data_r4c9xsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4c9x 
_cell.length_a      36.2000 
_cell.length_b      60.0199 
_cell.length_c      67.0001 
_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   0.97950 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.198 
_diffrn_reflns.pdbx_d_res_low    44.705 
_diffrn_reflns.limit_h_max       30 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       50 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       55 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            46440 
_diffrn_reflns.pdbx_number_obs   46177 
# 
_entry.id   4c9x 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4c9x 
_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   28 o  316.172   6.2263  1004.62   55.585  1004.62   55.585  1004.62   55.585  316.172   8.8054  316.172   8.8054 0.000000 0.000000 
1 1 1    0    0   30 o   93.798   3.8741   88.975   10.205   88.975   10.205   88.975   10.205   93.798   5.4788   93.798   5.4788 0.000000 0.000000 
1 1 1    0    0   32 o   17.069   6.4333   4.2368   4.1692   4.2368   4.1692   4.2368   4.1692   17.069   9.0981   17.069   9.0981 0.000000 0.000000 
1 1 1    0    0   34 o  117.226   3.9899  138.655   13.164  138.655   13.164  138.655   13.164  117.226   5.6426  117.226   5.6426 0.000000 0.000000 
1 1 1    0    0   36 o   18.329   6.3554   5.0016   3.8780   5.0016   3.8780   5.0016   3.8780   18.329   8.9879   18.329   8.9879 0.000000 0.000000 
1 1 1    0    0   38 o   56.424   4.0562   32.960   6.3527   32.960   6.3527   32.960   6.3527   56.424   5.7364   56.424   5.7364 0.000000 0.000000 
1 1 1    0    0   42 o   9.6246   4.5108  -0.4817   3.0915  -0.4817   3.0915  -0.4817   3.0915   9.6246   6.3792   9.6246   6.3792 0.000000 0.000000 
1 1 1    0    0   44 o   60.346   3.9657   37.731   6.6596   37.731   6.6596   37.731   6.6596   60.346   5.6084   60.346   5.6084 0.000000 0.000000 
1 1 1    0    0   46 o   94.309   3.8884   90.993   10.299   90.993   10.299   90.993   10.299   94.309   5.4990   94.309   5.4990 0.000000 0.000000 
1 1 1    0    0   48 o   38.729   4.9900   16.666   4.9541   16.666   4.9541   16.666   4.9541   38.729   7.0569   38.729   7.0569 0.000000 0.000000 
1 1 1    0    0   50 o   10.655   4.8108   0.5827   3.1232   0.5827   3.1232   0.5827   3.1232   10.655   6.8035   10.655   6.8035 0.000000 0.000000 
1 1 1    0    0   52 o   68.800   3.9661   49.594   7.6180   49.594   7.6180   49.594   7.6180   68.800   5.6089   68.800   5.6089 0.000000 0.000000 
1 1 1    0    1    2 o   42.180   3.3333   18.454   3.8907   18.454   3.8907   18.454   3.8907   42.180   4.7140   42.180   4.7140 -0.000000 0.000000 
1 1 1    0    1    3 o   20.982   4.0216   5.2653   2.0591   5.2653   2.0591   5.2653   2.0591   20.982   5.6873   20.982   5.6873 -0.000000 0.000000 
1 1 1    0    1    4 o  132.721   2.7159  176.622   10.176  176.622   10.176  176.622   10.176  132.721   3.8409  132.721   3.8409 -0.000000 0.000000 
1 1 1    0    1    5 o  659.222   11.493  4369.27  213.997  4369.27  213.997  4369.27  213.997  659.222   16.253  659.222   16.253 -0.000000 0.000000 
1 1 1    0    1    6 o  856.325   14.746  7396.21  356.688  7396.21  356.688  7396.21  356.688  856.325   20.854  856.325   20.854 -0.000000 0.000000 
1 1 1    0    1   24 o   23.597   5.7333   7.2537   3.4350   7.2537   3.4350   7.2537   3.4350   23.597   8.1081   23.597   8.1081 -0.000000 0.000000 
1 1 1    0    1   25 o  167.887   4.3209  283.533   20.459  283.533   20.459  283.533   20.459  167.887   6.1106  167.887   6.1106 -0.000000 0.000000 
1 1 1    0    1   26 o  206.605   4.7615  429.304   27.760  429.304   27.760  429.304   27.760  206.605   6.7338  206.605   6.7338 -0.000000 0.000000 
1 1 1    0    1   27 o  178.105   4.4365  319.204   22.288  319.204   22.288  319.204   22.288  178.105   6.2742  178.105   6.2742 -0.000000 0.000000 
1 1 1    0    1   28 o  122.991   3.9246  152.507   13.593  152.507   13.593  152.507   13.593  122.991   5.5502  122.991   5.5502 -0.000000 0.000000 
1 1 1    0    1   29 o  337.495   6.5508  1148.23   62.428  1148.23   62.428  1148.23   62.428  337.495   9.2642  337.495   9.2642 -0.000000 0.000000 
1 1 1    0    1   30 o  213.241   4.8739  457.758   29.329  457.758   29.329  457.758   29.329  213.241   6.8927  213.241   6.8927 -0.000000 0.000000 
1 1 1    0    1   31 o   77.723   3.8929   61.461   8.4715   61.461   8.4715   61.461   8.4715   77.723   5.5054   77.723   5.5054 -0.000000 0.000000 
1 1 1    0    1   32 o   97.102   3.9023   95.452   10.645   95.452   10.645   95.452   10.645   97.102   5.5187   97.102   5.5187 -0.000000 0.000000 
1 1 1    0    1   33 o   10.761   4.6979   0.9745   2.7396   0.9745   2.7396   0.9745   2.7396   10.761   6.6438   10.761   6.6438 -0.000000 0.000000 
1 1 1    0    1   34 o   52.046   2.9894   27.682   4.3440   27.682   4.3440   27.682   4.3440   52.046   4.2276   52.046   4.2276 -0.000000 0.000000 
1 1 1    0    1   35 o   62.602   2.8085   39.752   4.9317   39.752   4.9317   39.752   4.9317   62.602   3.9718   62.602   3.9718 -0.000000 0.000000 
1 1 1    0    1   36 o  112.019   2.7658  126.310   8.7398  126.310   8.7398  126.310   8.7398  112.019   3.9115  112.019   3.9115 -0.000000 0.000000 
1 1 1    0    1   37 o  165.677   3.0741  276.293   14.383  276.293   14.383  276.293   14.383  165.677   4.3474  165.677   4.3474 -0.000000 0.000000 
1 1 1    0    1   38 f   11.899   5.1300   1.4073   3.1852   1.4073   3.1852   1.4073   3.1852   11.899   7.2549   11.899   7.2549 -0.000000 0.000000 
1 1 1    0    1   39 o   47.554   4.1588   23.895   5.4532   23.895   5.4532   23.895   5.4532   47.554   5.8814   47.554   5.8814 -0.000000 0.000000 
1 1 1    0    1   40 o   69.290   3.9147   49.464   7.5764   49.464   7.5764   49.464   7.5764   69.290   5.5362   69.290   5.5362 -0.000000 0.000000 
1 1 1    0    1   41 o  102.417   3.9175  107.181   11.278  107.181   11.278  107.181   11.278  102.417   5.5402  102.417   5.5402 -0.000000 0.000000 
1 1 1    0    1   42 o   12.349   4.7809   2.2209   2.3528   2.2209   2.3528   2.2209   2.3528   12.349   6.7613   12.349   6.7613 -0.000000 0.000000 
1 1 1    0    1   43 f   60.198   2.7299   37.002   4.6089   37.002   4.6089   37.002   4.6089   60.198   3.8606   60.198   3.8606 -0.000000 0.000000 
1 1 1    0    1   44 o   36.951   3.1177   14.403   3.1807   14.403   3.1807   14.403   3.1807   36.951   4.4091   36.951   4.4091 -0.000000 0.000000 
1 1 1    0    1   45 o   46.801   2.9608   22.711   3.8600   22.711   3.8600   22.711   3.8600   46.801   4.1872   46.801   4.1872 -0.000000 0.000000 
1 1 1    0    1   46 o   63.020   2.7476   40.679   4.8590   40.679   4.8590   40.679   4.8590   63.020   3.8857   63.020   3.8857 -0.000000 0.000000 
1 1 1    0    1   48 o   7.6979   3.6440  -0.4920   2.1244  -0.4920   2.1244  -0.4920   2.1244   7.6979   5.1535   7.6979   5.1535 -0.000000 0.000000 
1 1 1    0    1   49 o   6.0676   3.0288  -1.8278   1.9300  -1.8278   1.9300  -1.8278   1.9300   6.0676   4.2833   6.0676   4.2833 -0.000000 0.000000 
1 1 1    0    1   50 o   14.431   5.0323   3.3008   2.4368   3.3008   2.4368   3.3008   2.4368   14.431   7.1168   14.431   7.1168 -0.000000 0.000000 
1 1 1    0    1   51 o   8.9747   4.0306   0.5493   2.1668   0.5493   2.1668   0.5493   2.1668   8.9747   5.7001   8.9747   5.7001 -0.000000 0.000000 
1 1 1    0    1   52 o   17.815   5.1979   4.7609   2.5842   4.7609   2.5842   4.7609   2.5842   17.815   7.3509   17.815   7.3509 -0.000000 0.000000 
1 1 1    0    1   53 o   17.052   6.1941   5.0808   3.7647   5.0808   3.7647   5.0808   3.7647   17.052   8.7598   17.052   8.7598 -0.000000 0.000000 
1 1 1    0    1   54 o   23.312   6.7231   8.7322   4.3383   8.7322   4.3383   8.7322   4.3383   23.312   9.5079   23.312   9.5079 -0.000000 0.000000 
1 1 1    0    1   55 o   22.146   6.5441   8.0275   4.0816   8.0275   4.0816   8.0275   4.0816   22.146   9.2548   22.146   9.2548 -0.000000 0.000000 
1 1 1    0    2    0 o  108.446   2.5759  118.012   7.8817  118.012   7.8817  118.012   7.8817  108.446   3.6429  108.446   3.6429 -0.000000 0.000000 
1 1 1    0    2    1 o  189.459   2.2131  359.279   11.852  359.279   11.852  359.279   11.852  189.459   3.1298  189.459   3.1298 -0.000000 0.000000 
1 1 1    0    2    2 o  251.943   3.7086  635.773   26.402  635.773   26.402  635.773   26.402  251.943   5.2448  251.943   5.2448 -0.000000 0.000000 
1 1 1    0    2    3 o  205.202   3.2806  421.832   19.019  421.832   19.019  421.832   19.019  205.202   4.6395  205.202   4.6395 -0.000000 0.000000 
1 1 1    0    2    4 f  134.378   2.7253  181.053   10.339  181.053   10.339  181.053   10.339  134.378   3.8541  134.378   3.8541 -0.000000 0.000000 
1 1 1    0    2    5 o  489.632   6.1944  2402.33   85.725  2402.33   85.725  2402.33   85.725  489.632   8.7603  489.632   8.7603 -0.000000 0.000000 
1 1 1    0    2    6 o  283.407   4.0143  804.592   32.150  804.592   32.150  804.592   32.150  283.407   5.6771  283.407   5.6771 -0.000000 0.000000 
1 1 1    0    2    7 o  337.179   4.5625  1139.11   43.476  1139.11   43.476  1139.11   43.476  337.179   6.4523  337.179   6.4523 -0.000000 0.000000 
1 1 1    0    2    8 o  440.206   8.0264  1948.08   99.789  1948.08   99.789  1948.08   99.789  440.206   11.351  440.206   11.351 -0.000000 0.000000 
1 1 1    0    2    9 f  211.763   4.7525  450.412   28.403  450.412   28.403  450.412   28.403  211.763   6.7211  211.763   6.7211 -0.000000 0.000000 
1 1 1    0    2   10 o  241.363   5.1351  585.080   34.986  585.080   34.986  585.080   34.986  241.363   7.2622  241.363   7.2622 -0.000000 0.000000 
1 1 1    0    2   11 o   99.211   3.6148   99.273   10.086   99.273   10.086   99.273   10.086   99.211   5.1120   99.211   5.1120 -0.000000 0.000000 
1 1 1    0    2   12 o   46.511   3.4747   22.359   4.4805   22.359   4.4805   22.359   4.4805   46.511   4.9140   46.511   4.9140 -0.000000 0.000000 
1 1 1    0    2   13 o  633.685   11.088  4036.45  198.460  4036.45  198.460  4036.45  198.460  633.685   15.680  633.685   15.680 -0.000000 0.000000 
1 1 1    0    2   14 o  145.233   4.0236  211.975   16.473  211.975   16.473  211.975   16.473  145.233   5.6903  145.233   5.6903 -0.000000 0.000000 
1 1 1    0    2   15 o  106.202   3.6992  113.642   11.054  113.642   11.054  113.642   11.054  106.202   5.2315  106.202   5.2315 -0.000000 0.000000 
1 1 1    0    2   16 o  337.899   6.4919  1145.39   61.944  1145.39   61.944  1145.39   61.944  337.899   9.1810  337.899   9.1810 -0.000000 0.000000 
1 1 1    0    2   17 o  628.150   11.001  3965.13  195.192  3965.13  195.192  3965.13  195.192  628.150   15.558  628.150   15.558 -0.000000 0.000000 
1 1 1    0    2   20 o  168.926   4.2998  286.668   20.486  286.668   20.486  286.668   20.486  168.926   6.0808  168.926   6.0808 -0.000000 0.000000 
1 1 1    0    2   21 o  419.144   7.7294  1766.29   91.495  1766.29   91.495  1766.29   91.495  419.144   10.931  419.144   10.931 -0.000000 0.000000 
1 1 1    0    2   24 o  491.107   8.8821  2435.91  123.199  2435.91  123.199  2435.91  123.199  491.107   12.561  491.107   12.561 -0.000000 0.000000 
1 1 1    0    2   25 o  101.243   3.7454  103.492   10.663  103.492   10.663  103.492   10.663  101.243   5.2969  101.243   5.2969 -0.000000 0.000000 
1 1 1    0    2   26 o   41.997   3.7550   17.868   4.5001   17.868   4.5001   17.868   4.5001   41.997   5.3104   41.997   5.3104 -0.000000 0.000000 
1 1 1    0    2   27 o   47.768   3.8336   23.731   5.0648   23.731   5.0648   23.731   5.0648   47.768   5.4215   47.768   5.4215 -0.000000 0.000000 
1 1 1    0    2   28 o  320.486   6.2978  1035.04   56.990  1035.04   56.990  1035.04   56.990  320.486   8.9064  320.486   8.9064 -0.000000 0.000000 
1 1 1    0    2   29 o  359.945   6.8794  1306.78   69.925  1306.78   69.925  1306.78   69.925  359.945   9.7290  359.945   9.7290 -0.000000 0.000000 
1 1 1    0    2   30 o  212.137   4.8558  453.038   29.069  453.038   29.069  453.038   29.069  212.137   6.8672  212.137   6.8672 -0.000000 0.000000 
1 1 1    0    2   31 o  430.409   7.9726  1875.68   96.910  1875.68   96.910  1875.68   96.910  430.409   11.275  430.409   11.275 -0.000000 0.000000 
1 1 1    0    2   32 o  145.392   4.1653  213.080   17.068  213.080   17.068  213.080   17.068  145.392   5.8906  145.392   5.8906 -0.000000 0.000000 
1 1 1    0    2   33 o   9.5235   4.5093  -0.9359   3.2576  -0.9359   3.2576  -0.9359   3.2576   9.5235   6.3771   9.5235   6.3771 -0.000000 0.000000 
1 1 1    0    2   34 o  102.216   3.8219  105.750   10.984  105.750   10.984  105.750   10.984  102.216   5.4050  102.216   5.4050 -0.000000 0.000000 
1 1 1    0    2   35 o   22.407   6.4231   7.0586   3.9669   7.0586   3.9669   7.0586   3.9669   22.407   9.0837   22.407   9.0837 -0.000000 0.000000 
1 1 1    0    2   36 f  100.655   2.7232  102.050   7.7281  102.050   7.7281  102.050   7.7281  100.655   3.8512  100.655   3.8512 -0.000000 0.000000 
1 1 1    0    2   37 o   14.070   5.5879   2.7569   3.3198   2.7569   3.3198   2.7569   3.3198   14.070   7.9025   14.070   7.9025 -0.000000 0.000000 
1 1 1    0    2   38 o   49.337   4.0877   25.557   5.5718   25.557   5.5718   25.557   5.5718   49.337   5.7809   49.337   5.7809 -0.000000 0.000000 
1 1 1    0    2   39 o   38.318   3.1669   15.376   3.3529   15.376   3.3529   15.376   3.3529   38.318   4.4786   38.318   4.4786 -0.000000 0.000000 
1 1 1    0    2   40 o  103.158   3.9290  108.567   11.394  108.567   11.394  108.567   11.394  103.158   5.5565  103.158   5.5565 -0.000000 0.000000 
1 1 1    0    2   41 o   56.364   4.1122   33.221   6.4306   33.221   6.4306   33.221   6.4306   56.364   5.8156   56.364   5.8156 -0.000000 0.000000 
1 1 1    0    2   42 o   76.075   3.9200   59.626   8.3452   59.626   8.3452   59.626   8.3452   76.075   5.5437   76.075   5.5437 -0.000000 0.000000 
1 1 1    0    2   43 f   14.067   4.9790   3.0122   2.3994   3.0122   2.3994   3.0122   2.3994   14.067   7.0414   14.067   7.0414 -0.000000 0.000000 
1 1 1    0    2   44 o   35.965   3.1722   13.235   3.2706   13.235   3.2706   13.235   3.2706   35.965   4.4861   35.965   4.4861 -0.000000 0.000000 
1 1 1    0    2   45 o   54.739   2.8315   30.807   4.3369   30.807   4.3369   30.807   4.3369   54.739   4.0043   54.739   4.0043 -0.000000 0.000000 
1 1 1    0    2   46 o   32.351   5.7860   12.731   4.5719   12.731   4.5719   12.731   4.5719   32.351   8.1827   32.351   8.1827 -0.000000 0.000000 
1 1 1    0    2   47 o   22.015   4.9799   6.3252   2.7246   6.3252   2.7246   6.3252   2.7246   22.015   7.0427   22.015   7.0427 -0.000000 0.000000 
1 1 1    0    2   48 o   12.003   5.1168   1.7698   3.0895   1.7698   3.0895   1.7698   3.0895   12.003   7.2362   12.003   7.2362 -0.000000 0.000000 
1 1 1    0    2   49 o   60.589   2.8057   37.936   4.7660   37.936   4.7660   37.936   4.7660   60.589   3.9679   60.589   3.9679 -0.000000 0.000000 
1 1 1    0    2   50 o   72.593   2.7457   54.332   5.6036   54.332   5.6036   54.332   5.6036   72.593   3.8830   72.593   3.8830 -0.000000 0.000000 
1 1 1    0    2   51 o   8.6930   3.9545   0.3615   2.1547   0.3615   2.1547   0.3615   2.1547   8.6930   5.5924   8.6930   5.5924 -0.000000 0.000000 
1 1 1    0    2   52 o   38.618   4.9242   17.281   4.8869   17.281   4.8869   17.281   4.8869   38.618   6.9638   38.618   6.9638 -0.000000 0.000000 
1 1 1    0    2   53 o   11.816   5.1446   1.7951   3.2684   1.7951   3.2684   1.7951   3.2684   11.816   7.2755   11.816   7.2755 -0.000000 0.000000 
1 1 1    0    2   54 o   7.8323   3.7262  -0.4808   2.2741  -0.4808   2.2741  -0.4808   2.2741   7.8323   5.2696   7.8323   5.2696 -0.000000 0.000000 
1 1 1    0    2   55 o   11.025   4.6265   1.7844   2.4571   1.7844   2.4571   1.7844   2.4571   11.025   6.5429   11.025   6.5429 -0.000000 0.000000 
1 1 1    0    3    1 f  163.415   2.0837  267.334   9.6242  267.334   9.6242  267.334   9.6242  163.415   2.9468  163.415   2.9468 -0.000000 0.000000 
1 1 1    0    3    2 o  335.788   3.2262  1128.44   30.628  1128.44   30.628  1128.44   30.628  335.788   4.5626  335.788   4.5626 -0.000000 0.000000 
1 1 1    0    3    3 o  279.237   3.9727  780.992   31.348  780.992   31.348  780.992   31.348  279.237   5.6182  279.237   5.6182 -0.000000 0.000000 
1 1 1    0    3    4 o  408.838   5.3019  1674.47   61.263  1674.47   61.263  1674.47   61.263  408.838   7.4980  408.838   7.4980 -0.000000 0.000000 
1 1 1    0    3    5 o  498.969   8.9293  2500.65  125.840  2500.65  125.840  2500.65  125.840  498.969   12.628  498.969   12.628 -0.000000 0.000000 
1 1 1    0    3    6 f  606.258   7.5023  3686.44  128.558  3686.44  128.558  3686.44  128.558  606.258   10.610  606.258   10.610 -0.000000 0.000000 
1 1 1    0    3    7 o  383.743   5.0339  1475.79   54.595  1475.79   54.595  1475.79   54.595  383.743   7.1190  383.743   7.1190 -0.000000 0.000000 
1 1 1    0    3    8 o  192.701   3.1840  372.154   17.333  372.154   17.333  372.154   17.333  192.701   4.5028  192.701   4.5028 -0.000000 0.000000 
1 1 1    0    3    9 o  110.285   2.5881  122.080   8.0537  122.080   8.0537  122.080   8.0537  110.285   3.6602  110.285   3.6602 -0.000000 0.000000 
1 1 1    0    3   10 o  167.662   2.9885  281.787   14.152  281.787   14.152  281.787   14.152  167.662   4.2264  167.662   4.2264 -0.000000 0.000000 
1 1 1    0    3   11 o  122.339   3.7884  150.625   13.055  150.625   13.055  150.625   13.055  122.339   5.3576  122.339   5.3576 -0.000000 0.000000 
1 1 1    0    3   12 o  551.400   9.7700  3055.84  152.161  3055.84  152.161  3055.84  152.161  551.400   13.817  551.400   13.817 -0.000000 0.000000 
1 1 1    0    3   13 o  382.760   7.1466  1470.06   77.250  1470.06   77.250  1470.06   77.250  382.760   10.107  382.760   10.107 -0.000000 0.000000 
1 1 1    0    3   14 o  560.972   9.9157  3159.89  157.111  3159.89  157.111  3159.89  157.111  560.972   14.023  560.972   14.023 -0.000000 0.000000 
1 1 1    0    3   15 o  169.249   4.2719  287.663   20.393  287.663   20.393  287.663   20.393  169.249   6.0414  169.249   6.0414 -0.000000 0.000000 
1 1 1    0    3   16 o  303.320   5.9921  922.952   51.319  922.952   51.319  922.952   51.319  303.320   8.4741  303.320   8.4741 -0.000000 0.000000 
1 1 1    0    3   17 o  349.710   6.6650  1227.05   65.820  1227.05   65.820  1227.05   65.820  349.710   9.4257  349.710   9.4257 -0.000000 0.000000 
1 1 1    0    3   19 o  229.169   5.0050  527.114   32.374  527.114   32.374  527.114   32.374  229.169   7.0782  229.169   7.0782 -0.000000 0.000000 
1 1 1    0    3   20 o   35.933   4.4992   13.966   4.1729   13.966   4.1729   13.966   4.1729   35.933   6.3629   35.933   6.3629 -0.000000 0.000000 
1 1 1    0    3   21 o  131.550   3.9458  174.142   14.624  174.142   14.624  174.142   14.624  131.550   5.5802  131.550   5.5802 -0.000000 0.000000 
1 1 1    0    3   25 f  156.682   4.1874  246.999   18.500  246.999   18.500  246.999   18.500  156.682   5.9219  156.682   5.9219 -0.000000 0.000000 
1 1 1    0    3   26 o   24.479   5.3877   7.5114   3.2596   7.5114   3.2596   7.5114   3.2596   24.479   7.6194   24.479   7.6194 -0.000000 0.000000 
1 1 1    0    3   27 o  372.274   7.0523  1398.04   74.139  1398.04   74.139  1398.04   74.139  372.274   9.9734  372.274   9.9734 -0.000000 0.000000 
1 1 1    0    3   28 o  151.559   4.1786  231.290   17.853  231.290   17.853  231.290   17.853  151.559   5.9095  151.559   5.9095 -0.000000 0.000000 
1 1 1    0    3   29 o   33.992   5.4124   13.200   4.5327   13.200   4.5327   13.200   4.5327   33.992   7.6543   33.992   7.6543 -0.000000 0.000000 
1 1 1    0    3   30 o   63.075   3.9215   40.792   6.8932   40.792   6.8932   40.792   6.8932   63.075   5.5458   63.075   5.5458 -0.000000 0.000000 
1 1 1    0    3   31 o   22.181   6.5175   6.9612   4.0546   6.9612   4.0546   6.9612   4.0546   22.181   9.2172   22.181   9.2172 -0.000000 0.000000 
1 1 1    0    3   32 o  105.864   3.8834  113.275   11.562  113.275   11.562  113.275   11.562  105.864   5.4920  105.864   5.4920 -0.000000 0.000000 
1 1 1    0    3   33 o   27.174   6.3280   9.4864   4.3020   9.4864   4.3020   9.4864   4.3020   27.174   8.9492   27.174   8.9492 -0.000000 0.000000 
1 1 1    0    3   34 o  114.604   3.9280  132.794   12.669  132.794   12.669  132.794   12.669  114.604   5.5550  114.604   5.5550 -0.000000 0.000000 
1 1 1    0    3   35 o   45.498   4.0498   21.028   5.2659   21.028   5.2659   21.028   5.2659   45.498   5.7272   45.498   5.7272 -0.000000 0.000000 
1 1 1    0    3   36 o   9.8412   4.3696   0.6172   2.4726   0.6172   2.4726   0.6172   2.4726   9.8412   6.1796   9.8412   6.1796 -0.000000 0.000000 
1 1 1    0    3   37 o  186.668   4.5915  353.335   24.178  353.335   24.178  353.335   24.178  186.668   6.4934  186.668   6.4934 -0.000000 0.000000 
1 1 1    0    3   38 o   64.856   3.8623   43.310   6.9881   43.310   6.9881   43.310   6.9881   64.856   5.4621   64.856   5.4621 -0.000000 0.000000 
1 1 1    0    3   39 o  109.173   2.7458  120.274   8.4553  120.274   8.4553  120.274   8.4553  109.173   3.8832  109.173   3.8832 -0.000000 0.000000 
1 1 1    0    3   40 o   88.946   2.6823   79.978   6.7215   79.978   6.7215   79.978   6.7215   88.946   3.7933   88.946   3.7933 -0.000000 0.000000 
1 1 1    0    3   41 o   17.630   6.2803   4.7537   3.8269   4.7537   3.8269   4.7537   3.8269   17.630   8.8817   17.630   8.8817 -0.000000 0.000000 
1 1 1    0    3   42 o   23.940   6.5558   8.0488   4.2001   8.0488   4.2001   8.0488   4.2001   23.940   9.2713   23.940   9.2713 -0.000000 0.000000 
1 1 1    0    3   43 o   32.109   3.6307   11.056   3.0909   11.056   3.0909   11.056   3.0909   32.109   5.1346   32.109   5.1346 -0.000000 0.000000 
1 1 1    0    3   44 o   40.317   3.1201   17.045   3.4835   17.045   3.4835   17.045   3.4835   40.317   4.4125   40.317   4.4125 -0.000000 0.000000 
1 1 1    0    3   45 o   54.822   2.8353   30.910   4.3495   30.910   4.3495   30.910   4.3495   54.822   4.0097   54.822   4.0097 -0.000000 0.000000 
1 1 1    0    3   46 o   35.070   5.7144   14.627   4.9272   14.627   4.9272   14.627   4.9272   35.070   8.0814   35.070   8.0814 -0.000000 0.000000 
1 1 1    0    3   47 o   35.087   3.2140   12.783   3.1919   12.783   3.1919   12.783   3.1919   35.087   4.5453   35.087   4.5453 -0.000000 0.000000 
1 1 1    0    3   48 o   81.586   3.8948   69.781   8.9044   69.781   8.9044   69.781   8.9044   81.586   5.5081   81.586   5.5081 -0.000000 0.000000 
1 1 1    0    3   49 f   9.8619   4.1598   1.2104   2.0034   1.2104   2.0034   1.2104   2.0034   9.8619   5.8828   9.8619   5.8828 -0.000000 0.000000 
1 1 1    0    3   50 o   7.4753   3.5548  -0.5521   2.0657  -0.5521   2.0657  -0.5521   2.0657   7.4753   5.0273   7.4753   5.0273 -0.000000 0.000000 
1 1 1    0    3   51 o   46.656   4.3567   24.245   5.5910   24.245   5.5910   24.245   5.5910   46.656   6.1613   46.656   6.1613 -0.000000 0.000000 
1 1 1    0    3   52 o   12.344   5.2351   2.1121   3.2015   2.1121   3.2015   2.1121   3.2015   12.344   7.4035   12.344   7.4035 -0.000000 0.000000 
1 1 1    0    3   53 o   22.838   6.0160   7.7536   3.6026   7.7536   3.6026   7.7536   3.6026   22.838   8.5078   22.838   8.5078 -0.000000 0.000000 
1 1 1    0    3   54 o   13.653   5.6546   3.0617   3.5928   3.0617   3.5928   3.0617   3.5928   13.653   7.9968   13.653   7.9968 -0.000000 0.000000 
1 1 1    0    3   55 o   8.4046   4.0877  -1.1917   3.0091  -1.1917   3.0091  -1.1917   3.0091   8.4046   5.7809   8.4046   5.7809 -0.000000 0.000000 
1 1 1    0    4    0 o   33.238   2.5453   11.433   2.3436   11.433   2.3436   11.433   2.3436   33.238   3.5996   33.238   3.5996 -0.000000 0.000000 
1 1 1    0    4    1 o   13.622   2.7271   2.2500   0.9090   2.2500   0.9090   2.2500   0.9090   13.622   3.8568   13.622   3.8568 -0.000000 0.000000 
1 1 1    0    4    2 o  159.958   2.0606  256.150   9.3161  256.150   9.3161  256.150   9.3161  159.958   2.9142  159.958   2.9142 -0.000000 0.000000 
1 1 1    0    4    3 o  421.376   4.3439  1777.66   51.747  1777.66   51.747  1777.66   51.747  421.376   6.1431  421.376   6.1431 -0.000000 0.000000 
1 1 1    0    4    4 o  303.934   4.2239  925.342   36.280  925.342   36.280  925.342   36.280  303.934   5.9736  303.934   5.9736 -0.000000 0.000000 
1 1 1    0    4    5 f   26.037   2.3836   7.1161   1.7083   7.1161   1.7083   7.1161   1.7083   26.037   3.3709   26.037   3.3709 -0.000000 0.000000 
1 1 1    0    4    6 o  136.079   2.7421  185.684   10.535  185.684   10.535  185.684   10.535  136.079   3.8779  136.079   3.8779 -0.000000 0.000000 
1 1 1    0    4    7 o   19.369   2.7766   4.1774   1.3480   4.1774   1.3480   4.1774   1.3480   19.369   3.9268   19.369   3.9268 -0.000000 0.000000 
1 1 1    0    4    8 o  240.254   3.6064  578.458   24.482  578.458   24.482  578.458   24.482  240.254   5.1002  240.254   5.1002 -0.000000 0.000000 
1 1 1    0    4    9 o  134.006   2.7379  180.109   10.358  180.109   10.358  180.109   10.358  134.006   3.8720  134.006   3.8720 -0.000000 0.000000 
1 1 1    0    4   10 o   41.612   2.3877   17.661   2.7743   17.661   2.7743   17.661   2.7743   41.612   3.3768   41.612   3.3768 -0.000000 0.000000 
1 1 1    0    4   11 o  629.198   7.7683  3972.18  138.154  3972.18  138.154  3972.18  138.154  629.198   10.986  629.198   10.986 -0.000000 0.000000 
1 1 1    0    4   12 o  374.369   4.9602  1404.04   52.481  1404.04   52.481  1404.04   52.481  374.369   7.0147  374.369   7.0147 -0.000000 0.000000 
1 1 1    0    4   13 o  284.062   4.0258  808.205   32.316  808.205   32.316  808.205   32.316  284.062   5.6934  284.062   5.6934 -0.000000 0.000000 
1 1 1    0    4   14 o  507.265   9.0638  2582.87  129.859  2582.87  129.859  2582.87  129.859  507.265   12.818  507.265   12.818 -0.000000 0.000000 
1 1 1    0    4   15 o  207.141   4.7068  430.616   27.514  430.616   27.514  430.616   27.514  207.141   6.6565  207.141   6.6565 -0.000000 0.000000 
1 1 1    0    4   16 o  150.245   4.0754  226.819   17.263  226.819   17.263  226.819   17.263  150.245   5.7635  150.245   5.7635 -0.000000 0.000000 
1 1 1    0    4   19 o  345.535   6.6082  1198.29   64.479  1198.29   64.479  1198.29   64.479  345.535   9.3454  345.535   9.3454 -0.000000 0.000000 
1 1 1    0    4   20 o  165.501   4.2584  275.207   19.876  275.207   19.876  275.207   19.876  165.501   6.0223  165.501   6.0223 -0.000000 0.000000 
1 1 1    0    4   21 o  267.628   5.5149  719.382   41.667  719.382   41.667  719.382   41.667  267.628   7.7992  267.628   7.7992 -0.000000 0.000000 
1 1 1    0    4   22 o  177.275   4.3905  315.810   21.955  315.810   21.955  315.810   21.955  177.275   6.2091  177.275   6.2091 -0.000000 0.000000 
1 1 1    0    4   25 o  121.068   3.8579  147.697   13.153  147.697   13.153  147.697   13.153  121.068   5.4559  121.068   5.4559 -0.000000 0.000000 
1 1 1    0    4   26 o  320.495   6.2778  1034.34   56.812  1034.34   56.812  1034.34   56.812  320.495   8.8782  320.495   8.8782 -0.000000 0.000000 
1 1 1    0    4   27 o   30.584   5.4640   10.995   4.0818   10.995   4.0818   10.995   4.0818   30.584   7.7272   30.584   7.7272 -0.000000 0.000000 
1 1 1    0    4   28 o   43.612   4.0706   19.432   4.9935   19.432   4.9935   19.432   4.9935   43.612   5.7567   43.612   5.7567 -0.000000 0.000000 
1 1 1    0    4   29 o  153.501   4.1959  237.252   18.158  237.252   18.158  237.252   18.158  153.501   5.9338  153.501   5.9338 -0.000000 0.000000 
1 1 1    0    4   30 o  202.455   4.7280  412.639   27.009  412.639   27.009  412.639   27.009  202.455   6.6863  202.455   6.6863 -0.000000 0.000000 
1 1 1    0    4   31 o  225.692   5.0155  513.029   31.947  513.029   31.947  513.029   31.947  225.692   7.0929  225.692   7.0929 -0.000000 0.000000 
1 1 1    0    4   32 o   45.249   4.1281   20.848   5.2942   20.848   5.2942   20.848   5.2942   45.249   5.8380   45.249   5.8380 -0.000000 0.000000 
1 1 1    0    4   33 o  132.256   4.0402  176.539   15.052  176.539   15.052  176.539   15.052  132.256   5.7137  132.256   5.7137 -0.000000 0.000000 
1 1 1    0    4   34 o   59.210   3.9288   36.116   6.4717   36.116   6.4717   36.116   6.4717   59.210   5.5561   59.210   5.5561 -0.000000 0.000000 
1 1 1    0    4   35 o   41.586   4.3736   18.135   4.9253   18.135   4.9253   18.135   4.9253   41.586   6.1852   41.586   6.1852 -0.000000 0.000000 
1 1 1    0    4   36 o   18.636   6.0792   5.1380   3.5006   5.1380   3.5006   5.1380   3.5006   18.636   8.5973   18.636   8.5973 -0.000000 0.000000 
1 1 1    0    4   37 o  106.772   3.8700  115.761   11.622  115.761   11.622  115.761   11.622  106.772   5.4730  106.772   5.4730 -0.000000 0.000000 
1 1 1    0    4   38 o   88.339   3.7934   79.556   9.4057   79.556   9.4057   79.556   9.4057   88.339   5.3647   88.339   5.3647 -0.000000 0.000000 
1 1 1    0    4   39 o   59.081   3.8521   36.149   6.3345   36.149   6.3345   36.149   6.3345   59.081   5.4476   59.081   5.4476 -0.000000 0.000000 
1 1 1    0    4   40 o  110.492   3.9067  124.451   12.144  124.451   12.144  124.451   12.144  110.492   5.5248  110.492   5.5248 -0.000000 0.000000 
1 1 1    0    4   41 o   86.977   3.8087   77.462   9.2954   77.462   9.2954   77.462   9.2954   86.977   5.3862   86.977   5.3862 -0.000000 0.000000 
1 1 1    0    4   42 o  101.923   3.9881  106.443   11.423  106.443   11.423  106.443   11.423  101.923   5.6400  101.923   5.6400 -0.000000 0.000000 
1 1 1    0    4   43 o   29.377   6.3320   11.041   4.5850   11.041   4.5850   11.041   4.5850   29.377   8.9548   29.377   8.9548 -0.000000 0.000000 
1 1 1    0    4   44 o  116.097   2.8236  136.773   9.2478  136.773   9.2478  136.773   9.2478  116.097   3.9931  116.097   3.9931 -0.000000 0.000000 
1 1 1    0    4   45 o   36.741   3.1006   14.270   3.1452   14.270   3.1452   14.270   3.1452   36.741   4.3849   36.741   4.3849 -0.000000 0.000000 
1 1 1    0    4   46 o   7.1128   3.4341  -0.9284   2.0414  -0.9284   2.0414  -0.9284   2.0414   7.1128   4.8566   7.1128   4.8566 -0.000000 0.000000 
1 1 1    0    4   47 o   64.027   2.7612   42.128   4.9619   42.128   4.9619   42.128   4.9619   64.027   3.9049   64.027   3.9049 -0.000000 0.000000 
1 1 1    0    4   48 o   28.417   5.7595   10.307   4.0089   10.307   4.0089   10.307   4.0089   28.417   8.1451   28.417   8.1451 -0.000000 0.000000 
1 1 1    0    4   49 o   14.775   5.6125   3.4819   3.1929   3.4819   3.1929   3.4819   3.1929   14.775   7.9373   14.775   7.9373 -0.000000 0.000000 
1 1 1    0    4   50 o   13.900   5.4708   3.0478   3.1434   3.0478   3.1434   3.0478   3.1434   13.900   7.7369   13.900   7.7369 -0.000000 0.000000 
1 1 1    0    4   51 o   64.477   4.4431   45.517   7.9616   45.517   7.9616   45.517   7.9616   64.477   6.2835   64.477   6.2835 -0.000000 0.000000 
1 1 1    0    4   52 o   45.535   3.2397   22.150   4.0958   22.150   4.0958   22.150   4.0958   45.535   4.5816   45.535   4.5816 -0.000000 0.000000 
1 1 1    0    4   53 o   6.4821   3.3304  -4.9158   3.0527  -4.9158   3.0527  -4.9158   3.0527   6.4821   4.7099   6.4821   4.7099 -0.000000 0.000000 
1 1 1    0    4   54 o   50.343   3.4764   27.588   4.8636   27.588   4.8636   27.588   4.8636   50.343   4.9164   50.343   4.9164 -0.000000 0.000000 
1 1 1    0    4   55 o   35.592   4.1500   14.501   3.8832   14.501   3.8832   14.501   3.8832   35.592   5.8690   35.592   5.8690 -0.000000 0.000000 
1 1 1    0    5    1 o  438.444   3.9425  1924.14   48.873  1924.14   48.873  1924.14   48.873  438.444   5.5755  438.444   5.5755 -0.000000 0.000000 
1 1 1    0    5    2 o  382.706   3.5274  1465.95   38.168  1465.95   38.168  1465.95   38.168  382.706   4.9886  382.706   4.9886 -0.000000 0.000000 
1 1 1    0    5    3 o   42.445   1.7699   18.205   2.1094   18.205   2.1094   18.205   2.1094   42.445   2.5030   42.445   2.5030 -0.000000 0.000000 
1 1 1    0    5    4 o  496.781   5.0877  2471.80   71.454  2471.80   71.454  2471.80   71.454  496.781   7.1951  496.781   7.1951 -0.000000 0.000000 
1 1 1    0    5    5 f  273.520   3.2385  749.094   25.038  749.094   25.038  749.094   25.038  273.520   4.5799  273.520   4.5799 -0.000000 0.000000 
1 1 1    0    5    6 o   71.933   2.4244   52.111   4.9087   52.111   4.9087   52.111   4.9087   71.933   3.4286   71.933   3.4286 -0.000000 0.000000 
1 1 1    0    5    7 o  197.593   3.2308  391.294   18.035  391.294   18.035  391.294   18.035  197.593   4.5691  197.593   4.5691 -0.000000 0.000000 
1 1 1    0    5    8 o   21.616   2.6951   5.0484   1.5053   5.0484   1.5053   5.0484   1.5053   21.616   3.8114   21.616   3.8114 -0.000000 0.000000 
1 1 1    0    5    9 o   79.412   2.4382   63.441   5.4543   63.441   5.4543   63.441   5.4543   79.412   3.4482   79.412   3.4482 -0.000000 0.000000 
1 1 1    0    5   10 o  177.651   3.0634  316.300   15.373  316.300   15.373  316.300   15.373  177.651   4.3323  177.651   4.3323 -0.000000 0.000000 
1 1 1    0    5   11 o   98.943   2.5358   98.304   7.0762   98.304   7.0762   98.304   7.0762   98.943   3.5862   98.943   3.5862 -0.000000 0.000000 
1 1 1    0    5   12 o  678.496   8.3260  4616.38  159.674  4616.38  159.674  4616.38  159.674  678.496   11.775  678.496   11.775 -0.000000 0.000000 
1 1 1    0    5   13 o  304.151   4.2237  926.537   36.304  926.537   36.304  926.537   36.304  304.151   5.9732  304.151   5.9732 -0.000000 0.000000 
1 1 1    0    5   14 o  520.269   6.5377  2711.95   96.138  2711.95   96.138  2711.95   96.138  520.269   9.2457  520.269   9.2457 -0.000000 0.000000 
1 1 1    0    5   15 o  422.727   5.4728  1790.00   65.387  1790.00   65.387  1790.00   65.387  422.727   7.7397  422.727   7.7397 -0.000000 0.000000 
1 1 1    0    5   16 o  260.163   5.3906  679.076   39.591  679.076   39.591  679.076   39.591  260.163   7.6234  260.163   7.6234 -0.000000 0.000000 
1 1 1    0    5   18 o  620.869   10.888  3876.34  190.949  3876.34  190.949  3876.34  190.949  620.869   15.399  620.869   15.399 -0.000000 0.000000 
1 1 1    0    5   19 f  381.665   7.1415  1462.31   76.973  1462.31   76.973  1462.31   76.973  381.665   10.100  381.665   10.100 -0.000000 0.000000 
1 1 1    0    5   20 o   58.753   3.6124   35.318   5.9164   35.318   5.9164   35.318   5.9164   58.753   5.1087   58.753   5.1087 -0.000000 0.000000 
1 1 1    0    5   21 o  513.512   9.1993  2655.69  133.424  2655.69  133.424  2655.69  133.424  513.512   13.010  513.512   13.010 -0.000000 0.000000 
1 1 1    0    5   22 o  175.624   4.3656  309.980   21.627  309.980   21.627  309.980   21.627  175.624   6.1739  175.624   6.1739 -0.000000 0.000000 
1 1 1    0    5   26 o  108.899   3.7599  119.641   11.522  119.641   11.522  119.641   11.522  108.899   5.3173  108.899   5.3173 -0.000000 0.000000 
1 1 1    0    5   27 o   68.528   3.7241   47.876   7.1341   47.876   7.1341   47.876   7.1341   68.528   5.2667   68.528   5.2667 -0.000000 0.000000 
1 1 1    0    5   28 f  164.656   4.2958  272.894   19.947  272.894   19.947  272.894   19.947  164.656   6.0752  164.656   6.0752 -0.000000 0.000000 
1 1 1    0    5   29 o   50.158   4.0271   26.175   5.5867   26.175   5.5867   26.175   5.5867   50.158   5.6952   50.158   5.6952 -0.000000 0.000000 
1 1 1    0    5   30 o  241.490   5.2078  587.291   35.498  587.291   35.498  587.291   35.498  241.490   7.3649  241.490   7.3649 -0.000000 0.000000 
1 1 1    0    5   31 o  140.890   4.0867  200.066   16.226  200.066   16.226  200.066   16.226  140.890   5.7795  140.890   5.7795 -0.000000 0.000000 
1 1 1    0    5   32 o  195.183   4.6484  383.772   25.598  383.772   25.598  383.772   25.598  195.183   6.5738  195.183   6.5738 -0.000000 0.000000 
1 1 1    0    5   33 o   71.310   3.7925   51.881   7.5634   51.881   7.5634   51.881   7.5634   71.310   5.3635   71.310   5.3635 -0.000000 0.000000 
1 1 1    0    5   34 o   38.969   4.5977   16.287   4.6953   16.287   4.6953   16.287   4.6953   38.969   6.5021   38.969   6.5021 -0.000000 0.000000 
1 1 1    0    5   35 o  140.085   4.0873  198.338   16.135  198.338   16.135  198.338   16.135  140.085   5.7803  140.085   5.7803 -0.000000 0.000000 
1 1 1    0    5   36 o   66.552   3.7789   45.398   7.0238   45.398   7.0238   45.398   7.0238   66.552   5.3442   66.552   5.3442 -0.000000 0.000000 
1 1 1    0    5   37 o   65.375   3.7931   43.912   6.9220   43.912   6.9220   43.912   6.9220   65.375   5.3642   65.375   5.3642 -0.000000 0.000000 
1 1 1    0    5   38 o  129.026   3.9939  169.034   14.515  169.034   14.515  169.034   14.515  129.026   5.6483  129.026   5.6483 -0.000000 0.000000 
1 1 1    0    5   39 o   60.927   3.8259   38.375   6.4945   38.375   6.4945   38.375   6.4945   60.927   5.4106   60.927   5.4106 -0.000000 0.000000 
1 1 1    0    5   40 o   98.738   3.8246   99.509   10.614   99.509   10.614   99.509   10.614   98.738   5.4088   98.738   5.4088 -0.000000 0.000000 
1 1 1    0    5   41 o   29.458   5.4999   10.465   3.9497   10.465   3.9497   10.465   3.9497   29.458   7.7781   29.458   7.7781 -0.000000 0.000000 
1 1 1    0    5   44 o   17.672   6.4767   4.8876   4.1369   4.8876   4.1369   4.8876   4.1369   17.672   9.1594   17.672   9.1594 -0.000000 0.000000 
1 1 1    0    5   45 o   6.1463   3.1796  -5.5268   2.9242  -5.5268   2.9242  -5.5268   2.9242   6.1463   4.4967   6.1463   4.4967 -0.000000 0.000000 
1 1 1    0    5   46 o   5.6978   2.8726  -2.1538   1.8596  -2.1538   1.8596  -2.1538   1.8596   5.6978   4.0624   5.6978   4.0624 -0.000000 0.000000 
1 1 1    0    5   47 o   8.0591   3.7461  -0.0935   2.0749  -0.0935   2.0749  -0.0935   2.0749   8.0591   5.2978   8.0591   5.2978 -0.000000 0.000000 
1 1 1    0    5   48 o   41.183   3.1986   17.974   3.6474   17.974   3.6474   17.974   3.6474   41.183   4.5236   41.183   4.5236 -0.000000 0.000000 
1 1 1    0    5   49 o   54.701   4.0280   32.140   6.1112   32.140   6.1112   32.140   6.1112   54.701   5.6965   54.701   5.6965 -0.000000 0.000000 
1 1 1    0    5   50 o   11.212   4.9523   1.2493   3.1251   1.2493   3.1251   1.2493   3.1251   11.212   7.0036   11.212   7.0036 -0.000000 0.000000 
1 1 1    0    5   51 o   35.169   3.8082   13.543   3.5954   13.543   3.5954   13.543   3.5954   35.169   5.3855   35.169   5.3855 -0.000000 0.000000 
1 1 1    0    5   52 o   56.013   3.0684   33.050   4.8036   33.050   4.8036   33.050   4.8036   56.013   4.3393   56.013   4.3393 -0.000000 0.000000 
1 1 1    0    5   53 o   11.072   4.7055   1.6853   2.5952   1.6853   2.5952   1.6853   2.5952   11.072   6.6546   11.072   6.6546 -0.000000 0.000000 
1 1 1    0    5   54 o   15.491   5.3372   4.0377   2.7280   4.0377   2.7280   4.0377   2.7280   15.491   7.5480   15.491   7.5480 -0.000000 0.000000 
1 1 1    0    5   55 o   6.5144   3.2171  -1.4701   2.0621  -1.4701   2.0621  -1.4701   2.0621   6.5144   4.5496   6.5144   4.5496 -0.000000 0.000000 
1 1 1    0    6    0 o  187.307   3.1691  351.502   16.768  351.502   16.768  351.502   16.768  187.307   4.4818  187.307   4.4818 -0.000000 0.000000 
1 1 1    0    6    1 o  1761.36   14.788 31280.35  736.505 31280.35  736.505 31280.35  736.505  1761.36   20.914  1761.36   20.914 -0.000000 0.000000 
1 1 1    0    6    2 o   82.480   1.7625   68.223   4.1034   68.223   4.1034   68.223   4.1034   82.480   2.4926   82.480   2.4926 -0.000000 0.000000 
1 1 1    0    6    3 o  424.455   3.8977  1803.64   46.776  1803.64   46.776  1803.64   46.776  424.455   5.5122  424.455   5.5122 -0.000000 0.000000 
1 1 1    0    6    4 o  370.629   4.0010  1375.61   41.920  1375.61   41.920  1375.61   41.920  370.629   5.6583  370.629   5.6583 -0.000000 0.000000 
1 1 1    0    6    5 o  363.058   4.0001  1320.17   41.054  1320.17   41.054  1320.17   41.054  363.058   5.6569  363.058   5.6569 -0.000000 0.000000 
1 1 1    0    6    6 o  279.209   3.2428  780.692   25.594  780.692   25.594  780.692   25.594  279.209   4.5860  279.209   4.5860 -0.000000 0.000000 
1 1 1    0    6    7 o  504.926   6.3701  2558.48   90.910  2558.48   90.910  2558.48   90.910  504.926   9.0087  504.926   9.0087 -0.000000 0.000000 
1 1 1    0    6    8 o  218.950   3.4190  480.426   21.150  480.426   21.150  480.426   21.150  218.950   4.8351  218.950   4.8351 -0.000000 0.000000 
1 1 1    0    6    9 o  355.471   4.7573  1266.37   47.793  1266.37   47.793  1266.37   47.793  355.471   6.7279  355.471   6.7279 -0.000000 0.000000 
1 1 1    0    6   10 o  171.970   3.0209  296.388   14.673  296.388   14.673  296.388   14.673  171.970   4.2721  171.970   4.2721 -0.000000 0.000000 
1 1 1    0    6   11 o  524.710   6.5855  2759.35   97.666  2759.35   97.666  2759.35   97.666  524.710   9.3133  524.710   9.3133 -0.000000 0.000000 
1 1 1    0    6   12 o  445.782   5.7137  1990.78   71.988  1990.78   71.988  1990.78   71.988  445.782   8.0803  445.782   8.0803 -0.000000 0.000000 
1 1 1    0    6   13 o  141.234   2.7957  199.974   11.149  199.974   11.149  199.974   11.149  141.234   3.9538  141.234   3.9538 -0.000000 0.000000 
1 1 1    0    6   14 o  102.251   2.5665  104.963   7.4021  104.963   7.4021  104.963   7.4021  102.251   3.6296  102.251   3.6296 -0.000000 0.000000 
1 1 1    0    6   15 o  245.540   3.6656  603.893   25.432  603.893   25.432  603.893   25.432  245.540   5.1840  245.540   5.1840 -0.000000 0.000000 
1 1 1    0    6   17 o  173.633   4.3365  302.779   21.239  302.779   21.239  302.779   21.239  173.633   6.1327  173.633   6.1327 -0.000000 0.000000 
1 1 1    0    6   18 o  272.544   5.5641  745.402   42.813  745.402   42.813  745.402   42.813  272.544   7.8688  272.544   7.8688 -0.000000 0.000000 
1 1 1    0    6   19 o  302.866   5.9898  920.681   51.222  920.681   51.222  920.681   51.222  302.866   8.4708  302.866   8.4708 -0.000000 0.000000 
1 1 1    0    6   20 o  133.828   3.9351  180.180   14.839  180.180   14.839  180.180   14.839  133.828   5.5651  133.828   5.5651 -0.000000 0.000000 
1 1 1    0    6   21 o  189.162   4.5117  359.491   24.079  359.491   24.079  359.491   24.079  189.162   6.3805  189.162   6.3805 -0.000000 0.000000 
1 1 1    0    6   22 o  522.178   9.3482  2749.92  137.872  2749.92  137.872  2749.92  137.872  522.178   13.220  522.178   13.220 -0.000000 0.000000 
1 1 1    0    6   26 o  127.191   3.9155  163.009   14.028  163.009   14.028  163.009   14.028  127.191   5.5373  127.191   5.5373 -0.000000 0.000000 
1 1 1    0    6   27 o  136.341   4.0078  187.258   15.397  187.258   15.397  187.258   15.397  136.341   5.6678  136.341   5.6678 -0.000000 0.000000 
1 1 1    0    6   28 o  220.583   4.9261  489.616   30.667  489.616   30.667  489.616   30.667  220.583   6.9666  220.583   6.9666 -0.000000 0.000000 
1 1 1    0    6   29 f   47.020   4.0320   23.121   5.2313   23.121   5.2313   23.121   5.2313   47.020   5.7020   47.020   5.7020 -0.000000 0.000000 
1 1 1    0    6   30 o  128.429   3.9626  166.292   14.335  166.292   14.335  166.292   14.335  128.429   5.6040  128.429   5.6040 -0.000000 0.000000 
1 1 1    0    6   31 o   20.142   6.1379   5.8180   3.5679   5.8180   3.5679   5.8180   3.5679   20.142   8.6803   20.142   8.6803 -0.000000 0.000000 
1 1 1    0    6   32 o   90.779   3.7705   83.478   9.6115   83.478   9.6115   83.478   9.6115   90.779   5.3322   90.779   5.3322 -0.000000 0.000000 
1 1 1    0    6   33 o  211.661   4.8441  452.029   28.934  452.029   28.934  452.029   28.934  211.661   6.8506  211.661   6.8506 -0.000000 0.000000 
1 1 1    0    6   34 o   94.077   3.7762   89.704   9.9803   89.704   9.9803   89.704   9.9803   94.077   5.3404   94.077   5.3404 -0.000000 0.000000 
1 1 1    0    6   35 o   68.349   3.7632   47.792   7.1883   47.792   7.1883   47.792   7.1883   68.349   5.3220   68.349   5.3220 -0.000000 0.000000 
1 1 1    0    6   36 f   17.691   5.8355   4.6456   3.2297   4.6456   3.2297   4.6456   3.2297   17.691   8.2527   17.691   8.2527 -0.000000 0.000000 
1 1 1    0    6   37 o  109.835   3.8665  122.506   11.948  122.506   11.948  122.506   11.948  109.835   5.4681  109.835   5.4681 -0.000000 0.000000 
1 1 1    0    6   38 o   13.029   5.1677   2.3753   2.8343   2.3753   2.8343   2.3753   2.8343   13.029   7.3083   13.029   7.3083 -0.000000 0.000000 
1 1 1    0    6   39 o   19.013   5.8955   5.2901   3.2851   5.2901   3.2851   5.2901   3.2851   19.013   8.3375   19.013   8.3375 -0.000000 0.000000 
1 1 1    0    6   40 o   15.609   5.6106   3.6935   3.0701   3.6935   3.0701   3.6935   3.0701   15.609   7.9346   15.609   7.9346 -0.000000 0.000000 
1 1 1    0    6   41 o   78.535   3.7835   63.314   8.3253   63.314   8.3253   63.314   8.3253   78.535   5.3507   78.535   5.3507 -0.000000 0.000000 
1 1 1    0    6   42 o  166.838   4.4074  285.197   20.735  285.197   20.735  285.197   20.735  166.838   6.2330  166.838   6.2330 -0.000000 0.000000 
1 1 1    0    6   46 o   51.254   2.8710   27.175   4.1108   27.175   4.1108   27.175   4.1108   51.254   4.0602   51.254   4.0602 -0.000000 0.000000 
1 1 1    0    6   47 o   56.474   2.8006   32.917   4.4290   32.917   4.4290   32.917   4.4290   56.474   3.9606   56.474   3.9606 -0.000000 0.000000 
1 1 1    0    6   48 o   48.443   4.0964   25.414   5.4786   25.414   5.4786   25.414   5.4786   48.443   5.7932   48.443   5.7932 -0.000000 0.000000 
1 1 1    0    6   49 o   11.854   5.3903   0.8575   3.9979   0.8575   3.9979   0.8575   3.9979   11.854   7.6230   11.854   7.6230 -0.000000 0.000000 
1 1 1    0    6   50 o   31.896   3.6281   11.154   3.0630   11.154   3.0630   11.154   3.0630   31.896   5.1309   31.896   5.1309 -0.000000 0.000000 
1 1 1    0    6   51 o   19.084   4.7928   5.0411   2.3505   5.0411   2.3505   5.0411   2.3505   19.084   6.7781   19.084   6.7781 -0.000000 0.000000 
1 1 1    0    6   52 o   42.632   3.2051   19.497   3.7874   19.497   3.7874   19.497   3.7874   42.632   4.5327   42.632   4.5327 -0.000000 0.000000 
1 1 1    0    6   53 o   37.771   3.2350   15.524   3.3718   15.524   3.3718   15.524   3.3718   37.771   4.5749   37.771   4.5749 -0.000000 0.000000 
1 1 1    0    6   54 o   29.519   4.1367   10.287   3.0741   10.287   3.0741   10.287   3.0741   29.519   5.8502   29.519   5.8502 -0.000000 0.000000 
1 1 1    0    6   55 o   23.408   4.6690   7.1327   2.6738   7.1327   2.6738   7.1327   2.6738   23.408   6.6030   23.408   6.6030 -0.000000 0.000000 
1 1 1    0    7    1 o  133.393   1.9679  178.202   7.4177  178.202   7.4177  178.202   7.4177  133.393   2.7831  133.393   2.7831 -0.000000 0.000000 
1 1 1    0    7    2 o  207.679   2.3586  431.755   13.846  431.755   13.846  431.755   13.846  207.679   3.3355  207.679   3.3355 -0.000000 0.000000 
1 1 1    0    7    3 o   78.830   1.8030   62.347   4.0109   62.347   4.0109   62.347   4.0109   78.830   2.5499   78.830   2.5499 -0.000000 0.000000 
1 1 1    0    7    4 o   30.674   1.9632   9.6401   1.6769   9.6401   1.6769   9.6401   1.6769   30.674   2.7764   30.674   2.7764 -0.000000 0.000000 
1 1 1    0    7    5 o  177.814   2.5153  316.682   12.639  316.682   12.639  316.682   12.639  177.814   3.5571  177.814   3.5571 -0.000000 0.000000 
1 1 1    0    7    6 o  191.696   2.6267  368.049   14.230  368.049   14.230  368.049   14.230  191.696   3.7147  191.696   3.7147 -0.000000 0.000000 
1 1 1    0    7    7 o  336.297   3.7351  1132.73   35.508  1132.73   35.508  1132.73   35.508  336.297   5.2822  336.297   5.2822 -0.000000 0.000000 
1 1 1    0    7    8 o  834.355   10.194  7004.02  240.408  7004.02  240.408  7004.02  240.408  834.355   14.416  834.355   14.416 -0.000000 0.000000 
1 1 1    0    7    9 o   89.618   2.4935   80.706   6.2991   80.706   6.2991   80.706   6.2991   89.618   3.5263   89.618   3.5263 -0.000000 0.000000 
1 1 1    0    7   10 o  412.722   5.3730  1706.66   62.674  1706.66   62.674  1706.66   62.674  412.722   7.5985  412.722   7.5985 -0.000000 0.000000 
1 1 1    0    7   11 o  138.313   2.7659  191.802   10.801  191.802   10.801  191.802   10.801  138.313   3.9116  138.313   3.9116 -0.000000 0.000000 
1 1 1    0    7   12 f   54.325   2.3940   29.858   3.6490   29.858   3.6490   29.858   3.6490   54.325   3.3857   54.325   3.3857 -0.000000 0.000000 
1 1 1    0    7   13 o  958.262   11.525  9217.93  312.170  9217.93  312.170  9217.93  312.170  958.262   16.299  958.262   16.299 -0.000000 0.000000 
1 1 1    0    7   14 o  104.576   2.5823  109.779   7.6176  109.779   7.6176  109.779   7.6176  104.576   3.6519  104.576   3.6519 -0.000000 0.000000 
1 1 1    0    7   15 o  245.517   5.1930  604.804   35.990  604.804   35.990  604.804   35.990  245.517   7.3440  245.517   7.3440 -0.000000 0.000000 
1 1 1    0    7   16 o  245.507   5.2047  604.817   36.069  604.817   36.069  604.817   36.069  245.507   7.3605  245.507   7.3605 -0.000000 0.000000 
1 1 1    0    7   17 o  104.702   2.6027  110.055   7.6868  110.055   7.6868  110.055   7.6868  104.702   3.6808  104.702   3.6808 -0.000000 0.000000 
1 1 1    0    7   18 o  372.390   4.9279  1389.33   51.864  1389.33   51.864  1389.33   51.864  372.390   6.9691  372.390   6.9691 -0.000000 0.000000 
1 1 1    0    7   19 o  223.485   3.4802  500.453   21.975  500.453   21.975  500.453   21.975  223.485   4.9218  223.485   4.9218 -0.000000 0.000000 
1 1 1    0    7   20 o   78.937   3.5627   63.116   7.8879   63.116   7.8879   63.116   7.8879   78.937   5.0385   78.937   5.0385 -0.000000 0.000000 
1 1 1    0    7   21 o  152.687   4.1101  234.396   17.694  234.396   17.694  234.396   17.694  152.687   5.8125  152.687   5.8125 -0.000000 0.000000 
1 1 1    0    7   22 o  188.919   4.5090  358.744   24.033  358.744   24.033  358.744   24.033  188.919   6.3767  188.919   6.3767 -0.000000 0.000000 
1 1 1    0    7   23 o   81.105   3.5708   66.627   8.1259   66.627   8.1259   66.627   8.1259   81.105   5.0499   81.105   5.0499 -0.000000 0.000000 
1 1 1    0    7   26 o  143.079   4.0637  206.150   16.388  206.150   16.388  206.150   16.388  143.079   5.7470  143.079   5.7470 -0.000000 0.000000 
1 1 1    0    7   27 o  317.124   6.2304  1013.32   55.789  1013.32   55.789  1013.32   55.789  317.124   8.8111  317.124   8.8111 -0.000000 0.000000 
1 1 1    0    7   28 o  235.595   5.1126  558.587   33.998  558.587   33.998  558.587   33.998  235.595   7.2304  235.595   7.2304 -0.000000 0.000000 
1 1 1    0    7   29 o  141.852   4.0636  202.707   16.246  202.707   16.246  202.707   16.246  141.852   5.7469  141.852   5.7469 -0.000000 0.000000 
1 1 1    0    7   30 o   41.267   4.1150   17.623   4.6752   17.623   4.6752   17.623   4.6752   41.267   5.8196   41.267   5.8196 -0.000000 0.000000 
1 1 1    0    7   31 o  171.284   4.3673  295.518   21.098  295.518   21.098  295.518   21.098  171.284   6.1763  171.284   6.1763 -0.000000 0.000000 
1 1 1    0    7   32 o   87.142   3.7559   76.995   9.1863   76.995   9.1863   76.995   9.1863   87.142   5.3117   87.142   5.3117 -0.000000 0.000000 
1 1 1    0    7   33 o  121.649   3.9174  149.484   13.419  149.484   13.419  149.484   13.419  121.649   5.5401  121.649   5.5401 -0.000000 0.000000 
1 1 1    0    7   34 o   29.688   5.3806   10.428   3.8989   10.428   3.8989   10.428   3.8989   29.688   7.6093   29.688   7.6093 -0.000000 0.000000 
1 1 1    0    7   35 o   14.986   5.4951   3.3381   2.9788   3.3381   2.9788   3.3381   2.9788   14.986   7.7712   14.986   7.7712 -0.000000 0.000000 
1 1 1    0    7   36 o   22.274   5.8413   6.7215   3.4045   6.7215   3.4045   6.7215   3.4045   22.274   8.2608   22.274   8.2608 -0.000000 0.000000 
1 1 1    0    7   37 o   98.454   3.7823   98.561   10.467   98.561   10.467   98.561   10.467   98.454   5.3490   98.454   5.3490 -0.000000 0.000000 
1 1 1    0    7   38 o   73.753   3.7292   55.714   7.6994   55.714   7.6994   55.714   7.6994   73.753   5.2739   73.753   5.2739 -0.000000 0.000000 
1 1 1    0    7   39 o   10.332   4.5497   0.8480   2.6129   0.8480   2.6129   0.8480   2.6129   10.332   6.4343   10.332   6.4343 -0.000000 0.000000 
1 1 1    0    7   40 o   51.248   3.8892   27.486   5.5229   27.486   5.5229   27.486   5.5229   51.248   5.5001   51.248   5.5001 -0.000000 0.000000 
1 1 1    0    7   41 o   15.738   5.6242   3.7681   3.0746   3.7681   3.0746   3.7681   3.0746   15.738   7.9538   15.738   7.9538 -0.000000 0.000000 
1 1 1    0    7   42 o   36.714   4.5375   14.791   4.3138   14.791   4.3138   14.791   4.3138   36.714   6.4170   36.714   6.4170 -0.000000 0.000000 
1 1 1    0    7   43 o  122.423   4.0307  153.949   13.892  153.949   13.892  153.949   13.892  122.423   5.7002  122.423   5.7002 -0.000000 0.000000 
1 1 1    0    7   46 f   42.702   5.8128   21.070   6.2858   21.070   6.2858   21.070   6.2858   42.702   8.2206   42.702   8.2206 -0.000000 0.000000 
1 1 1    0    7   47 o   83.365   4.0703   73.063   9.5049   73.063   9.5049   73.063   9.5049   83.365   5.7563   83.365   5.7563 -0.000000 0.000000 
1 1 1    0    7   48 o   38.011   5.9926   17.464   5.6197   17.464   5.6197   17.464   5.6197   38.011   8.4748   38.011   8.4748 -0.000000 0.000000 
1 1 1    0    7   49 o   18.592   6.7982   5.8021   4.5519   5.8021   4.5519   5.8021   4.5519   18.592   9.6141   18.592   9.6141 -0.000000 0.000000 
1 1 1    0    7   50 o   30.443   3.5692   10.212   2.8523   10.212   2.8523   10.212   2.8523   30.443   5.0476   30.443   5.0476 -0.000000 0.000000 
1 1 1    0    7   51 o   20.160   4.9993   5.6196   2.5779   5.6196   2.5779   5.6196   2.5779   20.160   7.0700   20.160   7.0700 -0.000000 0.000000 
1 1 1    0    7   52 o   5.4409   2.7697  -2.4066   1.8479  -2.4066   1.8479  -2.4066   1.8479   5.4409   3.9169   5.4409   3.9169 -0.000000 0.000000 
1 1 1    0    7   53 o   25.211   4.0685   7.6152   2.5238   7.6152   2.5238   7.6152   2.5238   25.211   5.7537   25.211   5.7537 -0.000000 0.000000 
1 1 1    0    7   54 o   7.7238   3.6960  -0.5940   2.2932  -0.5940   2.2932  -0.5940   2.2932   7.7238   5.2269   7.7238   5.2269 -0.000000 0.000000 
1 1 1    0    7   55 o   33.947   3.2407   12.801   3.0233   12.801   3.0233   12.801   3.0233   33.947   4.5830   33.947   4.5830 -0.000000 0.000000 
1 1 1    0    8    0 o  267.041   3.8914  714.333   29.364  714.333   29.364  714.333   29.364  267.041   5.5033  267.041   5.5033 -0.000000 0.000000 
1 1 1    0    8    1 o  302.486   2.9910  915.999   25.578  915.999   25.578  915.999   25.578  302.486   4.2299  302.486   4.2299 -0.000000 0.000000 
1 1 1    0    8    2 o   70.261   1.7823   49.566   3.5320   49.566   3.5320   49.566   3.5320   70.261   2.5205   70.261   2.5205 -0.000000 0.000000 
1 1 1    0    8    3 o  222.430   2.4553  495.300   15.438  495.300   15.438  495.300   15.438  222.430   3.4723  222.430   3.4723 -0.000000 0.000000 
1 1 1    0    8    4 o  225.581   2.4891  509.440   15.873  509.440   15.873  509.440   15.873  225.581   3.5201  225.581   3.5201 -0.000000 0.000000 
1 1 1    0    8    5 o  187.100   2.6053  350.616   13.776  350.616   13.776  350.616   13.776  187.100   3.6845  187.100   3.6845 -0.000000 0.000000 
1 1 1    0    8    6 o  723.035   7.2154  5246.17  147.492  5246.17  147.492  5246.17  147.492  723.035   10.204  723.035   10.204 -0.000000 0.000000 
1 1 1    0    8    7 o  210.714   3.3520  444.917   19.955  444.917   19.955  444.917   19.955  210.714   4.7405  210.714   4.7405 -0.000000 0.000000 
1 1 1    0    8    8 o  111.162   2.6502  124.024   8.3117  124.024   8.3117  124.024   8.3117  111.162   3.7479  111.162   3.7479 -0.000000 0.000000 
1 1 1    0    8    9 o  364.137   4.8467  1328.34   49.879  1328.34   49.879  1328.34   49.879  364.137   6.8543  364.137   6.8543 -0.000000 0.000000 
1 1 1    0    8   10 o  101.648   2.5586  103.733   7.3356  103.733   7.3356  103.733   7.3356  101.648   3.6184  101.648   3.6184 -0.000000 0.000000 
1 1 1    0    8   11 o  627.196   7.7181  3942.80  136.825  3942.80  136.825  3942.80  136.825  627.196   10.915  627.196   10.915 -0.000000 0.000000 
1 1 1    0    8   12 o  795.519   9.5855  6347.06  215.541  6347.06  215.541  6347.06  215.541  795.519   13.556  795.519   13.556 -0.000000 0.000000 
1 1 1    0    8   13 o  429.517   5.5149  1847.94   66.949  1847.94   66.949  1847.94   66.949  429.517   7.7992  429.517   7.7992 -0.000000 0.000000 
1 1 1    0    8   14 o  179.703   3.0904  323.578   15.687  323.578   15.687  323.578   15.687  179.703   4.3705  179.703   4.3705 -0.000000 0.000000 
1 1 1    0    8   16 o  197.162   4.5976  390.244   25.578  390.244   25.578  390.244   25.578  197.162   6.5020  197.162   6.5020 -0.000000 0.000000 
1 1 1    0    8   17 o   94.849   2.5622   90.376   6.8518   90.376   6.8518   90.376   6.8518   94.849   3.6234   94.849   3.6234 -0.000000 0.000000 
1 1 1    0    8   18 o  185.050   3.1484  343.155   16.458  343.155   16.458  343.155   16.458  185.050   4.4525  185.050   4.4525 -0.000000 0.000000 
1 1 1    0    8   19 o  386.683   7.2218  1502.56   78.863  1502.56   78.863  1502.56   78.863  386.683   10.213  386.683   10.213 -0.000000 0.000000 
1 1 1    0    8   20 o  315.999   6.1819  1003.19   55.159  1003.19   55.159  1003.19   55.159  315.999   8.7425  315.999   8.7425 -0.000000 0.000000 
1 1 1    0    8   21 o  372.621   7.0178  1396.27   73.847  1396.27   73.847  1396.27   73.847  372.621   9.9247  372.621   9.9247 -0.000000 0.000000 
1 1 1    0    8   22 o  218.775   4.8697  481.134   30.068  481.134   30.068  481.134   30.068  218.775   6.8869  218.775   6.8869 -0.000000 0.000000 
1 1 1    0    8   26 o   72.343   3.6097   53.205   7.3120   53.205   7.3120   53.205   7.3120   72.343   5.1049   72.343   5.1049 -0.000000 0.000000 
1 1 1    0    8   27 o  252.651   5.3302  642.477   38.015  642.477   38.015  642.477   38.015  252.651   7.5381  252.651   7.5381 -0.000000 0.000000 
1 1 1    0    8   28 o   31.880   4.9196   11.525   3.8816   11.525   3.8816   11.525   3.8816   31.880   6.9573   31.880   6.9573 -0.000000 0.000000 
1 1 1    0    8   29 o   97.481   3.7340   96.063   10.232   96.063   10.232   96.063   10.232   97.481   5.2807   97.481   5.2807 -0.000000 0.000000 
1 1 1    0    8   30 o  350.045   6.7269  1237.33   66.493  1237.33   66.493  1237.33   66.493  350.045   9.5133  350.045   9.5133 -0.000000 0.000000 
1 1 1    0    8   31 o   23.759   5.8099   7.3855   3.5128   7.3855   3.5128   7.3855   3.5128   23.759   8.2164   23.759   8.2164 -0.000000 0.000000 
1 1 1    0    8   32 o  265.500   5.5304  711.509   41.451  711.509   41.451  711.509   41.451  265.500   7.8211  265.500   7.8211 -0.000000 0.000000 
1 1 1    0    8   33 o   19.306   5.8305   5.3363   3.2253   5.3363   3.2253   5.3363   3.2253   19.306   8.2456   19.306   8.2456 -0.000000 0.000000 
1 1 1    0    8   34 o   21.132   5.7905   6.1483   3.2760   6.1483   3.2760   6.1483   3.2760   21.132   8.1890   21.132   8.1890 -0.000000 0.000000 
1 1 1    0    8   35 o   12.048   5.0969   1.6263   3.0221   1.6263   3.0221   1.6263   3.0221   12.048   7.2081   12.048   7.2081 -0.000000 0.000000 
1 1 1    0    8   36 o   11.862   4.8726   1.7978   2.6329   1.7978   2.6329   1.7978   2.6329   11.862   6.8909   11.862   6.8909 -0.000000 0.000000 
1 1 1    0    8   37 f   46.778   3.9263   22.982   5.0719   22.982   5.0719   22.982   5.0719   46.778   5.5526   46.778   5.5526 -0.000000 0.000000 
1 1 1    0    8   38 o   99.505   3.7916  100.853   10.606  100.853   10.606  100.853   10.606   99.505   5.3622   99.505   5.3622 -0.000000 0.000000 
1 1 1    0    8   39 o   28.652   5.3136   9.8487   3.7124   9.8487   3.7124   9.8487   3.7124   28.652   7.5146   28.652   7.5146 -0.000000 0.000000 
1 1 1    0    8   40 o   89.241   3.7643   81.444   9.4312   81.444   9.4312   81.444   9.4312   89.241   5.3235   89.241   5.3235 -0.000000 0.000000 
1 1 1    0    8   41 o   18.046   5.8014   4.8582   3.1826   4.8582   3.1826   4.8582   3.1826   18.046   8.2044   18.046   8.2044 -0.000000 0.000000 
1 1 1    0    8   42 o   12.641   5.5454   1.4588   3.8533   1.4588   3.8533   1.4588   3.8533   12.641   7.8424   12.641   7.8424 -0.000000 0.000000 
1 1 1    0    8   43 o   20.691   6.8245   6.6061   4.4172   6.6061   4.4172   6.6061   4.4172   20.691   9.6513   20.691   9.6513 -0.000000 0.000000 
1 1 1    0    8   47 o   27.013   6.9240   10.362   4.8434   10.362   4.8434   10.362   4.8434   27.013   9.7919   27.013   9.7919 -0.000000 0.000000 
1 1 1    0    8   48 f   25.066   7.0102   9.4259   4.7639   9.4259   4.7639   9.4259   4.7639   25.066   9.9139   25.066   9.9139 -0.000000 0.000000 
1 1 1    0    8   49 o   6.6856   3.3044  -1.7157   2.1849  -1.7157   2.1849  -1.7157   2.1849   6.6856   4.6731   6.6856   4.6731 -0.000000 0.000000 
1 1 1    0    8   50 o   7.8443   3.6521  -0.0680   1.9826  -0.0680   1.9826  -0.0680   1.9826   7.8443   5.1649   7.8443   5.1649 -0.000000 0.000000 
1 1 1    0    8   51 o   25.575   4.2283   7.8298   2.6557   7.8298   2.6557   7.8298   2.6557   25.575   5.9797   25.575   5.9797 -0.000000 0.000000 
1 1 1    0    8   52 o   7.1553   3.4429  -0.7287   2.0278  -0.7287   2.0278  -0.7287   2.0278   7.1553   4.8690   7.1553   4.8690 -0.000000 0.000000 
1 1 1    0    8   53 o   54.175   2.4813   30.506   3.7695   30.506   3.7695   30.506   3.7695   54.175   3.5091   54.175   3.5091 -0.000000 0.000000 
1 1 1    0    8   54 o   14.242   4.7432   3.2882   2.1365   3.2882   2.1365   3.2882   2.1365   14.242   6.7079   14.242   6.7079 -0.000000 0.000000 
1 1 1    0    8   55 o   31.947   3.6456   11.533   3.0800   11.533   3.0800   11.533   3.0800   31.947   5.1557   31.947   5.1557 -0.000000 0.000000 
1 1 1    0    9    1 o   55.371   1.8452   30.870   2.8761   30.870   2.8761   30.870   2.8761   55.371   2.6095   55.371   2.6095 -0.000000 0.000000 
1 1 1    0    9    2 o  160.046   2.1139  256.485   9.5617  256.485   9.5617  256.485   9.5617  160.046   2.9895  160.046   2.9895 -0.000000 0.000000 
1 1 1    0    9    3 o  192.396   2.2891  370.593   12.449  370.593   12.449  370.593   12.449  192.396   3.2373  192.396   3.2373 -0.000000 0.000000 
1 1 1    0    9    4 o  446.859   4.0342  1999.61   50.969  1999.61   50.969  1999.61   50.969  446.859   5.7052  446.859   5.7052 -0.000000 0.000000 
1 1 1    0    9    5 o  429.844   4.4881  1850.72   54.539  1850.72   54.539  1850.72   54.539  429.844   6.3472  429.844   6.3472 -0.000000 0.000000 
1 1 1    0    9    6 o  225.580   3.4773  509.850   22.163  509.850   22.163  509.850   22.163  225.580   4.9176  225.580   4.9176 -0.000000 0.000000 
1 1 1    0    9    7 o  720.174   8.8631  5205.80  180.415  5205.80  180.415  5205.80  180.415  720.174   12.534  720.174   12.534 -0.000000 0.000000 
1 1 1    0    9    8 o   82.212   2.5111   67.978   5.8156   67.978   5.8156   67.978   5.8156   82.212   3.5512   82.212   3.5512 -0.000000 0.000000 
1 1 1    0    9    9 o  311.166   3.5289  969.300   31.040  969.300   31.040  969.300   31.040  311.166   4.9906  311.166   4.9906 -0.000000 0.000000 
1 1 1    0    9   10 o  324.876   3.6412  1056.57   33.440  1056.57   33.440  1056.57   33.440  324.876   5.1495  324.876   5.1495 -0.000000 0.000000 
1 1 1    0    9   11 o  141.962   2.3165  201.877   9.2905  201.877   9.2905  201.877   9.2905  141.962   3.2761  141.962   3.2761 -0.000000 0.000000 
1 1 1    0    9   12 o   83.049   2.4924   69.354   5.8318   69.354   5.8318   69.354   5.8318   83.049   3.5248   83.049   3.5248 -0.000000 0.000000 
1 1 1    0    9   13 o  372.234   4.9152  1387.82   51.708  1387.82   51.708  1387.82   51.708  372.234   6.9511  372.234   6.9511 -0.000000 0.000000 
1 1 1    0    9   14 o   11.619   4.5199   1.8994   2.1112   1.8994   2.1112   1.8994   2.1112   11.619   6.3921   11.619   6.3921 -0.000000 0.000000 
1 1 1    0    9   15 o   89.741   3.6026   81.341   9.0827   81.341   9.0827   81.341   9.0827   89.741   5.0948   89.741   5.0948 -0.000000 0.000000 
1 1 1    0    9   16 o   16.072   4.1910   3.4580   1.7580   3.4580   1.7580   3.4580   1.7580   16.072   5.9270   16.072   5.9270 -0.000000 0.000000 
1 1 1    0    9   17 o   49.447   2.5402   24.840   3.5151   24.840   3.5151   24.840   3.5151   49.447   3.5924   49.447   3.5924 -0.000000 0.000000 
1 1 1    0    9   18 o  266.026   3.8656  709.081   29.058  709.081   29.058  709.081   29.058  266.026   5.4667  266.026   5.4667 -0.000000 0.000000 
1 1 1    0    9   19 o  256.129   5.3509  658.869   38.689  658.869   38.689  658.869   38.689  256.129   7.5673  256.129   7.5673 -0.000000 0.000000 
1 1 1    0    9   21 o   85.313   3.5838   73.629   8.5843   73.629   8.5843   73.629   8.5843   85.313   5.0682   85.313   5.0682 -0.000000 0.000000 
1 1 1    0    9   22 o  227.928   3.5135  520.909   22.627  520.909   22.627  520.909   22.627  227.928   4.9689  227.928   4.9689 -0.000000 0.000000 
1 1 1    0    9   26 o  186.472   4.5009  349.894   23.678  349.894   23.678  349.894   23.678  186.472   6.3653  186.472   6.3653 -0.000000 0.000000 
1 1 1    0    9   27 o   11.996   4.8043   1.9328   2.4790   1.9328   2.4790   1.9328   2.4790   11.996   6.7943   11.996   6.7943 -0.000000 0.000000 
1 1 1    0    9   28 o  101.229   3.7376  103.515   10.640  103.515   10.640  103.515   10.640  101.229   5.2858  101.229   5.2858 -0.000000 0.000000 
1 1 1    0    9   29 o   58.649   3.7187   35.294   6.0749   35.294   6.0749   35.294   6.0749   58.649   5.2590   58.649   5.2590 -0.000000 0.000000 
1 1 1    0    9   30 o   73.916   3.6859   55.574   7.6287   55.574   7.6287   55.574   7.6287   73.916   5.2126   73.916   5.2126 -0.000000 0.000000 
1 1 1    0    9   31 o   72.071   3.6940   52.887   7.4509   52.887   7.4509   52.887   7.4509   72.071   5.2241   72.071   5.2241 -0.000000 0.000000 
1 1 1    0    9   32 o   69.972   3.6978   49.937   7.2372   49.937   7.2372   49.937   7.2372   69.972   5.2295   69.972   5.2295 -0.000000 0.000000 
1 1 1    0    9   33 o   34.087   4.7593   12.916   4.0869   12.916   4.0869   12.916   4.0869   34.087   6.7306   34.087   6.7306 -0.000000 0.000000 
1 1 1    0    9   34 o   35.909   4.4053   13.950   4.1038   13.950   4.1038   13.950   4.1038   35.909   6.2301   35.909   6.2301 -0.000000 0.000000 
1 1 1    0    9   37 o  119.310   3.9092  144.561   13.131  144.561   13.131  144.561   13.131  119.310   5.5284  119.310   5.5284 -0.000000 0.000000 
1 1 1    0    9   38 o  146.950   4.1577  219.653   17.221  219.653   17.221  219.653   17.221  146.950   5.8799  146.950   5.8799 -0.000000 0.000000 
1 1 1    0    9   39 o  186.149   4.5872  353.519   24.088  353.519   24.088  353.519   24.088  186.149   6.4873  186.149   6.4873 -0.000000 0.000000 
1 1 1    0    9   41 o   14.815   5.4182   3.3264   2.8919   3.3264   2.8919   3.3264   2.8919   14.815   7.6625   14.815   7.6625 -0.000000 0.000000 
1 1 1    0    9   42 o   80.928   3.9624   67.662   8.9820   67.662   8.9820   67.662   8.9820   80.928   5.6037   80.928   5.6037 -0.000000 0.000000 
1 1 1    0    9   43 o   61.849   4.1327   40.157   7.1097   40.157   7.1097   40.157   7.1097   61.849   5.8445   61.849   5.8445 -0.000000 0.000000 
1 1 1    0    9   44 o   68.837   4.0653   49.581   7.8085   49.581   7.8085   49.581   7.8085   68.837   5.7492   68.837   5.7492 -0.000000 0.000000 
1 1 1    0    9   47 o   16.982   6.5282   4.6547   4.3620   4.6547   4.3620   4.6547   4.3620   16.982   9.2323   16.982   9.2323 -0.000000 0.000000 
1 1 1    0    9   48 o   11.593   5.2943   0.6667   3.9201   0.6667   3.9201   0.6667   3.9201   11.593   7.4873   11.593   7.4873 -0.000000 0.000000 
1 1 1    0    9   49 o   22.804   5.6195   7.1996   3.2702   7.1996   3.2702   7.1996   3.2702   22.804   7.9471   22.804   7.9471 -0.000000 0.000000 
1 1 1    0    9   50 o   8.1049   3.8472  -0.5334   2.3995  -0.5334   2.3995  -0.5334   2.3995   8.1049   5.4408   8.1049   5.4408 -0.000000 0.000000 
1 1 1    0    9   51 o   8.1081   3.6820   0.3243   1.8558   0.3243   1.8558   0.3243   1.8558   8.1081   5.2071   8.1081   5.2071 -0.000000 0.000000 
1 1 1    0    9   52 o   36.935   2.9713   14.682   3.0352   14.682   3.0352   14.682   3.0352   36.935   4.2021   36.935   4.2021 -0.000000 0.000000 
1 1 1    0    9   53 o   25.053   4.5624   7.8536   2.7893   7.8536   2.7893   7.8536   2.7893   25.053   6.4522   25.053   6.4522 -0.000000 0.000000 
1 1 1    0    9   54 o   11.550   4.4273   2.1704   2.0015   2.1704   2.0015   2.1704   2.0015   11.550   6.2611   11.550   6.2611 -0.000000 0.000000 
1 1 1    0   10    0 o   26.926   3.8977   8.0901   2.6257   8.0901   2.6257   8.0901   2.6257   26.926   5.5122   26.926   5.5122 -0.000000 0.000000 
1 1 1    0   10    1 o  288.868   2.9072  835.308   23.743  835.308   23.743  835.308   23.743  288.868   4.1115  288.868   4.1115 -0.000000 0.000000 
1 1 1    0   10    2 o   57.216   1.9046   32.960   3.0677   32.960   3.0677   32.960   3.0677   57.216   2.6935   57.216   2.6935 -0.000000 0.000000 
1 1 1    0   10    3 o  377.913   4.0352  1430.20   43.110  1430.20   43.110  1430.20   43.110  377.913   5.7066  377.913   5.7066 -0.000000 0.000000 
1 1 1    0   10    4 o   83.187   2.1237   69.484   4.9825   69.484   4.9825   69.484   4.9825   83.187   3.0033   83.187   3.0033 -0.000000 0.000000 
1 1 1    0   10    5 o  228.195   2.9066  521.393   18.746  521.393   18.746  521.393   18.746  228.195   4.1105  228.195   4.1105 -0.000000 0.000000 
1 1 1    0   10    6 o  223.819   3.4947  501.875   22.099  501.875   22.099  501.875   22.099  223.819   4.9422  223.819   4.9422 -0.000000 0.000000 
1 1 1    0   10    7 o  253.516   3.0363  643.422   21.758  643.422   21.758  643.422   21.758  253.516   4.2940  253.516   4.2940 -0.000000 0.000000 
1 1 1    0   10    8 o  687.267   6.8514  4731.65  133.125  4731.65  133.125  4731.65  133.125  687.267   9.6894  687.267   9.6894 -0.000000 0.000000 
1 1 1    0   10    9 o  144.651   2.3466  209.595   9.5894  209.595   9.5894  209.595   9.5894  144.651   3.3186  144.651   3.3186 -0.000000 0.000000 
1 1 1    0   10   10 o  169.296   2.5054  287.027   11.985  287.027   11.985  287.027   11.985  169.296   3.5431  169.296   3.5431 -0.000000 0.000000 
1 1 1    0   10   11 o  601.863   7.5013  3630.37  127.608  3630.37  127.608  3630.37  127.608  601.863   10.608  601.863   10.608 -0.000000 0.000000 
1 1 1    0   10   12 f   32.185   2.4847   10.726   2.2147   10.726   2.2147   10.726   2.2147   32.185   3.5139   32.185   3.5139 -0.000000 0.000000 
1 1 1    0   10   13 o  134.947   2.8961  182.648   11.032  182.648   11.032  182.648   11.032  134.947   4.0957  134.947   4.0957 -0.000000 0.000000 
1 1 1    0   10   15 o  388.799   5.1171  1514.46   56.229  1514.46   56.229  1514.46   56.229  388.799   7.2367  388.799   7.2367 -0.000000 0.000000 
1 1 1    0   10   16 o  230.708   3.5158  533.223   22.919  533.223   22.919  533.223   22.919  230.708   4.9721  230.708   4.9721 -0.000000 0.000000 
1 1 1    0   10   17 o  497.309   6.2826  2479.52   88.308  2479.52   88.308  2479.52   88.308  497.309   8.8849  497.309   8.8849 -0.000000 0.000000 
1 1 1    0   10   18 o  126.575   3.8835  161.253   13.847  161.253   13.847  161.253   13.847  126.575   5.4922  126.575   5.4922 -0.000000 0.000000 
1 1 1    0   10   19 o   92.780   3.6443   86.945   9.5014   86.945   9.5014   86.945   9.5014   92.780   5.1538   92.780   5.1538 -0.000000 0.000000 
1 1 1    0   10   20 o   61.141   3.5525   38.168   6.0630   38.168   6.0630   38.168   6.0630   61.141   5.0241   61.141   5.0241 -0.000000 0.000000 
1 1 1    0   10   21 o   58.942   3.5416   35.530   5.8224   35.530   5.8224   35.530   5.8224   58.942   5.0086   58.942   5.0086 -0.000000 0.000000 
1 1 1    0   10   22 o   30.228   2.7259   9.5832   2.2695   9.5832   2.2695   9.5832   2.2695   30.228   3.8551   30.228   3.8551 -0.000000 0.000000 
1 1 1    0   10   23 o  272.370   5.5960  746.231   43.030  746.231   43.030  746.231   43.030  272.370   7.9140  272.370   7.9140 -0.000000 0.000000 
1 1 1    0   10   24 o  181.541   4.4680  331.559   22.881  331.559   22.881  331.559   22.881  181.541   6.3187  181.541   6.3187 -0.000000 0.000000 
1 1 1    0   10   26 o   33.326   5.0370   12.538   4.1684   12.538   4.1684   12.538   4.1684   33.326   7.1234   33.326   7.1234 -0.000000 0.000000 
1 1 1    0   10   28 o   41.538   4.2374   17.933   4.8113   17.933   4.8113   17.933   4.8113   41.538   5.9926   41.538   5.9926 -0.000000 0.000000 
1 1 1    0   10   29 o  182.430   4.4825  335.109   23.068  335.109   23.068  335.109   23.068  182.430   6.3392  182.430   6.3392 -0.000000 0.000000 
1 1 1    0   10   30 o   32.570   4.4749   11.730   3.6838   11.730   3.6838   11.730   3.6838   32.570   6.3285   32.570   6.3285 -0.000000 0.000000 
1 1 1    0   10   31 o   83.431   3.6965   70.615   8.6524   70.615   8.6524   70.615   8.6524   83.431   5.2276   83.431   5.2276 -0.000000 0.000000 
1 1 1    0   10   32 o   23.179   5.6607   7.0351   3.3375   7.0351   3.3375   7.0351   3.3375   23.179   8.0054   23.179   8.0054 -0.000000 0.000000 
1 1 1    0   10   33 o   12.564   5.0034   2.1603   2.6711   2.1603   2.6711   2.1603   2.6711   12.564   7.0759   12.564   7.0759 -0.000000 0.000000 
1 1 1    0   10   34 o   18.898   5.5996   5.0861   2.9867   5.0861   2.9867   5.0861   2.9867   18.898   7.9190   18.898   7.9190 -0.000000 0.000000 
1 1 1    0   10   35 o   10.991   4.6000   1.4257   2.4182   1.4257   2.4182   1.4257   2.4182   10.991   6.5053   10.991   6.5053 -0.000000 0.000000 
1 1 1    0   10   36 o  123.224   3.9310  154.056   13.641  154.056   13.641  154.056   13.641  123.224   5.5593  123.224   5.5593 -0.000000 0.000000 
1 1 1    0   10   37 o   24.882   5.4722   7.8327   3.3647   7.8327   3.3647   7.8327   3.3647   24.882   7.7389   24.882   7.7389 -0.000000 0.000000 
1 1 1    0   10   38 o   16.113   5.4691   3.9024   2.8540   3.9024   2.8540   3.9024   2.8540   16.113   7.7345   16.113   7.7345 -0.000000 0.000000 
1 1 1    0   10   39 f   12.387   4.9276   2.1491   2.5871   2.1491   2.5871   2.1491   2.5871   12.387   6.9687   12.387   6.9687 -0.000000 0.000000 
1 1 1    0   10   40 o   40.858   3.9834   17.387   4.5132   17.387   4.5132   17.387   4.5132   40.858   5.6334   40.858   5.6334 -0.000000 0.000000 
1 1 1    0   10   41 o   14.401   5.4876   3.0988   3.0602   3.0988   3.0602   3.0988   3.0602   14.401   7.7606   14.401   7.7606 -0.000000 0.000000 
1 1 1    0   10   42 o   24.400   5.6687   7.7861   3.4576   7.7861   3.4576   7.7861   3.4576   24.400   8.0167   24.400   8.0167 -0.000000 0.000000 
1 1 1    0   10   44 o   16.459   6.3265   4.2084   4.0962   4.2084   4.0962   4.2084   4.0962   16.459   8.9471   16.459   8.9471 -0.000000 0.000000 
1 1 1    0   10   47 o   25.945   9.2927   12.090   8.4047   12.090   8.4047   12.090   8.4047   25.945   13.142   25.945   13.142 -0.000000 0.000000 
1 1 1    0   10   48 o   7.7593   3.8099  -1.6849   2.7259  -1.6849   2.7259  -1.6849   2.7259   7.7593   5.3880   7.7593   5.3880 -0.000000 0.000000 
1 1 1    0   10   49 o   14.715   5.7016   3.4932   3.3484   3.4932   3.3484   3.4932   3.3484   14.715   8.0633   14.715   8.0633 -0.000000 0.000000 
1 1 1    0   10   50 o   27.529   6.7407   10.861   4.7246   10.861   4.7246   10.861   4.7246   27.529   9.5328   27.529   9.5328 -0.000000 0.000000 
1 1 1    0   10   51 o   18.474   6.2556   5.6907   3.7316   5.6907   3.7316   5.6907   3.7316   18.474   8.8467   18.474   8.8467 -0.000000 0.000000 
1 1 1    0   10   52 o   11.162   5.0060   1.2009   3.3323   1.2009   3.3323   1.2009   3.3323   11.162   7.0796   11.162   7.0796 -0.000000 0.000000 
1 1 1    0   10   53 o   15.049   4.9544   3.6658   2.3275   3.6658   2.3275   3.6658   2.3275   15.049   7.0066   15.049   7.0066 -0.000000 0.000000 
1 1 1    0   10   54 o   8.3162   3.6998   0.6092   1.7834   0.6092   1.7834   0.6092   1.7834   8.3162   5.2323   8.3162   5.2323 -0.000000 0.000000 
1 1 1    0   11    1 o  305.322   4.2613  933.895   36.768  933.895   36.768  933.895   36.768  305.322   6.0264  305.322   6.0264 -0.000000 0.000000 
1 1 1    0   11    2 o   53.837   2.2331   29.287   3.3760   29.287   3.3760   29.287   3.3760   53.837   3.1580   53.837   3.1580 -0.000000 0.000000 
1 1 1    0   11    3 o  216.877   2.8037  470.945   17.185  470.945   17.185  470.945   17.185  216.877   3.9650  216.877   3.9650 -0.000000 0.000000 
1 1 1    0   11    4 o   50.798   1.9050   26.024   2.7208   26.024   2.7208   26.024   2.7208   50.798   2.6940   50.798   2.6940 -0.000000 0.000000 
1 1 1    0   11    5 o  702.464   6.9730  4943.95  138.483  4943.95  138.483  4943.95  138.483  702.464   9.8613  702.464   9.8613 -0.000000 0.000000 
1 1 1    0   11    6 o  944.717   9.2845  8949.27  247.981  8949.27  247.981  8949.27  247.981  944.717   13.130  944.717   13.130 -0.000000 0.000000 
1 1 1    0   11    7 o  556.020   5.7098  3095.91   89.754  3095.91   89.754  3095.91   89.754  556.020   8.0749  556.020   8.0749 -0.000000 0.000000 
1 1 1    0   11    8 o  229.359   2.8946  526.659   18.764  526.659   18.764  526.659   18.764  229.359   4.0935  229.359   4.0935 -0.000000 0.000000 
1 1 1    0   11    9 o   82.764   2.0290   68.751   4.7372   68.751   4.7372   68.751   4.7372   82.764   2.8695   82.764   2.8695 -0.000000 0.000000 
1 1 1    0   11   10 o  870.834   10.515  7609.19  258.813  7609.19  258.813  7609.19  258.813  870.834   14.870  870.834   14.870 -0.000000 0.000000 
1 1 1    0   11   11 o  482.052   5.0149  2326.63   68.342  2326.63   68.342  2326.63   68.342  482.052   7.0921  482.052   7.0921 -0.000000 0.000000 
1 1 1    0   11   12 o  795.490   7.8762  6341.79  177.137  6341.79  177.137  6341.79  177.137  795.490   11.139  795.490   11.139 -0.000000 0.000000 
1 1 1    0   11   13 o  328.592   6.4483  1083.50   59.828  1083.50   59.828  1083.50   59.828  328.592   9.1193  328.592   9.1193 -0.000000 0.000000 
1 1 1    0   11   14 o  517.011   6.4480  2678.97   94.226  2678.97   94.226  2678.97   94.226  517.011   9.1189  517.011   9.1189 -0.000000 0.000000 
1 1 1    0   11   15 o  430.911   4.4895  1859.28   54.692  1859.28   54.692  1859.28   54.692  430.911   6.3491  430.911   6.3491 -0.000000 0.000000 
1 1 1    0   11   16 o  681.400   11.889  4676.74  228.826  4676.74  228.826  4676.74  228.826  681.400   16.814  681.400   16.814 -0.000000 0.000000 
1 1 1    0   11   17 o   82.358   3.6471   68.671   8.4270   68.671   8.4270   68.671   8.4270   82.358   5.1578   82.358   5.1578 -0.000000 0.000000 
1 1 1    0   11   18 o  211.507   4.7921  449.357   28.603  449.357   28.603  449.357   28.603  211.507   6.7771  211.507   6.7771 -0.000000 0.000000 
1 1 1    0   11   19 o   24.885   5.1227   7.5833   3.1265   7.5833   3.1265   7.5833   3.1265   24.885   7.2446   24.885   7.2446 -0.000000 0.000000 
1 1 1    0   11   20 o  248.157   5.2609  618.999   36.853  618.999   36.853  618.999   36.853  248.157   7.4400  248.157   7.4400 -0.000000 0.000000 
1 1 1    0   11   21 o  284.108   4.0505  809.530   32.519  809.530   32.519  809.530   32.519  284.108   5.7282  284.108   5.7282 -0.000000 0.000000 
1 1 1    0   11   22 o  357.136   6.8067  1284.49   68.646  1284.49   68.646  1284.49   68.646  357.136   9.6261  357.136   9.6261 -0.000000 0.000000 
1 1 1    0   11   23 o   52.935   3.7474   28.899   5.5085   28.899   5.5085   28.899   5.5085   52.935   5.2996   52.935   5.2996 -0.000000 0.000000 
1 1 1    0   11   24 o  212.004   4.8165  452.195   28.816  452.195   28.816  452.195   28.816  212.004   6.8116  212.004   6.8116 -0.000000 0.000000 
1 1 1    0   11   25 f  104.117   3.7783  109.468   11.065  109.468   11.065  109.468   11.065  104.117   5.3434  104.117   5.3434 -0.000000 0.000000 
1 1 1    0   11   26 o  171.195   4.3409  294.951   20.960  294.951   20.960  294.951   20.960  171.195   6.1389  171.195   6.1389 -0.000000 0.000000 
1 1 1    0   11   27 o   88.928   3.6534   80.029   9.1246   80.029   9.1246   80.029   9.1246   88.928   5.1667   88.928   5.1667 -0.000000 0.000000 
1 1 1    0   11   28 o  128.654   3.9714  166.874   14.392  166.874   14.392  166.874   14.392  128.654   5.6164  128.654   5.6164 -0.000000 0.000000 
1 1 1    0   11   29 o   16.051   5.9567   3.7881   3.5318   3.7881   3.5318   3.7881   3.5318   16.051   8.4240   16.051   8.4240 -0.000000 0.000000 
1 1 1    0   11   30 o  121.400   3.9315  148.718   13.439  148.718   13.439  148.718   13.439  121.400   5.5600  121.400   5.5600 -0.000000 0.000000 
1 1 1    0   11   31 o   95.594   3.7966   92.545   10.198   92.545   10.198   92.545   10.198   95.594   5.3693   95.594   5.3693 -0.000000 0.000000 
1 1 1    0   11   32 o   15.564   5.8344   3.5565   3.4149   3.5565   3.4149   3.5565   3.4149   15.564   8.2512   15.564   8.2512 -0.000000 0.000000 
1 1 1    0   11   33 o  214.436   4.8759  464.686   29.506  464.686   29.506  464.686   29.506  214.436   6.8956  214.436   6.8956 -0.000000 0.000000 
1 1 1    0   11   34 o  112.321   3.8740  127.798   12.245  127.798   12.245  127.798   12.245  112.321   5.4786  112.321   5.4786 -0.000000 0.000000 
1 1 1    0   11   35 o   10.791   4.7702   0.8396   2.9066   0.8396   2.9066   0.8396   2.9066   10.791   6.7460   10.791   6.7460 -0.000000 0.000000 
1 1 1    0   11   36 o   7.3985   3.5450  -0.8726   2.1193  -0.8726   2.1193  -0.8726   2.1193   7.3985   5.0134   7.3985   5.0134 -0.000000 0.000000 
1 1 1    0   11   37 o  156.492   4.2673  249.048   18.827  249.048   18.827  249.048   18.827  156.492   6.0349  156.492   6.0349 -0.000000 0.000000 
1 1 1    0   11   38 o   14.244   5.5358   2.9480   3.1641   2.9480   3.1641   2.9480   3.1641   14.244   7.8288   14.244   7.8288 -0.000000 0.000000 
1 1 1    0   11   39 o   38.006   4.7151   15.814   4.6359   15.814   4.6359   15.814   4.6359   38.006   6.6681   38.006   6.6681 -0.000000 0.000000 
1 1 1    0   11   40 o   64.293   3.8516   42.776   6.9073   42.776   6.9073   42.776   6.9073   64.293   5.4470   64.293   5.4470 -0.000000 0.000000 
1 1 1    0   11   42 o  144.855   4.2139  215.702   17.202  215.702   17.202  215.702   17.202  144.855   5.9593  144.855   5.9593 -0.000000 0.000000 
1 1 1    0   11   44 o   9.9834   4.5881   0.1491   3.0098   0.1491   3.0098   0.1491   3.0098   9.9834   6.4886   9.9834   6.4886 -0.000000 0.000000 
1 1 1    0   11   45 o   24.454   5.7354   7.9761   3.5173   7.9761   3.5173   7.9761   3.5173   24.454   8.1111   24.454   8.1111 -0.000000 0.000000 
1 1 1    0   11   47 o   16.503   7.3636   3.0848   7.1283   3.0848   7.1283   3.0848   7.1283   16.503   10.414   16.503   10.414 -0.000000 0.000000 
1 1 1    0   11   48 o   70.261   3.1872   51.335   6.2804   51.335   6.2804   51.335   6.2804   70.261   4.5074   70.261   4.5074 -0.000000 0.000000 
1 1 1    0   11   49 o   58.988   3.5181   36.883   5.7893   36.883   5.7893   36.883   5.7893   58.988   4.9753   58.988   4.9753 -0.000000 0.000000 
1 1 1    0   11   50 f   13.770   5.7303   2.8544   3.7173   2.8544   3.7173   2.8544   3.7173   13.770   8.1038   13.770   8.1038 -0.000000 0.000000 
1 1 1    0   11   51 o   77.829   3.1741   63.580   6.9387   63.580   6.9387   63.580   6.9387   77.829   4.4889   77.829   4.4889 -0.000000 0.000000 
1 1 1    0   11   52 o   12.450   5.6688   1.4008   4.4440   1.4008   4.4440   1.4008   4.4440   12.450   8.0168   12.450   8.0168 -0.000000 0.000000 
1 1 1    0   11   53 o   31.480   7.2803   14.830   5.7228   14.830   5.7228   14.830   5.7228   31.480   10.296   31.480   10.296 -0.000000 0.000000 
1 1 1    0   11   54 o   9.5357   4.1718   1.0554   2.1694   1.0554   2.1694   1.0554   2.1694   9.5357   5.8998   9.5357   5.8998 -0.000000 0.000000 
1 1 1    0   12    0 o  1264.54   21.504 16115.00  768.147 16115.00  768.147 16115.00  768.147  1264.54   30.412  1264.54   30.412 -0.000000 0.000000 
1 1 1    0   12    1 o   29.383   3.1428   9.0366   2.4881   9.0366   2.4881   9.0366   2.4881   29.383   4.4447   29.383   4.4447 -0.000000 0.000000 
1 1 1    0   12    2 o  428.568   5.5147  1839.95   66.798  1839.95   66.798  1839.95   66.798  428.568   7.7990  428.568   7.7990 -0.000000 0.000000 
1 1 1    0   12    3 o  184.365   3.2177  340.612   16.756  340.612   16.756  340.612   16.756  184.365   4.5505  184.365   4.5505 -0.000000 0.000000 
1 1 1    0   12    4 o  247.413   3.7419  613.175   26.159  613.175   26.159  613.175   26.159  247.413   5.2918  247.413   5.2918 -0.000000 0.000000 
1 1 1    0   12    5 o  793.899   9.6818  6322.04  217.258  6322.04  217.258  6322.04  217.258  793.899   13.692  793.899   13.692 -0.000000 0.000000 
1 1 1    0   12    6 f   24.459   4.0683   6.8872   2.4427   6.8872   2.4427   6.8872   2.4427   24.459   5.7534   24.459   5.7534 -0.000000 0.000000 
1 1 1    0   12    7 o  374.350   4.0612  1402.89   42.978  1402.89   42.978  1402.89   42.978  374.350   5.7434  374.350   5.7434 -0.000000 0.000000 
1 1 1    0   12    8 o   62.824   2.2055   39.763   3.8984   39.763   3.8984   39.763   3.8984   62.824   3.1190   62.824   3.1190 -0.000000 0.000000 
1 1 1    0   12    9 o  908.886   8.7618  8279.97  225.147  8279.97  225.147  8279.97  225.147  908.886   12.391  908.886   12.391 -0.000000 0.000000 
1 1 1    0   12   10 o   19.569   4.1454   4.7299   1.9954   4.7299   1.9954   4.7299   1.9954   19.569   5.8625   19.569   5.8625 -0.000000 0.000000 
1 1 1    0   12   11 o  910.070   8.8683  8304.03  228.180  8304.03  228.180  8304.03  228.180  910.070   12.542  910.070   12.542 -0.000000 0.000000 
1 1 1    0   12   12 o  420.567   5.5462  1772.19   65.924  1772.19   65.924  1772.19   65.924  420.567   7.8436  420.567   7.8436 -0.000000 0.000000 
1 1 1    0   12   13 o  470.905   8.5727  2227.02  114.013  2227.02  114.013  2227.02  114.013  470.905   12.124  470.905   12.124 -0.000000 0.000000 
1 1 1    0   12   14 o  377.783   5.0368  1429.91   53.778  1429.91   53.778  1429.91   53.778  377.783   7.1232  377.783   7.1232 -0.000000 0.000000 
1 1 1    0   12   15 o  122.676   2.8166  151.016   9.7503  151.016   9.7503  151.016   9.7503  122.676   3.9832  122.676   3.9832 -0.000000 0.000000 
1 1 1    0   12   16 o   83.524   2.8728   70.285   6.7524   70.285   6.7524   70.285   6.7524   83.524   4.0627   83.524   4.0627 -0.000000 0.000000 
1 1 1    0   12   17 o  218.699   3.5578  479.423   21.982  479.423   21.982  479.423   21.982  218.699   5.0315  218.699   5.0315 -0.000000 0.000000 
1 1 1    0   12   18 o  638.100   7.9219  4091.92  142.877  4091.92  142.877  4091.92  142.877  638.100   11.203  638.100   11.203 -0.000000 0.000000 
1 1 1    0   12   19 o   73.108   2.4978   53.848   5.1392   53.848   5.1392   53.848   5.1392   73.108   3.5324   73.108   3.5324 -0.000000 0.000000 
1 1 1    0   12   20 o  170.504   3.0425  291.542   14.652  291.542   14.652  291.542   14.652  170.504   4.3028  170.504   4.3028 -0.000000 0.000000 
1 1 1    0   12   21 o  188.978   4.5215  359.119   24.107  359.119   24.107  359.119   24.107  188.978   6.3943  188.978   6.3943 -0.000000 0.000000 
1 1 1    0   12   22 o  383.573   7.2067  1482.75   78.064  1482.75   78.064  1482.75   78.064  383.573   10.192  383.573   10.192 -0.000000 0.000000 
1 1 1    0   12   23 f  185.118   4.4944  344.749   23.471  344.749   23.471  344.749   23.471  185.118   6.3560  185.118   6.3560 -0.000000 0.000000 
1 1 1    0   12   24 o  105.511   3.7754  112.394   11.206  112.394   11.206  112.394   11.206  105.511   5.3393  105.511   5.3393 -0.000000 0.000000 
1 1 1    0   12   25 o   39.293   2.8621   15.943   3.1203   15.943   3.1203   15.943   3.1203   39.293   4.0476   39.293   4.0476 -0.000000 0.000000 
1 1 1    0   12   26 o  129.559   2.7973  168.505   10.230  168.505   10.230  168.505   10.230  129.559   3.9560  129.559   3.9560 -0.000000 0.000000 
1 1 1    0   12   27 o   7.9263   3.6268   0.0488   1.8527   0.0488   1.8527   0.0488   1.8527   7.9263   5.1291   7.9263   5.1291 -0.000000 0.000000 
1 1 1    0   12   28 f   85.930   3.7102   74.827   8.9479   74.827   8.9479   74.827   8.9479   85.930   5.2470   85.930   5.2470 -0.000000 0.000000 
1 1 1    0   12   29 o  254.172   5.3686  651.065   38.519  651.065   38.519  651.065   38.519  254.172   7.5924  254.172   7.5924 -0.000000 0.000000 
1 1 1    0   12   30 o  108.785   3.7937  119.537   11.612  119.537   11.612  119.537   11.612  108.785   5.3651  108.785   5.3651 -0.000000 0.000000 
1 1 1    0   12   31 o   97.572   3.7641   96.389   10.323   96.389   10.323   96.389   10.323   97.572   5.3232   97.572   5.3232 -0.000000 0.000000 
1 1 1    0   12   32 o   9.1812   4.1763   0.2013   2.4026   0.2013   2.4026   0.2013   2.4026   9.1812   5.9062   9.1812   5.9062 -0.000000 0.000000 
1 1 1    0   12   33 o   71.224   3.7108   51.794   7.3945   51.794   7.3945   51.794   7.3945   71.224   5.2479   71.224   5.2479 -0.000000 0.000000 
1 1 1    0   12   34 o   64.490   3.7133   42.647   6.6859   42.647   6.6859   42.647   6.6859   64.490   5.2514   64.490   5.2514 -0.000000 0.000000 
1 1 1    0   12   35 o   66.578   3.7073   45.463   6.8962   45.463   6.8962   45.463   6.8962   66.578   5.2429   66.578   5.2429 -0.000000 0.000000 
1 1 1    0   12   36 o   55.307   3.7913   31.702   5.8283   31.702   5.8283   31.702   5.8283   55.307   5.3617   55.307   5.3617 -0.000000 0.000000 
1 1 1    0   12   37 o   81.127   3.7479   67.312   8.5249   67.312   8.5249   67.312   8.5249   81.127   5.3003   81.127   5.3003 -0.000000 0.000000 
1 1 1    0   12   39 o  102.575   3.8539  107.456   11.115  107.456   11.115  107.456   11.115  102.575   5.4502  102.575   5.4502 -0.000000 0.000000 
1 1 1    0   12   40 o  122.509   3.9993  153.365   13.795  153.365   13.795  153.365   13.795  122.509   5.6559  122.509   5.6559 -0.000000 0.000000 
1 1 1    0   12   41 o   61.011   3.7536   38.682   6.3839   38.682   6.3839   38.682   6.3839   61.011   5.3084   61.011   5.3084 -0.000000 0.000000 
1 1 1    0   12   42 o   12.984   6.3511  -3.9535   7.4373  -3.9535   7.4373  -3.9535   7.4373   12.984   8.9819   12.984   8.9819 -0.000000 0.000000 
1 1 1    0   12   43 o   63.304   3.2865   41.373   5.8212   41.373   5.8212   41.373   5.8212   63.304   4.6479   63.304   4.6479 -0.000000 0.000000 
1 1 1    0   12   44 o   11.394   5.0931   0.9024   3.4238   0.9024   3.4238   0.9024   3.4238   11.394   7.2028   11.394   7.2028 -0.000000 0.000000 
1 1 1    0   12   45 o   16.801   6.1607   4.5150   3.7442   4.5150   3.7442   4.5150   3.7442   16.801   8.7125   16.801   8.7125 -0.000000 0.000000 
1 1 1    0   12   46 o   28.415   9.6530   14.171   8.8927   14.171   8.8927   14.171   8.8927   28.415   13.651   28.415   13.651 -0.000000 0.000000 
1 1 1    0   12   47 o   42.203   9.1506   25.199   9.5259   25.199   9.5259   25.199   9.5259   42.203   12.941   42.203   12.941 -0.000000 0.000000 
1 1 1    0   12   48 o   12.646   6.2929  -5.4492   8.1945  -5.4492   8.1945  -5.4492   8.1945   12.646   8.8996   12.646   8.8996 -0.000000 0.000000 
1 1 1    0   12   49 o   75.703   3.5473   60.428   7.5275   60.428   7.5275   60.428   7.5275   75.703   5.0167   75.703   5.0167 -0.000000 0.000000 
1 1 1    0   12   50 o   16.115   7.0301   3.8209   6.1259   3.8209   6.1259   3.8209   6.1259   16.115   9.9420   16.115   9.9420 -0.000000 0.000000 
1 1 1    0   12   51 o   25.951   7.3146   10.745   5.1713   10.745   5.1713   10.745   5.1713   25.951   10.344   25.951   10.344 -0.000000 0.000000 
1 1 1    0   12   52 o   19.289   7.1558   6.8649   5.0955   6.8649   5.0955   6.8649   5.0955   19.289   10.120   19.289   10.120 -0.000000 0.000000 
1 1 1    0   12   53 o   18.364   7.5244   6.8797   6.2527   6.8797   6.2527   6.8797   6.2527   18.364   10.641   18.364   10.641 -0.000000 0.000000 
1 1 1    0   12   54 o   15.535   7.1224   3.8428   7.1984   3.8428   7.1984   3.8428   7.1984   15.535   10.073   15.535   10.073 -0.000000 0.000000 
1 1 1    0   13    1 o  770.028   9.3960  5946.63  204.507  5946.63  204.507  5946.63  204.507  770.028   13.288  770.028   13.288 -0.000000 0.000000 
1 1 1    0   13    2 o  233.591   2.9576  546.281   19.527  546.281   19.527  546.281   19.527  233.591   4.1827  233.591   4.1827 -0.000000 0.000000 
1 1 1    0   13    3 o   19.020   5.9180   5.2058   3.3102   5.2058   3.3102   5.2058   3.3102   19.020   8.3693   19.020   8.3693 -0.000000 0.000000 
1 1 1    0   13    4 o   38.776   2.9433   15.553   3.1624   15.553   3.1624   15.553   3.1624   38.776   4.1624   38.776   4.1624 -0.000000 0.000000 
1 1 1    0   13    5 o  629.139   6.3377  3964.14  112.726  3964.14  112.726  3964.14  112.726  629.139   8.9628  629.139   8.9628 -0.000000 0.000000 
1 1 1    0   13    6 o  297.211   3.4562  884.301   29.036  884.301   29.036  884.301   29.036  297.211   4.8877  297.211   4.8877 -0.000000 0.000000 
1 1 1    0   13    7 o  616.957   7.6468  3815.00  133.346  3815.00  133.346  3815.00  133.346  616.957   10.814  616.957   10.814 -0.000000 0.000000 
1 1 1    0   13    8 o  122.680   2.8534  151.020   9.8776  151.020   9.8776  151.020   9.8776  122.680   4.0353  122.680   4.0353 -0.000000 0.000000 
1 1 1    0   13    9 o   24.622   5.6530   7.7086   3.4700   7.7086   3.4700   7.7086   3.4700   24.622   7.9945   24.622   7.9945 -0.000000 0.000000 
1 1 1    0   13   10 o  267.380   3.9532  716.165   29.868  716.165   29.868  716.165   29.868  267.380   5.5907  267.380   5.5907 -0.000000 0.000000 
1 1 1    0   13   11 o  100.136   2.8794  100.794   8.1261  100.794   8.1261  100.794   8.1261  100.136   4.0721  100.136   4.0721 -0.000000 0.000000 
1 1 1    0   13   12 o  135.081   4.3454  183.708   16.529  183.708   16.529  183.708   16.529  135.081   6.1453  135.081   6.1453 -0.000000 0.000000 
1 1 1    0   13   14 o   51.221   3.2974   26.893   4.7026   26.893   4.7026   26.893   4.7026   51.221   4.6632   51.221   4.6632 -0.000000 0.000000 
1 1 1    0   13   15 o  176.831   3.1544  313.448   15.754  313.448   15.754  313.448   15.754  176.831   4.4609  176.831   4.4609 -0.000000 0.000000 
1 1 1    0   13   16 o  111.938   2.8344  125.844   8.9488  125.844   8.9488  125.844   8.9488  111.938   4.0084  111.938   4.0084 -0.000000 0.000000 
1 1 1    0   13   17 o  343.492   3.7187  1181.73   36.110  1181.73   36.110  1181.73   36.110  343.492   5.2591  343.492   5.2591 -0.000000 0.000000 
1 1 1    0   13   18 o  166.589   2.4451  278.009   11.510  278.009   11.510  278.009   11.510  166.589   3.4580  166.589   3.4580 -0.000000 0.000000 
1 1 1    0   13   19 o  306.400   4.4263  941.803   38.324  941.803   38.324  941.803   38.324  306.400   6.2598  306.400   6.2598 -0.000000 0.000000 
1 1 1    0   13   20 o   57.636   2.8447   33.731   4.5918   33.731   4.5918   33.731   4.5918   57.636   4.0230   57.636   4.0230 -0.000000 0.000000 
1 1 1    0   13   21 o  350.161   6.7022  1234.73   66.271  1234.73   66.271  1234.73   66.271  350.161   9.4783  350.161   9.4783 -0.000000 0.000000 
1 1 1    0   13   22 o   62.630   3.6628   40.086   6.4024   40.086   6.4024   40.086   6.4024   62.630   5.1799   62.630   5.1799 -0.000000 0.000000 
1 1 1    0   13   23 o  142.901   4.0579  205.639   16.344  205.639   16.344  205.639   16.344  142.901   5.7388  142.901   5.7388 -0.000000 0.000000 
1 1 1    0   13   24 o   94.568   2.6226   89.927   6.9914   89.927   6.9914   89.927   6.9914   94.568   3.7089   94.568   3.7089 -0.000000 0.000000 
1 1 1    0   13   25 o  456.790   5.8736  2098.39   75.830  2098.39   75.830  2098.39   75.830  456.790   8.3065  456.790   8.3065 -0.000000 0.000000 
1 1 1    0   13   26 o   13.963   4.8702   2.8916   2.2825   2.8916   2.2825   2.8916   2.2825   13.963   6.8874   13.963   6.8874 -0.000000 0.000000 
1 1 1    0   13   27 o  129.594   2.8020  168.625   10.250  168.625   10.250  168.625   10.250  129.594   3.9627  129.594   3.9627 -0.000000 0.000000 
1 1 1    0   13   28 o  138.556   2.8616  192.738   11.193  192.738   11.193  192.738   11.193  138.556   4.0468  138.556   4.0468 -0.000000 0.000000 
1 1 1    0   13   29 o   68.194   3.6766   47.423   7.0098   47.423   7.0098   47.423   7.0098   68.194   5.1995   68.194   5.1995 -0.000000 0.000000 
1 1 1    0   13   30 o   97.123   3.7915   95.497   10.349   95.497   10.349   95.497   10.349   97.123   5.3620   97.123   5.3620 -0.000000 0.000000 
1 1 1    0   13   31 o   89.111   3.7560   80.545   9.3970   80.545   9.3970   80.545   9.3970   89.111   5.3118   89.111   5.3118 -0.000000 0.000000 
1 1 1    0   13   32 o   48.744   3.9274   24.782   5.2941   24.782   5.2941   24.782   5.2941   48.744   5.5542   48.744   5.5542 -0.000000 0.000000 
1 1 1    0   13   33 o   47.386   3.9324   23.500   5.1479   23.500   5.1479   23.500   5.1479   47.386   5.5612   47.386   5.5612 -0.000000 0.000000 
1 1 1    0   13   34 o   12.204   4.9553   1.9694   2.6789   1.9694   2.6789   1.9694   2.6789   12.204   7.0078   12.204   7.0078 -0.000000 0.000000 
1 1 1    0   13   35 o  115.347   3.8962  135.097   12.649  135.097   12.649  135.097   12.649  115.347   5.5100  115.347   5.5100 -0.000000 0.000000 
1 1 1    0   13   36 f   92.206   3.7712   86.661   9.7667   86.661   9.7667   86.661   9.7667   92.206   5.3334   92.206   5.3334 -0.000000 0.000000 
1 1 1    0   13   37 o   7.6888   3.6614  -0.7529   2.2051  -0.7529   2.2051  -0.7529   2.2051   7.6888   5.1780   7.6888   5.1780 -0.000000 0.000000 
1 1 1    0   13   38 o   21.389   8.6312   6.6969   8.0707   6.6969   8.0707   6.6969   8.0707   21.389   12.206   21.389   12.206 -0.000000 0.000000 
1 1 1    0   13   39 o   84.870   3.7811   73.805   9.0023   73.805   9.0023   73.805   9.0023   84.870   5.3473   84.870   5.3473 -0.000000 0.000000 
1 1 1    0   13   40 o   94.744   3.8146   92.005   10.153   92.005   10.153   92.005   10.153   94.744   5.3947   94.744   5.3947 -0.000000 0.000000 
1 1 1    0   13   41 f   83.457   2.9392   70.910   6.9013   70.910   6.9013   70.910   6.9013   83.457   4.1566   83.457   4.1566 -0.000000 0.000000 
1 1 1    0   13   42 o   18.626   7.7397   4.9474   6.7661   4.9474   6.7661   4.9474   6.7661   18.626   10.946   18.626   10.946 -0.000000 0.000000 
1 1 1    0   13   43 o   77.385   3.2211   61.533   6.9995   61.533   6.9995   61.533   6.9995   77.385   4.5554   77.385   4.5554 -0.000000 0.000000 
1 1 1    0   13   44 o   9.9373   4.6792  -0.4839   3.3935  -0.4839   3.3935  -0.4839   3.3935   9.9373   6.6174   9.9373   6.6174 -0.000000 0.000000 
1 1 1    0   13   45 o   11.594   5.1949   0.9806   3.5817   0.9806   3.5817   0.9806   3.5817   11.594   7.3467   11.594   7.3467 -0.000000 0.000000 
1 1 1    0   13   46 o   25.006   9.3497   11.382   8.7521   11.382   8.7521   11.382   8.7521   25.006   13.222   25.006   13.222 -0.000000 0.000000 
1 1 1    0   13   47 o   68.439   6.1945   53.649   11.675   53.649   11.675   53.649   11.675   68.439   8.7604   68.439   8.7604 -0.000000 0.000000 
1 1 1    0   13   48 o   28.454   9.3419   14.475   8.2728   14.475   8.2728   14.475   8.2728   28.454   13.212   28.454   13.212 -0.000000 0.000000 
1 1 1    0   13   49 o   50.591   4.4396   28.424   6.1924   28.424   6.1924   28.424   6.1924   50.591   6.2785   50.591   6.2785 -0.000000 0.000000 
1 1 1    0   13   50 o   12.030   5.6883  -0.2134   5.1428  -0.2134   5.1428  -0.2134   5.1428   12.030   8.0445   12.030   8.0445 -0.000000 0.000000 
1 1 1    0   13   51 o   72.294   3.5127   55.870   7.1140   55.870   7.1140   55.870   7.1140   72.294   4.9676   72.294   4.9676 -0.000000 0.000000 
1 1 1    0   13   52 o   23.985   6.9818   9.3723   4.6656   9.3723   4.6656   9.3723   4.6656   23.985   9.8737   23.985   9.8737 -0.000000 0.000000 
1 1 1    0   13   53 o   7.5807   3.7790  -2.3586   2.9810  -2.3586   2.9810  -2.3586   2.9810   7.5807   5.3443   7.5807   5.3443 -0.000000 0.000000 
1 1 1    0   14    0 o  800.354   13.798  6430.81  311.942  6430.81  311.942  6430.81  311.942  800.354   19.513  800.354   19.513 -0.000000 0.000000 
1 1 1    0   14    1 o   28.037   3.9149   8.7024   2.7652   8.7024   2.7652   8.7024   2.7652   28.037   5.5365   28.037   5.5365 -0.000000 0.000000 
1 1 1    0   14    2 o  161.524   2.5230  261.319   11.514  261.319   11.514  261.319   11.514  161.524   3.5680  161.524   3.5680 -0.000000 0.000000 
1 1 1    0   14    3 o  546.042   5.5741  2985.59   86.049  2985.59   86.049  2985.59   86.049  546.042   7.8830  546.042   7.8830 -0.000000 0.000000 
1 1 1    0   14    4 o  616.380   7.6844  3807.95  133.875  3807.95  133.875  3807.95  133.875  616.380   10.867  616.380   10.867 -0.000000 0.000000 
1 1 1    0   14    5 o  366.260   4.0044  1342.93   41.461  1342.93   41.461  1342.93   41.461  366.260   5.6631  366.260   5.6631 -0.000000 0.000000 
1 1 1    0   14    6 o   36.829   3.1105   14.139   3.1628   14.139   3.1628   14.139   3.1628   36.829   4.3990   36.829   4.3990 -0.000000 0.000000 
1 1 1    0   14    7 o  1210.67   11.592 14715.26  396.766 14715.26  396.766 14715.26  396.766  1210.67   16.393  1210.67   16.393 -0.000000 0.000000 
1 1 1    0   14    8 o  396.528   5.0711  1574.98   56.834  1574.98   56.834  1574.98   56.834  396.528   7.1716  396.528   7.1716 -0.000000 0.000000 
1 1 1    0   14    9 o  221.590   2.8743  491.637   18.001  491.637   18.001  491.637   18.001  221.590   4.0649  221.590   4.0649 -0.000000 0.000000 
1 1 1    0   14   10 o  146.445   2.4481  214.861   10.128  214.861   10.128  214.861   10.128  146.445   3.4621  146.445   3.4621 -0.000000 0.000000 
1 1 1    0   14   11 o   26.597   5.9556   8.9127   3.9283   8.9127   3.9283   8.9127   3.9283   26.597   8.4225   26.597   8.4225 -0.000000 0.000000 
1 1 1    0   14   12 o  318.148   4.5574  1014.14   40.972  1014.14   40.972  1014.14   40.972  318.148   6.4451  318.148   6.4451 -0.000000 0.000000 
1 1 1    0   14   13 o  278.759   3.3831  778.117   26.656  778.117   26.656  778.117   26.656  278.759   4.7844  278.759   4.7844 -0.000000 0.000000 
1 1 1    0   14   14 o   19.442   4.3879   4.7763   2.1191   4.7763   2.1191   4.7763   2.1191   19.442   6.2054   19.442   6.2054 -0.000000 0.000000 
1 1 1    0   14   15 o   57.768   3.5426   34.144   5.7052   34.144   5.7052   34.144   5.7052   57.768   5.0100   57.768   5.0100 -0.000000 0.000000 
1 1 1    0   14   16 o  333.786   4.3878  1116.65   41.392  1116.65   41.392  1116.65   41.392  333.786   6.2052  333.786   6.2052 -0.000000 0.000000 
1 1 1    0   14   17 o  162.431   3.1555  264.640   14.473  264.640   14.473  264.640   14.473  162.431   4.4625  162.431   4.4625 -0.000000 0.000000 
1 1 1    0   14   18 o   36.931   3.2195   14.265   3.2789   14.265   3.2789   14.265   3.2789   36.931   4.5530   36.931   4.5530 -0.000000 0.000000 
1 1 1    0   14   19 o  107.001   2.7845  115.049   8.4022  115.049   8.4022  115.049   8.4022  107.001   3.9378  107.001   3.9378 -0.000000 0.000000 
1 1 1    0   14   20 o   34.827   4.0093   12.901   3.6837   12.901   3.6837   12.901   3.6837   34.827   5.6700   34.827   5.6700 -0.000000 0.000000 
1 1 1    0   14   21 o  144.093   4.0710  209.015   16.534  209.015   16.534  209.015   16.534  144.093   5.7573  144.093   5.7573 -0.000000 0.000000 
1 1 1    0   14   22 o  327.562   6.3799  1081.07   59.009  1081.07   59.009  1081.07   59.009  327.562   9.0225  327.562   9.0225 -0.000000 0.000000 
1 1 1    0   14   23 o  162.799   2.5300  265.653   11.637  265.653   11.637  265.653   11.637  162.799   3.5779  162.799   3.5779 -0.000000 0.000000 
1 1 1    0   14   24 o  273.971   3.2893  752.345   25.472  752.345   25.472  752.345   25.472  273.971   4.6517  273.971   4.6517 -0.000000 0.000000 
1 1 1    0   14   25 o   70.554   2.2055   50.104   4.3827   50.104   4.3827   50.104   4.3827   70.554   3.1190   70.554   3.1190 -0.000000 0.000000 
1 1 1    0   14   26 o  103.238   2.6784  107.130   7.7981  107.130   7.7981  107.130   7.7981  103.238   3.7879  103.238   3.7879 -0.000000 0.000000 
1 1 1    0   14   27 o   53.441   2.4381   28.942   3.6539   28.942   3.6539   28.942   3.6539   53.441   3.4480   53.441   3.4480 -0.000000 0.000000 
1 1 1    0   14   28 o   34.135   3.0497   11.803   2.9713   11.803   2.9713   11.803   2.9713   34.135   4.3130   34.135   4.3130 -0.000000 0.000000 
1 1 1    0   14   29 o  118.577   2.3008  141.074   7.7039  141.074   7.7039  141.074   7.7039  118.577   3.2539  118.577   3.2539 -0.000000 0.000000 
1 1 1    0   14   30 o   61.502   3.0407   38.464   5.2372   38.464   5.2372   38.464   5.2372   61.502   4.3002   61.502   4.3002 -0.000000 0.000000 
1 1 1    0   14   31 f   77.815   2.7918   61.150   6.1111   61.150   6.1111   61.150   6.1111   77.815   3.9482   77.815   3.9482 -0.000000 0.000000 
1 1 1    0   14   32 o  109.971   2.8800  121.788   8.9312  121.788   8.9312  121.788   8.9312  109.971   4.0729  109.971   4.0729 -0.000000 0.000000 
1 1 1    0   14   33 o  200.161   3.3904  403.263   19.170  403.263   19.170  403.263   19.170  200.161   4.7948  200.161   4.7948 -0.000000 0.000000 
1 1 1    0   14   34 o   71.267   2.8768   51.504   5.7594   51.504   5.7594   51.504   5.7594   71.267   4.0684   71.267   4.0684 -0.000000 0.000000 
1 1 1    0   14   35 o   13.957   5.2447   2.8821   2.7645   2.8821   2.7645   2.8821   2.7645   13.957   7.4171   13.957   7.4171 -0.000000 0.000000 
1 1 1    0   14   36 o   61.652   3.0287   38.803   5.2298   38.803   5.2298   38.803   5.2298   61.652   4.2832   61.652   4.2832 -0.000000 0.000000 
1 1 1    0   14   37 o  129.902   4.0386  171.834   14.777  171.834   14.777  171.834   14.777  129.902   5.7114  129.902   5.7114 -0.000000 0.000000 
1 1 1    0   14   38 o   11.718   4.9577   1.5831   2.8601   1.5831   2.8601   1.5831   2.8601   11.718   7.0113   11.718   7.0113 -0.000000 0.000000 
1 1 1    0   14   39 o  158.151   3.0712  252.924   13.715  252.924   13.715  252.924   13.715  158.151   4.3434  158.151   4.3434 -0.000000 0.000000 
1 1 1    0   14   40 o  122.478   3.0345  152.187   10.484  152.187   10.484  152.187   10.484  122.478   4.2915  122.478   4.2915 -0.000000 0.000000 
1 1 1    0   14   41 f   40.198   9.1271   21.841   9.1252   21.841   9.1252   21.841   9.1252   40.198   12.908   40.198   12.908 -0.000000 0.000000 
1 1 1    0   14   42 f   43.203   3.5767   19.755   4.2692   19.755   4.2692   19.755   4.2692   43.203   5.0582   43.203   5.0582 -0.000000 0.000000 
1 1 1    0   14   43 o   17.522   5.6776   4.6757   3.0510   4.6757   3.0510   4.6757   3.0510   17.522   8.0293   17.522   8.0293 -0.000000 0.000000 
1 1 1    0   14   44 o   36.605   5.6184   15.804   5.0944   15.804   5.0944   15.804   5.0944   36.605   7.9456   36.605   7.9456 -0.000000 0.000000 
1 1 1    0   14   45 o   21.056   6.6552   6.9134   4.1864   6.9134   4.1864   6.9134   4.1864   21.056   9.4119   21.056   9.4119 -0.000000 0.000000 
1 1 1    0   14   46 o   14.615   5.9148   3.2574   3.8027   3.2574   3.8027   3.2574   3.8027   14.615   8.3648   14.615   8.3648 -0.000000 0.000000 
1 1 1    0   14   47 o   15.402   7.2910   0.0001   8.5060   0.0001   8.5060   0.0001   8.5060   15.402   10.311   15.402   10.311 -0.000000 0.000000 
1 1 1    0   14   48 o   19.381   8.4606   6.2634   8.8847   6.2634   8.8847   6.2634   8.8847   19.381   11.965   19.381   11.965 -0.000000 0.000000 
1 1 1    0   14   49 o   65.300   6.3654   49.664   11.527   49.664   11.527   49.664   11.527   65.300   9.0020   65.300   9.0020 -0.000000 0.000000 
1 1 1    0   14   50 f   20.200   6.6459   6.8411   4.1878   6.8411   4.1878   6.8411   4.1878   20.200   9.3987   20.200   9.3987 -0.000000 0.000000 
1 1 1    0   14   51 o   14.467   6.1518   3.3310   4.4410   3.3310   4.4410   3.3310   4.4410   14.467   8.6999   14.467   8.6999 -0.000000 0.000000 
1 1 1    0   14   52 o   42.165   4.3771   20.164   5.0179   20.164   5.0179   20.164   5.0179   42.165   6.1902   42.165   6.1902 -0.000000 0.000000 
1 1 1    0   14   53 o   11.716   5.3436   1.2726   3.9729   1.2726   3.9729   1.2726   3.9729   11.716   7.5569   11.716   7.5569 -0.000000 0.000000 
1 1 1    0   15    1 o  496.836   4.4613  2470.85   62.670  2470.85   62.670  2470.85   62.670  496.836   6.3092  496.836   6.3092 -0.000000 0.000000 
1 1 1    0   15    2 o  218.003   2.4548  475.683   15.128  475.683   15.128  475.683   15.128  218.003   3.4717  218.003   3.4717 -0.000000 0.000000 
1 1 1    0   15    3 o  168.330   2.2070  283.677   10.500  283.677   10.500  283.677   10.500  168.330   3.1211  168.330   3.1211 -0.000000 0.000000 
1 1 1    0   15    4 o  410.080   5.4168  1684.68   62.780  1684.68   62.780  1684.68   62.780  410.080   7.6606  410.080   7.6606 -0.000000 0.000000 
1 1 1    0   15    5 o  157.505   2.4959  248.493   11.107  248.493   11.107  248.493   11.107  157.505   3.5297  157.505   3.5297 -0.000000 0.000000 
1 1 1    0   15    6 o  851.349   8.4032  7266.55  202.258  7266.55  202.258  7266.55  202.258  851.349   11.884  851.349   11.884 -0.000000 0.000000 
1 1 1    0   15    7 o  263.164   3.8598  693.750   28.703  693.750   28.703  693.750   28.703  263.164   5.4586  263.164   5.4586 -0.000000 0.000000 
1 1 1    0   15    8 o  375.982   4.9733  1416.19   52.847  1416.19   52.847  1416.19   52.847  375.982   7.0334  375.982   7.0334 -0.000000 0.000000 
1 1 1    0   15    9 o  150.167   2.9666  226.091   12.578  226.091   12.578  226.091   12.578  150.167   4.1954  150.167   4.1954 -0.000000 0.000000 
1 1 1    0   15   10 o  172.822   4.6251  300.165   22.538  300.165   22.538  300.165   22.538  172.822   6.5409  172.822   6.5409 -0.000000 0.000000 
1 1 1    0   15   11 o  123.436   4.2585  153.551   14.792  153.551   14.792  153.551   14.792  123.436   6.0224  123.436   6.0224 -0.000000 0.000000 
1 1 1    0   15   12 o  240.860   3.8390  581.411   26.124  581.411   26.124  581.411   26.124  240.860   5.4292  240.860   5.4292 -0.000000 0.000000 
1 1 1    0   15   13 o  275.082   4.0609  758.406   31.565  758.406   31.565  758.406   31.565  275.082   5.7430  275.082   5.7430 -0.000000 0.000000 
1 1 1    0   15   14 o  379.546   5.0706  1444.37   54.390  1444.37   54.390  1444.37   54.390  379.546   7.1709  379.546   7.1709 -0.000000 0.000000 
1 1 1    0   15   15 o  462.192   8.4769  2150.47  110.652  2150.47  110.652  2150.47  110.652  462.192   11.988  462.192   11.988 -0.000000 0.000000 
1 1 1    0   15   16 o  239.735   3.7242  576.201   25.226  576.201   25.226  576.201   25.226  239.735   5.2668  239.735   5.2668 -0.000000 0.000000 
1 1 1    0   15   17 o  226.384   4.9755  515.226   31.791  515.226   31.791  515.226   31.791  226.384   7.0364  226.384   7.0364 -0.000000 0.000000 
1 1 1    0   15   18 o  136.692   3.9723  188.100   15.302  188.100   15.302  188.100   15.302  136.692   5.6176  136.692   5.6176 -0.000000 0.000000 
1 1 1    0   15   19 o   57.938   3.5590   34.367   5.7482   34.367   5.7482   34.367   5.7482   57.938   5.0331   57.938   5.0331 -0.000000 0.000000 
1 1 1    0   15   20 o   82.599   2.6239   68.692   6.1034   68.692   6.1034   68.692   6.1034   82.599   3.7107   82.599   3.7107 -0.000000 0.000000 
1 1 1    0   15   21 o  140.891   2.3539  198.977   9.3688  198.977   9.3688  198.977   9.3688  140.891   3.3290  140.891   3.3290 -0.000000 0.000000 
1 1 1    0   15   22 o  206.451   2.7922  427.144   16.291  427.144   16.291  427.144   16.291  206.451   3.9487  206.451   3.9487 -0.000000 0.000000 
1 1 1    0   15   23 o  128.366   2.4175  165.259   8.7634  165.259   8.7634  165.259   8.7634  128.366   3.4188  128.366   3.4188 -0.000000 0.000000 
1 1 1    0   15   24 o   55.775   2.3979   31.477   3.7539   31.477   3.7539   31.477   3.7539   55.775   3.3912   55.775   3.3912 -0.000000 0.000000 
1 1 1    0   15   25 o  108.879   2.2191  118.931   6.8214  118.931   6.8214  118.931   6.8214  108.879   3.1383  108.879   3.1383 -0.000000 0.000000 
1 1 1    0   15   26 o   64.117   2.6798   41.586   4.8246   41.586   4.8246   41.586   4.8246   64.117   3.7899   64.117   3.7899 -0.000000 0.000000 
1 1 1    0   15   27 o   51.917   2.9187   27.501   4.2329   27.501   4.2329   27.501   4.2329   51.917   4.1277   51.917   4.1277 -0.000000 0.000000 
1 1 1    0   15   28 o   61.899   2.3619   38.689   4.1097   38.689   4.1097   38.689   4.1097   61.899   3.3402   61.899   3.3402 -0.000000 0.000000 
1 1 1    0   15   29 o   82.599   2.2826   68.623   5.3150   68.623   5.3150   68.623   5.3150   82.599   3.2281   82.599   3.2281 -0.000000 0.000000 
1 1 1    0   15   30 o  138.286   2.4140  191.877   9.4292  191.877   9.4292  191.877   9.4292  138.286   3.4139  138.286   3.4139 -0.000000 0.000000 
1 1 1    0   15   31 o  106.696   2.9032  114.648   8.7333  114.648   8.7333  114.648   8.7333  106.696   4.1058  106.696   4.1058 -0.000000 0.000000 
1 1 1    0   15   32 o  366.849   5.1260  1361.22   53.141  1361.22   53.141  1361.22   53.141  366.849   7.2492  366.849   7.2492 -0.000000 0.000000 
1 1 1    0   15   33 f   89.766   2.8598   81.381   7.2293   81.381   7.2293   81.381   7.2293   89.766   4.0444   89.766   4.0444 -0.000000 0.000000 
1 1 1    0   15   34 o   85.217   2.8605   73.445   6.8614   73.445   6.8614   73.445   6.8614   85.217   4.0453   85.217   4.0453 -0.000000 0.000000 
1 1 1    0   15   35 o  138.895   4.5709  196.809   17.874  196.809   17.874  196.809   17.874  138.895   6.4642  138.895   6.4642 -0.000000 0.000000 
1 1 1    0   15   36 o  165.090   4.3794  277.470   20.387  277.470   20.387  277.470   20.387  165.090   6.1934  165.090   6.1934 -0.000000 0.000000 
1 1 1    0   15   38 o   90.186   3.0277   82.549   7.6860   82.549   7.6860   82.549   7.6860   90.186   4.2818   90.186   4.2818 -0.000000 0.000000 
1 1 1    0   15   39 o   44.152   3.8223   20.638   4.6551   20.638   4.6551   20.638   4.6551   44.152   5.4055   44.152   5.4055 -0.000000 0.000000 
1 1 1    0   15   40 o   51.905   3.3168   27.951   4.7944   27.951   4.7944   27.951   4.7944   51.905   4.6907   51.905   4.6907 -0.000000 0.000000 
1 1 1    0   15   41 o   38.098   9.4920   20.581   9.2656   20.581   9.2656   20.581   9.2656   38.098   13.424   38.098   13.424 -0.000000 0.000000 
1 1 1    0   15   42 o   26.541   5.3892   8.8290   3.5040   8.8290   3.5040   8.8290   3.5040   26.541   7.6215   26.541   7.6215 -0.000000 0.000000 
1 1 1    0   15   43 f   35.600   4.0530   13.757   3.8183   13.757   3.8183   13.757   3.8183   35.600   5.7318   35.600   5.7318 -0.000000 0.000000 
1 1 1    0   15   44 o   9.7848   4.7739  -2.1601   4.1580  -2.1601   4.1580  -2.1601   4.1580   9.7848   6.7513   9.7848   6.7513 -0.000000 0.000000 
1 1 1    0   15   45 o   13.709   5.7749   2.5232   3.8528   2.5232   3.8528   2.5232   3.8528   13.709   8.1670   13.709   8.1670 -0.000000 0.000000 
1 1 1    0   15   46 o   6.4104   3.3104  -5.6482   3.1297  -5.6482   3.1297  -5.6482   3.1297   6.4104   4.6816   6.4104   4.6816 -0.000000 0.000000 
1 1 1    0   15   47 o   14.225   6.7175  -0.0000   7.1158  -0.0000   7.1158  -0.0000   7.1158   14.225   9.5000   14.225   9.5000 -0.000000 0.000000 
1 1 1    0   15   50 o   9.7810   4.6713  -0.7299   3.6368  -0.7299   3.6368  -0.7299   3.6368   9.7810   6.6063   9.7810   6.6063 -0.000000 0.000000 
1 1 1    0   15   51 o   13.389   5.9300   2.2839   4.5182   2.2839   4.5182   2.2839   4.5182   13.389   8.3863   13.389   8.3863 -0.000000 0.000000 
1 1 1    0   15   52 o   23.445   7.1376   9.4119   4.8257   9.4119   4.8257   9.4119   4.8257   23.445   10.094   23.445   10.094 -0.000000 0.000000 
1 1 1    0   15   53 o   12.842   5.6968   2.2966   4.1905   2.2966   4.1905   2.2966   4.1905   12.842   8.0566   12.842   8.0566 -0.000000 0.000000 
1 1 1    0   16    0 o  195.446   3.3539  382.728   18.516  382.728   18.516  382.728   18.516  195.446   4.7431  195.446   4.7431 -0.000000 0.000000 
1 1 1    0   16    1 o  312.291   3.0836  976.094   27.225  976.094   27.225  976.094   27.225  312.291   4.3608  312.291   4.3608 -0.000000 0.000000 
1 1 1    0   16    2 o  173.394   2.2488  301.001   11.020  301.001   11.020  301.001   11.020  173.394   3.1802  173.394   3.1802 -0.000000 0.000000 
1 1 1    0   16    3 f   83.318   2.0235   69.673   4.7562   69.673   4.7562   69.673   4.7562   83.318   2.8616   83.318   2.8616 -0.000000 0.000000 
1 1 1    0   16    4 o   69.548   2.4591   48.740   4.8117   48.740   4.8117   48.740   4.8117   69.548   3.4778   69.548   3.4778 -0.000000 0.000000 
1 1 1    0   16    5 o  581.875   5.0931  3390.07   83.793  3390.07   83.793  3390.07   83.793  581.875   7.2027  581.875   7.2027 -0.000000 0.000000 
1 1 1    0   16    6 o  128.446   2.0623  165.262   7.4838  165.262   7.4838  165.262   7.4838  128.446   2.9166  128.446   2.9166 -0.000000 0.000000 
1 1 1    0   16    7 o   88.229   2.3222   78.181   5.7776   78.181   5.7776   78.181   5.7776   88.229   3.2841   88.229   3.2841 -0.000000 0.000000 
1 1 1    0   16    8 o  291.886   3.4012  852.996   28.063  852.996   28.063  852.996   28.063  291.886   4.8100  291.886   4.8100 -0.000000 0.000000 
1 1 1    0   16    9 o  469.156   4.8413  2204.36   64.212  2204.36   64.212  2204.36   64.212  469.156   6.8466  469.156   6.8466 -0.000000 0.000000 
1 1 1    0   16   10 o  347.297   4.7377  1208.67   46.500  1208.67   46.500  1208.67   46.500  347.297   6.7002  347.297   6.7002 -0.000000 0.000000 
1 1 1    0   16   11 o  327.092   4.4730  1072.24   41.348  1072.24   41.348  1072.24   41.348  327.092   6.3258  327.092   6.3258 -0.000000 0.000000 
1 1 1    0   16   12 o  197.613   2.7405  391.135   15.304  391.135   15.304  391.135   15.304  197.613   3.8757  197.613   3.8757 -0.000000 0.000000 
1 1 1    0   16   13 o   72.652   2.3266   53.125   4.7599   53.125   4.7599   53.125   4.7599   72.652   3.2903   72.652   3.2903 -0.000000 0.000000 
1 1 1    0   16   14 o  236.894   3.0182  562.084   20.208  562.084   20.208  562.084   20.208  236.894   4.2684  236.894   4.2684 -0.000000 0.000000 
1 1 1    0   16   15 o   97.351   2.2767   95.125   6.2540   95.125   6.2540   95.125   6.2540   97.351   3.2198   97.351   3.2198 -0.000000 0.000000 
1 1 1    0   16   16 o   85.772   2.6067   74.025   6.2986   74.025   6.2986   74.025   6.2986   85.772   3.6864   85.772   3.6864 -0.000000 0.000000 
1 1 1    0   16   17 o   10.717   3.9768   1.6803   1.5740   1.6803   1.5740   1.6803   1.5740   10.717   5.6241   10.717   5.6241 -0.000000 0.000000 
1 1 1    0   16   18 f  146.536   2.9159  215.432   12.064  215.432   12.064  215.432   12.064  146.536   4.1237  146.536   4.1237 -0.000000 0.000000 
1 1 1    0   16   19 o   42.205   2.4619   18.186   2.9001   18.186   2.9001   18.186   2.9001   42.205   3.4817   42.205   3.4817 -0.000000 0.000000 
1 1 1    0   16   20 o  314.071   4.3711  989.945   38.796  989.945   38.796  989.945   38.796  314.071   6.1817  314.071   6.1817 -0.000000 0.000000 
1 1 1    0   16   21 o  277.604   3.3005  772.441   25.899  772.441   25.899  772.441   25.899  277.604   4.6676  277.604   4.6676 -0.000000 0.000000 
1 1 1    0   16   22 f   53.329   2.4381   28.817   3.6460   28.817   3.6460   28.817   3.6460   53.329   3.4480   53.329   3.4480 -0.000000 0.000000 
1 1 1    0   16   23 o  314.625   3.6167  992.444   32.166  992.444   32.166  992.444   32.166  314.625   5.1148  314.625   5.1148 -0.000000 0.000000 
1 1 1    0   16   24 o   99.516   2.2779   99.421   6.3970   99.421   6.3970   99.421   6.3970   99.516   3.2215   99.516   3.2215 -0.000000 0.000000 
1 1 1    0   16   25 o  263.581   3.2739  696.584   24.391  696.584   24.391  696.584   24.391  263.581   4.6300  263.581   4.6300 -0.000000 0.000000 
1 1 1    0   16   26 o  122.383   2.3446  150.248   8.1026  150.248   8.1026  150.248   8.1026  122.383   3.3157  122.383   3.3157 -0.000000 0.000000 
1 1 1    0   16   27 o   51.540   2.8825   27.098   4.1504   27.098   4.1504   27.098   4.1504   51.540   4.0764   51.540   4.0764 -0.000000 0.000000 
1 1 1    0   16   28 o  111.712   2.2692  125.245   7.1569  125.245   7.1569  125.245   7.1569  111.712   3.2091  111.712   3.2091 -0.000000 0.000000 
1 1 1    0   16   29 o  280.275   4.1613  790.130   32.955  790.130   32.955  790.130   32.955  280.275   5.8849  280.275   5.8849 -0.000000 0.000000 
1 1 1    0   16   30 o  214.625   2.8510  462.218   17.293  462.218   17.293  462.218   17.293  214.625   4.0319  214.625   4.0319 -0.000000 0.000000 
1 1 1    0   16   31 o  171.044   2.5859  293.684   12.497  293.684   12.497  293.684   12.497  171.044   3.6569  171.044   3.6569 -0.000000 0.000000 
1 1 1    0   16   32 o   35.349   3.7335   13.113   3.5694   13.113   3.5694   13.113   3.5694   35.349   5.2799   35.349   5.2799 -0.000000 0.000000 
1 1 1    0   16   33 o  146.180   3.0327  215.291   12.515  215.291   12.515  215.291   12.515  146.180   4.2889  146.180   4.2889 -0.000000 0.000000 
1 1 1    0   16   34 o   6.9817   3.4338  -1.7792   2.2954  -1.7792   2.2954  -1.7792   2.2954   6.9817   4.8561   6.9817   4.8561 -0.000000 0.000000 
1 1 1    0   16   35 o  106.268   3.9458  115.114   11.791  115.114   11.791  115.114   11.791  106.268   5.5802  106.268   5.5802 -0.000000 0.000000 
1 1 1    0   16   36 o   59.347   3.9177   36.541   6.4694   36.541   6.4694   36.541   6.4694   59.347   5.5404   59.347   5.5404 -0.000000 0.000000 
1 1 1    0   16   37 o   40.343   3.6885   17.262   4.0964   17.262   4.0964   17.262   4.0964   40.343   5.2163   40.343   5.2163 -0.000000 0.000000 
1 1 1    0   16   38 o   11.407   4.8347   1.4904   2.7277   1.4904   2.7277   1.4904   2.7277   11.407   6.8372   11.407   6.8372 -0.000000 0.000000 
1 1 1    0   16   39 o   66.501   3.1961   45.353   5.9552   45.353   5.9552   45.353   5.9552   66.501   4.5199   66.501   4.5199 -0.000000 0.000000 
1 1 1    0   16   40 o   40.613   9.2158   22.294   9.3077   22.294   9.3077   22.294   9.3077   40.613   13.033   40.613   13.033 -0.000000 0.000000 
1 1 1    0   16   41 o   62.741   3.2878   40.607   5.7707   40.607   5.7707   40.607   5.7707   62.741   4.6497   62.741   4.6497 -0.000000 0.000000 
1 1 1    0   16   42 f   10.262   4.6317   0.5533   2.8931   0.5533   2.8931   0.5533   2.8931   10.262   6.5502   10.262   6.5502 -0.000000 0.000000 
1 1 1    0   16   43 o   42.606   3.8177   19.513   4.4810   19.513   4.4810   19.513   4.4810   42.606   5.3990   42.606   5.3990 -0.000000 0.000000 
1 1 1    0   16   44 o   10.212   4.6921   0.2418   3.1457   0.2418   3.1457   0.2418   3.1457   10.212   6.6357   10.212   6.6357 -0.000000 0.000000 
1 1 1    0   16   45 o   20.970   7.1537   7.2380   4.8890   7.2380   4.8890   7.2380   4.8890   20.970   10.117   20.970   10.117 -0.000000 0.000000 
1 1 1    0   16   46 o   15.098   6.0950   3.5374   4.0261   3.5374   4.0261   3.5374   4.0261   15.098   8.6196   15.098   8.6196 -0.000000 0.000000 
1 1 1    0   16   47 o   64.270   6.4581   47.773   11.399   47.773   11.399   47.773   11.399   64.270   9.1331   64.270   9.1331 -0.000000 0.000000 
1 1 1    0   16   50 o   76.667   6.0859   70.504   12.910   70.504   12.910   70.504   12.910   76.667   8.6068   76.667   8.6068 -0.000000 0.000000 
1 1 1    0   16   51 o   7.4462   3.8195  -5.9615   3.9671  -5.9615   3.9671  -5.9615   3.9671   7.4462   5.4016   7.4462   5.4016 -0.000000 0.000000 
1 1 1    0   16   52 o   17.864   6.7575   6.0232   4.6126   6.0232   4.6126   6.0232   4.6126   17.864   9.5566   17.864   9.5566 -0.000000 0.000000 
1 1 1    0   17    1 o  417.715   3.8651  1746.58   45.647  1746.58   45.647  1746.58   45.647  417.715   5.4661  417.715   5.4661 -0.000000 0.000000 
1 1 1    0   17    2 f  186.648   2.3315  348.762   12.300  348.762   12.300  348.762   12.300  186.648   3.2972  186.648   3.2972 -0.000000 0.000000 
1 1 1    0   17    3 o   49.994   2.5987   25.402   3.6350   25.402   3.6350   25.402   3.6350   49.994   3.6751   49.994   3.6751 -0.000000 0.000000 
1 1 1    0   17    4 o  166.811   2.2427  278.605   10.573  278.605   10.573  278.605   10.573  166.811   3.1716  166.811   3.1716 -0.000000 0.000000 
1 1 1    0   17    5 f  104.743   2.0587  109.980   6.0886  109.980   6.0886  109.980   6.0886  104.743   2.9114  104.743   2.9114 -0.000000 0.000000 
1 1 1    0   17    6 o  373.143   3.5434  1393.73   37.382  1393.73   37.382  1393.73   37.382  373.143   5.0111  373.143   5.0111 -0.000000 0.000000 
1 1 1    0   17    7 o   46.490   2.6070   22.024   3.3857   22.024   3.3857   22.024   3.3857   46.490   3.6868   46.490   3.6868 -0.000000 0.000000 
1 1 1    0   17    8 o  200.992   2.7320  404.561   15.518  404.561   15.518  404.561   15.518  200.992   3.8636  200.992   3.8636 -0.000000 0.000000 
1 1 1    0   17    9 o  197.137   3.3696  389.548   18.764  389.548   18.764  389.548   18.764  197.137   4.7654  197.137   4.7654 -0.000000 0.000000 
1 1 1    0   17   10 o   75.448   4.7079   58.317   9.8980   58.317   9.8980   58.317   9.8980   75.448   6.6580   75.448   6.6580 -0.000000 0.000000 
1 1 1    0   17   11 o  258.713   3.1659  670.341   23.151  670.341   23.151  670.341   23.151  258.713   4.4773  258.713   4.4773 -0.000000 0.000000 
1 1 1    0   17   12 o   96.389   2.8394   93.439   7.7121   93.439   7.7121   93.439   7.7121   96.389   4.0156   96.389   4.0156 -0.000000 0.000000 
1 1 1    0   17   13 o  119.103   2.2866  142.225   7.6905  142.225   7.6905  142.225   7.6905  119.103   3.2338  119.103   3.2338 -0.000000 0.000000 
1 1 1    0   17   14 o  293.778   4.1995  865.519   34.863  865.519   34.863  865.519   34.863  293.778   5.9389  293.778   5.9389 -0.000000 0.000000 
1 1 1    0   17   15 o  229.610   3.6119  528.694   23.431  528.694   23.431  528.694   23.431  229.610   5.1080  229.610   5.1080 -0.000000 0.000000 
1 1 1    0   17   16 o  177.307   3.1090  315.277   15.570  315.277   15.570  315.277   15.570  177.307   4.3968  177.307   4.3968 -0.000000 0.000000 
1 1 1    0   17   17 o   60.503   2.2666   36.933   3.8559   36.933   3.8559   36.933   3.8559   60.503   3.2055   60.503   3.2055 -0.000000 0.000000 
1 1 1    0   17   18 f  171.272   2.5258  293.938   12.224  293.938   12.224  293.938   12.224  171.272   3.5720  171.272   3.5720 -0.000000 0.000000 
1 1 1    0   17   19 o  135.710   2.3727  184.641   9.0950  184.641   9.0950  184.641   9.0950  135.710   3.3555  135.710   3.3555 -0.000000 0.000000 
1 1 1    0   17   20 o  165.880   2.5055  275.773   11.743  275.773   11.743  275.773   11.743  165.880   3.5432  165.880   3.5432 -0.000000 0.000000 
1 1 1    0   17   21 o  176.462   2.5768  312.066   12.849  312.066   12.849  312.066   12.849  176.462   3.6442  176.462   3.6442 -0.000000 0.000000 
1 1 1    0   17   22 o   21.702   4.5444   5.8030   2.4228   5.8030   2.4228   5.8030   2.4228   21.702   6.4268   21.702   6.4268 -0.000000 0.000000 
1 1 1    0   17   23 o   57.672   2.7262   33.740   4.4065   33.740   4.4065   33.740   4.4065   57.672   3.8554   57.672   3.8554 -0.000000 0.000000 
1 1 1    0   17   24 o   15.193   5.1208   3.4128   2.4977   3.4128   2.4977   3.4128   2.4977   15.193   7.2420   15.193   7.2420 -0.000000 0.000000 
1 1 1    0   17   25 o   65.436   2.4383   43.217   4.4864   43.217   4.4864   43.217   4.4864   65.436   3.4483   65.436   3.4483 -0.000000 0.000000 
1 1 1    0   17   26 o   45.585   2.7155   21.246   3.4532   21.246   3.4532   21.246   3.4532   45.585   3.8402   45.585   3.8402 -0.000000 0.000000 
1 1 1    0   17   27 o   63.518   2.7639   40.865   4.9267   40.865   4.9267   40.865   4.9267   63.518   3.9088   63.518   3.9088 -0.000000 0.000000 
1 1 1    0   17   28 o   48.566   2.7161   24.070   3.6852   24.070   3.6852   24.070   3.6852   48.566   3.8411   48.566   3.8411 -0.000000 0.000000 
1 1 1    0   17   29 o   84.884   2.3211   72.483   5.5546   72.483   5.5546   72.483   5.5546   84.884   3.2825   84.884   3.2825 -0.000000 0.000000 
1 1 1    0   17   30 o   98.436   2.2231   97.356   6.1757   97.356   6.1757   97.356   6.1757   98.436   3.1440   98.436   3.1440 -0.000000 0.000000 
1 1 1    0   17   31 o  112.288   2.2924  126.669   7.2673  126.669   7.2673  126.669   7.2673  112.288   3.2420  112.288   3.2420 -0.000000 0.000000 
1 1 1    0   17   32 o  236.191   3.0180  560.955   20.147  560.955   20.147  560.955   20.147  236.191   4.2680  236.191   4.2680 -0.000000 0.000000 
1 1 1    0   17   33 o   44.026   4.1075   20.559   4.9742   20.559   4.9742   20.559   4.9742   44.026   5.8089   44.026   5.8089 -0.000000 0.000000 
1 1 1    0   17   35 o   70.037   3.8758   50.473   7.5853   50.473   7.5853   50.473   7.5853   70.037   5.4812   70.037   5.4812 -0.000000 0.000000 
1 1 1    0   17   36 o   11.846   5.1536   1.3190   3.2744   1.3190   3.2744   1.3190   3.2744   11.846   7.2882   11.846   7.2882 -0.000000 0.000000 
1 1 1    0   17   37 o   34.473   4.7721   13.323   4.1515   13.323   4.1515   13.323   4.1515   34.473   6.7487   34.473   6.7487 -0.000000 0.000000 
1 1 1    0   17   38 o   61.799   3.3508   39.297   5.7889   39.297   5.7889   39.297   5.7889   61.799   4.7388   61.799   4.7388 -0.000000 0.000000 
1 1 1    0   17   39 o   18.073   5.8278   4.9167   3.2129   4.9167   3.2129   4.9167   3.2129   18.073   8.2418   18.073   8.2418 -0.000000 0.000000 
1 1 1    0   17   40 o   32.599   9.2109   15.914   8.1933   15.914   8.1933   15.914   8.1933   32.599   13.026   32.599   13.026 -0.000000 0.000000 
1 1 1    0   17   41 o   14.540   5.9134   3.0188   3.8218   3.0188   3.8218   3.0188   3.8218   14.540   8.3628   14.540   8.3628 -0.000000 0.000000 
1 1 1    0   17   42 o   40.757   4.7915   18.299   5.1227   18.299   5.1227   18.299   5.1227   40.757   6.7762   40.757   6.7762 -0.000000 0.000000 
1 1 1    0   17   43 o   11.986   5.5105   0.4304   4.3464   0.4304   4.3464   0.4304   4.3464   11.986   7.7930   11.986   7.7930 -0.000000 0.000000 
1 1 1    0   17   44 o   13.232   5.7387   2.0215   4.0359   2.0215   4.0359   2.0215   4.0359   13.232   8.1157   13.232   8.1157 -0.000000 0.000000 
1 1 1    0   17   45 o   12.657   5.3021   2.1847   3.2178   2.1847   3.2178   2.1847   3.2178   12.657   7.4982   12.657   7.4982 -0.000000 0.000000 
1 1 1    0   17   46 o   22.349   6.5718   7.6428   4.1215   7.6428   4.1215   7.6428   4.1215   22.349   9.2939   22.349   9.2939 -0.000000 0.000000 
1 1 1    0   17   49 f   27.218   10.245   16.417   10.564   16.417   10.564   16.417   10.564   27.218   14.489   27.218   14.489 -0.000000 0.000000 
1 1 1    0   17   50 o   17.963   8.5228   3.9255   11.752   3.9255   11.752   3.9255   11.752   17.963   12.053   17.963   12.053 -0.000000 0.000000 
1 1 1    0   17   51 o   13.295   5.9384   2.3543   4.6469   2.3543   4.6469   2.3543   4.6469   13.295   8.3981   13.295   8.3981 -0.000000 0.000000 
1 1 1    0   17   52 o   62.607   3.8550   43.194   6.7277   43.194   6.7277   43.194   6.7277   62.607   5.4518   62.607   5.4518 -0.000000 0.000000 
1 1 1    0   18    0 o  315.421   4.4332  996.451   39.516  996.451   39.516  996.451   39.516  315.421   6.2695  315.421   6.2695 -0.000000 0.000000 
1 1 1    0   18    1 o  172.054   2.2803  296.397   11.088  296.397   11.088  296.397   11.088  172.054   3.2248  172.054   3.2248 -0.000000 0.000000 
1 1 1    0   18    2 o  246.039   2.6714  605.946   18.581  605.946   18.581  605.946   18.581  246.039   3.7780  246.039   3.7780 -0.000000 0.000000 
1 1 1    0   18    3 o  158.632   2.2097  251.983   9.9057  251.983   9.9057  251.983   9.9057  158.632   3.1249  158.632   3.1249 -0.000000 0.000000 
1 1 1    0   18    4 o   13.019   5.2310   2.2531   2.9498   2.2531   2.9498   2.2531   2.9498   13.019   7.3978   13.019   7.3978 -0.000000 0.000000 
1 1 1    0   18    5 o   46.878   2.7731   22.442   3.6271   22.442   3.6271   22.442   3.6271   46.878   3.9217   46.878   3.9217 -0.000000 0.000000 
1 1 1    0   18    6 o  189.031   2.3366  357.760   12.484  357.760   12.484  357.760   12.484  189.031   3.3045  189.031   3.3045 -0.000000 0.000000 
1 1 1    0   18    7 o  116.823   2.0860  136.772   6.8829  136.772   6.8829  136.772   6.8829  116.823   2.9500  116.823   2.9500 -0.000000 0.000000 
1 1 1    0   18    8 o   18.653   5.6155   4.9506   2.9938   4.9506   2.9938   4.9506   2.9938   18.653   7.9415   18.653   7.9415 -0.000000 0.000000 
1 1 1    0   18    9 o  161.861   4.5590  263.569   20.800  263.569   20.800  263.569   20.800  161.861   6.4474  161.861   6.4474 -0.000000 0.000000 
1 1 1    0   18   10 o   30.419   4.5186   10.391   3.4231   10.391   3.4231   10.391   3.4231   30.419   6.3903   30.419   6.3903 -0.000000 0.000000 
1 1 1    0   18   11 o  192.074   2.6177  369.520   14.209  369.520   14.209  369.520   14.209  192.074   3.7019  192.074   3.7019 -0.000000 0.000000 
1 1 1    0   18   12 o  350.501   4.7201  1232.24   46.756  1232.24   46.756  1232.24   46.756  350.501   6.6753  350.501   6.6753 -0.000000 0.000000 
1 1 1    0   18   13 o   14.319   4.8286   3.0267   2.2211   3.0267   2.2211   3.0267   2.2211   14.319   6.8287   14.319   6.8287 -0.000000 0.000000 
1 1 1    0   18   14 o  106.856   2.7469  114.724   8.2780  114.724   8.2780  114.724   8.2780  106.856   3.8846  106.856   3.8846 -0.000000 0.000000 
1 1 1    0   18   15 o   91.436   2.2635   83.957   5.8381   83.957   5.8381   83.957   5.8381   91.436   3.2011   91.436   3.2011 -0.000000 0.000000 
1 1 1    0   18   16 o  324.818   3.7011  1057.46   33.984  1057.46   33.984  1057.46   33.984  324.818   5.2342  324.818   5.2342 -0.000000 0.000000 
1 1 1    0   18   17 o  212.621   2.8190  452.977   16.940  452.977   16.940  452.977   16.940  212.621   3.9867  212.621   3.9867 -0.000000 0.000000 
1 1 1    0   18   18 o  175.464   2.5920  308.549   12.851  308.549   12.851  308.549   12.851  175.464   3.6656  175.464   3.6656 -0.000000 0.000000 
1 1 1    0   18   19 f  155.808   2.5047  243.347   11.025  243.347   11.025  243.347   11.025  155.808   3.5421  155.808   3.5421 -0.000000 0.000000 
1 1 1    0   18   20 o  221.925   2.9835  493.634   18.712  493.634   18.712  493.634   18.712  221.925   4.2193  221.925   4.2193 -0.000000 0.000000 
1 1 1    0   18   21 o   39.423   2.8937   16.056   3.1645   16.056   3.1645   16.056   3.1645   39.423   4.0924   39.423   4.0924 -0.000000 0.000000 
1 1 1    0   18   22 o   67.272   2.4117   45.641   4.5638   45.641   4.5638   45.641   4.5638   67.272   3.4107   67.272   3.4107 -0.000000 0.000000 
1 1 1    0   18   23 o  239.992   3.1162  577.428   21.136  577.428   21.136  577.428   21.136  239.992   4.4069  239.992   4.4069 -0.000000 0.000000 
1 1 1    0   18   24 o   9.2740   4.1187   0.5284   2.1982   0.5284   2.1982   0.5284   2.1982   9.2740   5.8247   9.2740   5.8247 -0.000000 0.000000 
1 1 1    0   18   25 o   13.483   4.9199   2.6848   2.3812   2.6848   2.3812   2.6848   2.3812   13.483   6.9578   13.483   6.9578 -0.000000 0.000000 
1 1 1    0   18   26 o   72.531   2.3534   52.997   4.8063   52.997   4.8063   52.997   4.8063   72.531   3.3283   72.531   3.3283 -0.000000 0.000000 
1 1 1    0   18   27 o  246.909   3.1148  611.694   21.737  611.694   21.737  611.694   21.737  246.909   4.4050  246.909   4.4050 -0.000000 0.000000 
1 1 1    0   18   28 o  307.220   4.3191  949.734   37.498  949.734   37.498  949.734   37.498  307.220   6.1081  307.220   6.1081 -0.000000 0.000000 
1 1 1    0   18   29 o   23.927   4.9734   7.0590   2.9211   7.0590   2.9211   7.0590   2.9211   23.927   7.0335   23.927   7.0335 -0.000000 0.000000 
1 1 1    0   18   30 f  122.762   2.8150  151.645   9.7519  151.645   9.7519  151.645   9.7519  122.762   3.9811  122.762   3.9811 -0.000000 0.000000 
1 1 1    0   18   31 o  137.452   2.8774  190.156   11.165  190.156   11.165  190.156   11.165  137.452   4.0692  137.452   4.0692 -0.000000 0.000000 
1 1 1    0   18   32 o   50.288   2.9068   25.910   4.0808   25.910   4.0808   25.910   4.0808   50.288   4.1108   50.288   4.1108 -0.000000 0.000000 
1 1 1    0   18   33 o   5.5688   2.8328  -2.6339   1.9244  -2.6339   1.9244  -2.6339   1.9244   5.5688   4.0062   5.5688   4.0062 -0.000000 0.000000 
1 1 1    0   18   34 o   7.5272   3.5661  -0.5811   2.0434  -0.5811   2.0434  -0.5811   2.0434   7.5272   5.0432   7.5272   5.0432 -0.000000 0.000000 
1 1 1    0   18   36 o   26.084   6.4111   9.0854   4.2636   9.0854   4.2636   9.0854   4.2636   26.084   9.0666   26.084   9.0666 -0.000000 0.000000 
1 1 1    0   18   37 o   94.716   3.9976   92.029   10.630   92.029   10.630   92.029   10.630   94.716   5.6534   94.716   5.6534 -0.000000 0.000000 
1 1 1    0   18   38 o   55.731   3.3357   32.124   5.1856   32.124   5.1856   32.124   5.1856   55.731   4.7174   55.731   4.7174 -0.000000 0.000000 
1 1 1    0   18   39 o   79.371   5.2018   66.807   11.490   66.807   11.490   66.807   11.490   79.371   7.3565   79.371   7.3565 -0.000000 0.000000 
1 1 1    0   18   40 o   44.550   3.8386   21.121   4.7180   21.121   4.7180   21.121   4.7180   44.550   5.4286   44.550   5.4286 -0.000000 0.000000 
1 1 1    0   18   41 o   24.542   6.2455   8.3084   3.9584   8.3084   3.9584   8.3084   3.9584   24.542   8.8325   24.542   8.8325 -0.000000 0.000000 
1 1 1    0   18   42 o   13.696   5.6670   2.5981   3.6031   2.5981   3.6031   2.5981   3.6031   13.696   8.0144   13.696   8.0144 -0.000000 0.000000 
1 1 1    0   18   43 o   14.982   6.1223   3.3347   4.1219   3.3347   4.1219   3.3347   4.1219   14.982   8.6583   14.982   8.6583 -0.000000 0.000000 
1 1 1    0   18   44 o   49.182   4.0302   26.080   5.4784   26.080   5.4784   26.080   5.4784   49.182   5.6996   49.182   5.6996 -0.000000 0.000000 
1 1 1    0   18   45 o   27.671   6.2554   10.295   4.3012   10.295   4.3012   10.295   4.3012   27.671   8.8465   27.671   8.8465 -0.000000 0.000000 
1 1 1    0   18   46 f   8.0926   4.0669  -3.6194   3.6437  -3.6194   3.6437  -3.6194   3.6437   8.0926   5.7515   8.0926   5.7515 -0.000000 0.000000 
1 1 1    0   18   47 o   57.086   6.7114   39.151   10.050   39.151   10.050   39.151   10.050   57.086   9.4913   57.086   9.4913 -0.000000 0.000000 
1 1 1    0   18   48 o   23.289   9.9427   11.837   11.706   11.837   11.706   11.837   11.706   23.289   14.061   23.289   14.061 -0.000000 0.000000 
1 1 1    0   18   49 o   21.407   9.2745   10.319   10.520   10.319   10.520   10.319   10.520   21.407   13.116   21.407   13.116 -0.000000 0.000000 
1 1 1    0   18   50 o   37.986   10.810   27.364   11.260   27.364   11.260   27.364   11.260   37.986   15.287   37.986   15.287 -0.000000 0.000000 
1 1 1    0   18   51 o   35.123   6.9334   17.259   5.9532   17.259   5.9532   17.259   5.9532   35.123   9.8053   35.123   9.8053 -0.000000 0.000000 
1 1 1    0   18   52 o   40.530   5.1990   20.057   5.4073   20.057   5.4073   20.057   5.4073   40.530   7.3524   40.530   7.3524 -0.000000 0.000000 
1 1 1    0   19    1 o  251.628   2.7129  633.877   19.298  633.877   19.298  633.877   19.298  251.628   3.8367  251.628   3.8367 -0.000000 0.000000 
1 1 1    0   19    2 o  279.514   2.8780  782.159   22.742  782.159   22.742  782.159   22.742  279.514   4.0701  279.514   4.0701 -0.000000 0.000000 
1 1 1    0   19    3 o   41.088   2.9407   17.405   3.3542   17.405   3.3542   17.405   3.3542   41.088   4.1588   41.088   4.1588 -0.000000 0.000000 
1 1 1    0   19    4 o  111.864   2.0517  125.419   6.4820  125.419   6.4820  125.419   6.4820  111.864   2.9016  111.864   2.9016 -0.000000 0.000000 
1 1 1    0   19    5 o  291.928   2.9580  853.205   24.413  853.205   24.413  853.205   24.413  291.928   4.1833  291.928   4.1833 -0.000000 0.000000 
1 1 1    0   19    6 o  384.383   3.6047  1479.47   39.175  1479.47   39.175  1479.47   39.175  384.383   5.0978  384.383   5.0978 -0.000000 0.000000 
1 1 1    0   19    7 f  291.279   2.9216  849.405   24.059  849.405   24.059  849.405   24.059  291.279   4.1317  291.279   4.1317 -0.000000 0.000000 
1 1 1    0   19    8 o   97.658   2.9051   95.930   7.9936   95.930   7.9936   95.930   7.9936   97.658   4.1084   97.658   4.1084 -0.000000 0.000000 
1 1 1    0   19    9 o  369.953   4.9677  1372.73   51.939  1372.73   51.939  1372.73   51.939  369.953   7.0254  369.953   7.0254 -0.000000 0.000000 
1 1 1    0   19   10 o  103.650   2.7857  107.971   8.1411  107.971   8.1411  107.971   8.1411  103.650   3.9396  103.650   3.9396 -0.000000 0.000000 
1 1 1    0   19   11 o  361.674   4.7740  1312.39   48.799  1312.39   48.799  1312.39   48.799  361.674   6.7515  361.674   6.7515 -0.000000 0.000000 
1 1 1    0   19   12 o  149.651   2.9605  224.684   12.509  224.684   12.509  224.684   12.509  149.651   4.1867  149.651   4.1867 -0.000000 0.000000 
1 1 1    0   19   13 o   78.578   2.2911   62.093   5.0733   62.093   5.0733   62.093   5.0733   78.578   3.2401   78.578   3.2401 -0.000000 0.000000 
1 1 1    0   19   14 o   19.318   4.7127   4.8668   2.3149   4.8668   2.3149   4.8668   2.3149   19.318   6.6647   19.318   6.6647 -0.000000 0.000000 
1 1 1    0   19   15 f  139.455   2.3959  194.945   9.4380  194.945   9.4380  194.945   9.4380  139.455   3.3883  139.455   3.3883 -0.000000 0.000000 
1 1 1    0   19   16 o  233.860   2.9831  548.037   19.718  548.037   19.718  548.037   19.718  233.860   4.2188  233.860   4.2188 -0.000000 0.000000 
1 1 1    0   19   17 o  138.100   2.2553  191.149   8.7990  191.149   8.7990  191.149   8.7990  138.100   3.1895  138.100   3.1895 -0.000000 0.000000 
1 1 1    0   19   18 o  209.156   2.7923  438.397   16.506  438.397   16.506  438.397   16.506  209.156   3.9489  209.156   3.9489 -0.000000 0.000000 
1 1 1    0   19   19 o   20.960   5.0986   5.7266   2.7145   5.7266   2.7145   5.7266   2.7145   20.960   7.2105   20.960   7.2105 -0.000000 0.000000 
1 1 1    0   19   20 o  129.771   2.4136  168.889   8.8456  168.889   8.8456  168.889   8.8456  129.771   3.4134  129.771   3.4134 -0.000000 0.000000 
1 1 1    0   19   21 o   10.388   4.4980   0.9872   2.4713   0.9872   2.4713   0.9872   2.4713   10.388   6.3611   10.388   6.3611 -0.000000 0.000000 
1 1 1    0   19   22 o  130.683   2.3868  171.276   8.8091  171.276   8.8091  171.276   8.8091  130.683   3.3754  130.683   3.3754 -0.000000 0.000000 
1 1 1    0   19   23 o   37.539   3.0129   14.651   3.1282   14.651   3.1282   14.651   3.1282   37.539   4.2609   37.539   4.2609 -0.000000 0.000000 
1 1 1    0   19   24 o   82.285   2.3894   68.119   5.5407   68.119   5.5407   68.119   5.5407   82.285   3.3791   82.285   3.3791 -0.000000 0.000000 
1 1 1    0   19   25 o  232.283   3.0142  541.049   19.788  541.049   19.788  541.049   19.788  232.283   4.2627  232.283   4.2627 -0.000000 0.000000 
1 1 1    0   19   26 o   67.207   2.4499   45.593   4.6309   45.593   4.6309   45.593   4.6309   67.207   3.4647   67.207   3.4647 -0.000000 0.000000 
1 1 1    0   19   27 o  118.194   2.4069  140.261   8.0314  140.261   8.0314  140.261   8.0314  118.194   3.4038  118.194   3.4038 -0.000000 0.000000 
1 1 1    0   19   28 o  193.208   3.3079  375.202   18.053  375.202   18.053  375.202   18.053  193.208   4.6780  193.208   4.6780 -0.000000 0.000000 
1 1 1    0   19   29 o  175.333   2.5910  308.603   12.837  308.603   12.837  308.603   12.837  175.333   3.6642  175.333   3.6642 -0.000000 0.000000 
1 1 1    0   19   30 o  100.166   2.2919  100.879   6.4782  100.879   6.4782  100.879   6.4782  100.166   3.2412  100.166   3.2412 -0.000000 0.000000 
1 1 1    0   19   31 o   36.583   3.3098   14.106   3.3344   14.106   3.3344   14.106   3.3344   36.583   4.6807   36.583   4.6807 -0.000000 0.000000 
1 1 1    0   19   32 o  169.337   3.0843  288.969   14.751  288.969   14.751  288.969   14.751  169.337   4.3619  169.337   4.3619 -0.000000 0.000000 
1 1 1    0   19   33 o   34.210   3.0471   12.326   2.8723   12.326   2.8723   12.326   2.8723   34.210   4.3092   34.210   4.3092 -0.000000 0.000000 
1 1 1    0   19   34 o  116.783   2.3872  137.312   7.8707  137.312   7.8707  137.312   7.8707  116.783   3.3760  116.783   3.3760 -0.000000 0.000000 
1 1 1    0   19   35 o   29.973   3.4235   9.6059   2.7129   9.6059   2.7129   9.6059   2.7129   29.973   4.8415   29.973   4.8415 -0.000000 0.000000 
1 1 1    0   19   36 o   30.170   5.9236   11.189   4.3673   11.189   4.3673   11.189   4.3673   30.170   8.3772   30.170   8.3772 -0.000000 0.000000 
1 1 1    0   19   37 o   25.251   6.2235   8.5571   4.0105   8.5571   4.0105   8.5571   4.0105   25.251   8.8013   25.251   8.8013 -0.000000 0.000000 
1 1 1    0   19   38 o   41.753   8.4851   22.415   8.6795   22.415   8.6795   22.415   8.6795   41.753   12.000   41.753   12.000 -0.000000 0.000000 
1 1 1    0   19   39 f   85.176   3.1189   74.121   7.4712   74.121   7.4712   74.121   7.4712   85.176   4.4108   85.176   4.4108 -0.000000 0.000000 
1 1 1    0   19   40 o   9.4621   4.5187  -1.0987   3.4017  -1.0987   3.4017  -1.0987   3.4017   9.4621   6.3904   9.4621   6.3904 -0.000000 0.000000 
1 1 1    0   19   41 o   61.907   3.4170   39.804   5.9114   39.804   5.9114   39.804   5.9114   61.907   4.8324   61.907   4.8324 -0.000000 0.000000 
1 1 1    0   19   42 o   69.028   3.3888   49.490   6.5518   49.490   6.5518   49.490   6.5518   69.028   4.7924   69.028   4.7924 -0.000000 0.000000 
1 1 1    0   19   43 o   17.220   6.1725   4.7725   3.7098   4.7725   3.7098   4.7725   3.7098   17.220   8.7292   17.220   8.7292 -0.000000 0.000000 
1 1 1    0   19   44 o   31.382   6.2277   12.670   4.7795   12.670   4.7795   12.670   4.7795   31.382   8.8073   31.382   8.8073 -0.000000 0.000000 
1 1 1    0   19   45 o   39.195   6.6992   19.281   6.4324   19.281   6.4324   19.281   6.4324   39.195   9.4741   39.195   9.4741 -0.000000 0.000000 
1 1 1    0   19   46 o   44.990   4.3133   21.937   5.4105   21.937   5.4105   21.937   5.4105   44.990   6.0999   44.990   6.0999 -0.000000 0.000000 
1 1 1    0   19   47 o   10.109   5.2816 -18.4662   9.2323 -18.4662   9.2323 -18.4662   9.2323   10.109   7.4693   10.109   7.4693 -0.000000 0.000000 
1 1 1    0   19   48 o   23.036   9.8886   12.088   11.721   12.088   11.721   12.088   11.721   23.036   13.985   23.036   13.985 -0.000000 0.000000 
1 1 1    0   19   49 o   33.423   10.762   23.026   10.955   23.026   10.955   23.026   10.955   33.423   15.220   33.423   15.220 -0.000000 0.000000 
1 1 1    0   19   50 o   15.527   7.6528  -0.6806   11.553  -0.6806   11.553  -0.6806   11.553   15.527   10.823   15.527   10.823 -0.000000 0.000000 
1 1 1    0   19   51 o   15.949   6.7744   4.6547   5.3741   4.6547   5.3741   4.6547   5.3741   15.949   9.5804   15.949   9.5804 -0.000000 0.000000 
1 1 1    0   20    0 o  114.934   2.9805  132.667   9.6606  132.667   9.6606  132.667   9.6606  114.934   4.2151  114.934   4.2151 -0.000000 0.000000 
1 1 1    0   20    1 f  187.413   2.3455  351.688   12.424  351.688   12.424  351.688   12.424  187.413   3.3170  187.413   3.3170 -0.000000 0.000000 
1 1 1    0   20    2 o  179.123   2.2965  321.276   11.627  321.276   11.627  321.276   11.627  179.123   3.2478  179.123   3.2478 -0.000000 0.000000 
1 1 1    0   20    3 o   99.150   2.0865   98.596   5.8399   98.596   5.8399   98.596   5.8399   99.150   2.9507   99.150   2.9507 -0.000000 0.000000 
1 1 1    0   20    4 o  147.342   2.1559  217.443   8.9762  217.443   8.9762  217.443   8.9762  147.342   3.0490  147.342   3.0490 -0.000000 0.000000 
1 1 1    0   20    5 o  441.897   4.0511  1956.04   50.614  1956.04   50.614  1956.04   50.614  441.897   5.7291  441.897   5.7291 -0.000000 0.000000 
1 1 1    0   20    6 o   26.472   4.2753   8.0180   2.7846   8.0180   2.7846   8.0180   2.7846   26.472   6.0462   26.472   6.0462 -0.000000 0.000000 
1 1 1    0   20    7 o   18.426   6.5072   5.0380   4.0946   5.0380   4.0946   5.0380   4.0946   18.426   9.2025   18.426   9.2025 -0.000000 0.000000 
1 1 1    0   20    9 o   11.420   5.0941   0.7063   3.4081   0.7063   3.4081   0.7063   3.4081   11.420   7.2041   11.420   7.2041 -0.000000 0.000000 
1 1 1    0   20   10 o  183.325   3.2455  337.081   16.805  337.081   16.805  337.081   16.805  183.325   4.5898  183.325   4.5898 -0.000000 0.000000 
1 1 1    0   20   11 o   37.477   2.9599   14.577   3.0697   14.577   3.0697   14.577   3.0697   37.477   4.1859   37.477   4.1859 -0.000000 0.000000 
1 1 1    0   20   12 o  168.966   2.5666  286.090   12.254  286.090   12.254  286.090   12.254  168.966   3.6298  168.966   3.6298 -0.000000 0.000000 
1 1 1    0   20   13 o   85.428   2.2754   73.332   5.4811   73.332   5.4811   73.332   5.4811   85.428   3.2179   85.428   3.2179 -0.000000 0.000000 
1 1 1    0   20   14 o  408.234   4.2899  1671.29   49.510  1671.29   49.510  1671.29   49.510  408.234   6.0669  408.234   6.0669 -0.000000 0.000000 
1 1 1    0   20   15 o   86.585   2.1499   75.291   5.2509   75.291   5.2509   75.291   5.2509   86.585   3.0404   86.585   3.0404 -0.000000 0.000000 
1 1 1    0   20   16 o   74.569   2.7878   56.129   5.8452   56.129   5.8452   56.129   5.8452   74.569   3.9426   74.569   3.9426 -0.000000 0.000000 
1 1 1    0   20   17 o  132.913   2.3815  177.135   8.9402  177.135   8.9402  177.135   8.9402  132.913   3.3680  132.913   3.3680 -0.000000 0.000000 
1 1 1    0   20   18 o  430.007   4.6851  1855.86   56.952  1855.86   56.952  1855.86   56.952  430.007   6.6258  430.007   6.6258 -0.000000 0.000000 
1 1 1    0   20   19 o   65.669   2.4968   43.535   4.6093   43.535   4.6093   43.535   4.6093   65.669   3.5310   65.669   3.5310 -0.000000 0.000000 
1 1 1    0   20   20 f  176.118   2.6339  310.914   13.108  310.914   13.108  310.914   13.108  176.118   3.7249  176.118   3.7249 -0.000000 0.000000 
1 1 1    0   20   21 o  172.927   2.6146  299.774   12.775  299.774   12.775  299.774   12.775  172.927   3.6976  172.927   3.6976 -0.000000 0.000000 
1 1 1    0   20   22 o   7.7252   3.7369  -1.2733   2.4426  -1.2733   2.4426  -1.2733   2.4426   7.7252   5.2848   7.7252   5.2848 -0.000000 0.000000 
1 1 1    0   20   23 o   98.494   2.2936   97.416   6.3745   97.416   6.3745   97.416   6.3745   98.494   3.2437   98.494   3.2437 -0.000000 0.000000 
1 1 1    0   20   24 o  189.854   2.6808  361.377   14.382  361.377   14.382  361.377   14.382  189.854   3.7912  189.854   3.7912 -0.000000 0.000000 
1 1 1    0   20   25 o   65.366   2.4810   43.158   4.5591   43.158   4.5591   43.158   4.5591   65.366   3.5087   65.366   3.5087 -0.000000 0.000000 
1 1 1    0   20   26 o   59.869   2.5533   36.293   4.2910   36.293   4.2910   36.293   4.2910   59.869   3.6109   59.869   3.6109 -0.000000 0.000000 
1 1 1    0   20   27 o  127.725   2.3445  163.734   8.4572  163.734   8.4572  163.734   8.4572  127.725   3.3157  127.725   3.3157 -0.000000 0.000000 
1 1 1    0   20   28 f   74.779   2.6441   56.482   5.5627   56.482   5.5627   56.482   5.5627   74.779   3.7393   74.779   3.7393 -0.000000 0.000000 
1 1 1    0   20   29 o  115.351   2.7354  133.930   8.9026  133.930   8.9026  133.930   8.9026  115.351   3.8685  115.351   3.8685 -0.000000 0.000000 
1 1 1    0   20   30 o   13.286   4.9437   2.6127   2.4378   2.6127   2.4378   2.6127   2.4378   13.286   6.9915   13.286   6.9915 -0.000000 0.000000 
1 1 1    0   20   31 o   39.077   2.8607   15.827   3.1011   15.827   3.1011   15.827   3.1011   39.077   4.0456   39.077   4.0456 -0.000000 0.000000 
1 1 1    0   20   32 o   50.638   2.5856   26.157   3.6646   26.157   3.6646   26.157   3.6646   50.638   3.6567   50.638   3.6567 -0.000000 0.000000 
1 1 1    0   20   33 o   94.039   2.2885   89.084   6.0713   89.084   6.0713   89.084   6.0713   94.039   3.2365   94.039   3.2365 -0.000000 0.000000 
1 1 1    0   20   34 o   90.209   2.3200   82.067   5.9022   82.067   5.9022   82.067   5.9022   90.209   3.2809   90.209   3.2809 -0.000000 0.000000 
1 1 1    0   20   35 o   27.783   5.5586   9.5175   3.7789   9.5175   3.7789   9.5175   3.7789   27.783   7.8610   27.783   7.8610 -0.000000 0.000000 
1 1 1    0   20   36 o   26.033   5.5701   8.5583   3.5710   8.5583   3.5710   8.5583   3.5710   26.033   7.8773   26.033   7.8773 -0.000000 0.000000 
1 1 1    0   20   37 o  113.228   3.1120  130.294   9.9336  130.294   9.9336  130.294   9.9336  113.228   4.4010  113.228   4.4010 -0.000000 0.000000 
1 1 1    0   20   38 o   12.934   6.3211  -3.8410   7.3398  -3.8410   7.3398  -3.8410   7.3398   12.934   8.9393   12.934   8.9393 -0.000000 0.000000 
1 1 1    0   20   39 o   76.382   3.2712   59.905   7.0134   59.905   7.0134   59.905   7.0134   76.382   4.6261   76.382   4.6261 -0.000000 0.000000 
1 1 1    0   20   40 o   14.191   5.8536   2.7833   3.8253   2.7833   3.8253   2.7833   3.8253   14.191   8.2782   14.191   8.2782 -0.000000 0.000000 
1 1 1    0   20   41 o   11.372   5.1624   0.6797   3.6430   0.6797   3.6430   0.6797   3.6430   11.372   7.3008   11.372   7.3008 -0.000000 0.000000 
1 1 1    0   20   42 o   60.892   3.5417   38.858   6.0197   38.858   6.0197   38.858   6.0197   60.892   5.0087   60.892   5.0087 -0.000000 0.000000 
1 1 1    0   20   43 o   63.810   4.5147   43.952   8.0000   43.952   8.0000   43.952   8.0000   63.810   6.3848   63.810   6.3848 -0.000000 0.000000 
1 1 1    0   20   44 o   57.044   4.9593   36.044   7.8023   36.044   7.8023   36.044   7.8023   57.044   7.0136   57.044   7.0136 -0.000000 0.000000 
1 1 1    0   20   45 o   23.621   7.0769   8.7924   4.7595   8.7924   4.7595   8.7924   4.7595   23.621   10.008   23.621   10.008 -0.000000 0.000000 
1 1 1    0   20   46 o   55.243   8.9822   41.414   12.202   41.414   12.202   41.414   12.202   55.243   12.703   55.243   12.703 -0.000000 0.000000 
1 1 1    0   20   47 o   27.565   10.359   16.348   10.786   16.348   10.786   16.348   10.786   27.565   14.650   27.565   14.650 -0.000000 0.000000 
1 1 1    0   20   48 o   18.853   8.8176   5.8452   11.734   5.8452   11.734   5.8452   11.734   18.853   12.470   18.853   12.470 -0.000000 0.000000 
1 1 1    0   20   49 o   14.663   7.2403  -2.6850   10.439  -2.6850   10.439  -2.6850   10.439   14.663   10.239   14.663   10.239 -0.000000 0.000000 
1 1 1    0   20   50 o   17.101   8.1187   4.1658   10.695   4.1658   10.695   4.1658   10.695   17.101   11.482   17.101   11.482 -0.000000 0.000000 
1 1 1    0   20   51 o   7.9981   4.0948  -5.7900   4.4039  -5.7900   4.4039  -5.7900   4.4039   7.9981   5.7909   7.9981   5.7909 -0.000000 0.000000 
1 1 1    0   21    1 f  210.212   2.4631  442.492   14.636  442.492   14.636  442.492   14.636  210.212   3.4834  210.212   3.4834 -0.000000 0.000000 
1 1 1    0   21    2 f   51.799   2.6329   27.262   3.8175   27.262   3.8175   27.262   3.8175   51.799   3.7235   51.799   3.7235 -0.000000 0.000000 
1 1 1    0   21    3 o  197.600   2.3870  391.009   13.332  391.009   13.332  391.009   13.332  197.600   3.3757  197.600   3.3757 -0.000000 0.000000 
1 1 1    0   21    4 o  404.201   3.7683  1636.89   43.064  1636.89   43.064  1636.89   43.064  404.201   5.3292  404.201   5.3292 -0.000000 0.000000 
1 1 1    0   21    5 o  164.885   2.5354  272.430   11.812  272.430   11.812  272.430   11.812  164.885   3.5856  164.885   3.5856 -0.000000 0.000000 
1 1 1    0   21    6 o  266.637   3.2115  712.321   24.204  712.321   24.204  712.321   24.204  266.637   4.5418  266.637   4.5418 -0.000000 0.000000 
1 1 1    0   21    7 o  318.742   4.4812  1019.30   40.364  1019.30   40.364  1019.30   40.364  318.742   6.3374  318.742   6.3374 -0.000000 0.000000 
1 1 1    0   21    8 o   53.591   4.0278   29.730   5.9831   29.730   5.9831   29.730   5.9831   53.591   5.6961   53.591   5.6961 -0.000000 0.000000 
1 1 1    0   21    9 o  272.319   3.2960  743.080   25.370  743.080   25.370  743.080   25.370  272.319   4.6613  272.319   4.6613 -0.000000 0.000000 
1 1 1    0   21   10 f  471.774   4.9884  2233.14   66.530  2233.14   66.530  2233.14   66.530  471.774   7.0546  471.774   7.0546 -0.000000 0.000000 
1 1 1    0   21   11 o  161.079   2.5571  260.046   11.637  260.046   11.637  260.046   11.637  161.079   3.6163  161.079   3.6163 -0.000000 0.000000 
1 1 1    0   21   12 o  118.487   2.3511  140.814   7.8656  140.814   7.8656  140.814   7.8656  118.487   3.3250  118.487   3.3250 -0.000000 0.000000 
1 1 1    0   21   13 o  100.691   2.3309  101.782   6.6227  101.782   6.6227  101.782   6.6227  100.691   3.2964  100.691   3.2964 -0.000000 0.000000 
1 1 1    0   21   14 o   49.701   2.5132   25.100   3.4967   25.100   3.4967   25.100   3.4967   49.701   3.5542   49.701   3.5542 -0.000000 0.000000 
1 1 1    0   21   15 f  132.251   2.3651  175.373   8.8344  175.373   8.8344  175.373   8.8344  132.251   3.3448  132.251   3.3448 -0.000000 0.000000 
1 1 1    0   21   16 o   62.250   2.4542   39.142   4.2929   39.142   4.2929   39.142   4.2929   62.250   3.4707   62.250   3.4707 -0.000000 0.000000 
1 1 1    0   21   17 o   75.051   2.3618   56.703   4.9921   56.703   4.9921   56.703   4.9921   75.051   3.3400   75.051   3.3400 -0.000000 0.000000 
1 1 1    0   21   18 o  163.614   2.5376  268.325   11.731  268.325   11.731  268.325   11.731  163.614   3.5888  163.614   3.5888 -0.000000 0.000000 
1 1 1    0   21   19 o   83.657   2.5114   70.430   5.9193   70.430   5.9193   70.430   5.9193   83.657   3.5517   83.657   3.5517 -0.000000 0.000000 
1 1 1    0   21   20 o  112.271   2.4101  126.514   7.6377  126.514   7.6377  126.514   7.6377  112.271   3.4084  112.271   3.4084 -0.000000 0.000000 
1 1 1    0   21   21 o  110.284   2.4105  122.094   7.5033  122.094   7.5033  122.094   7.5033  110.284   3.4090  110.284   3.4090 -0.000000 0.000000 
1 1 1    0   21   22 f   14.669   5.4005   3.1720   2.8850   3.1720   2.8850   3.1720   2.8850   14.669   7.6374   14.669   7.6374 -0.000000 0.000000 
1 1 1    0   21   23 o  165.917   2.5943  276.054   12.161  276.054   12.161  276.054   12.161  165.917   3.6689  165.917   3.6689 -0.000000 0.000000 
1 1 1    0   21   24 f  204.898   2.7602  421.069   15.983  421.069   15.983  421.069   15.983  204.898   3.9035  204.898   3.9035 -0.000000 0.000000 
1 1 1    0   21   25 o   33.005   5.8842   12.840   4.7443   12.840   4.7443   12.840   4.7443   33.005   8.3215   33.005   8.3215 -0.000000 0.000000 
1 1 1    0   21   26 o   6.9044   3.3572  -1.1869   2.0269  -1.1869   2.0269  -1.1869   2.0269   6.9044   4.7477   6.9044   4.7477 -0.000000 0.000000 
1 1 1    0   21   27 o  109.470   2.7395  120.616   8.4589  120.616   8.4589  120.616   8.4589  109.470   3.8742  109.470   3.8742 -0.000000 0.000000 
1 1 1    0   21   28 o  146.258   3.0165  215.273   12.455  215.273   12.455  215.273   12.455  146.258   4.2659  146.258   4.2659 -0.000000 0.000000 
1 1 1    0   21   29 o  142.966   2.9600  205.833   11.947  205.833   11.947  205.833   11.947  142.966   4.1860  142.966   4.1860 -0.000000 0.000000 
1 1 1    0   21   30 o  101.260   2.3039  103.169   6.5835  103.169   6.5835  103.169   6.5835  101.260   3.2582  101.260   3.2582 -0.000000 0.000000 
1 1 1    0   21   31 o   82.913   2.3483   69.329   5.4880   69.329   5.4880   69.329   5.4880   82.913   3.3210   82.913   3.3210 -0.000000 0.000000 
1 1 1    0   21   32 o   40.426   2.8979   16.937   3.2519   16.937   3.2519   16.937   3.2519   40.426   4.0982   40.426   4.0982 -0.000000 0.000000 
1 1 1    0   21   33 o   53.336   2.5681   28.993   3.8377   28.993   3.8377   28.993   3.8377   53.336   3.6318   53.336   3.6318 -0.000000 0.000000 
1 1 1    0   21   34 o   25.766   3.9851   7.5862   2.5404   7.5862   2.5404   7.5862   2.5404   25.766   5.6357   25.766   5.6357 -0.000000 0.000000 
1 1 1    0   21   35 o   20.203   4.7957   5.3284   2.4399   5.3284   2.4399   5.3284   2.4399   20.203   6.7822   20.203   6.7822 -0.000000 0.000000 
1 1 1    0   21   36 o   56.588   3.4712   33.185   5.4760   33.185   5.4760   33.185   5.4760   56.588   4.9090   56.588   4.9090 -0.000000 0.000000 
1 1 1    0   21   37 o   51.250   7.3724   30.729   9.4637   30.729   9.4637   30.729   9.4637   51.250   10.426   51.250   10.426 -0.000000 0.000000 
1 1 1    0   21   38 o   93.035   3.1222   88.329   8.1762   88.329   8.1762   88.329   8.1762   93.035   4.4154   93.035   4.4154 -0.000000 0.000000 
1 1 1    0   21   39 o   14.525   5.9782   2.9471   3.9759   2.9471   3.9759   2.9471   3.9759   14.525   8.4545   14.525   8.4545 -0.000000 0.000000 
1 1 1    0   21   40 o   42.971   4.4966   19.890   5.2406   19.890   5.2406   19.890   5.2406   42.971   6.3592   42.971   6.3592 -0.000000 0.000000 
1 1 1    0   21   41 o   11.365   5.2525   0.2102   4.0105   0.2102   4.0105   0.2102   4.0105   11.365   7.4282   11.365   7.4282 -0.000000 0.000000 
1 1 1    0   21   42 o   13.614   5.9004   2.1865   4.2610   2.1865   4.2610   2.1865   4.2610   13.614   8.3445   13.614   8.3445 -0.000000 0.000000 
1 1 1    0   21   43 o   29.210   7.9678   12.932   6.2136   12.932   6.2136   12.932   6.2136   29.210   11.268   29.210   11.268 -0.000000 0.000000 
1 1 1    0   21   44 o   76.792   3.4502   61.692   7.4317   61.692   7.4317   61.692   7.4317   76.792   4.8794   76.792   4.8794 -0.000000 0.000000 
1 1 1    0   21   45 o   16.900   7.9577   1.8101   9.8148   1.8101   9.8148   1.8101   9.8148   16.900   11.254   16.900   11.254 -0.000000 0.000000 
1 1 1    0   21   46 o   69.705   6.9141   57.870   13.291   57.870   13.291   57.870   13.291   69.705   9.7781   69.705   9.7781 -0.000000 0.000000 
1 1 1    0   21   47 o   19.135   8.6472   6.4209   10.110   6.4209   10.110   6.4209   10.110   19.135   12.229   19.135   12.229 -0.000000 0.000000 
1 1 1    0   21   48 o   51.740   9.7907   40.449   12.354   40.449   12.354   40.449   12.354   51.740   13.846   51.740   13.846 -0.000000 0.000000 
1 1 1    0   21   49 o   22.383   8.9615   11.642   8.6220   11.642   8.6220   11.642   8.6220   22.383   12.673   22.383   12.673 -0.000000 0.000000 
1 1 1    0   21   50 o   45.519   9.3078   32.552   10.385   32.552   10.385   32.552   10.385   45.519   13.163   45.519   13.163 -0.000000 0.000000 
1 1 1    0   22    0 o  236.747   3.7348  561.738   24.982  561.738   24.982  561.738   24.982  236.747   5.2819  236.747   5.2819 -0.000000 0.000000 
1 1 1    0   22    1 o  201.792   2.7988  408.002   15.961  408.002   15.961  408.002   15.961  201.792   3.9582  201.792   3.9582 -0.000000 0.000000 
1 1 1    0   22    2 o  323.440   3.6950  1048.45   33.783  1048.45   33.783  1048.45   33.783  323.440   5.2255  323.440   5.2255 -0.000000 0.000000 
1 1 1    0   22    3 o  170.799   3.2264  292.666   15.562  292.666   15.562  292.666   15.562  170.799   4.5628  170.799   4.5628 -0.000000 0.000000 
1 1 1    0   22    4 o  205.707   2.8022  423.975   16.291  423.975   16.291  423.975   16.291  205.707   3.9629  205.707   3.9629 -0.000000 0.000000 
1 1 1    0   22    5 o   80.519   2.4332   65.229   5.5195   65.229   5.5195   65.229   5.5195   80.519   3.4410   80.519   3.4410 -0.000000 0.000000 
1 1 1    0   22    6 o  201.968   2.8272  408.737   16.136  408.737   16.136  408.737   16.136  201.968   3.9983  201.968   3.9983 -0.000000 0.000000 
1 1 1    0   22    7 o  122.748   4.3293  152.093   14.951  152.093   14.951  152.093   14.951  122.748   6.1225  122.748   6.1225 -0.000000 0.000000 
1 1 1    0   22    8 o  175.859   2.6102  309.905   12.971  309.905   12.971  309.905   12.971  175.859   3.6914  175.859   3.6914 -0.000000 0.000000 
1 1 1    0   22    9 o  329.075   3.6841  1085.41   34.271  1085.41   34.271  1085.41   34.271  329.075   5.2100  329.075   5.2100 -0.000000 0.000000 
1 1 1    0   22   10 o  133.871   2.4094  179.688   9.1098  179.688   9.1098  179.688   9.1098  133.871   3.4074  133.871   3.4074 -0.000000 0.000000 
1 1 1    0   22   11 o   90.486   2.1906   82.215   5.5922   82.215   5.5922   82.215   5.5922   90.486   3.0980   90.486   3.0980 -0.000000 0.000000 
1 1 1    0   22   12 o   59.459   2.5802   35.783   4.3055   35.783   4.3055   35.783   4.3055   59.459   3.6490   59.459   3.6490 -0.000000 0.000000 
1 1 1    0   22   13 o   83.500   2.3679   70.112   5.5729   70.112   5.5729   70.112   5.5729   83.500   3.3487   83.500   3.3487 -0.000000 0.000000 
1 1 1    0   22   14 o  298.978   3.5168  896.123   29.721  896.123   29.721  896.123   29.721  298.978   4.9735  298.978   4.9735 -0.000000 0.000000 
1 1 1    0   22   15 f  263.836   3.1062  697.580   23.165  697.580   23.165  697.580   23.165  263.836   4.3928  263.836   4.3928 -0.000000 0.000000 
1 1 1    0   22   16 o   20.962   5.3284   5.8312   2.8833   5.8312   2.8833   5.8312   2.8833   20.962   7.5355   20.962   7.5355 -0.000000 0.000000 
1 1 1    0   22   17 o  208.024   2.8005  433.710   16.464  433.710   16.464  433.710   16.464  208.024   3.9605  208.024   3.9605 -0.000000 0.000000 
1 1 1    0   22   18 o  222.941   3.5901  498.805   22.612  498.805   22.612  498.805   22.612  222.941   5.0771  222.941   5.0771 -0.000000 0.000000 
1 1 1    0   22   19 o  104.564   2.8344  109.962   8.3560  109.962   8.3560  109.962   8.3560  104.564   4.0084  104.564   4.0084 -0.000000 0.000000 
1 1 1    0   22   20 o   36.939   3.3952   13.898   3.5457   13.898   3.5457   13.898   3.5457   36.939   4.8015   36.939   4.8015 -0.000000 0.000000 
1 1 1    0   22   21 o  161.089   2.5980  260.219   11.824  260.219   11.824  260.219   11.824  161.089   3.6741  161.089   3.6741 -0.000000 0.000000 
1 1 1    0   22   22 f  127.997   2.4685  164.401   8.9222  164.401   8.9222  164.401   8.9222  127.997   3.4911  127.997   3.4911 -0.000000 0.000000 
1 1 1    0   22   23 o  116.044   2.4237  135.210   7.9397  135.210   7.9397  135.210   7.9397  116.044   3.4276  116.044   3.4276 -0.000000 0.000000 
1 1 1    0   22   24 o  155.794   2.5496  243.529   11.222  243.529   11.222  243.529   11.222  155.794   3.6057  155.794   3.6057 -0.000000 0.000000 
1 1 1    0   22   25 o   10.276   4.3537   1.1588   2.2106   1.1588   2.2106   1.1588   2.2106   10.276   6.1571   10.276   6.1571 -0.000000 0.000000 
1 1 1    0   22   26 o   64.701   2.8927   42.490   5.2502   42.490   5.2502   42.490   5.2502   64.701   4.0909   64.701   4.0909 -0.000000 0.000000 
1 1 1    0   22   27 o   28.231   4.3037   9.0409   3.0128   9.0409   3.0128   9.0409   3.0128   28.231   6.0863   28.231   6.0863 -0.000000 0.000000 
1 1 1    0   22   28 f   24.142   4.3329   6.8830   2.5545   6.8830   2.5545   6.8830   2.5545   24.142   6.1277   24.142   6.1277 -0.000000 0.000000 
1 1 1    0   22   29 o   9.7555   4.2418   0.8575   2.2162   0.8575   2.2162   0.8575   2.2162   9.7555   5.9989   9.7555   5.9989 -0.000000 0.000000 
1 1 1    0   22   30 o   26.119   4.2015   7.8509   2.7010   7.8509   2.7010   7.8509   2.7010   26.119   5.9419   26.119   5.9419 -0.000000 0.000000 
1 1 1    0   22   31 o   60.490   2.5202   37.136   4.2807   37.136   4.2807   37.136   4.2807   60.490   3.5641   60.490   3.5641 -0.000000 0.000000 
1 1 1    0   22   32 o   13.887   4.8361   2.9016   2.2493   2.9016   2.2493   2.9016   2.2493   13.887   6.8392   13.887   6.8392 -0.000000 0.000000 
1 1 1    0   22   33 o   59.377   2.9891   36.058   4.9688   36.058   4.9688   36.058   4.9688   59.377   4.2272   59.377   4.2272 -0.000000 0.000000 
1 1 1    0   22   34 o   47.915   2.6954   23.545   3.6077   23.545   3.6077   23.545   3.6077   47.915   3.8119   47.915   3.8119 -0.000000 0.000000 
1 1 1    0   22   35 o   25.252   6.4073   8.6811   4.1737   8.6811   4.1737   8.6811   4.1737   25.252   9.0612   25.252   9.0612 -0.000000 0.000000 
1 1 1    0   22   36 o   54.575   3.4955   30.956   5.3124   30.956   5.3124   30.956   5.3124   54.575   4.9434   54.575   4.9434 -0.000000 0.000000 
1 1 1    0   22   37 o   44.208   8.3185   24.657   8.9659   24.657   8.9659   24.657   8.9659   44.208   11.764   44.208   11.764 -0.000000 0.000000 
1 1 1    0   22   38 o   94.253   3.1442   90.853   8.3422   90.853   8.3422   90.853   8.3422   94.253   4.4466   94.253   4.4466 -0.000000 0.000000 
1 1 1    0   22   39 o   20.879   6.9260   6.8594   4.5524   6.8594   4.5524   6.8594   4.5524   20.879   9.7948   20.879   9.7948 -0.000000 0.000000 
1 1 1    0   22   40 o   14.300   6.0815   2.6583   4.3408   2.6583   4.3408   2.6583   4.3408   14.300   8.6005   14.300   8.6005 -0.000000 0.000000 
1 1 1    0   22   41 o   14.524   6.3061   2.5333   4.8838   2.5333   4.8838   2.5333   4.8838   14.524   8.9181   14.524   8.9181 -0.000000 0.000000 
1 1 1    0   22   42 o   85.672   3.2484   76.048   7.8236   76.048   7.8236   76.048   7.8236   85.672   4.5939   85.672   4.5939 -0.000000 0.000000 
1 1 1    0   22   43 o   29.723   7.1613   12.446   5.3883   12.446   5.3883   12.446   5.3883   29.723   10.128   29.723   10.128 -0.000000 0.000000 
1 1 1    0   22   44 o   13.040   6.4630  -4.7911   8.4762  -4.7911   8.4762  -4.7911   8.4762   13.040   9.1401   13.040   9.1401 -0.000000 0.000000 
1 1 1    0   22   45 o   30.569   9.8369   17.274   9.1515   17.274   9.1515   17.274   9.1515   30.569   13.912   30.569   13.912 -0.000000 0.000000 
1 1 1    0   22   46 o   14.150   6.8521  -1.2719   8.2596  -1.2719   8.2596  -1.2719   8.2596   14.150   9.6904   14.150   9.6904 -0.000000 0.000000 
1 1 1    0   22   48 o   31.296   10.547   20.973   10.596   20.973   10.596   20.973   10.596   31.296   14.916   31.296   14.916 -0.000000 0.000000 
1 1 1    0   22   49 o   21.827   8.9198   11.174   8.7494   11.174   8.7494   11.174   8.7494   21.827   12.615   21.827   12.615 -0.000000 0.000000 
1 1 1    0   22   50 o   35.911   10.143   25.246   9.9368   25.246   9.9368   25.246   9.9368   35.911   14.345   35.911   14.345 -0.000000 0.000000 
1 1 1    0   23    1 o  173.487   3.3163  301.996   16.247  301.996   16.247  301.996   16.247  173.487   4.6899  173.487   4.6899 -0.000000 0.000000 
1 1 1    0   23    2 o  251.123   3.8831  632.571   27.552  632.571   27.552  632.571   27.552  251.123   5.4916  251.123   5.4916 -0.000000 0.000000 
1 1 1    0   23    3 o   92.492   2.5258   85.990   6.5862   85.990   6.5862   85.990   6.5862   92.492   3.5720   92.492   3.5720 -0.000000 0.000000 
1 1 1    0   23    4 o   30.277   5.3381   10.732   3.9507   10.732   3.9507   10.732   3.9507   30.277   7.5492   30.277   7.5492 -0.000000 0.000000 
1 1 1    0   23    5 o  121.881   3.0190  149.252   10.380  149.252   10.380  149.252   10.380  121.881   4.2695  121.881   4.2695 -0.000000 0.000000 
1 1 1    0   23    6 o   24.451   8.2555   8.8722   6.4944   8.8722   6.4944   8.8722   6.4944   24.451   11.675   24.451   11.675 -0.000000 0.000000 
1 1 1    0   23    7 o   90.450   2.8788   82.390   7.3328   82.390   7.3328   82.390   7.3328   90.450   4.0712   90.450   4.0712 -0.000000 0.000000 
1 1 1    0   23    8 o  386.562   4.1933  1498.73   45.824  1498.73   45.824  1498.73   45.824  386.562   5.9302  386.562   5.9302 -0.000000 0.000000 
1 1 1    0   23    9 o  270.984   3.2778  736.022   25.107  736.022   25.107  736.022   25.107  270.984   4.6355  270.984   4.6355 -0.000000 0.000000 
1 1 1    0   23   10 o  155.097   2.5424  241.150   11.140  241.150   11.140  241.150   11.140  155.097   3.5955  155.097   3.5955 -0.000000 0.000000 
1 1 1    0   23   11 o  207.929   2.8270  433.299   16.612  433.299   16.612  433.299   16.612  207.929   3.9980  207.929   3.9980 -0.000000 0.000000 
1 1 1    0   23   12 o   98.712   2.3264   97.837   6.4795   97.837   6.4795   97.837   6.4795   98.712   3.2900   98.712   3.2900 -0.000000 0.000000 
1 1 1    0   23   13 o   9.1311   4.1552   0.1805   2.3820   0.1805   2.3820   0.1805   2.3820   9.1311   5.8763   9.1311   5.8763 -0.000000 0.000000 
1 1 1    0   23   14 o  381.228   4.1412  1457.81   44.630  1457.81   44.630  1457.81   44.630  381.228   5.8566  381.228   5.8566 -0.000000 0.000000 
1 1 1    0   23   15 o   42.028   3.1453   18.275   3.6646   18.275   3.6646   18.275   3.6646   42.028   4.4482   42.028   4.4482 -0.000000 0.000000 
1 1 1    0   23   16 o   20.617   5.6705   5.8409   3.1371   5.8409   3.1371   5.8409   3.1371   20.617   8.0193   20.617   8.0193 -0.000000 0.000000 
1 1 1    0   23   17 o   59.979   2.5432   36.399   4.2823   36.399   4.2823   36.399   4.2823   59.979   3.5966   59.979   3.5966 -0.000000 0.000000 
1 1 1    0   23   18 o   59.086   2.7574   35.410   4.5671   35.410   4.5671   35.410   4.5671   59.086   3.8995   59.086   3.8995 -0.000000 0.000000 
1 1 1    0   23   19 o  422.312   4.5465  1791.27   54.279  1791.27   54.279  1791.27   54.279  422.312   6.4297  422.312   6.4297 -0.000000 0.000000 
1 1 1    0   23   20 o  117.223   2.3415  137.880   7.7498  137.880   7.7498  137.880   7.7498  117.223   3.3114  117.223   3.3114 -0.000000 0.000000 
1 1 1    0   23   21 o  159.620   2.6406  255.589   11.907  255.589   11.907  255.589   11.907  159.620   3.7344  159.620   3.7344 -0.000000 0.000000 
1 1 1    0   23   22 o  120.077   2.4571  144.767   8.3297  144.767   8.3297  144.767   8.3297  120.077   3.4749  120.077   3.4749 -0.000000 0.000000 
1 1 1    0   23   23 o  106.851   2.4511  114.717   7.3906  114.717   7.3906  114.717   7.3906  106.851   3.4664  106.851   3.4664 -0.000000 0.000000 
1 1 1    0   23   24 o   98.018   2.7889   96.770   7.7048   96.770   7.7048   96.770   7.7048   98.018   3.9441   98.018   3.9441 -0.000000 0.000000 
1 1 1    0   23   25 o   61.087   3.0126   37.982   5.1540   37.982   5.1540   37.982   5.1540   61.087   4.2605   61.087   4.2605 -0.000000 0.000000 
1 1 1    0   23   26 o   10.884   4.6111   1.3121   2.4795   1.3121   2.4795   1.3121   2.4795   10.884   6.5211   10.884   6.5211 -0.000000 0.000000 
1 1 1    0   23   27 o   90.415   2.4083   82.336   6.1396   82.336   6.1396   82.336   6.1396   90.415   3.4058   90.415   3.4058 -0.000000 0.000000 
1 1 1    0   23   28 o   8.7436   3.9370   0.3318   2.0793   0.3318   2.0793   0.3318   2.0793   8.7436   5.5678   8.7436   5.5678 -0.000000 0.000000 
1 1 1    0   23   29 o   8.0968   3.7600  -0.1631   2.0841  -0.1631   2.0841  -0.1631   2.0841   8.0968   5.3174   8.0968   5.3174 -0.000000 0.000000 
1 1 1    0   23   30 o   92.817   2.7784   87.091   7.2658   87.091   7.2658   87.091   7.2658   92.817   3.9293   92.817   3.9293 -0.000000 0.000000 
1 1 1    0   23   31 o   23.695   4.4782   6.7499   2.5877   6.7499   2.5877   6.7499   2.5877   23.695   6.3331   23.695   6.3331 -0.000000 0.000000 
1 1 1    0   23   32 o   44.702   2.8528   20.603   3.5516   20.603   3.5516   20.603   3.5516   44.702   4.0345   44.702   4.0345 -0.000000 0.000000 
1 1 1    0   23   33 o  171.620   3.3556  298.282   16.261  298.282   16.261  298.282   16.261  171.620   4.7455  171.620   4.7455 -0.000000 0.000000 
1 1 1    0   23   34 o   42.554   4.0659   18.856   4.8293   18.856   4.8293   18.856   4.8293   42.554   5.7500   42.554   5.7500 -0.000000 0.000000 
1 1 1    0   23   35 o   7.2113   3.6871  -5.2066   3.4639  -5.2066   3.4639  -5.2066   3.4639   7.2113   5.2143   7.2113   5.2143 -0.000000 0.000000 
1 1 1    0   23   36 o   12.045   5.7837  -1.9754   5.6823  -1.9754   5.6823  -1.9754   5.6823   12.045   8.1793   12.045   8.1793 -0.000000 0.000000 
1 1 1    0   23   37 o   68.207   3.2812   47.925   6.2706   47.925   6.2706   47.925   6.2706   68.207   4.6403   68.207   4.6403 -0.000000 0.000000 
1 1 1    0   23   38 o   23.131   7.0011   8.0766   4.6484   8.0766   4.6484   8.0766   4.6484   23.131   9.9011   23.131   9.9011 -0.000000 0.000000 
1 1 1    0   23   39 o   61.460   4.8197   40.865   8.1993   40.865   8.1993   40.865   8.1993   61.460   6.8161   61.460   6.8161 -0.000000 0.000000 
1 1 1    0   23   40 o   26.867   7.9788   11.249   6.0610   11.249   6.0610   11.249   6.0610   26.867   11.284   26.867   11.284 -0.000000 0.000000 
1 1 1    0   23   41 o   31.206   6.4101   12.650   4.9051   12.650   4.9051   12.650   4.9051   31.206   9.0652   31.206   9.0652 -0.000000 0.000000 
1 1 1    0   23   42 o   51.719   3.9248   28.719   5.6247   28.719   5.6247   28.719   5.6247   51.719   5.5505   51.719   5.5505 -0.000000 0.000000 
1 1 1    0   23   43 o   42.217   9.1305   25.584   9.5049   25.584   9.5049   25.584   9.5049   42.217   12.912   42.217   12.912 -0.000000 0.000000 
1 1 1    0   23   44 o   30.621   9.8055   17.144   9.0879   17.144   9.0879   17.144   9.0879   30.621   13.867   30.621   13.867 -0.000000 0.000000 
1 1 1    0   23   45 o   21.271   8.7215   8.8260   8.4099   8.8260   8.4099   8.8260   8.4099   21.271   12.334   21.271   12.334 -0.000000 0.000000 
1 1 1    0   23   46 o   13.553   6.6334  -1.9483   8.1312  -1.9483   8.1312  -1.9483   8.1312   13.553   9.3810   13.553   9.3810 -0.000000 0.000000 
1 1 1    0   23   47 o   13.354   6.5662  -2.6776   8.3532  -2.6776   8.3532  -2.6776   8.3532   13.354   9.2860   13.354   9.2860 -0.000000 0.000000 
1 1 1    0   23   49 o   26.894   9.6792   16.382   9.1442   16.382   9.1442   16.382   9.1442   26.894   13.688   26.894   13.688 -0.000000 0.000000 
1 1 1    0   24    0 o  351.745   4.8275  1240.47   47.988  1240.47   47.988  1240.47   47.988  351.745   6.8271  351.745   6.8271 -0.000000 0.000000 
1 1 1    0   24    1 o  120.740   2.5546  146.293   8.7068  146.293   8.7068  146.293   8.7068  120.740   3.6127  120.740   3.6127 -0.000000 0.000000 
1 1 1    0   24    2 o  147.337   3.1372  217.945   13.048  217.945   13.048  217.945   13.048  147.337   4.4367  147.337   4.4367 -0.000000 0.000000 
1 1 1    0   24    3 o  109.687   3.0291  121.004   9.3663  121.004   9.3663  121.004   9.3663  109.687   4.2838  109.687   4.2838 -0.000000 0.000000 
1 1 1    0   24    4 f   42.866   4.7454   19.411   5.4258   19.411   5.4258   19.411   5.4258   42.866   6.7110   42.866   6.7110 -0.000000 0.000000 
1 1 1    0   24    5 o   78.578   2.7383   62.255   6.0545   62.255   6.0545   62.255   6.0545   78.578   3.8726   78.578   3.8726 -0.000000 0.000000 
1 1 1    0   24    6 o   72.002   3.4778   52.649   7.0157   52.649   7.0157   52.649   7.0157   72.002   4.9184   72.002   4.9184 -0.000000 0.000000 
1 1 1    0   24    7 o  169.052   4.5816  287.862   21.837  287.862   21.837  287.862   21.837  169.052   6.4793  169.052   6.4793 -0.000000 0.000000 
1 1 1    0   24    8 o  156.197   3.1511  244.903   13.896  244.903   13.896  244.903   13.896  156.197   4.4564  156.197   4.4564 -0.000000 0.000000 
1 1 1    0   24    9 o  196.438   2.7580  386.734   15.310  386.734   15.310  386.734   15.310  196.438   3.9003  196.438   3.9003 -0.000000 0.000000 
1 1 1    0   24   10 o   61.043   2.7261   37.743   4.6681   37.743   4.6681   37.743   4.6681   61.043   3.8553   61.043   3.8553 -0.000000 0.000000 
1 1 1    0   24   11 f   99.996   2.4127  100.419   6.8065  100.419   6.8065  100.419   6.8065   99.996   3.4121   99.996   3.4121 -0.000000 0.000000 
1 1 1    0   24   12 o  260.846   3.2478  682.035   23.945  682.035   23.945  682.035   23.945  260.846   4.5930  260.846   4.5930 -0.000000 0.000000 
1 1 1    0   24   13 o   75.041   2.4656   56.725   5.2089   56.725   5.2089   56.725   5.2089   75.041   3.4868   75.041   3.4868 -0.000000 0.000000 
1 1 1    0   24   14 o   86.842   2.4502   75.844   5.9975   75.844   5.9975   75.844   5.9975   86.842   3.4651   86.842   3.4651 -0.000000 0.000000 
1 1 1    0   24   15 o   56.408   2.7655   32.314   4.3694   32.314   4.3694   32.314   4.3694   56.408   3.9111   56.408   3.9111 -0.000000 0.000000 
1 1 1    0   24   16 o   96.345   2.5042   93.295   6.8038   93.295   6.8038   93.295   6.8038   96.345   3.5414   96.345   3.5414 -0.000000 0.000000 
1 1 1    0   24   17 o   22.711   5.9920   6.9655   3.5709   6.9655   3.5709   6.9655   3.5709   22.711   8.4739   22.711   8.4739 -0.000000 0.000000 
1 1 1    0   24   18 f  170.977   2.6300  293.111   12.705  293.111   12.705  293.111   12.705  170.977   3.7194  170.977   3.7194 -0.000000 0.000000 
1 1 1    0   24   19 o  255.079   3.1858  652.562   22.968  652.562   22.968  652.562   22.968  255.079   4.5053  255.079   4.5053 -0.000000 0.000000 
1 1 1    0   24   20 o   23.088   5.2334   6.7692   3.0041   6.7692   3.0041   6.7692   3.0041   23.088   7.4011   23.088   7.4011 -0.000000 0.000000 
1 1 1    0   24   21 o   11.948   5.0342   1.6181   2.9288   1.6181   2.9288   1.6181   2.9288   11.948   7.1194   11.948   7.1194 -0.000000 0.000000 
1 1 1    0   24   22 o   37.334   3.6800   14.406   3.7965   14.406   3.7965   14.406   3.7965   37.334   5.2044   37.334   5.2044 -0.000000 0.000000 
1 1 1    0   24   23 o   32.736   4.3633   11.794   3.6336   11.794   3.6336   11.794   3.6336   32.736   6.1706   32.736   6.1706 -0.000000 0.000000 
1 1 1    0   24   24 o  173.299   3.2140  302.132   15.730  302.132   15.730  302.132   15.730  173.299   4.5453  173.299   4.5453 -0.000000 0.000000 
1 1 1    0   24   25 o   19.477   5.2377   5.1842   2.7009   5.1842   2.7009   5.1842   2.7009   19.477   7.4072   19.477   7.4072 -0.000000 0.000000 
1 1 1    0   24   26 o   65.312   2.5761   43.198   4.7277   43.198   4.7277   43.198   4.7277   65.312   3.6431   65.312   3.6431 -0.000000 0.000000 
1 1 1    0   24   27 o  156.429   2.5345  245.994   11.201  245.994   11.201  245.994   11.201  156.429   3.5843  156.429   3.5843 -0.000000 0.000000 
1 1 1    0   24   28 o  134.688   2.4701  182.497   9.3958  182.497   9.3958  182.497   9.3958  134.688   3.4932  134.688   3.4932 -0.000000 0.000000 
1 1 1    0   24   29 o   90.801   3.1455   83.625   8.0371   83.625   8.0371   83.625   8.0371   90.801   4.4484   90.801   4.4484 -0.000000 0.000000 
1 1 1    0   24   30 o   81.961   4.3881   69.316   10.057   69.316   10.057   69.316   10.057   81.961   6.2057   81.961   6.2057 -0.000000 0.000000 
1 1 1    0   24   31 o   52.151   3.5873   28.253   5.1994   28.253   5.1994   28.253   5.1994   52.151   5.0731   52.151   5.0731 -0.000000 0.000000 
1 1 1    0   24   32 o   64.551   3.2585   42.701   5.8884   42.701   5.8884   42.701   5.8884   64.551   4.6082   64.551   4.6082 -0.000000 0.000000 
1 1 1    0   24   33 f  101.539   3.0586  104.668   8.7499  104.668   8.7499  104.668   8.7499  101.539   4.3256  101.539   4.3256 -0.000000 0.000000 
1 1 1    0   24   34 o   11.169   5.1202   0.2370   3.7179   0.2370   3.7179   0.2370   3.7179   11.169   7.2410   11.169   7.2410 -0.000000 0.000000 
1 1 1    0   24   35 o   75.569   4.9047   60.387   10.318   60.387   10.318   60.387   10.318   75.569   6.9364   75.569   6.9364 -0.000000 0.000000 
1 1 1    0   24   36 o   15.887   6.3114   3.7599   4.2363   3.7599   4.2363   3.7599   4.2363   15.887   8.9256   15.887   8.9256 -0.000000 0.000000 
1 1 1    0   24   37 o   16.395   5.3059   4.0695   2.6642   4.0695   2.6642   4.0695   2.6642   16.395   7.5036   16.395   7.5036 -0.000000 0.000000 
1 1 1    0   24   38 o   11.942   4.8985   1.9618   2.6547   1.9618   2.6547   1.9618   2.6547   11.942   6.9275   11.942   6.9275 -0.000000 0.000000 
1 1 1    0   24   39 o   40.898   3.3494   17.791   3.7861   17.791   3.7861   17.791   3.7861   40.898   4.7368   40.898   4.7368 -0.000000 0.000000 
1 1 1    0   24   40 o   8.9682   4.4863  -3.9641   4.2965  -3.9641   4.2965  -3.9641   4.2965   8.9682   6.3446   8.9682   6.3446 -0.000000 0.000000 
1 1 1    0   24   41 o   17.393   7.8286   3.4572   8.2144   3.4572   8.2144   3.4572   8.2144   17.393   11.071   17.393   11.071 -0.000000 0.000000 
1 1 1    0   24   42 o   29.115   9.7263   15.392   8.9908   15.392   8.9908   15.392   8.9908   29.115   13.755   29.115   13.755 -0.000000 0.000000 
1 1 1    0   24   43 o   14.625   6.9960  -0.6086   8.2076  -0.6086   8.2076  -0.6086   8.2076   14.625   9.8939   14.625   9.8939 -0.000000 0.000000 
1 1 1    0   24   44 o   39.650   9.5556   24.414   9.5920   24.414   9.5920   24.414   9.5920   39.650   13.514   39.650   13.514 -0.000000 0.000000 
1 1 1    0   24   45 o   14.624   6.9879   0.0000   8.1570   0.0000   8.1570   0.0000   8.1570   14.624   9.8825   14.624   9.8825 -0.000000 0.000000 
1 1 1    0   24   46 o   28.212   9.7723   16.583   9.1651   16.583   9.1651   16.583   9.1651   28.212   13.820   28.212   13.820 -0.000000 0.000000 
1 1 1    0   24   47 o   12.740   6.3264  -3.4167   8.1961  -3.4167   8.1961  -3.4167   8.1961   12.740   8.9468   12.740   8.9468 -0.000000 0.000000 
1 1 1    0   24   48 o   18.934   8.3085   7.7473   8.6547   7.7473   8.6547   7.7473   8.6547   18.934   11.750   18.934   11.750 -0.000000 0.000000 
1 1 1    0   25    1 o  142.387   3.1586  203.615   12.693  203.615   12.693  203.615   12.693  142.387   4.4670  142.387   4.4670 -0.000000 0.000000 
1 1 1    0   25    2 o  125.396   3.0662  158.008   10.847  158.008   10.847  158.008   10.847  125.396   4.3363  125.396   4.3363 -0.000000 0.000000 
1 1 1    0   25    3 o   48.199   3.4158   23.961   4.5717   23.961   4.5717   23.961   4.5717   48.199   4.8306   48.199   4.8306 -0.000000 0.000000 
1 1 1    0   25    4 o   23.139   6.9713   7.6460   4.6132   7.6460   4.6132   7.6460   4.6132   23.139   9.8588   23.139   9.8588 -0.000000 0.000000 
1 1 1    0   25    5 o  273.639   4.1241  751.532   31.887  751.532   31.887  751.532   31.887  273.639   5.8323  273.639   5.8323 -0.000000 0.000000 
1 1 1    0   25    6 o   19.199   6.6957   5.4808   4.3142   5.4808   4.3142   5.4808   4.3142   19.199   9.4692   19.199   9.4692 -0.000000 0.000000 
1 1 1    0   25    7 o   18.494   6.7007   5.0697   4.3993   5.0697   4.3993   5.0697   4.3993   18.494   9.4763   18.494   9.4763 -0.000000 0.000000 
1 1 1    0   25    8 o   17.804   6.7126   4.6230   4.5401   4.6230   4.5401   4.6230   4.5401   17.804   9.4931   17.804   9.4931 -0.000000 0.000000 
1 1 1    0   25    9 o   69.244   3.5626   48.787   6.9035   48.787   6.9035   48.787   6.9035   69.244   5.0383   69.244   5.0383 -0.000000 0.000000 
1 1 1    0   25   10 o  304.790   4.3861  932.683   37.777  932.683   37.777  932.683   37.777  304.790   6.2029  304.790   6.2029 -0.000000 0.000000 
1 1 1    0   25   11 f   80.165   3.5267   65.125   7.9325   65.125   7.9325   65.125   7.9325   80.165   4.9875   80.165   4.9875 -0.000000 0.000000 
1 1 1    0   25   12 o   32.556   6.6232   12.971   5.2830   12.971   5.2830   12.971   5.2830   32.556   9.3667   32.556   9.3667 -0.000000 0.000000 
1 1 1    0   25   13 o  191.117   3.4105  366.637   18.410  366.637   18.410  366.637   18.410  191.117   4.8231  191.117   4.8231 -0.000000 0.000000 
1 1 1    0   25   14 o   16.071   6.4524   3.4735   4.4843   3.4735   4.4843   3.4735   4.4843   16.071   9.1251   16.071   9.1251 -0.000000 0.000000 
1 1 1    0   25   15 o   45.451   4.3176   21.822   5.3940   21.822   5.3940   21.822   5.3940   45.451   6.1060   45.451   6.1060 -0.000000 0.000000 
1 1 1    0   25   16 o   76.531   3.5006   59.429   7.5124   59.429   7.5124   59.429   7.5124   76.531   4.9506   76.531   4.9506 -0.000000 0.000000 
1 1 1    0   25   17 o  302.769   4.3864  921.192   37.528  921.192   37.528  921.192   37.528  302.769   6.2033  302.769   6.2033 -0.000000 0.000000 
1 1 1    0   25   18 o  208.660   3.5766  437.384   21.081  437.384   21.081  437.384   21.081  208.660   5.0581  208.660   5.0581 -0.000000 0.000000 
1 1 1    0   25   19 o   16.108   6.4130   3.5718   4.3865   3.5718   4.3865   3.5718   4.3865   16.108   9.0693   16.108   9.0693 -0.000000 0.000000 
1 1 1    0   25   20 o   72.413   5.1036   54.337   10.264   54.337   10.264   54.337   10.264   72.413   7.2176   72.413   7.2176 -0.000000 0.000000 
1 1 1    0   25   21 o   14.771   6.6816   0.8415   6.0493   0.8415   6.0493   0.8415   6.0493   14.771   9.4492   14.771   9.4492 -0.000000 0.000000 
1 1 1    0   25   22 o  103.796   4.3190  109.540   12.588  109.540   12.588  109.540   12.588  103.796   6.1079  103.796   6.1079 -0.000000 0.000000 
1 1 1    0   25   23 o   65.038   3.4493   43.204   6.2743   43.204   6.2743   43.204   6.2743   65.038   4.8781   65.038   4.8781 -0.000000 0.000000 
1 1 1    0   25   24 o  145.886   3.2005  214.421   13.178  214.421   13.178  214.421   13.178  145.886   4.5262  145.886   4.5262 -0.000000 0.000000 
1 1 1    0   25   25 o   65.607   3.5004   44.048   6.4221   44.048   6.4221   44.048   6.4221   65.607   4.9503   65.607   4.9503 -0.000000 0.000000 
1 1 1    0   25   26 o   99.250   3.0840   99.620   8.6214   99.620   8.6214   99.620   8.6214   99.250   4.3614   99.250   4.3614 -0.000000 0.000000 
1 1 1    0   25   27 o   45.388   4.0167   21.765   5.0248   21.765   5.0248   21.765   5.0248   45.388   5.6805   45.388   5.6805 -0.000000 0.000000 
1 1 1    0   25   28 o   70.322   3.3503   50.517   6.6022   50.517   6.6022   50.517   6.6022   70.322   4.7380   70.322   4.7380 -0.000000 0.000000 
1 1 1    0   25   29 o   64.813   3.4220   43.086   6.2037   43.086   6.2037   43.086   6.2037   64.813   4.8395   64.813   4.8395 -0.000000 0.000000 
1 1 1    0   25   30 o   97.363   4.3153   97.404   11.788   97.404   11.788   97.404   11.788   97.363   6.1028   97.363   6.1028 -0.000000 0.000000 
1 1 1    0   25   31 f   39.431   4.9242   17.087   5.0148   17.087   5.0148   17.087   5.0148   39.431   6.9638   39.431   6.9638 -0.000000 0.000000 
1 1 1    0   25   32 o   49.468   3.9068   25.747   5.3482   25.747   5.3482   25.747   5.3482   49.468   5.5251   49.468   5.5251 -0.000000 0.000000 
1 1 1    0   25   33 o   18.916   6.8222   5.5920   4.5482   5.5920   4.5482   5.5920   4.5482   18.916   9.6481   18.916   9.6481 -0.000000 0.000000 
1 1 1    0   25   34 o  114.261   2.4383  131.968   7.8644  131.968   7.8644  131.968   7.8644  114.261   3.4483  114.261   3.4483 -0.000000 0.000000 
1 1 1    0   25   35 o   33.063   4.0136   11.955   3.4518   11.955   3.4518   11.955   3.4518   33.063   5.6760   33.063   5.6760 -0.000000 0.000000 
1 1 1    0   25   36 o   43.928   2.9925   20.112   3.6545   20.112   3.6545   20.112   3.6545   43.928   4.2321   43.928   4.2321 -0.000000 0.000000 
1 1 1    0   25   37 o   13.360   5.0638   2.7320   2.5945   2.7320   2.5945   2.7320   2.5945   13.360   7.1613   13.360   7.1613 -0.000000 0.000000 
1 1 1    0   25   38 o  114.549   3.0420  134.403   9.8257  134.403   9.8257  134.403   9.8257  114.549   4.3021  114.549   4.3021 -0.000000 0.000000 
1 1 1    0   25   39 o   49.124   4.2303   26.133   5.7333   26.133   5.7333   26.133   5.7333   49.124   5.9825   49.124   5.9825 -0.000000 0.000000 
1 1 1    0   25   40 o   23.531   9.2591   10.346   9.0006   10.346   9.0006   10.346   9.0006   23.531   13.094   23.531   13.094 -0.000000 0.000000 
1 1 1    0   25   41 o   19.294   8.3524   5.8998   8.5184   5.8998   8.5184   5.8998   8.5184   19.294   11.812   19.294   11.812 -0.000000 0.000000 
1 1 1    0   25   42 o   31.595   9.7739   17.571   9.0292   17.571   9.0292   17.571   9.0292   31.595   13.822   31.595   13.822 -0.000000 0.000000 
1 1 1    0   25   43 o   77.238   5.6064   67.855   12.016   67.855   12.016   67.855   12.016   77.238   7.9286   77.238   7.9286 -0.000000 0.000000 
1 1 1    0   25   44 o   63.032   6.6240   47.367   11.309   47.367   11.309   47.367   11.309   63.032   9.3677   63.032   9.3677 -0.000000 0.000000 
1 1 1    0   25   45 o   18.699   8.2993   6.5826   8.9083   6.5826   8.9083   6.5826   8.9083   18.699   11.737   18.699   11.737 -0.000000 0.000000 
1 1 1    0   25   46 o   44.588   4.5296   22.313   5.5279   22.313   5.5279   22.313   5.5279   44.588   6.4058   44.588   6.4058 -0.000000 0.000000 
1 1 1    0   25   47 o   12.058   5.5843   1.0623   4.5605   1.0623   4.5605   1.0623   4.5605   12.058   7.8974   12.058   7.8974 -0.000000 0.000000 
1 1 1    0   25   48 o   32.872   7.7719   16.839   6.4247   16.839   6.4247   16.839   6.4247   32.872   10.991   32.872   10.991 -0.000000 0.000000 
1 1 1    0   26    0 o  133.981   3.1598  180.229   11.945  180.229   11.945  180.229   11.945  133.981   4.4686  133.981   4.4686 -0.000000 0.000000 
1 1 1    0   26    1 o  303.736   3.0896  924.324   26.531  924.324   26.531  924.324   26.531  303.736   4.3694  303.736   4.3694 -0.000000 0.000000 
1 1 1    0   26    2 o   24.665   6.4732   8.1937   4.1793   8.1937   4.1793   8.1937   4.1793   24.665   9.1545   24.665   9.1545 -0.000000 0.000000 
1 1 1    0   26    3 o   95.811   2.5638   92.273   6.9262   92.273   6.9262   92.273   6.9262   95.811   3.6258   95.811   3.6258 -0.000000 0.000000 
1 1 1    0   26    4 o   86.195   3.4460   75.126   8.3449   75.126   8.3449   75.126   8.3449   86.195   4.8733   86.195   4.8733 -0.000000 0.000000 
1 1 1    0   26    5 o   92.223   2.6612   85.560   6.9166   85.560   6.9166   85.560   6.9166   92.223   3.7635   92.223   3.7635 -0.000000 0.000000 
1 1 1    0   26    6 o   98.411   2.5934   97.342   7.1967   97.342   7.1967   97.342   7.1967   98.411   3.6676   98.411   3.6676 -0.000000 0.000000 
1 1 1    0   26    7 o   46.746   3.9445   22.821   5.0910   22.821   5.0910   22.821   5.0910   46.746   5.5784   46.746   5.5784 -0.000000 0.000000 
1 1 1    0   26    8 o   88.361   2.9589   78.704   7.3595   78.704   7.3595   78.704   7.3595   88.361   4.1845   88.361   4.1845 -0.000000 0.000000 
1 1 1    0   26    9 o   83.918   2.6574   70.922   6.2803   70.922   6.2803   70.922   6.2803   83.918   3.7582   83.918   3.7582 -0.000000 0.000000 
1 1 1    0   26   10 f  254.145   3.2103  647.583   23.060  647.583   23.060  647.583   23.060  254.145   4.5401  254.145   4.5401 -0.000000 0.000000 
1 1 1    0   26   11 o   85.660   2.5680   73.850   6.1977   73.850   6.1977   73.850   6.1977   85.660   3.6317   85.660   3.6317 -0.000000 0.000000 
1 1 1    0   26   12 o   81.260   2.5669   66.500   5.8744   66.500   5.8744   66.500   5.8744   81.260   3.6301   81.260   3.6301 -0.000000 0.000000 
1 1 1    0   26   13 o   76.463   3.5240   59.334   7.5552   59.334   7.5552   59.334   7.5552   76.463   4.9837   76.463   4.9837 -0.000000 0.000000 
1 1 1    0   26   14 o   18.484   7.0189   4.9749   4.9922   4.9749   4.9922   4.9749   4.9922   18.484   9.9263   18.484   9.9263 -0.000000 0.000000 
1 1 1    0   26   15 o  152.522   3.2603  233.734   14.037  233.734   14.037  233.734   14.037  152.522   4.6108  152.522   4.6108 -0.000000 0.000000 
1 1 1    0   26   16 o   23.460   7.5231   8.0792   5.3504   8.0792   5.3504   8.0792   5.3504   23.460   10.639   23.460   10.639 -0.000000 0.000000 
1 1 1    0   26   17 o   15.781   6.5725   3.0158   4.8966   3.0158   4.8966   3.0158   4.8966   15.781   9.2949   15.781   9.2949 -0.000000 0.000000 
1 1 1    0   26   18 o  151.629   4.6967  232.560   20.060  232.560   20.060  232.560   20.060  151.629   6.6422  151.629   6.6422 -0.000000 0.000000 
1 1 1    0   26   19 o   39.705   8.4071   19.700   8.2103   19.700   8.2103   19.700   8.2103   39.705   11.889   39.705   11.889 -0.000000 0.000000 
1 1 1    0   26   20 o  121.674   4.4946  150.196   15.379  150.196   15.379  150.196   15.379  121.674   6.3563  121.674   6.3563 -0.000000 0.000000 
1 1 1    0   26   21 o   15.268   6.4014   2.7678   4.6971   2.7678   4.6971   2.7678   4.6971   15.268   9.0529   15.268   9.0529 -0.000000 0.000000 
1 1 1    0   26   22 o   71.104   3.5937   51.593   7.1532   51.593   7.1532   51.593   7.1532   71.104   5.0822   71.104   5.0822 -0.000000 0.000000 
1 1 1    0   26   23 o  142.355   3.2141  204.271   12.912  204.271   12.912  204.271   12.912  142.355   4.5454  142.355   4.5454 -0.000000 0.000000 
1 1 1    0   26   24 o  131.033   3.0799  173.160   11.387  173.160   11.387  173.160   11.387  131.033   4.3556  131.033   4.3556 -0.000000 0.000000 
1 1 1    0   26   25 o  100.605   3.2103  102.450   9.0951  102.450   9.0951  102.450   9.0951  100.605   4.5401  100.605   4.5401 -0.000000 0.000000 
1 1 1    0   26   26 o   94.528   3.2043   90.594   8.5250   90.594   8.5250   90.594   8.5250   94.528   4.5315   94.528   4.5315 -0.000000 0.000000 
1 1 1    0   26   27 o   53.600   3.6102   29.767   5.3813   29.767   5.3813   29.767   5.3813   53.600   5.1056   53.600   5.1056 -0.000000 0.000000 
1 1 1    0   26   28 o   16.781   4.9579   4.0283   2.3429   4.0283   2.3429   4.0283   2.3429   16.781   7.0116   16.781   7.0116 -0.000000 0.000000 
1 1 1    0   26   29 o   96.192   2.3657   93.309   6.4194   93.309   6.4194   93.309   6.4194   96.192   3.3456   96.192   3.3456 -0.000000 0.000000 
1 1 1    0   26   30 o   54.747   2.7526   30.630   4.2190   30.630   4.2190   30.630   4.2190   54.747   3.8927   54.747   3.8927 -0.000000 0.000000 
1 1 1    0   26   31 o   76.180   2.9023   59.040   6.2153   59.040   6.2153   59.040   6.2153   76.180   4.1044   76.180   4.1044 -0.000000 0.000000 
1 1 1    0   26   32 o   42.586   2.9226   18.826   3.4594   18.826   3.4594   18.826   3.4594   42.586   4.1332   42.586   4.1332 -0.000000 0.000000 
1 1 1    0   26   33 o   25.111   6.8567   8.9677   4.5997   8.9677   4.5997   8.9677   4.5997   25.111   9.6968   25.111   9.6968 -0.000000 0.000000 
1 1 1    0   26   34 o  131.608   3.0300  176.021   11.253  176.021   11.253  176.021   11.253  131.608   4.2850  131.608   4.2850 -0.000000 0.000000 
1 1 1    0   26   35 o   35.831   4.7228   14.425   4.3155   14.425   4.3155   14.425   4.3155   35.831   6.6791   35.831   6.6791 -0.000000 0.000000 
1 1 1    0   26   36 o   25.893   5.8145   8.7700   3.7359   8.7700   3.7359   8.7700   3.7359   25.893   8.2230   25.893   8.2230 -0.000000 0.000000 
1 1 1    0   26   37 o   5.7102   2.9141  -3.0266   2.1126  -3.0266   2.1126  -3.0266   2.1126   5.7102   4.1212   5.7102   4.1212 -0.000000 0.000000 
1 1 1    0   26   38 o   66.393   3.2169   45.721   5.9834   45.721   5.9834   45.721   5.9834   66.393   4.5493   66.393   4.5493 -0.000000 0.000000 
1 1 1    0   26   39 o   38.598   4.8408   16.873   4.8208   16.873   4.8208   16.873   4.8208   38.598   6.8459   38.598   6.8459 -0.000000 0.000000 
1 1 1    0   26   40 o   16.614   6.2957   4.5271   4.0094   4.5271   4.0094   4.5271   4.0094   16.614   8.9034   16.614   8.9034 -0.000000 0.000000 
1 1 1    0   26   41 o   15.713   7.3626   1.2080   8.2308   1.2080   8.2308   1.2080   8.2308   15.713   10.412   15.713   10.412 -0.000000 0.000000 
1 1 1    0   26   42 o   33.082   9.8774   19.218   9.2785   19.218   9.2785   19.218   9.2785   33.082   13.969   33.082   13.969 -0.000000 0.000000 
1 1 1    0   26   43 o   15.245   7.2197   0.6366   8.3582   0.6366   8.3582   0.6366   8.3582   15.245   10.210   15.245   10.210 -0.000000 0.000000 
1 1 1    0   26   44 o   12.513   5.8114   0.8356   4.9796   0.8356   4.9796   0.8356   4.9796   12.513   8.2185   12.513   8.2185 -0.000000 0.000000 
1 1 1    0   26   45 o   14.227   6.2679   2.8385   4.9654   2.8385   4.9654   2.8385   4.9654   14.227   8.8642   14.227   8.8642 -0.000000 0.000000 
1 1 1    0   26   46 o   15.100   6.3711   4.0047   4.7016   4.0047   4.7016   4.0047   4.7016   15.100   9.0101   15.100   9.0101 -0.000000 0.000000 
1 1 1    0   26   47 o   14.101   6.5232   2.1880   6.2034   2.1880   6.2034   2.1880   6.2034   14.101   9.2252   14.101   9.2252 -0.000000 0.000000 
1 1 1    0   27    1 o  125.622   2.5858  158.370   9.1703  158.370   9.1703  158.370   9.1703  125.622   3.6568  125.622   3.6568 -0.000000 0.000000 
1 1 1    0   27    2 o  243.663   2.7187  594.832   18.726  594.832   18.726  594.832   18.726  243.663   3.8448  243.663   3.8448 -0.000000 0.000000 
1 1 1    0   27    3 f  122.180   2.6339  149.855   9.0836  149.855   9.0836  149.855   9.0836  122.180   3.7249  122.180   3.7249 -0.000000 0.000000 
1 1 1    0   27    4 o   38.099   4.6676   15.660   4.6149   15.660   4.6149   15.660   4.6149   38.099   6.6010   38.099   6.6010 -0.000000 0.000000 
1 1 1    0   27    5 o   12.546   5.3623   1.6218   3.4133   1.6218   3.4133   1.6218   3.4133   12.546   7.5835   12.546   7.5835 -0.000000 0.000000 
1 1 1    0   27    6 o   10.432   4.9591  -1.3380   4.0129  -1.3380   4.0129  -1.3380   4.0129   10.432   7.0132   10.432   7.0132 -0.000000 0.000000 
1 1 1    0   27    7 o  134.861   3.1877  182.784   12.130  182.784   12.130  182.784   12.130  134.861   4.5081  134.861   4.5081 -0.000000 0.000000 
1 1 1    0   27    8 o   97.571   3.0834   95.919   8.4727   95.919   8.4727   95.919   8.4727   97.571   4.3606   97.571   4.3606 -0.000000 0.000000 
1 1 1    0   27    9 o   19.205   6.8912   5.4902   4.6270   5.4902   4.6270   5.4902   4.6270   19.205   9.7457   19.205   9.7457 -0.000000 0.000000 
1 1 1    0   27   10 o   54.119   3.5963   30.123   5.4144   30.123   5.4144   30.123   5.4144   54.119   5.0859   54.119   5.0859 -0.000000 0.000000 
1 1 1    0   27   11 o  100.999   2.9869  102.705   8.5005  102.705   8.5005  102.705   8.5005  100.999   4.2242  100.999   4.2242 -0.000000 0.000000 
1 1 1    0   27   12 o   91.980   3.1136   85.334   8.0607   85.334   8.0607   85.334   8.0607   91.980   4.4033   91.980   4.4033 -0.000000 0.000000 
1 1 1    0   27   13 o   34.699   6.0626   14.099   5.1453   14.099   5.1453   14.099   5.1453   34.699   8.5738   34.699   8.5738 -0.000000 0.000000 
1 1 1    0   27   14 o   14.422   6.1476   2.2135   4.4591   2.2135   4.4591   2.2135   4.4591   14.422   8.6941   14.422   8.6941 -0.000000 0.000000 
1 1 1    0   27   15 o  184.015   3.3701  340.254   17.514  340.254   17.514  340.254   17.514  184.015   4.7660  184.015   4.7660 -0.000000 0.000000 
1 1 1    0   27   16 f   31.844   7.2249   12.938   5.7213   12.938   5.7213   12.938   5.7213   31.844   10.218   31.844   10.218 -0.000000 0.000000 
1 1 1    0   27   17 o  149.288   4.2473  225.055   17.871  225.055   17.871  225.055   17.871  149.288   6.0065  149.288   6.0065 -0.000000 0.000000 
1 1 1    0   27   18 o   85.656   3.9016   74.615   9.3720   74.615   9.3720   74.615   9.3720   85.656   5.5177   85.656   5.5177 -0.000000 0.000000 
1 1 1    0   27   19 o   99.708   2.9886  100.267   8.3957  100.267   8.3957  100.267   8.3957   99.708   4.2266   99.708   4.2266 -0.000000 0.000000 
1 1 1    0   27   20 o   97.859   2.4149   96.333   6.6664   96.333   6.6664   96.333   6.6664   97.859   3.4152   97.859   3.4152 -0.000000 0.000000 
1 1 1    0   27   21 o  101.463   2.4297  103.568   6.9553  103.568   6.9553  103.568   6.9553  101.463   3.4361  101.463   3.4361 -0.000000 0.000000 
1 1 1    0   27   22 o  111.931   2.4538  126.033   7.7519  126.033   7.7519  126.033   7.7519  111.931   3.4702  111.931   3.4702 -0.000000 0.000000 
1 1 1    0   27   23 o   22.780   5.0698   6.5770   2.8606   6.5770   2.8606   6.5770   2.8606   22.780   7.1698   22.780   7.1698 -0.000000 0.000000 
1 1 1    0   27   24 o   96.336   2.9440   93.820   7.9894   93.820   7.9894   93.820   7.9894   96.336   4.1634   96.336   4.1634 -0.000000 0.000000 
1 1 1    0   27   25 o   63.389   3.0657   41.007   5.4445   41.007   5.4445   41.007   5.4445   63.389   4.3356   63.389   4.3356 -0.000000 0.000000 
1 1 1    0   27   26 o  175.687   3.3093  311.774   16.419  311.774   16.419  311.774   16.419  175.687   4.6801  175.687   4.6801 -0.000000 0.000000 
1 1 1    0   27   27 o   55.810   3.2890   32.063   5.1222   32.063   5.1222   32.063   5.1222   55.810   4.6514   55.810   4.6514 -0.000000 0.000000 
1 1 1    0   27   28 o   19.469   5.8106   5.4805   3.2112   5.4805   3.2112   5.4805   3.2112   19.469   8.2175   19.469   8.2175 -0.000000 0.000000 
1 1 1    0   27   29 o   13.720   5.1794   2.8074   2.7057   2.8074   2.7057   2.8074   2.7057   13.720   7.3248   13.720   7.3248 -0.000000 0.000000 
1 1 1    0   27   30 o   10.748   4.5996   1.2444   2.5188   1.2444   2.5188   1.2444   2.5188   10.748   6.5049   10.748   6.5049 -0.000000 0.000000 
1 1 1    0   27   31 o   6.4657   3.2167  -1.9811   2.1389  -1.9811   2.1389  -1.9811   2.1389   6.4657   4.5491   6.4657   4.5491 -0.000000 0.000000 
1 1 1    0   27   32 o   13.023   6.1938  -1.5083   6.2736  -1.5083   6.2736  -1.5083   6.2736   13.023   8.7593   13.023   8.7593 -0.000000 0.000000 
1 1 1    0   27   33 o   46.954   4.2177   23.631   5.4552   23.631   5.4552   23.631   5.4552   46.954   5.9647   46.954   5.9647 -0.000000 0.000000 
1 1 1    0   27   34 o   20.927   6.0034   6.3598   3.4647   6.3598   3.4647   6.3598   3.4647   20.927   8.4902   20.927   8.4902 -0.000000 0.000000 
1 1 1    0   27   35 o   52.007   3.2593   28.184   4.7229   28.184   4.7229   28.184   4.7229   52.007   4.6093   52.007   4.6093 -0.000000 0.000000 
1 1 1    0   27   36 o   55.733   3.2882   32.400   5.1137   32.400   5.1137   32.400   5.1137   55.733   4.6502   55.733   4.6502 -0.000000 0.000000 
1 1 1    0   27   37 o   40.960   3.7862   17.619   4.3762   17.619   4.3762   17.619   4.3762   40.960   5.3546   40.960   5.3546 -0.000000 0.000000 
1 1 1    0   27   38 o   8.6962   4.1663  -0.9715   2.9259  -0.9715   2.9259  -0.9715   2.9259   8.6962   5.8920   8.6962   5.8920 -0.000000 0.000000 
1 1 1    0   27   39 o   50.463   3.7291   27.204   5.2189   27.204   5.2189   27.204   5.2189   50.463   5.2738   50.463   5.2738 -0.000000 0.000000 
1 1 1    0   27   40 o   64.841   2.9033   43.604   5.2807   43.604   5.2807   43.604   5.2807   64.841   4.1059   64.841   4.1059 -0.000000 0.000000 
1 1 1    0   27   41 o   21.867   6.2239   7.2351   3.7327   7.2351   3.7327   7.2351   3.7327   21.867   8.8020   21.867   8.8020 -0.000000 0.000000 
1 1 1    0   27   42 o   12.221   5.6685   0.5764   4.7199   0.5764   4.7199   0.5764   4.7199   12.221   8.0164   12.221   8.0164 -0.000000 0.000000 
1 1 1    0   27   43 o   38.683   5.8392   18.439   5.6100   18.439   5.6100   18.439   5.6100   38.683   8.2578   38.683   8.2578 -0.000000 0.000000 
1 1 1    0   27   44 o   14.874   6.3765   3.5330   4.8596   3.5330   4.8596   3.5330   4.8596   14.874   9.0177   14.874   9.0177 -0.000000 0.000000 
1 1 1    0   27   45 o   28.070   8.7068   14.603   7.1652   14.603   7.1652   14.603   7.1652   28.070   12.313   28.070   12.313 -0.000000 0.000000 
1 1 1    0   27   46 o   14.238   6.4557   2.7242   5.6765   2.7242   5.6765   2.7242   5.6765   14.238   9.1298   14.238   9.1298 -0.000000 0.000000 
1 1 1    0   28    0 o  297.916   4.3020  890.024   36.216  890.024   36.216  890.024   36.216  297.916   6.0839  297.916   6.0839 -0.000000 0.000000 
1 1 1    0   28    1 o  260.708   3.2410  681.512   23.882  681.512   23.882  681.512   23.882  260.708   4.5835  260.708   4.5835 -0.000000 0.000000 
1 1 1    0   28    2 o   20.448   7.0090   6.2208   4.6987   6.2208   4.6987   6.2208   4.6987   20.448   9.9122   20.448   9.9122 -0.000000 0.000000 
1 1 1    0   28    3 o   40.415   5.9702   18.380   6.0147   18.380   6.0147   18.380   6.0147   40.415   8.4432   40.415   8.4432 -0.000000 0.000000 
1 1 1    0   28    4 f   47.069   3.3755   22.873   4.4103   22.873   4.4103   22.873   4.4103   47.069   4.7737   47.069   4.7737 -0.000000 0.000000 
1 1 1    0   28    5 o  115.080   2.2789  132.866   7.4050  132.866   7.4050  132.866   7.4050  115.080   3.2229  115.080   3.2229 -0.000000 0.000000 
1 1 1    0   28    6 o   28.497   6.2342   10.180   4.3872   10.180   4.3872   10.180   4.3872   28.497   8.8165   28.497   8.8165 -0.000000 0.000000 
1 1 1    0   28    7 o   96.775   2.7066   94.215   7.3833   94.215   7.3833   94.215   7.3833   96.775   3.8277   96.775   3.8277 -0.000000 0.000000 
1 1 1    0   28    8 o   96.696   2.6566   94.043   7.2420   94.043   7.2420   94.043   7.2420   96.696   3.7570   96.696   3.7570 -0.000000 0.000000 
1 1 1    0   28    9 o   54.385   3.4325   30.342   5.2004   30.342   5.2004   30.342   5.2004   54.385   4.8543   54.385   4.8543 -0.000000 0.000000 
1 1 1    0   28   10 o  195.455   2.8076  383.089   15.507  383.089   15.507  383.089   15.507  195.455   3.9706  195.455   3.9706 -0.000000 0.000000 
1 1 1    0   28   11 o  227.825   2.9893  520.577   19.248  520.577   19.248  520.577   19.248  227.825   4.2276  227.825   4.2276 -0.000000 0.000000 
1 1 1    0   28   12 o   13.478   5.6347   2.1458   3.6220   2.1458   3.6220   2.1458   3.6220   13.478   7.9687   13.478   7.9687 -0.000000 0.000000 
1 1 1    0   28   13 o  199.007   4.8393  399.806   27.168  399.806   27.168  399.806   27.168  199.007   6.8437  199.007   6.8437 -0.000000 0.000000 
1 1 1    0   28   14 f  141.637   4.2469  202.644   16.947  202.644   16.947  202.644   16.947  141.637   6.0060  141.637   6.0060 -0.000000 0.000000 
1 1 1    0   28   15 o   96.932   4.0211   95.344   10.946   95.344   10.946   95.344   10.946   96.932   5.6867   96.932   5.6867 -0.000000 0.000000 
1 1 1    0   28   16 o   41.522   5.2451   18.793   5.6093   18.793   5.6093   18.793   5.6093   41.522   7.4177   41.522   7.4177 -0.000000 0.000000 
1 1 1    0   28   17 o   57.589   3.4786   34.024   5.5869   34.024   5.5869   34.024   5.5869   57.589   4.9195   57.589   4.9195 -0.000000 0.000000 
1 1 1    0   28   18 o   67.148   3.1455   45.851   5.9205   45.851   5.9205   45.851   5.9205   67.148   4.4484   67.148   4.4484 -0.000000 0.000000 
1 1 1    0   28   19 o   92.327   2.9627   86.084   7.7025   86.084   7.7025   86.084   7.7025   92.327   4.1898   92.327   4.1898 -0.000000 0.000000 
1 1 1    0   28   20 o  116.007   2.9968  135.702   9.8044  135.702   9.8044  135.702   9.8044  116.007   4.2382  116.007   4.2382 -0.000000 0.000000 
1 1 1    0   28   21 o  129.221   3.0533  168.392   11.132  168.392   11.132  168.392   11.132  129.221   4.3181  129.221   4.3181 -0.000000 0.000000 
1 1 1    0   28   22 o   70.555   3.0925   50.630   6.1225   50.630   6.1225   50.630   6.1225   70.555   4.3735   70.555   4.3735 -0.000000 0.000000 
1 1 1    0   28   23 o  148.419   4.6856  224.772   19.585  224.772   19.585  224.772   19.585  148.419   6.6264  148.419   6.6264 -0.000000 0.000000 
1 1 1    0   28   24 o   87.798   2.9217   78.068   7.2210   78.068   7.2210   78.068   7.2210   87.798   4.1319   87.798   4.1319 -0.000000 0.000000 
1 1 1    0   28   25 o   18.131   5.7884   4.8664   3.1669   4.8664   3.1669   4.8664   3.1669   18.131   8.1861   18.131   8.1861 -0.000000 0.000000 
1 1 1    0   28   26 o   95.594   2.8576   92.497   7.6966   92.497   7.6966   92.497   7.6966   95.594   4.0413   95.594   4.0413 -0.000000 0.000000 
1 1 1    0   28   27 o  205.948   3.6760  429.986   21.383  429.986   21.383  429.986   21.383  205.948   5.1986  205.948   5.1986 -0.000000 0.000000 
1 1 1    0   28   28 o   36.215   3.7742   13.818   3.7117   13.818   3.7117   13.818   3.7117   36.215   5.3375   36.215   5.3375 -0.000000 0.000000 
1 1 1    0   28   29 o   8.3608   3.8825  -0.1436   2.2219  -0.1436   2.2219  -0.1436   2.2219   8.3608   5.4906   8.3608   5.4906 -0.000000 0.000000 
1 1 1    0   28   30 o   24.946   5.0571   7.7220   3.0900   7.7220   3.0900   7.7220   3.0900   24.946   7.1518   24.946   7.1518 -0.000000 0.000000 
1 1 1    0   28   32 o   26.288   5.5925   8.7806   3.6180   8.7806   3.6180   8.7806   3.6180   26.288   7.9089   26.288   7.9089 -0.000000 0.000000 
1 1 1    0   28   33 o   28.091   5.5080   9.8062   3.7808   9.8062   3.7808   9.8062   3.7808   28.091   7.7894   28.091   7.7894 -0.000000 0.000000 
1 1 1    0   28   34 o   14.833   5.0890   3.3877   2.4776   3.3877   2.4776   3.3877   2.4776   14.833   7.1970   14.833   7.1970 -0.000000 0.000000 
1 1 1    0   28   35 o   15.769   5.3209   3.8560   2.6974   3.8560   2.6974   3.8560   2.6974   15.769   7.5249   15.769   7.5249 -0.000000 0.000000 
1 1 1    0   28   36 o   26.511   4.6636   8.4674   3.0227   8.4674   3.0227   8.4674   3.0227   26.511   6.5953   26.511   6.5953 -0.000000 0.000000 
1 1 1    0   28   37 o   75.221   2.7689   58.121   5.8572   58.121   5.8572   58.121   5.8572   75.221   3.9158   75.221   3.9158 -0.000000 0.000000 
1 1 1    0   28   38 o   64.175   3.3350   43.044   5.9882   43.044   5.9882   43.044   5.9882   64.175   4.7164   64.175   4.7164 -0.000000 0.000000 
1 1 1    0   28   39 o   8.1951   3.9314  -0.8936   2.6172  -0.8936   2.6172  -0.8936   2.6172   8.1951   5.5598   8.1951   5.5598 -0.000000 0.000000 
1 1 1    0   28   40 o   18.262   6.1542   5.4539   3.6073   5.4539   3.6073   5.4539   3.6073   18.262   8.7033   18.262   8.7033 -0.000000 0.000000 
1 1 1    0   28   41 o   37.965   4.0362   15.817   4.1361   15.817   4.1361   15.817   4.1361   37.965   5.7080   37.965   5.7080 -0.000000 0.000000 
1 1 1    0   28   42 o   10.254   5.0417  -2.6420   4.9160  -2.6420   4.9160  -2.6420   4.9160   10.254   7.1301   10.254   7.1301 -0.000000 0.000000 
1 1 1    0   28   43 o   40.028   5.5236   19.477   5.5833   19.477   5.5833   19.477   5.5833   40.028   7.8115   40.028   7.8115 -0.000000 0.000000 
1 1 1    0   28   44 o   17.292   7.4834   5.4967   6.8337   5.4967   6.8337   5.4967   6.8337   17.292   10.583   17.292   10.583 -0.000000 0.000000 
1 1 1    0   28   45 f   37.062   6.5629   18.431   5.9443   18.431   5.9443   18.431   5.9443   37.062   9.2814   37.062   9.2814 -0.000000 0.000000 
1 1 1    0   28   46 o   15.717   6.7365   4.5967   5.4211   4.5967   5.4211   4.5967   5.4211   15.717   9.5268   15.717   9.5268 -0.000000 0.000000 
1 1 1    0   29    1 o   19.662   7.1452   5.7460   5.0109   5.7460   5.0109   5.7460   5.0109   19.662   10.105   19.662   10.105 -0.000000 0.000000 
1 1 1    0   29    2 o  184.477   3.4428  341.766   17.936  341.766   17.936  341.766   17.936  184.477   4.8688  184.477   4.8688 -0.000000 0.000000 
1 1 1    0   29    3 o   50.564   3.6804   26.434   5.1635   26.434   5.1635   26.434   5.1635   50.564   5.2049   50.564   5.2049 -0.000000 0.000000 
1 1 1    0   29    4 o  153.668   2.3139  236.697   10.047  236.697   10.047  236.697   10.047  153.668   3.2724  153.668   3.2724 -0.000000 0.000000 
1 1 1    0   29    5 o  132.941   2.2902  177.225   8.5999  177.225   8.5999  177.225   8.5999  132.941   3.2388  132.941   3.2388 -0.000000 0.000000 
1 1 1    0   29    6 o   63.210   3.2368   40.663   5.7261   40.663   5.7261   40.663   5.7261   63.210   4.5775   63.210   4.5775 -0.000000 0.000000 
1 1 1    0   29    7 o   15.583   6.2423   3.2893   4.1861   3.2893   4.1861   3.2893   4.1861   15.583   8.8279   15.583   8.8279 -0.000000 0.000000 
1 1 1    0   29    8 o  162.427   2.7113  264.715   12.441  264.715   12.441  264.715   12.441  162.427   3.8344  162.427   3.8344 -0.000000 0.000000 
1 1 1    0   29    9 o   69.260   2.8071   48.532   5.4613   48.532   5.4613   48.532   5.4613   69.260   3.9699   69.260   3.9699 -0.000000 0.000000 
1 1 1    0   29   10 o  215.943   2.9392  467.868   17.937  467.868   17.937  467.868   17.937  215.943   4.1566  215.943   4.1566 -0.000000 0.000000 
1 1 1    0   29   11 o  164.195   3.2376  270.974   15.010  270.974   15.010  270.974   15.010  164.195   4.5786  164.195   4.5786 -0.000000 0.000000 
1 1 1    0   29   12 o  130.860   3.0365  172.226   11.212  172.226   11.212  172.226   11.212  130.860   4.2942  130.860   4.2942 -0.000000 0.000000 
1 1 1    0   29   13 f   85.838   3.2329   74.528   7.8021   74.528   7.8021   74.528   7.8021   85.838   4.5720   85.838   4.5720 -0.000000 0.000000 
1 1 1    0   29   14 o   71.042   2.6307   50.994   5.2554   50.994   5.2554   50.994   5.2554   71.042   3.7204   71.042   3.7204 -0.000000 0.000000 
1 1 1    0   29   15 o  149.507   2.6184  224.488   11.057  224.488   11.057  224.488   11.057  149.507   3.7030  149.507   3.7030 -0.000000 0.000000 
1 1 1    0   29   16 o   42.951   3.5029   19.260   4.1590   19.260   4.1590   19.260   4.1590   42.951   4.9538   42.951   4.9538 -0.000000 0.000000 
1 1 1    0   29   17 o   49.507   3.1347   25.193   4.3228   25.193   4.3228   25.193   4.3228   49.507   4.4331   49.507   4.4331 -0.000000 0.000000 
1 1 1    0   29   18 o  142.734   2.5630  204.768   10.332  204.768   10.332  204.768   10.332  142.734   3.6246  142.734   3.6246 -0.000000 0.000000 
1 1 1    0   29   19 o  174.399   2.6980  305.780   13.295  305.780   13.295  305.780   13.295  174.399   3.8156  174.399   3.8156 -0.000000 0.000000 
1 1 1    0   29   20 o  201.186   2.9036  407.241   16.508  407.241   16.508  407.241   16.508  201.186   4.1064  201.186   4.1064 -0.000000 0.000000 
1 1 1    0   29   21 o  116.043   2.4724  135.542   8.0986  135.542   8.0986  135.542   8.0986  116.043   3.4965  116.043   3.4965 -0.000000 0.000000 
1 1 1    0   29   22 o   7.3740   3.6251  -1.8928   2.5330  -1.8928   2.5330  -1.8928   2.5330   7.3740   5.1266   7.3740   5.1266 -0.000000 0.000000 
1 1 1    0   29   23 o   24.588   5.3643   7.6363   3.2560   7.6363   3.2560   7.6363   3.2560   24.588   7.5863   24.588   7.5863 -0.000000 0.000000 
1 1 1    0   29   24 f  126.898   2.5175  162.220   9.0202  162.220   9.0202  162.220   9.0202  126.898   3.5603  126.898   3.5603 -0.000000 0.000000 
1 1 1    0   29   25 o  143.342   2.5533  207.008   10.337  207.008   10.337  207.008   10.337  143.342   3.6108  143.342   3.6108 -0.000000 0.000000 
1 1 1    0   29   26 o   60.849   2.6858   37.693   4.5853   37.693   4.5853   37.693   4.5853   60.849   3.7983   60.849   3.7983 -0.000000 0.000000 
1 1 1    0   29   27 o   15.403   5.4352   3.6067   2.8558   3.6067   2.8558   3.6067   2.8558   15.403   7.6866   15.403   7.6866 -0.000000 0.000000 
1 1 1    0   29   28 o  118.024   2.5098  140.673   8.3614  140.673   8.3614  140.673   8.3614  118.024   3.5493  118.024   3.5493 -0.000000 0.000000 
1 1 1    0   29   29 o   28.937   4.5805   9.6940   3.2683   9.6940   3.2683   9.6940   3.2683   28.937   6.4779   28.937   6.4779 -0.000000 0.000000 
1 1 1    0   29   30 o   36.104   3.9505   13.958   3.8172   13.958   3.8172   13.958   3.8172   36.104   5.5868   36.104   5.5868 -0.000000 0.000000 
1 1 1    0   29   31 o   97.218   4.7996   99.003   13.068   99.003   13.068   99.003   13.068   97.218   6.7876   97.218   6.7876 -0.000000 0.000000 
1 1 1    0   29   33 o  104.735   2.5467  111.376   7.5247  111.376   7.5247  111.376   7.5247  104.735   3.6016  104.735   3.6016 -0.000000 0.000000 
1 1 1    0   29   34 o   8.9438   4.0677   0.3122   2.2781   0.3122   2.2781   0.3122   2.2781   8.9438   5.7526   8.9438   5.7526 -0.000000 0.000000 
1 1 1    0   29   35 o   7.8984   3.7219  -0.3682   2.1566  -0.3682   2.1566  -0.3682   2.1566   7.8984   5.2635   7.8984   5.2635 -0.000000 0.000000 
1 1 1    0   29   36 o   13.759   5.6227   2.7855   3.4767   2.7855   3.4767   2.7855   3.4767   13.759   7.9517   13.759   7.9517 -0.000000 0.000000 
1 1 1    0   29   37 o   41.956   3.6333   18.973   4.2049   18.973   4.2049   18.973   4.2049   41.956   5.1382   41.956   5.1382 -0.000000 0.000000 
1 1 1    0   29   38 o   86.322   2.6459   76.458   6.4338   76.458   6.4338   76.458   6.4338   86.322   3.7418   86.322   3.7418 -0.000000 0.000000 
1 1 1    0   29   39 o   37.026   3.8001   14.836   3.8388   14.836   3.8388   14.836   3.8388   37.026   5.3742   37.026   5.3742 -0.000000 0.000000 
1 1 1    0   29   40 o   9.1011   4.2713  -0.1769   2.7845  -0.1769   2.7845  -0.1769   2.7845   9.1011   6.0405   9.1011   6.0405 -0.000000 0.000000 
1 1 1    0   29   41 o   95.843   2.6521   94.727   7.1656   94.727   7.1656   94.727   7.1656   95.843   3.7507   95.843   3.7507 -0.000000 0.000000 
1 1 1    0   29   42 o   7.5548   3.7855  -2.7879   3.0931  -2.7879   3.0931  -2.7879   3.0931   7.5548   5.3535   7.5548   5.3535 -0.000000 0.000000 
1 1 1    0   29   43 o   21.372   8.0342   9.0028   6.4894   9.0028   6.4894   9.0028   6.4894   21.372   11.362   21.372   11.362 -0.000000 0.000000 
1 1 1    0   29   44 o   29.602   7.6402   14.001   5.8749   14.001   5.8749   14.001   5.8749   29.602   10.805   29.602   10.805 -0.000000 0.000000 
1 1 1    0   29   45 o   18.769   7.1333   6.9291   5.1598   6.9291   5.1598   6.9291   5.1598   18.769   10.088   18.769   10.088 -0.000000 0.000000 
1 1 1    0   30    0 o   46.552   5.4424   23.158   6.6558   23.158   6.6558   23.158   6.6558   46.552   7.6967   46.552   7.6967 -0.000000 0.000000 
1 1 1    0   30    1 o  228.232   3.0726  522.650   19.819  522.650   19.819  522.650   19.819  228.232   4.3453  228.232   4.3453 -0.000000 0.000000 
1 1 1    0   30    2 o   40.646   4.0610   17.123   4.5416   17.123   4.5416   17.123   4.5416   40.646   5.7431   40.646   5.7431 -0.000000 0.000000 
1 1 1    0   30    3 o  133.814   2.3184  179.623   8.7629  179.623   8.7629  179.623   8.7629  133.814   3.2787  133.814   3.2787 -0.000000 0.000000 
1 1 1    0   30    4 o   12.510   5.4942   1.2405   3.7909   1.2405   3.7909   1.2405   3.7909   12.510   7.7700   12.510   7.7700 -0.000000 0.000000 
1 1 1    0   30    5 o  113.413   2.2899  129.111   7.3324  129.111   7.3324  129.111   7.3324  113.413   3.2384  113.413   3.2384 -0.000000 0.000000 
1 1 1    0   30    6 o  131.171   2.5766  172.754   9.5430  172.754   9.5430  172.754   9.5430  131.171   3.6438  131.171   3.6438 -0.000000 0.000000 
1 1 1    0   30    7 o   69.901   3.0206   49.524   5.9259   49.524   5.9259   49.524   5.9259   69.901   4.2718   69.901   4.2718 -0.000000 0.000000 
1 1 1    0   30    8 o   65.797   3.7284   44.280   6.8514   44.280   6.8514   44.280   6.8514   65.797   5.2727   65.797   5.2727 -0.000000 0.000000 
1 1 1    0   30    9 o   38.075   5.6029   16.330   5.3213   16.330   5.3213   16.330   5.3213   38.075   7.9236   38.075   7.9236 -0.000000 0.000000 
1 1 1    0   30   10 o  125.925   3.1269  159.612   11.107  159.612   11.107  159.612   11.107  125.925   4.4221  125.925   4.4221 -0.000000 0.000000 
1 1 1    0   30   11 o   13.272   5.5847   2.0277   3.5964   2.0277   3.5964   2.0277   3.5964   13.272   7.8979   13.272   7.8979 -0.000000 0.000000 
1 1 1    0   30   12 o   12.326   5.2083   1.7097   3.1497   1.7097   3.1497   1.7097   3.1497   12.326   7.3657   12.326   7.3657 -0.000000 0.000000 
1 1 1    0   30   13 o  158.650   2.6426  252.786   11.843  252.786   11.843  252.786   11.843  158.650   3.7371  158.650   3.7371 -0.000000 0.000000 
1 1 1    0   30   14 o  248.785   3.1844  622.078   22.391  622.078   22.391  622.078   22.391  248.785   4.5034  248.785   4.5034 -0.000000 0.000000 
1 1 1    0   30   15 o   57.494   2.9733   33.708   4.7835   33.708   4.7835   33.708   4.7835   57.494   4.2049   57.494   4.2049 -0.000000 0.000000 
1 1 1    0   30   16 f   8.3418   4.0727  -1.8843   3.0347  -1.8843   3.0347  -1.8843   3.0347   8.3418   5.7596   8.3418   5.7596 -0.000000 0.000000 
1 1 1    0   30   17 o   20.812   6.0197   6.1419   3.4750   6.1419   3.4750   6.1419   3.4750   20.812   8.5132   20.812   8.5132 -0.000000 0.000000 
1 1 1    0   30   18 o   27.706   5.3074   9.2707   3.5883   9.2707   3.5883   9.2707   3.5883   27.706   7.5059   27.706   7.5059 -0.000000 0.000000 
1 1 1    0   30   19 o  115.145   2.5339  133.493   8.2348  133.493   8.2348  133.493   8.2348  115.145   3.5835  115.145   3.5835 -0.000000 0.000000 
1 1 1    0   30   20 o   50.894   3.0365   26.613   4.3111   26.613   4.3111   26.613   4.3111   50.894   4.2942   50.894   4.2942 -0.000000 0.000000 
1 1 1    0   30   21 o  138.389   2.5869  192.843   10.110  192.843   10.110  192.843   10.110  138.389   3.6584  138.389   3.6584 -0.000000 0.000000 
1 1 1    0   30   22 o  206.462   2.9036  429.493   16.941  429.493   16.941  429.493   16.941  206.462   4.1064  206.462   4.1064 -0.000000 0.000000 
1 1 1    0   30   23 o  121.872   2.4762  149.659   8.5200  149.659   8.5200  149.659   8.5200  121.872   3.5018  121.872   3.5018 -0.000000 0.000000 
1 1 1    0   30   24 o   33.647   3.9537   12.209   3.4901   12.209   3.4901   12.209   3.4901   33.647   5.5913   33.647   5.5913 -0.000000 0.000000 
1 1 1    0   30   25 o   30.290   4.4506   10.400   3.3637   10.400   3.3637   10.400   3.3637   30.290   6.2941   30.290   6.2941 -0.000000 0.000000 
1 1 1    0   30   26 o  146.137   2.6249  215.471   10.834  215.471   10.834  215.471   10.834  146.137   3.7122  146.137   3.7122 -0.000000 0.000000 
1 1 1    0   30   27 o   8.5793   4.0348  -0.4209   2.5046  -0.4209   2.5046  -0.4209   2.5046   8.5793   5.7060   8.5793   5.7060 -0.000000 0.000000 
1 1 1    0   30   28 o   42.430   3.7905   19.166   4.4313   19.166   4.4313   19.166   4.4313   42.430   5.3606   42.430   5.3606 -0.000000 0.000000 
1 1 1    0   30   29 o   41.554   3.7739   18.439   4.3181   18.439   4.3181   18.439   4.3181   41.554   5.3372   41.554   5.3372 -0.000000 0.000000 
1 1 1    0   30   30 o   36.148   6.2127   15.736   5.4994   15.736   5.4994   15.736   5.4994   36.148   8.7861   36.148   8.7861 -0.000000 0.000000 
1 1 1    0   30   31 o   36.955   3.7555   14.454   3.7982   14.454   3.7982   14.454   3.7982   36.955   5.3110   36.955   5.3110 -0.000000 0.000000 
1 1 1    0   30   32 o   27.135   5.0741   8.9999   3.3564   8.9999   3.3564   8.9999   3.3564   27.135   7.1758   27.135   7.1758 -0.000000 0.000000 
1 1 1    0   30   33 o   10.340   4.4597   1.1588   2.4095   1.1588   2.4095   1.1588   2.4095   10.340   6.3070   10.340   6.3070 -0.000000 0.000000 
1 1 1    0   30   34 o   55.494   2.9040   31.879   4.5084   31.879   4.5084   31.879   4.5084   55.494   4.1069   55.494   4.1069 -0.000000 0.000000 
1 1 1    0   30   35 o   25.329   4.9631   8.0232   3.0716   8.0232   3.0716   8.0232   3.0716   25.329   7.0189   25.329   7.0189 -0.000000 0.000000 
1 1 1    0   30   36 o   51.910   3.1183   28.205   4.5149   28.205   4.5149   28.205   4.5149   51.910   4.4099   51.910   4.4099 -0.000000 0.000000 
1 1 1    0   30   37 o   71.730   2.8120   53.106   5.6683   53.106   5.6683   53.106   5.6683   71.730   3.9768   71.730   3.9768 -0.000000 0.000000 
1 1 1    0   30   38 o   15.964   5.9905   4.2301   3.6029   4.2301   3.6029   4.2301   3.6029   15.964   8.4718   15.964   8.4718 -0.000000 0.000000 
1 1 1    0   30   39 o   11.261   4.8477   1.5645   2.8348   1.5645   2.8348   1.5645   2.8348   11.261   6.8557   11.261   6.8557 -0.000000 0.000000 
1 1 1    0   30   40 o   6.8509   3.4291  -2.3687   2.5199  -2.3687   2.5199  -2.3687   2.5199   6.8509   4.8495   6.8509   4.8495 -0.000000 0.000000 
1 1 1    0   30   41 o   15.131   6.3438   3.8045   4.6129   3.8045   4.6129   3.8045   4.6129   15.131   8.9715   15.131   8.9715 -0.000000 0.000000 
1 1 1    0   30   42 o   30.798   6.2498   12.779   4.7150   12.779   4.7150   12.779   4.7150   30.798   8.8385   30.798   8.8385 -0.000000 0.000000 
1 1 1    0   30   43 o   11.859   5.2627   1.7313   3.5801   1.7313   3.5801   1.7313   3.5801   11.859   7.4425   11.859   7.4425 -0.000000 0.000000 
1 1 1    0   30   44 o   10.845   5.3503  -2.5740   5.6752  -2.5740   5.6752  -2.5740   5.6752   10.845   7.5665   10.845   7.5665 -0.000000 0.000000 
1 1 1    0   31    1 f   91.654   2.7451   84.631   7.0889   84.631   7.0889   84.631   7.0889   91.654   3.8822   91.654   3.8822 -0.000000 0.000000 
1 1 1    0   31    2 o  213.771   2.5616  458.209   15.478  458.209   15.478  458.209   15.478  213.771   3.6226  213.771   3.6226 -0.000000 0.000000 
1 1 1    0   31    3 o   12.978   5.6371   1.5252   3.9061   1.5252   3.9061   1.5252   3.9061   12.978   7.9721   12.978   7.9721 -0.000000 0.000000 
1 1 1    0   31    4 o   44.702   3.4089   20.737   4.2219   20.737   4.2219   20.737   4.2219   44.702   4.8209   44.702   4.8209 -0.000000 0.000000 
1 1 1    0   31    5 o  149.451   3.2098  224.649   13.541  224.649   13.541  224.649   13.541  149.451   4.5394  149.451   4.5394 -0.000000 0.000000 
1 1 1    0   31    6 o   6.8784   3.6006 -10.7200   4.3629 -10.7200   4.3629 -10.7200   4.3629   6.8784   5.0920   6.8784   5.0920 -0.000000 0.000000 
1 1 1    0   31    7 o   64.579   3.8845   42.803   6.9967   42.803   6.9967   42.803   6.9967   64.579   5.4935   64.579   5.4935 -0.000000 0.000000 
1 1 1    0   31    8 o   20.603   7.2006   6.3836   4.9934   6.3836   4.9934   6.3836   4.9934   20.603   10.183   20.603   10.183 -0.000000 0.000000 
1 1 1    0   31    9 o   23.282   6.2855   7.4333   3.8824   7.4333   3.8824   7.4333   3.8824   23.282   8.8891   23.282   8.8891 -0.000000 0.000000 
1 1 1    0   31   10 o  130.518   2.5921  171.195   9.5524  171.195   9.5524  171.195   9.5524  130.518   3.6658  130.518   3.6658 -0.000000 0.000000 
1 1 1    0   31   11 o  141.198   2.6053  200.322   10.389  200.322   10.389  200.322   10.389  141.198   3.6844  141.198   3.6844 -0.000000 0.000000 
1 1 1    0   31   12 o  137.473   2.5705  189.919   9.9793  189.919   9.9793  189.919   9.9793  137.473   3.6352  137.473   3.6352 -0.000000 0.000000 
1 1 1    0   31   13 o  116.239   2.4989  135.885   8.1990  135.885   8.1990  135.885   8.1990  116.239   3.5340  116.239   3.5340 -0.000000 0.000000 
1 1 1    0   31   14 o   52.427   3.1184   28.200   4.5611   28.200   4.5611   28.200   4.5611   52.427   4.4101   52.427   4.4101 -0.000000 0.000000 
1 1 1    0   31   15 o   58.618   2.8778   35.011   4.7248   35.011   4.7248   35.011   4.7248   58.618   4.0698   58.618   4.0698 -0.000000 0.000000 
1 1 1    0   31   16 o   44.635   3.3719   20.725   4.1710   20.725   4.1710   20.725   4.1710   44.635   4.7685   44.635   4.7685 -0.000000 0.000000 
1 1 1    0   31   17 o   10.125   4.5919   0.3555   2.8735   0.3555   2.8735   0.3555   2.8735   10.125   6.4939   10.125   6.4939 -0.000000 0.000000 
1 1 1    0   31   18 o  100.787   2.5087  102.398   7.1321  102.398   7.1321  102.398   7.1321  100.787   3.5478  100.787   3.5478 -0.000000 0.000000 
1 1 1    0   31   19 o  134.864   2.5360  183.115   9.6586  183.115   9.6586  183.115   9.6586  134.864   3.5865  134.864   3.5865 -0.000000 0.000000 
1 1 1    0   31   20 o   36.501   3.5115   13.777   3.5696   13.777   3.5696   13.777   3.5696   36.501   4.9661   36.501   4.9661 -0.000000 0.000000 
1 1 1    0   31   21 o  132.111   2.5565  175.864   9.5371  175.864   9.5371  175.864   9.5371  132.111   3.6155  132.111   3.6155 -0.000000 0.000000 
1 1 1    0   31   22 o   13.094   5.1094   2.4783   2.7093   2.4783   2.7093   2.4783   2.7093   13.094   7.2257   13.094   7.2257 -0.000000 0.000000 
1 1 1    0   31   23 o   18.739   5.7704   5.1420   3.1472   5.1420   3.1472   5.1420   3.1472   18.739   8.1606   18.739   8.1606 -0.000000 0.000000 
1 1 1    0   31   24 o   19.614   5.3303   5.3352   2.7849   5.3352   2.7849   5.3352   2.7849   19.614   7.5382   19.614   7.5382 -0.000000 0.000000 
1 1 1    0   31   25 o   11.669   5.0784   1.3052   3.1818   1.3052   3.1818   1.3052   3.1818   11.669   7.1819   11.669   7.1819 -0.000000 0.000000 
1 1 1    0   31   26 o   42.289   3.9999   18.620   4.7370   18.620   4.7370   18.620   4.7370   42.289   5.6568   42.289   5.6568 -0.000000 0.000000 
1 1 1    0   31   27 o   9.3219   4.3533  -0.2728   2.8456  -0.2728   2.8456  -0.2728   2.8456   9.3219   6.1565   9.3219   6.1565 -0.000000 0.000000 
1 1 1    0   31   28 o   12.545   5.1043   2.1703   2.8488   2.1703   2.8488   2.1703   2.8488   12.545   7.2186   12.545   7.2186 -0.000000 0.000000 
1 1 1    0   31   29 o  111.833   3.3843  128.022   10.663  128.022   10.663  128.022   10.663  111.833   4.7861  111.833   4.7861 -0.000000 0.000000 
1 1 1    0   31   30 o  148.024   2.6538  222.143   11.095  222.143   11.095  222.143   11.095  148.024   3.7531  148.024   3.7531 -0.000000 0.000000 
1 1 1    0   31   31 o   10.582   4.5802   1.1752   2.5608   1.1752   2.5608   1.1752   2.5608   10.582   6.4774   10.582   6.4774 -0.000000 0.000000 
1 1 1    0   31   32 o   10.506   4.5516   1.1662   2.5337   1.1662   2.5337   1.1662   2.5337   10.506   6.4370   10.506   6.4370 -0.000000 0.000000 
1 1 1    0   31   33 o   55.873   2.8007   32.234   4.3812   32.234   4.3812   32.234   4.3812   55.873   3.9608   55.873   3.9608 -0.000000 0.000000 
1 1 1    0   31   34 o   57.622   2.8067   34.333   4.5304   34.333   4.5304   34.333   4.5304   57.622   3.9693   57.622   3.9693 -0.000000 0.000000 
1 1 1    0   31   35 o   58.525   2.9358   35.538   4.8105   35.538   4.8105   35.538   4.8105   58.525   4.1518   58.525   4.1518 -0.000000 0.000000 
1 1 1    0   31   36 o   91.692   2.5635   86.089   6.6257   86.089   6.6257   86.089   6.6257   91.692   3.6253   91.692   3.6253 -0.000000 0.000000 
1 1 1    0   31   37 o   13.906   5.3667   3.1003   2.9570   3.1003   2.9570   3.1003   2.9570   13.906   7.5896   13.906   7.5896 -0.000000 0.000000 
1 1 1    0   31   38 o   11.410   5.1253   1.0979   3.5054   1.0979   3.5054   1.0979   3.5054   11.410   7.2483   11.410   7.2483 -0.000000 0.000000 
1 1 1    0   31   39 o   26.341   5.6999   9.2705   3.7026   9.2705   3.7026   9.2705   3.7026   26.341   8.0609   26.341   8.0609 -0.000000 0.000000 
1 1 1    0   31   40 o   22.895   5.8201   7.5932   3.4399   7.5932   3.4399   7.5932   3.4399   22.895   8.2309   22.895   8.2309 -0.000000 0.000000 
1 1 1    0   31   41 o   32.043   4.5274   12.124   3.6461   12.124   3.6461   12.124   3.6461   32.043   6.4027   32.043   6.4027 -0.000000 0.000000 
1 1 1    0   31   42 o   13.509   5.6035   3.0332   3.5368   3.0332   3.5368   3.0332   3.5368   13.509   7.9246   13.509   7.9246 -0.000000 0.000000 
1 1 1    0   31   43 o   36.012   4.6549   15.352   4.2941   15.352   4.2941   15.352   4.2941   36.012   6.5831   36.012   6.5831 -0.000000 0.000000 
1 1 1    0   32    1 o   95.553   3.3696   92.360   9.0586   92.360   9.0586   92.360   9.0586   95.553   4.7653   95.553   4.7653 -0.000000 0.000000 
1 1 1    0   32    2 o   86.386   2.8267   75.323   6.8750   75.323   6.8750   75.323   6.8750   86.386   3.9976   86.386   3.9976 -0.000000 0.000000 
1 1 1    0   32    3 o   20.095   6.6696   6.0152   4.2220   6.0152   4.2220   6.0152   4.2220   20.095   9.4323   20.095   9.4323 -0.000000 0.000000 
1 1 1    0   32    4 o  176.139   2.7601  311.608   13.736  311.608   13.736  311.608   13.736  176.139   3.9034  176.139   3.9034 -0.000000 0.000000 
1 1 1    0   32    5 o   44.276   4.3870   20.351   5.3585   20.351   5.3585   20.351   5.3585   44.276   6.2041   44.276   6.2041 -0.000000 0.000000 
1 1 1    0   32    6 o   92.755   3.3463   87.084   8.7306   87.084   8.7306   87.084   8.7306   92.755   4.7324   92.755   4.7324 -0.000000 0.000000 
1 1 1    0   32    7 o   91.554   2.6216   84.468   6.7647   84.468   6.7647   84.468   6.7647   91.554   3.7076   91.554   3.7076 -0.000000 0.000000 
1 1 1    0   32    8 o   11.777   5.3553   0.3914   3.9463   0.3914   3.9463   0.3914   3.9463   11.777   7.5735   11.777   7.5735 -0.000000 0.000000 
1 1 1    0   32    9 o   14.654   5.7821   3.0224   3.5230   3.0224   3.5230   3.0224   3.5230   14.654   8.1771   14.654   8.1771 -0.000000 0.000000 
1 1 1    0   32   10 o   16.334   6.1506   3.9529   3.8081   3.9529   3.8081   3.9529   3.8081   16.334   8.6983   16.334   8.6983 -0.000000 0.000000 
1 1 1    0   32   11 o   61.394   2.9487   38.379   5.0723   38.379   5.0723   38.379   5.0723   61.394   4.1701   61.394   4.1701 -0.000000 0.000000 
1 1 1    0   32   12 o   11.942   5.1407   1.4336   3.1873   1.4336   3.1873   1.4336   3.1873   11.942   7.2700   11.942   7.2700 -0.000000 0.000000 
1 1 1    0   32   13 o   6.6182   3.3734  -3.9676   2.7864  -3.9676   2.7864  -3.9676   2.7864   6.6182   4.7707   6.6182   4.7707 -0.000000 0.000000 
1 1 1    0   32   14 o   12.043   5.2339   1.3454   3.3708   1.3454   3.3708   1.3454   3.3708   12.043   7.4019   12.043   7.4019 -0.000000 0.000000 
1 1 1    0   32   15 o   38.863   3.6008   15.502   3.9457   15.502   3.9457   15.502   3.9457   38.863   5.0922   38.863   5.0922 -0.000000 0.000000 
1 1 1    0   32   16 o   36.921   3.9652   14.415   3.9397   14.415   3.9397   14.415   3.9397   36.921   5.6077   36.921   5.6077 -0.000000 0.000000 
1 1 1    0   32   17 o   48.939   3.3095   24.785   4.5036   24.785   4.5036   24.785   4.5036   48.939   4.6804   48.939   4.6804 -0.000000 0.000000 
1 1 1    0   32   18 o   53.019   2.9140   28.791   4.3178   28.791   4.3178   28.791   4.3178   53.019   4.1210   53.019   4.1210 -0.000000 0.000000 
1 1 1    0   32   19 o   25.432   5.6633   8.2573   3.5679   8.2573   3.5679   8.2573   3.5679   25.432   8.0091   25.432   8.0091 -0.000000 0.000000 
1 1 1    0   32   20 o   92.189   2.6037   85.886   6.7657   85.886   6.7657   85.886   6.7657   92.189   3.6822   92.189   3.6822 -0.000000 0.000000 
1 1 1    0   32   21 o   41.216   3.3609   17.821   3.8292   17.821   3.8292   17.821   3.8292   41.216   4.7530   41.216   4.7530 -0.000000 0.000000 
1 1 1    0   32   22 o   18.769   5.8969   5.2121   3.2867   5.2121   3.2867   5.2121   3.2867   18.769   8.3395   18.769   8.3395 -0.000000 0.000000 
1 1 1    0   32   23 o   83.537   2.5379   70.636   5.9726   70.636   5.9726   70.636   5.9726   83.537   3.5891   83.537   3.5891 -0.000000 0.000000 
1 1 1    0   32   24 o   45.562   3.6029   21.839   4.5425   21.839   4.5425   21.839   4.5425   45.562   5.0953   45.562   5.0953 -0.000000 0.000000 
1 1 1    0   32   25 o   11.654   4.9042   1.6444   2.7738   1.6444   2.7738   1.6444   2.7738   11.654   6.9356   11.654   6.9356 -0.000000 0.000000 
1 1 1    0   32   26 o   12.296   5.2599   1.7148   3.2907   1.7148   3.2907   1.7148   3.2907   12.296   7.4386   12.296   7.4386 -0.000000 0.000000 
1 1 1    0   32   27 o   51.921   2.7526   27.699   3.9972   27.699   3.9972   27.699   3.9972   51.921   3.8928   51.921   3.8928 -0.000000 0.000000 
1 1 1    0   32   28 o   36.625   6.3234   16.261   5.6693   16.261   5.6693   16.261   5.6693   36.625   8.9427   36.625   8.9427 -0.000000 0.000000 
1 1 1    0   32   29 o   39.476   3.5121   16.630   3.8206   16.630   3.8206   16.630   3.8206   39.476   4.9669   39.476   4.9669 -0.000000 0.000000 
1 1 1    0   32   30 o   9.6122   4.4698  -0.0935   2.9577  -0.0935   2.9577  -0.0935   2.9577   9.6122   6.3212   9.6122   6.3212 -0.000000 0.000000 
1 1 1    0   32   31 o   29.276   4.2509   9.8373   3.1118   9.8373   3.1118   9.8373   3.1118   29.276   6.0117   29.276   6.0117 -0.000000 0.000000 
1 1 1    0   32   32 o   9.7685   4.3161   0.8151   2.3760   0.8151   2.3760   0.8151   2.3760   9.7685   6.1039   9.7685   6.1039 -0.000000 0.000000 
1 1 1    0   32   33 o   16.507   5.5844   4.3071   2.9731   4.3071   2.9731   4.3071   2.9731   16.507   7.8975   16.507   7.8975 -0.000000 0.000000 
1 1 1    0   32   34 o   74.589   2.7928   57.253   5.8570   57.253   5.8570   57.253   5.8570   74.589   3.9496   74.589   3.9496 -0.000000 0.000000 
1 1 1    0   32   35 o   60.699   3.0136   38.367   5.1223   38.367   5.1223   38.367   5.1223   60.699   4.2618   60.699   4.2618 -0.000000 0.000000 
1 1 1    0   32   36 o   10.786   4.7056   1.2784   2.7449   1.2784   2.7449   1.2784   2.7449   10.786   6.6547   10.786   6.6547 -0.000000 0.000000 
1 1 1    0   32   37 o   25.071   5.5251   8.3817   3.4243   8.3817   3.4243   8.3817   3.4243   25.071   7.8137   25.071   7.8137 -0.000000 0.000000 
1 1 1    0   32   38 o   18.671   6.3760   5.8521   3.8848   5.8521   3.8848   5.8521   3.8848   18.671   9.0170   18.671   9.0170 -0.000000 0.000000 
1 1 1    0   32   39 o   10.391   4.8082   0.3982   3.3733   0.3982   3.3733   0.3982   3.3733   10.391   6.7998   10.391   6.7998 -0.000000 0.000000 
1 1 1    0   32   40 o   22.518   5.5982   7.2260   3.2274   7.2260   3.2274   7.2260   3.2274   22.518   7.9170   22.518   7.9170 -0.000000 0.000000 
1 1 1    0   32   41 o   8.1011   3.9124  -0.8677   2.6535  -0.8677   2.6535  -0.8677   2.6535   8.1011   5.5329   8.1011   5.5329 -0.000000 0.000000 
1 1 1    0   32   42 o   16.825   6.0086   5.0040   3.5079   5.0040   3.5079   5.0040   3.5079   16.825   8.4975   16.825   8.4975 -0.000000 0.000000 
1 1 1    0   33    1 o   52.120   7.3756   30.686   9.6589   30.686   9.6589   30.686   9.6589   52.120   10.431   52.120   10.431 -0.000000 0.000000 
1 1 1    0   33    2 o  118.777   2.6598  141.964   8.9160  141.964   8.9160  141.964   8.9160  118.777   3.7615  118.777   3.7615 -0.000000 0.000000 
1 1 1    0   33    3 o   78.281   2.9639   62.055   6.5227   62.055   6.5227   62.055   6.5227   78.281   4.1915   78.281   4.1915 -0.000000 0.000000 
1 1 1    0   33    4 o  108.057   2.6815  117.597   8.1734  117.597   8.1734  117.597   8.1734  108.057   3.7922  108.057   3.7922 -0.000000 0.000000 
1 1 1    0   33    5 o  115.881   2.5895  135.133   8.4686  135.133   8.4686  135.133   8.4686  115.881   3.6621  115.881   3.6621 -0.000000 0.000000 
1 1 1    0   33    6 o   42.578   3.8906   18.550   4.6924   18.550   4.6924   18.550   4.6924   42.578   5.5021   42.578   5.5021 -0.000000 0.000000 
1 1 1    0   33    7 o   97.717   2.6059   96.239   7.1800   96.239   7.1800   96.239   7.1800   97.717   3.6853   97.717   3.6853 -0.000000 0.000000 
1 1 1    0   33    8 o   13.843   5.7103   2.4448   3.6406   2.4448   3.6406   2.4448   3.6406   13.843   8.0756   13.843   8.0756 -0.000000 0.000000 
1 1 1    0   33    9 o   94.414   2.5868   89.880   6.8854   89.880   6.8854   89.880   6.8854   94.414   3.6583   94.414   3.6583 -0.000000 0.000000 
1 1 1    0   33   10 o  163.667   2.7054  269.458   12.508  269.458   12.508  269.458   12.508  163.667   3.8259  163.667   3.8259 -0.000000 0.000000 
1 1 1    0   33   11 o   40.458   3.8392   17.378   4.2697   17.378   4.2697   17.378   4.2697   40.458   5.4294   40.458   5.4294 -0.000000 0.000000 
1 1 1    0   33   12 o   17.307   5.8635   4.5037   3.2789   4.5037   3.2789   4.5037   3.2789   17.307   8.2922   17.307   8.2922 -0.000000 0.000000 
1 1 1    0   33   13 o   48.256   3.2417   24.077   4.3505   24.077   4.3505   24.077   4.3505   48.256   4.5844   48.256   4.5844 -0.000000 0.000000 
1 1 1    0   33   14 o   42.691   3.8296   19.276   4.5038   19.276   4.5038   19.276   4.5038   42.691   5.4159   42.691   5.4159 -0.000000 0.000000 
1 1 1    0   33   15 o   46.073   3.1397   21.961   4.0215   21.961   4.0215   21.961   4.0215   46.073   4.4402   46.073   4.4402 -0.000000 0.000000 
1 1 1    0   33   16 o  103.289   2.5452  107.605   7.4159  107.605   7.4159  107.605   7.4159  103.289   3.5994  103.289   3.5994 -0.000000 0.000000 
1 1 1    0   33   17 o   39.695   3.7589   16.767   4.1019   16.767   4.1019   16.767   4.1019   39.695   5.3159   39.695   5.3159 -0.000000 0.000000 
1 1 1    0   33   18 o  107.957   2.5141  117.557   7.6585  117.557   7.6585  117.557   7.6585  107.957   3.5555  107.957   3.5555 -0.000000 0.000000 
1 1 1    0   33   19 o  116.685   2.5483  137.328   8.3924  137.328   8.3924  137.328   8.3924  116.685   3.6038  116.685   3.6038 -0.000000 0.000000 
1 1 1    0   33   20 o   40.554   3.4423   17.323   3.8534   17.323   3.8534   17.323   3.8534   40.554   4.8681   40.554   4.8681 -0.000000 0.000000 
1 1 1    0   33   21 o  209.457   3.0013  443.295   17.765  443.295   17.765  443.295   17.765  209.457   4.2445  209.457   4.2445 -0.000000 0.000000 
1 1 1    0   33   22 o   40.675   3.8257   17.170   4.3659   17.170   4.3659   17.170   4.3659   40.675   5.4103   40.675   5.4103 -0.000000 0.000000 
1 1 1    0   33   23 o   23.445   5.6882   7.3194   3.3843   7.3194   3.3843   7.3194   3.3843   23.445   8.0444   23.445   8.0444 -0.000000 0.000000 
1 1 1    0   33   24 o   43.450   3.5909   19.959   4.3110   19.959   4.3110   19.959   4.3110   43.450   5.0784   43.450   5.0784 -0.000000 0.000000 
1 1 1    0   33   25 o   48.308   2.9279   24.123   3.9443   24.123   3.9443   24.123   3.9443   48.308   4.1407   48.308   4.1407 -0.000000 0.000000 
1 1 1    0   33   26 o   42.578   3.3623   19.107   3.9617   19.107   3.9617   19.107   3.9617   42.578   4.7550   42.578   4.7550 -0.000000 0.000000 
1 1 1    0   33   27 o   10.514   4.6828   0.7875   2.8669   0.7875   2.8669   0.7875   2.8669   10.514   6.6224   10.514   6.6224 -0.000000 0.000000 
1 1 1    0   33   28 o   26.240   7.5385   10.296   5.4607   10.296   5.4607   10.296   5.4607   26.240   10.661   26.240   10.661 -0.000000 0.000000 
1 1 1    0   33   29 o   24.904   5.9414   8.3698   3.7327   8.3698   3.7327   8.3698   3.7327   24.904   8.4024   24.904   8.4024 -0.000000 0.000000 
1 1 1    0   33   30 o   11.528   4.9255   1.5884   2.8777   1.5884   2.8777   1.5884   2.8777   11.528   6.9657   11.528   6.9657 -0.000000 0.000000 
1 1 1    0   33   31 o   12.529   5.1470   2.2112   2.9381   2.2112   2.9381   2.2112   2.9381   12.529   7.2789   12.529   7.2789 -0.000000 0.000000 
1 1 1    0   33   32 o   16.295   5.3680   4.1416   2.7326   4.1416   2.7326   4.1416   2.7326   16.295   7.5916   16.295   7.5916 -0.000000 0.000000 
1 1 1    0   33   33 o   75.723   3.0622   59.349   6.5137   59.349   6.5137   59.349   6.5137   75.723   4.3306   75.723   4.3306 -0.000000 0.000000 
1 1 1    0   33   34 o   35.162   4.2598   13.852   3.8981   13.852   3.8981   13.852   3.8981   35.162   6.0243   35.162   6.0243 -0.000000 0.000000 
1 1 1    0   33   35 o   12.614   5.3006   2.2350   3.2326   2.2350   3.2326   2.2350   3.2326   12.614   7.4962   12.614   7.4962 -0.000000 0.000000 
1 1 1    0   33   36 o   53.745   3.4837   30.802   5.2123   30.802   5.2123   30.802   5.2123   53.745   4.9267   53.745   4.9267 -0.000000 0.000000 
1 1 1    0   33   37 o   21.421   6.4903   7.2910   3.9940   7.2910   3.9940   7.2910   3.9940   21.421   9.1787   21.421   9.1787 -0.000000 0.000000 
1 1 1    0   33   38 o   11.559   5.0936   1.5705   3.2808   1.5705   3.2808   1.5705   3.2808   11.559   7.2034   11.559   7.2034 -0.000000 0.000000 
1 1 1    0   33   39 o   46.108   3.6183   23.209   4.6178   23.209   4.6178   23.209   4.6178   46.108   5.1171   46.108   5.1171 -0.000000 0.000000 
1 1 1    0   33   40 o   12.603   5.4873   2.2778   3.7185   2.2778   3.7185   2.2778   3.7185   12.603   7.7602   12.603   7.7602 -0.000000 0.000000 
1 1 1    0   33   41 o   5.8567   3.0422  -5.4759   2.8255  -5.4759   2.8255  -5.4759   2.8255   5.8567   4.3023   5.8567   4.3023 -0.000000 0.000000 
1 1 1    0   34    0 o   22.987   7.9895   7.9459   6.1342   7.9459   6.1342   7.9459   6.1342   22.987   11.299   22.987   11.299 -0.000000 0.000000 
1 1 1    0   34    1 o   22.267   6.8944   7.2625   4.4927   7.2625   4.4927   7.2625   4.4927   22.267   9.7502   22.267   9.7502 -0.000000 0.000000 
1 1 1    0   34    2 o   65.833   3.5808   44.418   6.5897   44.418   6.5897   44.418   6.5897   65.833   5.0641   65.833   5.0641 -0.000000 0.000000 
1 1 1    0   34    3 o   61.910   5.9012   41.117   10.041   41.117   10.041   41.117   10.041   61.910   8.3455   61.910   8.3455 -0.000000 0.000000 
1 1 1    0   34    4 o  109.523   3.3309  121.394   10.277  121.394   10.277  121.394   10.277  109.523   4.7105  109.523   4.7105 -0.000000 0.000000 
1 1 1    0   34    5 o  192.686   3.5345  374.787   19.234  374.787   19.234  374.787   19.234  192.686   4.9985  192.686   4.9985 -0.000000 0.000000 
1 1 1    0   34    6 o   55.025   4.1517   31.607   6.3314   31.607   6.3314   31.607   6.3314   55.025   5.8714   55.025   5.8714 -0.000000 0.000000 
1 1 1    0   34    7 o   92.433   3.4818   86.808   9.0484   86.808   9.0484   86.808   9.0484   92.433   4.9240   92.433   4.9240 -0.000000 0.000000 
1 1 1    0   34    8 o   65.923   4.0218   44.873   7.3921   44.873   7.3921   44.873   7.3921   65.923   5.6876   65.923   5.6876 -0.000000 0.000000 
1 1 1    0   34    9 o  105.410   2.5932  112.032   7.7109  112.032   7.7109  112.032   7.7109  105.410   3.6673  105.410   3.6673 -0.000000 0.000000 
1 1 1    0   34   10 o   84.993   2.6105   72.997   6.2500   72.997   6.2500   72.997   6.2500   84.993   3.6918   84.993   3.6918 -0.000000 0.000000 
1 1 1    0   34   11 o   14.263   5.5972   2.9188   3.2770   2.9188   3.2770   2.9188   3.2770   14.263   7.9157   14.263   7.9157 -0.000000 0.000000 
1 1 1    0   34   12 o   34.426   4.8263   13.288   4.1823   13.288   4.1823   13.288   4.1823   34.426   6.8254   34.426   6.8254 -0.000000 0.000000 
1 1 1    0   34   13 o   9.6672   4.6149  -1.2583   3.5424  -1.2583   3.5424  -1.2583   3.5424   9.6672   6.5265   9.6672   6.5265 -0.000000 0.000000 
1 1 1    0   34   14 o  101.793   2.6083  104.601   7.4882  104.601   7.4882  104.601   7.4882  101.793   3.6887  101.793   3.6887 -0.000000 0.000000 
1 1 1    0   34   15 o   21.324   6.3507   6.5927   3.8376   6.5927   3.8376   6.5927   3.8376   21.324   8.9812   21.324   8.9812 -0.000000 0.000000 
1 1 1    0   34   16 o   23.807   5.5787   7.3819   3.3297   7.3819   3.3297   7.3819   3.3297   23.807   7.8894   23.807   7.8894 -0.000000 0.000000 
1 1 1    0   34   17 f   81.547   2.6579   67.344   6.1025   67.344   6.1025   67.344   6.1025   81.547   3.7588   81.547   3.7588 -0.000000 0.000000 
1 1 1    0   34   18 o   80.693   3.3962   66.507   7.6942   66.507   7.6942   66.507   7.6942   80.693   4.8029   80.693   4.8029 -0.000000 0.000000 
1 1 1    0   34   19 o   45.192   3.3682   21.327   4.2203   21.327   4.2203   21.327   4.2203   45.192   4.7634   45.192   4.7634 -0.000000 0.000000 
1 1 1    0   34   20 o   27.556   6.5020   10.052   4.5026   10.052   4.5026   10.052   4.5026   27.556   9.1953   27.556   9.1953 -0.000000 0.000000 
1 1 1    0   34   21 o   48.220   3.5946   24.375   4.8056   24.375   4.8056   24.375   4.8056   48.220   5.0835   48.220   5.0835 -0.000000 0.000000 
1 1 1    0   34   22 o   55.668   2.8095   31.779   4.3783   31.779   4.3783   31.779   4.3783   55.668   3.9732   55.668   3.9732 -0.000000 0.000000 
1 1 1    0   34   23 o   48.850   3.0529   24.725   4.1556   24.725   4.1556   24.725   4.1556   48.850   4.3175   48.850   4.3175 -0.000000 0.000000 
1 1 1    0   34   24 o   28.886   5.0973   9.9917   3.5990   9.9917   3.5990   9.9917   3.5990   28.886   7.2086   28.886   7.2086 -0.000000 0.000000 
1 1 1    0   34   25 o   26.946   7.3610   10.508   5.3004   10.508   5.3004   10.508   5.3004   26.946   10.410   26.946   10.410 -0.000000 0.000000 
1 1 1    0   34   26 o   26.572   5.3086   8.8131   3.4512   8.8131   3.4512   8.8131   3.4512   26.572   7.5075   26.572   7.5075 -0.000000 0.000000 
1 1 1    0   34   27 o   82.016   3.6510   69.822   8.4004   69.822   8.4004   69.822   8.4004   82.016   5.1634   82.016   5.1634 -0.000000 0.000000 
1 1 1    0   34   28 o   17.202   6.0663   4.7212   3.5566   4.7212   3.5566   4.7212   3.5566   17.202   8.5791   17.202   8.5791 -0.000000 0.000000 
1 1 1    0   34   29 o   16.254   5.6665   4.1779   3.0893   4.1779   3.0893   4.1779   3.0893   16.254   8.0136   16.254   8.0136 -0.000000 0.000000 
1 1 1    0   34   30 o   33.302   4.3367   12.513   3.6932   12.513   3.6932   12.513   3.6932   33.302   6.1330   33.302   6.1330 -0.000000 0.000000 
1 1 1    0   34   31 o   41.079   3.6188   18.209   4.0979   18.209   4.0979   18.209   4.0979   41.079   5.1177   41.079   5.1177 -0.000000 0.000000 
1 1 1    0   34   32 o   77.032   2.7510   61.040   5.9615   61.040   5.9615   61.040   5.9615   77.032   3.8905   77.032   3.8905 -0.000000 0.000000 
1 1 1    0   34   33 o   14.011   5.6586   3.0451   3.4720   3.0451   3.4720   3.0451   3.4720   14.011   8.0025   14.011   8.0025 -0.000000 0.000000 
1 1 1    0   34   34 o   14.818   5.7333   3.5926   3.3818   3.5926   3.3818   3.5926   3.3818   14.818   8.1081   14.818   8.1081 -0.000000 0.000000 
1 1 1    0   34   35 o   15.597   5.8803   4.0545   3.4841   4.0545   3.4841   4.0545   3.4841   15.597   8.3160   15.597   8.3160 -0.000000 0.000000 
1 1 1    0   34   36 o   9.1740   4.3531  -0.5296   3.0671  -0.5296   3.0671  -0.5296   3.0671   9.1740   6.1562   9.1740   6.1562 -0.000000 0.000000 
1 1 1    0   34   37 o   11.257   4.8935   1.5891   2.9477   1.5891   2.9477   1.5891   2.9477   11.257   6.9204   11.257   6.9204 -0.000000 0.000000 
1 1 1    0   34   38 o   14.936   5.7851   3.8062   3.4462   3.8062   3.4462   3.8062   3.4462   14.936   8.1814   14.936   8.1814 -0.000000 0.000000 
1 1 1    0   34   39 o   36.666   4.4677   15.669   4.2570   15.669   4.2570   15.669   4.2570   36.666   6.3182   36.666   6.3182 -0.000000 0.000000 
1 1 1    0   34   40 o   24.508   6.4043   9.1677   4.1004   9.1677   4.1004   9.1677   4.1004   24.508   9.0571   24.508   9.0571 -0.000000 0.000000 
1 1 1    0   35    1 o   10.401   4.9287  -1.0593   3.9075  -1.0593   3.9075  -1.0593   3.9075   10.401   6.9703   10.401   6.9703 -0.000000 0.000000 
1 1 1    0   35    2 o  100.344   4.4986  103.319   12.662  103.319   12.662  103.319   12.662  100.344   6.3620  100.344   6.3620 -0.000000 0.000000 
1 1 1    0   35    3 o   84.083   4.6921   73.098   11.023   73.098   11.023   73.098   11.023   84.083   6.6357   84.083   6.6357 -0.000000 0.000000 
1 1 1    0   35    4 o   23.671   6.6303   7.8987   4.2591   7.8987   4.2591   7.8987   4.2591   23.671   9.3767   23.671   9.3767 -0.000000 0.000000 
1 1 1    0   35    5 o   12.494   5.5622   1.0263   4.0390   1.0263   4.0390   1.0263   4.0390   12.494   7.8662   12.494   7.8662 -0.000000 0.000000 
1 1 1    0   35    6 o   36.357   4.1690   14.174   4.0030   14.174   4.0030   14.174   4.0030   36.357   5.8958   36.357   5.8958 -0.000000 0.000000 
1 1 1    0   35    7 o   43.542   3.6865   19.942   4.4314   19.942   4.4314   19.942   4.4314   43.542   5.2135   43.542   5.2135 -0.000000 0.000000 
1 1 1    0   35    8 o   17.995   7.0247   4.7696   5.1243   4.7696   5.1243   4.7696   5.1243   17.995   9.9344   17.995   9.9344 -0.000000 0.000000 
1 1 1    0   35    9 o  110.944   3.3274  124.779   10.401  124.779   10.401  124.779   10.401  110.944   4.7056  110.944   4.7056 -0.000000 0.000000 
1 1 1    0   35   10 o   26.327   7.7321   10.084   5.7074   10.084   5.7074   10.084   5.7074   26.327   10.935   26.327   10.935 -0.000000 0.000000 
1 1 1    0   35   11 o   74.679   3.5505   57.102   7.4306   57.102   7.4306   57.102   7.4306   74.679   5.0212   74.679   5.0212 -0.000000 0.000000 
1 1 1    0   35   12 o  133.677   3.3500  181.077   12.631  181.077   12.631  181.077   12.631  133.677   4.7376  133.677   4.7376 -0.000000 0.000000 
1 1 1    0   35   13 o   24.655   7.8898   9.2085   5.8837   9.2085   5.8837   9.2085   5.8837   24.655   11.158   24.655   11.158 -0.000000 0.000000 
1 1 1    0   35   14 o  144.396   3.3568  211.276   13.677  211.276   13.677  211.276   13.677  144.396   4.7473  144.396   4.7473 -0.000000 0.000000 
1 1 1    0   35   15 o  106.193   3.3308  114.591   9.9620  114.591   9.9620  114.591   9.9620  106.193   4.7105  106.193   4.7105 -0.000000 0.000000 
1 1 1    0   35   16 o   21.660   7.4091   7.2643   5.2477   7.2643   5.2477   7.2643   5.2477   21.660   10.478   21.660   10.478 -0.000000 0.000000 
1 1 1    0   35   17 o   21.659   7.7048   7.3827   5.7567   7.3827   5.7567   7.3827   5.7567   21.659   10.896   21.659   10.896 -0.000000 0.000000 
1 1 1    0   35   18 o  160.327   3.4049  261.302   15.410  261.302   15.410  261.302   15.410  160.327   4.8152  160.327   4.8152 -0.000000 0.000000 
1 1 1    0   35   19 o   90.936   3.1989   84.345   8.1845   84.345   8.1845   84.345   8.1845   90.936   4.5240   90.936   4.5240 -0.000000 0.000000 
1 1 1    0   35   20 o   95.852   2.5854   93.094   6.9870   93.094   6.9870   93.094   6.9870   95.852   3.6562   95.852   3.6562 -0.000000 0.000000 
1 1 1    0   35   21 o   24.712   6.1592   8.2903   3.9003   8.2903   3.9003   8.2903   3.9003   24.712   8.7104   24.712   8.7104 -0.000000 0.000000 
1 1 1    0   35   22 o   10.310   4.7249   0.2129   3.1623   0.2129   3.1623   0.2129   3.1623   10.310   6.6820   10.310   6.6820 -0.000000 0.000000 
1 1 1    0   35   23 o   8.0055   3.8547  -1.0746   2.5480  -1.0746   2.5480  -1.0746   2.5480   8.0055   5.4513   8.0055   5.4513 -0.000000 0.000000 
1 1 1    0   35   24 o   27.482   4.7336   8.9858   3.1850   8.9858   3.1850   8.9858   3.1850   27.482   6.6943   27.482   6.6943 -0.000000 0.000000 
1 1 1    0   35   25 o   31.700   4.2204   11.283   3.4042   11.283   3.4042   11.283   3.4042   31.700   5.9685   31.700   5.9685 -0.000000 0.000000 
1 1 1    0   35   26 o   35.876   7.1438   16.618   6.2691   16.618   6.2691   16.618   6.2691   35.876   10.103   35.876   10.103 -0.000000 0.000000 
1 1 1    0   35   27 o   14.414   5.5538   3.2338   3.1628   3.2338   3.1628   3.2338   3.1628   14.414   7.8543   14.414   7.8543 -0.000000 0.000000 
1 1 1    0   35   28 o   42.625   3.8099   19.607   4.4743   19.607   4.4743   19.607   4.4743   42.625   5.3880   42.625   5.3880 -0.000000 0.000000 
1 1 1    0   35   29 o   18.267   5.7665   5.1507   3.1429   5.1507   3.1429   5.1507   3.1429   18.267   8.1550   18.267   8.1550 -0.000000 0.000000 
1 1 1    0   35   30 o   41.141   3.5028   18.181   3.9775   18.181   3.9775   18.181   3.9775   41.141   4.9537   41.141   4.9537 -0.000000 0.000000 
1 1 1    0   35   31 o   11.547   4.9635   1.6108   2.9622   1.6108   2.9622   1.6108   2.9622   11.547   7.0194   11.547   7.0194 -0.000000 0.000000 
1 1 1    0   35   32 o   63.776   2.9427   42.305   5.2620   42.305   5.2620   42.305   5.2620   63.776   4.1616   63.776   4.1616 -0.000000 0.000000 
1 1 1    0   35   33 o   37.788   4.3127   15.948   4.3096   15.948   4.3096   15.948   4.3096   37.788   6.0991   37.788   6.0991 -0.000000 0.000000 
1 1 1    0   35   34 o   12.246   5.3212   1.8430   3.4831   1.8430   3.4831   1.8430   3.4831   12.246   7.5254   12.246   7.5254 -0.000000 0.000000 
1 1 1    0   35   35 o   25.382   5.5833   8.6699   3.5022   8.6699   3.5022   8.6699   3.5022   25.382   7.8960   25.382   7.8960 -0.000000 0.000000 
1 1 1    0   35   36 o   21.568   6.0756   7.1676   3.5685   7.1676   3.5685   7.1676   3.5685   21.568   8.5922   21.568   8.5922 -0.000000 0.000000 
1 1 1    0   35   37 o   55.717   3.0474   32.866   4.7457   32.866   4.7457   32.866   4.7457   55.717   4.3096   55.717   4.3096 -0.000000 0.000000 
1 1 1    0   35   38 o   18.715   5.8917   5.7861   3.2809   5.7861   3.2809   5.7861   3.2809   18.715   8.3321   18.715   8.3321 -0.000000 0.000000 
1 1 1    0   35   39 o   12.985   5.5040   2.6561   3.5357   2.6561   3.5357   2.6561   3.5357   12.985   7.7839   12.985   7.7839 -0.000000 0.000000 
1 1 1    0   36    0 o  159.190   3.3217  255.159   14.927  255.159   14.927  255.159   14.927  159.190   4.6976  159.190   4.6976 -0.000000 0.000000 
1 1 1    0   36    1 o  106.248   2.2998  113.667   6.8970  113.667   6.8970  113.667   6.8970  106.248   3.2524  106.248   3.2524 -0.000000 0.000000 
1 1 1    0   36    2 o   18.483   6.2850   5.1788   3.7707   5.1788   3.7707   5.1788   3.7707   18.483   8.8883   18.483   8.8883 -0.000000 0.000000 
1 1 1    0   36    3 o   60.459   4.1446   38.057   6.9648   38.057   6.9648   38.057   6.9648   60.459   5.8613   60.459   5.8613 -0.000000 0.000000 
1 1 1    0   36    4 o  108.846   4.4766  121.572   13.685  121.572   13.685  121.572   13.685  108.846   6.3309  108.846   6.3309 -0.000000 0.000000 
1 1 1    0   36    5 o   53.047   4.0608   29.487   5.9674   29.487   5.9674   29.487   5.9674   53.047   5.7429   53.047   5.7429 -0.000000 0.000000 
1 1 1    0   36    6 o   42.664   4.7728   19.529   5.4151   19.529   5.4151   19.529   5.4151   42.664   6.7497   42.664   6.7497 -0.000000 0.000000 
1 1 1    0   36    7 o   37.115   4.8432   15.248   4.5945   15.248   4.5945   15.248   4.5945   37.115   6.8493   37.115   6.8493 -0.000000 0.000000 
1 1 1    0   36    8 o   17.155   6.7042   4.3434   4.6746   4.3434   4.6746   4.3434   4.6746   17.155   9.4812   17.155   9.4812 -0.000000 0.000000 
1 1 1    0   36    9 o  152.056   3.2393  233.946   13.904  233.946   13.904  233.946   13.904  152.056   4.5810  152.056   4.5810 -0.000000 0.000000 
1 1 1    0   36   10 o   23.586   5.9568   7.4906   3.6180   7.4906   3.6180   7.4906   3.6180   23.586   8.4241   23.586   8.4241 -0.000000 0.000000 
1 1 1    0   36   11 o   8.8632   4.3550  -2.5451   3.6168  -2.5451   3.6168  -2.5451   3.6168   8.8632   6.1589   8.8632   6.1589 -0.000000 0.000000 
1 1 1    0   36   12 o   45.398   3.6836   21.666   4.6235   21.666   4.6235   21.666   4.6235   45.398   5.2094   45.398   5.2094 -0.000000 0.000000 
1 1 1    0   36   13 o   8.6885   4.2729  -2.6444   3.5487  -2.6444   3.5487  -2.6444   3.5487   8.6885   6.0428   8.6885   6.0428 -0.000000 0.000000 
1 1 1    0   36   14 o   71.473   2.8856   52.029   5.7936   52.029   5.7936   52.029   5.7936   71.473   4.0808   71.473   4.0808 -0.000000 0.000000 
1 1 1    0   36   15 o   29.408   10.038   14.120   9.6264   14.120   9.6264   14.120   9.6264   29.408   14.195   29.408   14.195 -0.000000 0.000000 
1 1 1    0   36   16 o   40.109   9.8314   22.536   10.044   22.536   10.044   22.536   10.044   40.109   13.904   40.109   13.904 -0.000000 0.000000 
1 1 1    0   36   17 o   17.905   7.8491   3.4518   7.7097   3.4518   7.7097   3.4518   7.7097   17.905   11.100   17.905   11.100 -0.000000 0.000000 
1 1 1    0   36   18 o   60.259   4.2163   38.227   7.0578   38.227   7.0578   38.227   7.0578   60.259   5.9627   60.259   5.9627 -0.000000 0.000000 
1 1 1    0   36   19 o  129.050   3.3569  169.859   12.217  169.859   12.217  169.859   12.217  129.050   4.7473  129.050   4.7473 -0.000000 0.000000 
1 1 1    0   36   20 o   34.652   7.7776   15.959   6.6870   15.959   6.6870   15.959   6.6870   34.652   10.999   34.652   10.999 -0.000000 0.000000 
1 1 1    0   36   21 o   34.768   7.3536   15.744   6.2878   15.744   6.2878   15.744   6.2878   34.768   10.400   34.768   10.400 -0.000000 0.000000 
1 1 1    0   36   22 o   20.427   7.3726   6.7496   5.3139   6.7496   5.3139   6.7496   5.3139   20.427   10.426   20.427   10.426 -0.000000 0.000000 
1 1 1    0   36   23 o   25.793   7.5318   10.029   5.4246   10.029   5.4246   10.029   5.4246   25.793   10.652   25.793   10.652 -0.000000 0.000000 
1 1 1    0   36   24 o   20.524   7.6966   7.0335   5.9443   7.0335   5.9443   7.0335   5.9443   20.524   10.885   20.524   10.885 -0.000000 0.000000 
1 1 1    0   36   25 o   24.123   7.6117   9.2505   5.4762   9.2505   5.4762   9.2505   5.4762   24.123   10.765   24.123   10.765 -0.000000 0.000000 
1 1 1    0   36   26 o   13.487   6.2560   0.4465   5.7509   0.4465   5.7509   0.4465   5.7509   13.487   8.8473   13.487   8.8473 -0.000000 0.000000 
1 1 1    0   36   27 o   47.848   8.7675   30.300   10.234   30.300   10.234   30.300   10.234   47.848   12.399   47.848   12.399 -0.000000 0.000000 
1 1 1    0   36   28 o   21.418   7.6429   7.8520   5.6732   7.8520   5.6732   7.8520   5.6732   21.418   10.809   21.418   10.809 -0.000000 0.000000 
1 1 1    0   36   29 o   14.089   6.3616   1.7319   5.4616   1.7319   5.4616   1.7319   5.4616   14.089   8.9966   14.089   8.9966 -0.000000 0.000000 
1 1 1    0   36   30 o   58.747   4.3379   37.542   7.0675   37.542   7.0675   37.542   7.0675   58.747   6.1347   58.747   6.1347 -0.000000 0.000000 
1 1 1    0   36   31 o   15.219   7.1337   1.1291   7.7351   1.1291   7.7351   1.1291   7.7351   15.219   10.089   15.219   10.089 -0.000000 0.000000 
1 1 1    0   36   32 o   10.878   5.5478  -8.5872   7.5912  -8.5872   7.5912  -8.5872   7.5912   10.878   7.8458   10.878   7.8458 -0.000000 0.000000 
1 1 1    0   36   33 o   13.805   6.2831   1.7354   5.4503   1.7354   5.4503   1.7354   5.4503   13.805   8.8857   13.805   8.8857 -0.000000 0.000000 
1 1 1    0   36   34 f   20.835   8.5304   8.8361   8.0266   8.8361   8.0266   8.8361   8.0266   20.835   12.064   20.835   12.064 -0.000000 0.000000 
1 1 1    0   36   35 o   24.423   7.6974   10.411   5.6002   10.411   5.6002   10.411   5.6002   24.423   10.886   24.423   10.886 -0.000000 0.000000 
1 1 1    0   36   36 o   62.770   4.5106   44.258   7.8588   44.258   7.8588   44.258   7.8588   62.770   6.3789   62.770   6.3789 -0.000000 0.000000 
1 1 1    0   36   37 o   44.774   6.0482   25.209   6.8689   25.209   6.8689   25.209   6.8689   44.774   8.5535   44.774   8.5535 -0.000000 0.000000 
1 1 1    0   36   38 o   16.664   6.9489   5.3112   5.4854   5.3112   5.4854   5.3112   5.4854   16.664   9.8273   16.664   9.8273 -0.000000 0.000000 
1 1 1    0   37    1 o   12.645   5.3603   1.8452   3.3540   1.8452   3.3540   1.8452   3.3540   12.645   7.5806   12.645   7.5806 -0.000000 0.000000 
1 1 1    0   37    2 o   35.209   4.9188   13.932   4.3624   13.932   4.3624   13.932   4.3624   35.209   6.9562   35.209   6.9562 -0.000000 0.000000 
1 1 1    0   37    3 o   17.321   6.4053   4.5722   4.0725   4.5722   4.0725   4.5722   4.0725   17.321   9.0584   17.321   9.0584 -0.000000 0.000000 
1 1 1    0   37    4 f   49.627   4.4740   26.231   6.1154   26.231   6.1154   26.231   6.1154   49.627   6.3272   49.627   6.3272 -0.000000 0.000000 
1 1 1    0   37    5 o   22.296   6.7387   7.2843   4.3078   7.2843   4.3078   7.2843   4.3078   22.296   9.5299   22.296   9.5299 -0.000000 0.000000 
1 1 1    0   37    6 o   18.176   6.9476   5.0059   4.9178   5.0059   4.9178   5.0059   4.9178   18.176   9.8255   18.176   9.8255 -0.000000 0.000000 
1 1 1    0   37    7 o   9.7568   4.7318  -2.0381   3.9708  -2.0381   3.9708  -2.0381   3.9708   9.7568   6.6917   9.7568   6.6917 -0.000000 0.000000 
1 1 1    0   37    8 o   30.763   5.2151   11.129   3.9328   11.129   3.9328   11.129   3.9328   30.763   7.3753   30.763   7.3753 -0.000000 0.000000 
1 1 1    0   37    9 o   27.670   6.4680   10.048   4.4832   10.048   4.4832   10.048   4.4832   27.670   9.1471   27.670   9.1471 -0.000000 0.000000 
1 1 1    0   37   10 o   20.156   6.9720   6.2885   4.6625   6.2885   4.6625   6.2885   4.6625   20.156   9.8599   20.156   9.8599 -0.000000 0.000000 
1 1 1    0   37   11 o   45.607   4.0308   21.384   5.2665   21.384   5.2665   21.384   5.2665   45.607   5.7004   45.607   5.7004 -0.000000 0.000000 
1 1 1    0   37   12 o   33.620   7.2530   14.585   6.0111   14.585   6.0111   14.585   6.0111   33.620   10.257   33.620   10.257 -0.000000 0.000000 
1 1 1    0   37   13 o   58.373   4.8210   36.380   7.7758   36.380   7.7758   36.380   7.7758   58.373   6.8180   58.373   6.8180 -0.000000 0.000000 
1 1 1    0   37   14 o  125.042   4.4008  161.305   15.482  161.305   15.482  161.305   15.482  125.042   6.2236  125.042   6.2236 -0.000000 0.000000 
1 1 1    0   37   15 o   92.459   3.2133   87.288   8.3601   87.288   8.3601   87.288   8.3601   92.459   4.5443   92.459   4.5443 -0.000000 0.000000 
1 1 1    0   37   16 o   13.602   5.9985   1.6899   4.5620   1.6899   4.5620   1.6899   4.5620   13.602   8.4832   13.602   8.4832 -0.000000 0.000000 
1 1 1    0   37   17 o   75.119   3.2822   57.926   6.9188   57.926   6.9188   57.926   6.9188   75.119   4.6418   75.119   4.6418 -0.000000 0.000000 
1 1 1    0   37   18 o   51.441   3.2543   27.514   4.6632   27.514   4.6632   27.514   4.6632   51.441   4.6023   51.441   4.6023 -0.000000 0.000000 
1 1 1    0   37   19 o   46.343   3.4201   22.580   4.3959   22.580   4.3959   22.580   4.3959   46.343   4.8368   46.343   4.8368 -0.000000 0.000000 
1 1 1    0   37   20 o   92.045   2.7763   86.289   7.1995   86.289   7.1995   86.289   7.1995   92.045   3.9263   92.045   3.9263 -0.000000 0.000000 
1 1 1    0   37   21 o   26.699   5.5181   9.0377   3.6146   9.0377   3.6146   9.0377   3.6146   26.699   7.8038   26.699   7.8038 -0.000000 0.000000 
1 1 1    0   37   22 o   59.291   3.0432   36.369   5.0496   36.369   5.0496   36.369   5.0496   59.291   4.3037   59.291   4.3037 -0.000000 0.000000 
1 1 1    0   37   23 o   11.702   4.9483   1.7204   2.8465   1.7204   2.8465   1.7204   2.8465   11.702   6.9979   11.702   6.9979 -0.000000 0.000000 
1 1 1    0   37   24 o   25.608   8.2258   10.708   6.3979   10.708   6.3979   10.708   6.3979   25.608   11.633   25.608   11.633 -0.000000 0.000000 
1 1 1    0   37   25 o   7.1186   3.5484  -2.3887   2.6276  -2.3887   2.6276  -2.3887   2.6276   7.1186   5.0182   7.1186   5.0182 -0.000000 0.000000 
1 1 1    0   37   26 o   21.729   6.0310   6.9101   3.5362   6.9101   3.5362   6.9101   3.5362   21.729   8.5291   21.729   8.5291 -0.000000 0.000000 
1 1 1    0   37   27 o   11.988   5.2243   1.5937   3.3764   1.5937   3.3764   1.5937   3.3764   11.988   7.3882   11.988   7.3882 -0.000000 0.000000 
1 1 1    0   37   28 o   11.852   4.8500   2.0241   2.5923   2.0241   2.5923   2.0241   2.5923   11.852   6.8589   11.852   6.8589 -0.000000 0.000000 
1 1 1    0   37   29 o   34.897   4.9250   14.257   4.3206   14.257   4.3206   14.257   4.3206   34.897   6.9650   34.897   6.9650 -0.000000 0.000000 
1 1 1    0   37   30 o   24.604   5.9753   8.4693   3.7321   8.4693   3.7321   8.4693   3.7321   24.604   8.4503   24.604   8.4503 -0.000000 0.000000 
1 1 1    0   37   31 o   12.887   5.0411   2.6228   2.6466   2.6228   2.6466   2.6228   2.6466   12.887   7.1291   12.887   7.1291 -0.000000 0.000000 
1 1 1    0   37   32 o   12.756   5.0173   2.5816   2.6413   2.5816   2.6413   2.5816   2.6413   12.756   7.0955   12.756   7.0955 -0.000000 0.000000 
1 1 1    0   37   33 o   21.941   6.0905   7.3348   3.6061   7.3348   3.6061   7.3348   3.6061   21.941   8.6132   21.941   8.6132 -0.000000 0.000000 
1 1 1    0   37   34 o   13.944   5.7083   3.1738   3.5935   3.1738   3.5935   3.1738   3.5935   13.944   8.0728   13.944   8.0728 -0.000000 0.000000 
1 1 1    0   37   35 o   10.073   4.6370   0.5211   3.0896   0.5211   3.0896   0.5211   3.0896   10.073   6.5577   10.073   6.5577 -0.000000 0.000000 
1 1 1    0   37   36 o   12.533   5.4221   2.2930   3.5851   2.2930   3.5851   2.2930   3.5851   12.533   7.6680   12.533   7.6680 -0.000000 0.000000 
1 1 1    0   37   37 o   11.127   4.9435   1.4441   3.1705   1.4441   3.1705   1.4441   3.1705   11.127   6.9912   11.127   6.9912 -0.000000 0.000000 
1 1 1    0   38    0 o   83.076   3.6787   70.297   8.5742   70.297   8.5742   70.297   8.5742   83.076   5.2025   83.076   5.2025 -0.000000 0.000000 
1 1 1    0   38    1 o   63.969   3.1457   41.920   5.6359   41.920   5.6359   41.920   5.6359   63.969   4.4487   63.969   4.4487 -0.000000 0.000000 
1 1 1    0   38    2 o   9.6023   4.5890  -1.2507   3.5194  -1.2507   3.5194  -1.2507   3.5194   9.6023   6.4898   9.6023   6.4898 -0.000000 0.000000 
1 1 1    0   38    3 o   79.307   2.8600   63.923   6.3800   63.923   6.3800   63.923   6.3800   79.307   4.0446   79.307   4.0446 -0.000000 0.000000 
1 1 1    0   38    4 o  121.530   2.6058  149.183   8.9390  149.183   8.9390  149.183   8.9390  121.530   3.6851  121.530   3.6851 -0.000000 0.000000 
1 1 1    0   38    5 o   43.476   5.5983   21.098   6.2402   21.098   6.2402   21.098   6.2402   43.476   7.9172   43.476   7.9172 -0.000000 0.000000 
1 1 1    0   38    6 o   39.543   4.4457   16.843   4.6685   16.843   4.6685   16.843   4.6685   39.543   6.2872   39.543   6.2872 -0.000000 0.000000 
1 1 1    0   38    7 o   12.021   5.5041   0.3460   4.2775   0.3460   4.2775   0.3460   4.2775   12.021   7.7840   12.021   7.7840 -0.000000 0.000000 
1 1 1    0   38    8 o  122.152   2.6670  150.926   9.1950  150.926   9.1950  150.926   9.1950  122.152   3.7717  122.152   3.7717 -0.000000 0.000000 
1 1 1    0   38    9 o   28.914   6.3295   10.754   4.5198   10.754   4.5198   10.754   4.5198   28.914   8.9512   28.914   8.9512 -0.000000 0.000000 
1 1 1    0   38   10 o   33.931   6.1479   13.956   5.0916   13.956   5.0916   13.956   5.0916   33.931   8.6944   33.931   8.6944 -0.000000 0.000000 
1 1 1    0   38   11 o   73.234   3.4051   55.131   6.9910   55.131   6.9910   55.131   6.9910   73.234   4.8156   73.234   4.8156 -0.000000 0.000000 
1 1 1    0   38   12 o   30.845   5.6623   11.550   4.2605   11.550   4.2605   11.550   4.2605   30.845   8.0076   30.845   8.0076 -0.000000 0.000000 
1 1 1    0   38   13 o   16.210   6.4290   3.9207   4.3861   3.9207   4.3861   3.9207   4.3861   16.210   9.0920   16.210   9.0920 -0.000000 0.000000 
1 1 1    0   38   14 o   35.550   4.7745   14.200   4.3107   14.200   4.3107   14.200   4.3107   35.550   6.7521   35.550   6.7521 -0.000000 0.000000 
1 1 1    0   38   15 o   24.430   6.5579   8.4303   4.2381   8.4303   4.2381   8.4303   4.2381   24.430   9.2742   24.430   9.2742 -0.000000 0.000000 
1 1 1    0   38   16 o  119.009   3.1717  144.597   10.643  144.597   10.643  144.597   10.643  119.009   4.4854  119.009   4.4854 -0.000000 0.000000 
1 1 1    0   38   17 o   30.159   6.3671   11.691   4.7216   11.691   4.7216   11.691   4.7216   30.159   9.0044   30.159   9.0044 -0.000000 0.000000 
1 1 1    0   38   18 o   29.097   6.7133   11.303   4.8750   11.303   4.8750   11.303   4.8750   29.097   9.4940   29.097   9.4940 -0.000000 0.000000 
1 1 1    0   38   19 o   48.930   4.2314   25.797   5.7113   25.797   5.7113   25.797   5.7113   48.930   5.9840   48.930   5.9840 -0.000000 0.000000 
1 1 1    0   38   20 o   14.014   5.7000   2.8624   3.5514   2.8624   3.5514   2.8624   3.5514   14.014   8.0611   14.014   8.0611 -0.000000 0.000000 
1 1 1    0   38   21 o   10.774   4.9630   0.2354   3.5464   0.2354   3.5464   0.2354   3.5464   10.774   7.0187   10.774   7.0187 -0.000000 0.000000 
1 1 1    0   38   22 o   70.930   3.3540   52.251   6.6675   52.251   6.6675   52.251   6.6675   70.930   4.7433   70.930   4.7433 -0.000000 0.000000 
1 1 1    0   38   23 o   15.601   7.1360   1.7247   7.1632   1.7247   7.1632   1.7247   7.1632   15.601   10.092   15.601   10.092 -0.000000 0.000000 
1 1 1    0   38   24 o   43.075   3.8890   20.157   4.6137   20.157   4.6137   20.157   4.6137   43.075   5.4999   43.075   5.4999 -0.000000 0.000000 
1 1 1    0   38   25 o   35.058   4.9325   14.257   4.3497   14.257   4.3497   14.257   4.3497   35.058   6.9757   35.058   6.9757 -0.000000 0.000000 
1 1 1    0   38   26 o   70.152   3.3400   51.422   6.5662   51.422   6.5662   51.422   6.5662   70.152   4.7235   70.152   4.7235 -0.000000 0.000000 
1 1 1    0   38   27 o   13.761   5.8418   2.6443   3.9930   2.6443   3.9930   2.6443   3.9930   13.761   8.2616   13.761   8.2616 -0.000000 0.000000 
1 1 1    0   38   28 o   50.716   4.2644   28.294   5.9720   28.294   5.9720   28.294   5.9720   50.716   6.0307   50.716   6.0307 -0.000000 0.000000 
1 1 1    0   38   29 o   30.462   5.4763   11.626   4.0734   11.626   4.0734   11.626   4.0734   30.462   7.7447   30.462   7.7447 -0.000000 0.000000 
1 1 1    0   38   30 o   7.4797   3.6605  -1.3710   2.4751  -1.3710   2.4751  -1.3710   2.4751   7.4797   5.1767   7.4797   5.1767 -0.000000 0.000000 
1 1 1    0   38   31 o   10.148   4.5034   0.9831   2.6218   0.9831   2.6218   0.9831   2.6218   10.148   6.3688   10.148   6.3688 -0.000000 0.000000 
1 1 1    0   38   32 o   5.6220   2.8721  -2.9266   2.0794  -2.9266   2.0794  -2.9266   2.0794   5.6220   4.0617   5.6220   4.0617 -0.000000 0.000000 
1 1 1    0   38   33 o   13.163   5.5939   2.5851   3.6675   2.5851   3.6675   2.5851   3.6675   13.163   7.9110   13.163   7.9110 -0.000000 0.000000 
1 1 1    0   38   34 o   10.040   4.7112   0.1425   3.3860   0.1425   3.3860   0.1425   3.3860   10.040   6.6627   10.040   6.6627 -0.000000 0.000000 
1 1 1    0   38   35 o   17.223   6.2004   5.3109   3.7530   5.3109   3.7530   5.3109   3.7530   17.223   8.7687   17.223   8.7687 -0.000000 0.000000 
1 1 1    0   38   36 o   19.981   6.3615   6.8646   3.8250   6.8646   3.8250   6.8646   3.8250   19.981   8.9965   19.981   8.9965 -0.000000 0.000000 
1 1 1    0   39    1 f   74.341   2.8873   56.335   6.0325   56.335   6.0325   56.335   6.0325   74.341   4.0832   74.341   4.0832 -0.000000 0.000000 
1 1 1    0   39    2 o  105.302   2.6022  112.232   7.7297  112.232   7.7297  112.232   7.7297  105.302   3.6801  105.302   3.6801 -0.000000 0.000000 
1 1 1    0   39    3 o   65.565   3.2608   44.193   5.9868   44.193   5.9868   44.193   5.9868   65.565   4.6115   65.565   4.6115 -0.000000 0.000000 
1 1 1    0   39    4 o  135.009   2.6929  184.408   10.265  184.408   10.265  184.408   10.265  135.009   3.8083  135.009   3.8083 -0.000000 0.000000 
1 1 1    0   39    5 o   60.336   3.2162   37.507   5.4268   37.507   5.4268   37.507   5.4268   60.336   4.5484   60.336   4.5484 -0.000000 0.000000 
1 1 1    0   39    6 o   9.1283   4.6118  -5.6579   4.8640  -5.6579   4.8640  -5.6579   4.8640   9.1283   6.5220   9.1283   6.5220 -0.000000 0.000000 
1 1 1    0   39    7 o   16.580   6.5185   4.1467   4.4558   4.1467   4.4558   4.1467   4.4558   16.580   9.2185   16.580   9.2185 -0.000000 0.000000 
1 1 1    0   39    8 o   20.394   7.7495   6.6391   6.0890   6.6391   6.0890   6.6391   6.0890   20.394   10.959   20.394   10.959 -0.000000 0.000000 
1 1 1    0   39    9 o   76.716   2.8980   60.049   6.2504   60.049   6.2504   60.049   6.2504   76.716   4.0984   76.716   4.0984 -0.000000 0.000000 
1 1 1    0   39   10 o   68.979   2.9314   48.670   5.6764   48.670   5.6764   48.670   5.6764   68.979   4.1456   68.979   4.1456 -0.000000 0.000000 
1 1 1    0   39   11 o  108.324   2.6555  118.988   8.1146  118.988   8.1146  118.988   8.1146  108.324   3.7554  108.324   3.7554 -0.000000 0.000000 
1 1 1    0   39   12 f   61.426   3.0496   38.838   5.2456   38.838   5.2456   38.838   5.2456   61.426   4.3127   61.426   4.3127 -0.000000 0.000000 
1 1 1    0   39   13 o   94.749   2.6910   91.297   7.1865   91.297   7.1865   91.297   7.1865   94.749   3.8057   94.749   3.8057 -0.000000 0.000000 
1 1 1    0   39   14 o   46.331   3.8682   22.870   4.9500   22.870   4.9500   22.870   4.9500   46.331   5.4704   46.331   5.4704 -0.000000 0.000000 
1 1 1    0   39   15 o   20.559   6.4291   6.4236   3.9067   6.4236   3.9067   6.4236   3.9067   20.559   9.0922   20.559   9.0922 -0.000000 0.000000 
1 1 1    0   39   16 o   14.919   5.8398   3.4003   3.5548   3.4003   3.5548   3.4003   3.5548   14.919   8.2587   14.919   8.2587 -0.000000 0.000000 
1 1 1    0   39   17 o   75.222   2.8786   58.031   6.0868   58.031   6.0868   58.031   6.0868   75.222   4.0710   75.222   4.0710 -0.000000 0.000000 
1 1 1    0   39   18 o   20.013   6.5792   6.3248   4.1037   6.3248   4.1037   6.3248   4.1037   20.013   9.3043   20.013   9.3043 -0.000000 0.000000 
1 1 1    0   39   19 o   10.318   4.8490  -0.3435   3.6050  -0.3435   3.6050  -0.3435   3.6050   10.318   6.8575   10.318   6.8575 -0.000000 0.000000 
1 1 1    0   39   20 o   10.515   4.8878  -0.0077   3.5327  -0.0077   3.5327  -0.0077   3.5327   10.515   6.9124   10.515   6.9124 -0.000000 0.000000 
1 1 1    0   39   21 o   28.591   5.7727   10.438   4.0413   10.438   4.0413   10.438   4.0413   28.591   8.1638   28.591   8.1638 -0.000000 0.000000 
1 1 1    0   39   22 o   74.349   2.9035   57.009   6.0666   57.009   6.0666   57.009   6.0666   74.349   4.1061   74.349   4.1061 -0.000000 0.000000 
1 1 1    0   39   23 o   51.418   3.3548   27.878   4.8012   27.878   4.8012   27.878   4.8012   51.418   4.7444   51.418   4.7444 -0.000000 0.000000 
1 1 1    0   39   24 o   49.428   3.4859   25.967   4.7853   25.967   4.7853   25.967   4.7853   49.428   4.9298   49.428   4.9298 -0.000000 0.000000 
1 1 1    0   39   25 o   11.639   5.0561   1.5641   3.1428   1.5641   3.1428   1.5641   3.1428   11.639   7.1505   11.639   7.1505 -0.000000 0.000000 
1 1 1    0   39   26 o   27.710   5.7429   10.042   3.9053   10.042   3.9053   10.042   3.9053   27.710   8.1217   27.710   8.1217 -0.000000 0.000000 
1 1 1    0   39   27 o   9.0681   4.2509  -0.1532   2.7476  -0.1532   2.7476  -0.1532   2.7476   9.0681   6.0117   9.0681   6.0117 -0.000000 0.000000 
1 1 1    0   39   28 o   16.221   5.6229   4.2964   3.0352   4.2964   3.0352   4.2964   3.0352   16.221   7.9520   16.221   7.9520 -0.000000 0.000000 
1 1 1    0   39   29 o   22.218   6.1068   7.3998   3.6392   7.3998   3.6392   7.3998   3.6392   22.218   8.6363   22.218   8.6363 -0.000000 0.000000 
1 1 1    0   39   30 o   6.7040   3.4024  -3.2461   2.7325  -3.2461   2.7325  -3.2461   2.7325   6.7040   4.8118   6.7040   4.8118 -0.000000 0.000000 
1 1 1    0   39   31 o   12.072   4.8237   2.3041   2.4925   2.3041   2.4925   2.3041   2.4925   12.072   6.8218   12.072   6.8218 -0.000000 0.000000 
1 1 1    0   39   32 o   25.660   5.4659   8.8720   3.4522   8.8720   3.4522   8.8720   3.4522   25.660   7.7300   25.660   7.7300 -0.000000 0.000000 
1 1 1    0   39   33 o   8.4188   3.9898  -0.3432   2.5617  -0.3432   2.5617  -0.3432   2.5617   8.4188   5.6424   8.4188   5.6424 -0.000000 0.000000 
1 1 1    0   39   34 o   10.837   4.9152   1.0643   3.2926   1.0643   3.2926   1.0643   3.2926   10.837   6.9511   10.837   6.9511 -0.000000 0.000000 
1 1 1    0   40    0 o   69.971   4.8546   51.154   9.4384   51.154   9.4384   51.154   9.4384   69.971   6.8654   69.971   6.8654 -0.000000 0.000000 
1 1 1    0   40    1 o   24.707   6.3780   8.4315   4.0937   8.4315   4.0937   8.4315   4.0937   24.707   9.0199   24.707   9.0199 -0.000000 0.000000 
1 1 1    0   40    2 o   13.910   6.3144   1.0431   5.4499   1.0431   5.4499   1.0431   5.4499   13.910   8.9299   13.910   8.9299 -0.000000 0.000000 
1 1 1    0   40    3 o  151.692   3.3277  234.424   14.247  234.424   14.247  234.424   14.247  151.692   4.7060  151.692   4.7060 -0.000000 0.000000 
1 1 1    0   40    4 o   16.650   6.7016   4.0923   4.8512   4.0923   4.8512   4.0923   4.8512   16.650   9.4775   16.650   9.4775 -0.000000 0.000000 
1 1 1    0   40    5 o   7.4072   3.8634 -10.6515   4.7940 -10.6515   4.7940 -10.6515   4.7940   7.4072   5.4636   7.4072   5.4636 -0.000000 0.000000 
1 1 1    0   40    6 o   11.202   5.4158  -2.1494   5.1154  -2.1494   5.1154  -2.1494   5.1154   11.202   7.6591   11.202   7.6591 -0.000000 0.000000 
1 1 1    0   40    7 o   17.860   6.6632   5.0429   4.4374   5.0429   4.4374   5.0429   4.4374   17.860   9.4232   17.860   9.4232 -0.000000 0.000000 
1 1 1    0   40    8 o   20.743   6.3632   6.4619   3.8295   6.4619   3.8295   6.4619   3.8295   20.743   8.9989   20.743   8.9989 -0.000000 0.000000 
1 1 1    0   40    9 o   27.331   6.1360   9.7806   4.1612   9.7806   4.1612   9.7806   4.1612   27.331   8.6776   27.331   8.6776 -0.000000 0.000000 
1 1 1    0   40   10 o   96.970   2.6865   95.607   7.3439   95.607   7.3439   95.607   7.3439   96.970   3.7993   96.970   3.7993 -0.000000 0.000000 
1 1 1    0   40   11 o   38.882   3.7793   15.889   4.0789   15.889   4.0789   15.889   4.0789   38.882   5.3448   38.882   5.3448 -0.000000 0.000000 
1 1 1    0   40   12 o   11.000   5.1123  -0.0520   3.8625  -0.0520   3.8625  -0.0520   3.8625   11.000   7.2299   11.000   7.2299 -0.000000 0.000000 
1 1 1    0   40   13 f   14.508   6.0179   2.9367   4.0790   2.9367   4.0790   2.9367   4.0790   14.508   8.5105   14.508   8.5105 -0.000000 0.000000 
1 1 1    0   40   14 f   32.179   5.7122   12.643   4.4915   12.643   4.4915   12.643   4.4915   32.179   8.0783   32.179   8.0783 -0.000000 0.000000 
1 1 1    0   40   15 o   89.417   2.8541   81.842   7.1866   81.842   7.1866   81.842   7.1866   89.417   4.0363   89.417   4.0363 -0.000000 0.000000 
1 1 1    0   40   16 o   18.137   6.5126   5.3372   4.1343   5.3372   4.1343   5.3372   4.1343   18.137   9.2102   18.137   9.2102 -0.000000 0.000000 
1 1 1    0   40   17 o   25.325   6.0838   8.7334   3.8962   8.7334   3.8962   8.7334   3.8962   25.325   8.6038   25.325   8.6038 -0.000000 0.000000 
1 1 1    0   40   18 o   12.561   5.5205   1.6240   3.8324   1.6240   3.8324   1.6240   3.8324   12.561   7.8072   12.561   7.8072 -0.000000 0.000000 
1 1 1    0   40   19 o   34.731   5.0313   14.074   4.3712   14.074   4.3712   14.074   4.3712   34.731   7.1154   34.731   7.1154 -0.000000 0.000000 
1 1 1    0   40   20 f   18.955   6.0937   5.6396   3.5115   5.6396   3.5115   5.6396   3.5115   18.955   8.6178   18.955   8.6178 -0.000000 0.000000 
1 1 1    0   40   21 o   44.372   3.5647   21.087   4.3746   21.087   4.3746   21.087   4.3746   44.372   5.0413   44.372   5.0413 -0.000000 0.000000 
1 1 1    0   40   22 o   44.874   5.8369   23.558   6.6998   23.558   6.6998   23.558   6.6998   44.874   8.2546   44.874   8.2546 -0.000000 0.000000 
1 1 1    0   40   23 o   14.215   5.7923   3.1148   3.6749   3.1148   3.6749   3.1148   3.6749   14.215   8.1916   14.215   8.1916 -0.000000 0.000000 
1 1 1    0   40   24 f   14.533   5.6871   3.4099   3.3701   3.4099   3.3701   3.4099   3.3701   14.533   8.0428   14.533   8.0428 -0.000000 0.000000 
1 1 1    0   40   25 o   8.0835   3.9121  -1.1149   2.6837  -1.1149   2.6837  -1.1149   2.6837   8.0835   5.5325   8.0835   5.5325 -0.000000 0.000000 
1 1 1    0   40   26 o   38.522   3.9698   16.180   4.1672   16.180   4.1672   16.180   4.1672   38.522   5.6142   38.522   5.6142 -0.000000 0.000000 
1 1 1    0   40   27 o   25.212   5.6464   8.5907   3.5306   8.5907   3.5306   8.5907   3.5306   25.212   7.9852   25.212   7.9852 -0.000000 0.000000 
1 1 1    0   40   28 o   12.230   5.4390   1.6510   3.8497   1.6510   3.8497   1.6510   3.8497   12.230   7.6919   12.230   7.6919 -0.000000 0.000000 
1 1 1    0   40   29 o   8.3611   4.0515  -1.1089   2.8979  -1.1089   2.8979  -1.1089   2.8979   8.3611   5.7297   8.3611   5.7297 -0.000000 0.000000 
1 1 1    0   40   30 o   15.299   5.7057   4.0021   3.2529   4.0021   3.2529   4.0021   3.2529   15.299   8.0691   15.299   8.0691 -0.000000 0.000000 
1 1 1    0   40   31 o   3.8574   2.0239  -3.8149   1.4691  -3.8149   1.4691  -3.8149   1.4691   3.8574   2.8623   3.8574   2.8623 -0.000000 0.000000 
1 1 1    0   40   32 o   8.2860   3.9334  -0.3994   2.5091  -0.3994   2.5091  -0.3994   2.5091   8.2860   5.5627   8.2860   5.5627 -0.000000 0.000000 
1 1 1    0   40   33 o   39.887   6.4702   21.080   6.3473   21.080   6.3473   21.080   6.3473   39.887   9.1502   39.887   9.1502 -0.000000 0.000000 
1 1 1    0   41    2 o   44.802   5.9316   22.931   6.7704   22.931   6.7704   22.931   6.7704   44.802   8.3886   44.802   8.3886 -0.000000 0.000000 
1 1 1    0   41    3 o   15.303   6.0704   3.5148   3.9114   3.5148   3.9114   3.5148   3.9114   15.303   8.5848   15.303   8.5848 -0.000000 0.000000 
1 1 1    0   41    4 o   51.320   3.6655   27.721   5.2225   27.721   5.2225   27.721   5.2225   51.320   5.1839   51.320   5.1839 -0.000000 0.000000 
1 1 1    0   41    5 o   34.152   5.0180   13.453   4.2760   13.453   4.2760   13.453   4.2760   34.152   7.0965   34.152   7.0965 -0.000000 0.000000 
1 1 1    0   41    6 o   38.098   5.0734   16.442   4.9180   16.442   4.9180   16.442   4.9180   38.098   7.1749   38.098   7.1749 -0.000000 0.000000 
1 1 1    0   41    7 o   16.797   6.5221   4.4230   4.3888   4.4230   4.3888   4.4230   4.3888   16.797   9.2237   16.797   9.2237 -0.000000 0.000000 
1 1 1    0   41    8 o   52.678   3.4399   29.072   5.0435   29.072   5.0435   29.072   5.0435   52.678   4.8648   52.678   4.8648 -0.000000 0.000000 
1 1 1    0   41    9 f   15.195   6.0269   3.5205   3.8550   3.5205   3.8550   3.5205   3.8550   15.195   8.5234   15.195   8.5234 -0.000000 0.000000 
1 1 1    0   41   10 o   73.720   2.9473   55.840   6.1043   55.840   6.1043   55.840   6.1043   73.720   4.1680   73.720   4.1680 -0.000000 0.000000 
1 1 1    0   41   11 o   8.9914   4.4609  -3.2733   4.0575  -3.2733   4.0575  -3.2733   4.0575   8.9914   6.3086   8.9914   6.3086 -0.000000 0.000000 
1 1 1    0   41   12 o   92.944   2.6713   88.179   6.9973   88.179   6.9973   88.179   6.9973   92.944   3.7778   92.944   3.7778 -0.000000 0.000000 
1 1 1    0   41   13 o   23.528   6.6899   8.2212   4.3139   8.2212   4.3139   8.2212   4.3139   23.528   9.4609   23.528   9.4609 -0.000000 0.000000 
1 1 1    0   41   14 o   14.868   6.2093   3.1277   4.3904   3.1277   4.3904   3.1277   4.3904   14.868   8.7812   14.868   8.7812 -0.000000 0.000000 
1 1 1    0   41   15 o   37.857   4.2831   15.711   4.2982   15.711   4.2982   15.711   4.2982   37.857   6.0572   37.857   6.0572 -0.000000 0.000000 
1 1 1    0   41   16 o   60.270   3.2734   37.934   5.5151   37.934   5.5151   37.934   5.5151   60.270   4.6293   60.270   4.6293 -0.000000 0.000000 
1 1 1    0   41   17 o   50.804   3.3719   27.245   4.7658   27.245   4.7658   27.245   4.7658   50.804   4.7686   50.804   4.7686 -0.000000 0.000000 
1 1 1    0   41   18 o   20.091   6.1520   6.1977   3.5808   6.1977   3.5808   6.1977   3.5808   20.091   8.7002   20.091   8.7002 -0.000000 0.000000 
1 1 1    0   41   19 o   17.175   6.3791   4.8734   4.0530   4.8734   4.0530   4.8734   4.0530   17.175   9.0214   17.175   9.0214 -0.000000 0.000000 
1 1 1    0   41   20 o   29.837   5.8606   11.404   4.2733   11.404   4.2733   11.404   4.2733   29.837   8.2882   29.837   8.2882 -0.000000 0.000000 
1 1 1    0   41   21 o   14.277   6.9650  -2.4925   8.8472  -2.4925   8.8472  -2.4925   8.8472   14.277   9.8500   14.277   9.8500 -0.000000 0.000000 
1 1 1    0   41   22 o   43.999   5.0363   21.967   5.8551   21.967   5.8551   21.967   5.8551   43.999   7.1223   43.999   7.1223 -0.000000 0.000000 
1 1 1    0   41   23 o   28.297   5.1978   10.020   3.5879   10.020   3.5879   10.020   3.5879   28.297   7.3508   28.297   7.3508 -0.000000 0.000000 
1 1 1    0   41   24 o   19.377   6.3225   6.1197   3.7866   6.1197   3.7866   6.1197   3.7866   19.377   8.9414   19.377   8.9414 -0.000000 0.000000 
1 1 1    0   41   25 o   23.025   5.5878   7.3884   3.2653   7.3884   3.2653   7.3884   3.2653   23.025   7.9024   23.025   7.9024 -0.000000 0.000000 
1 1 1    0   41   26 o   18.550   6.0923   5.6838   3.5185   5.6838   3.5185   5.6838   3.5185   18.550   8.6159   18.550   8.6159 -0.000000 0.000000 
1 1 1    0   41   27 o   10.238   4.8317  -0.1556   3.6682  -0.1556   3.6682  -0.1556   3.6682   10.238   6.8331   10.238   6.8331 -0.000000 0.000000 
1 1 1    0   41   28 o   36.866   4.5544   15.690   4.3481   15.690   4.3481   15.690   4.3481   36.866   6.4409   36.866   6.4409 -0.000000 0.000000 
1 1 1    0   41   29 o   10.096   4.4967   1.0160   2.6435   1.0160   2.6435   1.0160   2.6435   10.096   6.3592   10.096   6.3592 -0.000000 0.000000 
1 1 1    0   41   30 o   24.304   5.5104   8.2164   3.3299   8.2164   3.3299   8.2164   3.3299   24.304   7.7928   24.304   7.7928 -0.000000 0.000000 
1 1 1    0   41   31 o   14.631   5.2966   3.6654   2.7474   3.6654   2.7474   3.6654   2.7474   14.631   7.4906   14.631   7.4906 -0.000000 0.000000 
1 1 1    0   42    0 o   48.451   7.1767   27.307   8.6636   27.307   8.6636   27.307   8.6636   48.451   10.149   48.451   10.149 -0.000000 0.000000 
1 1 1    0   42    1 o   82.726   3.2396   70.556   7.5312   70.556   7.5312   70.556   7.5312   82.726   4.5814   82.726   4.5814 -0.000000 0.000000 
1 1 1    0   42    2 o   25.211   7.0738   9.4016   4.8447   9.4016   4.8447   9.4016   4.8447   25.211   10.004   25.211   10.004 -0.000000 0.000000 
1 1 1    0   42    3 o   21.373   7.7090   7.6337   5.8076   7.6337   5.8076   7.6337   5.8076   21.373   10.902   21.373   10.902 -0.000000 0.000000 
1 1 1    0   42    4 o   40.685   6.2838   19.810   6.3265   19.810   6.3265   19.810   6.3265   40.685   8.8866   40.685   8.8866 -0.000000 0.000000 
1 1 1    0   42    5 o   28.863   7.7787   12.276   5.9505   12.276   5.9505   12.276   5.9505   28.863   11.001   28.863   11.001 -0.000000 0.000000 
1 1 1    0   42    6 o   18.958   7.6789   5.8198   6.4151   5.8198   6.4151   5.8198   6.4151   18.958   10.860   18.958   10.860 -0.000000 0.000000 
1 1 1    0   42    7 o   10.381   5.1721  -4.5889   5.5688  -4.5889   5.5688  -4.5889   5.5688   10.381   7.3144   10.381   7.3144 -0.000000 0.000000 
1 1 1    0   42    8 o   25.023   10.052   11.686   10.891   11.686   10.891   11.686   10.891   25.023   14.216   25.023   14.216 -0.000000 0.000000 
1 1 1    0   42    9 o   29.198   7.5120   12.265   5.6892   12.265   5.6892   12.265   5.6892   29.198   10.624   29.198   10.624 -0.000000 0.000000 
1 1 1    0   42   10 o   20.102   6.6558   6.4381   4.2033   6.4381   4.2033   6.4381   4.2033   20.102   9.4128   20.102   9.4128 -0.000000 0.000000 
1 1 1    0   42   11 o   26.100   6.3773   9.4031   4.2347   9.4031   4.2347   9.4031   4.2347   26.100   9.0189   26.100   9.0189 -0.000000 0.000000 
1 1 1    0   42   12 o   16.277   6.4500   4.2204   4.4099   4.2204   4.4099   4.2204   4.4099   16.277   9.1217   16.277   9.1217 -0.000000 0.000000 
1 1 1    0   42   13 o   55.592   4.0646   33.182   6.2686   33.182   6.2686   33.182   6.2686   55.592   5.7482   55.592   5.7482 -0.000000 0.000000 
1 1 1    0   42   14 f   39.324   4.2349   16.873   4.4778   16.873   4.4778   16.873   4.4778   39.324   5.9891   39.324   5.9891 -0.000000 0.000000 
1 1 1    0   42   15 o   44.692   3.9184   21.661   4.8284   21.661   4.8284   21.661   4.8284   44.692   5.5415   44.692   5.5415 -0.000000 0.000000 
1 1 1    0   42   16 o   16.214   5.9953   4.2843   3.5676   4.2843   3.5676   4.2843   3.5676   16.214   8.4786   16.214   8.4786 -0.000000 0.000000 
1 1 1    0   42   17 o   35.545   4.7667   14.538   4.3045   14.538   4.3045   14.538   4.3045   35.545   6.7412   35.545   6.7412 -0.000000 0.000000 
1 1 1    0   42   18 o   11.293   5.3240  -0.2993   4.4261  -0.2993   4.4261  -0.2993   4.4261   11.293   7.5293   11.293   7.5293 -0.000000 0.000000 
1 1 1    0   42   19 o   49.063   4.4748   26.740   6.0443   26.740   6.0443   26.740   6.0443   49.063   6.3283   49.063   6.3283 -0.000000 0.000000 
1 1 1    0   42   20 o   37.739   7.5076   19.286   6.9299   19.286   6.9299   19.286   6.9299   37.739   10.617   37.739   10.617 -0.000000 0.000000 
1 1 1    0   42   21 o   8.8606   4.3137  -1.5476   3.3655  -1.5476   3.3655  -1.5476   3.3655   8.8606   6.1005   8.8606   6.1005 -0.000000 0.000000 
1 1 1    0   42   22 o   12.260   5.2584   1.9681   3.3081   1.9681   3.3081   1.9681   3.3081   12.260   7.4365   12.260   7.4365 -0.000000 0.000000 
1 1 1    0   42   23 o   20.506   5.7854   6.3197   3.2338   6.3197   3.2338   6.3197   3.2338   20.506   8.1817   20.506   8.1817 -0.000000 0.000000 
1 1 1    0   42   24 o   13.403   5.4074   2.8861   3.1670   2.8861   3.1670   2.8861   3.1670   13.403   7.6472   13.403   7.6472 -0.000000 0.000000 
1 1 1    0   42   25 o   55.406   3.0353   32.515   4.7003   32.515   4.7003   32.515   4.7003   55.406   4.2925   55.406   4.2925 -0.000000 0.000000 
1 1 1    0   42   26 o   14.736   6.0843   3.5989   4.1392   3.5989   4.1392   3.5989   4.1392   14.736   8.6045   14.736   8.6045 -0.000000 0.000000 
1 1 1    0   42   27 o   46.966   3.6557   24.268   4.7537   24.268   4.7537   24.268   4.7537   46.966   5.1700   46.966   5.1700 -0.000000 0.000000 
1 1 1    0   42   28 o   16.403   6.2155   4.9110   3.9079   4.9110   3.9079   4.9110   3.9079   16.403   8.7901   16.403   8.7901 -0.000000 0.000000 
1 1 1    0   42   29 o   48.407   3.2382   25.324   4.3600   25.324   4.3600   25.324   4.3600   48.407   4.5795   48.407   4.5795 -0.000000 0.000000 
1 1 1    0   42   30 o   14.363   5.4367   3.6372   2.9874   3.6372   2.9874   3.6372   2.9874   14.363   7.6886   14.363   7.6886 -0.000000 0.000000 
1 1 1    0   43    1 o   11.925   5.6808  -1.1295   5.3168  -1.1295   5.3168  -1.1295   5.3168   11.925   8.0338   11.925   8.0338 -0.000000 0.000000 
1 1 1    0   43    2 f   26.530   7.0025   10.155   4.8758   10.155   4.8758   10.155   4.8758   26.530   9.9030   26.530   9.9030 -0.000000 0.000000 
1 1 1    0   43    3 o   11.863   5.5718  -0.2570   4.7499  -0.2570   4.7499  -0.2570   4.7499   11.863   7.8797   11.863   7.8797 -0.000000 0.000000 
1 1 1    0   43    4 o   61.209   3.9504   39.728   6.7320   39.728   6.7320   39.728   6.7320   61.209   5.5867   61.209   5.5867 -0.000000 0.000000 
1 1 1    0   43    5 o   41.016   5.1278   19.066   5.4306   19.066   5.4306   19.066   5.4306   41.016   7.2518   41.016   7.2518 -0.000000 0.000000 
1 1 1    0   43    6 o   60.347   3.5295   38.255   5.9446   38.255   5.9446   38.255   5.9446   60.347   4.9915   60.347   4.9915 -0.000000 0.000000 
1 1 1    0   43    7 o   14.446   5.8503   3.1623   3.7228   3.1623   3.7228   3.1623   3.7228   14.446   8.2735   14.446   8.2735 -0.000000 0.000000 
1 1 1    0   43    8 o   12.902   5.7461   1.5421   4.3154   1.5421   4.3154   1.5421   4.3154   12.902   8.1262   12.902   8.1262 -0.000000 0.000000 
1 1 1    0   43    9 o   26.222   10.065   13.382   10.355   13.382   10.355   13.382   10.355   26.222   14.234   26.222   14.234 -0.000000 0.000000 
1 1 1    0   43   10 o   11.546   5.6111  -2.2511   5.6470  -2.2511   5.6470  -2.2511   5.6470   11.546   7.9353   11.546   7.9353 -0.000000 0.000000 
1 1 1    0   43   11 f   8.6018   4.4045  -7.9390   5.2046  -7.9390   5.2046  -7.9390   5.2046   8.6018   6.2289   8.6018   6.2289 -0.000000 0.000000 
1 1 1    0   43   12 o   16.005   6.8391   3.6595   5.5496   3.6595   5.5496   3.6595   5.5496   16.005   9.6719   16.005   9.6719 -0.000000 0.000000 
1 1 1    0   43   13 o   22.972   8.3201   9.4101   6.7811   9.4101   6.7811   9.4101   6.7811   22.972   11.766   22.972   11.766 -0.000000 0.000000 
1 1 1    0   43   14 o   23.159   9.1885   10.302   8.9642   10.302   8.9642   10.302   8.9642   23.159   12.995   23.159   12.995 -0.000000 0.000000 
1 1 1    0   43   15 o   13.112   6.3525  -1.9073   7.1166  -1.9073   7.1166  -1.9073   7.1166   13.112   8.9838   13.112   8.9838 -0.000000 0.000000 
1 1 1    0   43   16 o   11.498   5.8563  -8.9768   8.3200  -8.9768   8.3200  -8.9768   8.3200   11.498   8.2820   11.498   8.2820 -0.000000 0.000000 
1 1 1    0   43   17 o   65.801   2.9854   45.119   5.5093   45.119   5.5093   45.119   5.5093   65.801   4.2220   65.801   4.2220 -0.000000 0.000000 
1 1 1    0   43   18 o   41.716   3.8406   19.126   4.4091   19.126   4.4091   19.126   4.4091   41.716   5.4314   41.716   5.4314 -0.000000 0.000000 
1 1 1    0   43   19 o   59.977   4.1176   39.053   6.8641   39.053   6.8641   39.053   6.8641   59.977   5.8232   59.977   5.8232 -0.000000 0.000000 
1 1 1    0   43   20 o   7.6222   3.8818  -4.5425   3.6478  -4.5425   3.6478  -4.5425   3.6478   7.6222   5.4897   7.6222   5.4897 -0.000000 0.000000 
1 1 1    0   43   21 o   20.838   6.0004   6.6527   3.4573   6.6527   3.4573   6.6527   3.4573   20.838   8.4858   20.838   8.4858 -0.000000 0.000000 
1 1 1    0   43   22 o   44.014   3.5491   21.129   4.3199   21.129   4.3199   21.129   4.3199   44.014   5.0193   44.014   5.0193 -0.000000 0.000000 
1 1 1    0   43   23 o   9.8840   4.6697  -0.2382   3.4482  -0.2382   3.4482  -0.2382   3.4482   9.8840   6.6040   9.8840   6.6040 -0.000000 0.000000 
1 1 1    0   43   24 o   15.517   5.8260   4.1327   3.4092   4.1327   3.4092   4.1327   3.4092   15.517   8.2392   15.517   8.2392 -0.000000 0.000000 
1 1 1    0   43   25 o   8.5046   4.2421  -2.8665   3.7676  -2.8665   3.7676  -2.8665   3.7676   8.5046   5.9992   8.5046   5.9992 -0.000000 0.000000 
1 1 1    0   43   26 o   8.9364   4.3271  -1.0445   3.2928  -1.0445   3.2928  -1.0445   3.2928   8.9364   6.1195   8.9364   6.1195 -0.000000 0.000000 
1 1 1    0   43   27 o   16.627   6.0028   4.9004   3.5234   4.9004   3.5234   4.9004   3.5234   16.627   8.4893   16.627   8.4893 -0.000000 0.000000 
1 1 1    0   43   28 o   11.544   5.2100   1.4453   3.6598   1.4453   3.6598   1.4453   3.6598   11.544   7.3681   11.544   7.3681 -0.000000 0.000000 
1 1 1    0   44    0 o   19.064   8.3224   4.2271   8.5975   4.2271   8.5975   4.2271   8.5975   19.064   11.770   19.064   11.770 -0.000000 0.000000 
1 1 1    0   44    1 o   21.444   7.6401   7.8650   5.6638   7.8650   5.6638   7.8650   5.6638   21.444   10.805   21.444   10.805 -0.000000 0.000000 
1 1 1    0   44    2 o   12.116   5.5692   0.5855   4.4373   0.5855   4.4373   0.5855   4.4373   12.116   7.8760   12.116   7.8760 -0.000000 0.000000 
1 1 1    0   44    3 o   13.166   6.0159   1.0361   5.0707   1.0361   5.0707   1.0361   5.0707   13.166   8.5078   13.166   8.5078 -0.000000 0.000000 
1 1 1    0   44    4 o   26.272   7.7518   10.833   5.7289   10.833   5.7289   10.833   5.7289   26.272   10.963   26.272   10.963 -0.000000 0.000000 
1 1 1    0   44    5 o   18.974   7.6331   6.0975   6.2900   6.0975   6.2900   6.0975   6.2900   18.974   10.795   18.974   10.795 -0.000000 0.000000 
1 1 1    0   44    6 o   52.835   4.2498   30.306   6.2099   30.306   6.2099   30.306   6.2099   52.835   6.0102   52.835   6.0102 -0.000000 0.000000 
1 1 1    0   44    7 o   66.884   3.8424   47.414   7.1755   47.414   7.1755   47.414   7.1755   66.884   5.4340   66.884   5.4340 -0.000000 0.000000 
1 1 1    0   44    8 o   34.130   6.4874   14.937   5.4008   14.937   5.4008   14.937   5.4008   34.130   9.1745   34.130   9.1745 -0.000000 0.000000 
1 1 1    0   44    9 o   61.116   5.3527   42.051   9.0200   42.051   9.0200   42.051   9.0200   61.116   7.5699   61.116   7.5699 -0.000000 0.000000 
1 1 1    0   44   10 o   12.437   5.8828  -0.3989   5.5109  -0.3989   5.5109  -0.3989   5.5109   12.437   8.3196   12.437   8.3196 -0.000000 0.000000 
1 1 1    0   44   11 o   22.935   6.7844   8.1818   4.3859   8.1818   4.3859   8.1818   4.3859   22.935   9.5946   22.935   9.5946 -0.000000 0.000000 
1 1 1    0   44   12 o   26.131   7.3348   10.534   5.2080   10.534   5.2080   10.534   5.2080   26.131   10.373   26.131   10.373 -0.000000 0.000000 
1 1 1    0   44   13 o   11.293   5.3460  -0.4670   4.5734  -0.4670   4.5734  -0.4670   4.5734   11.293   7.5604   11.293   7.5604 -0.000000 0.000000 
1 1 1    0   44   14 o   13.616   6.2120   1.5105   5.3767   1.5105   5.3767   1.5105   5.3767   13.616   8.7852   13.616   8.7852 -0.000000 0.000000 
1 1 1    0   44   15 f   19.252   6.6394   6.2601   4.2231   6.2601   4.2231   6.2601   4.2231   19.252   9.3895   19.252   9.3895 -0.000000 0.000000 
1 1 1    0   44   16 o   67.003   3.4770   47.486   6.5185   47.486   6.5185   47.486   6.5185   67.003   4.9172   67.003   4.9172 -0.000000 0.000000 
1 1 1    0   44   17 f   22.119   7.0661   8.1145   4.7193   8.1145   4.7193   8.1145   4.7193   22.119   9.9930   22.119   9.9930 -0.000000 0.000000 
1 1 1    0   44   18 f   35.099   7.1459   16.845   6.1457   16.845   6.1457   16.845   6.1457   35.099   10.106   35.099   10.106 -0.000000 0.000000 
1 1 1    0   44   19 o   25.851   9.6448   14.255   9.2977   14.255   9.2977   14.255   9.2977   25.851   13.640   25.851   13.640 -0.000000 0.000000 
1 1 1    0   44   20 o   29.495   8.0876   14.216   6.3890   14.216   6.3890   14.216   6.3890   29.495   11.438   29.495   11.438 -0.000000 0.000000 
1 1 1    0   44   21 o   21.758   7.8463   9.0121   6.0158   9.0121   6.0158   9.0121   6.0158   21.758   11.096   21.758   11.096 -0.000000 0.000000 
1 1 1    0   44   22 o   25.965   7.6661   11.282   5.6023   11.282   5.6023   11.282   5.6023   25.965   10.842   25.965   10.842 -0.000000 0.000000 
1 1 1    0   44   23 o   14.355   6.4991   2.7916   5.7337   2.7916   5.7337   2.7916   5.7337   14.355   9.1911   14.355   9.1911 -0.000000 0.000000 
1 1 1    0   44   24 o   48.499   5.1415   27.627   6.7365   27.627   6.7365   27.627   6.7365   48.499   7.2712   48.499   7.2712 -0.000000 0.000000 
1 1 1    0   44   25 o   16.803   6.9296   5.3842   5.3589   5.3842   5.3589   5.3842   5.3589   16.803   9.7999   16.803   9.7999 -0.000000 0.000000 
1 1 1    0   44   26 o   24.849   7.3120   10.580   5.1012   10.580   5.1012   10.580   5.1012   24.849   10.341   24.849   10.341 -0.000000 0.000000 
1 1 1    0   45    1 o   68.257   3.7261   49.381   7.1090   49.381   7.1090   49.381   7.1090   68.257   5.2695   68.257   5.2695 -0.000000 0.000000 
1 1 1    0   45    2 o   11.188   5.4931  -2.7468   5.6586  -2.7468   5.6586  -2.7468   5.6586   11.188   7.7684   11.188   7.7684 -0.000000 0.000000 
1 1 1    0   45    3 o   26.737   7.3252   10.855   5.2429   10.855   5.2429   10.855   5.2429   26.737   10.359   26.737   10.359 -0.000000 0.000000 
1 1 1    0   45    4 o   18.619   7.0714   6.0079   5.0679   6.0079   5.0679   6.0079   5.0679   18.619   10.001   18.619   10.001 -0.000000 0.000000 
1 1 1    0   45    5 o   58.541   4.2770   37.292   6.9463   37.292   6.9463   37.292   6.9463   58.541   6.0486   58.541   6.0486 -0.000000 0.000000 
1 1 1    0   45    6 o   24.387   7.5083   9.6724   5.3284   9.6724   5.3284   9.6724   5.3284   24.387   10.618   24.387   10.618 -0.000000 0.000000 
1 1 1    0   45    7 o   16.719   6.8158   4.6520   5.0909   4.6520   5.0909   4.6520   5.0909   16.719   9.6391   16.719   9.6391 -0.000000 0.000000 
1 1 1    0   45    8 o   16.957   6.4074   4.8800   4.1436   4.8800   4.1436   4.8800   4.1436   16.957   9.0614   16.957   9.0614 -0.000000 0.000000 
1 1 1    0   45    9 o   9.6768   4.8064  -3.4583   4.7373  -3.4583   4.7373  -3.4583   4.7373   9.6768   6.7973   9.6768   6.7973 -0.000000 0.000000 
1 1 1    0   45   10 o   10.472   5.1435  -2.5424   5.0058  -2.5424   5.0058  -2.5424   5.0058   10.472   7.2740   10.472   7.2740 -0.000000 0.000000 
1 1 1    0   45   11 o   56.682   4.2019   35.094   6.6046   35.094   6.6046   35.094   6.6046   56.682   5.9425   56.682   5.9425 -0.000000 0.000000 
1 1 1    0   45   12 o   66.389   3.6993   46.962   6.8618   46.962   6.8618   46.962   6.8618   66.389   5.2317   66.389   5.2317 -0.000000 0.000000 
1 1 1    0   45   13 o   50.962   4.2973   28.703   6.0467   28.703   6.0467   28.703   6.0467   50.962   6.0773   50.962   6.0773 -0.000000 0.000000 
1 1 1    0   45   14 o   20.470   7.0327   7.2376   4.7332   7.2376   4.7332   7.2376   4.7332   20.470   9.9457   20.470   9.9457 -0.000000 0.000000 
1 1 1    0   45   15 f   10.228   4.8553  -0.5224   3.8234  -0.5224   3.8234  -0.5224   3.8234   10.228   6.8665   10.228   6.8665 -0.000000 0.000000 
1 1 1    0   45   16 o   33.688   6.1616   14.748   5.0643   14.748   5.0643   14.748   5.0643   33.688   8.7139   33.688   8.7139 -0.000000 0.000000 
1 1 1    0   45   17 o   13.585   6.6657  -1.8577   8.2938  -1.8577   8.2938  -1.8577   8.2938   13.585   9.4267   13.585   9.4267 -0.000000 0.000000 
1 1 1    0   45   18 o   11.024   5.0606   0.7364   3.6488   0.7364   3.6488   0.7364   3.6488   11.024   7.1568   11.024   7.1568 -0.000000 0.000000 
1 1 1    0   45   19 o   11.634   5.3336   0.9227   4.0359   0.9227   4.0359   0.9227   4.0359   11.634   7.5429   11.634   7.5429 -0.000000 0.000000 
1 1 1    0   45   20 o   37.426   4.2015   15.880   4.1775   15.880   4.1775   15.880   4.1775   37.426   5.9419   37.426   5.9419 -0.000000 0.000000 
1 1 1    0   45   21 o   36.705   5.4092   16.741   4.9513   16.741   4.9513   16.741   4.9513   36.705   7.6498   36.705   7.6498 -0.000000 0.000000 
1 1 1    0   45   22 o   66.449   3.0297   46.830   5.6456   46.830   5.6456   46.830   5.6456   66.449   4.2846   66.449   4.2846 -0.000000 0.000000 
1 1 1    0   45   23 o   13.511   5.5373   3.0721   3.3878   3.0721   3.3878   3.0721   3.3878   13.511   7.8310   13.511   7.8310 -0.000000 0.000000 
1 1 1    0   45   24 o   10.812   4.7764   1.4296   2.9084   1.4296   2.9084   1.4296   2.9084   10.812   6.7549   10.812   6.7549 -0.000000 0.000000 
1 1 1    0   46    0 o   12.523   6.0874  -2.9473   6.6531  -2.9473   6.6531  -2.9473   6.6531   12.523   8.6089   12.523   8.6089 -0.000000 0.000000 
1 1 1    0   46    1 o   17.218   7.1117   5.0285   5.6585   5.0285   5.6585   5.0285   5.6585   17.218   10.057   17.218   10.057 -0.000000 0.000000 
1 1 1    0   46    2 o   50.539   4.5680   27.777   6.5636   27.777   6.5636   27.777   6.5636   50.539   6.4601   50.539   6.4601 -0.000000 0.000000 
1 1 1    0   46    3 o   40.232   7.0044   20.937   6.8942   20.937   6.8942   20.937   6.8942   40.232   9.9057   40.232   9.9057 -0.000000 0.000000 
1 1 1    0   46    4 o   63.327   4.0383   43.303   7.1222   43.303   7.1222   43.303   7.1222   63.327   5.7110   63.327   5.7110 -0.000000 0.000000 
1 1 1    0   46    5 o   22.476   8.9438   10.036   8.5267   10.036   8.5267   10.036   8.5267   22.476   12.648   22.476   12.648 -0.000000 0.000000 
1 1 1    0   46    6 o   16.039   7.3405   2.7006   7.5961   2.7006   7.5961   2.7006   7.5961   16.039   10.381   16.039   10.381 -0.000000 0.000000 
1 1 1    0   46    7 o   30.914   9.1774   16.370   8.0195   16.370   8.0195   16.370   8.0195   30.914   12.979   30.914   12.979 -0.000000 0.000000 
1 1 1    0   46    8 o   11.339   5.3437  -0.1403   4.4474  -0.1403   4.4474  -0.1403   4.4474   11.339   7.5572   11.339   7.5572 -0.000000 0.000000 
1 1 1    0   46    9 o   17.556   6.7297   5.3962   4.6247   5.3962   4.6247   5.3962   4.6247   17.556   9.5172   17.556   9.5172 -0.000000 0.000000 
1 1 1    0   46   10 o   34.274   5.2226   14.208   4.4389   14.208   4.4389   14.208   4.4389   34.274   7.3858   34.274   7.3858 -0.000000 0.000000 
1 1 1    0   46   11 o   8.8795   4.4992  -5.0402   4.7251  -5.0402   4.7251  -5.0402   4.7251   8.8795   6.3629   8.8795   6.3629 -0.000000 0.000000 
1 1 1    0   46   12 o   41.086   3.6057   17.980   4.2542   17.980   4.2542   17.980   4.2542   41.086   5.0993   41.086   5.0993 -0.000000 0.000000 
1 1 1    0   46   13 o   77.561   2.8264   62.769   6.1654   62.769   6.1654   62.769   6.1654   77.561   3.9971   77.561   3.9971 -0.000000 0.000000 
1 1 1    0   46   14 o   41.484   3.8655   19.209   4.4111   19.209   4.4111   19.209   4.4111   41.484   5.4667   41.484   5.4667 -0.000000 0.000000 
1 1 1    0   46   15 o   21.634   6.9623   7.9799   4.5844   7.9799   4.5844   7.9799   4.5844   21.634   9.8462   21.634   9.8462 -0.000000 0.000000 
1 1 1    0   46   16 o   13.752   6.3050   1.8116   5.6404   1.8116   5.6404   1.8116   5.6404   13.752   8.9166   13.752   8.9166 -0.000000 0.000000 
1 1 1    0   46   17 o   10.774   5.1088  -0.2140   4.2115  -0.2140   4.2115  -0.2140   4.2115   10.774   7.2249   10.774   7.2249 -0.000000 0.000000 
1 1 1    0   46   18 o   7.8883   3.9428  -2.6800   3.2998  -2.6800   3.2998  -2.6800   3.2998   7.8883   5.5759   7.8883   5.5759 -0.000000 0.000000 
1 1 1    0   46   19 o   10.401   4.8873   0.1811   3.6598   0.1811   3.6598   0.1811   3.6598   10.401   6.9117   10.401   6.9117 -0.000000 0.000000 
1 1 1    0   46   20 f   11.693   5.1777   1.6780   3.4426   1.6780   3.4426   1.6780   3.4426   11.693   7.3224   11.693   7.3224 -0.000000 0.000000 
1 1 1    0   46   21 o   6.8833   3.5143  -3.9733   3.0889  -3.9733   3.0889  -3.9733   3.0889   6.8833   4.9699   6.8833   4.9699 -0.000000 0.000000 
1 1 1    0   47    1 o   64.462   6.3627   49.243   11.329   49.243   11.329   49.243   11.329   64.462   8.9983   64.462   8.9983 -0.000000 0.000000 
1 1 1    0   47    2 o   51.826   9.2247   38.343   11.680   38.343   11.680   38.343   11.680   51.826   13.046   51.826   13.046 -0.000000 0.000000 
1 1 1    0   47    3 o   40.683   9.4780   25.901   9.6481   25.901   9.6481   25.901   9.6481   40.683   13.404   40.683   13.404 -0.000000 0.000000 
1 1 1    0   47    4 o   21.703   7.5782   8.5466   5.5290   8.5466   5.5290   8.5466   5.5290   21.703   10.717   21.703   10.717 -0.000000 0.000000 
1 1 1    0   47    5 o   14.559   6.5913   2.4989   5.8975   2.4989   5.8975   2.4989   5.8975   14.559   9.3215   14.559   9.3215 -0.000000 0.000000 
1 1 1    0   47    6 o   44.477   5.2578   23.161   6.1253   23.161   6.1253   23.161   6.1253   44.477   7.4356   44.477   7.4356 -0.000000 0.000000 
1 1 1    0   47    7 o   49.677   4.4657   27.937   6.1107   27.937   6.1107   27.937   6.1107   49.677   6.3154   49.677   6.3154 -0.000000 0.000000 
1 1 1    0   47    8 o   21.695   7.6803   8.8179   5.7094   8.8179   5.7094   8.8179   5.7094   21.695   10.862   21.695   10.862 -0.000000 0.000000 
1 1 1    0   47    9 o   12.376   5.7018   1.1005   4.6824   1.1005   4.6824   1.1005   4.6824   12.376   8.0635   12.376   8.0635 -0.000000 0.000000 
1 1 1    0   47   10 o   12.094   5.4848   1.3607   4.0993   1.3607   4.0993   1.3607   4.0993   12.094   7.7566   12.094   7.7566 -0.000000 0.000000 
1 1 1    0   47   11 o   13.920   5.8887   3.0060   4.0342   3.0060   4.0342   3.0060   4.0342   13.920   8.3279   13.920   8.3279 -0.000000 0.000000 
1 1 1    0   47   12 o   10.086   4.8673  -1.0844   4.0930  -1.0844   4.0930  -1.0844   4.0930   10.086   6.8833   10.086   6.8833 -0.000000 0.000000 
1 1 1    0   47   13 o   7.7511   3.8987  -3.1852   3.3692  -3.1852   3.3692  -3.1852   3.3692   7.7511   5.5136   7.7511   5.5136 -0.000000 0.000000 
1 1 1    0   47   14 o   10.413   4.8845   0.2159   3.6356   0.2159   3.6356   0.2159   3.6356   10.413   6.9077   10.413   6.9077 -0.000000 0.000000 
1 1 1    0   47   15 o   11.993   5.6291   0.6774   4.8379   0.6774   4.8379   0.6774   4.8379   11.993   7.9608   11.993   7.9608 -0.000000 0.000000 
1 1 1    0   47   16 o   43.113   4.7295   21.534   5.4532   21.534   5.4532   21.534   5.4532   43.113   6.6886   43.113   6.6886 -0.000000 0.000000 
1 1 1    0   47   17 o   42.157   3.7746   19.356   4.5386   19.356   4.5386   19.356   4.5386   42.157   5.3380   42.157   5.3380 -0.000000 0.000000 
1 1 1    0   47   18 o   10.648   4.8947   0.7737   3.4274   0.7737   3.4274   0.7737   3.4274   10.648   6.9221   10.648   6.9221 -0.000000 0.000000 
1 1 1    0   47   19 o   11.410   5.0021   1.7682   3.1313   1.7682   3.1313   1.7682   3.1313   11.410   7.0741   11.410   7.0741 -0.000000 0.000000 
1 1 1    0   48    0 o   83.883   5.9519   77.761   13.863   77.761   13.863   77.761   13.863   83.883   8.4172   83.883   8.4172 -0.000000 0.000000 
1 1 1    0   48    1 o   14.837   6.6887   2.8202   6.0170   2.8202   6.0170   2.8202   6.0170   14.837   9.4592   14.837   9.4592 -0.000000 0.000000 
1 1 1    0   48    2 o   11.468   5.7188  -4.2344   6.8400  -4.2344   6.8400  -4.2344   6.8400   11.468   8.0877   11.468   8.0877 -0.000000 0.000000 
1 1 1    0   48    3 o   22.208   8.6449   10.215   7.7303   10.215   7.7303   10.215   7.7303   22.208   12.226   22.208   12.226 -0.000000 0.000000 
1 1 1    0   48    4 o   17.534   7.6608   5.4581   7.2969   5.4581   7.2969   5.4581   7.2969   17.534   10.834   17.534   10.834 -0.000000 0.000000 
1 1 1    0   48    5 o   15.901   7.4999   2.2185   8.8057   2.2185   8.8057   2.2185   8.8057   15.901   10.606   15.901   10.606 -0.000000 0.000000 
1 1 1    0   48    6 f   9.2410   4.5949  -3.0343   4.3529  -3.0343   4.3529  -3.0343   4.3529   9.2410   6.4982   9.2410   6.4982 -0.000000 0.000000 
1 1 1    0   48    7 o   12.850   5.7545   1.9577   4.3889   1.9577   4.3889   1.9577   4.3889   12.850   8.1381   12.850   8.1381 -0.000000 0.000000 
1 1 1    0   48    8 o   30.366   7.2606   13.902   5.5662   13.902   5.5662   13.902   5.5662   30.366   10.268   30.366   10.268 -0.000000 0.000000 
1 1 1    0   48    9 o   16.075   7.0419   4.6011   6.1964   4.6011   6.1964   4.6011   6.1964   16.075   9.9588   16.075   9.9588 -0.000000 0.000000 
1 1 1    0   48   10 o   51.330   4.6152   30.483   6.5255   30.483   6.5255   30.483   6.5255   51.330   6.5269   51.330   6.5269 -0.000000 0.000000 
1 1 1    0   48   11 o   29.032   5.6523   11.209   4.0080   11.209   4.0080   11.209   4.0080   29.032   7.9936   29.032   7.9936 -0.000000 0.000000 
1 1 1    0   48   12 o   41.100   4.3352   19.175   4.8208   19.175   4.8208   19.175   4.8208   41.100   6.1309   41.100   6.1309 -0.000000 0.000000 
1 1 1    0   48   13 o   14.229   6.8197   0.7390   7.8506   0.7390   7.8506   0.7390   7.8506   14.229   9.6445   14.229   9.6445 -0.000000 0.000000 
1 1 1    0   48   14 o   15.530   5.9136   4.3355   3.5517   4.3355   3.5517   4.3355   3.5517   15.530   8.3631   15.530   8.3631 -0.000000 0.000000 
1 1 1    0   48   15 o   32.647   6.9302   15.449   5.5666   15.449   5.5666   15.449   5.5666   32.647   9.8008   32.647   9.8008 -0.000000 0.000000 
1 1 1    0   49    1 o   10.911   5.4798  -4.4554   6.5830  -4.4554   6.5830  -4.4554   6.5830   10.911   7.7496   10.911   7.7496 -0.000000 0.000000 
1 1 1    0   49    2 o   54.559   4.8291   34.685   7.2617   34.685   7.2617   34.685   7.2617   54.559   6.8293   54.559   6.8293 -0.000000 0.000000 
1 1 1    0   49    3 o   15.043   6.5970   3.7505   5.4500   3.7505   5.4500   3.7505   5.4500   15.043   9.3296   15.043   9.3296 -0.000000 0.000000 
1 1 1    0   49    4 o   8.8863   4.5497  -7.0778   5.4716  -7.0778   5.4716  -7.0778   5.4716   8.8863   6.4342   8.8863   6.4342 -0.000000 0.000000 
1 1 1    0   49    5 o   70.024   4.0015   54.060   7.8244   54.060   7.8244   54.060   7.8244   70.024   5.6590   70.024   5.6590 -0.000000 0.000000 
1 1 1    0   49    6 o   44.616   4.7253   22.946   5.6970   22.946   5.6970   22.946   5.6970   44.616   6.6825   44.616   6.6825 -0.000000 0.000000 
1 1 1    0   49    7 o   59.621   3.8522   39.161   6.3943   39.161   6.3943   39.161   6.3943   59.621   5.4479   59.621   5.4479 -0.000000 0.000000 
1 1 1    0   49    8 o   33.116   8.6108   18.407   7.4323   18.407   7.4323   18.407   7.4323   33.116   12.177   33.116   12.177 -0.000000 0.000000 
1 1 1    0   49    9 o   49.968   6.7710   32.595   8.5762   32.595   8.5762   32.595   8.5762   49.968   9.5756   49.968   9.5756 -0.000000 0.000000 
1 1 1    0   49   10 o   10.893   5.4151  -3.0660   6.0393  -3.0660   6.0393  -3.0660   6.0393   10.893   7.6581   10.893   7.6581 -0.000000 0.000000 
1 1 1    0   49   11 o   17.759   7.7265   6.8427   7.3617   6.8427   7.3617   6.8427   7.3617   17.759   10.927   17.759   10.927 -0.000000 0.000000 
1 1 1    0   50    0 o   21.421   8.8264   8.5505   8.6822   8.5505   8.6822   8.5505   8.6822   21.421   12.482   21.421   12.482 -0.000000 0.000000 
1 1 1    0   50    1 o   11.807   5.8795  -3.0267   7.1790  -3.0267   7.1790  -3.0267   7.1790   11.807   8.3149   11.807   8.3149 -0.000000 0.000000 
1 1 1    1    0    0 o  441.625   8.0215  1955.53  100.050  1955.53  100.050  1955.53  100.050  441.625   11.344  441.625   11.344 -0.000000 0.000000 
1 1 1    1    0    1 o   73.327   1.9251   53.995   3.9807   53.995   3.9807   53.995   3.9807   73.327   2.7225   73.327   2.7225 -0.000000 0.000000 
1 1 1    1    0    2 o  214.371   2.7443  460.077   16.628  460.077   16.628  460.077   16.628  214.371   3.8811  214.371   3.8811 -0.000000 0.000000 
1 1 1    1    0    3 o  119.311   2.6397  142.792   8.8889  142.792   8.8889  142.792   8.8889  119.311   3.7332  119.311   3.7332 -0.000000 0.000000 
1 1 1    1    0   25 o  130.503   3.9666  171.533   14.583  171.533   14.583  171.533   14.583  130.503   5.6097  130.503   5.6097 -0.000000 0.000000 
1 1 1    1    0   26 o  240.897   5.1998  583.713   35.357  583.713   35.357  583.713   35.357  240.897   7.3536  240.897   7.3536 -0.000000 0.000000 
1 1 1    1    0   27 o   40.397   4.1939   17.012   4.6062   17.012   4.6062   17.012   4.6062   40.397   5.9311   40.397   5.9311 -0.000000 0.000000 
1 1 1    1    0   28 o  208.778   4.8093  438.641   28.333  438.641   28.333  438.641   28.333  208.778   6.8014  208.778   6.8014 -0.000000 0.000000 
1 1 1    1    0   29 o  186.081   4.5513  348.477   23.892  348.477   23.892  348.477   23.892  186.081   6.4365  186.081   6.4365 -0.000000 0.000000 
1 1 1    1    0   30 o  108.945   3.8896  119.865   11.921  119.865   11.921  119.865   11.921  108.945   5.5007  108.945   5.5007 -0.000000 0.000000 
1 1 1    1    0   31 o  197.720   3.3113  392.291   18.495  392.291   18.495  392.291   18.495  197.720   4.6828  197.720   4.6828 -0.000000 0.000000 
1 1 1    1    0   32 o  147.229   2.9471  217.620   12.251  217.620   12.251  217.620   12.251  147.229   4.1678  147.229   4.1678 -0.000000 0.000000 
1 1 1    1    0   33 o   92.073   2.6868   85.335   6.9713   85.335   6.9713   85.335   6.9713   92.073   3.7997   92.073   3.7997 -0.000000 0.000000 
1 1 1    1    0   34 o   7.6604   3.6616  -0.8869   2.2421  -0.8869   2.2421  -0.8869   2.2421   7.6604   5.1783   7.6604   5.1783 -0.000000 0.000000 
1 1 1    1    0   35 o  108.187   2.7529  117.764   8.4001  117.764   8.4001  117.764   8.4001  108.187   3.8932  108.187   3.8932 -0.000000 0.000000 
1 1 1    1    0   36 o   64.390   2.7716   42.042   5.0089   42.042   5.0089   42.042   5.0089   64.390   3.9196   64.390   3.9196 -0.000000 0.000000 
1 1 1    1    0   37 o   10.223   4.6757   0.1375   3.0749   0.1375   3.0749   0.1375   3.0749   10.223   6.6124   10.223   6.6124 -0.000000 0.000000 
1 1 1    1    0   38 o   79.277   3.8441   64.259   8.5375   64.259   8.5375   64.259   8.5375   79.277   5.4364   79.277   5.4364 -0.000000 0.000000 
1 1 1    1    0   39 o  117.264   2.7762  138.706   9.1851  138.706   9.1851  138.706   9.1851  117.264   3.9261  117.264   3.9261 -0.000000 0.000000 
1 1 1    1    0   40 o   15.151   5.0910   3.4371   2.4668   3.4371   2.4668   3.4371   2.4668   15.151   7.1997   15.151   7.1997 -0.000000 0.000000 
1 1 1    1    0   41 o   79.852   3.8874   65.482   8.6955   65.482   8.6955   65.482   8.6955   79.852   5.4976   79.852   5.4976 -0.000000 0.000000 
1 1 1    1    0   42 o   11.557   4.9242   1.4874   2.8584   1.4874   2.8584   1.4874   2.8584   11.557   6.9639   11.557   6.9639 -0.000000 0.000000 
1 1 1    1    0   43 o   6.7626   3.3107  -1.2956   2.0273  -1.2956   2.0273  -1.2956   2.0273   6.7626   4.6820   6.7626   4.6820 -0.000000 0.000000 
1 1 1    1    0   44 o   27.189   4.1877   8.4974   2.8188   8.4974   2.8188   8.4974   2.8188   27.189   5.9222   27.189   5.9222 -0.000000 0.000000 
1 1 1    1    0   45 o   12.559   4.7860   2.3681   2.3279   2.3681   2.3279   2.3681   2.3279   12.559   6.7684   12.559   6.7684 -0.000000 0.000000 
1 1 1    1    0   46 o   11.695   5.1411   1.2725   3.3252   1.2725   3.3252   1.2725   3.3252   11.695   7.2706   11.695   7.2706 -0.000000 0.000000 
1 1 1    1    0   47 o   42.278   3.0780   18.787   3.6106   18.787   3.6106   18.787   3.6106   42.278   4.3529   42.278   4.3529 -0.000000 0.000000 
1 1 1    1    0   48 o   17.113   5.9512   4.6631   3.4043   4.6631   3.4043   4.6631   3.4043   17.113   8.4162   17.113   8.4162 -0.000000 0.000000 
1 1 1    1    0   49 o   62.600   2.7907   40.453   4.9007   40.453   4.9007   40.453   4.9007   62.600   3.9466   62.600   3.9466 -0.000000 0.000000 
1 1 1    1    0   50 o   12.812   4.7059   2.5876   2.1868   2.5876   2.1868   2.5876   2.1868   12.812   6.6552   12.812   6.6552 -0.000000 0.000000 
1 1 1    1    0   51 o   6.9614   3.3861  -1.0508   2.0659  -1.0508   2.0659  -1.0508   2.0659   6.9614   4.7887   6.9614   4.7887 -0.000000 0.000000 
1 1 1    1    0   52 o   19.121   6.2117   5.9486   3.6531   5.9486   3.6531   5.9486   3.6531   19.121   8.7846   19.121   8.7846 -0.000000 0.000000 
1 1 1    1    0   53 f   25.718   6.2545   9.5491   4.0855   9.5491   4.0855   9.5491   4.0855   25.718   8.8453   25.718   8.8453 -0.000000 0.000000 
1 1 1    1    0   54 o   35.449   3.1939   13.360   3.2225   13.360   3.2225   13.360   3.2225   35.449   4.5169   35.449   4.5169 -0.000000 0.000000 
1 1 1    1    0   55 o   15.322   5.0680   3.8399   2.4367   3.8399   2.4367   3.8399   2.4367   15.322   7.1672   15.322   7.1672 -0.000000 0.000000 
1 1 1    1    1    0 o  466.405   5.9295  2179.10   78.164  2179.10   78.164  2179.10   78.164  466.405   8.3855  466.405   8.3855 -0.000000 0.000000 
1 1 1    1    1    1 o   54.722   2.3118   29.972   2.5275   31.564   3.5752   28.382   3.5736   56.175   3.1822   53.269   3.3543 2.906612 4.623631 
1 1 1    1    1    2 o  281.434   3.9753  792.664   22.373  805.356   31.640  779.971   31.641  283.689   5.5766  279.179   5.6668 4.509949 7.950555 
1 1 1    1    1    3 o  465.078   5.8587  2166.50   54.494  2178.15   77.066  2154.86   77.067  466.330   8.2630  463.826   8.3077 2.503632 11.71736 
1 1 1    1    1    4 o  474.808   6.0120  2258.92   57.078  2313.94   80.722  2203.91   80.719  480.602   8.3981  469.015   8.6052 11.58676 12.02401 
1 1 1    1    1    5 o  547.594   9.6965  3014.73  106.192  3042.78  150.175  2986.68  150.180  550.156   13.648  545.033   13.777 5.122559 19.39306 
1 1 1    1    1    6 o   72.632   3.3927   52.818   4.9253   50.719   6.9700   54.911   6.9607   71.189   4.8954   74.075   4.6985 -2.885468 6.785337 
1 1 1    1    1    7 o  237.762   7.1655  566.483   34.074  566.483   34.074  ?   ?   237.762   7.1655  ?   ?       ?      ? 
1 1 1    1    1    8 o  434.624   11.232  1901.18   97.630  1901.18   97.630  ?   ?   434.624   11.232  ?   ?       ?      ? 
1 1 1    1    1    9 o  254.154   7.4886  648.173   38.065  648.173   38.065  ?   ?   254.154   7.4886  ?   ?       ?      ? 
1 1 1    1    1   10 o  331.351   9.0341  1103.45   59.869  1103.45   59.869  ?   ?   331.351   9.0341  ?   ?       ?      ? 
1 1 1    1    1   11 o  258.644   7.5785  670.883   39.203  670.883   39.203  ?   ?   258.644   7.5785  ?   ?       ?      ? 
1 1 1    1    1   12 o  197.714   6.4787  391.508   25.619  391.508   25.619  ?   ?   197.714   6.4787  ?   ?       ?      ? 
1 1 1    1    1   13 o  356.282   9.5391  1272.54   67.972  1272.54   67.972  ?   ?   356.282   9.5391  ?   ?       ?      ? 
1 1 1    1    1   14 o  147.966   5.7150  219.107   16.913  219.107   16.913  ?   ?   147.966   5.7150  ?   ?       ?      ? 
1 1 1    1    1   15 o  480.653   12.222  2318.01  117.491  2318.01  117.491  ?   ?   480.653   12.222  ?   ?       ?      ? 
1 1 1    1    1   16 o  186.122   6.3133  346.733   23.501  346.733   23.501  ?   ?   186.122   6.3133  ?   ?       ?      ? 
1 1 1    1    1   17 o  284.665   8.0989  811.694   46.110  811.694   46.110  ?   ?   284.665   8.0989  ?   ?       ?      ? 
1 1 1    1    1   18 o  866.121   21.166  7601.08  366.655  7601.08  366.655  ?   ?   866.121   21.166  ?   ?       ?      ? 
1 1 1    1    1   22 o  358.957   9.6538  1295.95   69.306  1295.95   69.306  ?   ?   358.957   9.6538  ?   ?       ?      ? 
1 1 1    1    1   23 o  217.773   6.8897  476.021   30.008  476.021   30.008  ?   ?   217.773   6.8897  ?   ?       ?      ? 
1 1 1    1    1   24 f   47.814   5.1258   22.923   4.9017   22.923   4.9017  ?   ?    47.814   5.1258  ?   ?       ?      ? 
1 1 1    1    1   25 o  237.053   7.2524  565.070   34.384  565.070   34.384  ?   ?   237.053   7.2524  ?   ?       ?      ? 
1 1 1    1    1   26 o  348.556   6.7051  1227.44   46.739  1210.51   66.108  1244.37   66.089  346.127   9.5497  350.984   9.4148 -4.857544 13.41022 
1 1 1    1    1   27 o   94.422   3.6971   89.500   6.9799   87.884   9.9222   91.084   9.8208   93.573   5.3018   95.271   5.1541 -1.697784 7.394218 
1 1 1    1    1   28 o  211.563   4.8253  450.482   20.414  460.286   28.886  440.700   28.853  213.876   6.7530  209.249   6.8944 4.627426 9.650672 
1 1 1    1    1   29 o  178.175   4.4340  319.186   15.798  311.843   22.307  326.575   22.377  176.110   6.3332  180.241   6.2075 -4.131012 8.868097 
1 1 1    1    1   30 o  143.706   3.6007  208.945   9.7004  202.622   16.853  212.078   11.863  141.967   5.9355  145.446   4.0780 -3.479248 7.201393 
1 1 1    1    1   31 o  166.284   3.7258  275.109   11.747  286.090   20.300  269.581   14.403  168.639   6.0189  163.929   4.3931 4.710739 7.451601 
1 1 1    1    1   32 o  320.105   5.4454  1031.83   32.902  1046.94   57.011  1024.29   40.288  321.305   8.8719  318.906   6.3165 2.398468 10.89075 
1 1 1    1    1   33 o  163.582   3.7749  270.532   11.612  265.246   20.106  273.178   14.224  162.206   6.1977  164.957   4.3113 -2.750610 7.549719 
1 1 1    1    1   34 o   65.516   3.2675   42.366   4.1079   45.952   6.9796   40.466   5.0811   67.552   5.1661   63.480   4.0022 4.072563 6.534973 
1 1 1    1    1   35 o  134.467   2.8621  181.710   7.6972  181.766   10.893  181.654   10.878  134.487   4.0498  134.446   4.0455 0.4045105E-01 5.724223 
1 1 1    1    1   36 o   21.621   4.6038   4.1788   2.1576   2.5264   2.6852   7.1892   3.6244   17.142   6.1474   26.099   6.8549 -8.957123 9.207642 
1 1 1    1    1   37 o   34.917   4.7607   12.842   3.2037   13.159   4.6350   12.551   4.4333   35.323   6.8036   34.510   6.6609 0.8133812 9.521317 
1 1 1    1    1   38 o   56.210   3.4448   32.630   3.6206   30.277   6.2368   33.826   4.4466   54.508   5.7210   57.912   3.8390 -3.404400 6.889685 
1 1 1    1    1   39 o   30.675   4.1911   9.7281   2.3927   10.119   4.1156   9.5284   2.9408   30.729   6.8706   30.622   4.8018 0.1072769 8.382288 
1 1 1    1    1   40 o   80.060   3.3000   65.285   4.9743   64.742   8.6070   65.558   6.0953   79.587   5.4073   80.533   3.7843 -0.9457397 6.600027 
1 1 1    1    1   41 o   45.490   3.5712   21.361   3.0041   20.570   5.3306   21.729   3.6365   44.672   5.9663   46.307   3.9266 -1.634533 7.142497 
1 1 1    1    1   42 f  101.941   3.4032  106.506   6.5094  107.062   7.9549  105.378   11.324  102.736   3.8715  101.147   5.5980 1.589104 6.806345 
1 1 1    1    1   43 o   59.501   3.3143   36.437   3.7138   36.640   4.5561   36.035   6.4109   60.012   3.7960   58.989   5.4340 1.022652 6.628531 
1 1 1    1    1   44 o   41.846   2.9838   17.990   2.4858   16.044   3.5132   19.941   3.5177   39.519   4.4449   44.173   3.9817 -4.654350 5.967533 
1 1 1    1    1   45 o   62.430   2.7478   39.904   3.4277   41.949   4.8583   37.877   4.8369   64.057   3.7922   60.803   3.9775 3.254635 5.495558 
1 1 1    1    1   46 o   39.947   3.8411   16.949   2.8119   17.234   3.3862   16.315   5.0466   40.906   4.1391   38.989   6.4718 1.916595 7.682182 
1 1 1    1    1   47 o   10.927   3.3753  -0.3693   1.4012  -0.9617   1.8864   0.3599   2.0928   9.7832   4.4422   12.072   5.0831 -2.288414 6.750661 
1 1 1    1    1   48 o   23.077   4.5937   5.6291   2.1368   4.5445   2.6354   7.7104   3.6508   20.257   6.0480   25.897   6.9160 -5.639879 9.187462 
1 1 1    1    1   49 o   11.710   3.4331   0.0624   1.3538   1.6449   2.1407  -0.9925   1.7478   14.148   5.4102   9.2722   4.2277 4.875574 6.866113 
1 1 1    1    1   50 o   18.434   4.2373   3.7582   1.7892   3.8926   2.4752   3.6111   2.5892   18.687   5.9177   18.182   6.0663 0.5050468 8.474615 
1 1 1    1    1   51 o   17.678   4.3650   3.4239   1.9058   3.9712   2.3844   2.4560   3.1712   18.702   5.7876   16.655   6.5358 2.047318 8.730012 
1 1 1    1    1   52 o   25.087   4.6751   7.4171   2.3323   6.8638   2.9726   8.3033   3.7618   24.136   6.1412   26.037   7.0506 -1.900631 9.350166 
1 1 1    1    1   53 o   51.150   3.6036   28.928   3.4862   30.249   6.0009   28.255   4.2830   51.142   5.8669   51.157   4.1862 -0.1411819E-01 7.207231 
1 1 1    1    1   54 o   38.881   4.1623   17.471   2.9648   18.694   5.1574   16.868   3.6234   38.697   6.9131   39.064   4.6377 -0.3677139 8.324665 
1 1 1    1    1   55 o   13.113   3.8716   0.1176   1.7076   3.0162   2.8967  -1.4262   2.1140   16.597   6.3090   9.6283   4.4895 6.969079 7.743293 
1 1 1    1    2    0 f  144.593   2.8067  209.581   11.459  209.581   11.459  209.581   11.459  144.593   3.9692  144.593   3.9692 -0.000000 0.000000 
1 1 1    1    2    1 o  401.354   5.2500  1612.88   42.142  1622.02   59.598  1603.74   59.596  402.493   7.4036  400.216   7.4455 2.277283 10.49998 
1 1 1    1    2    2 o  340.232   4.1802  1158.87   27.864  1160.26   35.968  1156.79   44.064  340.515   5.2815  339.949   6.4809 0.5655212 8.360408 
1 1 1    1    2    3 o  154.147   2.6012  237.278   7.8617  235.621   10.144  239.771   12.441  153.479   3.3046  154.815   4.0180 -1.335800 5.202401 
1 1 1    1    2    4 o  441.799   6.6504  1991.71   50.411  2026.42   58.213  1887.65  100.803  449.907   6.4694  433.690   11.622 16.21628 13.30085 
1 1 1    1    2    5 o  108.638   3.0562  116.689   6.2890  113.851   7.6944  122.403   10.916  106.680   3.6063  110.595   4.9351 -3.915382 6.112306 
1 1 1    1    2    6 o  423.684   6.6586  1797.40   53.229  1810.56   92.218  1790.83   65.184  424.628   10.859  422.741   7.7097 1.887604 13.31725 
1 1 1    1    2    7 o  490.536   7.7080  2435.18   71.017  2369.54  123.021  2467.99   86.972  485.103   12.680  495.968   8.7679 -10.86456 15.41603 
1 1 1    1    2    8 o  507.755   7.9041  2601.99   75.546  2576.14  130.866  2614.92   92.518  505.277   12.950  510.233   9.0663 -4.955414 15.80814 
1 1 1    1    2    9 o  207.921   4.0326  430.034   15.859  442.876   27.488  423.626   19.417  210.164   6.5396  205.678   4.7202 4.486465 8.065140 
1 1 1    1    2   10 o  225.768   4.9215  511.203   22.222  508.098   31.457  514.295   31.396  225.081   6.9879  226.454   6.9322 -1.373657 9.843085 
1 1 1    1    2   11 o  161.439   4.1606  261.074   13.432  257.640   19.026  264.488   18.967  160.378   5.9316  162.500   5.8359 -2.121780 8.321099 
1 1 1    1    2   12 o  220.938   4.8582  488.936   21.467  488.559   30.390  489.311   30.329  220.852   6.8801  221.023   6.8610 -0.1709137 9.716412 
1 1 1    1    2   13 o  167.375   4.2218  280.407   14.132  282.460   20.021  278.368   19.952  167.986   5.9592  166.764   5.9820 1.221664 8.443686 
1 1 1    1    2   14 o  692.904   12.043  4833.40  166.900  4838.63  236.063  4828.18  236.001  693.281   17.025  692.528   17.039 0.7528076 24.08698 
1 1 1    1    2   15 o  339.697   6.4760  1156.38   43.980  1194.65   62.236  1118.19   62.159  345.323   9.0112  334.070   9.3033 11.25244 12.95200 
1 1 1    1    2   16 o  805.672   13.914  6549.59  224.194  6535.91  317.090  6563.27  317.028  804.822   19.699  806.521   19.654 -1.699219 27.82705 
1 1 1    1    2   17 o  305.856   8.5172  937.231   52.101  937.231   52.101  ?   ?   305.856   8.5172  ?   ?       ?      ? 
1 1 1    1    2   18 o  380.063   10.054  1448.86   76.426  1448.86   76.426  ?   ?   380.063   10.054  ?   ?       ?      ? 
1 1 1    1    2   19 o  341.136   6.5386  1166.99   44.610  1159.07   63.123  1174.89   63.054  339.977   9.2835  342.296   9.2105 -2.319550 13.07728 
1 1 1    1    2   20 o  382.651   10.118   0.0000   0.0000  ?   ?   1470.08   77.434  ?   ?   382.651   10.118      ?      ? 
1 1 1    1    2   21 o  192.941   6.4478   0.0000   0.0000  ?   ?   373.154   24.881  ?   ?   192.941   6.4478      ?      ? 
1 1 1    1    2   22 o  286.002   5.7677  821.380   32.991  816.049   46.691  826.695   46.621  285.070   8.1895  286.933   8.1240 -1.862885 11.53546 
1 1 1    1    2   23 o  128.810   3.9240  166.486   10.097  157.827   14.314  175.061   14.245  125.464   5.7046  132.155   5.3896 -6.691139 7.847981 
1 1 1    1    2   24 o  237.908   7.2631  569.067   34.559  569.067   34.559  ?   ?   237.908   7.2631  ?   ?       ?      ? 
1 1 1    1    2   25 o  316.599   8.8056  1010.59   55.757  1010.59   55.757  ?   ?   316.599   8.8056  ?   ?       ?      ? 
1 1 1    1    2   26 o   79.325   5.1362   63.116   8.1486   63.116   8.1486  ?   ?    79.325   5.1362  ?   ?       ?      ? 
1 1 1    1    2   27 o   81.226   3.6489   66.281   5.9213   68.629   8.2901   63.836   8.4605   82.705   5.0119   79.748   5.3045 2.956070 7.297746 
1 1 1    1    2   28 o  302.632   6.0405  924.997   36.560  932.701   51.729  917.308   51.679  303.902   8.5109  301.361   8.5742 2.540314 12.08108 
1 1 1    1    2   29 o  125.656   3.9700  158.692   9.9684  151.911   14.147  165.379   14.048  122.974   5.7522  128.337   5.4731 -5.363068 7.939911 
1 1 1    1    2   30 o  216.473   4.8948  472.032   21.191  478.910   30.024  465.204   29.913  218.053   6.8845  214.893   6.9599 3.159897 9.789645 
1 1 1    1    2   31 o   93.375   3.8222   87.674   7.1327   85.079   10.176   90.180   10.001   92.006   5.5301   94.745   5.2776 -2.739395 7.644306 
1 1 1    1    2   32 o   57.139   3.8813   32.874   4.3985   27.572   6.1217   38.532   6.3241   52.349   5.8471   61.930   5.1059 -9.580990 7.762629 
1 1 1    1    2   33 o  111.993   3.8975  126.237   8.7295  127.266   12.405  125.228   12.287  112.445   5.5160  111.541   5.5077 0.9030914 7.794930 
1 1 1    1    2   34 o   88.932   3.3554   80.532   5.6061   76.648   9.6476   82.512   6.8885   87.199   5.5320   90.664   3.7989 -3.465637 6.710771 
1 1 1    1    2   35 o   61.074   3.7861   37.659   4.6208   38.917   6.4853   36.361   6.5854   62.124   5.2196   60.023   5.4857 2.100986 7.572131 
1 1 1    1    2   36 o  132.444   4.0375  177.659   10.692  183.395   15.180  172.013   15.061  134.585   5.6395  130.302   5.7793 4.283539 8.074961 
1 1 1    1    2   37 o   85.673   3.7779   74.416   6.4724   76.053   9.2100   72.817   9.0978   86.610   5.3169   84.736   5.3683 1.873856 7.555718 
1 1 1    1    2   38 o  133.154   3.5407  179.896   8.8699  179.890   15.406  179.899   10.848  132.824   5.7995  133.484   4.0635 -0.6600952 7.081406 
1 1 1    1    2   39 o  112.100   3.9255   0.0000   0.0000  ?   ?   127.034   8.8009  ?   ?   112.100   3.9255      ?      ? 
1 1 1    1    2   40 o   92.054   3.3428   87.229   5.7492   83.152   9.9890   89.249   7.0304   90.137   5.5410   93.971   3.7407 -3.834114 6.685515 
1 1 1    1    2   41 o   60.433   2.7340   36.996   3.3044   36.784   4.6790   37.206   4.6673   60.257   3.8826   60.609   3.8504 -0.3515053 5.468064 
1 1 1    1    2   42 o   69.874   3.2510   48.024   4.3136   44.436   5.2438   55.536   7.5865   66.161   3.9629   73.586   5.1549 -7.424713 6.502089 
1 1 1    1    2   43 o   56.314   3.3325   32.123   3.5857   31.100   4.4273   34.073   6.1131   55.233   4.0078   57.395   5.3255 -2.162003 6.665092 
1 1 1    1    2   44 f   35.626   4.5566   15.383   2.8072   18.140   3.4093   9.5777   4.9472   42.113   4.0477   29.138   8.1649 12.97500 9.113187 
1 1 1    1    2   45 o   38.281   3.0934   15.095   2.3684   15.017   3.3476   15.174   3.3512   38.179   4.3841   38.383   4.3654 -0.2039795 6.186860 
1 1 1    1    2   46 o   49.513   2.8555   25.221   2.8275   25.548   4.0063   24.896   3.9912   49.840   4.0191   49.186   4.0572 0.6534729 5.710902 
1 1 1    1    2   47 o   30.081   4.9168   0.0000   0.0000  ?   ?    9.5224   2.9581  ?   ?    30.081   4.9168      ?      ? 
1 1 1    1    2   48 o   42.476   2.9339   18.745   2.4900   19.924   3.5766   17.637   3.4687   43.796   4.0832   41.156   4.2140 2.639862 5.867769 
1 1 1    1    2   49 o   14.420   4.1087   1.2502   1.7663   0.8606   2.2204   1.9215   2.9148   13.020   5.3375   15.820   6.2479 -2.800554 8.217393 
1 1 1    1    2   50 o   33.876   3.8986   11.757   2.4945   8.9816   3.0877   16.971   4.2324   28.237   5.6670   39.514   5.3555 -11.27693 7.797249 
1 1 1    1    2   51 o   11.502   3.6207  -0.4426   1.5407  -0.7116   1.8424   0.1830   2.8096   9.8093   4.4273   13.194   5.7304 -3.384793 7.241459 
1 1 1    1    2   52 o   24.175   4.3677   6.8770   2.1179   7.3628   3.1055   6.4545   2.8957   24.948   6.2349   23.403   6.1182 1.545393 8.735354 
1 1 1    1    2   53 o   14.017   3.9805   1.5142   1.7029   1.1152   2.3316   1.9705   2.4931   13.249   5.4568   14.786   5.7966 -1.537163 7.960950 
1 1 1    1    2   54 o   17.758   5.3231   2.6723   2.3429   2.8972   7.3750   2.6471   2.4708   19.727   8.8830   15.789   5.8678 3.937741 10.64610 
1 1 1    1    2   55 o   25.042   4.1984   6.7802   2.0861   12.210   3.5840   3.9980   2.5655   31.900   5.8347   18.184   6.0385 13.71544 8.396865 
1 1 1    1    3    0 o  244.847   3.6517  600.490   25.264  600.490   25.264  600.490   25.264  244.847   5.1643  244.847   5.1643 -0.000000 0.000000 
1 1 1    1    3    1 o  368.788   4.4464  1359.72   32.151  1353.18   41.505  1369.54   50.837  367.715   5.6437  369.862   6.8724 -2.147644 8.892731 
1 1 1    1    3    2 o  279.321   3.2524  780.688   18.166  765.062   25.690  796.317   25.692  276.523   4.6452  282.118   4.5535 -5.594971 6.504723 
1 1 1    1    3    3 o  298.761   3.7607  890.502   22.047  879.326   28.456  907.286   34.871  296.444   4.7995  301.078   5.7910 -4.634247 7.521376 
1 1 1    1    3    4 o  254.543   3.3618  646.516   16.787  639.130   21.662  657.622   26.562  252.743   4.2853  256.342   5.1810 -3.598953 6.723601 
1 1 1    1    3    5 o  228.284   3.5039  521.745   15.989  501.537   22.608  541.967   22.615  223.857   5.0496  232.712   4.8591 -8.855209 7.007760 
1 1 1    1    3    6 o  162.495   2.6742  264.061   8.5247  263.517   11.025  264.870   13.444  162.296   3.3964  162.694   4.1316 -0.3985901 5.348413 
1 1 1    1    3    7 o  114.324   2.3700  130.602   5.3195  129.894   6.8854  131.648   8.3783  113.947   3.0213  114.702   3.6522 -0.7553101 4.739952 
1 1 1    1    3    8 o  241.885   3.6052  585.965   17.441  586.710   24.665  585.220   24.665  242.038   5.0953  241.730   5.1017 0.3079529 7.210363 
1 1 1    1    3    9 o  260.669   4.6823  686.136   22.924  667.367   39.719  695.511   28.071  257.850   7.7019  263.489   5.3268 -5.638275 9.364509 
1 1 1    1    3   10 o  293.486   5.0429  865.278   27.875  859.477   48.296  868.175   34.135  292.604   8.2527  294.368   5.7980 -1.763916 10.08583 
1 1 1    1    3   11 o  167.477   3.6315  279.803   11.485  283.857   19.903  277.779   14.062  168.352   5.9111  166.602   4.2202 1.749924 7.262962 
1 1 1    1    3   12 o  219.742   4.1627  481.623   17.274  488.808   29.935  478.035   21.151  220.927   6.7748  218.558   4.8388 2.369217 8.325426 
1 1 1    1    3   13 f  368.521   6.9194  1361.39   50.998  1358.51   72.159  1364.26   72.086  368.129   9.8008  368.911   9.7701 -0.7819519 13.83875 
1 1 1    1    3   14 o  149.149   4.0384  222.640   12.045  219.851   17.070  225.405   16.999  148.218   5.7585  150.080   5.6635 -1.862320 8.076793 
1 1 1    1    3   15 o  368.854   6.9331  1363.52   51.144  1349.67   72.359  1377.35   72.297  366.978   9.8588  370.731   9.7505 -3.753265 13.86612 
1 1 1    1    3   16 o  474.070   8.5220  2255.22   80.796  2285.09  114.302  2225.39  114.223  477.219   11.976  470.922   12.128 6.296204 17.04408 
1 1 1    1    3   17 o  295.547   8.3042  875.078   49.086  875.078   49.086  ?   ?   295.547   8.3042  ?   ?       ?      ? 
1 1 1    1    3   18 o  385.690   7.1904  1492.28   55.465  1487.89   78.469  1496.68   78.409  385.120   10.188  386.260   10.150 -1.140472 14.38076 
1 1 1    1    3   19 o  440.196   11.346   0.0000   0.0000  ?   ?   1945.90   99.887  ?   ?   440.196   11.346      ?      ? 
1 1 1    1    3   20 o  321.416   8.8350   0.0000   0.0000  ?   ?   1036.43   56.794  ?   ?   321.416   8.8350      ?      ? 
1 1 1    1    3   21 o  208.430   6.6918   0.0000   0.0000  ?   ?   435.586   27.895  ?   ?   208.430   6.6918      ?      ? 
1 1 1    1    3   22 o  263.796   7.7083   0.0000   0.0000  ?   ?   698.501   40.668  ?   ?   263.796   7.7083      ?      ? 
1 1 1    1    3   23 o  629.455   11.196  4046.83  140.938  3989.48  199.344  4104.16  199.288  624.899   15.950  634.012   15.716 -9.113464 22.39222 
1 1 1    1    3   24 o  232.658   5.0576  544.169   23.534  542.677   33.317  545.656   33.247  232.337   7.1699  232.979   7.1351 -0.6427765 10.11522 
1 1 1    1    3   25 o   88.509   5.1433   78.559   9.1046   78.559   9.1046  ?   ?    88.509   5.1433  ?   ?       ?      ? 
1 1 1    1    3   26 o  241.974   7.3435  589.219   35.539  589.219   35.539  ?   ?   241.974   7.3435  ?   ?       ?      ? 
1 1 1    1    3   27 o  121.376   3.8696  147.921   9.3928  150.048   13.286  145.795   13.281  122.252   5.4338  120.500   5.5108 1.751648 7.739187 
1 1 1    1    3   28 o   88.126   3.6964   77.985   6.5118   80.491   9.1849   75.452   9.2333   89.556   5.1280   86.696   5.3251 2.860321 7.392768 
1 1 1    1    3   29 o  100.879   3.7935  102.186   7.6520  101.256   10.908  103.086   10.737  100.422   5.4311  101.336   5.2977 -0.9132996 7.587028 
1 1 1    1    3   30 o  346.421   6.6986  1216.70   46.411  1218.41   65.680  1215.01   65.590  346.663   9.4732  346.179   9.4734 0.4839783 13.39727 
1 1 1    1    3   31 o  177.374   4.4378  316.732   15.740  309.383   22.262  324.078   22.257  175.303   6.3495  179.446   6.2015 -4.142776 8.875525 
1 1 1    1    3   32 o  204.328   4.7463  420.959   19.388  436.470   27.492  405.612   27.346  208.100   6.6054  200.557   6.8174 7.542465 9.492570 
1 1 1    1    3   33 o   75.598   3.7750   57.487   5.7064   58.947   8.1683   56.096   7.9752   76.535   5.3363   74.661   5.3409 1.874435 7.549968 
1 1 1    1    3   34 o   88.111   3.7857   78.260   6.6679   76.713   9.5180   79.752   9.3440   87.242   5.4549   88.979   5.2507 -1.736839 7.571361 
1 1 1    1    3   35 o   71.886   3.7717   52.157   5.4204   51.274   7.7319   53.011   7.6011   71.276   5.4239   72.495   5.2425 -1.219040 7.543322 
1 1 1    1    3   36 o   61.274   3.7176   37.953   4.5553   37.176   6.4068   38.748   6.4782   60.637   5.2830   61.912   5.2318 -1.275215 7.435137 
1 1 1    1    3   37 o   53.777   3.3629   28.875   3.4428   30.460   5.9153   28.064   4.2337   54.791   5.3980   52.763   4.0121 2.028629 6.725707 
1 1 1    1    3   38 o   18.956   4.5026   3.5063   1.9827   2.7543   3.3741   3.9030   2.4504   18.460   6.8576   19.453   5.8367 -0.9929333 9.005227 
1 1 1    1    3   39 o   49.251   3.9162   0.0000   0.0000  ?   ?    24.522   3.8575  ?   ?    49.251   3.9162      ?      ? 
1 1 1    1    3   40 o   94.062   3.7754   0.0000   0.0000  ?   ?    89.456   7.1024  ?   ?    94.062   3.7754      ?      ? 
1 1 1    1    3   41 o   63.234   2.7072   40.466   3.4181   43.749   4.9049   37.367   4.7661   65.746   3.7302   60.723   3.9245 5.022961 5.414410 
1 1 1    1    3   42 o   56.764   2.7479   32.779   3.1078   35.960   4.3900   29.583   4.4002   59.574   3.6845   53.955   4.0777 5.619255 5.495726 
1 1 1    1    3   43 o   64.888   3.5932   45.422   4.2371   48.898   5.1571   38.203   7.4324   69.345   3.7184   60.431   6.1495 8.914165 7.186346 
1 1 1    1    3   44 o   66.663   3.3731   45.378   4.2119   44.490   5.1097   47.260   7.4391   66.010   3.8704   67.317   5.5255 -1.306976 6.746190 
1 1 1    1    3   45 o   16.035   4.4092   1.4946   1.9196   0.6939   2.3104   3.2792   3.4494   13.174   5.4299   18.897   6.9485 -5.723202 8.818483 
1 1 1    1    3   46 o   18.668   4.1657   3.6927   1.7465   4.1191   2.4537   3.2548   2.4865   19.528   5.8369   17.807   5.9448 1.721630 8.331309 
1 1 1    1    3   47 o   87.331   3.8677   0.0000   0.0000  ?   ?    78.761   6.7555  ?   ?    87.331   3.8677      ?      ? 
1 1 1    1    3   48 o   17.843   4.0091   3.3051   1.6848   4.7509   2.3898   1.8763   2.3757   20.680   5.6284   15.006   5.7108 5.673868 8.018272 
1 1 1    1    3   49 o   63.394   3.3400   41.900   4.0390   40.351   4.9784   44.882   6.9085   62.210   4.0013   64.578   5.3489 -2.368431 6.679933 
1 1 1    1    3   50 o   14.457   4.1575   1.3439   1.8729   2.0059   2.2882  -0.0000   3.2601   14.936   5.6276   13.977   6.1213 0.9593868 8.315060 
1 1 1    1    3   51 o   22.566   4.0933   5.8972   1.8700   5.0062   2.6492   6.7821   2.6400   20.767   6.0261   24.364   5.5412 -3.597370 8.186505 
1 1 1    1    3   52 o   16.908   4.1973   2.6948   1.7792   4.7132   2.8461   1.4000   2.2796   20.058   6.3450   13.759   5.4963 6.298967 8.394526 
1 1 1    1    3   53 o   23.952   4.9591   6.8107   2.4798   9.7173   4.1266   5.1677   3.1025   27.400   7.3688   20.503   6.6387 6.897745 9.918249 
1 1 1    1    3   54 o   20.765   5.5543   5.8373   3.3349  -3.5384   9.0370   7.3154   3.5882   17.822   8.5823   23.709   7.0529 -5.886446 11.10853 
1 1 1    1    3   55 o   47.336   3.7392   24.436   3.4461   33.595   5.6194   18.915   4.3628   54.204   5.1835   40.467   5.3906 13.73745 7.478501 
1 1 1    1    4    0 o  331.916   4.5132  1103.49   42.335  1103.49   42.335  1103.49   42.335  331.916   6.3827  331.916   6.3827 -0.000000 0.000000 
1 1 1    1    4    1 o  219.223   2.7840  480.790   12.206  483.012   17.264  478.569   17.260  219.730   3.9285  218.717   3.9458 1.013229 5.568004 
1 1 1    1    4    2 o  454.894   4.7212  2071.89   42.951  2050.21   60.741  2093.57   60.742  452.511   6.7116  457.277   6.6417 -4.765594 9.442306 
1 1 1    1    4    3 o  263.027   3.0934  693.052   16.243  644.271   22.963  741.898   22.979  253.748   4.5248  272.306   4.2192 -18.55826 6.186778 
1 1 1    1    4    4 o  489.087   5.0254  2396.14   49.152  2359.11   69.509  2433.18   69.515  485.301   7.1615  492.874   7.0520 -7.572418 10.05072 
1 1 1    1    4    5 o  486.063   5.0282  2367.24   48.874  2411.81   69.118  2322.67   69.118  490.648   7.0435  481.478   7.1777 9.169647 10.05634 
1 1 1    1    4    6 o  466.148   5.4156  2176.17   49.501  2166.31   63.925  2190.92   78.233  464.949   6.8744  467.346   8.3699 -2.396790 10.83113 
1 1 1    1    4    7 o  212.811   3.0545  454.322   12.732  458.267   16.459  448.444   20.091  213.987   3.8458  211.636   4.7465 2.350128 6.109008 
1 1 1    1    4    8 o  107.301   2.3207  115.601   4.8835  117.251   6.3382  113.191   7.6608  108.254   2.9275  106.348   3.6018 1.905319 4.641437 
1 1 1    1    4    9 o  239.578   3.6042  574.918   17.269  567.616   24.420  582.222   24.423  238.054   5.1290  241.102   5.0649 -3.048126 7.208350 
1 1 1    1    4   10 o  329.349   4.4720  1086.97   29.456  1098.52   41.658  1075.42   41.656  331.103   6.2907  327.596   6.3578 3.506622 8.944021 
1 1 1    1    4   11 o   79.392   2.4333   63.072   3.8625   61.325   5.4630   64.819   5.4619   78.292   3.4889   80.492   3.3928 -2.199898 4.866545 
1 1 1    1    4   12 o  366.901   5.9756  1349.21   41.329  1348.25   71.596  1349.69   50.614  366.675   9.7628  367.127   6.8932 -0.4515381 11.95112 
1 1 1    1    4   13 o  455.035   8.2358  2077.37   74.952  2070.99  105.976  2083.76  106.020  454.333   11.663  455.736   11.632 -1.402924 16.47169 
1 1 1    1    4   14 o  461.197   7.2024  2127.05   62.695  2146.93  108.605  2117.12   76.780  462.633   11.738  459.760   8.3500 2.872406 14.40472 
1 1 1    1    4   15 o   67.850   3.4411   46.346   4.6219   54.178   6.5550   38.601   6.5178   73.589   4.4538   62.111   5.2469 11.47877 6.882294 
1 1 1    1    4   16 f  411.717   10.714  1699.82   88.219  1699.82   88.219  ?   ?   411.717   10.714  ?   ?       ?      ? 
1 1 1    1    4   17 o  456.697   11.699  2093.60  106.860  2093.60  106.860  ?   ?   456.697   11.699  ?   ?       ?      ? 
1 1 1    1    4   18 f   73.534   3.4908   54.175   5.1202   59.088   7.2762   49.356   7.2063   76.842   4.7345   70.225   5.1309 6.616875 6.981535 
1 1 1    1    4   19 o  145.178   5.6871   0.0000   0.0000  ?   ?   210.996   16.513  ?   ?   145.178   5.6871      ?      ? 
1 1 1    1    4   20 o  102.678   5.2081   0.0000   0.0000  ?   ?   105.558   10.695  ?   ?   102.678   5.2081      ?      ? 
1 1 1    1    4   21 o  195.769   6.4662   0.0000   0.0000  ?   ?   384.229   25.318  ?   ?   195.769   6.4662      ?      ? 
1 1 1    1    4   22 o  314.594   8.7094   0.0000   0.0000  ?   ?   994.619   54.798  ?   ?   314.594   8.7094      ?      ? 
1 1 1    1    4   23 o  199.779   4.6325  400.665   18.509  402.181   26.208  399.157   26.144  200.157   6.5469  199.402   6.5557 0.7548523 9.264953 
1 1 1    1    4   24 o  401.452   7.4897  1630.53   60.135  1635.68   85.085  1625.39   85.002  402.091   10.580  400.814   10.604 1.276825 14.97932 
1 1 1    1    4   25 o   73.062   5.0509   53.527   7.3806   53.527   7.3806  ?   ?    73.062   5.0509  ?   ?       ?      ? 
1 1 1    1    4   26 o  234.102   7.1931  551.451   33.678  551.451   33.678  ?   ?   234.102   7.1931  ?   ?       ?      ? 
1 1 1    1    4   27 o  210.621   6.7759  446.383   28.543  446.383   28.543  ?   ?   210.621   6.7759  ?   ?       ?      ? 
1 1 1    1    4   28 o   84.918   3.7056   72.343   6.2910   75.270   8.9998   69.546   8.7974   86.600   5.1962   83.237   5.2846 3.363136 7.411263 
1 1 1    1    4   29 o  158.991   4.2379  254.090   13.473  249.683   19.107  258.449   19.002  157.610   6.0613  160.371   5.9245 -2.761032 8.475836 
1 1 1    1    4   30 o   42.005   4.2385   17.923   3.5244   15.692   5.1289   19.919   4.8511   39.483   6.4951   44.527   5.4474 -5.044392 8.477060 
1 1 1    1    4   31 o  232.955   5.1072  547.485   23.795  545.324   33.685  549.638   33.617  232.490   7.2444  233.420   7.2009 -0.9301453 10.21444 
1 1 1    1    4   32 o  169.292   4.3462  288.580   14.715  291.971   20.819  285.194   20.801  170.292   6.1128  168.292   6.1799 2.000488 8.692351 
1 1 1    1    4   33 o   43.247   4.4634   19.563   3.6645   15.083   5.3000   23.667   5.0724   37.998   7.2344   48.495   5.2298 -10.49709 8.926787 
1 1 1    1    4   34 o   94.372   3.7776   89.758   7.1283   88.793   10.153   90.697   10.010   93.863   5.4087   94.882   5.2750 -1.018974 7.555102 
1 1 1    1    4   35 o   88.933   3.7270   79.877   6.6196   74.919   9.3544   84.851   9.3688   86.141   5.4297   91.724   5.1070 -5.583061 7.454088 
1 1 1    1    4   36 o  137.088   4.0642  190.435   11.143  191.852   15.825  189.042   15.692  137.592   5.7508  136.583   5.7445 1.009476 8.128406 
1 1 1    1    4   37 o   48.325   4.0131   24.067   3.8140   19.478   5.4704   28.408   5.3203   43.694   6.2599   52.956   5.0233 -9.261665 8.026194 
1 1 1    1    4   38 o   84.926   3.7628   73.461   6.3794   68.907   9.0685   77.923   8.9759   82.265   5.5118   87.588   5.1240 -5.322853 7.525603 
1 1 1    1    4   39 o   78.146   5.2472   0.0000   0.0000  ?   ?    62.281   8.2009  ?   ?    78.146   5.2472      ?      ? 
1 1 1    1    4   40 o   68.715   3.8205   0.0000   0.0000  ?   ?    47.766   5.2506  ?   ?    68.715   3.8205      ?      ? 
1 1 1    1    4   41 o   38.271   4.3683   0.0000   0.0000  ?   ?    14.892   3.3436  ?   ?    38.271   4.3683      ?      ? 
1 1 1    1    4   42 o   33.125   4.0763   11.588   2.4856   11.307   4.2484   11.734   3.0648   32.337   6.7856   33.912   4.5188 -1.575413 8.152505 
1 1 1    1    4   43 o   50.962   2.8416   26.496   2.8913   28.480   4.1148   24.562   4.0635   52.877   3.8909   49.046   4.1425 3.830883 5.683237 
1 1 1    1    4   44 o   67.006   3.3973   45.541   4.2421   44.132   5.1093   48.669   7.6110   65.734   3.8864   68.279   5.5734 -2.545464 6.794631 
1 1 1    1    4   45 o   41.401   4.2456   19.306   3.0602   20.920   3.7148   15.896   5.3982   45.115   4.1170   37.688   7.4263 7.427223 8.491181 
1 1 1    1    4   46 o   56.542   4.1407   34.085   4.6633   36.978   6.5432   31.099   6.6478   59.169   5.5292   53.915   6.1651 5.254642 8.281383 
1 1 1    1    4   47 o   29.252   3.7033   9.2545   2.1065   10.122   2.9301   8.3263   3.0307   31.060   4.7168   27.445   5.7105 3.615181 7.406584 
1 1 1    1    4   48 o   16.290   4.0028   2.6628   1.5983   2.5068   2.2221   2.8300   2.3005   15.930   5.6042   16.650   5.7170 -0.7201319 8.005672 
1 1 1    1    4   49 o   21.002   4.3613   5.1885   2.0404   6.4642   2.5676   3.0021   3.3613   24.064   5.4592   17.940   6.8029 6.123510 8.722545 
1 1 1    1    4   50 o   37.131   4.6638   15.551   2.9159   15.288   3.3698   16.337   5.8170   37.956   4.4390   36.307   8.2035 1.649879 9.327531 
1 1 1    1    4   51 o   39.864   3.1102   16.811   2.4509   13.630   3.3163   20.640   3.6383   35.591   4.6588   44.137   4.1217 -8.545414 6.220371 
1 1 1    1    4   52 o   24.391   4.9706   7.3368   2.5090   7.0407   4.2264   7.4979   3.1178   23.640   7.7504   25.141   6.2255 -1.500780 9.941150 
1 1 1    1    4   53 o   49.167   3.6242   26.837   3.4783   28.295   5.5967   25.920   4.4398   49.697   5.6308   48.638   4.5642 1.058975 7.248317 
1 1 1    1    4   54 o   18.700   4.8531   4.2155   2.3831   4.6218   3.4256   3.8344   3.3176   19.304   6.9413   18.096   6.7845 1.207714 9.706226 
1 1 1    1    4   55 o   19.369   5.1009   4.4210   2.5692   6.1514   4.2780   3.4448   3.2131   21.336   7.7486   17.402   6.6359 3.933899 10.20176 
1 1 1    1    5    0 o  1053.93   10.341 11150.21  308.138 11150.21  308.138 11150.21  308.138  1053.93   14.625  1053.93   14.625 -0.000000 0.000000 
1 1 1    1    5    1 o  495.849   5.1108  2462.63   50.684  2459.31   71.674  2465.95   71.682  495.514   7.2323  496.184   7.2234 -0.6699524 10.22170 
1 1 1    1    5    2 o  259.457   3.1012  673.596   16.092  671.063   22.759  676.129   22.757  258.968   4.3942  259.945   4.3773 -0.9762878 6.202367 
1 1 1    1    5    3 o  378.492   4.0832  1434.25   30.908  1447.39   43.712  1421.10   43.710  380.228   5.7481  376.755   5.8008 3.472839 8.166420 
1 1 1    1    5    4 o  469.110   4.8423  2204.74   45.428  2173.39   64.243  2236.08   64.248  465.769   6.8964  472.451   6.7995 -6.681641 9.684675 
1 1 1    1    5    5 o  343.065   3.7435  1178.41   25.685  1177.94   36.324  1178.87   36.326  342.997   5.2951  343.133   5.2932 -0.1361084 7.487067 
1 1 1    1    5    6 o  419.999   4.4120  1767.65   37.059  1748.96   52.405  1786.34   52.414  417.773   6.2720  422.224   6.2068 -4.450531 8.823984 
1 1 1    1    5    7 o  137.274   2.5241  189.213   6.7880  191.782   8.7900  185.416   10.684  138.443   3.1746  136.104   3.9250 2.339157 5.048115 
1 1 1    1    5    8 o  266.512   3.5325  712.702   18.441  717.935   23.836  704.897   29.107  267.776   4.4507  265.247   5.4868 2.528748 7.064964 
1 1 1    1    5    9 o  500.615   5.6958  2505.14   55.991  2463.15   72.312  2568.01   88.477  495.560   7.2960  505.669   8.7485 -10.10876 11.39155 
1 1 1    1    5   10 o  532.093   6.6591  2843.03   70.838  2752.48  100.174  2933.61  100.187  523.583   9.5662  540.603   9.2662 -17.02002 13.31822 
1 1 1    1    5   11 o  408.470   5.3200  1671.65   43.460  1682.60   61.462  1660.69   61.463  409.811   7.4988  407.128   7.5483 2.683228 10.63997 
1 1 1    1    5   12 o   90.925   2.4804   82.700   4.5106   82.468   6.3809   82.932   6.3770   90.797   3.5138   91.052   3.5018 -0.2551651 4.960804 
1 1 1    1    5   13 o  457.124   5.8109  2092.91   53.126  2099.11   75.132  2086.70   75.132  457.803   8.2057  456.445   8.2301 1.357727 11.62186 
1 1 1    1    5   14 o  317.842   5.3090  1009.35   31.846  1018.03   55.173  1005.02   38.999  318.798   8.6532  316.885   6.1535 1.912476 10.61805 
1 1 1    1    5   15 o  900.567   13.413  8194.68  227.411  8125.77  393.894  8229.12  278.518  896.457   21.970  904.677   15.393 -8.220703 26.82558 
1 1 1    1    5   16 o  364.796   6.8814  1334.03   50.201  1355.24   70.966  1312.78   71.025  367.706   9.6498  361.885   9.8132 5.820099 13.76287 
1 1 1    1    5   17 o   49.566   3.5168   24.684   3.4722   22.938   5.0159   26.290   4.8114   47.874   5.2386   51.258   4.6933 -3.383404 7.033518 
1 1 1    1    5   18 o  394.176   10.337   0.0000   0.0000  ?   ?   1559.04   81.490  ?   ?   394.176   10.337      ?      ? 
1 1 1    1    5   19 o   57.227   3.5118   32.765   4.0177   33.175   5.7807   32.382   5.5879   57.572   5.0204   56.881   4.9119 0.6909065 7.023630 
1 1 1    1    5   20 o  153.252   4.1156  235.336   12.610  228.894   17.867  241.729   17.800  151.158   5.9100  155.347   5.7293 -4.188431 8.231174 
1 1 1    1    5   22 o  291.245   8.2368   0.0000   0.0000  ?   ?   852.274   47.979  ?   ?   291.245   8.2368      ?      ? 
1 1 1    1    5   23 o  248.723   5.2613  621.966   26.170  614.279   37.050  629.619   36.970  247.180   7.4946  250.267   7.3861 -3.086655 10.52251 
1 1 1    1    5   24 o   58.730   3.4758   34.622   4.0755   32.279   5.7674   36.959   5.7598   56.738   5.0825   60.722   4.7427 -3.983955 6.951657 
1 1 1    1    5   25 o  137.531   3.9576  189.798   10.883  195.790   15.443  183.887   15.339  139.693   5.5274  135.368   5.6655 4.324387 7.915150 
1 1 1    1    5   26 o  109.727   5.3002  120.820   11.632  120.820   11.632  ?   ?   109.727   5.3002  ?   ?       ?      ? 
1 1 1    1    5   27 o  177.483   6.2230  316.676   22.090  316.676   22.090  ?   ?   177.483   6.2230  ?   ?       ?      ? 
1 1 1    1    5   28 o  176.886   4.4094  314.540   15.599  313.224   22.123  315.842   21.997  176.513   6.2666  177.258   6.2048 -0.7451630 8.818729 
1 1 1    1    5   29 o   94.166   3.7401   89.075   7.0397   86.915   10.043   91.161   9.8704   93.036   5.3975   95.296   5.1788 -2.260864 7.480157 
1 1 1    1    5   30 o  188.542   4.5549  357.879   17.173  351.098   24.333  364.607   24.238  186.748   6.5150  190.335   6.3672 -3.587463 9.109726 
1 1 1    1    5   31 o  111.842   3.8237  125.753   8.5485  120.891   12.074  130.639   12.104  109.664   5.5052  114.021   5.3080 -4.356651 7.647339 
1 1 1    1    5   32 o  139.686   4.0642  196.358   11.352  192.906   16.112  199.762   15.997  138.456   5.8183  140.916   5.6762 -2.460403 8.128478 
1 1 1    1    5   33 o   83.980   3.7404   71.063   6.2772   68.686   8.9519   73.363   8.8046   82.583   5.4199   85.377   5.1563 -2.793968 7.480843 
1 1 1    1    5   34 o   98.303   3.7630   97.361   7.3974   98.949   10.552   95.826   10.373   99.090   5.3244   97.515   5.3189 1.575584 7.525963 
1 1 1    1    5   35 o   97.409   3.7653   95.819   7.3346   94.903   10.419   96.719   10.327   96.939   5.3738   97.879   5.2756 -0.9402237 7.530551 
1 1 1    1    5   36 o   98.384   5.3059   0.0000   0.0000  ?   ?    97.928   10.440  ?   ?    98.384   5.3059      ?      ? 
1 1 1    1    5   37 o  103.858   3.8168  109.575   7.9252  106.973   11.255  112.134   11.161  102.609   5.4846  105.108   5.3094 -2.498337 7.633500 
1 1 1    1    5   38 o   18.336   4.4687   2.7582   2.0809   4.8902   3.1099   1.0299   2.8001   21.730   6.5867   14.943   6.0408 6.786999 8.937302 
1 1 1    1    5   39 o   62.427   3.7238   39.743   4.6441   42.320   6.6355   37.268   6.5021   64.438   5.1488   60.417   5.3810 4.020527 7.447509 
1 1 1    1    5   40 o   24.169   6.6473   0.0000   0.0000  ?   ?    6.2464   3.3119  ?   ?    24.169   6.6473      ?      ? 
1 1 1    1    5   41 o  100.210   5.3835   0.0000   0.0000  ?   ?   103.010   10.790  ?   ?   100.210   5.3835      ?      ? 
1 1 1    1    5   42 o   72.155   3.2918   52.914   4.5333   54.245   7.6875   52.205   5.6131   72.617   5.2932   71.693   3.9147 0.9243088 6.583512 
1 1 1    1    5   43 o   97.052   3.4128   98.727   6.1769   91.526   10.667  102.359   7.5764   93.812   5.6853  100.292   3.7772 -6.479576 6.825675 
1 1 1    1    5   44 o   20.637   4.6502   3.9042   2.3875   0.9286   3.2656   7.3209   3.4993   15.507   6.4287   25.768   6.7208 -10.26085 9.300427 
1 1 1    1    5   45 o   31.199   4.6543   11.393   2.6254   12.568   3.1364   8.6429   4.7992   34.864   4.4980   27.534   8.1496 7.330048 9.308524 
1 1 1    1    5   46 o   87.081   4.0575   80.822   7.0224   90.734   9.9393   70.943   9.9229   92.758   5.3577   81.403   6.0949 11.35468 8.114949 
1 1 1    1    5   47 o  112.567   3.5495  133.720   7.4777  133.477   9.1176  134.217   13.069  113.496   4.0167  111.639   5.8534 1.856499 7.099034 
1 1 1    1    5   48 o   16.529   4.4454   1.8888   2.1658  -0.1746   2.9947   4.1517   3.1361   13.416   5.8713   19.641   6.6764 -6.225462 8.890745 
1 1 1    1    5   49 o   55.971   3.4149   33.665   3.6068   34.543   4.4693   32.026   6.1079   57.616   3.8785   54.325   5.6216 3.291618 6.829773 
1 1 1    1    5   50 o   48.258   2.9841   24.590   2.8795   24.389   4.0230   24.802   4.1232   48.077   4.1839   48.438   4.2561 -0.3606415 5.968216 
1 1 1    1    5   51 o   20.511   4.9721   5.0555   2.6417   1.1488   4.9368   6.6229   3.1271   17.393   7.5757   23.630   6.4416 -6.236511 9.944131 
1 1 1    1    5   52 o   17.967   4.5845   3.5126   2.2928   0.1628   4.0744   5.0648   2.7736   15.238   6.7459   20.695   6.2098 -5.457127 9.168908 
1 1 1    1    5   53 o   51.043   2.9805   28.054   3.0163   33.191   4.4003   23.501   4.1428   55.667   3.9523   46.420   4.4623 9.247097 5.960936 
1 1 1    1    5   54 o   22.092   4.0960   5.7598   1.9472   8.9182   2.9146   3.2137   2.6169   27.419   5.5088   16.765   6.0631 10.65377 8.191939 
1 1 1    1    5   55 f   26.884   4.0187   8.7118   2.0987   7.3114   2.9283   10.191   3.0093   24.300   6.0431   29.468   5.2990 -5.167698 8.037368 
1 1 1    1    6    0 o  104.812   1.8432  110.074   5.4567  110.074   5.4567  110.074   5.4567  104.812   2.6066  104.812   2.6066 -0.000000 0.000000 
1 1 1    1    6    1 o  941.769   8.6633  8934.49  161.354  8818.16  246.467  9021.74  213.454  935.984   13.166  947.555   11.263 -11.57135 17.32664 
1 1 1    1    6    2 o  450.222   4.3994  2032.75   39.182  2011.98   59.846  2048.33   51.836  448.154   6.6769  452.290   5.7304 -4.135895 8.798766 
1 1 1    1    6    3 o  303.336   3.4436  921.271   20.884  892.917   29.529  949.648   29.541  298.660   4.9436  308.012   4.7954 -9.351074 6.887292 
1 1 1    1    6    4 o  170.450   2.4607  290.704   8.3883  292.438   11.865  288.971   11.861  170.959   3.4702  169.942   3.4896 1.017029 4.921325 
1 1 1    1    6    5 o  304.065   3.4129  925.810   20.752  908.040   29.344  943.589   29.352  301.142   4.8722  306.988   4.7806 -5.845428 6.825858 
1 1 1    1    6    6 o   76.937   1.9396   59.216   2.9840   57.746   4.2015   60.712   4.2387   75.973   2.7651   77.900   2.7206 -1.927132 3.879142 
1 1 1    1    6    7 o  170.518   2.7700  290.391   9.2745  287.656   11.997  294.454   14.622  169.537   3.5380  171.498   4.2630 -1.960831 5.539938 
1 1 1    1    6    8 o   78.791   2.2604   63.090   3.4714   67.098   4.5201   57.327   5.4204   81.895   2.7597   75.686   3.5808 6.208969 4.520852 
1 1 1    1    6    9 o  106.473   2.3367  113.863   4.8787  115.728   6.3344  111.144   7.6492  107.555   2.9447  105.392   3.6289 2.162987 4.673400 
1 1 1    1    6   10 o  449.687   5.7456  2027.34   51.666  1988.39   73.149  2066.13   72.986  445.364   8.2123  454.010   8.0379 -8.646027 11.49125 
1 1 1    1    6   11 o  130.257   2.4748  169.477   6.3354  168.383   8.2163  171.081   9.9495  129.744   3.1664  130.771   3.8042 -1.027008 4.949514 
1 1 1    1    6   12 o  386.010   6.2314  1492.75   45.349  1493.12   78.560  1492.56   55.537  385.925   10.178  386.095   7.1921 -0.1697693 12.46278 
1 1 1    1    6   13 o   35.737   2.4231   12.785   1.7298   12.069   2.4473   13.501   2.4454   34.736   3.5228   36.739   3.3281 -2.003105 4.846243 
1 1 1    1    6   14 o  421.491   6.6994  1785.02   53.162  1765.60   92.088  1794.73   65.108  419.621   10.973  423.361   7.6894 -3.739838 13.39880 
1 1 1    1    6   15 o  196.352   4.5450  385.997   17.840  371.908   25.186  400.187   25.275  192.751   6.5332  199.952   6.3203 -7.200378 9.090038 
1 1 1    1    6   16 o  203.544   3.9842  412.890   15.318  419.989   26.548  409.347   18.755  204.822   6.4807  202.266   4.6362 2.556351 7.968356 
1 1 1    1    6   17 o  340.380   9.1968   0.0000   0.0000  ?   ?   1161.58   62.608  ?   ?   340.380   9.1968      ?      ? 
1 1 1    1    6   18 o  145.521   5.6589   0.0000   0.0000  ?   ?   211.985   16.470  ?   ?   145.521   5.6589      ?      ? 
1 1 1    1    6   19 o  108.649   3.7058  118.178   8.0521  117.694   11.438  118.653   11.338  108.427   5.2744  108.870   5.2070 -0.4423981 7.411633 
1 1 1    1    6   20 o   60.565   3.4744   36.701   4.2048   38.942   6.0344   34.585   5.8623   62.362   4.8382   58.767   4.9877 3.594616 6.948742 
1 1 1    1    6   21 o  136.415   5.5446   0.0000   0.0000  ?   ?   186.445   15.127  ?   ?   136.415   5.5446      ?      ? 
1 1 1    1    6   22 o  101.843   5.1388   0.0000   0.0000  ?   ?   103.933   10.467  ?   ?   101.843   5.1388      ?      ? 
1 1 1    1    6   23 o  112.334   3.7392  126.565   8.3995  124.778   11.926  128.325   11.832  111.543   5.3461  113.124   5.2294 -1.581299 7.478475 
1 1 1    1    6   24 o   19.578   4.1583   3.8672   1.7948   2.8231   2.6027   4.8137   2.4782   17.639   6.0785   21.517   5.6761 -3.878525 8.316666 
1 1 1    1    6   25 o  210.955   4.7730  447.324   20.135  456.433   28.499  438.247   28.451  213.110   6.6866  208.801   6.8130 4.308578 9.546074 
1 1 1    1    6   26 o  209.926   6.7453  443.275   28.320  443.275   28.320  ?   ?   209.926   6.7453  ?   ?       ?      ? 
1 1 1    1    6   27 o  160.687   5.9851  259.473   19.235  259.473   19.235  ?   ?   160.687   5.9851  ?   ?       ?      ? 
1 1 1    1    6   28 o  260.056   7.6946  681.716   40.021  681.716   40.021  ?   ?   260.056   7.6946  ?   ?       ?      ? 
1 1 1    1    6   29 o  112.511   3.8135  127.132   8.5803  126.745   12.215  127.510   12.055  112.338   5.4366  112.684   5.3492 -0.3464203 7.626988 
1 1 1    1    6   30 o   86.525   3.7230   75.359   6.4284   70.613   9.1772   79.931   9.0075   83.829   5.4738   89.221   5.0479 -5.391670 7.446004 
1 1 1    1    6   31 o  179.589   4.4383  324.772   15.938  334.238   22.605  315.416   22.474  182.206   6.2032  176.973   6.3494 5.233093 8.876652 
1 1 1    1    6   32 o   89.819   3.6918   81.098   6.6317   81.941   9.3881   80.259   9.3692   90.286   5.1991   89.351   5.2429 0.9353256 7.383666 
1 1 1    1    6   33 o  123.330   3.9319  153.286   9.6984  153.934   13.741  152.643   13.691  123.590   5.5590  123.070   5.5621 0.5197144 7.863823 
1 1 1    1    6   34 o  189.915   4.5884  364.940   17.428  368.378   24.682  361.521   24.611  190.815   6.4675  189.016   6.5104 1.798859 9.176811 
1 1 1    1    6   35 o   84.136   3.6919   71.461   6.2097   74.512   8.8663   68.524   8.6998   85.907   5.1604   82.364   5.2813 3.542809 7.383897 
1 1 1    1    6   36 o  119.338   3.9001  144.326   9.3069  142.068   13.217  146.547   13.108  118.394   5.5817  120.283   5.4487 -1.889557 7.800244 
1 1 1    1    6   37 o   61.043   3.7475   37.838   4.5744   38.741   6.4895   36.946   6.4490   61.775   5.2526   60.311   5.3465 1.464088 7.494956 
1 1 1    1    6   38 o   83.488   3.6997   70.892   6.1747   74.004   8.8112   67.889   8.6556   85.306   5.1645   81.670   5.2991 3.635979 7.399481 
1 1 1    1    6   39 o   39.684   3.9909   16.135   3.1625   15.523   4.5407   16.711   4.4072   38.922   5.8332   40.446   5.4482 -1.524929 7.981794 
1 1 1    1    6   40 o   95.027   5.3174   0.0000   0.0000  ?   ?    92.445   10.106  ?   ?    95.027   5.3174      ?      ? 
1 1 1    1    6   41 o  100.418   5.3685   0.0000   0.0000  ?   ?   103.471   10.782  ?   ?   100.418   5.3685      ?      ? 
1 1 1    1    6   42 o   37.786   5.7035   0.0000   0.0000  ?   ?    14.775   4.3102  ?   ?    37.786   5.7035      ?      ? 
1 1 1    1    6   43 o   74.504   3.7833   57.504   5.6374   57.172   7.9651   57.837   7.9800   74.284   5.3613   74.725   5.3396 -0.4409561 7.566663 
1 1 1    1    6   44 o   19.200   4.8099   3.3653   2.5068   5.3674   3.2060   0.2154   4.0213   22.274   6.6749   16.127   6.9272 6.146881 9.619804 
1 1 1    1    6   45 o   48.310   3.5184   24.655   3.2332   23.112   5.3784   25.529   4.0459   46.784   5.7481   49.836   4.0593 -3.051929 7.036894 
1 1 1    1    6   46 o   30.478   5.3270   10.859   3.2706   12.908   4.4592   8.4732   4.8114   33.934   6.8104   27.022   8.1931 6.911987 10.65408 
1 1 1    1    6   47 o   17.675   5.9113   3.2708   2.4586   3.2708   2.4586  ?   ?    17.675   5.9113  ?   ?       ?      ? 
1 1 1    1    6   48 o   22.080   5.0142   5.5194   2.5768   6.9506   3.5602   3.9447   3.7344   24.473   6.9488   19.688   7.2307 4.784788 10.02838 
1 1 1    1    6   49 o   35.051   3.9999   13.365   2.5919   13.973   4.4343   13.050   3.1944   34.960   6.5834   35.143   4.5449 -0.1833534 7.999817 
1 1 1    1    6   50 o   16.441   4.5830   1.6008   1.9332   4.3511   4.0277   0.7775   2.2036   20.119   7.4887   12.763   5.2854 7.356233 9.166066 
1 1 1    1    6   51 o   37.966   3.5421   15.688   2.5903   15.646   4.2503   15.713   3.2673   37.495   5.6678   38.438   4.2500 -0.9431534 7.084229 
1 1 1    1    6   52 o   41.294   3.0160   18.256   2.4873   16.975   3.4419   19.657   3.5985   39.737   4.3308   42.852   4.1988 -3.114620 6.032073 
1 1 1    1    6   53 o   28.453   3.8527   9.5312   2.1041   7.6238   3.1585   11.053   2.8211   25.025   6.3084   31.881   4.4245 -6.856010 7.705371 
1 1 1    1    6   54 o   42.874   3.0630   20.161   2.5890   24.744   3.7838   16.127   3.5502   47.764   3.9609   37.984   4.6732 9.779846 6.126018 
1 1 1    1    6   55 o   26.494   3.9103   8.4405   2.0393   6.8391   2.9401   9.9254   2.8311   23.317   6.1969   29.671   4.7707 -6.354015 7.820593 
1 1 1    1    7    0 o  584.229   5.1293  3419.13   84.729  3419.13   84.729  3419.13   84.729  584.229   7.2539  584.229   7.2539 -0.000000 0.000000 
1 1 1    1    7    1 o  139.241   1.9892  193.956   5.5396  194.380   7.8337  193.531   7.8346  139.393   2.8099  139.089   2.8164 0.3046570 3.978417 
1 1 1    1    7    2 o  202.353   2.5062  409.362   10.044  412.361   15.336  407.109   13.292  202.993   3.7775  201.714   3.2948 1.279068 5.012485 
1 1 1    1    7    3 o  429.624   4.2572  1856.07   36.135  1804.89   55.185  1894.49   47.811  424.349   6.5023  434.898   5.4968 -10.54913 8.514374 
1 1 1    1    7    4 o  267.582   3.1724  716.859   16.977  720.035   24.014  713.686   24.005  268.176   4.4773  266.989   4.4955 1.186279 6.344707 
1 1 1    1    7    5 o  163.829   2.4275  268.599   7.9540  268.147   11.249  269.050   11.248  163.691   3.4361  163.967   3.4300 -0.2755280 4.855036 
1 1 1    1    7    6 o  278.964   3.2647  779.261   18.214  773.185   25.758  785.339   25.760  277.875   4.6348  280.053   4.5992 -2.178406 6.529466 
1 1 1    1    7    7 o  110.734   2.1451  122.708   4.7495  126.034   6.7159  119.379   6.7176  112.236   2.9919  109.231   3.0749 3.004944 4.290275 
1 1 1    1    7    8 o  103.436   2.3612  107.402   4.7915  108.920   6.2233  105.191   7.5085  104.343   2.9822  102.530   3.6616 1.812981 4.722367 
1 1 1    1    7    9 o  411.308   4.8527  1699.55   39.068  1718.55   50.472  1671.16   61.707  414.262   6.0918  408.355   7.5556 5.906311 9.705496 
1 1 1    1    7   10 o  445.928   5.7307  1992.92   51.092  2054.05   72.252  1931.79   72.258  452.782   7.9786  439.073   8.2284 13.70865 11.46147 
1 1 1    1    7   11 o  293.906   4.1199  864.546   24.217  862.573   34.242  866.521   34.256  293.570   5.8319  294.242   5.8210 -0.6716919 8.239861 
1 1 1    1    7   12 o  905.594   10.995  8246.45  199.136  8255.26  281.615  8237.64  281.628  906.081   15.540  905.107   15.558 0.9734497 21.98960 
1 1 1    1    7   13 o  336.659   4.1642  1134.49   27.486  1135.38   35.528  1133.16   43.378  336.849   5.2735  336.468   6.4461 0.3812561 8.328383 
1 1 1    1    7   14 o  221.988   4.8708  493.334   21.624  487.394   30.555  499.295   30.607  220.648   6.9239  223.328   6.8525 -2.680069 9.741522 
1 1 1    1    7   15 o   71.208   2.9995   50.783   4.0226   50.890   4.9234   50.568   6.9766   71.327   3.4513   71.090   4.9069 0.2371140 5.999073 
1 1 1    1    7   16 o  506.951   7.7695  2560.01   74.531  2521.55   91.293  2636.89  129.060  501.556   9.1010  512.345   12.595 -10.78864 15.53902 
1 1 1    1    7   17 o  606.573   10.653  3705.73  129.231  3722.35  182.791  3689.13  182.730  607.941   15.034  605.205   15.097 2.736572 21.30530 
1 1 1    1    7   18 o  139.469   3.9705  194.963   11.057  182.454   15.660  207.398   15.614  134.998   5.8002  143.941   5.4237 -8.943222 7.940987 
1 1 1    1    7   19 o  355.265   6.7449  1267.48   47.923  1258.36   67.815  1276.57   67.732  353.983   9.5788  356.547   9.4983 -2.564453 13.48972 
1 1 1    1    7   20 o  312.913   5.3570  989.889   31.482  961.009   54.521  1004.33   38.560  309.271   8.8144  316.555   6.0905 -7.284088 10.71392 
1 1 1    1    7   22 o   94.199   5.0705   0.0000   0.0000  ?   ?    88.935   9.5526  ?   ?    94.199   5.0705      ?      ? 
1 1 1    1    7   23 o  113.120   3.7323  128.328   8.4438  128.978   11.989  127.689   11.894  113.404   5.2860  112.837   5.2706 0.5671005 7.464625 
1 1 1    1    7   24 o  384.074   7.2111  1491.47   55.390  1504.67   78.382  1478.31   78.286  385.787   10.159  382.360   10.237 3.427582 14.42219 
1 1 1    1    7   25 o  253.731   5.3296  648.076   27.046  646.543   38.284  649.604   38.212  253.428   7.5533  254.035   7.5211 -0.6064301 10.65922 
1 1 1    1    7   26 o  344.920   9.4007  1203.74   64.850  1203.74   64.850  ?   ?   344.920   9.4007  ?   ?       ?      ? 
1 1 1    1    7   27 f   49.220   5.1221   24.313   5.0422   24.313   5.0422  ?   ?    49.220   5.1221  ?   ?       ?      ? 
1 1 1    1    7   29 o  251.446   5.3185  637.676   26.746  642.450   37.883  632.933   37.766  252.389   7.5048  250.504   7.5381 1.885757 10.63697 
1 1 1    1    7   30 o  172.604   4.3554  299.767   15.035  303.672   21.333  295.913   21.192  173.724   6.1399  171.484   6.1790 2.240372 8.710818 
1 1 1    1    7   31 o  148.860   4.1232  222.946   12.275  222.247   17.422  223.635   17.298  148.624   5.8612  149.096   5.8008 -0.4729156 8.246403 
1 1 1    1    7   32 o   95.386   3.7396   91.575   7.1289   88.773   10.165   94.287   10.001   93.937   5.4103   96.835   5.1640 -2.898987 7.479170 
1 1 1    1    7   33 o   44.477   3.9033   19.946   3.4650   19.828   5.0577   20.049   4.7565   44.342   5.7031   44.612   5.3309 -0.2701111 7.806631 
1 1 1    1    7   34 o  195.403   4.6422  386.658   18.140  394.639   25.711  378.747   25.597  197.431   6.5113  193.376   6.6184 4.055511 9.284416 
1 1 1    1    7   35 o   78.454   3.6837   62.204   5.7779   61.406   8.2535   62.970   8.0912   77.948   5.2942   78.961   5.1235 -1.012871 7.367456 
1 1 1    1    7   36 o   47.122   5.4464   22.509   5.1330   22.509   5.1330  ?   ?    47.122   5.4464  ?   ?       ?      ? 
1 1 1    1    7   37 o   21.100   4.7525   4.4964   2.2611   4.8108   3.1843   4.1768   3.2111   21.645   6.6862   20.555   6.7557 1.089855 9.504964 
1 1 1    1    7   38 o   69.691   3.6996   49.579   5.1424   46.059   7.3420   52.968   7.2048   67.201   5.4627   72.182   4.9907 -4.980881 7.399235 
1 1 1    1    7   39 o   78.241   3.7160   62.456   5.8146   61.910   8.2391   62.998   8.2073   77.891   5.2889   78.592   5.2214 -0.7011795 7.432058 
1 1 1    1    7   40 o   32.431   4.4139   11.172   2.7554   12.133   4.0045   10.308   3.7972   33.805   6.1503   31.057   6.3327 2.748522 8.827758 
1 1 1    1    7   41 o   68.403   5.2893   0.0000   0.0000  ?   ?    48.002   7.2361  ?   ?    68.403   5.2893      ?      ? 
1 1 1    1    7   42 o   17.649   6.5445   0.0000   0.0000  ?   ?    2.6456   3.0702  ?   ?    17.649   6.5445      ?      ? 
1 1 1    1    7   43 o   82.405   3.7942   70.562   6.2285   63.326   8.7767   77.903   8.8406   77.993   5.6266   86.816   5.0915 -8.823013 7.588300 
1 1 1    1    7   44 o   28.073   7.4043   8.8046   4.2174   8.8046   4.2174  ?   ?    28.073   7.4043  ?   ?       ?      ? 
1 1 1    1    7   45 o   29.732   7.7878   0.0000   0.0000  ?   ?    10.095   4.6860  ?   ?    29.732   7.7878      ?      ? 
1 1 1    1    7   46 o   44.293   6.8672   0.0000   0.0000  ?   ?    21.506   6.0834  ?   ?    44.293   6.8672      ?      ? 
1 1 1    1    7   47 o   43.598   6.8601   21.050   5.9818   21.050   5.9818  ?   ?    43.598   6.8601  ?   ?       ?      ? 
1 1 1    1    7   48 o   56.415   4.4052   35.157   4.9507   31.930   7.0097   38.369   6.9930   53.555   6.5444   59.276   5.8987 -5.720558 8.810454 
1 1 1    1    7   49 o   22.972   4.5333   6.5604   2.1621   3.7885   4.2102   7.5532   2.5197   19.719   7.5738   26.225   4.9840 -6.506329 9.066515 
1 1 1    1    7   50 o   25.166   5.0727   7.8635   2.7796   5.4756   4.2801   9.6053   3.6554   21.726   7.7642   28.605   6.5305 -6.879107 10.14542 
1 1 1    1    7   51 o   21.223   3.3702   4.7359   1.7092   9.5285   2.4733   0.3545   2.3648   29.984   4.1243   12.462   5.3312 17.52207 6.740314 
1 1 1    1    7   52 o   23.071   3.8540   6.2035   1.7521   5.7046   2.5533   6.6474   2.4087   22.020   5.7398   24.123   5.1446 -2.103077 7.707968 
1 1 1    1    7   53 o   28.810   3.6219   9.3651   2.0066   6.9036   2.7549   12.146   2.9284   24.149   5.7737   33.471   4.3747 -9.321844 7.243871 
1 1 1    1    7   54 o   47.619   2.9540   24.690   2.7943   25.873   4.2379   23.780   3.7166   48.424   4.3759   46.814   3.9696 1.609993 5.908097 
1 1 1    1    7   55 o   20.601   3.8875   5.1084   1.8125   8.0931   2.5909   2.2475   2.5366   26.237   5.1202   14.965   5.8510 11.27135 7.774960 
1 1 1    1    8    0 o  352.639   3.8723  1245.57   38.602  1245.57   38.602  1245.57   38.602  352.639   5.4763  352.639   5.4763 -0.000000 0.000000 
1 1 1    1    8    1 o   83.931   1.8215   70.555   3.0521   75.506   4.3185   65.613   4.3142   86.878   2.4854   80.984   2.6636 5.893829 3.643082 
1 1 1    1    8    2 o  111.673   2.0363  124.132   4.5151  129.898   6.8726  119.753   5.9890  113.940   3.0159  109.406   2.7370 4.534042 4.072684 
1 1 1    1    8    3 o  141.404   2.1619  200.456   6.0504  197.305   9.2093  202.850   8.0255  140.417   3.2793  142.389   2.8181 -1.971985 4.323825 
1 1 1    1    8    4 o  234.609   2.7267  548.117   12.691  572.244   19.386  530.022   16.788  239.092   4.0540  230.126   3.6476 8.966766 5.453380 
1 1 1    1    8    5 o  252.094   3.0539  636.233   15.397  639.771   21.778  632.696   21.772  252.796   4.3075  251.393   4.3302 1.403122 6.107777 
1 1 1    1    8    6 o  227.015   3.2078  520.690   14.210  539.211   18.379  493.160   22.407  232.111   3.9590  221.919   5.0484 10.19144 6.415580 
1 1 1    1    8    7 o   48.522   2.1131   23.548   2.0489   22.256   2.8724   24.887   2.9235   47.166   3.0450   49.877   2.9307 -2.711273 4.226215 
1 1 1    1    8    8 o  315.395   5.3717  1005.61   31.804  1022.82   38.961  971.235   55.061  319.595   6.0953  311.194   8.8468 8.401184 10.74332 
1 1 1    1    8    9 o  358.004   4.7834  1283.51   34.247  1301.93   48.428  1265.09   48.437  360.578   6.7154  355.431   6.8138 5.145996 9.566816 
1 1 1    1    8   10 o  470.736   6.0058  2220.16   56.537  2182.01   79.944  2258.32   79.965  466.683   8.5652  474.788   8.4212 -8.104675 12.01156 
1 1 1    1    8   11 o  363.437   4.8014  1322.36   34.897  1343.85   49.347  1300.87   49.356  366.393   6.7341  360.480   6.8458 5.913330 9.602794 
1 1 1    1    8   12 o  668.404   7.4998  4469.65   98.341  4431.93  126.994  4526.16  155.423  665.048   9.5478  671.760   11.568 -6.712646 14.99952 
1 1 1    1    8   13 f  396.039   5.1124  1570.35   40.490  1601.25   57.390  1539.73   57.134  399.922   7.1751  392.158   7.2846 7.764038 10.22487 
1 1 1    1    8   14 o  313.315   5.2801  980.670   31.287  975.904   38.390  990.095   53.988  312.252   6.1473  314.377   8.5866 -2.125580 10.56023 
1 1 1    1    8   15 o  614.402   6.8720  3771.69   82.887  3718.68  107.054  3851.04  130.969  609.173   8.7869  619.631   10.568 -10.45758 13.74401 
1 1 1    1    8   16 o  377.478   7.0572  1429.26   53.278  1422.25   75.351  1436.26   75.344  376.550   10.005  378.406   9.9554 -1.856201 14.11446 
1 1 1    1    8   17 o  514.804   9.1995  2665.61   94.677  2574.76  133.899  2756.46  133.888  505.980   13.232  523.628   12.785 -17.64771 18.39899 
1 1 1    1    8   18 o  424.673   6.6530  1792.30   53.521  1756.70   65.560  1863.41   92.672  418.635   7.8302  430.711   10.758 -12.07574 13.30595 
1 1 1    1    8   19 o  348.144   4.6767  1214.99   32.563  1216.30   46.052  1213.67   46.051  348.332   6.6104  347.955   6.6174 0.3769531 9.353462 
1 1 1    1    8   20 f  307.437   6.0367   0.0000   0.0000  ?   ?   947.304   37.118  ?   ?   307.437   6.0367      ?      ? 
1 1 1    1    8   21 o  324.080   6.2535   0.0000   0.0000  ?   ?   1053.28   40.533  ?   ?   324.080   6.2535      ?      ? 
1 1 1    1    8   22 o   54.050   3.4531   0.0000   0.0000  ?   ?    29.248   3.7329  ?   ?    54.050   3.4531      ?      ? 
1 1 1    1    8   23 o  112.352   3.7274  126.605   8.3752  125.699   11.872  127.503   11.817  111.950   5.3023  112.755   5.2401 -0.8046036 7.454724 
1 1 1    1    8   24 o  228.015   4.9931  522.844   22.764  509.076   32.220  536.564   32.165  225.000   7.1600  231.030   6.9613 -6.029678 9.986279 
1 1 1    1    8   25 o   39.277   3.6026   15.496   2.8228   14.182   3.9806   16.826   4.0037   37.593   5.2943   40.960   4.8874 -3.366268 7.205255 
1 1 1    1    8   26 o  284.702   5.7566  817.921   32.777  828.014   46.398  807.867   46.308  286.469   8.0983  282.936   8.1835 3.533325 11.51313 
1 1 1    1    8   27 o  212.227   6.7940  453.217   28.837  453.217   28.837  ?   ?   212.227   6.7940  ?   ?       ?      ? 
1 1 1    1    8   28 o  172.541   6.1557  299.285   21.242  299.285   21.242  ?   ?   172.541   6.1557  ?   ?       ?      ? 
1 1 1    1    8   29 o  157.216   4.1956  248.603   13.188  242.530   18.706  254.605   18.596  155.293   6.0228  159.138   5.8427 -3.845428 8.391143 
1 1 1    1    8   30 o   92.953   5.1934   86.797   9.6549   86.797   9.6549  ?   ?    92.953   5.1934  ?   ?       ?      ? 
1 1 1    1    8   31 o  267.993   5.5595  726.271   29.798  727.577   42.186  724.971   42.096  268.233   7.8638  267.753   7.8610 0.4797363 11.11905 
1 1 1    1    8   32 f   79.882   3.6419   64.146   5.8136   67.948   8.3357   60.546   8.1122   82.192   5.0709   77.572   5.2288 4.620010 7.283880 
1 1 1    1    8   33 o  113.879   3.8276  130.687   8.7174  131.307   12.396  130.081   12.261  114.143   5.4301  113.615   5.3961 0.5283279 7.655272 
1 1 1    1    8   34 o  131.360   3.9651  174.248   10.416  177.349   14.796  171.201   14.667  132.525   5.5823  130.196   5.6326 2.329056 7.930196 
1 1 1    1    8   35 o   98.257   3.7308   97.594   7.3309   98.862   10.443   96.362   10.293   98.885   5.2806   97.629   5.2717 1.256767 7.461543 
1 1 1    1    8   36 o   82.338   3.6868   68.714   6.0705   67.718   8.6043   69.701   8.5659   81.733   5.2636   82.943   5.1637 -1.209511 7.373580 
1 1 1    1    8   37 o   79.647   3.6808   64.523   5.8550   61.265   8.3371   67.694   8.2244   77.620   5.3704   81.674   5.0349 -4.053497 7.361505 
1 1 1    1    8   38 o   68.043   3.6518   47.168   4.9688   47.120   7.0898   47.216   6.9659   67.997   5.2133   68.090   5.1152 -0.9300995E-01 7.303688 
1 1 1    1    8   39 o  128.171   4.0168  168.163   10.293  173.811   14.785  162.850   14.339  130.262   5.6750  126.081   5.6863 4.180374 8.033646 
1 1 1    1    8   40 o   62.546   3.8034   39.795   4.7346   43.139   7.1386   37.169   6.3263   64.838   5.5050   60.254   5.2496 4.583897 7.606791 
1 1 1    1    8   41 o   47.198   5.5110   0.0000   0.0000  ?   ?    22.920   5.2022  ?   ?    47.198   5.5110      ?      ? 
1 1 1    1    8   42 o   47.648   5.3221   0.0000   0.0000  ?   ?    23.469   5.0718  ?   ?    47.648   5.3221      ?      ? 
1 1 1    1    8   44 o   47.850   4.2375   24.206   3.9799   23.685   6.2045   24.571   5.1877   47.161   6.5781   48.540   5.3437 -1.379944 8.475039 
1 1 1    1    8   45 o   72.221   4.7613   56.493   6.5865   54.983   10.875   57.367   8.2775   70.659   7.6951   73.782   5.6094 -3.123169 9.522606 
1 1 1    1    8   46 o   54.019   4.2996   31.353   4.6331   34.616   6.7389   28.429   6.3802   56.768   5.9354   51.270   6.2222 5.498055 8.599154 
1 1 1    1    8   47 o   23.977   8.1543   6.5304   4.6783   6.5304   4.6783  ?   ?    23.977   8.1543  ?   ?       ?      ? 
1 1 1    1    8   48 f   27.101   5.7833   8.9658   3.4506   7.2844   5.0104   10.483   4.7590   24.751   8.4387   29.450   7.9103 -4.699104 11.56657 
1 1 1    1    8   49 o   23.387   5.1644   6.3033   3.0235   9.8693   4.0778   1.9493   4.5059   28.855   7.1041   17.919   7.4977 10.93593 10.32879 
1 1 1    1    8   50 o   17.222   4.4652   3.0171   2.0233   2.6322   2.8961   3.3841   2.8280   16.641   6.3133   17.803   6.3163 -1.162577 8.930448 
1 1 1    1    8   51 o   20.079   4.0024   4.6266   1.6725   4.8087   2.4643   4.4711   2.2773   20.403   5.7773   19.756   5.5408 0.6471138 8.004835 
1 1 1    1    8   52 o   15.473   3.8267   2.4624   1.5511   1.0128   2.2943   3.6828   2.1051   13.081   5.4035   17.865   5.4200 -4.783937 7.653420 
1 1 1    1    8   53 o   18.974   3.9995   4.2261   1.6345   4.6210   2.3424   3.8515   2.2818   19.783   5.6426   18.165   5.6698 1.618534 7.999040 
1 1 1    1    8   54 o   15.543   3.7594   2.3532   1.5710   4.5108   2.2573   0.3263   2.1879   19.346   5.5458   11.739   5.0770 7.607338 7.518798 
1 1 1    1    8   55 o   14.009   3.7223   1.9504   1.5104   2.9742   1.9255   0.3130   2.4350   15.911   5.2314   12.108   5.2966 3.803390 7.444519 
1 1 1    1    9    0 o  247.853   2.6263  614.986   18.402  614.986   18.402  614.986   18.402  247.853   3.7142  247.853   3.7142 -0.000000 0.000000 
1 1 1    1    9    1 o   63.821   1.8308   40.750   2.3367   40.585   3.3192   40.912   3.2901   63.693   2.6057   63.949   2.5724 -0.2563057 3.661519 
1 1 1    1    9    2 o  167.657   2.3147  281.534   7.6805  279.418   11.718  283.127   10.170  167.096   3.5063  168.218   3.0228 -1.121368 4.629391 
1 1 1    1    9    3 o  112.427   2.0470  126.260   4.5606  127.919   6.9559  125.009   6.0399  113.071   3.0759  111.784   2.7016 1.286545 4.093906 
1 1 1    1    9    4 o  370.502   3.7451  1368.83   27.519  1419.14   42.037  1331.10   36.403  376.403   5.5841  364.601   4.9922 11.80179 7.490236 
1 1 1    1    9    5 o  215.278   3.1000  464.408   13.078  461.160   20.637  466.587   16.906  214.629   4.8077  215.928   3.9147 -1.299194 6.199903 
1 1 1    1    9    6 o  171.521   2.7994  295.060   9.4099  290.941   14.821  297.843   12.180  170.504   4.3461  172.537   3.5296 -2.033310 5.598835 
1 1 1    1    9    7 o  118.682   2.4388  140.781   5.6913  141.630   8.9165  140.197   7.3932  118.980   3.7471  118.385   3.1225 0.5948639 4.877555 
1 1 1    1    9    8 o  302.919   3.8662  922.567   22.910  897.888   36.151  939.129   29.616  299.490   6.0355  306.349   4.8337 -6.858643 7.732491 
1 1 1    1    9    9 o  494.301   5.7355  2451.71   55.517  2468.94   71.706  2425.92   87.717  496.558   7.2203  492.044   8.9135 4.514465 11.47100 
1 1 1    1    9   10 o  898.500   9.9660  8146.60  175.051  8289.29  226.031  7932.77  276.703  908.830   12.435  888.169   15.577 20.66034 19.93201 
1 1 1    1    9   11 o  280.059   3.6707  786.812   20.135  794.921   26.039  774.752   31.755  281.876   4.6188  278.242   5.7064 3.633820 7.341415 
1 1 1    1    9   12 o  537.205   6.7230  2892.79   72.195  2999.42  102.099  2786.16  102.100  547.130   9.3304  527.281   9.6818 19.84906 13.44592 
1 1 1    1    9   13 o  381.145   6.1983  1462.54   44.504  1477.03   54.599  1433.86   76.825  384.091   7.1075  378.199   10.157 5.891357 12.39663 
1 1 1    1    9   14 o  492.219   7.7105  2443.67   71.347  2470.05   87.379  2390.90  123.586  496.493   8.7996  487.945   12.664 8.547943 15.42101 
1 1 1    1    9   15 o  245.516   4.1332  591.578   17.798  579.280   20.585  628.004   35.427  240.617   4.2775  250.414   7.0737 -9.797333 8.266454 
1 1 1    1    9   16 o  295.092   5.8892  871.761   34.757  871.761   34.757  ?   ?   295.092   5.8892  ?   ?       ?      ? 
1 1 1    1    9   17 o  421.722   6.1358  1760.70   45.152  1737.69   52.176  1829.32   90.100  416.570   6.2626  426.875   10.553 -10.30469 12.27168 
1 1 1    1    9   18 o  268.222   4.4131  716.258   20.644  711.601   23.886  730.006   41.040  266.631   4.4792  269.814   7.6052 -3.182983 8.826252 
1 1 1    1    9   19 o  230.366   3.5351  531.533   16.285  521.640   23.023  541.439   23.039  228.218   5.0441  232.514   4.9543 -4.296921 7.070213 
1 1 1    1    9   20 o   31.577   3.0513   9.2851   1.8578   13.135   3.1660   7.2633   2.2944   36.220   4.3706   26.935   4.2592 9.284868 6.102687 
1 1 1    1    9   21 o  103.327   3.1806  107.539   6.1719  105.225   10.714  108.689   7.5504  102.459   5.2286  104.195   3.6232 -1.736176 6.361257 
1 1 1    1    9   22 o  282.897   5.6806   0.0000   0.0000  ?   ?   802.971   32.141  ?   ?   282.897   5.6806      ?      ? 
1 1 1    1    9   23 o   77.649   3.0744   61.196   4.4765   58.127   7.7317   62.744   5.4903   76.137   5.0775   79.160   3.4678 -3.023682 6.148737 
1 1 1    1    9   24 o  217.523   4.8619  476.393   21.104  439.813   29.838  513.011   29.854  209.111   7.1346  225.936   6.6067 -16.82471 9.723719 
1 1 1    1    9   25 o  307.861   6.1144  958.144   37.580  892.819   53.153  1023.44   53.140  297.254   8.9407  318.469   8.3431 -21.21429 12.22877 
1 1 1    1    9   26 o   65.827   3.5340   43.453   4.6502   45.451   6.6625   41.554   6.4936   67.305   4.9496   64.350   5.0455 2.954330 7.067904 
1 1 1    1    9   27 o  113.730   5.3759  129.852   12.228  129.852   12.228  ?   ?   113.730   5.3759  ?   ?       ?      ? 
1 1 1    1    9   28 o  230.086   7.1268  533.329   32.796  533.329   32.796  ?   ?   230.086   7.1268  ?   ?       ?      ? 
1 1 1    1    9   29 o  165.763   6.0608  276.398   20.093  276.398   20.093  ?   ?   165.763   6.0608  ?   ?       ?      ? 
1 1 1    1    9   30 o   87.761   3.6407   77.363   6.3812   83.019   9.1171   71.932   8.9345   90.915   5.0141   84.607   5.2800 6.308792 7.281451 
1 1 1    1    9   31 o  146.520   4.0927  216.033   11.992  219.873   17.009  212.236   16.910  147.820   5.7533  145.219   5.8224 2.600739 8.185395 
1 1 1    1    9   32 o  125.341   3.9098  158.291   9.8006  157.783   13.920  158.790   13.801  125.136   5.5621  125.546   5.4963 -0.4098587 7.819634 
1 1 1    1    9   33 o   98.386   3.7284   97.568   7.3339   95.844   10.449   99.242   10.296   97.517   5.3573   99.255   5.1868 -1.737892 7.456823 
1 1 1    1    9   34 o   35.924   4.1298   13.326   2.8799   12.245   4.1924   14.292   3.9628   34.223   6.3629   37.625   5.2662 -3.401619 8.259511 
1 1 1    1    9   35 f   76.881   3.6218   59.749   5.5595   64.450   7.9389   55.225   7.7878   79.872   4.9697   73.889   5.2699 5.983360 7.243656 
1 1 1    1    9   36 o  114.035   3.8430  132.057   8.7643  133.740   12.456  130.406   12.334  114.757   5.4271  113.313   5.4425 1.444160 7.685966 
1 1 1    1    9   37 o   25.488   4.4801   7.0780   2.3550   4.3428   3.4737   9.4043   3.2035   21.047   7.0265   29.928   5.5600 -8.881056 8.960230 
1 1 1    1    9   38 o   54.972   3.6270   30.815   3.9839   29.365   5.6422   32.256   5.6261   53.656   5.2577   56.288   4.9975 -2.632576 7.253914 
1 1 1    1    9   39 o  153.043   4.2319  240.822   12.944  253.491   18.501  228.675   18.116  157.051   5.8903  149.035   6.0779 8.015381 8.463780 
1 1 1    1    9   40 o   82.110   3.7758   68.916   6.1901   72.417   9.0832   65.879   8.4583   84.027   5.4049   80.192   5.2737 3.834747 7.551532 
1 1 1    1    9   41 o   37.176   4.6340   14.610   3.2557   14.696   5.2991   14.558   4.1263   36.752   7.4690   37.600   5.4872 -0.8475914 9.267945 
1 1 1    1    9   42 o   49.958   5.5708   27.814   4.6805   25.726   9.0141   28.585   5.4767   47.317   9.8505   52.599   5.2061 -5.282681 11.14165 
1 1 1    1    9   43 o   38.928   10.710   18.225   8.5955   18.225   8.5955  ?   ?    38.928   10.710  ?   ?       ?      ? 
1 1 1    1    9   44 o   62.294   5.2551   0.0000   0.0000  ?   ?    40.528   6.5473  ?   ?    62.294   5.2551      ?      ? 
1 1 1    1    9   45 o   47.245   5.9381   23.727   5.6110   23.727   5.6110  ?   ?    47.245   5.9381  ?   ?       ?      ? 
1 1 1    1    9   46 o   36.171   4.7342   14.614   3.3196   15.112   4.4487   13.987   4.9864   37.465   5.9371   34.877   7.3756 2.588070 9.468303 
1 1 1    1    9   47 o   20.245   5.3735   4.0031   2.9371   4.1615   3.8790   3.7904   4.4965   20.232   7.3753   20.259   7.8167 -0.2711868E-01 10.74692 
1 1 1    1    9   48 o   20.021   7.3343   4.1591   3.8400   4.1591   3.8400  ?   ?    20.021   7.3343  ?   ?       ?      ? 
1 1 1    1    9   49 o   28.033   8.2232   9.7963   4.9074   9.7963   4.9074  ?   ?    28.033   8.2232  ?   ?       ?      ? 
1 1 1    1    9   50 o   18.826   6.1488   4.0098   2.6601   4.0098   2.6601  ?   ?    18.826   6.1488  ?   ?       ?      ? 
1 1 1    1    9   51 o   19.809   4.5321   4.5553   2.0390   4.5303   3.1005   4.5743   2.7067   19.781   6.6383   19.836   6.1719 -0.5503654E-01 9.064125 
1 1 1    1    9   52 o   21.290   3.9126   5.4159   1.7991   2.9818   2.5882   7.6914   2.5025   16.584   6.0266   25.996   4.9914 -9.411459 7.825162 
1 1 1    1    9   53 o   15.504   4.0899   1.2117   1.7754  -0.7225   2.1633   5.2021   3.1072   10.521   4.7703   20.487   6.6448 -9.965748 8.179753 
1 1 1    1    9   54 o   25.012   3.5997   7.3223   1.7356   7.7646   2.3846   6.8241   2.5310   26.063   4.7508   23.961   5.4093 2.101431 7.199368 
1 1 1    1   10    0 f  225.661   2.4863  509.752   15.861  509.752   15.861  509.752   15.861  225.661   3.5162  225.661   3.5162 -0.000000 0.000000 
1 1 1    1   10    1 o  101.622   1.8728  103.349   3.8026  109.004   5.3931   97.759   5.3623  104.388   2.5832   98.856   2.7122 5.532265 3.745502 
1 1 1    1   10    2 o  286.094   3.0990  816.018   17.579  842.839   26.864  795.933   23.247  290.174   4.6290  282.013   4.1217 8.161285 6.198038 
1 1 1    1   10    3 o  142.645   2.6187  203.652   7.3237  203.303   11.557  203.886   9.4674  142.534   4.0541  142.755   3.3160 -0.2205658 5.237478 
1 1 1    1   10    4 o  180.291   2.8542  328.276   10.043  310.746   15.827  340.092   12.994  176.211   4.4908  184.372   3.5240 -8.160431 5.708421 
1 1 1    1   10    5 o  183.788   2.8646  337.540   10.332  340.197   16.295  335.754   13.361  184.382   4.4188  183.194   3.6468 1.188339 5.729273 
1 1 1    1   10    6 o  314.772   3.8095  1010.35   22.412  938.083   38.718  1046.76   27.484  306.096   6.3244  323.448   4.2486 -17.35202 7.618982 
1 1 1    1   10    7 o  195.798   2.6368  383.617   10.321  370.021   14.587  397.245   14.604  192.322   3.7924  199.274   3.6644 -6.952118 5.273502 
1 1 1    1   10    8 o  275.692   3.6298  761.263   19.613  764.172   25.355  756.929   30.948  276.366   4.5872  275.018   5.6265 1.348328 7.259526 
1 1 1    1   10    9 o  838.537   9.2243  7042.00  151.751  6973.34  195.944  7144.91  239.878  833.749   11.751  843.326   14.222 -9.576843 18.44859 
1 1 1    1   10   10 o  451.700   6.5225  1991.42   51.699  1936.84   59.722  2154.59  103.270  439.869   6.7886  463.532   11.139 -23.66299 13.04505 
1 1 1    1   10   11 o  349.644   4.3106  1222.01   29.569  1215.71   38.216  1231.40   46.675  348.552   5.4821  350.737   6.6538 -2.185150 8.621258 
1 1 1    1   10   12 o  573.178   7.1127  3293.24   81.536  3282.93  115.432  3303.51  115.188  572.279   10.085  574.077   10.032 -1.798279 14.22546 
1 1 1    1   10   13 o  522.224   9.3218  2733.30   97.361  2733.30   97.361  ?   ?   522.224   9.3218  ?   ?       ?      ? 
1 1 1    1   10   14 o  456.620   6.7204  2094.70   53.123  2098.94   61.367  2082.03  106.114  457.843   6.7018  455.396   11.651 2.446594 13.44075 
1 1 1    1   10   15 o  310.362   5.2612  965.882   30.838  967.829   37.850  962.037   53.184  310.918   6.0868  309.807   8.5834 1.110779 10.52249 
1 1 1    1   10   16 o  548.986   8.2500  3014.15   85.634  2986.62  104.960  3068.97  148.099  545.653   9.6178  552.319   13.407 -6.665771 16.50001 
1 1 1    1   10   17 o  247.990   4.2273  611.623   18.295  607.175   21.171  624.737   36.356  246.313   4.2977  249.667   7.2809 -3.353973 8.454651 
1 1 1    1   10   18 o  346.130   4.2688  1198.48   29.002  1189.66   37.506  1211.61   45.739  344.616   5.4418  347.643   6.5785 -3.027435 8.537516 
1 1 1    1   10   19 o  132.760   2.8141  176.335   7.4667  178.667   10.794  174.195   10.340  133.599   4.0397  131.920   3.9189 1.678818 5.628234 
1 1 1    1   10   20 o  238.212   3.5948  568.479   17.126  575.687   24.382  561.461   24.060  239.702   5.0859  236.722   5.0818 2.979721 7.189652 
1 1 1    1   10   21 o  165.618   3.0098  274.635   9.9668  282.827   14.278  266.850   13.919  168.026   4.2489  163.210   4.2641 4.815872 6.019609 
1 1 1    1   10   22 o  145.888   3.9979   0.0000   0.0000  ?   ?   213.192   11.665  ?   ?   145.888   3.9979      ?      ? 
1 1 1    1   10   23 o  151.949   3.6214  236.160   10.279  218.274   17.748  245.188   12.609  147.452   6.0182  156.447   4.0298 -8.995422 7.242767 
1 1 1    1   10   24 o  269.887   4.8760  740.196   24.683  710.368   42.711  755.153   30.245  265.482   8.0441  274.292   5.5132 -8.810760 9.752079 
1 1 1    1   10   25 o  296.065   5.1220  881.694   28.600  886.161   49.540  879.461   35.027  296.278   8.3603  295.852   5.9198 0.4260559 10.24394 
1 1 1    1   10   26 o  389.523   10.372  1539.45   80.806  1539.45   80.806  ?   ?   389.523   10.372  ?   ?       ?      ? 
1 1 1    1   10   27 o  180.971   6.2778  329.288   22.722  329.288   22.722  ?   ?   180.971   6.2778  ?   ?       ?      ? 
1 1 1    1   10   28 o  103.907   5.2998  108.434   11.014  108.434   11.014  ?   ?   103.907   5.2998  ?   ?       ?      ? 
1 1 1    1   10   29 o  230.777   7.1521  537.089   33.011  537.089   33.011  ?   ?   230.777   7.1521  ?   ?       ?      ? 
1 1 1    1   10   30 o  182.346   4.4825  335.509   16.300  306.162   23.043  364.900   23.060  174.294   6.6103  190.399   6.0558 -16.10522 8.964906 
1 1 1    1   10   31 o   78.810   3.6356   62.441   5.7299   61.865   8.0375   63.036   8.1707   78.442   5.1232   79.178   5.1597 -0.7360458 7.271173 
1 1 1    1   10   32 o   56.394   3.7317   32.032   4.2089   32.014   5.9453   32.051   5.9592   56.379   5.2727   56.410   5.2820 -0.3131485E-01 7.463305 
1 1 1    1   10   33 o   90.558   3.7049   82.662   6.7100   83.347   9.4965   81.979   9.4823   90.935   5.2216   90.181   5.2574 0.7544250 7.409801 
1 1 1    1   10   34 o   13.588   3.8115   0.1984   1.5955  -1.1603   2.0086   2.5217   2.6265   10.127   4.5939   17.048   6.0832 -6.920881 7.622952 
1 1 1    1   10   35 o   58.461   3.6560   34.593   4.2596   38.503   6.1025   30.878   5.9485   61.713   4.9442   55.210   5.3872 6.503471 7.312098 
1 1 1    1   10   36 o   85.359   3.6702   73.944   6.2652   75.093   8.9280   72.830   8.7941   86.012   5.1900   84.706   5.1909 1.306038 7.340407 
1 1 1    1   10   37 o   86.397   3.6752   75.935   6.3456   79.965   9.0412   72.024   8.9085   88.684   5.0974   84.111   5.2957 4.573448 7.350353 
1 1 1    1   10   38 o   38.659   3.6038   15.420   2.7450   16.770   3.6923   13.752   4.1045   40.648   4.5418   36.670   5.5965 3.978588 7.207598 
1 1 1    1   10   39 o   30.029   4.4481   9.5536   2.5761   10.659   3.8655   8.6704   3.4552   31.603   6.3391   28.454   6.2417 3.148668 8.896296 
1 1 1    1   10   40 f   71.345   3.3865   52.006   4.7786   52.305   6.3198   51.607   7.3021   71.695   4.4074   70.994   5.1427 0.7010345 6.772953 
1 1 1    1   10   41 o   51.218   3.6933   27.997   3.5965   36.663   5.0011   18.715   5.1759   60.001   4.1675   42.434   6.0987 17.56672 7.386613 
1 1 1    1   10   42 o   43.188   10.206   21.761   8.6866   21.761   8.6866  ?   ?    43.188   10.206  ?   ?       ?      ? 
1 1 1    1   10   43 o   92.928   5.4181   0.0000   0.0000  ?   ?    89.950   10.070  ?   ?    92.928   5.4181      ?      ? 
1 1 1    1   10   44 o   39.183   6.0040   0.0000   0.0000  ?   ?    16.286   4.7051  ?   ?    39.183   6.0040      ?      ? 
1 1 1    1   10   45 o   38.236   4.2318   15.622   3.2359   15.847   4.5840   15.398   4.5686   38.525   5.9493   37.946   6.0198 0.5787544 8.463571 
1 1 1    1   10   46 o   34.602   4.5344   13.256   3.0579   15.356   4.3971   11.290   4.2553   37.777   5.8199   31.428   6.9549 6.348511 9.068727 
1 1 1    1   10   47 o   41.231   3.9757   18.189   3.2659   16.321   4.4217   20.431   4.8446   38.885   5.6856   43.577   5.5587 -4.691433 7.951416 
1 1 1    1   10   48 o   17.940   4.9076   2.6758   2.5396   4.0882   3.7268   1.4513   3.4700   19.827   7.2291   16.052   6.6391 3.774986 9.815157 
1 1 1    1   10   49 o   37.121   6.7900   16.062   4.8535   16.062   4.8535  ?   ?    37.121   6.7900  ?   ?       ?      ? 
1 1 1    1   10   50 o   23.640   7.4205   6.8559   3.9012   6.8559   3.9012  ?   ?    23.640   7.4205  ?   ?       ?      ? 
1 1 1    1   10   51 o   36.500   6.8546   15.976   4.8196   15.976   4.8196  ?   ?    36.500   6.8546  ?   ?       ?      ? 
1 1 1    1   10   52 o   40.473   3.7497   16.829   2.8021   23.251   5.3347   14.382   3.2929   44.702   5.9670   36.244   4.5427 8.457642 7.499379 
1 1 1    1   10   53 o   19.911   5.9930   1.3258   2.2367   14.194   8.5967   0.3915   2.3165   27.704   10.784   12.118   5.2323 15.58568 11.98599 
1 1 1    1   10   54 f   21.026   4.1922   5.4415   1.8358   5.4234   2.7037   5.4569   2.5005   20.900   6.0951   21.153   5.7575 -0.2528820 8.384481 
1 1 1    1   11    0 o  496.873   6.3062  2474.54   88.561  2474.54   88.561  2474.54   88.561  496.873   8.9183  496.873   8.9183 -0.000000 0.000000 
1 1 1    1   11    1 o  469.737   5.4733  2213.19   50.352  2222.03   65.000  2199.92   79.620  471.009   6.9000  468.467   8.4980 2.541962 10.94650 
1 1 1    1   11    2 o  535.762   6.1190  2873.43   64.278  2857.58   82.975  2897.21  101.649  534.043   7.7685  537.481   9.4560 -3.438538 12.23792 
1 1 1    1   11    3 o  685.557   8.4146  4720.71  115.356  4816.08  163.113  4625.29  163.162  692.515   11.777  678.598   12.022 13.91620 16.82923 
1 1 1    1   11    4 f  150.045   2.3680  225.244   7.0980  211.418   9.9741  239.431   10.103  145.378   3.4304  154.712   3.2652 -9.334106 4.735964 
1 1 1    1   11    5 o  128.962   2.5430  165.048   6.4282  160.010   8.2464  172.851   10.263  126.477   3.2600  131.447   3.9037 -4.969147 5.085924 
1 1 1    1   11    6 o  204.096   3.0258  415.860   12.100  412.417   15.587  421.082   19.196  203.044   3.8383  205.148   4.6786 -2.103867 6.051666 
1 1 1    1   11    7 o  438.475   5.1276  1927.02   44.025  1935.18   56.818  1914.75   69.645  439.694   6.4611  437.257   7.9639 2.436981 10.25518 
1 1 1    1   11    8 o  437.512   5.1173  1910.96   43.921  1888.88   56.671  1944.18   69.500  434.404   6.5229  440.620   7.8867 -6.216125 10.23461 
1 1 1    1   11    9 o  867.422   9.5402  7562.98  162.052  7594.98  209.182  7514.96  256.274  870.083   12.021  864.762   14.818 5.320984 19.08039 
1 1 1    1   11   10 o  929.334   12.805  8671.97  206.298  8642.49  238.225  8760.40  412.527  927.905   12.837  930.763   22.161 -2.858459 25.61009 
1 1 1    1   11   11 o  450.970   6.6535  2028.70   52.098  2019.29   60.171  2056.90  104.130  449.124   6.6987  452.815   11.498 -3.691132 13.30707 
1 1 1    1   11   12 o  256.619   5.3917  659.029   27.672  659.029   27.672  ?   ?   256.619   5.3917  ?   ?       ?      ? 
1 1 1    1   11   13 o  405.268   6.1368  1644.21   49.741  1644.21   49.741  ?   ?   405.268   6.1368  ?   ?       ?      ? 
1 1 1    1   11   14 o   78.502   2.8847   60.792   3.9898   59.856   4.6315   63.486   7.8564   77.356   2.9936   79.648   4.9320 -2.291710 5.769418 
1 1 1    1   11   15 o  453.768   7.1348  2059.06   61.188  2044.94   75.001  2087.17  105.809  451.695   8.3022  455.841   11.606 -4.146088 14.26968 
1 1 1    1   11   16 o  147.299   2.6666  216.053   7.7399  211.243   10.063  223.022   12.111  145.307   3.4626  149.290   4.0563 -3.982941 5.333211 
1 1 1    1   11   17 o  325.204   4.3889  1059.83   28.545  1059.23   40.529  1060.41   40.210  325.110   6.2331  325.297   6.1805 -0.1871338 8.777804 
1 1 1    1   11   18 o  260.756   4.6711  673.541   23.166  655.930   28.460  708.122   39.880  255.867   5.5615  265.645   7.5063 -9.777390 9.342157 
1 1 1    1   11   19 o  366.851   4.9353  1350.35   36.209  1341.46   51.340  1359.15   51.075  365.642   7.0205  368.060   6.9385 -2.417480 9.870672 
1 1 1    1   11   20 o  136.989   2.8609  188.019   7.8330  185.526   11.240  190.373   10.922  136.102   4.1293  137.877   3.9608 -1.774750 5.721756 
1 1 1    1   11   21 o  196.548   4.2448  394.480   15.367  370.220   27.344  405.680   18.578  191.905   7.1243  201.192   4.6171 -9.287201 8.489588 
1 1 1    1   11   22 o  107.254   2.6724  115.057   5.7279  118.872   8.3088  111.602   7.9070  108.944   3.8133  105.563   3.7452 3.381119 5.344865 
1 1 1    1   11   23 o   89.449   3.1998   82.285   5.3337   74.256   9.1882   86.366   6.5503   86.031   5.3400   92.867   3.5267 -6.835693 6.399513 
1 1 1    1   11   24 o  176.711   3.8296  315.751   12.724  306.679   21.989  320.318   15.601  174.671   6.2943  178.752   4.3640 -4.081268 7.659189 
1 1 1    1   11   25 o  330.406   5.5454  1097.29   34.586  1111.88   59.916  1090.00   42.355  331.595   9.0346  329.217   6.4327 2.377960 11.09072 
1 1 1    1   11   26 o   82.579   3.7135   68.455   6.1319   70.075   8.6756   66.838   8.6680   83.558   5.1913   81.599   5.3114 1.959389 7.426994 
1 1 1    1   11   27 o   42.445   5.8701   18.105   4.9831   18.105   4.9831  ?   ?    42.445   5.8701  ?   ?       ?      ? 
1 1 1    1   11   28 o   75.183   4.0639   56.674   6.1108   56.674   6.1108  ?   ?    75.183   4.0639  ?   ?       ?      ? 
1 1 1    1   11   29 o  194.332   4.6695  379.070   18.149  379.070   18.149  ?   ?   194.332   4.6695  ?   ?       ?      ? 
1 1 1    1   11   30 o  200.584   4.1418  408.366   15.737  416.086   19.468  393.807   26.733  203.554   4.7819  197.615   6.7640 5.939117 8.283588 
1 1 1    1   11   31 f   95.921   3.2949   93.047   6.1291   94.899   7.8127   90.082   9.8838   97.232   4.0176   94.609   5.2235 2.623245 6.589829 
1 1 1    1   11   32 o   16.848   4.4089   2.2169   1.9567   2.0405   2.6080   2.4442   2.9596   16.223   6.0285   17.474   6.4352 -1.250988 8.817849 
1 1 1    1   11   33 o   56.493   3.4269   32.429   3.8016   33.760   4.9881   30.584   5.8719   57.932   4.3051   55.053   5.3329 2.878658 6.853765 
1 1 1    1   11   34 o   77.208   3.3026   60.901   4.9786   64.170   6.4850   56.209   7.7694   79.845   4.0610   74.572   5.2094 5.272964 6.605243 
1 1 1    1   11   35 o   72.268   3.3631   52.798   4.7490   52.752   6.0986   52.869   7.5694   72.314   4.2168   72.223   5.2403 0.9098816E-01 6.726271 
1 1 1    1   11   36 o   33.469   4.5920   11.839   2.9557   11.886   4.3351   11.797   4.0405   33.484   6.7102   33.454   6.2706 0.3025818E-01 9.184058 
1 1 1    1   11   37 o   75.966   4.0584   58.371   6.1660   58.371   6.1660  ?   ?    75.966   4.0584  ?   ?       ?      ? 
1 1 1    1   11   38 o   20.077   4.3673   4.0444   2.0750   6.0691   2.8197   1.6528   3.0645   23.860   5.9278   16.293   6.4153 7.567263 8.734665 
1 1 1    1   11   39 o   29.697   4.5607   9.4037   2.6344   8.0989   3.6036   10.901   3.8609   27.414   6.6346   31.981   6.2595 -4.567129 9.121377 
1 1 1    1   11   40 o   45.008   3.7308   20.719   3.3387   20.187   4.4624   21.395   5.0320   44.408   5.0244   45.609   5.5165 -1.201332 7.461637 
1 1 1    1   11   41 o   41.873   3.7509   18.556   3.0413   20.519   3.9852   15.817   4.7064   44.789   4.4489   38.958   6.0403 5.831066 7.501885 
1 1 1    1   11   43 o   18.578   6.6571   0.0000   0.0000  ?   ?    3.2471   3.1484  ?   ?    18.578   6.6571      ?      ? 
1 1 1    1   11   44 o   48.171   5.9678   26.451   4.8800   25.852   9.4669   26.668   5.6950   46.049   10.507   50.294   5.6617 -4.245300 11.93556 
1 1 1    1   11   45 o   48.445   3.7788   24.859   3.6328   25.072   4.8642   24.591   5.4629   48.855   4.9782   48.034   5.6864 0.8206749 7.557623 
1 1 1    1   11   46 o   58.316   3.5314   35.499   4.0734   33.098   5.3141   38.919   6.3427   56.113   4.7351   60.518   5.2404 -4.404568 7.062774 
1 1 1    1   11   47 o   21.902   5.1069   5.4297   2.5917   5.1187   3.5618   5.7796   3.7782   21.347   7.1151   22.458   7.3280 -1.111410 10.21388 
1 1 1    1   11   48 o   17.564   5.0012   2.4176   2.6072   2.9537   3.1200   1.1767   4.7466   17.577   6.5814   17.552   7.5322 0.2475166E-01 10.00248 
1 1 1    1   11   49 o   41.584   5.4359   20.975   4.2344   21.641   5.3547   19.865   6.9177   43.956   6.0909   39.212   9.0055 4.743919 10.87189 
1 1 1    1   11   50 o   23.039   7.8564   6.5149   4.3427   6.5149   4.3427  ?   ?    23.039   7.8564  ?   ?       ?      ? 
1 1 1    1   11   51 o   28.036   11.126   12.737   9.2847   12.737   9.2847  ?   ?    28.036   11.126  ?   ?       ?      ? 
1 1 1    1   11   52 o   19.848   6.9032   4.7632   3.3634   4.7632   3.3634  ?   ?    19.848   6.9032  ?   ?       ?      ? 
1 1 1    1   11   53 o   32.251   4.5572   12.662   2.7988   14.768   4.4181   11.250   3.6171   34.255   6.6874   30.247   6.1929 4.007931 9.114484 
1 1 1    1   11   54 o   17.455   5.2164   2.6524   2.9529   1.8615   3.5850   4.3210   5.2072   15.646   6.6237   19.265   8.0603 -3.618886 10.43273 
1 1 1    1   12    0 o  114.625   2.2552  131.711   7.2991  131.711   7.2991  131.711   7.2991  114.625   3.1894  114.625   3.1894 -0.000000 0.000000 
1 1 1    1   12    1 o  769.424   10.698  5899.12  143.128  5843.03  165.269  6067.42  286.261  763.261   10.827  775.586   18.454 -12.32526 21.39583 
1 1 1    1   12    2 o  470.460   5.5124  2226.61   50.702  2265.38   65.465  2168.49   80.149  475.680   6.8812  465.240   8.6137 10.43982 11.02486 
1 1 1    1   12    3 o  971.375   11.720  9500.94  227.599  9200.65  321.853  9801.30  321.893  955.917   16.835  986.834   16.309 -30.91656 23.43943 
1 1 1    1   12    4 o  285.531   3.7438  817.376   20.922  823.500   27.000  808.171   33.101  286.892   4.7055  284.170   5.8242 2.722046 7.487532 
1 1 1    1   12    5 o  929.596   9.9593  8585.70  182.244  8175.21  235.237  9201.96  288.226  902.411   13.034  956.781   15.062 -54.36981 19.91864 
1 1 1    1   12    6 o   80.580   2.2316   64.947   3.5961   64.994   5.0504   64.898   5.1217   80.610   3.1326   80.550   3.1792 0.6012726E-01 4.463246 
1 1 1    1   12    7 o  654.250   7.4286  4318.98   94.896  4426.61  122.498  4157.46  150.065  664.696   9.2146  643.804   11.655 20.89185 14.85724 
1 1 1    1   12    8 o  271.626   3.5771  740.107   19.029  728.888   30.021  747.643   24.603  269.885   5.5618  273.368   4.5000 -3.483185 7.154247 
1 1 1    1   12    9 f  105.618   2.5319  111.743   5.2162  112.303   6.6849  110.870   8.3406  105.961   3.1544  105.276   3.9613 0.6849670 5.063836 
1 1 1    1   12   10 o  110.754   3.0682  119.738   5.9597  116.662   6.8846  128.937   11.904  107.997   3.1874  113.512   5.2436 -5.515511 6.136371 
1 1 1    1   12   11 o  313.483   4.3845  983.864   27.483  1008.23   38.871  959.512   38.863  317.368   6.1239  309.598   6.2764 7.769745 8.769000 
1 1 1    1   12   12 o  345.154   5.4701  1192.36   37.761  1192.36   37.761  ?   ?   345.154   5.4701  ?   ?       ?      ? 
1 1 1    1   12   13 o  380.885   5.9866  1461.14   39.419  1468.27   45.536  1439.81   78.737  382.967   5.9452  378.804   10.393 4.163483 11.97312 
1 1 1    1   12   14 o  447.104   7.0618  2009.03   59.515  2015.91   72.942  1995.31  102.939  448.499   8.1318  445.708   11.548 2.791138 14.12369 
1 1 1    1   12   15 o  759.145   9.2149  5801.06  139.908  5827.14  197.977  5775.04  197.742  760.858   13.010  757.432   13.053 3.425537 18.42976 
1 1 1    1   12   16 o   16.008   3.6882   2.4703   1.3596   2.1711   1.9911   2.7317   1.8611   15.470   5.3180   16.547   5.1117 -1.076787 7.376343 
1 1 1    1   12   17 o  319.991   5.4560  1028.94   32.715  1024.06   57.272  1031.31   39.857  319.221   8.9706  320.760   6.2129 -1.539093 10.91206 
1 1 1    1   12   18 o  166.449   3.7157  277.229   11.738  276.532   14.466  278.573   20.084  166.190   4.3522  166.707   6.0237 -0.5178375 7.431492 
1 1 1    1   12   19 o  144.432   3.6993  209.553   9.7545  207.962   17.894  210.226   11.635  143.972   6.2144  144.892   4.0151 -0.9201355 7.398653 
1 1 1    1   12   20 o  109.151   3.5629  121.361   7.0018  115.019   12.991  123.958   8.3124  107.045   6.0681  111.257   3.7357 -4.211487 7.125781 
1 1 1    1   12   21 o  199.613   3.2884  399.276   13.126  404.661   18.750  394.101   18.383  200.931   4.6657  198.295   4.6352 2.636139 6.576812 
1 1 1    1   12   22 o  270.909   3.9662  736.552   21.487  730.075   30.553  742.892   30.224  269.721   5.6637  272.097   5.5540 -2.375763 7.932482 
1 1 1    1   12   23 o   80.802   2.6334   65.514   4.2467   63.325   6.1449   67.515   5.8755   79.503   3.8646   82.102   3.5781 -2.599243 5.266720 
1 1 1    1   12   24 o   99.323   2.6063   98.831   5.1772   98.463   7.2889   99.205   7.3548   99.137   3.6762   99.509   3.6956 -0.3715134 5.212641 
1 1 1    1   12   25 o  208.501   4.1546  438.591   16.282  442.192   19.926  431.358   28.244  209.963   4.7452  207.039   6.8210 2.923843 8.309208 
1 1 1    1   12   26 o  131.216   3.3409  174.085   7.6390  175.545   8.8687  169.888   15.037  132.391   3.3494  130.041   5.7816 2.349976 6.681752 
1 1 1    1   12   27 o  174.788   3.8796  311.603   12.774  321.556   15.769  292.603   21.788  179.053   4.4035  170.523   6.3885 8.530563 7.759153 
1 1 1    1   12   28 o  112.529   3.3540  124.483   7.2570  118.102   8.9886  136.430   12.299  108.521   4.1414  116.536   5.2769 -8.014114 6.707917 
1 1 1    1   12   29 o  176.871   3.8089  313.612   12.832  311.705   15.866  317.220   21.818  176.233   4.5014  177.509   6.1457 -1.275879 7.617832 
1 1 1    1   12   30 o   75.333   3.2895   56.984   4.8227   56.941   6.1485   57.053   7.7749   75.333   4.0809   75.332   5.1604 0.1113892E-02 6.579018 
1 1 1    1   12   31 o  139.866   3.5252  197.592   9.4297  199.389   11.761  194.356   15.778  140.892   4.1738  138.840   5.6822 2.051926 7.050393 
1 1 1    1   12   32 o  138.888   3.5800  196.368   9.4672  201.368   11.799  187.333   15.862  141.557   4.1677  136.219   5.8221 5.338181 7.160074 
1 1 1    1   12   33 o   74.492   3.2933   55.840   4.8125   55.493   6.2188   56.358   7.5985   74.260   4.1872   74.725   5.0844 -0.4649811 6.586600 
1 1 1    1   12   34 o   96.281   3.3663   95.642   6.2451  102.416   8.0113   85.150   9.9704  100.862   3.9714   91.700   5.4364 9.161865 6.732514 
1 1 1    1   12   35 o  127.563   3.4897  165.277   8.5541  166.411   10.730  163.300   14.169  128.398   4.1785  126.727   5.5904 1.671204 6.979406 
1 1 1    1   12   36 f   37.012   3.8495   13.946   2.8493   13.802   3.9974   14.094   4.0623   36.820   5.4283   37.204   5.4596 -0.3838692 7.698914 
1 1 1    1   12   37 o   93.806   3.3399   90.872   6.0620   95.920   7.7879   83.111   9.6562   97.377   3.9988   90.235   5.3506 7.142113 6.679816 
1 1 1    1   12   38 o   12.657   3.7384   0.0070   1.7023  -2.8372   2.8813   1.5320   2.1099   11.041   5.1751   14.273   5.3964 -3.231585 7.476781 
1 1 1    1   12   39 o   19.612   4.5834   3.7464   2.0844   4.6424   3.1688   3.0631   2.7673   21.194   6.6941   18.030   6.2625 3.164043 9.166769 
1 1 1    1   12   40 o   64.460   3.4155   43.142   4.3140   46.543   5.7125   38.627   6.5811   67.632   4.2232   61.287   5.3691 6.344624 6.831016 
1 1 1    1   12   41 o   62.129   5.5056   40.027   6.8411   40.027   6.8411  ?   ?    62.129   5.5056  ?   ?       ?      ? 
1 1 1    1   12   42 o   24.582   6.4873   0.0000   0.0000  ?   ?    6.6272   3.2363  ?   ?    24.582   6.4873      ?      ? 
1 1 1    1   12   43 o   65.861   4.6716   44.580   5.6887   51.129   10.483   41.847   6.7725   68.435   7.6594   63.288   5.3505 5.146423 9.343162 
1 1 1    1   12   44 o   34.795   6.2570   12.662   3.6104   17.044   8.4649   11.687   3.9917   36.989   10.784   32.601   6.3486 4.388317 12.51397 
1 1 1    1   12   45 o   28.419   4.9112   9.4312   2.7801   7.6017   4.2709   10.776   3.6622   25.651   7.7077   31.186   6.0886 -5.535868 9.822397 
1 1 1    1   12   46 o   53.622   3.8349   31.758   3.9426   37.680   5.2763   24.272   5.9325   60.070   4.3917   47.175   6.2879 12.89575 7.669714 
1 1 1    1   12   47 o   34.224   4.6841   13.247   3.0639   12.376   4.0261   14.446   4.7229   33.058   6.3154   35.389   6.9196 -2.331066 9.368293 
1 1 1    1   12   48 o   30.724   6.2859   11.855   4.0944   9.7163   5.4821   14.553   6.1572   27.708   8.8102   33.739   8.9685 -6.031128 12.57189 
1 1 1    1   12   49 o   20.479   5.8135   4.0657   3.7052   1.5912   6.0760   5.5306   4.6751   19.088   8.3582   21.870   8.0826 -2.782564 11.62703 
1 1 1    1   12   50 o   38.229   5.0554   17.537   3.7580   19.579   5.2339   15.365   5.3992   41.411   6.3195   35.048   7.8926 6.363018 10.11081 
1 1 1    1   12   51 o   23.940   8.6232   7.7397   5.2888   7.7397   5.2888  ?   ?    23.940   8.6232  ?   ?       ?      ? 
1 1 1    1   12   52 o   41.783   6.4231   20.648   5.3675   20.648   5.3675  ?   ?    41.783   6.4231  ?   ?       ?      ? 
1 1 1    1   12   53 o   19.854   6.1292   4.2799   4.3938   5.1209   4.9774   1.3109   9.3516   20.108   8.0848   19.600   9.2142 0.5080051 12.25832 
1 1 1    1   12   54 o   17.396   5.3240   2.7669   3.1847   1.9712   6.2975   3.0403   3.6916   17.846   8.1068   16.946   6.9037 0.8999424 10.64810 
1 1 1    1   13    0 o  459.331   5.8926  2113.59   76.499  2113.59   76.499  2113.59   76.499  459.331   8.3334  459.331   8.3334 -0.000000 0.000000 
1 1 1    1   13    1 o  798.655   8.8516  6396.33  138.573  6425.29  219.106  6377.03  178.895  799.882   13.696  797.428   11.217 2.454346 17.70325 
1 1 1    1   13    2 o  115.147   3.1486  130.857   6.3417  136.340   12.621  129.006   7.3350  116.726   5.4061  113.567   3.2293 3.158958 6.297217 
1 1 1    1   13    3 o  564.828   7.9706  3223.27   71.709  3159.89  160.389  3239.10   80.168  560.843   14.299  568.814   7.0469 -7.971008 15.94114 
1 1 1    1   13    4 o  337.115   5.1881  1145.35   27.869  1125.40   62.364  1150.33   31.152  335.145   9.3041  339.085   4.5936 -3.940582 10.37625 
1 1 1    1   13    5 o  268.520   4.3839  718.218   18.822  727.377   42.249  715.950   21.023  269.513   7.8381  267.526   3.9292 1.987305 8.767749 
1 1 1    1   13    6 o  593.615   6.3113  3503.43   70.886  3612.25  122.819  3449.07   86.803  600.307   10.230  586.924   7.3948 13.38324 12.62255 
1 1 1    1   13    7 o  438.595   4.9359  1927.26   40.797  1921.53   70.683  1930.13   49.958  438.022   8.0685  439.167   5.6878 -1.145142 9.871728 
1 1 1    1   13    8 o  237.213   4.1555  572.225   15.690  548.248   34.937  578.283   17.561  233.990   7.4656  240.436   3.6519 -6.446732 8.310902 
1 1 1    1   13    9 o  320.057   3.3641  1024.50   21.323  1028.25   32.541  1021.67   28.227  320.558   5.0757  319.556   4.4166 1.002228 6.728248 
1 1 1    1   13   10 o  270.180   3.5923  733.067   18.968  718.198   30.065  742.898   24.448  267.875   5.6118  272.485   4.4862 -4.610474 7.184573 
1 1 1    1   13   11 o  340.828   5.5889  1151.93   36.001  1199.97   62.670  1128.27   43.981  345.977   9.0570  335.680   6.5511 10.29660 11.17788 
1 1 1    1   13   12 o  251.500   3.7764  633.495   18.975  668.049   26.862  599.083   26.807  258.355   5.1988  244.645   5.4788 13.71051 7.552783 
1 1 1    1   13   13 o  338.193   4.5937  1145.34   31.071  1139.41   43.869  1151.32   44.012  337.313   6.5028  339.072   6.4901 -1.759064 9.187319 
1 1 1    1   13   14 o  158.163   2.9838  250.122   9.4315  264.151   13.536  236.885   13.149  162.471   4.1657  153.855   4.2730 8.616348 5.967573 
1 1 1    1   13   15 o  312.410   4.2254  977.808   26.401  985.946   37.481  969.794   37.193  313.700   5.9741  311.120   5.9773 2.580444 8.450885 
1 1 1    1   13   16 o  259.032   4.7687  674.975   23.057  666.878   40.593  678.831   28.014  257.750   7.8745  260.313   5.3809 -2.562500 9.537416 
1 1 1    1   13   17 o  160.288   3.6751  255.291   10.907  262.852   19.695  251.946   13.099  161.935   6.0812  158.641   4.1285 3.293304 7.350210 
1 1 1    1   13   18 o   42.175   4.6547   18.162   2.8428   18.185   6.9023   18.157   3.1197   41.762   8.5586   42.588   3.6627 -0.8253098 9.309410 
1 1 1    1   13   19 o  119.019   2.7428  141.857   6.5219  142.141   9.4503  141.599   9.0119  119.129   3.9664  118.910   3.7894 0.2190323 5.485615 
1 1 1    1   13   20 o   99.739   3.1967   99.841   5.9910   99.255   10.430  100.129   7.3187   99.483   5.2423   99.994   3.6596 -0.5106506 6.393316 
1 1 1    1   13   21 o  140.734   2.8938  198.440   8.1386  197.874   11.736  198.964   11.296  140.535   4.1756  140.932   4.0076 -0.3969269 5.787570 
1 1 1    1   13   22 o  148.497   3.5458  221.423   9.9197  220.443   17.187  221.912   12.147  148.175   5.7997  148.819   4.0811 -0.6439667 7.091681 
1 1 1    1   13   23 o   91.199   2.5768   83.323   4.6906   76.429   6.5658   90.508   6.7033   87.341   3.7587   95.057   3.5260 -7.716003 5.153667 
1 1 1    1   13   24 o  125.093   3.3814  157.091   7.9639  157.326   9.7444  156.620   13.820  125.300   3.8884  124.887   5.5332 0.4133453 6.762800 
1 1 1    1   13   25 o  121.896   3.2955  146.477   7.6102  141.365   9.2916  156.896   13.264  118.774   3.9115  125.019   5.3049 -6.245674 6.591007 
1 1 1    1   13   26 o  169.197   3.5269  284.160   10.455  280.830   12.112  293.895   20.708  167.419   3.6171  170.974   6.0558 -3.554810 7.053787 
1 1 1    1   13   27 o   70.283   3.1061   49.927   3.8319   50.345   4.4660   48.758   7.4606   70.898   3.1496   69.667   5.3545 1.230873 6.212110 
1 1 1    1   13   28 o   75.023   3.3849   56.031   4.9297   54.589   6.2228   58.460   8.0783   73.771   4.2176   76.274   5.2956 -2.502983 6.769882 
1 1 1    1   13   29 o   69.242   2.7776   48.468   3.8095   44.633   5.6547   51.656   5.1548   66.697   4.2391   71.787   3.5903 -5.089622 5.555215 
1 1 1    1   13   30 o  132.033   3.5073  174.953   8.8932  173.991   11.108  176.670   14.843  131.632   4.2193  132.433   5.6038 -0.8002472 7.014652 
1 1 1    1   13   31 o   73.058   3.2953   53.723   4.6628   53.843   5.9044   53.524   7.6006   73.219   4.0320   72.897   5.2133 0.3225403 6.590515 
1 1 1    1   13   32 o  155.898   3.6135  245.138   10.752  245.403   13.353  244.649   18.134  156.207   4.2741  155.588   5.8275 0.6194611 7.226914 
1 1 1    1   13   33 o   65.437   3.6441   43.376   4.7502   47.776   6.7161   38.972   6.7194   68.800   4.8809   62.073   5.4125 6.727379 7.288207 
1 1 1    1   13   34 o   61.327   3.3065   37.893   3.9771   37.445   5.1306   38.567   6.2952   60.935   4.2099   61.720   5.0998 -0.7850227 6.612992 
1 1 1    1   13   35 o   55.913   3.5067   31.858   3.8556   32.608   5.0496   30.808   5.9707   56.783   4.4464   55.043   5.4237 1.739929 7.013328 
1 1 1    1   13   36 o   15.748   4.1874   1.8994   1.7966   1.6373   2.5798   2.1462   2.5033   15.385   5.9241   16.112   5.9198 -0.7266445 8.374882 
1 1 1    1   13   37 o   79.367   3.7315   64.283   5.9201   61.796   8.3552   66.791   8.3896   77.797   5.3699   80.937   5.1828 -3.139801 7.463031 
1 1 1    1   13   38 o  108.715   3.4066  121.816   7.1278  125.644   9.0242  115.466   11.622  111.318   4.0533  106.113   5.4763 5.204506 6.813201 
1 1 1    1   13   39 o  107.807   3.4740  121.666   7.2018  131.314   9.2475  106.795   11.481  113.738   4.0653  101.876   5.6346 11.86143 6.948037 
1 1 1    1   13   40 o   86.621   3.7999   76.997   6.5624   85.980   9.6248   69.193   8.9709   91.371   5.2669   81.870   5.4788 9.501015 7.599785 
1 1 1    1   13   41 o   51.413   6.2808   27.738   6.4583   27.738   6.4583  ?   ?    51.413   6.2808  ?   ?       ?      ? 
1 1 1    1   13   42 o   32.834   5.9533   9.9511   3.2655   17.196   7.6028   8.3120   3.6161   38.203   9.8795   27.464   6.6456 10.73878 11.90664 
1 1 1    1   13   43 o   33.380   6.1390   8.8480   3.4595   22.504   8.3578   6.0245   3.8003   43.366   9.8572   23.395   7.3201 19.97082 12.27795 
1 1 1    1   13   44 o   37.210   6.0652   17.060   4.0313   13.609   8.1467   18.179   4.6391   32.997   10.761   41.423   5.5997 -8.425327 12.13034 
1 1 1    1   13   45 o   30.914   5.4208   11.275   3.2987   10.566   5.2483   11.738   4.2411   29.683   8.4396   32.145   6.8053 -2.462646 10.84156 
1 1 1    1   13   46 o   40.788   4.9295   19.866   3.6358   15.078   5.9525   22.716   4.5920   35.268   8.5217   46.309   4.9580 -11.04141 9.859060 
1 1 1    1   13   47 o   15.513   4.6115   0.7836   2.3660   2.2595   3.8858  -0.0860   2.9827   17.589   7.1139   13.436   5.8700 4.153409 9.222997 
1 1 1    1   13   48 o   48.871   6.2880   28.692   5.0908   27.630   5.8282   32.109   10.456   50.017   5.8263   47.726   11.145 2.290596 12.57598 
1 1 1    1   13   49 o   19.762   5.4641   3.8309   2.9822   4.8404   5.2095   3.3388   3.6372   21.208   8.3600   18.316   7.0382 2.892225 10.92820 
1 1 1    1   13   50 f   34.398   5.7076   15.071   3.8539   15.177   5.6720   14.980   5.2527   34.237   8.3472   34.558   7.7865 -0.3211365 11.41511 
1 1 1    1   13   51 o   19.263   8.1023   3.5649   5.3075   3.5649   5.3075  ?   ?    19.263   8.1023  ?   ?       ?      ? 
1 1 1    1   13   52 o   30.383   7.0847   11.517   4.7391   6.4449   5.5228   25.683   9.2298   21.958   8.6229   38.807   11.244 -16.84880 14.16940 
1 1 1    1   13   53 o   36.852   10.392   22.423   7.9899   22.423   7.9899  ?   ?    36.852   10.392  ?   ?       ?      ? 
1 1 1    1   14    0 o  266.368   3.8777  710.665   29.187  710.665   29.187  710.665   29.187  266.368   5.4839  266.368   5.4839 -0.000000 0.000000 
1 1 1    1   14    1 o   68.933   2.2928   47.652   3.1481   52.648   4.4555   42.671   4.4487   72.551   3.0706   65.314   3.4056 7.236771 4.585505 
1 1 1    1   14    2 o  610.701   6.1761  3736.04   75.435  3736.48  106.679  3735.59  106.684  610.738   8.7336  610.665   8.7350 0.7287598E-01 12.35219 
1 1 1    1   14    3 o  430.373   4.5622  1854.01   39.268  1837.43   55.529  1870.60   55.537  428.446   6.4802  432.300   6.4234 -3.854340 9.124355 
1 1 1    1   14    4 o  426.054   4.7096  1793.71   38.058  1890.05   65.943  1745.59   46.602  434.457   7.5891  417.652   5.5791 16.80518 9.419148 
1 1 1    1   14    5 o  493.824   5.4856  2456.63   50.932  2399.17   88.174  2485.41   62.393  489.341   9.0095  498.307   6.2605 -8.965271 10.97111 
1 1 1    1   14    6 o  684.685   9.1980  4616.71  101.589  4862.16  227.354  4555.48  113.555  695.013   16.356  674.357   8.4195 20.65662 18.39591 
1 1 1    1   14    7 o  343.293   5.1128  1166.23   28.168  1203.42   63.200  1157.01   31.466  346.532   9.1190  340.054   4.6267 6.477448 10.22554 
1 1 1    1   14    8 o  223.077   4.2019  512.912   14.680  474.456   33.087  522.338   16.381  217.647   7.6011  228.507   3.5844 -10.85971 8.403851 
1 1 1    1   14    9 o   86.497   3.3594   77.987   4.5379   69.916   10.181   79.987   5.0692   83.570   6.0916   89.425   2.8344 -5.854965 6.718706 
1 1 1    1   14   10 o  376.465   6.0007  1401.81   42.715  1477.22   74.478  1364.84   52.144  383.781   9.7032  369.149   7.0627 14.63220 12.00136 
1 1 1    1   14   11 o  770.411   11.737  5988.71  170.344  5986.72  295.300  5989.70  208.537  769.167   19.196  771.655   13.512 -2.488708 23.47492 
1 1 1    1   14   12 o  165.070   3.8741  275.755   11.893  264.560   20.927  281.095   14.453  162.536   6.4377  167.605   4.3118 -5.068512 7.748260 
1 1 1    1   14   13 o  595.654   9.0543  3559.20  101.785  3613.26  176.512  3532.27  124.586  598.360   14.750  592.948   10.506 5.411316 18.10853 
1 1 1    1   14   14 f  262.333   4.5974  696.128   20.632  677.543   41.723  702.143   23.737  259.833   8.0288  264.833   4.4815 -4.999176 9.194824 
1 1 1    1   14   15 o  345.613   5.3269  1176.26   31.987  1244.06   64.510  1154.15   36.835  351.806   9.1684  339.421   5.4261 12.38489 10.65371 
1 1 1    1   14   16 o  313.831   5.4297  991.594   31.975  980.057   55.727  997.256   39.040  312.258   8.9232  315.404   6.1890 -3.146332 10.85940 
1 1 1    1   14   17 o  419.199   5.4671  1765.70   45.835  1772.96   64.998  1758.53   64.646  420.054   7.7368  418.344   7.7264 1.710083 10.93417 
1 1 1    1   14   18 o  300.447   4.2208  905.778   25.359  926.275   36.051  885.701   35.679  303.818   5.9329  297.076   6.0050 6.741302 8.441513 
1 1 1    1   14   19 o   83.416   2.6591   69.613   4.4212   70.545   6.5460   68.830   5.9952   83.924   3.9000   82.907   3.6156 1.016968 5.318125 
1 1 1    1   14   20 o  222.023   4.2350  493.466   17.730  498.945   30.779  490.745   21.691  222.802   6.9073  221.243   4.9021 1.559067 8.470022 
1 1 1    1   14   21 o   99.807   2.5986   99.762   5.1868   99.005   7.2881  100.539   7.3834   99.424   3.6652  100.190   3.6847 -0.7661972 5.197156 
1 1 1    1   14   22 o  204.020   3.3208  417.452   13.550  418.867   19.133  416.028   19.193  204.369   4.6809  203.671   4.7118 0.6976624 6.641642 
1 1 1    1   14   23 o  134.265   3.4853  182.283   8.7876  185.063   10.764  176.727   15.217  135.892   3.9605  132.639   5.7362 3.252304 6.970610 
1 1 1    1   14   24 o  174.482   3.5613  298.441   10.947  290.930   12.680  320.419   21.690  170.407   3.7205  178.558   6.0736 -8.150604 7.122583 
1 1 1    1   14   25 o  116.330   3.3819  137.684   7.3547  141.376   8.9993  130.259   12.762  118.781   3.7882  113.878   5.6035 4.902840 6.763850 
1 1 1    1   14   26 o   68.602   3.1257   47.791   3.7872   48.475   4.4358   45.952   7.2740   69.569   3.1881   67.635   5.3774 1.934120 6.251421 
1 1 1    1   14   27 o  109.761   3.0829  116.629   6.0333  111.852   7.0133  130.227   11.833  105.663   3.3187  113.860   5.1964 -8.197235 6.165781 
1 1 1    1   14   28 o  114.938   2.5301  132.218   5.7418  131.212   7.5280  133.616   8.8782  114.437   3.2892  115.439   3.8454 -1.002754 5.060227 
1 1 1    1   14   29 o  129.622   2.8687  168.648   7.4296  167.173   10.722  170.009   10.304  129.066   4.1538  130.177   3.9578 -1.111588 5.737400 
1 1 1    1   14   30 o  116.340   2.8465  135.860   6.6144  136.912   9.6215  134.918   9.1079  116.755   4.1204  115.924   3.9284 0.8302307 5.692947 
1 1 1    1   14   31 o   94.879   3.3879   92.531   6.1034   97.284   7.6410   84.152   10.145   98.423   3.8817   91.336   5.5536 7.086792 6.775699 
1 1 1    1   14   32 o  129.847   3.5047  170.631   8.6766  171.905   10.780  168.287   14.622  130.713   4.1234  128.981   5.6682 1.731598 7.009337 
1 1 1    1   14   33 o  125.386   3.4809  160.934   8.2978  165.992   10.344  151.806   13.897  128.397   4.0281  122.376   5.6781 6.020882 6.961808 
1 1 1    1   14   34 o  153.738   3.6823  238.758   10.874  236.170   13.573  243.398   18.169  152.878   4.4391  154.597   5.8763 -1.719070 7.364563 
1 1 1    1   14   35 o   58.399   3.3332   34.093   3.8247   32.196   4.9103   37.018   6.0986   56.420   4.3516   60.379   5.0503 -3.959194 6.666452 
1 1 1    1   14   36 o   87.136   3.3497   78.020   5.6649   81.071   7.2749   73.318   9.0292   89.508   4.0638   84.764   5.3261 4.744720 6.699384 
1 1 1    1   14   37 o   77.710   3.4335   64.068   5.0609   72.005   6.4904   51.757   8.0836   84.370   3.8464   71.050   5.6886 13.31964 6.866966 
1 1 1    1   14   38 o   36.180   4.1361   13.688   2.9215   14.507   4.0865   12.831   4.1781   37.609   5.4329   34.751   6.2380 2.858418 8.272152 
1 1 1    1   14   39 o   16.970   4.7651   1.3581   2.2534   3.2135   4.1291   0.5711   2.6892   19.943   7.5465   13.997   5.8202 5.945594 9.530205 
1 1 1    1   14   40 f   58.298   4.8813   34.952   5.6915   34.952   5.6915  ?   ?    58.298   4.8813  ?   ?       ?      ? 
1 1 1    1   14   41 o   59.960   3.5302   38.180   4.1052   43.797   5.4815   31.004   6.1951   65.411   4.1900   54.509   5.6826 10.90168 7.060317 
1 1 1    1   14   42 o   79.894   5.3605   0.0000   0.0000  ?   ?    66.524   8.5654  ?   ?    79.894   5.3605      ?      ? 
1 1 1    1   14   43 o   34.988   6.3500   0.0000   0.0000  ?   ?    13.406   4.2798  ?   ?    34.988   6.3500      ?      ? 
1 1 1    1   14   44 o   96.116   3.8934   94.439   6.7955  107.291   12.896   89.498   7.9958   99.378   6.4881   92.854   4.3056 6.524231 7.786762 
1 1 1    1   14   45 o   15.187   4.5571   0.7346   2.3223   0.6190   3.9236   0.7969   2.8812   16.020   6.8606   14.354   6.0001 1.665683 9.114227 
1 1 1    1   14   46 o   75.604   3.2425   60.400   4.8820   67.023   6.9437   53.927   6.8653   79.911   4.3446   71.297   4.8145 8.613808 6.485042 
1 1 1    1   14   47 o   20.244   4.9289   4.0670   2.7457   0.0790   4.1160   7.2644   3.6855   15.644   6.8646   24.845   7.0749 -9.200768 9.857820 
1 1 1    1   14   48 o   44.074   3.9717   21.417   3.4892   19.476   4.9136   23.392   4.9558   41.871   5.8675   46.276   5.3546 -4.404400 7.943483 
1 1 1    1   14   49 o   22.260   5.2460   5.9855   2.7455   6.4366   3.7998   5.4928   3.9714   22.994   7.3372   21.527   7.4999 1.466944 10.49204 
1 1 1    1   14   50 o   24.953   5.0882   7.6810   3.1851   12.871   4.3649   1.7696   4.6584   32.515   6.9189   17.390   7.4623 15.12457 10.17632 
1 1 1    1   14   51 o   16.692   4.9119   2.2004   2.7234   2.8207   3.6163   1.3876   4.1396   17.193   6.9001   16.191   6.9927 1.001755 9.823896 
1 1 1    1   14   52 o   17.505   5.9652   0.0995   3.5393   0.0003   3.6816   1.3087   12.854   14.038   6.3008   20.971   10.131 -6.933060 11.93043 
1 1 1    1   14   53 o   18.656   5.9930   2.6583   3.5589   2.7993   3.7472   1.3602   11.369   16.905   6.9327   20.406   9.7776 -3.500898 11.98598 
1 1 1    1   15    0 o   68.300   2.1274   46.925   4.0926   46.925   4.0926   46.925   4.0926   68.300   3.0087   68.300   3.0087 -0.000000 0.000000 
1 1 1    1   15    1 o  404.931   3.7494  1640.98   30.360  1674.97   42.952  1607.04   42.920  409.125   5.2492  400.737   5.3551 8.387726 7.498791 
1 1 1    1   15    2 o  328.719   3.4519  1082.55   22.449  1090.58   29.708  1071.87   34.276  330.155   4.4991  327.283   5.2364 2.872925 6.903772 
1 1 1    1   15    3 o  453.163   4.4404  2055.99   39.826  2058.22   52.680  2053.03   60.844  453.482   5.8083  452.845   6.7180 0.6371155 8.880810 
1 1 1    1   15    4 o  301.890   3.4559  912.607   20.841  964.921   29.499  860.465   29.450  310.540   4.7496  293.240   5.0215 17.30005 6.911852 
1 1 1    1   15    5 o  494.816   5.1262  2452.13   50.723  2402.55   71.703  2501.80   71.763  489.802   7.3196  499.830   7.1788 -10.02814 10.25240 
1 1 1    1   15    6 o  326.936   3.6622  1069.71   23.945  1076.26   33.836  1063.14   33.892  327.940   5.1589  325.932   5.1992 2.007141 7.324351 
1 1 1    1   15    7 o  456.982   4.7664  2091.37   43.558  2128.47   61.574  2054.21   61.627  461.044   6.6776  452.919   6.8033 8.125610 9.532852 
1 1 1    1   15    8 o  376.982   4.1031  1422.65   30.936  1423.03   43.715  1422.27   43.784  377.032   5.7973  376.931   5.8080 0.1008301 8.206202 
1 1 1    1   15    9 o  332.979   4.0356  1116.91   25.253  1089.29   43.746  1130.72   30.925  329.810   6.6321  336.147   4.6000 -6.337006 8.071191 
1 1 1    1   15   10 o  255.513   3.9000  653.519   19.930  658.724   28.254  648.365   28.116  256.526   5.5070  254.500   5.5238 2.025772 7.799932 
1 1 1    1   15   11 o  574.104   5.9245  3304.78   68.023  3333.33   96.200  3276.23   96.199  576.591   8.3421  571.618   8.4146 4.972961 11.84891 
1 1 1    1   15   12 o  283.974   4.0786  807.950   23.155  831.493   32.685  784.229   32.808  288.136   5.6718  279.813   5.8625 8.323608 8.157104 
1 1 1    1   15   13 o   54.738   4.7679   34.827   3.5079   24.576   8.4271   36.975   3.8581   48.687   8.9923   60.789   3.1733 -12.10199 9.535817 
1 1 1    1   15   14 o  224.261   3.1911  505.230   14.029  494.984   22.036  512.214   18.193  222.314   4.9560  226.209   4.0213 -3.894440 6.382233 
1 1 1    1   15   15 o  154.489   2.4259  238.886   7.4938  245.012   10.604  232.774   10.592  156.469   3.3886  152.509   3.4725 3.960739 4.851842 
1 1 1    1   15   16 o  102.209   2.2748  104.552   4.6493  104.320   6.5129  104.793   6.6391  102.094   3.1896  102.324   3.2442 -0.2293320 4.549565 
1 1 1    1   15   17 o  183.540   2.8983  338.114   10.442  341.054   13.558  333.828   16.371  184.553   3.6731  182.527   4.4844 2.025604 5.796688 
1 1 1    1   15   18 o   43.660   2.9058   18.917   2.4975   20.078   3.9422   18.138   3.2280   44.763   4.4035   42.557   3.7926 2.205784 5.811566 
1 1 1    1   15   19 o  217.676   3.4409  475.054   14.979  482.337   21.184  467.771   21.183  219.349   4.8288  216.003   4.9033 3.345596 6.881824 
1 1 1    1   15   20 o  345.194   4.7097  1198.28   32.496  1238.13   45.797  1157.87   46.118  351.012   6.5236  339.375   6.7946 11.63770 9.419346 
1 1 1    1   15   21 o   35.687   3.5301   13.434   2.3022   14.579   2.8861   11.430   3.8177   38.148   3.7827   33.225   5.9614 4.922516 7.060249 
1 1 1    1   15   22 o  218.377   3.9765  474.279   15.192  469.378   17.593  488.647   30.125  216.406   4.0648  220.347   6.8358 -3.941345 7.953096 
1 1 1    1   15   23 o  266.642   4.5068  719.370   20.842  723.981   24.130  705.824   41.357  268.703   4.4901  264.582   7.8156 4.120941 9.013563 
1 1 1    1   15   24 o   64.565   3.0812   40.242   3.6346   38.152   4.2843   45.610   6.8655   61.716   3.4710   67.414   5.0920 -5.698589 6.162500 
1 1 1    1   15   25 o  148.700   3.5952  221.790   10.078  221.394   12.337  222.586   17.472  148.598   4.1513  148.802   5.8710 -0.2042389 7.190427 
1 1 1    1   15   26 o  292.486   4.7871  854.633   24.424  847.125   28.256  876.818   48.571  290.493   4.8634  294.478   8.2469 -3.985535 9.574163 
1 1 1    1   15   27 o   52.023   2.7827   27.138   2.8951   27.585   4.1046   26.694   4.0841   52.451   3.9128   51.595   3.9579 0.8559647 5.565457 
1 1 1    1   15   28 o  122.059   2.7751  149.419   6.7745  149.050   9.5718  149.790   9.5894  121.908   3.9258  122.210   3.9233 -0.3022995 5.550196 
1 1 1    1   15   29 o   38.501   3.0968   14.895   2.3772   13.391   3.3226   16.473   3.4026   36.502   4.5513   40.500   4.2007 -3.997623 6.193569 
1 1 1    1   15   30 o  210.942   4.1905  448.438   16.661  451.408   28.899  446.958   20.391  211.134   6.8438  210.749   4.8378 0.3841858 8.381045 
1 1 1    1   15   31 o   69.471   3.3524   49.743   4.3383   45.388   7.4975   51.934   5.3193   67.034   5.5923   71.907   3.6987 -4.873337 6.704838 
1 1 1    1   15   32 o  119.261   3.4460  143.978   7.8616  145.002   9.8045  142.134   13.157  120.021   4.0845  118.500   5.5514 1.521202 6.892088 
1 1 1    1   15   33 o   15.918   4.2743   1.5321   2.0246   3.2344   2.6366  -0.9139   3.1606   18.324   6.1216   13.513   5.9669 4.810874 8.548591 
1 1 1    1   15   34 o   51.704   3.8381   27.234   3.9614   25.814   5.6687   28.590   5.5380   50.352   5.6290   53.057   5.2190 -2.704281 7.676161 
1 1 1    1   15   35 o   42.179   4.1030   18.181   3.4577   17.076   4.8336   19.340   4.9482   40.848   5.9165   43.510   5.6864 -2.661171 8.206088 
1 1 1    1   15   36 o  102.931   3.8697  108.256   7.9662  107.719   11.256  108.796   11.276  102.672   5.4815  103.191   5.4637 -0.5190582 7.739398 
1 1 1    1   15   37 o   47.001   4.1286   22.999   3.7889   28.845   5.3931   17.301   5.3241   53.133   5.0751   40.869   6.5135 12.26376 8.257259 
1 1 1    1   15   38 o  139.516   4.1721  200.791   11.639  205.480   16.474  196.117   16.447  141.191   5.8338  137.842   5.9659 3.348618 8.344172 
1 1 1    1   15   39 o   71.576   3.9646   52.514   5.6523   59.325   8.3933   46.863   7.6458   75.820   5.5350   67.333   5.6776 8.487190 7.929212 
1 1 1    1   15   40 o   47.027   5.6767   25.843   4.4299   27.723   5.1864   20.773   8.5180   51.856   5.0007   42.197   10.193 9.659191 11.35345 
1 1 1    1   15   41 o   57.863   4.6769   35.033   4.5941   36.540   9.4525   34.567   5.2567   57.771   8.1810   57.956   4.5351 -0.1844101 9.353900 
1 1 1    1   15   42 o   74.317   4.0590   55.372   5.4352   65.041   10.533   51.864   6.3451   77.774   6.7717   70.860   4.4772 6.913712 8.117949 
1 1 1    1   15   43 o   21.652   6.1195   3.6401   2.9719   3.4627   8.5871   3.6643   3.1677   24.186   10.246   19.118   6.6945 5.067915 12.23897 
1 1 1    1   15   44 o   33.288   6.4900   10.565   3.4611   19.452   9.0008   9.0226   3.7494   38.405   11.096   28.172   6.7357 10.23276 12.98007 
1 1 1    1   15   45 o   22.870   4.9254   5.1908   2.6045   9.4883   4.1161   2.3211   3.3635   28.611   7.1949   17.129   6.7283 11.48180 9.850718 
1 1 1    1   15   46 o   70.500   3.4161   52.792   4.8155   54.305   6.8410   51.306   6.7798   71.543   4.7810   69.456   4.8806 2.087753 6.832189 
1 1 1    1   15   47 o   47.856   3.7434   24.730   3.5779   23.518   4.9048   26.108   5.2307   46.630   5.2592   49.082   5.3286 -2.451443 7.486879 
1 1 1    1   15   48 o   50.842   4.7106   31.002   4.3266   34.735   5.5053   24.972   6.9970   56.726   4.8525   44.957   8.0753 11.76867 9.421110 
1 1 1    1   15   49 o   23.133   5.3929   6.1646   3.1357   2.6670   4.3480   9.9555   4.5266   18.160   7.4609   28.105   7.7888 -9.945122 10.78570 
1 1 1    1   15   50 o   17.477   4.7107   1.8001   2.7386  -3.2267   3.9636   6.3919   3.7882   12.469   5.9095   22.484   7.3377 -10.01447 9.421492 
1 1 1    1   15   51 o   40.954   5.3089   21.056   4.1664   22.510   6.2651   19.902   5.5787   41.958   7.7579   39.950   7.2492 2.007809 10.61775 
1 1 1    1   15   52 o   15.299   4.5042   0.8913   2.5687   4.1629   3.4600  -3.1259   3.8340   18.546   6.9335   12.052   5.7515 6.493638 9.008493 
1 1 1    1   15   53 o   24.675   6.1608   10.195   3.9757   11.110   4.2666   4.1624   10.955   28.542   7.4102   20.809   9.8442 7.733248 12.32156 
1 1 1    1   16    0 o  804.503   6.8988  6483.98  156.929  6483.98  156.929  6483.98  156.929  804.503   9.7564  804.503   9.7564 -0.000000 0.000000 
1 1 1    1   16    1 o   90.409   2.0534   81.784   3.7112   78.922   5.2489   84.644   5.2480   88.827   2.9546   91.992   2.8525 -3.164627 4.106827 
1 1 1    1   16    2 o  279.127   2.8567  779.507   15.947  785.485   22.549  773.525   22.556  280.199   4.0238  278.056   4.0560 2.142517 5.713305 
1 1 1    1   16    3 o  419.444   3.8759  1760.92   32.514  1772.25   45.991  1749.60   45.972  420.794   5.4648  418.094   5.4978 2.699890 7.751741 
1 1 1    1   16    4 o  495.779   4.8038  2452.72   47.218  2525.72   72.136  2397.99   62.458  502.169   7.1824  489.388   6.3812 12.78125 9.607637 
1 1 1    1   16    5 o  711.757   6.6165  5067.01   93.329  5173.31  142.564  4987.29  123.461  718.151   9.9258  705.363   8.7516 12.78827 13.23297 
1 1 1    1   16    6 o  423.471   4.4564  1796.35   37.715  1714.88   53.295  1878.06   53.379  413.838   6.4392  433.104   6.1623 -19.26620 8.912747 
1 1 1    1   16    7 o  445.489   4.7181  1988.04   42.017  1913.44   59.365  2062.91   59.476  437.102   6.7907  453.876   6.5521 -16.77444 9.436294 
1 1 1    1   16    8 o  464.298   4.8240  2159.35   44.790  2200.42   63.323  2118.23   63.361  468.724   6.7548  459.873   6.8890 8.851227 9.648087 
1 1 1    1   16    9 o  277.088   3.7490  771.544   20.312  754.244   32.128  783.064   26.217  274.459   5.8529  279.718   4.6863 -5.258789 7.497901 
1 1 1    1   16   10 o  204.813   3.1223  421.697   12.513  429.083   16.183  410.715   19.733  207.072   3.9075  202.553   4.8710 4.518936 6.244586 
1 1 1    1   16   11 o  171.608   3.7228  293.150   10.901  291.520   12.481  298.389   22.382  170.677   3.6565  172.539   6.4860 -1.862381 7.445650 
1 1 1    1   16   12 o  265.237   3.9368  704.844   20.883  697.225   29.499  712.498   29.567  263.799   5.5911  266.677   5.5436 -2.877899 7.873512 
1 1 1    1   16   13 o  218.787   3.5096  479.361   15.354  492.185   21.831  466.807   21.600  221.685   4.9238  215.889   5.0025 5.796112 7.019161 
1 1 1    1   16   14 o  285.389   3.8036  821.076   21.201  840.228   27.371  792.348   33.522  289.640   4.7249  281.137   5.9619 8.503479 7.607162 
1 1 1    1   16   15 o  134.123   2.6740  180.313   7.0024  181.034   8.9872  179.200   11.171  134.483   3.3414  133.764   4.1757 0.7197418 5.348005 
1 1 1    1   16   16 o  239.083   4.2930  581.943   17.765  590.403   20.588  557.284   35.150  242.761   4.2404  235.405   7.4659 7.355957 8.586072 
1 1 1    1   16   17 o   28.588   3.5859   9.1646   1.8360   10.890   2.2954   6.1005   3.0588   32.979   3.4801   24.197   6.2708 8.782539 7.171759 
1 1 1    1   16   18 o  270.683   4.7983  734.245   24.541  730.045   30.085  742.598   42.428  269.745   5.5766  271.622   7.8101 -1.876465 9.596675 
1 1 1    1   16   19 o  180.518   3.1960  327.368   11.511  348.976   16.145  305.028   16.416  186.608   4.3259  174.429   4.7056 12.17963 6.391922 
1 1 1    1   16   20 o  194.749   3.0463  382.756   11.574  392.500   14.922  368.039   18.339  197.936   3.7693  191.562   4.7866 6.373611 6.092581 
1 1 1    1   16   21 o  270.416   3.6040  732.602   19.100  727.619   24.625  740.125   30.259  269.358   4.5711  271.474   5.5731 -2.116241 7.207936 
1 1 1    1   16   22 o   93.379   2.5121   87.355   4.5769   87.391   5.8616   87.299   7.3259   93.421   3.1372   93.337   3.9245 0.8420563E-01 5.024280 
1 1 1    1   16   23 o   64.094   2.6898   41.262   3.3579   41.612   4.2966   40.714   5.3825   64.458   3.3328   63.729   4.2229 0.7291260 5.379690 
1 1 1    1   16   24 o  226.383   2.9297  513.838   13.264  521.931   18.760  505.749   18.756  228.170   4.1109  224.596   4.1754 3.573959 5.859486 
1 1 1    1   16   25 o   66.154   2.3129   43.871   3.0578   44.956   4.2764   42.735   4.3740   66.994   3.1916   65.313   3.3485 1.681091 4.625865 
1 1 1    1   16   26 o  139.423   2.6456  193.815   7.2833  201.252   11.327  188.572   9.5102  141.667   3.9976  137.179   3.4663 4.488632 5.291153 
1 1 1    1   16   27 o  182.296   2.6360  333.166   9.6107  334.818   13.596  331.515   13.587  182.749   3.7198  181.843   3.7360 0.9056854 5.272064 
1 1 1    1   16   28 o   74.430   2.5163   55.496   3.7004   55.175   4.8630   55.938   5.7033   74.190   3.2774   74.669   3.8191 -0.4789429 5.032529 
1 1 1    1   16   29 o   51.486   2.4540   26.562   2.5166   29.992   3.6320   23.395   3.4901   54.686   3.3208   48.286   3.6140 6.399498 4.908062 
1 1 1    1   16   30 o  108.514   2.3239  118.252   5.0356  110.646   7.1229  125.852   7.1200  105.010   3.3915  112.017   3.1781 -7.006592 4.647867 
1 1 1    1   16   31 o  156.075   2.8170  243.227   8.6162  253.950   13.753  236.299   11.055  158.802   4.3303  153.348   3.6044 5.454285 5.634096 
1 1 1    1   16   32 o  123.397   2.6738  153.169   6.4424  153.471   10.294  152.974   8.2602  123.414   4.1703  123.380   3.3475 0.3400421E-01 5.347641 
1 1 1    1   16   33 o   52.208   3.1552   27.524   3.2872   25.070   4.5725   30.149   4.7292   49.786   4.5921   54.631   4.3283 -4.845020 6.310468 
1 1 1    1   16   34 o   91.319   3.3668   83.518   5.9706   80.403   7.5250   88.811   9.8092   89.183   4.2189   93.455   5.2481 -4.271866 6.733630 
1 1 1    1   16   35 o   54.928   4.5767   30.627   5.0277   30.627   5.0277  ?   ?    54.928   4.5767  ?   ?       ?      ? 
1 1 1    1   16   36 f   68.136   3.4285   48.258   4.5173   42.930   7.1386   51.817   5.8340   64.754   5.5121   71.519   4.0786 -6.765182 6.857015 
1 1 1    1   16   37 o  125.010   3.5835  159.603   8.6379  160.345   14.244  159.171   10.863  124.877   5.7034  125.144   4.3403 -0.2671814 7.167061 
1 1 1    1   16   38 o   47.614   3.5369   23.405   3.3114   18.458   4.6526   28.483   4.7141   42.358   5.4920   52.870   4.4582 -10.51241 7.073709 
1 1 1    1   16   39 o   19.847   5.9986   1.0354   3.0552   0.7049   3.2935   3.0748   8.1809   15.366   6.4184   24.327   10.136 -8.961719 11.99714 
1 1 1    1   16   40 o   25.368   5.1822   7.0303   2.7522   7.4108   4.2286   6.7506   3.6250   25.930   7.6419   24.807   7.0015 1.123650 10.36439 
1 1 1    1   16   41 o   23.942   6.1491   5.1633   3.1076   6.6541   7.5323   4.8575   3.4115   26.435   10.137   21.449   6.9632 4.986219 12.29813 
1 1 1    1   16   42 o   32.802   6.3952   9.4378   3.3660   19.149   8.7394   7.7462   3.6474   39.289   10.795   26.315   6.8606 12.97364 12.79041 
1 1 1    1   16   43 o   56.523   4.6745   32.130   4.6341   40.592   9.4807   29.473   5.3119   60.075   7.8907   52.971   5.0140 7.103806 9.348949 
1 1 1    1   16   44 o   68.250   4.3461   48.587   5.2517   55.084   10.340   46.329   6.0967   70.006   7.3850   66.495   4.5843 3.510231 8.692197 
1 1 1    1   16   45 o   32.830   5.1471   12.604   3.2941   11.693   4.7059   13.479   4.6127   31.451   7.5629   34.208   6.9837 -2.757915 10.29420 
1 1 1    1   16   46 o   25.415   5.3475   7.6846   2.9280   6.9170   4.1510   8.4447   4.1308   24.196   7.6635   26.634   7.4601 -2.438934 10.69494 
1 1 1    1   16   47 o   19.348   4.8132   2.5711   2.9483   7.9466   3.9658  -4.0702   4.4081   25.623   7.3528   13.074   6.2131 12.54898 9.626328 
1 1 1    1   16   48 o   16.009   4.8884   0.1771   2.9905  -2.5594   4.1743   3.0622   4.2862   13.463   6.2895   18.556   7.4852 -5.093229 9.776813 
1 1 1    1   16   49 o   14.823   4.5315  -0.5609   2.6517   3.0549   3.8312  -3.8859   3.6738   18.001   7.1459   11.645   5.5745 6.355929 9.063057 
1 1 1    1   16   50 o   26.567   5.6777   9.4140   3.2521   10.874   4.9476   8.3037   4.3152   28.177   8.2541   24.958   7.7984 3.218956 11.35543 
1 1 1    1   16   51 o   38.644   4.9545   18.662   3.7379   20.348   5.3380   17.039   5.2358   41.017   6.5072   36.272   7.4729 4.744427 9.908990 
1 1 1    1   16   52 o   39.144   5.1941   19.846   3.9063   19.118   5.3060   20.708   5.7719   38.594   7.1429   39.695   7.5429 -1.100933 10.38823 
1 1 1    1   17    0 o  349.375   3.3403  1221.74   32.995  1221.74   32.995  1221.74   32.995  349.375   4.7239  349.375   4.7239 -0.000000 0.000000 
1 1 1    1   17    1 o  509.181   4.5534  2596.29   46.365  2551.82   65.564  2640.78   65.576  504.813   6.4939  513.549   6.3846 -8.736237 9.106831 
1 1 1    1   17    2 o  450.648   4.1041  2033.12   36.988  2007.08   52.300  2059.18   52.318  447.758   5.8402  453.538   5.7677 -5.780029 8.208195 
1 1 1    1   17    3 o  383.051   3.6072  1468.53   27.634  1463.42   39.079  1473.64   39.083  382.384   5.1099  383.718   5.0927 -1.334290 7.214309 
1 1 1    1   17    4 o  145.599   2.3134  212.716   6.6644  207.437   10.130  216.745   8.8488  143.997   3.5176  147.201   3.0057 -3.203400 4.626828 
1 1 1    1   17    5 o  187.133   2.5066  350.394   9.2950  349.919   14.132  350.757   12.339  187.016   3.7784  187.250   3.2949 -0.2347717 5.013265 
1 1 1    1   17    6 o  459.158   4.4348  2107.84   40.340  2135.98   61.615  2086.73   53.369  461.793   6.6713  456.524   5.8451 5.269165 8.869663 
1 1 1    1   17    7 f  276.198   3.0751  764.219   16.809  757.972   25.641  768.927   22.260  275.192   4.6587  277.205   4.0151 -2.012756 6.150166 
1 1 1    1   17    8 o  198.871   2.8643  387.926   10.802  420.269   18.837  372.079   13.186  204.902   4.5967  192.840   3.4188 12.06183 5.728683 
1 1 1    1   17    9 o  451.675   4.7814  2045.77   43.179  2106.59   61.053  1984.91   61.074  458.410   6.6592  444.939   6.8632 13.47073 9.562901 
1 1 1    1   17   10 o  201.053   3.0756  404.249   12.108  402.541   15.590  406.843   19.219  200.542   3.8871  201.564   4.7674 -1.022064 6.151226 
1 1 1    1   17   11 o  387.860   5.1432  1509.44   39.891  1535.50   56.354  1483.27   56.477  391.228   7.2021  384.491   7.3443 6.736938 10.28640 
1 1 1    1   17   12 o  111.073   2.8678  123.569   6.3645  130.139   9.0164  117.045   8.9852  114.020   3.9539  108.126   4.1549 5.893944 5.735567 
1 1 1    1   17   13 o  158.609   2.7494  252.960   8.5332  257.345   11.037  246.443   13.455  160.346   3.4415  156.873   4.2885 3.473099 5.498705 
1 1 1    1   17   14 o  268.683   4.8783  738.539   24.509  764.925   30.073  686.357   42.292  276.187   5.4443  261.178   8.0964 15.00873 9.756648 
1 1 1    1   17   15 o  115.516   3.3169  134.844   7.2315  137.155   8.9055  130.370   12.391  117.026   3.8049  114.006   5.4342 3.019997 6.633829 
1 1 1    1   17   16 o  276.824   4.8914  768.815   25.584  766.012   31.377  774.375   44.189  276.300   5.6782  277.349   7.9663 -1.049408 9.782818 
1 1 1    1   17   17 o  205.377   3.3419  422.981   13.721  431.117   19.254  414.585   19.558  207.393   4.6419  203.360   4.8088 4.032578 6.683719 
1 1 1    1   17   18 o  199.095   3.0085  396.732   11.734  394.803   15.121  399.652   18.602  198.529   3.8084  199.661   4.6585 -1.132217 6.017044 
1 1 1    1   17   19 o  269.560   3.6617  733.492   19.269  750.076   24.850  708.485   30.514  273.511   4.5427  265.609   5.7441 7.902313 7.323343 
1 1 1    1   17   20 o  106.606   2.3006  113.823   4.9048  114.898   6.9176  112.736   6.9553  107.114   3.2291  106.099   3.2778 1.014862 4.601176 
1 1 1    1   17   21 o   82.334   2.2427   67.890   3.6921   68.275   5.1719   67.489   5.2725   82.574   3.1317   82.094   3.2112 0.4795914 4.485450 
1 1 1    1   17   22 o  118.453   2.3150  140.523   5.4841  141.992   7.7463  139.047   7.7651  119.074   3.2527  117.831   3.2950 1.243156 4.630035 
1 1 1    1   17   23 o   58.205   2.4159   33.942   2.8080   31.505   3.9392   36.458   4.0039   56.079   3.5122   60.332   3.3182 -4.253017 4.831800 
1 1 1    1   17   24 o  242.581   3.0300  590.187   14.700  592.411   20.760  587.951   20.818  243.041   4.2709  242.120   4.2992 0.9211884 6.059995 
1 1 1    1   17   25 o  116.279   2.3142  135.445   5.3816  133.870   7.5781  137.048   7.6438  115.596   3.2779  116.961   3.2677 -1.364807 4.628400 
1 1 1    1   17   26 o  163.122   2.8026  266.594   8.9985  268.246   14.050  265.444   11.717  163.509   4.2963  162.734   3.6001 0.7753906 5.605263 
1 1 1    1   17   27 o  135.603   2.4151  184.359   6.5463  176.649   9.2260  192.178   9.2901  132.741   3.4752  138.464   3.3547 -5.723663 4.830206 
1 1 1    1   17   28 o  160.329   2.7815  259.277   8.7544  264.647   11.408  251.585   13.654  162.422   3.5117  158.236   4.3145 4.186340 5.563003 
1 1 1    1   17   29 o  224.349   2.9010  505.745   13.013  491.450   18.366  520.159   18.442  221.152   4.1523  227.546   4.0523 -6.393814 5.801963 
1 1 1    1   17   30 o   16.639   3.8226   2.5506   1.5644   4.0199   2.1449   0.8807   2.2866   19.629   5.3277   13.649   5.4832 5.980003 7.645241 
1 1 1    1   17   31 o  137.176   2.3905  189.062   6.5582  190.631   9.2585  187.481   9.2909  137.751   3.3606  136.600   3.4007 1.150360 4.781084 
1 1 1    1   17   32 o   64.235   2.3165   41.483   2.9754   40.305   4.1872   42.685   4.2287   63.311   3.3069   65.159   3.2449 -1.848671 4.632995 
1 1 1    1   17   33 o   54.061   2.9541   29.177   3.1710   32.435   4.8542   26.752   4.1880   56.649   4.2845   51.474   4.0681 5.174782 5.908143 
1 1 1    1   17   34 o   53.795   3.9558   29.553   4.2547   29.955   6.1080   29.174   5.9302   54.140   5.6409   53.449   5.5475 0.6917191 7.911682 
1 1 1    1   17   35 o   37.272   4.4930   15.627   3.0735   9.7631   4.6665   20.120   4.0845   30.031   7.7264   44.513   4.5880 -14.48218 8.985912 
1 1 1    1   17   36 o   25.851   4.6453   7.1994   2.4174   6.3029   3.4408   8.0732   3.3969   24.269   6.8121   27.433   6.3176 -3.163282 9.290691 
1 1 1    1   17   37 o   92.699   3.0891   88.251   5.6537   72.922   8.0482  103.185   7.9439   84.527   4.7607  100.871   3.9376 -16.34364 6.178137 
1 1 1    1   17   38 o   54.006   3.3852   29.848   3.6550   30.959   5.2497   28.802   5.0918   54.985   4.7738   53.028   4.8010 1.956715 6.770410 
1 1 1    1   17   39 o   67.908   4.5766   47.767   5.4064   47.006   6.2511   50.026   10.770   67.673   4.6186   68.144   7.9025 -0.4709778 9.153204 
1 1 1    1   17   40 o   66.584   4.5005   42.870   5.1750   55.338   10.920   39.259   5.8769   71.495   7.6366   61.673   4.7646 9.822296 9.001074 
1 1 1    1   17   41 o   45.663   3.7567   21.837   3.4257   20.775   4.8844   22.865   4.8058   44.502   5.4878   46.825   5.1317 -2.323246 7.513362 
1 1 1    1   17   42 o   41.262   5.9448   19.823   4.0612   18.633   8.5031   20.175   4.6225   38.677   10.657   43.846   5.2713 -5.168617 11.88953 
1 1 1    1   17   43 f   16.590   5.2298   0.1521   3.0695  -7.2803   7.7248   1.5456   3.3449   17.028   8.1352   16.151   6.5744 0.8770657 10.45966 
1 1 1    1   17   44 o   30.386   7.6595   10.869   6.0684   5.9097   8.0568   17.371   9.2255   24.999   10.194   35.772   11.434 -10.77217 15.31892 
1 1 1    1   17   45 o   18.335   4.7815   1.9921   2.8450   6.4514   3.7639  -3.9516   4.3454   23.514   7.2704   13.155   6.2123 10.35982 9.563039 
1 1 1    1   17   46 o   30.822   5.5716   11.200   3.4365   8.9097   4.4647   14.529   5.3829   27.060   7.8135   34.584   7.9449 -7.523964 11.14322 
1 1 1    1   17   47 o   20.657   5.1745   4.5155   3.1572   7.8189   3.9068  -1.7032   5.3604   25.341   7.3064   15.972   7.3293 9.369071 10.34898 
1 1 1    1   17   48 o   27.291   6.2407   9.8998   3.9547   11.497   5.4275   8.0917   5.7743   29.588   8.6380   24.993   9.0096 4.594608 12.48148 
1 1 1    1   17   49 o   22.693   5.9066   6.2971   3.6099   8.9717   5.3264   4.0250   4.9093   25.647   8.7008   19.738   7.9906 5.909540 11.81327 
1 1 1    1   17   50 o   18.746   5.3099   3.3261   3.1609   5.6649   4.3950   0.8204   4.5492   21.268   7.8410   16.225   7.1623 5.043297 10.61978 
1 1 1    1   17   51 o   26.571   5.4729   10.078   3.2791   6.7398   4.9245   12.737   4.3953   21.931   8.2572   31.211   7.1853 -9.280159 10.94578 
1 1 1    1   17   52 o   31.308   5.8127   13.961   3.6839   14.194   4.9521   13.672   5.5126   32.217   7.7652   30.398   8.6516 1.819271 11.62534 
1 1 1    1   18    0 o  522.141   4.6601  2729.90   68.798  2729.90   68.798  2729.90   68.798  522.141   6.5904  522.141   6.5904 -0.000000 0.000000 
1 1 1    1   18    1 o  456.097   4.1539  2083.10   37.890  2106.14   53.591  2060.08   53.577  458.622   5.8426  453.572   5.9061 5.049927 8.307723 
1 1 1    1   18    2 o  273.400   2.8413  748.181   15.528  718.385   21.933  778.123   21.986  267.937   4.0929  278.862   3.9422 -10.92468 5.682616 
1 1 1    1   18    3 o  514.862   4.5857  2656.03   47.205  2577.98   66.735  2734.19   66.781  507.277   6.5778  522.447   6.3912 -15.16983 9.171393 
1 1 1    1   18    4 o  199.957   2.3973  400.098   9.5848  410.927   13.561  389.289   13.549  202.662   3.3457  197.251   3.4344 5.410767 4.794670 
1 1 1    1   18    5 o  201.092   2.5986  408.200   10.305  380.831   15.642  429.192   13.699  195.071   4.0093  207.113   3.3071 -12.04218 5.197210 
1 1 1    1   18    6 o  149.445   2.3036  224.020   6.8190  219.338   10.331  227.635   9.0772  148.051   3.4891  150.838   3.0089 -2.787415 4.607295 
1 1 1    1   18    7 o  327.315   3.9196  1071.02   24.199  1080.19   41.968  1066.46   29.618  328.263   6.3924  326.367   4.5375 1.896271 7.839129 
1 1 1    1   18    8 o  564.586   6.5162  3219.75   71.898  3128.76  113.677  3280.41   92.822  557.578   10.194  571.593   8.1196 -14.01563 13.03234 
1 1 1    1   18    9 o  143.013   2.4328  204.732   6.9564  207.504   9.7591  201.868   9.9184  143.999   3.3886  142.027   3.4917 1.972061 4.865684 
1 1 1    1   18   10 o  191.872   2.9889  366.206   11.231  357.284   14.402  380.056   17.943  188.930   3.8115  194.815   4.6051 -5.885239 5.977829 
1 1 1    1   18   11 o  205.415   3.1607  424.644   12.701  412.422   20.026  432.870   16.429  202.896   4.9351  207.933   3.9505 -5.037201 6.321486 
1 1 1    1   18   12 o  137.183   2.8753  188.471   7.8889  188.648   11.143  188.293   11.170  137.248   4.0594  137.118   4.0733 0.1298523 5.750669 
1 1 1    1   18   13 o  327.746   4.5063  1078.58   29.537  1088.28   41.777  1068.90   41.767  329.224   6.3448  326.268   6.4007 2.956177 9.012550 
1 1 1    1   18   14 o   48.575   2.8414   23.633   2.7598   22.917   3.8829   24.365   3.9232   47.830   4.0591   49.320   3.9773 -1.489601 5.682875 
1 1 1    1   18   15 o   56.926   2.4889   32.318   2.8273   34.459   4.1719   30.499   3.8450   58.663   3.5558   55.190   3.4834 3.472507 4.977770 
1 1 1    1   18   16 o  213.004   2.8292  454.506   12.052  451.405   17.033  457.615   17.057  212.276   4.0119  213.733   3.9902 -1.457047 5.658327 
1 1 1    1   18   17 o  181.312   2.6172  329.305   9.4884  337.914   13.440  320.752   13.397  183.678   3.6587  178.946   3.7433 4.731812 5.234354 
1 1 1    1   18   18 o  417.965   5.0348  1766.83   41.155  1799.77   53.201  1717.75   64.941  423.142   6.2865  412.787   7.8662 10.35550 10.06958 
1 1 1    1   18   19 o   21.422   4.1430   5.0409   1.8365   2.9379   3.2537   6.0240   2.2247   18.754   6.7628   24.089   4.7877 -5.335003 8.285965 
1 1 1    1   18   20 o  163.541   2.4963  268.157   8.1529  284.993   11.535  251.352   11.525  168.684   3.4192  158.399   3.6379 10.28473 4.992513 
1 1 1    1   18   21 o   60.700   2.3861   36.874   2.8955   35.438   4.0364   38.395   4.1559   59.483   3.3929   61.916   3.3560 -2.433121 4.772254 
1 1 1    1   18   22 o  241.600   3.0347  585.306   14.663  577.335   20.727  593.292   20.745  239.949   4.3191  243.251   4.2641 -3.301788 6.069398 
1 1 1    1   18   23 o  118.170   2.4005  139.892   5.6730  137.843   7.9959  141.968   8.0502  117.298   3.4083  119.042   3.3812 -1.743729 4.801001 
1 1 1    1   18   24 o  131.781   2.3550  174.019   6.2056  170.049   8.7838  177.974   8.7682  130.278   3.3712  133.285   3.2893 -3.007217 4.710012 
1 1 1    1   18   25 o  172.221   2.5853  297.309   8.9046  294.280   12.569  300.361   12.617  171.339   3.6679  173.103   3.6443 -1.763763 5.170578 
1 1 1    1   18   26 o  125.853   2.5722  158.038   6.3883  163.451   9.9473  154.238   8.3341  127.653   3.8962  124.052   3.3591 3.601334 5.144341 
1 1 1    1   18   27 o  133.683   2.6721  178.783   7.0447  182.727   10.966  176.012   9.1922  134.896   4.0647  132.469   3.4695 2.427322 5.344147 
1 1 1    1   18   28 o   85.790   2.6493   73.405   4.4182   71.910   5.5957   75.881   7.1996   84.673   3.3043   86.906   4.1422 -2.233070 5.298674 
1 1 1    1   18   29 o   78.483   2.5004   61.863   3.8868   61.961   5.1538   61.733   5.9187   78.577   3.2794   78.388   3.7753 0.1892395 5.000710 
1 1 1    1   18   30 o   84.249   2.2811   71.274   3.8429   69.537   5.4221   73.027   5.4475   83.215   3.2579   85.284   3.1937 -2.069054 4.562213 
1 1 1    1   18   31 o   97.500   2.4835   94.785   4.7906   90.290   6.2672  101.104   7.4302   94.776   3.3063  100.224   3.7068 -5.448433 4.967083 
1 1 1    1   18   32 o   83.756   2.5164   71.028   4.1427   72.809   5.4208   68.528   6.4233   85.084   3.1856   82.429   3.8963 2.655548 5.032795 
1 1 1    1   18   33 o   66.293   3.1292   44.344   3.7720   44.875   6.9910   44.126   4.4800   66.401   5.2642   66.184   3.3845 0.2167053 6.258358 
1 1 1    1   18   34 o   37.214   3.8593   13.194   2.5651   16.325   5.1130   12.141   2.9653   39.814   6.4211   34.615   4.2833 5.199471 7.718670 
1 1 1    1   18   35 o   73.837   3.0333   55.286   4.4750   56.378   6.4971   54.301   6.1725   74.511   4.3598   73.162   4.2184 1.349808 6.066525 
1 1 1    1   18   36 o   90.785   2.9805   83.738   5.3994   91.088   7.6991   76.625   7.5742   94.757   4.0626   86.814   4.3623 7.942680 5.961060 
1 1 1    1   18   37 f   38.749   3.9668   15.487   3.0651   14.043   4.3055   16.970   4.3644   36.868   5.8391   40.630   5.3709 -3.761757 7.933529 
1 1 1    1   18   38 o   27.885   6.2911   8.6852   3.7272   9.4096   4.2543   6.2930   7.7310   29.202   7.2973   26.568   10.250 2.633821 12.58222 
1 1 1    1   18   39 o   65.043   3.6931   44.111   4.6975   45.187   6.0910   42.533   7.3795   66.287   4.5944   63.798   5.7835 2.488571 7.386254 
1 1 1    1   18   40 o   26.089   5.8923   8.0543   3.4362   1.9416   7.8244   9.5150   3.8248   22.792   9.7220   29.387   6.6604 -6.595171 11.78468 
1 1 1    1   18   41 o   34.657   6.5981   13.300   3.8921   15.513   9.2666   12.826   4.2887   35.171   11.476   34.143   6.5140 1.027287 13.19616 
1 1 1    1   18   42 o   27.670   6.6869   6.5647   3.4365   14.451   8.8558   5.1667   3.7286   33.525   11.219   21.814   7.2797 11.71076 13.37389 
1 1 1    1   18   43 o   29.569   7.7585   10.921   6.1464   9.5862   9.1464   12.020   8.2997   28.496   11.117   30.642   10.826 -2.145710 15.51699 
1 1 1    1   18   44 o   27.562   6.9038   7.4838   3.9698   14.295   9.0490   5.8606   4.4175   32.316   11.315   22.808   7.9134 9.507408 13.80761 
1 1 1    1   18   45 o   61.487   3.9394   40.984   4.7773   41.151   6.2821   40.755   7.3566   62.048   5.0623   60.926   6.0374 1.121861 7.878886 
1 1 1    1   18   46 o   44.941   4.6910   23.600   3.9734   27.034   5.3375   19.332   5.9508   49.825   5.3562   40.057   7.7028 9.768398 9.382004 
1 1 1    1   18   47 o   29.066   5.7906   10.858   3.5651   12.823   5.0077   8.8396   5.0766   31.979   7.8721   26.152   8.4943 5.827148 11.58114 
1 1 1    1   18   48 o   25.897   5.8187   8.6414   3.3948   7.6910   4.6772   9.6995   4.9351   24.526   8.1533   27.267   8.3038 -2.741209 11.63741 
1 1 1    1   18   49 o   13.551   4.3905  -1.1905   2.6971  -0.3166   3.8060  -2.0720   3.8226   14.203   6.3894   12.900   6.0234 1.303649 8.780959 
1 1 1    1   18   50 o   19.766   5.3735   4.6169   3.0144   3.7720   4.4063   5.3600   4.1328   18.832   7.5923   20.700   7.6062 -1.867487 10.74699 
1 1 1    1   18   51 o   23.593   6.4391   8.6969   4.4212   5.5708   8.6201   9.8128   5.1502   21.414   9.6254   25.772   8.5556 -4.357582 12.87815 
1 1 1    1   18   52 o   18.069   5.2146   2.8362   3.1107  -0.2455   4.0725   7.1523   4.8196   14.167   6.4580   21.970   8.1891 -7.802470 10.42916 
1 1 1    1   19    0 o   67.782   2.2176   46.252   4.2320   46.252   4.2320   46.252   4.2320   67.782   3.1361   67.782   3.1361 -0.000000 0.000000 
1 1 1    1   19    1 o  283.133   2.9040  802.488   16.442  815.964   23.261  789.029   23.246  285.511   4.0735  280.755   4.1398 4.756287 5.807907 
1 1 1    1   19    2 o  147.526   2.1501  217.755   6.3435  221.292   8.9930  214.253   8.9493  148.718   3.0235  146.333   3.0579 2.385605 4.300236 
1 1 1    1   19    3 o  162.101   2.2134  262.953   7.1746  257.642   10.150  268.256   10.143  160.464   3.1627  163.738   3.0972 -3.274033 4.426699 
1 1 1    1   19    4 o  208.786   2.4416  436.224   10.194  427.329   14.370  445.236   14.464  206.643   3.4770  210.930   3.4287 -4.287399 4.883210 
1 1 1    1   19    5 o  318.463   3.3892  1013.32   21.386  1032.21   32.678  999.168   28.285  321.024   5.0896  315.901   4.4769 5.123199 6.778386 
1 1 1    1   19    6 f  103.853   2.2398  108.983   4.5837  100.898   6.9587  115.180   6.0921  100.410   3.4651  107.295   2.8390 -6.884682 4.479608 
1 1 1    1   19    7 o  388.015   4.4205  1500.74   32.413  1535.47   56.194  1483.43   39.679  391.204   7.1822  384.825   5.1554 6.379272 8.840927 
1 1 1    1   19    8 o  362.694   3.9797  1318.37   28.867  1305.44   40.786  1331.36   40.863  360.908   5.6505  364.480   5.6056 -3.571350 7.959340 
1 1 1    1   19    9 o  325.663   3.6933  1063.23   24.032  1005.18   33.866  1122.11   34.109  316.689   5.3469  334.636   5.0964 -17.94727 7.386685 
1 1 1    1   19   10 o  100.963   3.9155  102.103   7.8987   99.722   10.888  104.747   11.476   99.726   5.4592  102.200   5.6143 -2.473930 7.830919 
1 1 1    1   19   11 o  109.575   2.7837  120.246   6.0994  117.108   8.5876  123.440   8.6647  108.131   3.9709  111.019   3.9023 -2.887825 5.567465 
1 1 1    1   19   12 o   80.249   2.6952   64.543   4.3125   71.143   6.1546   58.176   6.0446   84.288   3.6509   76.210   3.9658 8.077454 5.390400 
1 1 1    1   19   13 o  178.064   2.5933  317.520   9.2353  318.651   13.062  316.391   13.059  178.382   3.6613  177.747   3.6735 0.6345825 5.186517 
1 1 1    1   19   14 o  207.657   2.8102  431.950   11.671  428.290   16.501  435.615   16.510  206.775   3.9901  208.539   3.9584 -1.763519 5.620462 
1 1 1    1   19   15 o  222.793   2.8885  497.310   12.870  499.773   18.196  494.845   18.208  223.346   4.0734  222.240   4.0964 1.106232 5.776920 
1 1 1    1   19   16 o  375.772   4.1364  1418.11   31.083  1393.96   43.942  1442.29   43.975  372.557   5.8974  378.986   5.8017 -6.429535 8.272761 
1 1 1    1   19   17 f  135.531   2.4065  183.985   6.5223  180.755   9.2233  187.217   9.2246  134.339   3.4329  136.723   3.3735 -2.384064 4.812970 
1 1 1    1   19   18 o  129.287   2.3410  167.460   6.0505  172.934   8.5479  161.962   8.5656  131.409   3.2524  127.165   3.3679 4.243805 4.681975 
1 1 1    1   19   19 o  122.482   2.3688  150.189   5.7984  142.229   8.1171  158.484   8.2859  119.166   3.4058  125.798   3.2933 -6.631935 4.737656 
1 1 1    1   19   20 o  185.571   2.7048  345.173   10.033  358.076   14.192  332.281   14.187  189.046   3.7537  182.096   3.8953 6.949982 5.409615 
1 1 1    1   19   21 o  122.622   2.6657  151.856   6.4014  156.908   8.3305  144.570   10.003  125.160   3.3280  120.083   4.1651 5.077232 5.331370 
1 1 1    1   19   22 o  149.887   2.4096  225.091   7.2220  230.346   10.228  219.865   10.199  151.634   3.3726  148.139   3.4423 3.495422 4.819146 
1 1 1    1   19   23 o   50.403   2.6294   25.468   2.6499   24.752   3.7436   26.187   3.7513   49.692   3.7668   51.115   3.6695 -1.423687 5.258727 
1 1 1    1   19   24 o  172.793   2.5749  299.338   8.8943  288.105   12.550  310.674   12.607  169.529   3.7014  176.057   3.5805 -6.528717 5.149747 
1 1 1    1   19   25 o  255.123   3.0740  653.305   15.685  652.429   22.180  654.182   22.184  254.952   4.3499  255.295   4.3448 -0.3435822 6.148070 
1 1 1    1   19   26 o  145.247   2.7354  210.553   7.7893  205.897   10.015  217.680   12.392  143.275   3.4951  147.218   4.2087 -3.943130 5.470712 
1 1 1    1   19   27 o   61.558   2.5974   38.128   3.1734   37.208   4.7609   38.864   4.2570   60.873   3.9105   62.243   3.4197 -1.369934 5.194845 
1 1 1    1   19   28 o  151.862   2.4842  231.519   7.5449  233.499   10.657  229.530   10.683  152.516   3.4938  151.208   3.5326 1.308228 4.968477 
1 1 1    1   19   29 o  126.210   2.5865  159.565   6.4316  157.025   8.3719  163.223   10.047  125.041   3.3477  127.379   3.9437 -2.337852 5.172953 
1 1 1    1   19   30 o   83.846   2.5177   70.197   4.1874   67.001   5.5270   74.502   6.4157   81.645   3.3848   86.047   3.7280 -4.401886 5.035383 
1 1 1    1   19   31 o  122.139   2.8037  150.461   6.8488  150.696   9.6713  150.226   9.6999  122.237   3.9560  122.041   3.9741 0.1955261 5.607400 
1 1 1    1   19   32 o   42.663   2.8743   18.276   2.4439   19.680   3.6490   17.134   3.2909   44.133   4.1342   41.193   3.9945 2.939362 5.748673 
1 1 1    1   19   33 o   32.561   2.9701   10.797   1.9200   12.188   2.7009   9.3755   2.7299   34.722   3.8893   30.400   4.4900 4.322704 5.940249 
1 1 1    1   19   34 o  153.767   2.8649  239.758   8.6073  241.070   11.071  237.754   13.685  154.507   3.5828  153.026   4.4715 1.480850 5.729803 
1 1 1    1   19   35 o   32.220   4.4730   11.123   2.8049   8.6014   4.0373   13.476   3.8997   28.178   7.1495   36.261   5.3772 -8.082844 8.945930 
1 1 1    1   19   36 o   19.600   4.7589   3.2423   2.4263   5.9052   3.4829   0.7317   3.3818   23.545   6.9344   15.655   6.5193 7.890092 9.517722 
1 1 1    1   19   37 o   43.554   3.8832   19.618   3.3769   19.318   4.8961   19.890   4.6637   43.191   5.6681   43.918   5.3095 -0.7278061 7.766460 
1 1 1    1   19   38 o   55.630   4.7349   30.403   4.8537   27.146   5.7147   38.836   9.1953   51.109   5.5908   60.152   7.6433 -9.043652 9.469799 
1 1 1    1   19   39 o   60.636   4.6251   38.450   4.9087   40.132   9.6676   37.865   5.6978   60.680   7.9661   60.593   4.7017 0.8702087E-01 9.250128 
1 1 1    1   19   40 o   44.041   5.9875   22.519   4.3512   20.911   8.9284   23.019   4.9829   41.190   10.732   46.891   5.3133 -5.700966 11.97492 
1 1 1    1   19   41 f  106.162   3.9400  114.800   7.7622  130.777   14.204  107.997   9.2687  110.291   6.4393  102.033   4.5420 8.258392 7.880046 
1 1 1    1   19   42 o   56.746   4.8203   33.604   4.8463   39.650   9.6042   31.540   5.6133   58.871   8.1571   54.621   5.1385 4.250008 9.640610 
1 1 1    1   19   43 o   40.207   8.0756   21.722   6.7598   23.443   10.222   20.385   9.0118   41.278   11.791   39.136   11.037 2.141949 16.15110 
1 1 1    1   19   44 o   18.867   5.2900   2.9601   3.0103   4.0097   4.0958   1.7271   4.4392   20.005   7.5308   17.728   7.4312 2.276142 10.57996 
1 1 1    1   19   45 o   34.377   5.6195   14.478   3.8250   17.449   5.3886   11.460   5.4305   38.563   7.2533   30.191   8.5850 8.372437 11.23891 
1 1 1    1   19   46 o   14.542   4.5949  -0.4485   2.7213  -2.8242   4.6549   0.7851   3.3543   14.184   6.6323   14.901   6.3611 -0.7168617 9.189707 
1 1 1    1   19   47 o   22.506   5.5519   6.0699   3.1077   4.7177   4.3606   7.4657   4.4302   20.602   7.7672   24.409   7.9351 -3.806522 11.10382 
1 1 1    1   19   48 o   36.822   4.8871   16.342   3.5205   15.326   5.0089   17.334   4.9491   35.096   7.3705   38.547   6.4195 -3.451672 9.774163 
1 1 1    1   19   49 o   26.617   5.6614   9.5184   3.2577   9.3387   4.6454   9.6924   4.5697   26.307   8.0656   26.928   7.9469 -0.6214218 11.32283 
1 1 1    1   19   50 o   22.962   5.7676   7.2450   3.3721   5.2452   4.5397   9.7064   5.0366   20.184   7.8405   25.741   8.4608 -5.556347 11.53511 
1 1 1    1   19   51 o   17.846   5.2592   3.0303   3.2671   4.8756   4.2018   0.2087   5.1957   19.634   7.5603   16.058   7.3129 3.575859 10.51833 
1 1 1    1   20    0 o  261.328   2.7761  683.721   20.509  683.721   20.509  683.721   20.509  261.328   3.9260  261.328   3.9260 -0.000000 0.000000 
1 1 1    1   20    1 o  191.755   2.3574  367.960   9.0408  371.132   12.805  364.807   12.766  192.579   3.3246  190.931   3.3432 1.648972 4.714872 
1 1 1    1   20    2 o   81.631   2.1449   66.847   3.4800   57.751   4.8822   76.241   4.9616   75.969   3.2133   87.293   2.8419 -11.32459 4.289705 
1 1 1    1   20    3 o   37.456   3.0906   14.096   2.3066   13.290   3.3465   14.826   3.1836   36.429   4.5932   38.482   4.1365 -2.052853 6.181259 
1 1 1    1   20    4 o  210.273   2.4471  442.509   10.291  449.132   14.587  435.948   14.519  211.840   3.4430  208.706   3.4783 3.134155 4.894209 
1 1 1    1   20    5 o  285.446   3.1585  814.880   17.860  824.067   27.272  807.981   23.633  286.824   4.7541  284.067   4.1598 2.757324 6.317056 
1 1 1    1   20    6 o  371.763   4.4368  1407.14   30.851  1327.04   53.436  1447.19   37.785  363.488   7.3505  380.038   4.9712 -16.55005 8.873679 
1 1 1    1   20    7 o  166.653   3.5015  266.996   10.243  302.149   20.656  255.532   11.795  173.549   5.9510  159.756   3.6917 13.79294 7.003041 
1 1 1    1   20    8 o  227.389   3.2558  517.792   14.531  519.832   22.884  516.414   18.809  227.719   5.0245  227.059   4.1419 0.6607819 6.511610 
1 1 1    1   20    9 o  208.917   4.2466  445.933   16.728  413.754   28.387  463.051   20.704  202.902   6.9954  214.931   4.8165 -12.02907 8.493142 
1 1 1    1   20   10 o  243.134   4.6401  607.626   21.052  554.091   36.271  634.823   25.853  234.659   7.7285  251.610   5.1375 -16.95081 9.280264 
1 1 1    1   20   11 o  301.523   3.4991  911.521   21.101  914.851   29.832  908.187   29.850  302.076   4.9378  300.971   4.9590 1.105469 6.998160 
1 1 1    1   20   12 o  272.974   3.3055  746.927   18.045  759.989   25.535  733.898   25.502  275.363   4.6367  270.584   4.7125 4.778320 6.611061 
1 1 1    1   20   13 o  178.683   2.6225  319.767   9.3720  320.763   13.259  318.773   13.249  178.962   3.7044  178.405   3.7133 0.5566711 5.245073 
1 1 1    1   20   14 o  106.772   2.2480  114.375   4.7889  122.619   6.7387  105.964   6.8067  110.672   3.0445  102.871   3.3084 7.800842 4.495998 
1 1 1    1   20   15 o  157.680   2.4557  249.076   7.7399  238.446   10.917  259.821   10.975  154.292   3.5377  161.068   3.4070 -6.776474 4.911490 
1 1 1    1   20   16 o   90.546   2.2744   82.094   4.1183   83.692   5.8525   80.527   5.7963   91.419   3.2009   89.673   3.2319 1.746407 4.548735 
1 1 1    1   20   17 o  158.931   2.4540  253.064   7.7985  258.620   11.002  247.452   11.056  160.688   3.4233  157.173   3.5172 3.514664 4.908098 
1 1 1    1   20   18 f  263.874   3.1975  698.554   16.862  730.186   23.855  666.968   23.838  269.863   4.4199  257.885   4.6218 11.97842 6.395078 
1 1 1    1   20   19 f   49.950   2.5663   24.834   2.5503   21.525   3.4694   28.724   3.7617   46.350   3.7425   53.549   3.5124 -7.198902 5.132612 
1 1 1    1   20   20 o   99.590   2.3735   99.351   4.7272   98.058   6.6772  100.649   6.6934   98.940   3.3744  100.240   3.3387 -1.300293 4.746956 
1 1 1    1   20   21 o  158.175   2.5004  250.704   7.9097  247.699   11.187  253.708   11.185  157.225   3.5576  159.125   3.5146 -1.899506 5.000853 
1 1 1    1   20   22 o  135.224   2.4274  183.220   6.5648  183.085   9.2682  183.357   9.3001  135.174   3.4282  135.273   3.4375 -0.9965515E-01 4.854816 
1 1 1    1   20   23 o  166.052   2.5701  276.459   8.5319  285.758   12.069  267.169   12.063  168.850   3.5738  163.253   3.6946 5.596954 5.140264 
1 1 1    1   20   24 o  163.731   2.5727  268.754   8.4225  260.515   11.849  277.169   11.975  161.191   3.6754  166.272   3.6009 -5.081100 5.145391 
1 1 1    1   20   25 f  170.411   2.8777  291.844   9.6325  293.003   12.511  290.157   15.094  170.893   3.6606  169.930   4.4412 0.9631805 5.755360 
1 1 1    1   20   26 o  172.133   3.5612  291.582   10.848  284.165   12.599  312.837   21.329  168.257   3.7440  176.010   6.0590 -7.753189 7.122395 
1 1 1    1   20   27 o  143.585   2.9496  207.294   8.4688  210.754   11.942  203.793   12.012  144.800   4.1235  142.371   4.2186 2.428452 5.899119 
1 1 1    1   20   28 o   69.534   2.5651   48.598   3.5180   48.644   4.6105   48.534   5.4430   69.602   3.3121   69.466   3.9178 0.1355743 5.130174 
1 1 1    1   20   29 f   19.818   4.0062   4.1298   1.7012   4.9972   2.2641   3.0052   2.5780   21.792   5.2494   17.844   6.0532 3.948116 8.012307 
1 1 1    1   20   30 o   55.075   2.8609   30.575   3.1494   29.127   4.3976   32.099   4.5125   53.732   4.0922   56.418   3.9992 -2.685745 5.721815 
1 1 1    1   20   31 o  124.448   2.6265  155.741   6.4530  158.625   9.9971  153.681   8.4490  125.355   3.9875  123.540   3.4195 1.815857 5.252936 
1 1 1    1   20   32 o  115.891   2.3728  135.368   5.4982  131.126   7.7453  139.678   7.8063  114.050   3.3956  117.733   3.3152 -3.682564 4.745595 
1 1 1    1   20   33 o  106.398   2.6660  114.252   5.5310  113.772   7.0701  115.010   8.8795  106.232   3.3276  106.564   4.1663 -0.3321533 5.332065 
1 1 1    1   20   34 o  120.228   2.6504  146.142   6.2103  145.695   7.9348  146.848   9.9774  120.150   3.3020  120.306   4.1467 -0.1566086 5.300780 
1 1 1    1   20   35 o   59.581   2.7587   35.045   3.2016   32.123   4.0247   40.079   5.2833   56.354   3.5709   62.809   4.2059 -6.454723 5.517319 
1 1 1    1   20   36 o   69.298   3.2311   48.939   4.4656   50.426   6.6039   47.687   6.0616   70.222   4.7021   68.373   4.4328 1.849487 6.462177 
1 1 1    1   20   37 o   72.937   4.3588   59.799   5.6795   67.243   6.9575   44.930   9.8326   81.092   4.2899   64.781   7.5891 16.31089 8.717674 
1 1 1    1   20   38 o   75.422   3.6995   57.869   5.4858   52.966   7.0285   65.511   8.7754   71.584   4.9093   79.261   5.5358 -7.677307 7.399064 
1 1 1    1   20   39 o   47.672   5.9861   25.116   5.3055   26.795   9.0359   24.233   6.5542   47.802   9.7889   47.543   6.8930 0.2593689 11.97227 
1 1 1    1   20   40 o   29.918   6.7151   6.1597   3.9855   20.425   9.1420   2.8123   4.4285   40.428   11.011   19.408   7.6896 21.02045 13.43026 
1 1 1    1   20   41 f   22.177   5.8669   4.8515   3.8087  -4.2054   8.0589   7.4562   4.3218   18.882   8.7894   25.472   7.7734 -6.589787 11.73372 
1 1 1    1   20   42 f   23.971   6.8321   2.6348   5.7336   11.372   8.1623  -5.8762   8.0559   29.993   10.722   17.948   8.4709 12.04484 13.66417 
1 1 1    1   20   43 o   20.622   6.2742   2.1246   4.4800   2.7901   7.6603   1.7787   5.5230   22.068   9.5215   19.175   8.1733 2.892899 12.54840 
1 1 1    1   20   44 o   24.874   5.8273   7.3453   3.5615   4.2432   5.2783   9.9382   4.8257   21.190   8.3953   28.558   8.0840 -7.367670 11.65470 
1 1 1    1   20   45 o   27.200   6.1549   9.4468   3.7893   9.9422   5.3287   8.9401   5.3894   27.888   8.6564   26.512   8.7521 1.376692 12.30982 
1 1 1    1   20   46 o   16.675   5.0793   0.8687   3.0557  -0.4334   4.0035   2.6858   4.7296   14.751   6.5969   18.598   7.7251 -3.846969 10.15855 
1 1 1    1   20   47 f   43.999   4.7479   22.448   4.1643   20.985   5.6173   24.233   6.2049   42.517   6.6060   45.481   6.8214 -2.963966 9.495837 
1 1 1    1   20   48 o   24.078   5.9403   7.1587   3.5459   4.3149   4.5197   11.711   5.7185   19.608   7.7686   28.548   8.9887 -8.940767 11.88051 
1 1 1    1   20   49 o   30.396   5.9380   12.953   3.7847   14.419   5.0266   11.034   5.7510   33.268   7.7007   27.525   9.0409 5.743723 11.87599 
1 1 1    1   20   50 o   18.736   5.9514   2.6458   4.4130   1.3973   8.3467   3.1302   5.1990   19.156   8.9278   18.316   7.8723 0.8407135 11.90282 
1 1 1    1   20   51 o   28.068   6.5481   13.225   4.4326   10.524   6.6206   15.419   5.9675   24.706   9.4951   31.431   9.0195 -6.724327 13.09616 
1 1 1    1   21    0 o  319.447   3.6567  1022.50   33.020  1022.50   33.020  1022.50   33.020  319.447   5.1713  319.447   5.1713 -0.000000 0.000000 
1 1 1    1   21    1 o  250.556   2.7060  628.674   13.558  614.113   19.152  643.300   19.194  247.644   3.8669  253.468   3.7864 -5.823776 5.411993 
1 1 1    1   21    2 o   90.765   2.1276   82.448   3.8621   81.470   5.4420   83.441   5.4819   90.223   3.0159   91.308   3.0019 -1.085114 4.255214 
1 1 1    1   21    3 o  221.803   2.5347  492.599   11.243  485.082   15.903  500.110   15.897  220.109   3.6126  223.497   3.5564 -3.387817 5.069416 
1 1 1    1   21    4 o  201.589   2.6006  407.473   10.373  403.066   15.829  410.790   13.732  200.612   3.9452  202.565   3.3895 -1.953766 5.201256 
1 1 1    1   21    5 o  187.896   2.9852  354.578   10.998  349.078   17.287  358.318   14.255  186.634   4.6312  189.157   3.7680 -2.522903 5.970464 
1 1 1    1   21    6 o  134.234   4.1249  180.402   11.061  192.061   16.075  169.919   15.243  138.345   5.8098  130.122   5.8571 8.222366 8.249830 
1 1 1    1   21    7 o  115.677   2.8783  134.106   6.6543  135.991   9.2788  132.111   9.5483  116.519   3.9817  114.836   4.1574 1.683052 5.756503 
1 1 1    1   21    8 o   61.605   2.8061   36.067   3.3011   31.980   4.0167   44.572   5.7941   56.513   3.5538   66.696   4.3437 -10.18331 5.612237 
1 1 1    1   21    9 o   45.520   2.9904   20.690   2.6787   21.147   4.2012   20.377   3.4771   45.935   4.5730   45.106   3.8544 0.8288002 5.980699 
1 1 1    1   21   10 o   25.941   3.8503   6.9439   1.9738   8.7573   2.8061   5.1678   2.7770   29.557   4.7469   22.324   6.0635 7.232630 7.700580 
1 1 1    1   21   11 o   75.838   2.3212   57.531   3.5186   60.352   5.0554   54.879   4.9004   77.641   3.2556   74.035   3.3095 3.605644 4.642392 
1 1 1    1   21   12 o  131.009   2.3790  171.867   6.2334  172.088   8.8056  171.645   8.8253  131.094   3.3585  130.925   3.3704 0.1691742 4.758035 
1 1 1    1   21   13 f  180.035   2.6475  324.707   9.5328  324.715   13.463  324.699   13.500  180.037   3.7389  180.032   3.7494 0.5264282E-02 5.295008 
1 1 1    1   21   14 o  123.805   2.3385  153.548   5.7861  160.890   8.2070  146.291   8.1589  126.752   3.2374  120.858   3.3754 5.894585 4.676995 
1 1 1    1   21   15 o  220.014   2.8990  485.219   12.753  470.532   17.991  500.051   18.079  216.661   4.1519  223.367   4.0470 -6.705856 5.798008 
1 1 1    1   21   16 o  112.316   2.3000  126.339   5.1660  128.399   7.3023  124.276   7.3095  113.233   3.2245  111.398   3.2808 1.835693 4.600081 
1 1 1    1   21   17 o  170.171   2.5757  290.260   8.7606  301.381   12.362  279.040   12.417  173.454   3.5635  166.888   3.7201 6.565750 5.151471 
1 1 1    1   21   18 o  341.986   3.8616  1174.73   26.404  1139.91   37.311  1209.66   37.371  336.888   5.5377  347.084   5.3835 -10.19565 7.723212 
1 1 1    1   21   19 o  100.312   2.3597  100.767   4.7334   98.723   6.6294  102.892   6.7605   99.274   3.3389  101.349   3.3353 -2.074455 4.719381 
1 1 1    1   21   20 o  186.864   2.6818  349.994   10.023  349.644   14.147  350.347   14.201  186.771   3.7873  186.957   3.7979 -0.1864014 5.363585 
1 1 1    1   21   21 o  264.326   3.2434  701.221   17.146  704.952   24.238  697.483   24.258  265.033   4.5726  263.619   4.6010 1.413696 6.486739 
1 1 1    1   21   22 o  117.286   2.3961  137.818   5.6200  134.894   7.8912  140.827   8.0056  116.023   3.4007  118.549   3.3765 -2.526115 4.792264 
1 1 1    1   21   23 o  295.801   3.5005  879.290   20.709  885.674   29.282  872.902   29.292  296.881   4.9316  294.721   4.9694 2.159363 7.001094 
1 1 1    1   21   24 o   46.811   2.7852   22.032   2.5988   19.854   3.6596   24.248   3.6911   44.465   4.1151   49.157   3.7544 -4.691757 5.570434 
1 1 1    1   21   25 o   71.171   2.4010   50.810   3.4177   50.924   4.8387   50.696   4.8280   71.251   3.3956   71.092   3.3956 0.1597672 4.802094 
1 1 1    1   21   26 o  133.930   2.4371  180.032   6.5274  181.773   9.2020  178.268   9.2607  134.586   3.4186  133.274   3.4743 1.311646 4.874183 
1 1 1    1   21   27 o   86.110   2.5527   74.868   4.3177   76.510   5.6356   72.534   6.7183   87.301   3.2277   84.920   3.9557 2.381409 5.105426 
1 1 1    1   21   28 o  145.434   2.9618  213.150   8.6119  218.985   12.154  207.267   12.204  147.451   4.1213  143.418   4.2548 4.033188 5.923563 
1 1 1    1   21   29 o   85.339   2.5438   73.389   4.2956   72.807   6.5564   73.827   5.6859   85.000   3.8567   85.678   3.3182 -0.6780701 5.087684 
1 1 1    1   21   30 o   65.537   2.5932   43.615   3.3488   45.425   4.4295   41.202   5.1163   67.185   3.2965   63.890   4.0040 3.295013 5.186426 
1 1 1    1   21   31 o   83.552   2.6888   69.778   4.3596   67.633   5.4953   73.422   7.1613   81.927   3.3538   85.177   4.2038 -3.250221 5.377686 
1 1 1    1   21   32 o   21.401   4.3859   5.1264   1.9791   6.0540   2.3201   2.6477   3.7926   23.952   5.0057   18.849   7.2032 5.102959 8.771721 
1 1 1    1   21   33 o   76.471   2.6909   58.738   3.9736   57.510   4.9832   60.881   6.5845   75.495   3.3004   77.447   4.2510 -1.952576 5.381749 
1 1 1    1   21   34 o   86.565   2.6670   75.208   4.4630   73.333   5.6009   78.469   7.3869   85.230   3.2858   87.900   4.2019 -2.670723 5.334019 
1 1 1    1   21   35 o   47.171   3.5900   22.854   3.3722   20.352   4.7479   25.400   4.7905   44.501   5.3346   49.841   4.8058 -5.340282 7.180077 
1 1 1    1   21   36 o   66.938   3.1738   45.770   4.2334   47.192   6.2988   44.598   5.7172   67.828   4.6432   66.047   4.3282 1.781708 6.347588 
1 1 1    1   21   37 o   15.177   4.6156  -0.5930   2.5428   1.8254   4.0358  -2.1852   3.2745   17.910   7.2472   12.443   5.7177 5.466169 9.231144 
1 1 1    1   21   38 o   46.528   5.5927   23.432   4.2550   24.749   8.8662   23.038   4.8500   45.942   9.9309   47.115   5.1471 -1.172684 11.18548 
1 1 1    1   21   39 o   38.019   6.1944   15.080   4.0716   20.861   8.4589   13.337   4.6450   41.407   10.255   34.632   6.9511 6.774662 12.38871 
1 1 1    1   21   40 o   37.056   5.9833   12.273   3.8643   26.163   8.3101   8.4406   4.3649   47.010   9.1656   27.102   7.6937 19.90823 11.96663 
1 1 1    1   21   41 o   56.570   5.4218   35.383   5.8143   38.768   10.073   33.692   7.1202   57.569   8.7488   55.570   6.4065 1.998180 10.84367 
1 1 1    1   21   42 o   51.522   6.4579   32.647   6.1851   28.824   9.9852   35.027   7.8786   47.013   10.835   56.031   7.0305 -9.017918 12.91576 
1 1 1    1   21   43 o   33.339   5.8613   13.121   3.9703   18.811   6.0948   8.9261   5.2329   39.715   7.9540   26.963   8.6111 12.75179 11.72251 
1 1 1    1   21   44 o   27.189   6.3204   9.4087   4.0067   8.3570   5.9627   10.275   5.4101   25.887   9.1728   28.492   8.6978 -2.604675 12.64086 
1 1 1    1   21   45 o   28.306   6.1696   10.440   3.8381   10.821   5.3572   10.039   5.5014   28.894   8.6222   27.717   8.8269 1.177313 12.33926 
1 1 1    1   21   46 o   51.464   4.4280   30.129   4.5498   28.011   6.3705   32.334   6.5002   49.436   6.4432   53.493   6.0757 -4.057308 8.856031 
1 1 1    1   21   47 o   22.231   5.5127   4.8139   3.3750   0.3332   4.4153   11.111   5.2345   15.790   7.0022   28.671   8.5163 -12.88131 11.02539 
1 1 1    1   21   48 o   16.596   5.1751   0.9745   3.3659   1.7606   4.7466   0.1794   4.7738   17.226   7.4645   15.965   7.1700 1.261531 10.35026 
1 1 1    1   21   49 o   51.696   4.3119   32.177   4.3913   37.299   6.1842   26.967   6.2366   56.735   5.4500   46.658   6.6834 10.07727 8.623839 
1 1 1    1   21   50 o   43.080   5.2779   24.094   4.3568   30.563   6.3589   18.369   5.9814   50.096   6.3467   36.064   8.4348 14.03253 10.55582 
1 1 1    1   22    0 o  215.312   2.8698  464.486   17.463  464.486   17.463  464.486   17.463  215.312   4.0586  215.312   4.0586 -0.000000 0.000000 
1 1 1    1   22    1 o  377.976   3.8861  1434.52   29.060  1424.03   44.393  1442.38   38.442  376.677   5.8927  379.276   5.0678 -2.598267 7.772160 
1 1 1    1   22    2 o  360.372   3.9961  1303.05   28.801  1297.70   40.726  1308.39   40.737  359.630   5.6622  361.113   5.6404 -1.482910 7.992154 
1 1 1    1   22    3 o  234.063   3.3585  547.096   15.408  559.397   24.473  539.018   19.831  236.182   5.1810  231.945   4.2750 4.237442 6.717025 
1 1 1    1   22    4 o  179.289   2.6691  321.917   9.5708  319.627   13.488  324.240   13.583  178.647   3.7750  179.931   3.7744 -1.284653 5.338273 
1 1 1    1   22    5 o  237.679   3.3798  563.084   15.776  582.827   24.974  549.975   20.350  241.076   5.1797  234.281   4.3430 6.794296 6.759536 
1 1 1    1   22    6 o  113.928   2.6665  131.220   5.9493  136.598   7.7594  123.549   9.2670  116.806   3.3215  111.050   4.1724 5.756691 5.333059 
1 1 1    1   22    7 o  238.406   3.3857  567.898   15.821  560.483   20.371  579.168   25.113  236.508   4.3066  240.304   5.2253 -3.796295 6.771312 
1 1 1    1   22    8 o  227.011   3.5684  516.963   16.174  478.686   22.708  556.372   23.042  218.461   5.1974  235.562   4.8908 -17.10107 7.136729 
1 1 1    1   22    9 o  179.505   3.2141  323.003   11.539  321.563   16.362  324.428   16.275  179.105   4.5677  179.905   4.5231 -0.8001556 6.428245 
1 1 1    1   22   10 o   38.864   2.9360   15.105   2.2733   13.344   3.1416   17.041   3.2937   36.488   4.3050   41.240   3.9933 -4.752258 5.871937 
1 1 1    1   22   11 o  197.054   2.7252  389.069   10.739  383.215   15.182  394.933   15.194  195.568   3.8814  198.540   3.8263 -2.972809 5.450329 
1 1 1    1   22   12 o  266.791   3.2464  713.823   17.322  706.184   24.483  721.480   24.510  265.358   4.6131  268.224   4.5690 -2.865814 6.492780 
1 1 1    1   22   13 o  185.797   2.6716  345.902   9.9267  349.961   14.024  341.825   14.053  186.892   3.7519  184.702   3.8042 2.190292 5.343113 
1 1 1    1   22   14 o   42.548   2.7449   18.311   2.3122   15.678   3.3229   20.782   3.2194   39.548   4.2010   45.548   3.5340 -5.999958 5.489769 
1 1 1    1   22   15 o  274.942   3.3292  758.206   18.306  766.668   25.917  749.781   25.861  276.477   4.6870  273.408   4.7294 3.069366 6.658497 
1 1 1    1   22   16 f  208.773   2.8531  436.973   11.907  452.797   16.850  421.188   16.829  212.558   3.9636  204.988   4.1050 7.569763 5.706239 
1 1 1    1   22   17 o  169.487   2.6298  287.853   8.9004  267.002   12.474  309.474   12.703  163.225   3.8212  175.748   3.6140 -12.52344 5.259514 
1 1 1    1   22   18 o  195.218   2.7567  382.010   10.763  380.659   15.188  383.374   15.254  194.871   3.8969  195.564   3.9001 -0.6933441 5.513330 
1 1 1    1   22   19 o   91.514   2.3620   83.897   4.3228   83.560   6.0677   84.244   6.1599   91.328   3.3219   91.699   3.3588 -0.3710403 4.724039 
1 1 1    1   22   20 o  157.853   2.5825  249.764   8.1527  250.584   11.490  248.934   11.569  158.115   3.6336  157.590   3.6707 0.5251923 5.164962 
1 1 1    1   22   21 o  281.399   3.8459  794.388   21.236  805.083   33.538  787.231   27.436  282.834   5.9290  279.964   4.9000 2.870453 7.691705 
1 1 1    1   22   22 o   78.695   2.4858   62.114   3.9104   63.156   5.4753   61.029   5.5868   79.372   3.4491   78.017   3.5805 1.355019 4.971542 
1 1 1    1   22   23 o  107.441   2.3783  115.761   5.1101  115.545   7.1762  115.984   7.2785  107.341   3.3427  107.541   3.3840 -0.1999283 4.756597 
1 1 1    1   22   24 o   66.823   2.4935   44.887   3.3260   47.352   4.6578   42.323   4.7510   68.706   3.3897   64.939   3.6581 3.767235 4.987096 
1 1 1    1   22   25 o   99.085   2.6103   99.253   5.0623  102.021   6.5706   95.209   7.9407  100.842   3.2579   97.329   4.0793 3.513802 5.220602 
1 1 1    1   22   26 o  194.965   3.2968  383.200   12.855  384.732   18.168  381.663   18.192  195.359   4.6498  194.570   4.6749 0.7892456 6.593551 
1 1 1    1   22   27 o   64.076   2.8544   41.546   3.6328   46.911   5.1222   36.116   5.1530   68.289   3.7504   59.863   4.3040 8.425781 5.708738 
1 1 1    1   22   28 o  130.740   3.0367  173.515   7.8936  185.961   10.868  159.617   11.484  135.811   4.0011  125.669   4.5692 10.14245 6.073438 
1 1 1    1   22   29 o   99.916   2.7216  101.775   5.2349  104.934   6.6247   96.522   8.5420  102.126   3.2434   97.705   4.3713 4.420876 5.443157 
1 1 1    1   22   30 o   35.074   4.5908   11.892   2.6517   11.105   2.9876   14.817   5.7561   33.101   4.5129   37.048   7.9959 -3.947411 9.181585 
1 1 1    1   22   31 o  112.950   3.4672  126.746   6.5673  124.250   7.4443  135.508   13.947  111.016   3.3528  114.884   6.0700 -3.867935 6.934446 
1 1 1    1   22   32 o   92.209   2.7069   86.281   4.8286   87.032   6.1157   85.039   7.8681   92.884   3.2921   91.534   4.2979 1.349648 5.413885 
1 1 1    1   22   33 o   42.858   3.6195   19.393   2.9723   21.496   3.8381   16.241   4.6980   46.017   4.1704   39.699   5.9170 6.317688 7.238991 
1 1 1    1   22   34 o   61.649   3.2629   38.831   4.0145   36.051   5.6876   41.592   5.6672   59.400   4.7875   63.898   4.4345 -4.497841 6.525756 
1 1 1    1   22   35 o  121.318   2.4238  149.165   5.8790  154.193   8.3414  144.202   8.2873  123.372   3.3806  119.265   3.4743 4.107140 4.847623 
1 1 1    1   22   36 o   16.763   5.0501   0.6827   1.9891   0.4627   2.1130   2.3941   5.8946   12.421   5.1616   21.105   8.6818 -8.684907 10.10023 
1 1 1    1   22   37 o   37.587   5.7623   14.595   2.9376   17.309   8.5050   14.228   3.1302   37.917   10.732   37.256   4.2009 0.6606941 11.52464 
1 1 1    1   22   38 o   65.455   4.3240   42.796   4.2291   49.766   10.555   41.462   4.6158   67.205   7.8526   63.704   3.6228 3.500401 8.648054 
1 1 1    1   22   39 o   57.363   5.0204   36.182   5.0331   34.953   9.6798   36.637   5.8923   55.486   8.7227   59.240   4.9733 -3.753399 10.04084 
1 1 1    1   22   40 o   24.221   6.6128   5.5936   4.0730   6.9709   8.2272   5.1464   4.6878   26.195   10.449   22.247   8.1081 3.947508 13.22561 
1 1 1    1   22   42 o   21.817   5.3590   4.0748   3.3272   9.5393   4.7875  -1.0305   4.6274   28.031   8.0901   15.602   7.0305 12.42850 10.71809 
1 1 1    1   22   43 o   47.002   4.4293   24.627   4.1197   21.109   5.8667   28.050   5.7863   43.275   6.7784   50.728   5.7033 -7.453121 8.858578 
1 1 1    1   22   44 o   48.041   4.4574   26.107   4.2526   23.369   6.0895   28.714   5.9414   45.185   6.7384   50.896   5.8367 -5.711239 8.914772 
1 1 1    1   22   45 o   17.951   5.2874   2.2482   3.1924   0.7009   4.7456   3.5271   4.3145   16.787   7.3684   19.116   7.5849 -2.328875 10.57474 
1 1 1    1   22   46 o   34.094   5.7931   14.982   3.9419   12.079   5.4906   18.071   5.6629   30.077   8.6583   38.112   7.6989 -8.034819 11.58616 
1 1 1    1   22   47 o   13.796   4.5401  -2.2287   3.0443  -3.9682   4.1445  -0.1905   4.4864   12.311   5.9000   15.281   6.9020 -2.969239 9.080100 
1 1 1    1   22   48 o   16.232   4.9805  -0.1567   3.2589   4.5994   4.6881  -4.6042   4.5335   19.870   7.8995   12.593   6.0678 7.277286 9.960979 
1 1 1    1   22   49 o   24.544   5.8917   9.5764   4.3753  -2.1069   8.7621   13.457   5.0499   17.965   8.6020   31.123   8.0532 -13.15804 11.78345 
1 1 1    1   22   50 o   19.524   5.3802   4.0655   3.4266  -0.7973   4.8511   8.9077   4.8408   14.773   6.8544   24.276   8.2947 -9.503036 10.76030 
1 1 1    1   23    0 o   37.368   6.2978   16.168   5.7717   16.168   5.7717   16.168   5.7717   37.368   8.9064   37.368   8.9064 -0.000000 0.000000 
1 1 1    1   23    1 f   81.110   3.3539   66.382   5.4037   58.937   7.7703   73.355   7.5197   76.662   5.0679   85.557   4.3946 -8.894531 6.707893 
1 1 1    1   23    2 o  140.321   2.7120  198.266   7.1404  200.282   8.7269  194.181   12.420  141.447   3.0849  139.196   4.4613 2.250900 5.423947 
1 1 1    1   23    3 o   92.956   3.4219   88.065   5.2391   89.192   5.9388   84.108   11.125   94.389   3.1459   91.522   6.0779 2.867371 6.843805 
1 1 1    1   23    4 o  121.103   3.0475  147.023   7.3782  142.608   10.460  151.396   10.409  119.288   4.3843  122.918   4.2341 -3.629715 6.095060 
1 1 1    1   23    5 o  177.012   4.1228  320.625   13.613  332.256   16.670  297.342   23.586  182.057   4.5783  171.966   6.8578 10.09084 8.245649 
1 1 1    1   23    6 o  216.376   3.2781  471.751   13.857  480.833   17.878  458.087   21.931  219.060   4.0807  213.692   5.1314 5.368011 6.556139 
1 1 1    1   23    7 o  205.969   3.4655  425.607   14.272  432.929   20.085  418.139   20.284  207.767   4.8334  204.171   4.9674 3.596283 6.930925 
1 1 1    1   23    8 o  309.680   3.9050  982.916   22.583  904.969   38.964  1022.34   27.712  300.008   6.4939  319.351   4.3387 -19.34354 7.809928 
1 1 1    1   23    9 o  268.471   3.0409  724.303   16.153  710.226   24.590  734.986   21.422  266.119   4.6201  270.822   3.9551 -4.702515 6.081785 
1 1 1    1   23   10 f  187.843   2.6938  353.609   10.117  341.773   14.281  365.532   14.333  184.682   3.8664  191.005   3.7521 -6.322784 5.387692 
1 1 1    1   23   11 o  107.691   2.3767  116.149   5.1183  113.605   7.2134  118.727   7.2635  106.502   3.3865  108.879   3.3356 -2.376923 4.753387 
1 1 1    1   23   12 o  140.071   2.4615  196.557   6.8944  193.543   9.7907  199.522   9.7101  139.003   3.5218  141.139   3.4399 -2.136276 4.922979 
1 1 1    1   23   13 o  102.568   2.3683  105.356   4.8578  103.520   6.8461  107.218   6.8942  101.667   3.3669  103.469   3.3315 -1.801842 4.736591 
1 1 1    1   23   14 o  173.053   2.6427  300.114   9.1427  310.513   12.946  289.768   12.913  176.049   3.6769  170.056   3.7967 5.992935 5.285357 
1 1 1    1   23   15 o  141.488   2.4905  200.496   7.0424  190.204   9.8690  211.174   10.052  137.786   3.5813  145.191   3.4618 -7.405777 4.980922 
1 1 1    1   23   16 o  227.211   3.3503  516.383   14.943  509.509   19.302  526.667   23.608  225.402   4.2816  229.020   5.1542 -3.617889 6.700586 
1 1 1    1   23   17 o  134.255   2.4354  180.644   6.5371  184.990   9.2145  176.241   9.2755  135.885   3.3905  132.625   3.4969 3.259979 4.870730 
1 1 1    1   23   18 o  117.135   2.4230  137.498   5.6750  141.088   8.0325  133.920   8.0187  118.665   3.3845  115.606   3.4681 3.059143 4.845944 
1 1 1    1   23   19 o  154.983   2.5601  240.773   7.9348  244.811   11.228  236.744   11.215  156.285   3.5921  153.682   3.6488 2.602371 5.120284 
1 1 1    1   23   20 o  143.003   2.5165  205.053   7.1932  213.370   10.182  196.767   10.163  145.905   3.4894  140.101   3.6270 5.804245 5.033033 
1 1 1    1   23   21 o   54.881   3.2766   30.848   3.4116   32.252   4.2589   28.334   5.6991   56.702   3.7555   53.060   5.3704 3.642006 6.553285 
1 1 1    1   23   22 o  106.180   2.4211  113.030   5.1397  111.150   7.1593  115.030   7.3832  105.271   3.4004  107.089   3.4472 -1.817276 4.842114 
1 1 1    1   23   23 o   36.231   3.5035   13.228   2.5252   13.342   3.4092   13.088   3.7589   36.418   4.6805   36.044   5.2144 0.3748016 7.006919 
1 1 1    1   23   24 o   29.705   5.1218   7.3483   2.7574   5.0491   3.1625   14.636   5.6305   22.188   6.6256   37.223   7.8123 -15.03490 10.24353 
1 1 1    1   23   25 o  144.115   3.6528  207.213   9.8270  202.739   11.867  216.978   17.531  141.918   4.1808  146.312   5.9911 -4.393845 7.305652 
1 1 1    1   23   26 o   95.049   3.0486   92.215   5.7145  100.663   7.7113   81.924   8.5109  100.014   3.8551   90.084   4.7239 9.930168 6.097271 
1 1 1    1   23   27 o   65.148   2.8916   42.571   3.5706   42.070   4.3859   43.554   6.1487   64.671   3.3910   65.626   4.6846 -0.9552917 5.783112 
1 1 1    1   23   28 o   17.081   4.5865   2.1540   2.2048   3.3386   2.6365  -0.6014   4.0210   18.489   6.1214   15.673   6.8316 2.816673 9.172933 
1 1 1    1   23   29 o   36.280   3.5661   12.348   2.4420   10.488   2.9238   16.640   4.4407   32.167   4.5447   40.394   5.4968 -8.226650 7.132192 
1 1 1    1   23   30 o   73.258   2.7958   53.793   3.9563   52.463   4.9594   56.123   6.5609   72.123   3.4382   74.393   4.4096 -2.269867 5.591601 
1 1 1    1   23   31 o   77.256   3.3703   60.225   5.2075   60.225   5.2075  ?   ?    77.256   3.3703  ?   ?       ?      ? 
1 1 1    1   23   32 o   38.395   2.8997   15.013   2.2170   16.342   3.1043   13.629   3.1674   40.166   3.8643   36.623   4.3243 3.543049 5.799337 
1 1 1    1   23   33 o   70.892   2.3846   50.755   3.3788   48.253   4.7168   53.392   4.8425   69.090   3.4135   72.694   3.3307 -3.604553 4.769287 
1 1 1    1   23   34 o   34.899   4.2627   13.983   2.6357   9.8656   4.4691   16.179   3.2638   29.938   7.4780   39.860   4.0941 -9.922083 8.525354 
1 1 1    1   23   35 f  107.203   2.9557  117.378   6.3361  114.800   8.8706  120.062   9.0533  105.999   4.1843  108.406   4.1756 -2.406731 5.911351 
1 1 1    1   23   36 o   30.283   4.4404   9.6605   2.5324   8.5968   3.1802   11.504   4.1865   28.177   5.8396   32.389   6.6909 -4.211592 8.880856 
1 1 1    1   23   37 o   22.166   4.2914   5.4849   1.9786   4.2306   3.0952   6.3516   2.5729   20.131   6.6326   24.202   5.4472 -4.070782 8.582772 
1 1 1    1   23   38 o   69.439   4.0321   47.041   4.2945   57.297   10.505   44.983   4.7057   72.518   7.2430   66.361   3.5455 6.156532 8.064175 
1 1 1    1   23   39 o   22.329   6.0605   4.5694   3.0738   4.2787   7.9270   4.6209   3.3347   23.940   9.9761   20.718   6.8844 3.222080 12.12096 
1 1 1    1   23   40 o   44.725   4.5819   21.153   4.0259   27.188   6.4017   17.205   5.1780   49.854   6.4205   39.596   6.5386 10.25788 9.163811 
1 1 1    1   23   41 o   54.198   4.5904   32.717   4.8126   31.241   7.7071   33.660   6.1615   52.464   7.3451   55.932   5.5080 -3.468483 9.180863 
1 1 1    1   23   42 o   66.072   5.3969   49.014   6.0314   47.775   6.9051   52.999   12.388   66.773   5.1706   65.371   9.4749 1.401604 10.79390 
1 1 1    1   23   43 o   55.673   4.0406   34.210   4.4336   40.850   6.3275   27.805   6.2141   61.482   5.1458   49.865   6.2310 11.61777 8.081103 
1 1 1    1   23   44 o   28.287   7.2706   10.663   4.7433   10.296   5.2829   12.189   10.773   28.112   8.5976   28.463   11.727 -0.3507614 14.54120 
1 1 1    1   23   45 o   54.265   7.1544   36.580   5.8975   34.375   6.5245   46.423   13.787   55.300   5.8992   53.231   13.036 2.069138 14.30888 
1 1 1    1   23   46 o   31.306   5.8632   13.076   3.7662   10.932   5.2218   15.400   5.4373   28.275   8.5279   34.338   8.0489 -6.063446 11.72644 
1 1 1    1   23   47 o   35.976   5.3626   16.471   3.8249   20.957   5.5223   12.334   5.3028   41.951   6.5818   30.002   8.4682 11.94851 10.72527 
1 1 1    1   23   48 o   17.455   5.2575   2.3791   3.3371  -0.0105   4.8289   4.5635   4.6170   15.513   7.0608   19.397   7.7916 -3.883729 10.51496 
1 1 1    1   23   49 o   19.588   5.3423   3.8979   3.5079  -2.2502   5.3072   8.6680   4.6746   14.666   6.9081   24.511   8.1511 -9.845598 10.68467 
1 1 1    1   24    0 o   49.733   3.3160   25.422   4.5874   25.422   4.5874   25.422   4.5874   49.733   4.6895   49.733   4.6895 -0.000000 0.000000 
1 1 1    1   24    1 o  248.002   3.8129  617.366   18.912  613.685   26.806  621.014   26.684  247.261   5.4206  248.743   5.3638 -1.481918 7.625875 
1 1 1    1   24    2 o  132.217   2.8241  174.803   7.3315  177.107   11.557  173.252   9.4841  132.919   4.3474  131.515   3.6057 1.404602 5.648106 
1 1 1    1   24    3 o  168.852   2.9804  284.979   9.8415  289.521   15.713  282.046   12.625  169.916   4.6237  167.787   3.7621 2.128723 5.960884 
1 1 1    1   24    4 o   86.003   3.1953   74.153   5.4919   70.230   7.7027   78.209   7.8323   83.686   4.6022   88.321   4.4340 -4.635223 6.390656 
1 1 1    1   24    5 o  124.328   3.0505  154.961   7.5852  155.511   10.747  154.415   10.707  124.548   4.3144  124.108   4.3137 0.4396515 6.100982 
1 1 1    1   24    6 o  121.578   2.8929  150.656   6.8214  159.726   8.8004  137.003   10.797  126.278   3.4845  116.878   4.6188 9.400345 5.785750 
1 1 1    1   24    7 o  100.834   2.7173  100.872   5.4055  107.813   8.4790   96.120   7.0160  103.714   4.0877   97.954   3.5813 5.759552 5.434594 
1 1 1    1   24    8 o  211.363   2.8982  447.772   12.251  448.132   17.302  447.409   17.350  211.449   4.0913  211.277   4.1060 0.1724548 5.796377 
1 1 1    1   24    9 o  175.410   2.6763  308.151   9.3864  298.740   13.132  317.979   13.421  172.671   3.8027  178.148   3.7668 -5.476456 5.352514 
1 1 1    1   24   10 o  121.031   2.7670  147.972   6.5396  152.627   8.4595  141.058   10.309  123.445   3.4265  118.617   4.3456 4.827888 5.533936 
1 1 1    1   24   11 f  185.820   3.1061  351.453   11.213  370.963   14.485  322.274   17.715  192.419   3.7639  179.222   4.9421 13.19626 6.212174 
1 1 1    1   24   12 o  165.926   2.9547  276.687   9.5739  279.299   12.310  272.689   15.231  166.964   3.6864  164.887   4.6186 2.076523 5.909405 
1 1 1    1   24   13 f   83.867   2.7496   70.625   4.4618   71.022   5.6455   69.966   7.2826   84.205   3.3522   83.529   4.3593 0.6758804 5.499194 
1 1 1    1   24   14 f  186.684   3.1223  353.173   11.349  366.597   14.634  332.919   17.976  191.250   3.8259  182.117   4.9353 9.133194 6.244553 
1 1 1    1   24   15 o   45.002   3.6685   19.978   3.1302   19.246   3.8241   21.465   5.4491   43.804   4.3651   46.201   5.8972 -2.397289 7.336968 
1 1 1    1   24   16 o  151.552   2.8692  229.971   8.4525  228.861   10.743  231.775   13.694  151.122   3.5545  151.983   4.5050 -0.8617859 5.738454 
1 1 1    1   24   17 o  182.349   3.0964  336.247   10.955  344.919   13.995  322.530   17.602  185.488   3.7725  179.211   4.9110 6.276611 6.192723 
1 1 1    1   24   18 o  136.929   3.8663  196.123   8.7618  202.585   10.007  174.908   18.134  142.172   3.5195  131.686   6.8852 10.48627 7.732596 
1 1 1    1   24   19 o  227.847   3.4199  526.645   15.151  544.741   19.472  498.883   24.118  232.990   4.1787  222.704   5.4148 10.28606 6.839742 
1 1 1    1   24   20 o   70.042   3.0348   49.515   3.9834   49.969   4.8621   48.588   6.9469   70.588   3.4440   69.497   4.9980 1.091309 6.069692 
1 1 1    1   24   21 o  128.651   2.8293  167.754   7.0453  172.692   8.9779  159.838   11.366  131.211   3.4212  126.092   4.5072 5.119446 5.658563 
1 1 1    1   24   22 o  113.869   3.5122  125.446   7.4379  117.407   8.8732  144.444   13.640  108.099   4.1042  119.639   5.7006 -11.54062 7.024345 
1 1 1    1   24   23 o   88.673   3.7231   80.782   5.9507   82.778   7.0794   75.975   10.985   90.755   3.9003   86.592   6.3430 4.163689 7.446166 
1 1 1    1   24   24 o  131.808   3.0189  174.980   7.9428  175.301   10.902  174.617   11.595  131.967   4.1307  131.650   4.4038 0.3167419 6.037901 
1 1 1    1   24   25 o  105.506   2.6330  110.320   5.4014  105.225   6.8082  118.974   8.8730  102.332   3.3265  108.680   4.0822 -6.347801 5.265935 
1 1 1    1   24   26 o   39.847   4.0735   16.715   3.0080   17.631   3.7877   15.150   4.9496   41.766   4.5345   37.929   6.7685 3.837261 8.146982 
1 1 1    1   24   27 o  114.578   2.7220  132.449   6.0591  132.559   7.7074  132.271   9.8034  114.758   3.3581  114.399   4.2847 0.3591080 5.443901 
1 1 1    1   24   28 o   15.124   4.0066   1.7413   1.6458   1.3380   2.3049   2.1609   2.3509   14.356   5.5846   15.892   5.7467 -1.536202 8.013277 
1 1 1    1   24   29 o   42.180   3.0364   18.151   2.5410   16.778   3.7455   19.323   3.4586   40.649   4.6071   43.710   3.9563 -3.061348 6.072701 
1 1 1    1   24   30 o   40.339   2.9087   16.467   2.3420   15.076   3.2516   17.966   3.3761   38.557   4.2166   42.120   4.0077 -3.563145 5.817381 
1 1 1    1   24   31 o   29.836   3.6439   9.3430   2.0776   9.7666   2.7178   8.7475   3.2224   30.996   4.3842   28.676   5.8215 2.320009 7.287725 
1 1 1    1   24   32 o   53.721   2.8768   29.383   3.0436   28.818   4.7090   29.788   3.9886   53.202   4.4256   54.240   3.6768 -1.038277 5.753657 
1 1 1    1   24   33 o   15.750   4.9490  -0.5193   2.0607   1.4191   5.9528  -0.7832   2.1965   20.467   8.5933   11.033   4.9116 9.433120 9.897964 
1 1 1    1   24   34 o   23.846   4.0886   6.2654   1.9724   4.2677   2.8774   8.0361   2.7090   20.191   6.3790   27.502   5.1162 -7.310352 8.177248 
1 1 1    1   24   35 o   23.323   5.2538   6.2659   2.6635   7.3202   2.9425   1.4831   6.2671   25.974   5.8108   20.672   8.7548 5.302528 10.50765 
1 1 1    1   24   36 o   53.572   2.8763   29.686   3.0403   27.347   4.5774   31.532   4.0670   51.542   4.4404   55.602   3.6573 -4.059128 5.752624 
1 1 1    1   24   37 o   46.903   3.2851   23.206   3.0072   17.874   4.3076   28.274   4.2002   41.339   5.2101   52.467   4.0027 -11.12786 6.570117 
1 1 1    1   24   38 o   56.341   2.9091   33.008   3.2453   34.578   4.3643   31.067   4.8538   57.998   3.7624   54.684   4.4380 3.313610 5.818246 
1 1 1    1   24   39 o   35.214   4.9309   12.766   2.8093   16.274   6.2954   11.894   3.1392   36.750   8.6909   33.677   4.6607 3.072472 9.861777 
1 1 1    1   24   40 o   21.378   5.1538   4.5859   2.4144   6.2890   4.6580   3.9602   2.8233   23.581   8.1313   19.175   6.3346 4.405815 10.30752 
1 1 1    1   24   41 o   63.676   3.8075   43.625   4.8443   42.442   6.6778   44.939   7.0382   62.825   5.3145   64.527   5.4537 -1.702034 7.614906 
1 1 1    1   24   42 o   45.190   4.7256   23.030   4.1081   18.434   5.5739   28.495   6.0783   39.580   7.3166   50.800   5.9826 -11.21948 9.451123 
1 1 1    1   24   43 o   23.534   5.8647   6.7592   3.4412   6.7512   4.9588   6.7666   4.7794   23.533   8.3624   23.536   8.2248 -0.3051758E-02 11.72934 
1 1 1    1   24   44 o   68.601   3.7357   51.748   5.1150   54.590   7.1819   48.822   7.2866   70.751   5.0755   66.450   5.4828 4.300789 7.471370 
1 1 1    1   24   45 o   22.996   5.8940   6.5970   3.6114   8.8437   5.0551   4.2552   5.1611   25.758   8.4763   20.233   8.1921 5.525362 11.78809 
1 1 1    1   24   46 o   18.757   5.4069   3.0746   3.3456   0.2796   4.6729   6.0140   4.7922   15.871   7.1117   21.643   8.1462 -5.771852 10.81373 
1 1 1    1   24   47 o   16.984   5.2024   1.7219   3.3088   3.5689   4.7150  -0.0702   4.6443   18.591   7.7171   15.377   6.9789 3.214091 10.40473 
1 1 1    1   24   48 o   20.018   5.5661   4.9680   3.3456   6.6109   4.6301   3.1731   4.8397   21.895   8.0503   18.142   7.6889 3.753252 11.13220 
1 1 1    1   25    0 o  184.173   3.3515  340.390   17.433  340.390   17.433  340.390   17.433  184.173   4.7397  184.173   4.7397 -0.000000 0.000000 
1 1 1    1   25    1 o  112.969   2.7866  127.979   6.2208  127.319   9.5513  128.465   8.1981  112.697   4.2376  113.241   3.6198 -0.5435791 5.573163 
1 1 1    1   25    2 o   99.459   2.8403   98.688   5.5260  101.284   8.8361   97.021   7.0817  100.507   4.3958   98.412   3.5980 2.095299 5.680515 
1 1 1    1   25    3 o   92.525   2.7594   86.139   4.8194   84.716   8.2926   86.864   5.9222   91.914   4.5111   93.137   3.1793 -1.223106 5.518850 
1 1 1    1   25    4 o  191.357   3.9971  373.938   13.153  355.612   26.225  380.098   15.204  187.955   6.9764  194.759   3.9033 -6.804428 7.994115 
1 1 1    1   25    5 o  147.491   3.8903  221.921   10.749  208.219   18.533  228.867   13.195  143.894   6.4396  151.088   4.3668 -7.194260 7.780614 
1 1 1    1   25    6 f  212.107   4.0466  442.395   14.962  471.356   30.072  432.866   17.249  216.402   6.9481  207.812   4.1501 8.589691 8.093205 
1 1 1    1   25    7 o   31.927   5.9801   11.419   3.3763   6.2494   8.3276   12.436   3.6935   28.656   10.748   35.199   5.2466 -6.543039 11.96015 
1 1 1    1   25    8 o   51.782   3.5225   27.223   3.2640   26.184   6.1399   27.632   3.8537   51.045   6.0142   52.518   3.6689 -1.473495 7.044970 
1 1 1    1   25    9 o   81.749   3.0037   68.298   4.3893   64.068   8.2175   69.987   5.1920   79.896   5.1426   83.602   3.1052 -3.706284 6.007408 
1 1 1    1   25   10 o  309.171   4.0312  959.048   24.404  966.763   38.740  953.972   31.423  310.056   6.2473  308.287   5.0963 1.768921 8.062357 
1 1 1    1   25   11 o  250.008   3.5546  629.066   17.382  635.463   22.422  619.432   27.517  251.707   4.4540  248.309   5.5409 3.398285 7.109119 
1 1 1    1   25   12 o  305.975   4.0085  945.370   23.956  962.334   30.886  919.755   37.953  309.611   4.9878  302.340   6.2766 7.270294 8.017095 
1 1 1    1   25   13 o  242.255   3.4949  590.312   16.551  594.568   21.311  583.843   26.274  243.460   4.3767  241.050   5.4499 2.410675 6.989739 
1 1 1    1   25   14 o  209.500   3.2181  438.330   13.176  430.790   16.855  450.178   21.128  207.267   4.0659  211.732   4.9893 -4.464706 6.436251 
1 1 1    1   25   15 o  241.312   3.5700  598.111   16.643  644.770   21.474  527.911   26.340  253.525   4.2350  229.100   5.7485 24.42477 7.140065 
1 1 1    1   25   16 o  196.796   3.0915  384.771   11.929  370.050   15.291  407.660   19.068  192.092   3.9802  201.499   4.7316 -9.406616 6.183062 
1 1 1    1   25   17 o  340.508   4.3673  1177.75   28.971  1214.21   37.326  1122.51   45.947  347.494   5.3707  333.522   6.8882 13.97217 8.734530 
1 1 1    1   25   18 o  117.274   2.8244  137.370   6.4874  134.869   8.3316  141.222   10.339  115.965   3.5923  118.584   4.3594 -2.618729 5.648811 
1 1 1    1   25   19 o  101.852   2.9831  106.768   5.7968  113.779   7.3281   95.047   9.4756  106.506   3.4402   97.198   4.8744 9.308769 5.966150 
1 1 1    1   25   20 o   92.886   3.7406   87.173   6.4038   87.567   7.6985   86.288   11.537   93.364   4.1229   92.408   6.2425 0.9560089 7.481124 
1 1 1    1   25   21 o   93.612   3.7323   87.576   6.3457   86.510   7.5157   90.223   11.843   92.786   4.0500   94.438   6.2703 -1.652420 7.464509 
1 1 1    1   25   22 o  227.526   3.3589  521.489   15.014  523.468   23.565  520.136   19.481  227.721   5.1740  227.330   4.2847 0.3913879 6.717817 
1 1 1    1   25   23 o   50.666   2.7457   25.827   2.7820   26.100   3.9220   25.549   3.9468   50.938   3.8498   50.393   3.9160 0.5457039 5.491441 
1 1 1    1   25   24 o  113.218   2.4170  128.948   5.4688  123.627   7.7530  134.217   7.7154  110.878   3.4962  115.558   3.3383 -4.679916 4.833979 
1 1 1    1   25   25 o   91.767   2.4213   84.743   4.4414   81.118   6.2482   88.444   6.3146   89.774   3.4800   93.760   3.3675 -3.985634 4.842516 
1 1 1    1   25   26 o  102.841   2.4368  106.509   5.0116  105.957   7.1212  107.051   7.0542  102.572   3.4713  103.110   3.4207 -0.5385284 4.873519 
1 1 1    1   25   27 o   80.365   2.4217   65.044   3.8894   61.567   5.4258   68.720   5.5782   78.148   3.4714   82.581   3.3774 -4.432510 4.843318 
1 1 1    1   25   28 o  114.709   2.7208  132.783   6.1408  134.163   9.6058  131.829   7.9858  115.105   4.1726  114.312   3.4930 0.7924576 5.441651 
1 1 1    1   25   29 o   53.494   3.4624   29.020   3.6294   29.868   5.7727   28.466   4.6672   54.042   5.3409   52.946   4.4076 1.096222 6.924712 
1 1 1    1   25   30 o   95.799   3.2182   95.218   5.5218   89.232   10.274   97.649   6.5480   93.250   5.5086   98.348   3.3290 -5.098480 6.436395 
1 1 1    1   25   31 o   49.379   4.8298   26.567   3.7723   24.191   7.8853   27.272   4.2958   46.945   8.7248   51.814   4.1455 -4.868744 9.659557 
1 1 1    1   25   32 o   43.714   3.1622   19.837   2.6875   17.924   4.2089   21.154   3.4920   41.784   5.0364   45.644   3.8252 -3.859993 6.324416 
1 1 1    1   25   33 o   47.966   2.9512   23.799   2.7888   21.201   4.1691   25.903   3.7516   45.462   4.5853   50.469   3.7168 -5.006580 5.902462 
1 1 1    1   25   34 o   71.394   3.9207   50.485   4.9741   47.544   5.7605   59.102   9.8619   68.119   4.2282   74.669   6.6037 -6.549873 7.841366 
1 1 1    1   25   35 o   29.171   4.0062   9.1601   2.2308   9.2619   3.4253   9.0851   2.9398   29.176   6.0708   29.167   5.2291 0.9883881E-02 8.012428 
1 1 1    1   25   36 o   18.503   5.4103   1.5394   2.5400   3.6489   6.2291   1.1187   2.7818   22.270   9.0070   14.737   5.9965 7.533357 10.82053 
1 1 1    1   25   37 o   52.145   3.8193   26.024   3.6530   35.839   7.0589   22.434   4.2691   57.851   6.1009   46.439   4.5964 11.41155 7.638627 
1 1 1    1   25   38 o   43.744   4.6065   19.892   3.1767   23.351   7.0737   19.018   3.5555   44.680   8.2240   42.808   4.1528 1.872284 9.213057 
1 1 1    1   25   39 o   58.129   3.3826   36.169   3.6834   33.646   6.2922   37.485   4.5432   56.009   5.6171   60.248   3.7704 -4.239037 6.765183 
1 1 1    1   25   40 o   49.477   3.8410   27.020   3.6076   24.020   5.8960   28.816   4.5610   46.582   6.3285   52.371   4.3545 -5.788498 7.681934 
1 1 1    1   25   41 o   33.018   5.4464   13.129   3.8197   7.1658   5.3519   19.319   5.4532   24.520   8.6901   41.516   6.5676 -16.99561 10.89270 
1 1 1    1   25   42 o   23.080   5.8276   6.0071   3.4775   8.8583   5.1788   3.6659   4.6929   26.395   8.5794   19.765   7.8891 6.629366 11.65523 
1 1 1    1   25   43 o   15.383   4.8149  -0.3982   3.0310  -2.8499   4.3986   1.8185   4.1825   13.665   6.4030   17.101   7.1928 -3.435970 9.629866 
1 1 1    1   25   44 o   29.869   5.7483   11.654   3.5663   9.9049   5.2348   13.168   4.8718   27.297   8.6012   32.442   7.6282 -5.145741 11.49652 
1 1 1    1   25   45 o   39.829   5.1978   20.267   3.9523   11.908   5.4931   29.238   5.6910   29.070   8.7424   50.589   5.6247 -21.51941 10.39557 
1 1 1    1   25   46 o   25.403   5.5546   8.1454   3.4437   3.5481   4.6850   13.548   5.0790   18.846   7.7440   31.961   7.9651 -13.11452 11.10917 
1 1 1    1   25   47 o   23.166   6.8485   7.4864   4.9740   12.585   8.8809   5.1560   6.0040   25.927   10.659   20.405   8.6018 5.521345 13.69707 
1 1 1    1   25   48 o   18.794   5.4429   3.5825   3.5718   7.1006   4.7926  -0.8128   5.3570   22.153   8.1843   15.435   7.1776 6.717523 10.88574 
1 1 1    1   26    0 o   16.747   5.9939   4.1631   3.4952   4.1631   3.4952   4.1631   3.4952   16.747   8.4766   16.747   8.4766 -0.000000 0.000000 
1 1 1    1   26    1 o  131.240   2.4053  172.322   6.2559  171.130   8.2920  173.897   9.5311  130.727   3.1715  131.752   3.6170 -1.025528 4.810549 
1 1 1    1   26    2 o  141.423   2.5949  200.297   7.3372  207.775   10.480  193.108   10.276  144.014   3.6385  138.833   3.7008 5.180481 5.189826 
1 1 1    1   26    3 o  163.693   2.6649  268.543   8.7217  261.285   12.348  275.769   12.320  161.481   3.8235  165.906   3.7131 -4.424835 5.329716 
1 1 1    1   26    4 o  182.779   2.7592  334.803   10.086  329.612   14.254  340.007   14.272  181.358   3.9299  184.201   3.8740 -2.842987 5.518318 
1 1 1    1   26    5 o  107.734   3.0995  116.248   6.6703  113.839   9.1709  118.953   9.7194  106.556   4.3033  108.913   4.4620 -2.356422 6.199049 
1 1 1    1   26    6 f  157.081   2.9102  247.341   8.9577  247.384   14.164  247.313   11.564  157.054   4.5092  157.109   3.6803 -0.5401611E-01 5.820417 
1 1 1    1   26    7 o  102.580   2.6889  104.522   5.1804  108.151   9.1171  102.791   6.2953  103.848   4.3897  101.313   3.1069 2.534019 5.377886 
1 1 1    1   26    8 o  217.992   3.1483  478.112   12.932  472.237   22.353  481.067   15.854  216.870   5.1536  219.113   3.6178 -2.243210 6.296641 
1 1 1    1   26    9 o   70.013   3.7011   44.937   4.1291   56.571   9.7784   42.413   4.5551   74.963   6.5222   65.062   3.5005 9.900925 7.402182 
1 1 1    1   26   10 o  274.943   4.8440  762.907   22.858  759.140   46.216  764.127   26.300  273.962   8.4348  275.925   4.7658 -1.963104 9.688069 
1 1 1    1   26   11 o  271.216   4.7234  737.128   22.149  748.736   44.529  733.312   25.531  272.132   8.1815  270.300   4.7228 1.831177 9.446781 
1 1 1    1   26   12 o  342.028   5.6267  1194.51   33.023  1158.74   66.309  1206.31   38.082  337.630   9.8198  346.425   5.4964 -8.795532 11.25333 
1 1 1    1   26   13 o   73.529   3.8800   52.319   4.7975   58.157   10.264   50.688   5.4267   75.954   6.7569   71.104   3.8160 4.850677 7.760053 
1 1 1    1   26   14 o   25.007   5.5665   6.4996   2.9496   3.5414   6.1265   7.3922   3.3654   23.454   9.1088   26.560   6.4012 -3.106241 11.13307 
1 1 1    1   26   15 o   50.491   4.5782   23.896   3.9054   29.150   8.4656   22.475   4.4019   53.671   7.8866   47.310   4.6521 6.361076 9.156425 
1 1 1    1   26   16 o   92.151   3.8672   88.048   5.9446   80.786   12.259   90.281   6.7972   89.420   6.8549   94.882   3.5819 -5.462616 7.734318 
1 1 1    1   26   17 o  127.016   3.7276  164.898   7.9715  157.890   16.409  167.062   9.1199  124.981   6.5647  129.051   3.5335 -4.069519 7.455202 
1 1 1    1   26   18 o  100.401   4.2296   0.0000   0.0000  ?   ?   101.280   8.4931  ?   ?   100.401   4.2296      ?      ? 
1 1 1    1   26   19 o   80.462   4.3097   0.0000   0.0000  ?   ?    65.081   6.9353  ?   ?    80.462   4.3097      ?      ? 
1 1 1    1   26   20 o   88.606   4.1977   0.0000   0.0000  ?   ?    78.957   7.4387  ?   ?    88.606   4.1977      ?      ? 
1 1 1    1   26   21 o  156.048   2.8676  242.249   8.8289  261.416   13.864  229.173   11.451  161.122   4.3023  150.975   3.7924 10.14645 5.735175 
1 1 1    1   26   22 o   44.197   3.3086   19.742   2.8910   19.507   4.4217   19.917   3.8209   43.936   5.0320   44.458   4.2971 -0.5220413 6.617102 
1 1 1    1   26   23 o  163.788   2.8969  272.097   9.2939  261.938   14.555  279.090   12.076  161.047   4.5189  166.528   3.6259 -5.481018 5.793759 
1 1 1    1   26   24 o  107.298   2.7285  116.483   5.7485  113.897   8.9753  118.282   7.4853  106.197   4.2258  108.399   3.4527 -2.202370 5.456939 
1 1 1    1   26   25 o  102.923   2.6694  106.767   5.4245  107.302   8.3742  106.380   7.1204  103.075   4.0622  102.770   3.4642 0.3057175 5.338728 
1 1 1    1   26   26 o   67.544   3.9034   46.472   4.3082   46.779   9.3345   46.389   4.8564   67.281   6.9370   67.808   3.5810 -0.5273056 7.806729 
1 1 1    1   26   27 o   70.180   3.8771   49.341   4.4672   52.087   9.7311   48.608   5.0284   70.971   6.8557   69.390   3.6233 1.580948 7.754268 
1 1 1    1   26   28 o   18.436   5.0930   2.6784   2.3119  -2.7003   6.4583   3.4690   2.4760   18.354   8.2861   18.517   5.9242 -0.1636772 10.18607 
1 1 1    1   26   29 o   60.105   3.6087   0.0000   0.0000  ?   ?    36.533   4.3381  ?   ?    60.105   3.6087      ?      ? 
1 1 1    1   26   30 o   97.718   3.4476   0.0000   0.0000  ?   ?    96.540   6.7379  ?   ?    97.718   3.4476      ?      ? 
1 1 1    1   26   31 o   20.608   5.5327   3.1318   2.3262   4.3047   6.4640   2.9574   2.4932   23.748   9.3278   17.467   5.9528 6.281553 11.06546 
1 1 1    1   26   32 o   76.288   3.1396   60.021   4.7300   56.583   7.1558   62.688   6.3034   74.172   4.8238   78.403   4.0199 -4.231262 6.279216 
1 1 1    1   26   33 o   66.424   3.2205   45.440   4.2353   44.861   6.4351   45.882   5.6253   65.914   4.8814   66.934   4.2021 -1.019814 6.441005 
1 1 1    1   26   34 f   19.188   5.6971   1.3910   3.4220   1.0109   4.0808   2.2916   6.2813   17.034   7.1317   21.343   8.8862 -4.309061 11.39418 
1 1 1    1   26   35 o   20.115   8.4069   0.0000   0.0000  ?   ?    1.9919   5.6550  ?   ?    20.115   8.4069      ?      ? 
1 1 1    1   26   36 f   82.162   3.8408   72.843   5.1441   68.020   10.875   74.233   5.8385   79.085   6.8758   85.238   3.4248 -6.152657 7.681507 
1 1 1    1   26   37 o   52.417   3.5025   27.998   3.3960   31.452   6.2335   26.539   4.0498   54.183   5.7523   50.651   3.9978 3.531834 7.005094 
1 1 1    1   26   38 o   39.258   4.9140   18.578   3.5236   12.502   5.5639   22.647   4.5531   32.188   8.5114   46.327   4.9141 -14.13908 9.828084 
1 1 1    1   26   39 o   39.937   4.0704   16.601   3.0914   19.840   5.4334   15.051   3.7592   42.299   6.4226   37.575   5.0022 4.724209 8.140738 
1 1 1    1   26   40 o   15.995   4.7398   0.8004   2.7322  -3.0604   4.5391   2.9940   3.4214   14.024   6.5544   17.965   6.8485 -3.940985 9.479543 
1 1 1    1   26   41 o   17.649   5.1253   1.8623   2.7505   4.0409   4.8125   0.8054   3.3519   20.325   8.0278   14.972   6.3742 5.352492 10.25061 
1 1 1    1   26   42 o   24.537   5.5672   7.3158   3.3495   10.893   4.7012   3.6271   4.7736   29.451   7.8403   19.623   7.9060 9.827961 11.13440 
1 1 1    1   26   43 o   18.593   5.4788   2.6956   3.3819   2.2898   5.0466   3.0263   4.5563   18.466   7.8402   18.720   7.6552 -0.2539597 10.95769 
1 1 1    1   26   44 o   27.893   5.9613   10.494   3.6940   13.435   5.3917   7.8914   5.0711   31.590   8.3903   24.197   8.4706 7.392498 11.92261 
1 1 1    1   26   45 o   46.754   4.5827   25.949   4.2712   24.805   6.1681   27.004   5.9205   45.402   6.7927   48.106   6.1535 -2.704178 9.165496 
1 1 1    1   26   46 o   20.057   5.4711   3.8064   3.7406   9.6558   5.0536  -3.2814   5.5629   25.615   8.4750   14.499   6.9214 11.11554 10.94222 
1 1 1    1   26   47 o   25.861   6.0694   10.263   4.1350   4.8344   6.3228   14.320   5.4659   20.205   8.6827   31.517   8.4829 -11.31238 12.13877 
1 1 1    1   27    0 o  351.094   3.4056  1235.56   33.805  1235.56   33.805  1235.56   33.805  351.094   4.8163  351.094   4.8163 -0.000000 0.000000 
1 1 1    1   27    1 o  257.223   2.7986  663.375   14.392  685.557   20.371  641.271   20.334  261.526   3.8947  252.919   4.0200 8.607361 5.597180 
1 1 1    1   27    2 o  122.492   2.6145  150.326   6.4038  152.046   9.1608  148.682   8.9555  123.175   3.7186  121.808   3.6761 1.366913 5.228910 
1 1 1    1   27    3 o  167.034   2.5392  280.632   8.3891  287.236   11.144  271.996   12.744  169.337   3.2905  164.731   3.8683 4.606491 5.078451 
1 1 1    1   27    4 f   67.515   3.3468   45.348   4.4277   43.857   5.6744   47.671   7.0797   66.129   4.2905   68.901   5.1376 -2.772346 6.693507 
1 1 1    1   27    5 o  102.650   2.8101  105.059   5.7109  109.571   8.7986  101.774   7.5070  104.529   4.2087  100.772   3.7248 3.756584 5.620233 
1 1 1    1   27    6 o  140.074   2.5671  196.621   7.1915  195.765   10.146  197.486   10.194  139.768   3.6297  140.381   3.6310 -0.6128540 5.134106 
1 1 1    1   27    7 o  216.120   2.9530  468.416   12.764  465.532   18.042  471.306   18.060  215.453   4.1870  216.788   4.1653 -1.335327 5.906003 
1 1 1    1   27    8 o   22.740   4.7682   4.0435   2.6329   9.4346   4.1026   0.2682   3.4332   30.002   6.9651   15.479   6.5138 14.52330 9.536408 
1 1 1    1   27    9 o   72.917   2.8192   53.312   4.1058   53.355   5.9643   53.274   5.6606   72.940   4.0886   72.895   3.8827 0.4491425E-01 5.638423 
1 1 1    1   27   10 o   53.292   3.3819   28.144   3.5660   26.144   4.6532   30.990   5.5509   51.037   4.5586   55.546   4.9967 -4.508873 6.763712 
1 1 1    1   27   11 o  146.200   3.1547  214.538   9.2176  204.004   12.973  225.279   13.100  142.565   4.5498  149.836   4.3713 -7.270737 6.309433 
1 1 1    1   27   12 o   39.216   3.7783   15.482   2.9331   18.468   4.2301   12.717   4.0706   42.878   4.9327   35.553   5.7247 7.324867 7.556663 
1 1 1    1   27   13 o  139.118   2.8087  192.707   7.6957  202.199   12.102  186.263   9.9717  141.940   4.2629  136.297   3.6581 5.643143 5.617326 
1 1 1    1   27   14 o   93.241   2.8274   88.082   5.1687   82.743   8.0156   91.882   6.7625   90.763   4.4157   95.720   3.5325 -4.956902 5.654780 
1 1 1    1   27   15 o   80.762   4.1134   69.685   5.3337   59.208   11.342   72.659   6.0436   76.419   7.4212   85.105   3.5507 -8.686592 8.226890 
1 1 1    1   27   16 o  184.006   4.7143   0.0000   0.0000  ?   ?   340.570   17.349  ?   ?   184.006   4.7143      ?      ? 
1 1 1    1   27   17 o  138.363   4.2974   0.0000   0.0000  ?   ?   192.428   11.892  ?   ?   138.363   4.2974      ?      ? 
1 1 1    1   27   18 o   69.976   3.6112   0.0000   0.0000  ?   ?    49.165   5.0540  ?   ?    69.976   3.6112      ?      ? 
1 1 1    1   27   19 o   69.060   3.8323   46.808   4.4077   50.753   9.4958   45.724   4.9762   70.666   6.7187   67.454   3.6886 3.212402 7.664663 
1 1 1    1   27   20 o   87.869   4.0181   84.175   5.6579   68.121   11.879   88.885   6.4345   81.679   7.2719   94.060   3.4205 -12.38068 8.036203 
1 1 1    1   27   21 o  145.450   3.7868  218.203   9.2724  206.874   19.016  221.736   10.621  142.416   6.6761  148.483   3.5764 -6.067001 7.573701 
1 1 1    1   27   22 o   64.231   4.2894   42.597   4.8978   40.809   9.2751   43.288   5.7674   62.998   7.3614   65.464   4.4050 -2.465431 8.578751 
1 1 1    1   27   23 o   32.908   5.5161   12.610   3.0531   8.4692   7.0585   13.563   3.3863   29.212   10.016   36.604   4.6256 -7.391476 11.03221 
1 1 1    1   27   24 o  141.923   3.7019  210.743   8.8359  193.789   17.979  216.142   10.146  137.377   6.5438  146.468   3.4634 -9.090988 7.403780 
1 1 1    1   27   25 o  116.886   3.5129  131.641   6.9782  153.439   14.832  125.445   7.9081  122.271   6.0651  111.501   3.5462 10.76952 7.025776 
1 1 1    1   27   26 o  124.666   3.5955  157.060   7.5088  160.756   15.795  155.981   8.5348  124.974   6.3194  124.357   3.4316 0.6171570 7.191030 
1 1 1    1   27   27 f   19.055   4.8743   2.6041   2.0927   4.9893   4.3644   1.8920   2.3848   22.684   7.8661   15.425   5.7583 7.258943 9.748546 
1 1 1    1   27   28 o   77.615   2.8479   60.321   4.2380   63.791   7.1718   58.460   5.2534   79.165   4.5297   76.065   3.4532 3.099785 5.695835 
1 1 1    1   27   29 o   67.690   3.0574   46.224   3.9400   47.919   6.7381   45.343   4.8569   68.453   4.9218   66.927   3.6285 1.525841 6.114741 
1 1 1    1   27   30 o   63.024   3.6790   38.217   3.9389   46.090   8.4249   36.015   4.4558   66.479   6.3366   59.569   3.7401 6.909912 7.358029 
1 1 1    1   27   31 o   45.340   3.8794   22.329   3.1292   18.910   5.6907   23.810   3.7465   42.327   6.7223   48.352   3.8741 -6.025082 7.758795 
1 1 1    1   27   32 o   60.527   3.3771   38.080   4.0025   36.143   6.2369   39.437   5.2189   59.001   5.2854   62.052   4.2053 -3.050800 6.754222 
1 1 1    1   27   33 o   76.874   4.7701   61.027   7.3339   61.027   7.3339  ?   ?    76.874   4.7701  ?   ?       ?      ? 
1 1 1    1   27   34 o   44.149   4.9099   0.0000   0.0000  ?   ?    20.285   4.3354  ?   ?    44.149   4.9099      ?      ? 
1 1 1    1   27   35 o   17.029   5.0405   0.0835   2.2043   4.7080   5.5373  -0.7873   2.4030   22.576   8.6820   11.481   5.1233 11.09485 10.08095 
1 1 1    1   27   36 f   32.583   4.8399   12.925   2.8472   9.2454   5.2080   14.494   3.4003   27.914   8.5362   37.252   4.5639 -9.337811 9.679710 
1 1 1    1   27   37 o   85.690   2.5811   75.646   4.4230   77.062   6.3062   74.275   6.2052   86.482   3.6459   84.898   3.6545 1.583801 5.162179 
1 1 1    1   27   38 o   66.963   2.6398   46.469   3.5342   47.389   4.9713   45.529   5.0254   67.670   3.6732   66.255   3.7924 1.414909 5.279671 
1 1 1    1   27   39 o   29.484   4.4247   9.7921   2.5161   10.922   3.7949   8.9059   3.3611   30.981   6.3433   27.988   6.1705 2.993088 8.849484 
1 1 1    1   27   40 o   25.521   4.8407   7.6783   2.5807   5.6284   3.6036   9.8366   3.6976   21.965   7.1567   29.077   6.5201 -7.112226 9.681412 
1 1 1    1   27   41 o   15.180   4.7626   0.0467   2.6934   0.0588   4.8734   0.0414   3.2318   16.484   7.3275   13.877   6.0859 2.607160 9.525282 
1 1 1    1   27   42 o   48.681   4.1503   27.695   3.7612   22.139   6.0965   31.109   4.7792   43.426   7.0195   53.937   4.4303 -10.51168 8.300641 
1 1 1    1   27   43 o   18.570   5.4898   2.7274   3.4502   1.1455   4.8324   4.3724   4.9277   16.995   7.4478   20.146   8.0674 -3.150890 10.97962 
1 1 1    1   27   44 o   23.311   5.7242   7.1450   3.4504   4.1856   4.9778   9.8818   4.7869   19.679   8.0169   26.943   8.1728 -7.263643 11.44839 
1 1 1    1   27   45 o   18.956   5.4196   3.0680   3.7474   7.5243   4.7546  -4.2406   6.0889   23.136   8.1917   14.776   7.0983 8.359692 10.83927 
1 1 1    1   27   46 o   25.394   6.2543   9.9679   4.0209   7.8292   6.4214   11.347   5.1570   22.878   9.1894   27.909   8.4863 -5.030849 12.50852 
1 1 1    1   28    0 o  159.163   2.3261  253.884   10.461  253.884   10.461  253.884   10.461  159.163   3.2895  159.163   3.2895 -0.000000 0.000000 
1 1 1    1   28    1 o   65.741   2.9235   42.930   3.8155   46.643   5.8394   40.165   5.0402   68.190   4.2817   63.291   3.9818 4.899284 5.846993 
1 1 1    1   28    2 o   42.241   3.8773   17.828   3.2572   16.993   4.3421   18.901   4.9257   41.126   5.2791   43.357   5.6803 -2.231747 7.754633 
1 1 1    1   28    3 o  151.367   2.6643  229.711   8.0643  232.393   11.347  226.974   11.463  152.264   3.7262  150.470   3.8090 1.793594 5.328516 
1 1 1    1   28    4 o   89.892   3.3780   81.049   6.0542   80.200   8.2234   82.054   8.9460   89.391   4.5997   90.392   4.9484 -1.001244 6.756031 
1 1 1    1   28    5 o  164.434   2.8465  274.131   8.8639  261.703   15.031  280.757   10.976  161.467   4.6545  167.401   3.2782 -5.934006 5.693067 
1 1 1    1   28    6 o  148.148   2.4813  220.393   7.2895  216.507   11.001  223.436   9.7332  146.959   3.7428  149.337   3.2588 -2.377777 4.962669 
1 1 1    1   28    7 o   40.765   3.6969   16.788   2.9974   15.452   4.3530   17.993   4.1335   39.201   5.5522   42.328   4.8828 -3.126705 7.393767 
1 1 1    1   28    8 o   87.953   2.5355   77.512   4.3808   77.681   6.8773   77.396   5.6830   88.015   3.9069   87.892   3.2330 0.1229172 5.071080 
1 1 1    1   28    9 o   34.616   4.4699   12.320   3.0179   11.653   4.3813   12.922   4.1630   33.397   6.7955   35.835   5.8086 -2.437859 8.939709 
1 1 1    1   28   10 o   71.117   3.0610   51.338   4.3001   59.010   5.9824   43.135   6.1854   76.702   3.8997   65.533   4.7193 11.16973 6.122073 
1 1 1    1   28   11 o  151.687   2.9315  232.197   8.7390  238.036   11.430  223.980   13.559  154.051   3.7097  149.322   4.5401 4.729340 5.863026 
1 1 1    1   28   12 o   72.896   3.0335   54.254   4.3277   58.625   5.7128   48.367   6.6296   76.437   3.7369   69.354   4.7795 7.082878 6.066985 
1 1 1    1   28   13 o   99.731   3.5294   98.323   6.8211   93.302   8.5440  107.148   11.327   96.349   4.4339  103.112   5.4926 -6.763023 7.058897 
1 1 1    1   28   14 o  119.725   3.6870  146.191   8.4687  151.189   10.678  137.717   13.904  122.649   4.3530  116.802   5.9521 5.847359 7.374017 
1 1 1    1   28   15 o   45.581   5.3165   25.108   4.1061   31.540   5.0883   13.099   6.9524   55.998   4.5433   35.164   9.6134 20.83411 10.63295 
1 1 1    1   28   16 o   96.218   2.7844   93.837   5.2636   97.842   6.9165   88.325   8.1138   98.727   3.5028   93.709   4.3292 5.017860 5.568866 
1 1 1    1   28   17 o   58.688   3.0232   34.473   3.5291   32.925   4.7093   36.455   5.3298   57.208   4.1160   60.168   4.4291 -2.959808 6.046366 
1 1 1    1   28   18 o  122.358   2.7640  150.318   6.6464  149.041   8.6167  152.193   10.443  121.783   3.5377  122.932   4.2476 -1.148460 5.527902 
1 1 1    1   28   19 o   35.218   3.5633   12.504   2.5049   13.649   3.6413   11.475   3.4514   36.751   4.9539   33.685   5.1230 3.066608 7.126505 
1 1 1    1   28   20 o   76.365   2.5342   58.567   3.8664   55.503   5.3331   61.961   5.6135   74.263   3.5907   78.467   3.5770 -4.203552 5.068341 
1 1 1    1   28   21 o   58.051   2.7199   33.977   3.1568   35.142   4.4804   32.830   4.4485   59.045   3.7941   57.057   3.8983 1.987953 5.439827 
1 1 1    1   28   22 f   51.048   2.9337   26.561   2.9626   30.555   4.1491   22.405   4.2317   55.044   3.7688   47.051   4.4969 7.992966 5.867393 
1 1 1    1   28   23 o   27.340   4.0182   7.9074   2.1235   7.9705   3.0443   7.8475   2.9635   27.437   5.7341   27.243   5.6305 0.1944084 8.036352 
1 1 1    1   28   24 o   30.722   3.8312   9.7988   2.2984   9.9917   3.1557   9.5809   3.3543   31.323   5.0373   30.121   5.7740 1.202185 7.662471 
1 1 1    1   28   25 o   94.174   2.4474   89.458   4.6068   93.911   6.5805   85.178   6.4513   96.484   3.4102   91.864   3.5113 4.619736 4.894776 
1 1 1    1   28   26 o   86.352   2.4709   75.388   4.2644   77.932   5.9987   72.789   6.0633   87.846   3.4143   84.859   3.5726 2.987198 4.941747 
1 1 1    1   28   27 o   49.283   2.9225   24.684   2.8749   26.485   4.0688   22.889   4.0625   51.107   3.9807   47.460   4.2800 3.646770 5.844990 
1 1 1    1   28   28 f   47.991   3.4616   22.236   3.1711   28.069   5.5810   19.455   3.8537   52.277   5.3379   43.705   4.4087 8.571091 6.923141 
1 1 1    1   28   29 o   32.339   3.6154   10.949   2.2707   12.155   3.1929   9.7140   3.2299   34.458   4.6329   30.220   5.5516 4.238581 7.230781 
1 1 1    1   28   30 o   96.823   3.5757   94.813   5.9205  100.436   12.169   93.070   6.7766   97.911   6.2142   95.735   3.5392 2.175766 7.151406 
1 1 1    1   28   31 o   47.830   3.0689   23.269   2.9022   22.187   3.7918   24.801   4.5096   46.571   4.0710   49.089   4.5933 -2.517574 6.137713 
1 1 1    1   28   32 o   57.688   4.4385   34.226   5.1210   34.226   5.1210  ?   ?    57.688   4.4385  ?   ?       ?      ? 
1 1 1    1   28   33 f   51.501   3.0246   27.646   3.0739   24.846   4.5784   29.944   4.1477   48.949   4.6767   54.052   3.8367 -5.103436 6.049146 
1 1 1    1   28   34 o   37.657   3.3432   14.877   2.4804   12.022   3.5025   17.749   3.5132   33.857   5.1725   41.457   4.2371 -7.600548 6.686386 
1 1 1    1   28   35 o   27.849   3.9206   8.5279   2.1446   4.7734   2.9584   12.686   3.1133   20.812   6.4479   34.886   4.4620 -14.07403 7.841243 
1 1 1    1   28   36 o   39.943   3.4778   16.945   2.7563   15.501   4.0314   18.212   3.7771   38.175   5.2801   41.710   4.5278 -3.535019 6.955618 
1 1 1    1   28   37 f   44.994   3.1772   21.307   2.8554   20.451   4.0786   22.130   3.9989   44.038   4.6308   45.949   4.3514 -1.911549 6.354441 
1 1 1    1   28   38 o   62.622   2.8132   40.884   3.5184   41.086   4.8582   40.661   5.1022   62.856   3.8645   62.388   4.0891 0.4686470 5.626322 
1 1 1    1   28   39 o   15.103   4.3729   1.3555   2.0969   0.9204   2.8269   1.8876   3.1267   14.225   5.9445   15.980   6.4150 -1.754596 8.745801 
1 1 1    1   28   40 f   33.355   4.3978   12.649   2.8694   11.352   3.9277   14.133   4.2021   31.133   6.5181   35.578   5.9055 -4.445333 8.795522 
1 1 1    1   28   41 o   21.580   5.4009   5.3462   2.8519   4.6898   3.6087   6.4380   4.6542   20.233   7.1394   22.928   8.1061 -2.695034 10.80180 
1 1 1    1   28   42 o   50.238   4.3463   29.290   4.2942   25.356   6.2938   32.717   5.8739   46.325   6.7931   54.151   5.4235 -7.826370 8.692574 
1 1 1    1   28   43 o   23.271   8.7473   7.4367   5.5219   7.4367   5.5219  ?   ?    23.271   8.7473  ?   ?       ?      ? 
1 1 1    1   28   44 o   22.949   8.5682   7.2848   5.2805   7.2848   5.2805  ?   ?    22.949   8.5682  ?   ?       ?      ? 
1 1 1    1   28   45 o   19.481   6.2441   1.7055   4.8774  -1.4347   5.9122   8.3967   8.6302   15.848   7.4251   23.114   10.041 -7.265926 12.48821 
1 1 1    1   28   46 f   26.601   7.1374   9.8912   4.6541   5.9888   5.3370   22.281   9.5096   20.695   8.3506   32.508   11.578 -11.81340 14.27482 
1 1 1    1   29    0 o  207.935   2.9325  433.565   17.232  433.565   17.232  433.565   17.232  207.935   4.1472  207.935   4.1472 -0.000000 0.000000 
1 1 1    1   29    1 o   41.687   4.3375   17.480   3.6131   16.479   5.0292   18.547   5.1943   40.451   6.2163   42.922   6.0508 -2.470840 8.674923 
1 1 1    1   29    2 o   93.961   2.4010   88.474   4.5115   86.779   6.3644   90.186   6.3961   93.055   3.4197   94.867   3.3711 -1.812042 4.801930 
1 1 1    1   29    3 o  213.551   3.3024  457.578   13.837  456.261   17.898  459.535   21.814  213.253   4.1964  213.850   5.1003 -0.5969086 6.604746 
1 1 1    1   29    4 o  143.054   2.7496  203.326   7.5034  211.523   12.804  199.038   9.2602  145.171   4.4099  140.937   3.2852 4.234055 5.499100 
1 1 1    1   29    5 o   96.535   2.4831   93.142   4.7728   96.203   7.1401   90.670   6.4172   97.956   3.6446   95.115   3.3734 2.840637 4.966161 
1 1 1    1   29    6 o  169.317   2.5393  287.611   8.5207  286.155   12.935  288.727   11.325  168.907   3.8289  169.726   3.3363 -0.8186951 5.078557 
1 1 1    1   29    7 o  179.469   2.5846  323.932   9.1756  316.714   13.969  329.409   12.169  177.665   3.9313  181.273   3.3565 -3.608688 5.169284 
1 1 1    1   29    8 o  174.091   2.5533  305.537   8.7753  293.860   13.395  314.316   11.615  171.116   3.9140  177.066   3.2798 -5.949921 5.106532 
1 1 1    1   29    9 o   45.209   3.5530   20.577   3.1750   20.499   4.8712   20.635   4.1864   45.113   5.3990   45.305   4.6203 -0.1921997 7.106029 
1 1 1    1   29   10 o  101.283   2.8198  101.460   5.6454  112.911   8.8334   93.554   7.3399  106.022   4.1659   96.543   3.8014 9.478706 5.639561 
1 1 1    1   29   11 o  190.365   3.3856  364.604   12.886  376.123   18.286  353.241   18.162  193.366   4.7283  187.363   4.8468 6.002426 6.771102 
1 1 1    1   29   12 o   50.463   3.9290   25.616   3.9603   24.269   5.4408   27.134   5.7755   49.056   5.5455   51.869   5.5674 -2.812996 7.858046 
1 1 1    1   29   13 o  119.866   3.0390  144.416   7.2841  142.456   10.183  146.471   10.423  119.036   4.2774  120.696   4.3181 -1.659744 6.077970 
1 1 1    1   29   14 o   29.604   4.5325   9.2596   2.7500   14.179   3.9071   4.4306   3.8712   37.489   5.2110   21.720   7.4176 15.76972 9.065084 
1 1 1    1   29   15 o   63.711   3.0699   40.621   3.8959   38.231   5.2306   43.600   5.8386   61.628   4.2437   65.794   4.4371 -4.165298 6.139778 
1 1 1    1   29   16 o   28.590   4.6729   8.9234   2.6719   10.884   3.4556   6.0092   4.2132   32.811   5.2659   24.370   7.7210 8.441738 9.345802 
1 1 1    1   29   17 o   96.098   2.7443   93.695   5.2012   98.103   6.9069   87.921   7.9050   98.788   3.4958   93.408   4.2314 5.380135 5.488674 
1 1 1    1   29   18 o   81.858   2.8272   68.837   4.4795   73.520   5.7779   61.780   7.0922   85.506   3.3786   78.210   4.5341 7.296776 5.654444 
1 1 1    1   29   19 o  174.548   3.0200  306.280   10.365  300.161   13.418  315.334   16.320  172.543   3.8883  176.553   4.6219 -4.010071 6.039934 
1 1 1    1   29   20 o  160.028   2.9299  260.981   9.1722  270.891   11.933  246.674   14.339  163.955   3.6391  156.100   4.5927 7.854538 5.859746 
1 1 1    1   29   21 o   13.892   4.1650   0.2129   1.9635   0.3914   2.4882  -0.0817   3.1967   13.359   5.5795   14.424   6.1853 -1.064729 8.329999 
1 1 1    1   29   22 o  114.256   2.7337  130.866   6.1584  125.861   7.9953  138.167   9.6568  111.678   3.5796  116.834   4.1327 -5.155838 5.467467 
1 1 1    1   29   23 o  103.070   2.7058  106.528   5.4869  102.906   7.0922  111.930   8.6599  100.990   3.5113  105.150   4.1179 -4.159897 5.411676 
1 1 1    1   29   24 o   81.678   2.7252   66.856   4.4024   63.385   5.7510   71.767   6.8421   79.196   3.6308   84.159   4.0650 -4.962112 5.450416 
1 1 1    1   29   25 o   99.471   2.7471  100.274   5.3757  100.491   7.0052   99.964   8.3840   99.718   3.5125   99.224   4.2248 0.4940872 5.494230 
1 1 1    1   29   26 o   61.606   2.8509   38.553   3.4587   38.758   4.5215   38.264   5.3697   61.884   3.6533   61.329   4.3777 0.5545006 5.701833 
1 1 1    1   29   27 o   57.049   2.9707   33.189   3.3363   33.584   4.3665   32.634   5.1714   57.548   3.7938   56.550   4.5724 0.9976234 5.941319 
1 1 1    1   29   28 o   94.241   2.7106   89.853   5.0359   87.623   6.5535   93.068   7.8691   92.942   3.5256   95.540   4.1182 -2.598038 5.421243 
1 1 1    1   29   29 f   69.029   2.8591   48.660   3.8807   48.838   5.0546   48.405   6.0565   69.312   3.6463   68.747   4.4049 0.5646439 5.718265 
1 1 1    1   29   30 o   84.979   4.4101   75.839   7.2578   77.485   11.867   74.855   9.1736   85.167   6.9666   84.792   5.4095 0.3753662 8.820227 
1 1 1    1   29   31 o   32.380   3.9920   11.075   2.5295   10.447   3.4421   11.813   3.7298   31.142   5.7419   33.618   5.5473 -2.476171 7.983916 
1 1 1    1   29   32 o   18.919   5.9982  -0.4438   3.8232  -0.5540   4.2715   0.0001   8.5728   15.772   6.9541   22.067   9.7751 -6.295631 11.99634 
1 1 1    1   29   33 o   18.321   4.1198   2.4969   1.9571  -0.4003   2.5598   6.5728   3.0362   12.313   5.4082   24.328   6.2164 -12.01517 8.239651 
1 1 1    1   29   34 o   39.539   3.4576   16.739   2.6486   17.995   3.4397   14.911   4.1510   41.670   4.1273   37.407   5.5485 4.263828 6.915263 
1 1 1    1   29   35 o   34.541   3.8586   12.615   2.5574   9.7373   3.3845   16.445   3.9043   29.616   5.9234   39.465   4.9465 -9.849314 7.717102 
1 1 1    1   29   36 o   35.836   4.1860   14.635   2.7974   19.475   3.9089   9.5536   4.0050   43.022   4.5429   28.651   7.0321 14.37158 8.371928 
1 1 1    1   29   37 o   30.770   4.8269   11.213   2.9546   13.541   3.9414   8.2260   4.4641   35.364   5.5727   26.175   7.8830 9.188065 9.653818 
1 1 1    1   29   38 o   34.733   4.4549   13.613   2.9328   13.521   3.7315   13.761   4.7437   35.340   5.2794   34.125   7.1772 1.214989 8.909744 
1 1 1    1   29   39 o   40.495   3.6140   17.592   2.8918   16.434   3.7632   19.262   4.5190   39.069   4.8162   41.922   5.3898 -2.853123 7.228097 
1 1 1    1   29   40 o   33.561   4.2395   12.906   2.7409   13.451   3.6476   12.199   4.1541   35.045   5.2042   32.078   6.6939 2.967041 8.478930 
1 1 1    1   29   41 o   36.365   4.3628   15.330   3.0703   15.734   4.1213   14.826   4.6027   37.555   5.4870   35.176   6.7845 2.379196 8.725604 
1 1 1    1   29   42 o   32.694   6.1887   15.324   4.2319   17.780   5.6855   12.273   6.3370   36.826   7.9456   28.562   9.4903 8.263958 12.37736 
1 1 1    1   29   43 o   43.740   5.4441   23.655   4.4449   27.138   7.5779   21.828   5.4882   44.597   8.8095   42.884   6.3989 1.712917 10.88827 
1 1 1    1   29   44 o   23.746   6.7145   9.0292   4.8342   9.7518   5.6169   6.9647   9.4940   25.223   8.9063   22.270   10.051 2.953444 13.42902 
1 1 1    1   29   45 o   15.716   5.3498  -2.6082   4.3073  -2.3161   4.9162  -3.5731   8.9357   14.088   6.6399   17.343   8.3901 -3.255020 10.69961 
1 1 1    1   30    0 o  188.876   3.5024  358.538   18.682  358.538   18.682  358.538   18.682  188.876   4.9532  188.876   4.9532 -0.000000 0.000000 
1 1 1    1   30    1 f  156.632   2.5379  245.902   7.8755  244.615   10.433  247.607   12.007  156.189   3.3400  157.075   3.8220 -0.8859863 5.075754 
1 1 1    1   30    2 o  180.676   2.5915  326.426   9.2649  320.240   12.190  334.887   14.256  178.696   3.4108  182.656   3.9025 -3.960098 5.182967 
1 1 1    1   30    3 o  120.203   2.8661  143.600   6.8220  155.252   10.562  135.259   8.9360  124.320   4.2479  116.086   3.8489 8.233734 5.732245 
1 1 1    1   30    4 o  111.369   2.5950  124.448   5.7795  125.019   8.2292  123.892   8.1189  111.619   3.6863  111.118   3.6533 0.5008163 5.189906 
1 1 1    1   30    5 o   65.855   2.7635   43.066   3.6197   48.595   5.4716   38.763   4.8267   69.571   3.9324   62.139   3.8838 7.432392 5.527006 
1 1 1    1   30    6 o   85.217   2.5863   72.799   4.3842   73.586   6.5652   72.165   5.8900   85.618   3.8340   84.816   3.4722 0.8016129 5.172595 
1 1 1    1   30    7 o   43.176   3.9373   19.544   3.1906   16.415   5.2941   21.329   3.9984   40.285   6.5708   46.068   4.3396 -5.783581 7.874520 
1 1 1    1   30    8 o  115.561   2.9000  136.181   6.5481  123.455   10.140  145.286   8.5763  110.795   4.5759  120.327   3.5638 -9.531731 5.799907 
1 1 1    1   30    9 o   30.624   5.1775   10.098   3.3074   5.6915   4.9840   13.566   4.4211   24.603   8.4164   36.645   6.0323 -12.04160 10.35498 
1 1 1    1   30   10 o   97.491   3.1436   95.621   6.1256   99.906   8.6932   91.396   8.6329   99.671   4.3609   95.311   4.5288 4.360298 6.287131 
1 1 1    1   30   11 o   41.936   3.9728   17.273   3.2687   13.284   4.2743   22.893   5.0729   36.243   5.8967   47.628   5.3255 -11.38519 7.945552 
1 1 1    1   30   12 o  107.831   2.5419  116.830   5.4798  112.909   7.7361  120.779   7.7630  106.007   3.6489  109.655   3.5398 -3.647766 5.083715 
1 1 1    1   30   13 o  163.286   2.6832  268.270   8.7542  254.900   12.383  281.627   12.377  159.194   3.8893  167.379   3.6975 -8.184540 5.366360 
1 1 1    1   30   14 o   69.341   2.7724   48.439   3.8378   51.840   5.4293   45.044   5.4256   71.792   3.7813   66.891   4.0556 4.900063 5.544880 
1 1 1    1   30   15 o   62.959   2.7789   39.946   3.4957   38.171   4.9674   41.687   4.9202   61.561   4.0345   64.357   3.8226 -2.796101 5.557826 
1 1 1    1   30   16 o   52.220   3.0201   27.688   3.1324   29.531   4.2844   25.572   4.5914   54.132   3.9574   50.309   4.5632 3.822815 6.040180 
1 1 1    1   30   17 o   83.023   2.5309   69.430   4.2009   67.480   5.9514   71.366   5.9305   81.851   3.6355   84.194   3.5219 -2.342773 5.061703 
1 1 1    1   30   18 o  127.846   2.5363  164.664   6.4847  162.567   9.1465  166.783   9.1952  127.024   3.6003  128.667   3.5733 -1.643524 5.072525 
1 1 1    1   30   19 o  220.298   3.0139  490.814   13.279  489.020   18.797  492.600   18.762  219.889   4.2742  220.706   4.2503 -0.8171997 6.027755 
1 1 1    1   30   20 o  154.036   2.6204  239.555   8.0726  240.204   11.389  238.898   11.444  154.252   3.6916  153.820   3.7200 0.4311829 5.240853 
1 1 1    1   30   21 o   60.535   2.6953   37.028   3.2627   36.856   4.5715   37.207   4.6581   60.396   3.7846   60.675   3.8386 -0.2784538 5.390556 
1 1 1    1   30   22 o   23.907   4.3006   6.0920   2.0695   6.8794   2.9490   5.3280   2.9048   25.402   5.9104   22.411   6.2489 2.990583 8.601265 
1 1 1    1   30   23 o   36.062   3.4115   13.306   2.4510   12.186   3.5053   14.378   3.4285   34.535   5.0750   37.589   4.5605 -3.054455 6.823054 
1 1 1    1   30   24 o   76.764   2.5534   59.595   3.9159   63.342   5.5842   55.969   5.4928   79.158   3.5273   74.370   3.6929 4.787743 5.106806 
1 1 1    1   30   25 o   73.606   2.5313   54.949   3.7166   58.840   5.2197   50.948   5.2933   76.292   3.4208   70.920   3.7319 5.372917 5.062516 
1 1 1    1   30   26 o   74.622   3.6704   56.047   4.6669   54.981   5.3309   59.542   9.6554   73.654   3.6189   75.590   6.3867 -1.936401 7.340753 
1 1 1    1   30   27 o   39.321   3.3528   15.863   2.6352   15.256   3.6577   16.518   3.7999   38.539   4.7455   40.104   4.7376 -1.564907 6.705580 
1 1 1    1   30   28 o   66.835   3.4165   47.729   4.1397   50.538   5.0016   41.619   7.3764   70.524   3.5461   63.146   5.8408 7.378014 6.832973 
1 1 1    1   30   29 o   51.597   4.9758   28.057   4.8742   29.907   8.4025   27.118   5.9838   52.351   8.0252   50.843   5.8846 1.507858 9.951517 
1 1 1    1   30   30 o   28.750   4.3375   9.0361   2.4192   9.0133   3.4535   9.0582   3.3900   28.692   6.1943   28.808   6.0736 -0.1154099 8.675082 
1 1 1    1   30   31 o   69.898   4.3618   48.207   5.1529   45.089   5.8171   59.568   11.105   66.074   4.4020   73.722   7.5314 -7.648033 8.723531 
1 1 1    1   30   32 o   43.427   3.3985   19.639   2.9197   16.050   4.0164   23.661   4.2520   39.099   5.1362   47.755   4.4518 -8.656548 6.797001 
1 1 1    1   30   33 o   42.686   4.3769   18.973   3.7366   18.973   3.7366  ?   ?    42.686   4.3769  ?   ?       ?      ? 
1 1 1    1   30   34 o   13.519   3.9333   0.4907   1.8115   2.0521   2.4986  -1.2394   2.6300   15.510   5.8700   11.527   5.2371 3.983098 7.866663 
1 1 1    1   30   35 o   17.854   4.5903   3.1538   2.1196   3.0730   3.1299   3.2223   2.8806   17.856   6.6105   17.853   6.3706 0.3452301E-02 9.180624 
1 1 1    1   30   36 o   34.556   4.1221   13.487   2.6940   17.239   3.7741   9.5886   3.8468   40.360   4.6756   28.751   6.7900 11.60822 8.244137 
1 1 1    1   30   37 o   22.021   5.0528   5.6625   2.7193   7.6723   3.5600   2.8472   4.2135   25.517   6.8362   18.524   7.4425 6.992352 10.10567 
1 1 1    1   30   38 o   37.349   4.1799   15.353   3.0962   14.043   4.0706   17.151   4.7694   35.609   5.7156   39.090   6.1006 -3.480499 8.359750 
1 1 1    1   30   39 o   52.869   3.4551   30.702   3.5502   32.480   4.6162   28.128   5.5545   55.324   4.1720   50.415   5.5087 4.908695 6.910260 
1 1 1    1   30   40 o   42.311   3.8390   19.845   3.2418   19.098   4.4164   20.718   4.7736   41.537   5.3162   43.084   5.5398 -1.547169 7.677987 
1 1 1    1   30   41 o   19.596   4.9539   4.5816   2.4574   4.3678   3.3338   4.8360   3.6364   19.208   6.8536   19.985   7.1550 -0.7765350 9.907886 
1 1 1    1   30   42 o   25.727   4.7863   8.3862   3.1480   14.765   4.2633   0.7386   4.6682   35.160   6.2899   16.294   7.2160 18.86654 9.572508 
1 1 1    1   30   43 o   20.467   5.9021   5.3164   3.6286   5.1305   6.8964   5.3875   4.2670   20.623   8.9678   20.311   7.6757 0.3125172 11.80415 
1 1 1    1   30   44 o   27.025   7.1729   10.829   4.8418   7.3070   5.7033   19.918   9.1616   22.335   8.7650   31.715   11.357 -9.380184 14.34581 
1 1 1    1   31    0 o   49.970   3.8468   25.947   5.3239   25.947   5.3239   25.947   5.3239   49.970   5.4401   49.970   5.4401 -0.000000 0.000000 
1 1 1    1   31    1 o   82.764   3.1325   69.995   4.7530   71.782   5.7220   66.019   8.5366   84.589   3.3822   80.938   5.2735 3.650986 6.264911 
1 1 1    1   31    2 o   68.199   3.5895   46.816   4.8489   46.615   6.4217   47.083   7.3959   68.063   4.7175   68.336   5.4114 -0.2732773 7.179010 
1 1 1    1   31    3 o   17.590   5.1240   0.9782   2.7983   1.3818   4.7253   0.7601   3.4727   19.084   7.7987   16.096   6.6484 2.988714 10.24800 
1 1 1    1   31    4 o   71.864   3.0000   50.661   4.1777   56.875   6.9751   47.185   5.2170   75.181   4.6389   68.547   3.8054 6.633873 6.000026 
1 1 1    1   31    5 o   79.046   3.1731   64.492   4.8744   53.996   7.4419   72.379   6.4506   73.200   5.0833   84.893   3.7993 -11.69261 6.346182 
1 1 1    1   31    6 o   53.382   3.6625   28.607   3.8997   30.474   5.7809   27.047   5.2828   54.967   5.2585   51.797   5.0995 3.169861 7.325065 
1 1 1    1   31    7 o   91.428   3.0272   85.130   5.4185   78.490   8.3881   89.885   7.0983   88.267   4.7515   94.589   3.7522 -6.321732 6.054424 
1 1 1    1   31    8 o  188.098   3.1467  357.806   11.596  364.250   15.040  348.362   18.209  190.333   3.9510  185.864   4.8985 4.469131 6.293308 
1 1 1    1   31    9 f   57.465   3.1321   33.335   3.5694   27.988   4.9787   38.989   5.1200   52.685   4.7250   62.245   4.1128 -9.559902 6.264212 
1 1 1    1   31   10 o  157.363   2.6445  248.981   8.3223  253.063   11.797  244.937   11.742  158.652   3.7180  156.074   3.7616 2.578049 5.288956 
1 1 1    1   31   11 o  221.443   2.9874  493.946   13.226  512.033   18.782  476.155   18.628  225.486   4.1647  217.399   4.2842 8.087769 5.974877 
1 1 1    1   31   12 o   72.659   2.8344   53.161   4.1160   55.864   5.8594   50.529   5.7832   74.492   3.9329   70.827   4.0827 3.665054 5.668870 
1 1 1    1   31   13 o   19.277   4.9132   3.1445   2.4283   3.9387   3.5847   2.4711   3.3011   20.576   7.1296   17.977   6.7622 2.598974 9.826360 
1 1 1    1   31   14 o   20.437   4.7871   3.8252   2.4443   6.0988   3.3737   1.3130   3.5463   24.062   6.7425   16.812   6.7974 7.249916 9.574256 
1 1 1    1   31   15 o   40.159   3.4090   16.331   2.7374   16.618   3.9253   16.059   3.8194   40.500   4.8460   39.818   4.7960 0.6816292 6.818026 
1 1 1    1   31   16 o   29.308   4.4014   9.0958   2.4992   8.5347   3.4887   9.6873   3.5819   28.342   6.3178   30.273   6.1299 -1.930994 8.802895 
1 1 1    1   31   17 o   49.506   3.0094   24.773   2.9733   25.006   4.3587   24.571   4.0662   49.706   4.3844   49.305   4.1235 0.4009056 6.018874 
1 1 1    1   31   18 o  106.120   2.5106  113.613   5.3283  112.986   7.5620  114.230   7.5089  105.823   3.5729  106.416   3.5281 -0.5928116 5.021279 
1 1 1    1   31   19 o   73.896   2.6382   55.172   3.8965   55.615   5.4263   54.700   5.5989   74.217   3.6557   73.575   3.8049 0.6424713 5.276472 
1 1 1    1   31   20 o   56.007   2.7842   31.682   3.1161   30.483   4.3011   33.008   4.5207   54.896   3.9175   57.118   3.9573 -2.221546 5.568418 
1 1 1    1   31   21 o  105.742   2.4910  112.996   5.2666  115.738   7.4313  110.229   7.4650  107.047   3.4710  104.438   3.5739 2.609627 4.982052 
1 1 1    1   31   22 o   84.596   2.5248   72.412   4.2637   66.987   6.0060   77.924   6.0538   81.368   3.6906   87.825   3.4465 -6.456612 5.049663 
1 1 1    1   31   23 o   79.078   2.5492   63.272   4.0314   63.371   5.6631   63.169   5.7401   79.148   3.5776   79.008   3.6326 0.1399918 5.098501 
1 1 1    1   31   24 f   44.876   2.9381   20.435   2.6340   19.241   3.6386   21.750   3.8181   43.496   4.1826   46.255   4.1272 -2.759087 5.876108 
1 1 1    1   31   25 o   43.205   3.0475   19.047   2.6325   19.718   3.7639   18.405   3.6833   43.955   4.2815   42.455   4.3379 1.500099 6.094918 
1 1 1    1   31   26 o   49.145   3.0688   24.700   2.9880   24.617   3.9625   24.808   4.5492   49.126   4.0330   49.164   4.6266 -0.3739929E-01 6.137627 
1 1 1    1   31   27 o   68.334   2.9722   47.798   4.0480   42.732   5.6454   53.159   5.8074   64.542   4.3735   72.125   4.0259 -7.583450 5.944332 
1 1 1    1   31   28 o   43.892   5.7054   22.200   3.6448   19.922   8.7012   22.685   4.0140   40.758   10.583   47.025   4.2679 -6.267109 11.41085 
1 1 1    1   31   29 o   60.050   2.7890   36.842   3.3438   34.241   4.5859   39.796   4.8859   57.786   3.9680   62.315   3.9203 -4.529705 5.578006 
1 1 1    1   31   30 o   33.922   6.1974   11.897   3.2586   11.383   3.5055   15.164   8.8382   32.957   5.3184   34.888   11.196 -1.931503 12.39487 
1 1 1    1   31   31 f   40.167   3.4330   16.802   2.7515   18.174   4.0550   15.631   3.7459   41.676   4.8649   38.657   4.8450 3.018600 6.865964 
1 1 1    1   31   32 o   24.204   4.4893   6.5431   2.1905   7.2521   3.2995   5.9843   2.9292   25.316   6.4872   23.093   6.2076 2.223532 8.978690 
1 1 1    1   31   33 o   87.266   3.2941   78.905   5.6445   85.317   9.0029   74.752   7.2454   89.825   5.0113   84.707   4.2767 5.118309 6.588168 
1 1 1    1   31   34 o   16.291   4.4102   2.2947   1.9917   2.2304   3.0720   2.3413   2.6159   16.507   6.4419   16.075   6.0250 0.4311218 8.820380 
1 1 1    1   31   35 o   57.661   2.8736   34.716   3.3135   35.372   4.6972   34.066   4.6749   58.221   4.0339   57.100   4.0936 1.120655 5.747168 
1 1 1    1   31   36 o   38.316   3.7128   15.662   2.7955   14.735   3.5924   17.086   4.4509   37.117   4.8393   39.514   5.6320 -2.397434 7.425517 
1 1 1    1   31   37 o   22.814   4.8587   6.1912   2.3997   5.9427   3.4341   6.4284   3.3547   22.372   6.9501   23.257   6.7916 -0.8851814 9.717495 
1 1 1    1   31   38 o   31.250   4.4955   11.479   2.7082   12.241   3.7145   10.614   3.9569   32.700   5.8950   29.799   6.7887 2.900927 8.990959 
1 1 1    1   31   39 f   12.116   3.9725  -1.3851   2.0500  -1.1602   2.3870  -2.0173   4.0014   10.775   4.9221   13.457   6.2367 -2.681861 7.945013 
1 1 1    1   31   40 o   33.665   4.3621   13.538   2.8351   15.377   3.8982   11.472   4.1309   36.995   5.2685   30.336   6.9536 6.659252 8.724123 
1 1 1    1   31   41 o   47.473   3.7177   25.822   3.4212   21.219   5.1290   29.512   4.5919   42.802   5.9915   52.143   4.4032 -9.340534 7.435462 
1 1 1    1   31   42 o   20.800   5.0143   5.6492   2.5201   6.3589   3.4995   4.8848   3.6320   21.981   7.0441   19.619   7.1382 2.361826 10.02861 
1 1 1    1   31   43 o   15.880   4.9557   0.5681   3.3615  -9.2267   7.0360   3.4650   3.8264   13.986   6.9026   17.774   7.1126 -3.787886 9.911351 
1 1 1    1   32    0 o   75.802   3.0266   58.199   6.4456   58.199   6.4456   58.199   6.4456   75.802   4.2802   75.802   4.2802 -0.000000 0.000000 
1 1 1    1   32    1 f   45.080   5.6487   22.065   4.2487   19.424   8.4136   22.969   4.9224   42.468   10.050   47.691   5.1607 -5.223198 11.29736 
1 1 1    1   32    2 o   62.455   4.3954   39.397   4.8302   39.937   9.4398   39.206   5.6220   62.533   7.5479   62.378   4.5064 0.1543884 8.790781 
1 1 1    1   32    3 o  129.202   2.9555  170.642   7.4379  155.327   11.636  181.224   9.6721  124.114   4.6874  134.290   3.6012 -10.17545 5.911080 
1 1 1    1   32    4 o   88.483   3.0408   79.264   5.2337   77.022   8.3804   80.698   6.7013   87.376   4.7956   89.591   3.7399 -2.214760 6.081524 
1 1 1    1   32    5 o   19.422   5.1722   2.2697   3.0346   5.1873   3.8529  -2.4976   4.9250   22.841   7.3984   16.003   7.2299 6.837391 10.34441 
1 1 1    1   32    6 o  155.530   2.6554  243.243   8.2584  236.762   11.621  249.855   11.738  153.429   3.7872  157.630   3.7233 -4.200394 5.310874 
1 1 1    1   32    7 o   68.063   2.9647   46.664   4.0355   46.116   5.7020   47.214   5.7122   67.660   4.2137   68.466   4.1715 -0.8060608 5.929330 
1 1 1    1   32    8 o   79.222   3.2711   64.813   4.9366   68.721   6.2211   58.169   8.1123   82.645   3.7637   75.800   5.3511 6.845451 6.542199 
1 1 1    1   32    9 o   28.498   4.9723   8.6776   2.8164   7.9176   4.1626   9.3192   3.8248   27.336   7.4232   29.660   6.6176 -2.323496 9.944665 
1 1 1    1   32   10 o   54.470   3.1414   29.800   3.3977   35.199   4.9914   25.138   4.6381   59.068   4.2251   49.872   4.6500 9.196445 6.282846 
1 1 1    1   32   11 o   65.534   2.8234   43.362   3.6862   48.229   5.2552   38.649   5.1719   69.184   3.7980   61.884   4.1787 7.300175 5.646827 
1 1 1    1   32   12 o   69.674   2.7455   48.980   3.8230   51.018   5.3975   46.928   5.4155   71.143   3.7934   68.205   3.9700 2.937309 5.491014 
1 1 1    1   32   13 o   93.802   2.6008   88.818   4.8676   95.811   6.8821   81.819   6.8854   97.531   3.5282   90.072   3.8222 7.459129 5.201632 
1 1 1    1   32   14 o   90.540   2.6089   82.682   4.7226   80.638   6.7038   84.696   6.6540   89.417   3.7486   91.664   3.6296 -2.246391 5.217848 
1 1 1    1   32   15 o   59.597   2.9560   35.835   3.5183   37.653   5.1474   34.241   4.8201   61.005   4.2188   58.188   4.1418 2.817188 5.912078 
1 1 1    1   32   16 o  147.837   2.6385  220.712   7.8010  224.199   11.089  217.296   10.976  148.997   3.7212  146.678   3.7416 2.319824 5.277044 
1 1 1    1   32   17 o   73.936   2.6585   55.225   3.9312   55.441   5.5607   55.009   5.5584   74.082   3.7531   73.789   3.7664 0.2922821 5.317077 
1 1 1    1   32   18 o   78.705   2.5701   62.613   4.0413   59.477   5.7271   65.724   5.7035   76.719   3.7325   80.691   3.5342 -3.971924 5.140235 
1 1 1    1   32   19 o   59.501   2.7638   35.842   3.2863   35.618   4.5506   36.086   4.7509   59.321   3.8356   59.681   3.9802 -0.3607712 5.527531 
1 1 1    1   32   20 o  109.841   2.4727  121.957   5.4301  123.580   7.6091  120.272   7.7515  110.604   3.4398  109.077   3.5532 1.527184 4.945438 
1 1 1    1   32   21 o   53.001   2.9534   28.549   3.1281   27.873   4.4803   29.193   4.3693   52.367   4.2778   53.634   4.0732 -1.266743 5.906832 
1 1 1    1   32   22 f   83.479   2.5271   70.494   4.2174   73.335   6.0357   67.785   5.8955   85.129   3.5450   81.829   3.6023 3.300400 5.054125 
1 1 1    1   32   23 o  106.845   2.5417  115.679   5.4305  113.299   7.6032  118.159   7.7590  105.722   3.5958  107.967   3.5932 -2.244820 5.083424 
1 1 1    1   32   24 o   25.576   4.5539   7.1873   2.3337   7.9255   3.1585   6.2996   3.4633   27.075   5.9922   24.077   6.8591 2.998331 9.107854 
1 1 1    1   32   25 o   59.480   3.2335   36.323   3.8378   36.380   5.2570   36.258   5.6156   59.583   4.4115   59.377   4.7288 0.2064972 6.467046 
1 1 1    1   32   26 o   81.037   2.7607   66.590   4.4249   70.331   6.8566   63.920   5.7925   82.869   4.1371   79.206   3.6566 3.662529 5.521420 
1 1 1    1   32   27 o   61.139   3.4261   37.767   3.9716   41.488   6.9310   35.947   4.8460   63.038   5.4975   59.239   4.0903 3.799923 6.852180 
1 1 1    1   32   28 o  110.060   2.5942  123.889   5.7100  122.779   8.1018  124.985   8.0487  109.551   3.6977  110.570   3.6396 -1.018677 5.188471 
1 1 1    1   32   29 o   49.256   5.3565   27.916   4.0019   28.645   4.5010   25.166   8.7440   52.687   4.2715   45.825   9.8246 6.862209 10.71299 
1 1 1    1   32   30 o   33.261   3.9658   11.937   2.5526   14.066   3.6700   9.9416   3.5526   36.580   5.0165   29.943   6.1436 6.636665 7.931532 
1 1 1    1   32   31 o   35.860   3.9982   14.034   2.7326   13.352   4.2576   14.511   3.5633   34.570   6.3986   37.150   4.7958 -2.579269 7.996380 
1 1 1    1   32   32 o   42.255   3.4336   19.023   2.8653   16.773   4.2093   20.966   3.9113   39.692   5.3025   44.817   4.3636 -5.125763 6.867166 
1 1 1    1   32   33 o   18.876   4.5506   3.7089   2.0761   4.8800   3.0780   2.7313   2.8122   20.815   6.5998   16.938   6.2669 3.876684 9.101164 
1 1 1    1   32   34 o   29.562   4.4197   9.9327   2.5308   10.190   3.6628   9.6976   3.5007   29.899   6.3203   29.225   6.1798 0.6747093 8.839434 
1 1 1    1   32   35 o   27.426   4.7915   8.8174   2.6156   9.7253   3.8107   8.0087   3.5965   28.805   6.7296   26.048   6.8226 2.756210 9.583058 
1 1 1    1   32   36 o   18.166   4.4673   3.3150   2.1701   5.4995   2.9777   0.8408   3.1690   21.690   6.4193   14.642   6.2145 7.047973 8.934646 
1 1 1    1   32   37 o   63.602   2.8896   42.823   3.6731   42.750   5.1005   42.903   5.2939   63.611   4.0091   63.592   4.1624 0.1908112E-01 5.779128 
1 1 1    1   32   38 o   41.663   4.0439   19.543   3.3582   20.754   4.6894   18.268   4.8114   43.220   5.4250   40.105   5.9985 3.114780 8.087823 
1 1 1    1   32   39 o   20.693   5.1438   5.2952   2.6391   4.9994   3.9851   5.5263   3.5221   20.306   7.4683   21.080   7.0752 -0.7737007 10.28761 
1 1 1    1   32   40 o   17.982   4.6898   3.4587   2.3553   5.1387   3.1683   1.3832   3.5216   20.518   6.7105   15.446   6.5533 5.071785 9.379525 
1 1 1    1   32   41 o   41.939   3.4843   19.882   2.9178   18.545   4.0928   21.264   4.1609   40.364   5.0699   43.515   4.7810 -3.151691 6.968630 
1 1 1    1   32   42 o   47.460   3.4527   25.433   3.2706   24.288   4.6850   26.521   4.5678   46.207   5.0696   48.713   4.6885 -2.505920 6.905323 
1 1 1    1   33    0 o   18.292   7.3553   4.6271   5.8370   4.6271   5.8370   4.6271   5.8370   18.292   10.402   18.292   10.402 -0.000000 0.000000 
1 1 1    1   33    1 o  127.215   4.6546  164.063   11.801  147.077   16.040  184.109   17.424  120.042   6.6808  134.387   6.4830 -14.34407 9.309243 
1 1 1    1   33    2 o   26.506   6.3051   6.8927   3.9017   6.9775   5.0163   6.7628   6.2080   26.227   8.4365   26.785   9.3726 -0.5578785 12.61028 
1 1 1    1   33    3 o   77.913   4.1423   61.817   5.4242   61.924   6.1864   61.462   11.281   78.401   3.9453   77.424   7.2849 0.9767609 8.284683 
1 1 1    1   33    4 f  140.439   2.9414  198.283   8.0911  195.889   10.409  201.938   12.861  139.486   3.7313  141.391   4.5479 -1.904938 5.882704 
1 1 1    1   33    5 o   67.643   3.4121   47.213   4.4820   50.906   5.8321   41.885   7.0047   71.047   4.1044   64.239   5.4521 6.807991 6.824300 
1 1 1    1   33    6 o   69.357   3.9638   48.112   4.7232   47.377   5.4175   50.441   9.6439   68.552   3.9513   70.162   6.8726 -1.609848 7.927520 
1 1 1    1   33    7 f   96.353   2.6123   93.562   5.0305   94.659   7.0074   92.395   7.2260   96.952   3.6138   95.754   3.7732 1.197121 5.224635 
1 1 1    1   33    8 o  106.783   2.6136  114.903   5.5813  115.889   7.8713  113.906   7.9152  107.249   3.6696  106.316   3.7225 0.9330444 5.227145 
1 1 1    1   33    9 o   79.489   2.7245   63.699   4.3253   59.223   6.0467   68.388   6.1894   76.615   3.9462   82.363   3.7574 -5.748741 5.448902 
1 1 1    1   33   10 o  103.637   2.5874  108.267   5.3620  105.816   7.5744  110.729   7.5917  102.453   3.6965  104.822   3.6213 -2.368240 5.174715 
1 1 1    1   33   11 o   24.452   4.9708   6.2825   2.6005   4.8431   3.6858   7.7093   3.6695   22.034   7.2378   26.869   6.8154 -4.834360 9.941608 
1 1 1    1   33   12 o   51.879   3.1882   27.412   3.2856   25.847   4.8512   28.738   4.4657   50.457   4.8072   53.300   4.1892 -2.842907 6.376431 
1 1 1    1   33   13 o   36.116   3.8194   13.293   2.7560   14.154   3.9751   12.497   3.8245   37.248   5.3359   34.984   5.4662 2.264805 7.638737 
1 1 1    1   33   14 o   58.946   2.8690   35.212   3.3724   34.435   4.9303   35.894   4.6230   58.305   4.2280   59.588   3.8792 -1.282581 5.737942 
1 1 1    1   33   15 o   33.460   4.3398   11.563   2.7784   18.907   4.2232   5.9594   3.6893   43.106   4.8987   23.814   7.1652 19.29192 8.679684 
1 1 1    1   33   16 o   56.415   3.0698   32.719   3.4162   28.427   5.0290   36.397   4.6551   52.852   4.7576   59.978   3.8807 -7.126026 6.139575 
1 1 1    1   33   17 o   27.489   4.6018   8.0295   2.4966   9.6777   3.7086   6.6635   3.3763   30.063   6.3631   24.914   6.6497 5.149614 9.203647 
1 1 1    1   33   18 o   71.935   3.2413   54.009   4.3981   48.408   7.3657   57.112   5.4828   68.729   5.3586   75.142   3.6483 -6.413231 6.482610 
1 1 1    1   33   19 o  107.192   2.5269  116.224   5.4168  114.591   7.6638  117.854   7.6572  106.431   3.6004  107.954   3.5465 -1.522888 5.053741 
1 1 1    1   33   20 o   39.327   3.4192   15.878   2.6746   14.942   3.9168   16.696   3.6610   38.183   5.1290   40.471   4.5230 -2.288544 6.838477 
1 1 1    1   33   21 o   87.815   2.5379   78.084   4.4552   81.478   6.3887   74.871   6.2159   89.680   3.5620   85.950   3.6160 3.730087 5.075743 
1 1 1    1   33   22 o  108.378   3.0752  120.072   6.6650  121.109   9.5090  119.070   9.3446  108.827   4.3689  107.928   4.3291 0.8983917 6.150427 
1 1 1    1   33   23 o   27.077   4.7608   8.0061   2.5680   8.6706   3.7449   7.4164   3.5281   28.130   6.7355   26.024   6.7300 2.106182 9.521585 
1 1 1    1   33   24 o   42.315   3.5707   17.928   2.9293   20.993   4.9109   16.236   3.6496   44.907   5.4679   39.723   4.5938 5.183521 7.141465 
1 1 1    1   33   25 o  119.274   2.8189  145.474   6.6418  145.434   10.215  145.503   8.7419  119.052   4.2902  119.496   3.6578 -0.4440002 5.637838 
1 1 1    1   33   26 o   41.935   3.2024   18.167   2.6831   17.228   3.7911   19.109   3.7977   40.814   4.6444   43.055   4.4103 -2.240498 6.404760 
1 1 1    1   33   27 o   16.965   4.9502   1.5714   2.6043  -1.6836   5.2997   2.6078   2.9903   16.651   7.5122   17.280   6.4486 -0.6295605 9.900407 
1 1 1    1   33   28 o   41.472   3.6578   18.066   3.0049   18.125   3.9931   17.990   4.5630   41.690   4.7890   41.254   5.5304 0.4365196 7.315699 
1 1 1    1   33   29 f   21.267   5.0649   5.1578   2.7259   6.8175   3.0889  -0.6861   5.7961   24.649   6.2533   17.884   7.9693 6.765673 10.12983 
1 1 1    1   33   30 o   44.851   3.6494   21.366   3.2649   19.699   4.6208   23.028   4.6139   42.994   5.3738   46.709   4.9390 -3.715092 7.298720 
1 1 1    1   33   31 o   15.857   4.3312   1.8434   2.0168   3.1516   2.8460   0.5237   2.8585   17.764   6.3329   13.949   5.9103 3.815635 8.662423 
1 1 1    1   33   32 o   52.646   3.1698   29.677   3.2703   25.813   4.9130   32.752   4.3821   49.195   4.9935   56.098   3.9058 -6.903030 6.339565 
1 1 1    1   33   33 o   39.776   3.3519   16.750   2.6540   19.051   3.8533   14.673   3.6606   42.466   4.5370   37.087   4.9352 5.379036 6.703769 
1 1 1    1   33   34 o   26.642   4.9939   8.4687   2.6935   8.4526   3.6070   8.4889   4.0499   26.778   6.7359   26.507   7.3744 0.2717743 9.987720 
1 1 1    1   33   35 o   35.810   3.9929   14.398   2.7724   15.252   3.7906   13.416   4.0654   37.475   5.0575   34.145   6.1802 3.330078 7.985814 
1 1 1    1   33   36 o   30.449   4.9754   11.409   2.9216   12.155   3.7166   10.203   4.7265   32.565   5.9256   28.334   7.9941 4.230852 9.950781 
1 1 1    1   33   37 o   19.463   4.8204   4.3227   2.3123   3.9763   3.1058   4.7536   3.4635   18.778   6.6235   20.148   7.0054 -1.370138 9.640845 
1 1 1    1   33   38 o   28.011   4.3882   9.3679   2.5611   14.430   3.7566   4.9715   3.5009   35.846   5.2400   20.177   7.0404 15.66866 8.776364 
1 1 1    1   33   39 o   21.014   5.3639   2.7456   2.9194  -0.5688   3.4213   11.623   5.5992   13.375   6.0351   28.654   8.8692 -15.27833 10.72780 
1 1 1    1   33   40 o   24.235   5.6422   8.0371   3.0183   7.6183   3.6014   9.0256   5.5327   24.043   7.0419   24.426   8.8177 -0.3827400 11.28448 
1 1 1    1   33   41 o   43.445   4.9183   23.704   3.8359   23.739   4.6834   23.631   6.6857   45.616   5.1335   41.274   8.3909 4.342438 9.836605 
1 1 1    1   34    0 o  113.667   3.2458  130.613   10.398  130.613   10.398  130.613   10.398  113.667   4.5903  113.667   4.5903 -0.000000 0.000000 
1 1 1    1   34    1 o   75.081   3.8005   57.046   5.1731   57.950   9.6396   56.680   6.1306   75.238   6.4061   74.924   4.0912 0.3133392 7.601067 
1 1 1    1   34    2 o   69.099   3.8504   47.892   4.7336   50.072   9.1578   47.097   5.5296   69.896   6.5511   68.303   4.0478 1.592766 7.700745 
1 1 1    1   34    3 o   96.994   3.0351   97.125   5.7228   84.871   8.8701  105.863   7.4902   91.499   4.8471  102.490   3.6541 -10.99176 6.070169 
1 1 1    1   34    4 o   16.098   4.9109  -0.1674   2.8343  -1.4542   4.6974   0.5693   3.5542   16.272   7.2183   15.924   6.6607 0.3476105 9.821870 
1 1 1    1   34    5 f  110.225   3.1007  123.336   6.6436  120.991   10.682  124.815   8.4843  109.214   4.8902  111.236   3.8136 -2.021324 6.201433 
1 1 1    1   34    6 o  134.564   2.9801  182.009   7.8864  188.689   12.428  177.507   10.204  136.498   4.5525  132.630   3.8468 3.867691 5.960104 
1 1 1    1   34    7 o   46.125   5.7920   23.686   4.0439   24.410   4.5101   20.713   9.1333   49.078   4.5948   43.171   10.634 5.907787 11.58405 
1 1 1    1   34    8 o   67.958   3.3399   47.017   4.2868   47.327   5.2722   46.411   7.3642   68.457   3.8507   67.459   5.4582 0.9980316 6.679822 
1 1 1    1   34    9 o   71.043   3.2929   48.783   4.4736   43.475   5.4567   59.663   7.8127   65.539   4.1630   76.547   5.1032 -11.00814 6.585797 
1 1 1    1   34   10 o   88.323   3.2423   79.715   5.6762   84.060   7.6720   74.460   8.4372   91.104   4.2106   85.543   4.9316 5.560822 6.484554 
1 1 1    1   34   11 o  139.408   2.9898  195.407   8.1370  190.343   10.373  203.510   13.121  137.257   3.7786  141.559   4.6343 -4.302902 5.979527 
1 1 1    1   34   12 o   96.010   3.0272   94.795   5.5864   98.848   7.0813   88.117   9.0906   98.959   3.5779   93.061   4.8842 5.898170 6.054488 
1 1 1    1   34   13 o   54.549   3.5851   30.633   3.7646   31.474   4.7621   29.232   6.1473   55.710   4.2740   53.387   5.7572 2.322506 7.170286 
1 1 1    1   34   14 o   67.013   3.1839   45.176   4.1243   43.823   5.1703   47.543   6.8389   65.780   3.9300   68.246   5.0104 -2.466507 6.367861 
1 1 1    1   34   15 o   51.546   3.1627   27.160   3.2397   25.527   4.7668   28.562   4.4164   50.041   4.7630   53.052   4.1624 -3.011005 6.325429 
1 1 1    1   34   16 o   78.664   2.7059   62.725   4.2516   59.080   6.0134   66.368   6.0120   76.348   3.9382   80.980   3.7120 -4.632729 5.411839 
1 1 1    1   34   17 o  115.161   2.5735  134.023   5.9227  141.234   8.5535  127.381   8.2091  118.140   3.6201  112.182   3.6589 5.957779 5.147069 
1 1 1    1   34   18 o   57.921   2.9308   33.894   3.3742   39.616   4.9670   28.991   4.5979   62.471   3.9755   53.371   4.3075 9.099613 5.861620 
1 1 1    1   34   19 o  147.290   2.6893  220.208   7.9215  221.117   11.281  219.323   11.126  147.579   3.8221  147.000   3.7843 0.5784454 5.378618 
1 1 1    1   34   20 o  113.798   3.1375  132.562   7.1380  136.009   10.058  129.064   10.132  115.334   4.3604  112.262   4.5125 3.071045 6.275016 
1 1 1    1   34   21 o   97.627   3.1177   97.640   6.0757  105.382   8.6537   90.114   8.5323  101.520   4.2620   93.734   4.5514 7.786453 6.235381 
1 1 1    1   34   22 o   65.065   2.9756   43.427   3.8021   42.869   5.9435   43.814   4.9467   64.562   4.6030   65.569   3.7721 -1.006691 5.951151 
1 1 1    1   34   23 o   49.743   3.1524   25.657   3.0836   20.293   4.3383   31.135   4.3838   44.301   4.8964   55.185   3.9719 -10.88385 6.304836 
1 1 1    1   34   24 o   19.031   4.2736   3.0563   2.1468   6.6751   3.0620  -0.4424   3.0108   24.663   6.2078   13.399   5.8752 11.26408 8.547178 
1 1 1    1   34   25 o   95.406   2.5940   93.131   4.9470   96.439   6.9868   89.806   7.0055   97.147   3.5960   93.665   3.7396 3.481972 5.188074 
1 1 1    1   34   26 f   36.766   5.0812   14.948   3.1895   14.982   6.3516   14.937   3.6883   35.659   8.9197   37.872   4.8694 -2.213345 10.16230 
1 1 1    1   34   27 o   52.498   3.3383   29.151   3.4323   30.964   4.5199   26.680   5.2752   54.715   4.1304   50.281   5.2457 4.434193 6.676638 
1 1 1    1   34   28 o   45.721   4.1221   19.435   3.4782   14.923   4.0710   31.634   6.6936   37.432   5.4378   54.010   6.1966 -16.57763 8.244267 
1 1 1    1   34   29 o   83.689   2.8287   71.833   4.7044   79.482   7.1659   66.039   6.2366   87.493   4.0951   79.886   3.9035 7.606293 5.657472 
1 1 1    1   34   30 o   18.583   5.0598   3.2129   2.6785   4.6685   2.9536  -3.5283   6.3562   20.463   6.4627   16.704   7.7872 3.758438 10.11967 
1 1 1    1   34   31 o   31.918   5.3668   10.688   3.0422   8.9925   3.5085   15.827   6.1073   28.029   6.3972   35.808   8.6190 -7.778696 10.73364 
1 1 1    1   34   32 f   29.444   5.6306   11.333   3.4427   13.042   4.1360   7.4792   6.2119   33.848   6.3441   25.040   9.3042 8.808542 11.26125 
1 1 1    1   34   33 o   23.358   5.3570   3.8151   2.7548   1.0121   3.1459   13.032   5.7045   14.857   6.2429   31.859   8.7072 -17.00215 10.71394 
1 1 1    1   34   34 o   47.240   5.9784   30.629   4.1528   32.638   4.6546   22.792   9.1941   55.481   4.1948   38.999   11.197 16.48172 11.95672 
1 1 1    1   34   35 o   23.713   6.3266   5.4368   3.2118   4.3802   3.5023   11.025   8.0547   19.722   7.0259   27.704   10.523 -7.981236 12.65325 
1 1 1    1   34   36 o   41.412   4.7300   19.134   3.7621   16.666   4.6137   24.030   6.4988   38.199   6.0391   44.626   7.2815 -6.427010 9.459956 
1 1 1    1   34   37 o   23.177   5.4598   4.5003   2.6305   2.2185   2.9486   13.396   5.8222   15.716   6.2595   30.637   8.9473 -14.92171 10.91950 
1 1 1    1   34   38 o   21.395   5.4450   5.9422   3.0199   6.9689   3.4670   2.7139   6.1477   23.557   6.9124   19.234   8.4149 4.323528 10.88993 
1 1 1    1   34   39 o   16.932   5.1165   2.1953   3.1971   3.9303   3.8144  -1.9022   5.8618   18.339   7.1740   15.524   7.2973 2.814997 10.23310 
1 1 1    1   34   40 o   28.280   5.7894   11.725   3.4610   12.398   4.1866   10.274   6.1509   31.087   6.9148   25.473   9.2872 5.613037 11.57875 
1 1 1    1   35    0 o   52.974   4.1886   29.436   6.1400   29.436   6.1400   29.436   6.1400   52.974   5.9236   52.974   5.9236 -0.000000 0.000000 
1 1 1    1   35    1 o   42.980   4.7502   19.382   3.8206   27.600   5.6546   12.478   5.1825   51.994   5.4377   33.967   7.7904 18.02674 9.500483 
1 1 1    1   35    2 o   92.169   3.0097   85.745   5.4630   87.777   8.5455   84.341   7.1043   92.992   4.5947   91.346   3.8887 1.645813 6.019424 
1 1 1    1   35    3 o   46.203   3.9417   21.643   3.5839   22.821   5.6536   20.851   4.6339   47.168   5.9931   45.239   5.1216 1.928871 7.883440 
1 1 1    1   35    4 o  138.290   2.9339  193.648   7.9886  193.449   12.431  193.787   10.427  138.080   4.5013  138.501   3.7642 -0.4209595 5.867727 
1 1 1    1   35    5 o   46.071   3.6074   21.319   3.2304   22.912   5.3047   20.380   4.0727   47.332   5.6038   44.810   4.5444 2.521164 7.214839 
1 1 1    1   35    6 o   64.898   4.1973   46.972   4.2506   37.005   9.1349   49.726   4.8021   59.576   7.6666   70.220   3.4193 -10.64410 8.394596 
1 1 1    1   35    7 f   67.258   4.1458   47.583   4.8256   43.841   9.4094   48.918   5.6211   64.986   7.2396   69.530   4.0423 -4.543449 8.291631 
1 1 1    1   35    8 o   59.497   3.7442   36.151   4.4333   35.945   6.5930   36.322   5.9897   59.280   5.5609   59.715   5.0153 -0.4351044 7.488428 
1 1 1    1   35    9 o   28.271   5.3559   9.0599   3.0824   6.2094   5.3607   10.468   3.7675   25.158   8.7184   31.384   6.2235 -6.225872 10.71183 
1 1 1    1   35   10 o  105.058   3.0878  112.919   6.1924  109.145   10.346  115.025   7.7300  103.431   5.0013  106.685   3.6228 -3.253853 6.175610 
1 1 1    1   35   11 o   65.191   3.4077   43.468   4.3342   42.675   6.8974   43.986   5.5716   64.555   5.3422   65.827   4.2320 -1.271782 6.815384 
1 1 1    1   35   12 o   96.645   3.0429   94.681   5.7257   93.982   7.2967   95.800   9.2368   96.353   3.7864   96.937   4.7643 -0.5841370 6.085722 
1 1 1    1   35   13 o  108.556   3.0288  120.070   6.3557  121.085   8.0419  118.381   10.373  109.395   3.6756  107.718   4.8151 1.677345 6.057681 
1 1 1    1   35   14 o   47.073   3.9045   22.540   3.6092   21.613   4.6412   23.958   5.7408   45.965   5.0487   48.182   5.9574 -2.217636 7.808924 
1 1 1    1   35   15 o   40.271   4.6302   17.200   3.5296   17.557   4.5197   16.642   5.6510   41.326   5.4684   39.217   7.4734 2.108932 9.260355 
1 1 1    1   35   16 o  102.751   3.3711  107.807   6.9216  111.403   10.047  104.560   9.5489  104.357   4.8139  101.144   4.7205 3.212326 6.742159 
1 1 1    1   35   17 o   34.163   4.9711   12.498   3.1902   11.929   4.0078   13.481   5.2703   33.352   6.2394   34.973   7.7405 -1.620373 9.942161 
1 1 1    1   35   18 o   29.920   6.3614   10.075   3.8703   10.504   4.4889   8.8325   7.6396   30.839   7.3681   29.002   10.372 1.837582 12.72279 
1 1 1    1   35   19 o   74.760   5.1410   66.995   6.3158   76.029   7.4748   44.448   11.808   86.192   4.3362   63.329   9.3229 22.86214 10.28200 
1 1 1    1   35   20 o   37.219   4.7629   15.434   3.1696   16.299   3.8401   13.585   5.6144   39.750   4.8303   34.687   8.2102 5.062862 9.525702 
1 1 1    1   35   21 o   21.343   5.6671   3.1037   2.9432   1.8169   3.3951   6.9960   5.9046   16.852   6.7152   25.834   9.1306 -8.982851 11.33412 
1 1 1    1   35   22 o   28.497   5.3659   7.7082   2.8728   5.7462   3.3456   13.215   5.6051   22.955   6.8064   34.039   8.2972 -11.08349 10.73182 
1 1 1    1   35   23 f   65.693   3.5011   43.691   4.3076   41.501   5.1917   48.530   7.7168   63.539   4.0855   67.848   5.6868 -4.309353 7.002245 
1 1 1    1   35   24 o   31.994   5.5439   11.176   3.2323   10.528   3.7880   12.911   6.1986   30.921   6.3436   33.067   9.0938 -2.145845 11.08776 
1 1 1    1   35   25 o   48.595   5.0059   26.464   4.6584   29.374   6.3087   22.975   6.9078   52.401   6.0196   44.788   8.0000 7.613396 10.01176 
1 1 1    1   35   26 o   51.713   3.9928   29.589   3.8005   31.716   4.6762   25.449   6.5229   55.275   4.2299   48.152   6.7733 7.123360 7.985553 
1 1 1    1   35   27 o   19.237   5.9303   1.6174   2.5224   1.5127   2.6254   2.8732   9.0953   14.866   5.9111   23.608   10.283 -8.741878 11.86057 
1 1 1    1   35   28 o   47.973   4.6838   26.315   4.0166   27.963   4.9453   23.120   6.8855   51.517   4.7996   44.428   8.0446 7.088753 9.367576 
1 1 1    1   35   29 o   27.523   5.4369   9.6233   3.0053   10.573   3.4498   6.6343   6.1204   30.773   5.8172   24.272   9.1869 6.501007 10.87377 
1 1 1    1   35   30 o   41.251   4.6835   18.637   3.2979   18.018   3.8334   20.399   6.4692   41.271   4.6442   41.231   8.1347 0.4013443E-01 9.367085 
1 1 1    1   35   31 o   20.365   5.2100   2.8627   2.2802   1.5643   2.5293   8.4963   5.2688   14.613   5.8046   26.118   8.6536 -11.50495 10.42007 
1 1 1    1   35   32 o   32.010   5.4878   12.729   3.3219   13.158   3.9293   11.654   6.2194   34.513   5.6924   29.507   9.3841 5.005589 10.97565 
1 1 1    1   35   33 o   25.781   6.3221   6.2142   3.3295   4.1343   3.7027   14.999   7.6098   19.477   7.1941   32.086   10.398 -12.60828 12.64410 
1 1 1    1   35   34 o   22.018   5.8087   5.6585   3.3171   5.6824   4.0343   5.6086   5.8280   21.790   7.5622   22.246   8.8191 -0.4562607 11.61738 
1 1 1    1   35   35 o   49.561   3.5891   27.262   3.5065   28.297   4.6593   25.909   5.3251   51.102   4.5588   48.019   5.5447 3.082733 7.178198 
1 1 1    1   35   36 o   51.514   3.2420   29.263   3.3135   32.274   4.6096   26.043   4.7665   54.621   4.2196   48.408   4.9232 6.212456 6.484066 
1 1 1    1   35   37 o   19.063   4.8261   4.2882   2.3392   4.5945   3.3414   3.9938   3.2759   19.535   6.8723   18.590   6.7777 0.9447155 9.652214 
1 1 1    1   35   38 o   32.547   4.3351   12.928   2.7412   15.433   3.8952   10.471   3.8584   36.583   5.3239   28.512   6.8431 8.070414 8.670130 
1 1 1    1   35   39 o   25.694   5.0272   8.6747   2.6649   9.4542   3.9499   8.0233   3.6105   26.673   7.2256   24.714   6.9914 1.959017 10.05432 
1 1 1    1   36    0 o   67.101   3.5965   46.243   6.7481   46.243   6.7481   46.243   6.7481   67.101   5.0862   67.101   5.0862 -0.000000 0.000000 
1 1 1    1   36    1 o   68.154   3.3929   47.295   4.6214   47.399   6.4189   47.182   6.6591   68.256   4.7021   68.052   4.8927 0.2043076 6.785886 
1 1 1    1   36    2 o   89.377   2.9569   80.834   5.0095   81.485   8.5896   80.498   6.1668   89.455   4.8011   89.300   3.4529 0.1553345 5.913764 
1 1 1    1   36    3 o   50.271   3.9102   27.049   3.6957   30.174   4.6847   21.899   6.0139   54.528   4.2957   46.013   6.5350 8.514771 7.820423 
1 1 1    1   36    4 o   76.201   2.8164   58.838   4.2897   56.406   6.0588   61.283   6.0744   74.603   4.0607   77.800   3.9039 -3.197533 5.632875 
1 1 1    1   36    5 o   69.477   3.1770   50.217   4.2695   54.542   5.5388   43.885   6.7021   73.419   3.7720   65.536   5.1133 7.882980 6.354049 
1 1 1    1   36    6 o   78.178   3.2568   62.204   5.0915   60.717   7.1540   63.730   7.2479   77.223   4.6320   79.133   4.5796 -1.909134 6.513653 
1 1 1    1   36    7 o   61.522   3.4393   38.653   4.2258   39.508   5.8644   37.731   6.0946   62.267   4.7091   60.776   5.0140 1.491737 6.878674 
1 1 1    1   36    8 o   54.324   3.5623   30.465   3.8271   27.216   5.6402   33.237   5.2100   51.507   5.4752   57.142   4.5588 -5.634815 7.124637 
1 1 1    1   36    9 o  156.557   3.2831  250.051   10.257  231.101   14.501  269.029   14.511  150.501   4.8174  162.612   4.4619 -12.11099 6.566245 
1 1 1    1   36   10 o  135.814   2.8963  186.853   7.7418  189.265   12.103  185.182   10.072  136.380   4.4372  135.247   3.7235 1.132706 5.792511 
1 1 1    1   36   11 o   62.011   4.5615   42.878   4.6879   34.303   9.2999   45.799   5.4280   56.849   8.1795   67.173   4.0403 -10.32491 9.122999 
1 1 1    1   36   12 o   51.182   5.3725   30.258   4.3222   23.816   8.7485   32.338   4.9713   46.016   9.7979   56.349   4.4111 -10.33326 10.74507 
1 1 1    1   36   13 o   95.954   3.9459   98.171   6.4786   88.327   12.743  101.602   7.5235   91.811   6.9396  100.098   3.7581 -8.286674 7.891864 
1 1 1    1   36   14 o   75.954   4.0959   60.363   5.1679   58.630   10.811   60.877   5.8837   74.485   7.2572   77.423   3.7997 -2.938568 8.191765 
1 1 1    1   36   15 o   37.767   7.0201   0.0000   0.0000  ?   ?    15.498   5.1043  ?   ?    37.767   7.0201      ?      ? 
1 1 1    1   36   16 o   97.372   4.3349  101.859   7.5818   92.569   13.846  105.837   9.0610   93.100   7.4362  101.643   4.4572 -8.542770 8.669744 
1 1 1    1   36   17 o  110.637   3.9467  121.060   8.0117  143.346   15.102  112.331   9.4514  116.643   6.4735  104.631   4.5166 12.01247 7.893372 
1 1 1    1   36   18 o   87.673   3.1591   81.042   5.2571   71.776   8.6468   86.476   6.6214   83.175   5.1980   92.171   3.5919 -8.995262 6.318290 
1 1 1    1   36   19 f   88.727   3.1665   83.095   5.3292   73.472   8.7718   88.724   6.7093   84.111   5.2145   93.343   3.5939 -9.232269 6.333000 
1 1 1    1   36   20 o   15.301   4.4269   0.7402   2.2932   2.5566   2.9760  -1.9149   3.5981   17.249   6.4339   13.353   6.0824 3.895732 8.853857 
1 1 1    1   36   21 o   81.476   2.7101   68.021   4.4159   67.173   6.2460   68.869   6.2440   80.955   3.8577   81.996   3.8075 -1.041573 5.420187 
1 1 1    1   36   22 o   50.053   3.2287   26.092   3.2064   22.670   4.5692   29.413   4.5008   46.671   4.8950   53.434   4.2115 -6.762863 6.457418 
1 1 1    1   36   23 o   28.334   4.3467   8.8759   2.4027   7.0501   3.3333   10.851   3.4665   25.089   6.5666   31.579   5.6970 -6.489843 8.693465 
1 1 1    1   36   24 o   44.309   4.1716   19.096   3.4136   26.554   6.5140   16.273   4.0081   49.333   6.6021   39.286   5.1012 10.04698 8.343266 
1 1 1    1   36   25 o   48.956   3.2343   25.195   3.1398   21.510   4.4278   28.921   4.4531   45.177   4.9005   52.734   4.2222 -7.556507 6.468550 
1 1 1    1   36   26 o   20.533   5.7634   3.5987   3.0200   3.7563   3.3454   2.9050   7.0200   19.220   6.8646   21.847   9.2598 -2.627596 11.52682 
1 1 1    1   36   27 o   16.585   4.4911   2.3600   2.0729   2.5985   3.1545   2.1788   2.7501   17.167   6.5667   16.002   6.1284 1.164698 8.982167 
1 1 1    1   36   28 f   14.745   4.4399   0.6334   2.2992   0.6987   3.1794   0.5618   3.3289   14.686   6.2286   14.804   6.3289 -0.1175756 8.879772 
1 1 1    1   36   29 f   50.595   3.1121   27.021   3.1404   29.185   4.4377   24.851   4.4447   52.739   4.2073   48.452   4.5868 4.287102 6.224111 
1 1 1    1   36   30 o   13.143   4.0204   0.1010   1.9408  -0.4155   2.6203   0.7287   2.8887   12.208   5.4064   14.078   5.9520 -1.869798 8.040810 
1 1 1    1   36   31 o   28.778   4.6302   9.9672   2.6822   12.182   3.5954   7.1875   4.0278   33.322   5.3948   24.234   7.5266 9.088161 9.260324 
1 1 1    1   36   32 o   27.227   4.7885   8.9618   2.6056   9.7957   3.5561   7.9951   3.8288   28.899   6.3263   25.555   7.1901 3.343111 9.577046 
1 1 1    1   36   33 o   25.557   4.9346   7.8412   2.6310   10.097   3.9069   5.9691   3.5590   28.913   6.8522   22.202   7.1026 6.711159 9.869108 
1 1 1    1   36   34 o   17.594   4.7202   3.1872   2.3416   4.2516   3.2119   1.9797   3.4211   19.110   6.7362   16.079   6.6141 3.030104 9.440434 
1 1 1    1   36   35 o   24.963   5.0352   7.6955   2.6395   5.9688   3.4480   10.140   4.1024   21.781   6.9933   28.145   7.2462 -6.364353 10.07039 
1 1 1    1   36   36 o   15.823   4.4880   1.8049   2.2851  -0.2533   3.1798   4.0029   3.2860   13.138   5.8774   18.508   6.7842 -5.369926 8.976012 
1 1 1    1   36   37 o   20.040   4.8192   4.9226   2.4697   2.4838   3.4808   7.3950   3.5046   16.322   6.6855   23.759   6.9428 -7.437780 9.638359 
1 1 1    1   36   38 o   23.815   4.2147   7.1594   2.4028   11.528   3.2880   2.1524   3.5200   31.695   5.1870   15.935   6.6445 15.75989 8.429389 
1 1 1    1   37    0 o   39.530   4.0859   16.456   4.3971   16.456   4.3971   16.456   4.3971   39.530   5.7783   39.530   5.7783 -0.000000 0.000000 
1 1 1    1   37    1 o   92.362   2.7016   86.532   4.9827   89.484   6.9367   83.386   7.1619   94.032   3.6885   90.693   3.9484 3.339211 5.403233 
1 1 1    1   37    2 o   45.127   3.9328   21.010   3.4630   20.505   5.4965   21.342   4.4594   44.536   6.1709   45.717   4.8772 -1.181465 7.865536 
1 1 1    1   37    3 o   57.931   3.5469   35.255   3.7658   31.830   6.6650   36.861   4.5641   55.533   6.0010   60.329   3.7827 -4.796867 7.093724 
1 1 1    1   37    4 o   24.518   5.1552   6.4394   2.8788   3.3732   4.3481   8.8325   3.8414   20.456   7.7432   28.580   6.8081 -8.123968 10.31049 
1 1 1    1   37    5 o   21.893   5.5804   4.4643   3.1121   5.3176   3.8923   2.9519   5.1819   22.767   7.4378   21.019   8.3212 1.748009 11.16083 
1 1 1    1   37    6 o  170.165   3.1075  294.029   10.357  291.248   13.337  298.255   16.439  169.449   3.9355  170.880   4.8101 -1.430557 6.214917 
1 1 1    1   37    7 o   57.668   3.4699   34.601   3.8523   36.466   4.9134   31.624   6.2061   59.914   4.1003   55.422   5.5989 4.491982 6.939775 
1 1 1    1   37    8 o   35.733   4.5845   13.619   3.1772   14.790   4.3338   12.259   4.6718   37.863   5.7230   33.602   7.1637 4.260994 9.168982 
1 1 1    1   37    9 o   34.793   5.0513   14.039   3.3078   16.805   4.1638   9.3072   5.4460   40.461   5.1454   29.124   8.6940 11.33739 10.10250 
1 1 1    1   37   10 o   28.570   4.6444   9.3736   2.8199   13.586   3.7266   3.7310   4.3132   36.356   5.1251   20.783   7.7469 15.57331 9.288772 
1 1 1    1   37   11 o   57.181   3.4559   34.567   3.8203   39.065   5.0374   28.478   5.8610   61.922   4.0675   52.441   5.5882 9.481159 6.911818 
1 1 1    1   37   12 o   37.029   5.0121   14.949   3.5950   10.231   5.0042   19.981   5.1679   30.265   8.1035   43.792   5.9006 -13.52648 10.02417 
1 1 1    1   37   13 o   28.914   5.9021   9.3252   3.5977   9.2123   4.9358   9.4532   5.2550   28.742   8.1884   29.086   8.5023 -0.3441677 11.80417 
1 1 1    1   37   14 o   19.126   5.5359   1.6227   3.2682   3.4571   5.4180   0.5734   4.0977   21.571   8.5185   16.680   7.0724 4.891603 11.07177 
1 1 1    1   37   15 o   59.423   3.5326   36.617   4.1294   35.901   6.4053   37.126   5.4017   58.738   5.4524   60.109   4.4933 -1.370956 7.065300 
1 1 1    1   37   16 o   47.543   3.6016   23.055   3.3822   25.836   5.3100   21.156   4.3873   49.837   5.3274   45.249   4.8480 4.588032 7.203134 
1 1 1    1   37   17 o   46.863   3.8257   22.785   3.5780   24.526   5.2685   21.295   4.8745   48.511   5.4302   45.216   5.3903 3.295074 7.651309 
1 1 1    1   37   18 o   56.002   4.6377   32.982   4.3319   34.367   9.1213   32.579   4.9225   55.766   8.1781   56.238   4.3765 -0.4716606 9.275497 
1 1 1    1   37   19 o   19.842   5.8281   2.5528   3.3129  -2.5997   8.2830   3.5340   3.6147   20.272   9.2326   19.411   7.1153 0.8617420 11.65624 
1 1 1    1   37   20 o   38.397   6.3129   18.105   3.9386   14.758   9.3768   18.822   4.3400   34.348   11.544   42.445   5.1126 -8.096237 12.62577 
1 1 1    1   37   21 f   33.567   6.2732   13.825   3.5482   10.689   9.4664   14.337   3.8272   30.199   11.427   36.935   5.1811 -6.735907 12.54648 
1 1 1    1   37   22 o   46.894   6.1036   26.021   4.1020   24.937   9.9987   26.240   4.4980   43.604   11.355   50.185   4.4814 -6.580956 12.20726 
1 1 1    1   37   23 o   47.847   5.9110   26.123   4.1703   27.503   9.8694   25.823   4.6013   46.054   10.876   49.641   4.6345 -3.586868 11.82202 
1 1 1    1   37   24 o   50.305   5.2643   28.087   3.9956   29.594   9.0842   27.726   4.4490   49.040   9.6045   51.571   4.3135 -2.530857 10.52868 
1 1 1    1   37   25 o   24.179   7.3111   4.3386   6.2775   4.5357   8.6135   4.1153   9.1678   24.133   10.244   24.225   10.434 -0.9186554E-01 14.62225 
1 1 1    1   37   26 o   30.905   6.0839   0.0000   0.0000  ?   ?    10.762   3.6265  ?   ?    30.905   6.0839      ?      ? 
1 1 1    1   37   27 o   30.731   6.2809   6.3306   2.8935   23.422   8.9506   4.3361   3.0577   41.641   10.693   19.821   6.5923 21.81987 12.56182 
1 1 1    1   37   28 o   22.877   6.2857   1.5213   2.5510   15.469   8.8952   0.2714   2.6628   32.649   11.239   13.105   5.6332 19.54453 12.57148 
1 1 1    1   37   29 o   59.331   5.0592   0.0000   0.0000  ?   ?    38.099   6.0034  ?   ?    59.331   5.0592      ?      ? 
1 1 1    1   37   30 o   38.797   5.9391   0.0000   0.0000  ?   ?    16.891   4.6084  ?   ?    38.797   5.9391      ?      ? 
1 1 1    1   37   31 o   38.735   6.4259   17.725   3.6449   23.125   9.9795   16.894   3.9154   38.043   11.854   39.426   4.9655 -1.382523 12.85176 
1 1 1    1   37   32 o   19.440   5.7715   3.2672   2.7229   1.9069   9.0173   3.4037   2.8562   21.190   9.6458   17.691   6.3405 3.499130 11.54310 
1 1 1    1   37   33 o   15.276   6.3886   0.0000   0.0000  ?   ?    1.5378   3.2690  ?   ?    15.276   6.3886      ?      ? 
1 1 1    1   37   34 o   28.361   6.7691   9.1875   3.4996   18.425   9.2959   7.6622   3.7775   32.226   11.450   24.496   7.2240 7.730619 13.53821 
1 1 1    1   37   35 o   34.122   4.9217   14.802   3.2424   15.348   4.4957   14.211   4.6808   35.136   6.6398   33.109   7.2667 2.026924 9.843374 
1 1 1    1   37   36 o   11.007   3.6916  -2.6119   2.1934  -3.1875   3.1094  -2.0417   3.0946   10.642   5.1027   11.373   5.3362 -0.7300510 7.383242 
1 1 1    1   37   37 o   24.163   5.1736   7.9500   2.7364   9.0079   3.8800   6.9031   3.8598   25.865   7.2253   22.461   7.4067 3.404573 10.34717 
1 1 1    1   38    0 o   67.283   3.1228   46.302   5.8905   46.302   5.8905   46.302   5.8905   67.283   4.4163   67.283   4.4163 -0.000000 0.000000 
1 1 1    1   38    1 o   22.057   5.3568   4.4862   3.0119   1.8705   4.2515   7.1215   4.2674   18.434   7.4471   25.679   7.7021 -7.244600 10.71362 
1 1 1    1   38    2 o   63.529   2.9568   41.154   3.7465   37.546   5.2807   44.811   5.3161   60.674   4.3517   66.384   4.0040 -5.709949 5.913511 
1 1 1    1   38    3 o   60.095   4.5823   39.566   4.6574   34.034   9.1633   41.493   5.4080   56.383   8.1260   63.806   4.2378 -7.422955 9.164633 
1 1 1    1   38    4 o  119.196   2.7764  141.603   6.3313  154.283   10.833  135.026   7.8025  122.911   4.4070  115.481   3.3782 7.429588 5.552830 
1 1 1    1   38    5 o   62.160   3.0440   39.437   3.7816   41.505   5.3951   37.440   5.3021   63.784   4.2293   60.537   4.3792 3.246571 6.088033 
1 1 1    1   38    6 f   70.824   3.2259   51.620   4.4687   52.610   5.7839   50.153   7.0386   71.857   4.0246   69.790   5.0427 2.066544 6.451815 
1 1 1    1   38    7 o   26.122   4.9221   7.4559   2.7024   9.8817   3.8240   5.0356   3.8197   30.138   6.5282   22.107   7.3681 8.031096 9.844104 
1 1 1    1   38    8 f   86.989   2.6930   77.023   4.6838   77.509   6.5567   76.517   6.6931   87.290   3.7557   86.688   3.8605 0.6023636 5.385974 
1 1 1    1   38    9 f   89.601   3.0532   82.122   5.4122   82.221   8.2798   82.048   7.1515   89.499   4.6257   89.703   3.9862 -0.2042389 6.106302 
1 1 1    1   38   10 o   32.876   5.4163   12.002   3.5037   13.578   5.0417   10.530   4.8726   35.065   7.4172   30.687   7.8951 4.378042 10.83269 
1 1 1    1   38   11 o   29.462   5.5759   9.6921   3.4702   6.4546   4.8886   12.980   4.9269   24.705   8.3356   34.220   7.4081 -9.514950 11.15174 
1 1 1    1   38   12 f   51.259   4.1935   27.443   4.0521   27.198   4.9634   27.934   7.0167   51.319   4.8358   51.199   6.8524 0.1202888 8.386922 
1 1 1    1   38   13 o   30.491   5.0423   10.335   3.0141   10.489   4.0855   10.151   4.4650   30.849   6.8046   30.133   7.4429 0.7159824 10.08464 
1 1 1    1   38   14 f   61.475   3.3418   39.056   4.0915   39.664   5.5664   38.341   6.0343   62.092   4.4824   60.859   4.9577 1.233791 6.683586 
1 1 1    1   38   15 o   41.135   4.1624   17.365   3.3587   15.597   4.2747   20.216   5.4295   38.591   5.5385   43.680   6.2151 -5.089504 8.324795 
1 1 1    1   38   16 o   55.899   3.4076   32.290   3.7993   29.950   5.1517   35.080   5.6256   53.701   4.7967   58.098   4.8414 -4.397602 6.815249 
1 1 1    1   38   17 o   18.696   5.2007   2.6006   2.7814   2.3136   3.5386   3.0644   4.4992   17.607   6.9052   19.785   7.7786 -2.177586 10.40138 
1 1 1    1   38   18 o   22.494   5.1539   5.4637   2.6700   4.5235   3.7294   6.4524   3.8243   20.938   7.2703   24.049   7.3070 -3.111174 10.30777 
1 1 1    1   38   19 o   69.531   3.0677   50.534   4.2111   53.187   5.6265   47.156   6.3497   71.853   3.9153   67.209   4.7238 4.643593 6.135433 
1 1 1    1   38   20 o   47.570   3.2584   23.721   3.0859   26.054   4.3443   21.345   4.3841   50.055   4.3396   45.086   4.8619 4.968529 6.516897 
1 1 1    1   38   21 o   35.843   4.1552   14.150   2.8196   18.696   4.0645   9.9329   3.9146   42.153   4.8211   29.533   6.7689 12.62041 8.310337 
1 1 1    1   38   22 o   61.522   3.4963   39.661   4.0925   40.960   6.9783   38.980   5.0525   61.789   5.6469   61.255   4.1242 0.5333824 6.992616 
1 1 1    1   38   23 f   44.238   3.6107   20.811   3.1868   22.621   4.5440   19.059   4.4706   46.228   4.9148   42.248   5.2909 3.980068 7.221409 
1 1 1    1   38   24 o   36.246   5.9854   14.675   3.6626   13.711   4.1052   18.435   8.1091   35.479   5.7854   37.013   10.480 -1.534374 11.97076 
1 1 1    1   38   25 o   13.778   4.1944   0.1970   2.1256   1.4353   2.5799  -2.4202   3.7507   14.569   5.8361   12.986   6.0259 1.583790 8.388765 
1 1 1    1   38   26 o   11.666   3.8047  -1.7045   2.0519  -2.7453   3.2783  -1.0341   2.6310   11.705   5.4922   11.627   5.2669 0.7784271E-01 7.609478 
1 1 1    1   38   27 o   38.316   4.3066   16.761   3.1337   20.753   4.4191   12.722   4.4445   43.841   5.0399   32.790   6.9848 11.05029 8.613274 
1 1 1    1   38   28 o   16.527   4.7357   2.0866   2.3512   2.0923   3.9863   2.0835   2.9116   17.222   7.1190   15.833   6.2471 1.389482 9.471380 
1 1 1    1   38   29 o   13.214   3.9386   0.6819   1.7758   0.5221   2.4297   0.8651   2.6018   12.817   5.4408   13.611   5.6964 -0.7938976 7.877264 
1 1 1    1   38   30 o   32.378   5.2423   12.616   2.9992   13.103   6.0621   12.459   3.4511   31.029   9.1516   33.728   5.1162 -2.698023 10.48464 
1 1 1    1   38   31 o   18.615   5.2230   3.4657   2.6091   2.9161   5.6309   3.6160   2.9443   19.225   8.2254   18.006   6.4391 1.218210 10.44599 
1 1 1    1   38   32 o   29.689   5.4207   12.379   3.1510   9.2624   6.5727   13.309   3.5906   24.987   9.5019   34.391   5.2202 -9.404339 10.84136 
1 1 1    1   38   33 o   17.838   5.6401   1.5230   2.9959   3.2552   8.1935   1.2557   3.2188   20.814   9.3683   14.863   6.2833 5.950961 11.28028 
1 1 1    1   38   34 o   19.140   5.4347   4.2404   2.9624   4.4729   5.7481   4.1563   3.4568   19.739   8.3733   18.542   6.9306 1.196680 10.86949 
1 1 1    1   38   35 o   26.828   5.6969   7.8626   3.0955   17.234   6.1749   4.7170   3.5774   34.249   8.9254   19.408   7.0821 14.84153 11.39379 
1 1 1    1   38   36 o   34.590   5.5224   17.018   3.7321   14.703   6.0915   18.409   4.7221   30.309   9.2246   38.871   6.0742 -8.561335 11.04487 
1 1 1    1   39    0 o   19.994   6.5742   6.1207   4.0976   6.1207   4.0976   6.1207   4.0976   19.994   9.2973   19.994   9.2973 -0.000000 0.000000 
1 1 1    1   39    1 o   32.053   4.7479   11.227   3.0632   5.8754   4.2489   17.018   4.4202   23.605   7.7711   40.500   5.4571 -16.89462 9.495748 
1 1 1    1   39    2 o  100.239   2.6888  102.264   5.3889  105.561   7.7178   99.126   7.5280  101.821   3.7899   98.657   3.8153 3.163986 5.377675 
1 1 1    1   39    3 o   50.284   3.5628   25.225   3.5159   19.877   4.5480   33.169   5.5428   43.835   5.1876   56.733   4.8850 -12.89769 7.125640 
1 1 1    1   39    4 o   43.959   5.1447   18.643   4.1588   27.905   7.7612   14.913   4.9256   50.938   7.6183   36.980   6.9161 13.95773 10.28936 
1 1 1    1   39    5 o   18.550   5.1280   2.4991   2.7779   1.2337   4.3408   3.3768   3.6152   17.747   7.3879   19.354   7.1137 -1.607153 10.25604 
1 1 1    1   39    6 o  129.182   2.9506  168.968   7.5136  181.748   11.826  160.317   9.7296  133.031   4.4449  125.334   3.8815 7.697472 5.901122 
1 1 1    1   39    7 o   51.070   4.1405   27.165   4.2144   25.341   5.6777   29.404   6.2892   49.206   5.7693   52.933   5.9407 -3.726990 8.281065 
1 1 1    1   39    8 o   73.019   3.5214   54.999   5.1328   50.823   7.0412   59.735   7.4982   70.048   5.0259   75.990   4.9337 -5.941216 7.042839 
1 1 1    1   39    9 o   24.499   5.7191   6.4735   3.2410   6.8713   4.1907   5.8815   5.1124   24.999   7.6599   23.999   8.4946 1.000051 11.43821 
1 1 1    1   39   10 o   45.350   3.4773   21.244   3.1492   19.682   4.3690   22.934   4.5433   43.587   5.0117   47.112   4.8218 -3.524632 6.954659 
1 1 1    1   39   11 o   24.079   5.1119   6.4705   2.7563   8.1330   3.6265   4.1966   4.2412   27.101   6.7162   21.056   7.7084 6.044643 10.22384 
1 1 1    1   39   12 o   58.763   3.8127   37.047   4.3272   31.804   6.7463   40.712   5.6402   54.738   6.1624   62.789   4.4914 -8.051872 7.625475 
1 1 1    1   39   13 o   28.465   5.0306   8.2831   2.8635   5.3455   3.5859   13.453   4.7572   22.216   7.1317   34.715   7.0968 -12.49974 10.06110 
1 1 1    1   39   14 o   58.489   3.0680   35.428   3.5725   32.011   5.0935   38.737   5.0120   55.599   4.5805   61.378   4.0829 -5.779152 6.136079 
1 1 1    1   39   15 o   19.955   5.2222   3.7302   2.7666   3.4896   3.9808   3.9550   3.8477   19.700   7.4227   20.211   7.3477 -0.5115414 10.44435 
1 1 1    1   39   16 o   48.110   4.6954   26.081   4.1240   28.113   5.1842   22.579   6.8059   51.789   5.0051   44.431   7.9458 7.358143 9.390798 
1 1 1    1   39   17 o   52.294   3.3412   28.864   3.4589   31.829   4.7563   25.535   5.0392   55.371   4.2949   49.217   5.1193 6.153954 6.682360 
1 1 1    1   39   18 o   19.647   5.0441   3.8495   2.5630   3.8973   3.5767   3.7991   3.6746   19.677   7.0910   19.617   7.1757 0.6046677E-01 10.08821 
1 1 1    1   39   19 o   20.263   5.2185   3.8743   2.8870   6.1672   4.0207   1.4341   4.1479   23.312   7.5584   17.213   7.1973 6.099443 10.43702 
1 1 1    1   39   20 o   27.173   4.9123   8.5320   2.8191   5.1026   3.9912   11.947   3.9826   21.674   7.5217   32.672   6.3204 -10.99733 9.824601 
1 1 1    1   39   21 o   23.532   5.6962   4.4568   3.0379   11.303   5.9742   2.0692   3.5281   30.096   9.1305   16.968   6.8131 13.12822 11.39235 
1 1 1    1   39   22 o   12.533   3.9952  -0.9892   2.1045  -1.0331   2.8319  -0.9349   3.1452   12.140   5.4834   12.926   5.8119 -0.7862873 7.990388 
1 1 1    1   39   23 o   18.370   4.7162   2.8252   2.4494   5.7321   3.4878  -0.0037   3.4407   22.321   7.0183   14.419   6.3020 7.901844 9.432495 
1 1 1    1   39   24 o   36.504   4.2080   14.822   2.9993   15.974   4.2656   13.694   4.2181   38.307   5.5677   34.700   6.3111 3.607079 8.416020 
1 1 1    1   39   25 o   33.840   5.1557   13.694   3.3879   14.509   4.7583   12.857   4.8249   35.089   7.0285   32.592   7.5450 2.496414 10.31144 
1 1 1    1   39   26 o   18.134   4.8295   2.0402   2.5061  -0.5182   3.1503   6.4507   4.1362   13.181   5.8744   23.087   7.6673 -9.905621 9.659009 
1 1 1    1   39   27 o   45.792   3.5034   22.719   3.1991   22.057   4.3383   23.507   4.7364   45.174   4.8018   46.411   5.1026 -1.237831 7.006732 
1 1 1    1   39   28 o   15.644   4.5275   1.7152   2.2412   1.3240   3.4675   1.9958   2.9370   15.597   6.5541   15.690   6.2479 -0.9369850E-01 9.054967 
1 1 1    1   39   29 f   23.157   4.8948   6.5876   2.4473   6.0714   3.5261   7.0674   3.3995   22.257   7.0646   24.057   6.7771 -1.799768 9.789632 
1 1 1    1   39   30 o   22.257   4.8360   6.1268   2.4149   4.6145   3.3674   7.7281   3.4651   19.621   6.8992   24.893   6.7785 -5.272537 9.671977 
1 1 1    1   39   31 o   12.959   3.9071   0.5720   1.7892   0.0383   2.4768   1.1544   2.5875   12.152   5.3287   13.766   5.7156 -1.613854 7.814288 
1 1 1    1   39   32 o   12.214   3.7029   0.4597   1.6180   0.7386   2.3541   0.2100   2.2275   12.687   5.3690   11.741   5.1010 0.9456425 7.405814 
1 1 1    1   39   33 o   18.842   4.6139   4.3130   2.0974   3.8371   2.7350   4.9923   3.2678   17.867   6.2240   19.817   6.8128 -1.950283 9.227840 
1 1 1    1   39   34 o   33.977   4.5015   14.354   2.9582   12.334   4.3315   16.119   4.0497   30.677   7.1796   37.278   5.4319 -6.600760 9.002915 
1 1 1    1   40    0 o   12.083   5.3929   1.0214   3.8262   1.0214   3.8262   1.0214   3.8262   12.083   7.6267   12.083   7.6267 -0.000000 0.000000 
1 1 1    1   40    1 o   79.625   3.2204   63.822   4.9354   70.660   8.3497   60.150   6.1187   82.563   5.0566   76.688   3.9894 5.874809 6.440808 
1 1 1    1   40    2 o   67.589   3.4249   47.296   4.4395   46.935   7.3807   47.500   5.5572   67.066   5.5026   68.111   4.0795 -1.044876 6.849856 
1 1 1    1   40    3 o   93.305   3.9694   92.450   7.1451   97.277   9.1489   84.903   11.440   97.079   4.7121   89.532   6.3890 7.546883 7.938750 
1 1 1    1   40    4 o   61.916   4.5036   41.534   5.2569   43.788   6.5631   37.500   8.7805   64.961   5.0515   58.871   7.4574 6.090172 9.007242 
1 1 1    1   40    5 o   76.556   4.3653   63.843   6.3390   54.922   10.291   69.297   8.0467   71.353   7.2116   81.759   4.9210 -10.40679 8.730575 
1 1 1    1   40    6 o   21.890   5.6305   4.6700   3.1131   4.8376   3.8594   4.3577   5.2670   21.621   7.4063   22.159   8.4827 -0.5380516 11.26094 
1 1 1    1   40    7 o   43.064   3.6396   19.444   3.1156   21.390   4.3515   17.397   4.4628   45.405   4.7919   40.723   5.4795 4.682335 7.279235 
1 1 1    1   40    8 o  110.833   2.9853  124.527   6.4665  117.602   8.2151  135.807   10.484  107.129   3.8342  114.537   4.5769 -7.408234 5.970699 
1 1 1    1   40    9 o   48.070   3.4973   24.216   3.3315   20.766   4.7411   27.582   4.6824   44.513   5.3255   51.627   4.5348 -7.114048 6.994699 
1 1 1    1   40   10 o   29.163   4.9467   9.5156   2.8546   8.4147   3.9617   10.704   4.1169   27.338   7.1606   30.987   6.8268 -3.648687 9.893394 
1 1 1    1   40   11 o   39.333   4.4319   16.906   3.3511   18.394   4.5244   15.099   4.9877   41.837   5.4072   36.829   7.0235 5.007927 8.863839 
1 1 1    1   40   12 o   26.690   4.6503   8.3737   2.8750   12.789   3.7444   2.0325   4.4876   34.844   5.3732   18.536   7.5916 16.30731 9.300694 
1 1 1    1   40   13 o   28.528   5.1910   9.3191   2.9356   9.3650   3.7593   9.2473   4.6995   28.863   6.6455   28.194   7.9765 0.6683578 10.38205 
1 1 1    1   40   14 o   78.314   2.9476   63.774   4.5986   67.615   6.3724   59.600   6.6429   80.931   3.9369   75.696   4.3879 5.234299 5.895153 
1 1 1    1   40   15 o   20.573   5.3233   4.2304   2.8633   4.7535   4.1485   3.7544   3.9568   21.335   7.6419   19.811   7.4130 1.524282 10.64664 
1 1 1    1   40   16 o   12.834   4.2027  -2.4334   2.5438  -2.8123   3.3912  -1.9460   3.8467   12.029   5.6338   13.640   6.2379 -1.610256 8.405416 
1 1 1    1   40   17 o   52.614   3.4419   29.166   3.6150   31.588   5.1780   26.862   5.0491   54.824   4.7224   50.405   5.0086 4.419331 6.883780 
1 1 1    1   40   18 o   41.947   3.7880   18.883   3.1343   18.101   4.7745   19.476   4.1550   40.933   5.8320   42.961   4.8357 -2.027954 7.576012 
1 1 1    1   40   19 o   25.427   5.1871   7.5619   2.8061   8.9572   4.0474   6.2704   3.8938   27.594   7.2424   23.261   7.4279 4.332138 10.37428 
1 1 1    1   40   20 o   26.582   4.9301   8.2726   2.6505   8.1213   3.9038   8.4020   3.6101   26.250   7.2157   26.915   6.7199 -0.6648102 9.860167 
1 1 1    1   40   21 o   46.647   4.6834   25.072   3.8930   22.661   6.7474   26.275   4.7663   43.554   8.0487   49.739   4.7913 -6.184631 9.366870 
1 1 1    1   40   22 o   27.608   5.3074   9.0816   2.9773   8.5044   3.9028   9.8851   4.6049   26.749   7.1538   28.467   7.8421 -1.717867 10.61484 
1 1 1    1   40   23 o   20.750   6.2691   2.2353   3.1826   1.4653   3.3985   7.7242   9.0739   15.810   6.5566   25.689   10.687 -9.878710 12.53815 
1 1 1    1   40   24 o   18.166   4.9418   3.0609   2.5317   2.1173   3.3830   4.2620   3.8169   16.517   6.6553   19.815   7.3070 -3.297550 9.883556 
1 1 1    1   40   25 o   19.084   4.7929   3.9520   2.3675   2.4222   3.4268   5.3489   3.2748   16.896   6.7422   21.273   6.8138 -4.377466 9.585702 
1 1 1    1   40   26 o   27.522   4.6100   9.0895   2.5509   6.4920   3.6205   11.650   3.5947   23.131   7.1263   31.913   5.8503 -8.781689 9.220082 
1 1 1    1   40   27 f   22.450   5.0131   6.1838   2.5148   5.7337   3.9157   6.4998   3.2809   21.725   7.4588   23.174   6.7001 -1.448729 10.02617 
1 1 1    1   40   28 o   24.516   5.3764   7.6862   2.9001   8.8095   4.3436   6.7826   3.8956   25.959   7.7674   23.074   7.4358 2.885107 10.75285 
1 1 1    1   40   29 o   26.844   4.5361   8.9538   2.4200   10.245   3.2872   7.4260   3.5757   29.509   5.7758   24.179   6.9960 5.330223 9.072143 
1 1 1    1   40   30 o   12.901   3.9965   0.1570   1.9625   0.4231   2.8984  -0.0683   2.6669   13.389   5.8178   12.413   5.4811 0.9763069 7.993061 
1 1 1    1   40   31 o   15.972   4.4198   2.6097   2.0516   2.7604   2.8874   2.4560   2.9157   16.179   6.2595   15.765   6.2416 0.4140234 8.839599 
1 1 1    1   40   32 o   16.815   4.3934   2.7658   2.0329   1.0427   2.6819   5.0931   3.1168   13.573   5.7366   20.058   6.6557 -6.485348 8.786726 
1 1 1    1   40   33 o   37.574   4.1068   15.729   2.8893   10.969   3.6200   24.083   4.7957   29.568   6.3076   45.580   5.2608 -16.01261 8.213523 
1 1 1    1   41    0 o   48.050   8.7427   29.427   10.252   29.427   10.252   29.427   10.252   48.050   12.364   48.050   12.364 -0.000000 0.000000 
1 1 1    1   41    1 o   39.942   6.8926   17.717   4.9737   15.931   5.7930   22.723   9.7009   37.364   7.9856   42.520   11.237 -5.156273 13.78510 
1 1 1    1   41    2 o   63.489   4.1843   41.509   5.3132   41.509   5.3132  ?   ?    63.489   4.1843  ?   ?       ?      ? 
1 1 1    1   41    3 o   35.584   5.5314   17.327   3.8422   21.732   4.5430   6.2602   7.2007   45.663   4.9745   25.505   9.8814 20.15747 11.06286 
1 1 1    1   41    4 o   60.536   5.1556   43.993   5.0970   49.114   6.0745   31.810   9.3696   68.936   4.4059   52.135   9.3224 16.80022 10.31111 
1 1 1    1   41    5 o   31.451   6.1938   10.098   3.6870   8.0504   4.2877   15.910   7.2230   26.618   7.6476   36.284   9.7451 -9.665533 12.38761 
1 1 1    1   41    6 o   82.896   3.1550   71.592   5.1132   69.144   8.0427   73.253   6.6244   81.373   4.9419   84.420   3.9235 -3.046806 6.309984 
1 1 1    1   41    7 o   14.977   4.5817  -0.7561   2.6100  -2.9839   3.5000   2.0348   3.9173   12.231   5.7274   17.723   7.1531 -5.492049 9.163458 
1 1 1    1   41    8 o   30.750   5.4842   10.868   3.2792   10.734   4.0926   11.110   5.4806   30.873   6.8109   30.628   8.5975 0.2449379 10.96838 
1 1 1    1   41    9 o   43.904   4.5780   21.889   3.6710   24.144   4.6594   18.200   5.9607   48.000   4.8536   39.808   7.7637 8.191338 9.156035 
1 1 1    1   41   10 o   52.637   3.4770   29.172   3.6368   33.160   5.1845   25.308   5.1029   56.345   4.6006   48.928   5.2147 7.416992 6.954040 
1 1 1    1   41   11 o   44.825   3.9498   21.887   3.4544   25.177   4.6839   17.964   5.1150   48.975   4.7819   40.674   6.2879 8.301495 7.899631 
1 1 1    1   41   12 o   18.647   5.0596   2.7188   2.7806   0.4722   3.9697   4.8830   3.8962   15.966   6.8711   21.328   7.4287 -5.361518 10.11914 
1 1 1    1   41   13 o   21.237   5.4345   4.2954   3.1811   1.1298   4.5950   7.2086   4.4082   17.551   7.4673   24.922   7.8978 -7.370920 10.86901 
1 1 1    1   41   14 o   83.495   2.9067   72.730   4.8287   79.165   6.7352   65.923   6.9265   87.505   3.8485   79.485   4.3571 8.019341 5.813323 
1 1 1    1   41   15 o   30.413   5.0542   10.761   3.0278   9.7231   4.3815   11.710   4.1888   28.774   7.5276   32.053   6.7465 -3.279255 10.10844 
1 1 1    1   41   16 o   78.476   3.1837   64.900   4.9425   65.575   6.5561   64.011   7.5228   79.253   4.1362   77.699   4.8410 1.554337 6.367359 
1 1 1    1   41   17 o   30.529   4.6715   11.111   3.0079   17.357   4.1981   4.5212   4.3120   40.224   5.2183   20.835   7.7499 19.38960 9.342978 
1 1 1    1   41   18 f   25.088   5.0240   7.3818   2.6342   7.5138   3.6770   7.2426   3.7757   25.338   7.0193   24.837   7.1898 0.5010281 10.04804 
1 1 1    1   41   19 o   20.583   5.1107   4.6188   2.6635   3.1901   3.9284   5.8345   3.6235   18.724   7.2893   22.443   7.1654 -3.719162 10.22141 
1 1 1    1   41   20 o   48.412   6.4421   31.972   5.0748   23.941   10.092   34.690   5.8712   40.146   11.797   56.678   5.1795 -16.53199 12.88425 
1 1 1    1   41   21 o   13.598   4.4019  -1.8117   2.6952  -0.4406   4.0745  -2.8783   3.5937   14.972   6.6764   12.225   5.7386 2.747333 8.803743 
1 1 1    1   41   22 o   20.403   5.4726   4.4901   2.9084   4.8588   3.3708   3.4159   5.7535   20.522   6.9217   20.284   8.4787 0.2380943 10.94523 
1 1 1    1   41   23 o   17.519   4.6752   2.0531   2.4093   5.7882   3.7469  -0.5798   3.1459   21.971   7.2976   13.068   5.8459 8.903094 9.350339 
1 1 1    1   41   24 o   13.994   4.0227   0.0518   2.0122  -3.0633   2.8126   3.3185   2.8801   10.312   4.9224   17.675   6.3638 -7.362578 8.045364 
1 1 1    1   41   25 o   26.066   4.2746   7.7326   2.4714   2.9474   3.3717   13.289   3.6331   17.427   6.7596   34.705   5.2342 -17.27789 8.549220 
1 1 1    1   41   26 o   27.629   4.9590   9.0921   2.7672   12.940   4.3646   6.5058   3.5783   32.450   6.9287   22.808   7.0964 9.641888 9.917968 
1 1 1    1   41   27 o   25.392   5.0412   8.2546   2.6645   8.3199   3.7802   8.1902   3.7563   25.489   7.1355   25.295   7.1233 0.1944084 10.08244 
1 1 1    1   41   28 o   20.085   4.8168   4.8386   2.2795   5.2587   3.5752   4.5508   2.9590   20.668   7.1240   19.502   6.4850 1.166676 9.633654 
1 1 1    1   41   29 o   16.118   4.5246   2.5652   2.1713   2.5354   3.0191   2.5971   3.1249   16.026   6.3493   16.209   6.4477 -0.1832790 9.049161 
1 1 1    1   41   30 o   21.092   4.4777   5.4318   2.1745   8.0802   3.1740   3.0894   2.9851   25.435   6.2709   16.748   6.3934 8.686804 8.955398 
1 1 1    1   41   31 o   14.178   4.0824   1.6433   1.7994   1.4550   2.8497   1.7681   2.3206   14.312   5.9738   14.044   5.5658 0.2682953 8.164803 
1 1 1    1   42    0 f   11.855   5.4846   0.2161   4.3866   0.2161   4.3866   0.2161   4.3866   11.855   7.7564   11.855   7.7564 -0.000000 0.000000 
1 1 1    1   42    1 o   16.973   4.9656   0.6741   2.9937   3.7331   4.0097  -3.1787   4.5000   19.866   7.4566   14.081   6.5596 5.785316 9.931211 
1 1 1    1   42    2 o   21.929   6.2532   3.9159   4.2326   4.7471   5.9233   3.0488   6.0502   22.678   8.9222   21.181   8.7638 1.496695 12.50642 
1 1 1    1   42    3 o   43.033   5.1003   21.393   4.1215   17.551   6.3320   24.217   5.4289   38.486   8.4560   47.580   5.7051 -9.093594 10.20058 
1 1 1    1   42    4 o   17.897   5.3425   0.0090   3.3737   4.4442   5.3328  -2.9505   4.3561   21.850   8.4957   13.945   6.4800 7.904190 10.68492 
1 1 1    1   42    5 o   41.711   5.0762   19.467   4.0842   20.179   6.3289   18.960   5.3464   41.719   7.8730   41.703   6.4101 0.1622009E-01 10.15249 
1 1 1    1   42    6 o   40.341   6.9537   19.980   5.4310   18.624   6.8686   22.243   8.8712   39.213   8.9517   41.469   10.643 -2.256897 13.90742 
1 1 1    1   42    7 o   83.459   3.7111   73.731   6.1779   66.756   8.4909   81.578   9.0056   79.172   5.3623   87.747   5.1316 -8.574860 7.422123 
1 1 1    1   42    8 o   26.220   9.5952   0.0000   0.0000  ?   ?    7.9259   6.5710  ?   ?    26.220   9.5952      ?      ? 
1 1 1    1   42    9 o   89.784   4.7796   84.218   6.3218   81.917   6.8954   96.345   15.831   88.995   3.8740   90.574   8.7391 -1.578110 9.559293 
1 1 1    1   42   10 o   44.950   4.9799   22.502   4.4746   22.394   6.2250   22.618   6.4362   44.911   6.9304   44.988   7.1532 -0.7795334E-01 9.959890 
1 1 1    1   42   11 o   16.300   5.1355  -0.4015   3.1969  -0.2682   3.8772  -0.6848   5.6501   15.068   6.6368   17.531   7.8387 -2.463392 10.27096 
1 1 1    1   42   12 o   21.462   5.3611   5.0826   3.1661   7.3189   3.6982  -1.0545   6.1264   25.083   7.0693   17.841   8.0616 7.241882 10.72218 
1 1 1    1   42   13 o   16.393   4.8569   1.3316   2.6707   2.1949   3.3581  -0.1544   4.4057   16.831   6.6875   15.955   7.0452 0.8756618 9.713776 
1 1 1    1   42   14 o   44.499   3.8832   21.354   3.4526   22.379   5.0186   20.434   4.7573   45.496   5.5155   43.502   5.4679 1.993816 7.766487 
1 1 1    1   42   15 o   24.135   5.6254   6.7822   3.1932   5.2938   4.4451   8.3691   4.5900   21.931   7.9050   26.339   8.0057 -4.407518 11.25075 
1 1 1    1   42   16 o   27.116   5.2139   8.7616   2.9018   8.5449   4.1020   8.9787   4.1056   26.764   7.4137   27.469   7.3333 -0.7044048 10.42787 
1 1 1    1   42   17 o   21.002   5.0941   4.7947   2.6597   6.7689   3.8523   2.9963   3.6767   23.861   7.3508   18.143   7.0543 5.717871 10.18811 
1 1 1    1   42   18 o   32.665   5.7041   13.306   3.7071   14.150   5.0466   12.316   5.4635   34.205   7.5779   31.125   8.5278 3.079512 11.40823 
1 1 1    1   42   19 o   26.448   6.8885   9.2686   4.7591   7.7824   8.3841   9.9751   5.7807   25.326   10.375   27.570   9.0642 -2.243221 13.77700 
1 1 1    1   42   20 o   27.589   5.2914   9.2463   2.9266   8.7296   3.6985   10.112   4.7866   26.965   6.8437   28.213   8.0720 -1.247810 10.58270 
1 1 1    1   42   21 o   27.503   5.6366   8.4063   2.9864   6.7614   3.4740   13.064   5.8458   23.673   6.9107   31.333   8.9065 -7.659597 11.27313 
1 1 1    1   42   22 o   26.191   5.1309   8.4285   2.7751   8.5872   4.0849   8.2925   3.7817   26.311   7.4344   26.070   7.0736 0.2405510 10.26188 
1 1 1    1   42   23 o   22.586   4.8108   6.2073   2.4413   7.9436   3.3781   4.3090   3.5322   25.683   6.5537   19.489   7.0444 6.194029 9.621582 
1 1 1    1   42   24 o   30.272   4.5283   10.996   2.6525   11.259   3.8809   10.766   3.6337   30.498   6.5511   30.047   6.2535 0.4510994 9.056673 
1 1 1    1   42   25 o   19.143   4.9272   4.1193   2.5115   5.9998   3.6805   2.4807   3.4356   21.723   7.2326   16.563   6.6931 5.159872 9.854338 
1 1 1    1   42   26 o   17.792   4.7481   3.1228   2.3491   5.0730   3.5742   1.6399   3.1168   20.378   7.1135   15.207   6.2909 5.171188 9.496165 
1 1 1    1   42   27 o   24.898   5.2685   8.2646   2.8262   8.8257   4.0949   7.7541   3.9056   25.670   7.5059   24.127   7.3951 1.542809 10.53693 
1 1 1    1   42   28 o   17.291   5.2470   2.4478   2.9676   3.0006   5.7695   2.2489   3.4605   18.558   8.1354   16.023   6.6288 2.535032 10.49405 
1 1 1    1   42   29 o   14.873   4.0858   1.7113   1.8999   3.7947   2.6648  -0.4424   2.7094   17.798   6.1489   11.949   5.3821 5.849661 8.171700 
1 1 1    1   42   30 o   18.768   4.7906   4.4822   2.3072   4.3508   3.1832   4.6277   3.3489   18.555   6.6893   18.982   6.8594 -0.4273968 9.581120 
1 1 1    1   43    0 o   42.826   4.1263   19.506   4.9189   19.506   4.9189   19.506   4.9189   42.826   5.8354   42.826   5.8354 -0.000000 0.000000 
1 1 1    1   43    1 o   32.869   6.0008   12.340   3.8895   9.9316   4.8764   16.550   6.4486   28.865   8.1121   36.873   8.8448 -8.007723 12.00150 
1 1 1    1   43    2 o   24.837   5.9615   6.1376   3.7707   2.1949   4.9696   11.488   5.7889   19.055   7.9170   30.619   8.9152 -11.56373 11.92310 
1 1 1    1   43    3 o   43.268   5.2651   20.661   4.3662   15.486   5.6854   28.099   6.8169   36.155   8.0694   50.381   6.7653 -14.22661 10.53023 
1 1 1    1   43    4 o   34.461   6.0875   14.618   4.1753   15.741   5.4714   13.051   6.4606   36.672   7.7045   32.250   9.4272 4.422268 12.17504 
1 1 1    1   43    5 o   26.634   5.7105   9.0055   3.5710   11.437   4.3079   3.6651   6.3846   31.484   7.0220   21.783   9.0072 9.701609 11.42098 
1 1 1    1   43    6 o   37.470   5.1119   16.164   3.6852   14.871   5.0461   17.641   5.3945   35.785   7.3033   39.155   7.1545 -3.369591 10.22372 
1 1 1    1   43    7 o   27.299   7.3139   6.1390   4.6264   17.141   10.382   3.4126   5.1679   34.291   12.108   20.306   8.2075 13.98508 14.62785 
1 1 1    1   43    8 o   34.076   6.9881   15.518   4.6266   13.558   10.565   15.983   5.1463   31.062   11.982   37.090   7.1943 -6.028643 13.97627 
1 1 1    1   43    9 o   25.134   6.3056   7.2441   3.7464   8.3530   6.8519   6.7711   4.4745   26.270   9.7697   23.997   7.9747 2.272543 12.61125 
1 1 1    1   43   10 o   22.181   5.6940   4.7004   3.3725   8.5302   5.2067   1.9324   4.4265   26.433   8.6025   17.930   7.4621 8.503092 11.38794 
1 1 1    1   43   11 o   22.123   5.2996   4.9473   3.3624  -1.5454   5.2833   9.3675   4.3592   16.252   7.3940   27.994   7.5941 -11.74209 10.59912 
1 1 1    1   43   12 o   23.600   5.7979   6.2232   3.3173   8.2731   5.2304   4.8436   4.2908   25.999   8.6220   21.200   7.7541 4.799349 11.59590 
1 1 1    1   43   13 o   45.502   5.0070   23.482   4.0397   22.960   4.8253   24.706   7.3867   46.143   5.2287   44.860   8.5405 1.282204 10.01393 
1 1 1    1   43   14 o   19.301   5.5362   3.1619   3.2649   3.7424   3.9927   1.9904   5.6722   19.384   7.3956   19.219   8.2402 0.1652870 11.07232 
1 1 1    1   43   15 o   31.024   6.6774   13.654   4.5157   14.922   5.1286   9.2832   9.5249   35.172   7.5112   26.875   11.042 8.297499 13.35478 
1 1 1    1   43   16 o   27.782   6.9254   6.4784   4.4434   2.2437   5.0671   20.573   9.2444   18.639   7.8820   36.925   11.389 -18.28515 13.85083 
1 1 1    1   43   17 f   42.981   5.1896   22.410   3.8885   23.120   4.6571   20.774   7.0661   46.119   5.0490   39.843   9.0684 6.276691 10.37923 
1 1 1    1   43   18 o   18.168   5.6069   0.8059   4.0838   3.9244   5.1338  -4.5673   6.7389   20.172   8.1693   16.164   7.6819 4.007908 11.21375 
1 1 1    1   43   19 f   80.341   4.3207   65.924   5.7707   60.499   6.4650   87.184   12.799   75.379   4.2883   85.303   7.5023 -9.923294 8.641465 
1 1 1    1   43   20 o   19.484   5.5278   3.7539   3.2780   4.9901   3.7954   0.1245   6.5032   20.666   7.3188   18.303   8.2862 2.362604 11.05557 
1 1 1    1   43   21 o   16.835   5.4572   0.5076   3.2545   1.3109   3.4798  -5.0990   9.1930   15.457   6.5339   18.213   8.7425 -2.755361 10.91433 
1 1 1    1   43   22 o   42.907   5.1638   16.688   3.5901   12.617   3.9375   36.750   8.7405   32.506   6.2807   53.307   8.1982 -20.80121 10.32754 
1 1 1    1   43   23 o   20.113   5.3120   4.8970   2.7410   5.2637   3.1592   3.7805   5.5124   20.659   6.7001   19.567   8.2449 1.092230 10.62405 
1 1 1    1   43   24 o   27.192   5.9381   9.8951   3.5211   8.3595   4.5998   12.068   5.4721   24.966   8.0835   29.418   8.7007 -4.451559 11.87624 
1 1 1    1   43   25 o   20.071   5.3187   5.0455   3.2287   7.3894   3.9089   0.0135   5.7275   23.516   7.4356   16.627   7.6071 6.889240 10.63748 
1 1 1    1   43   26 o   17.190   4.9692  -0.1227   2.7623  -3.5433   3.2833   8.1635   5.1102   10.774   5.1844   23.607   8.4790 -12.83334 9.938385 
1 1 1    1   43   27 o   15.167   4.7219   0.7929   2.8316   2.3020   3.3746  -2.7973   5.2051   16.022   6.5761   14.312   6.7778 1.710156 9.443726 
1 1 1    1   43   28 o   33.422   5.5079   14.396   3.3641   12.683   3.9921   18.592   6.2484   31.603   6.5376   35.241   8.8662 -3.637829 11.01585 
1 1 1    1   44    0 o   18.985   7.0934   6.0877   5.0347   6.0877   5.0347   6.0877   5.0347   18.985   10.032   18.985   10.032 -0.000000 0.000000 
1 1 1    1   44    1 f   53.255   4.2178   31.077   4.1959   31.183   5.1262   30.861   7.3040   54.252   4.7244   52.258   6.9884 1.994789 8.435545 
1 1 1    1   44    2 o   35.380   6.2648   16.088   4.3708   17.427   5.4525   13.680   7.3109   38.664   7.3173   32.095   10.171 6.568825 12.52956 
1 1 1    1   44    3 o   53.229   4.0815   31.206   4.1642   32.322   5.2739   29.359   6.7862   55.193   4.7777   51.265   6.6187 3.927994 8.162921 
1 1 1    1   44    4 o   57.673   3.7954   35.164   4.2810   32.749   5.4392   39.095   6.9399   55.463   4.9035   59.883   5.7945 -4.420048 7.590819 
1 1 1    1   44    5 o   48.847   4.2885   26.192   4.1795   25.558   5.6924   26.933   6.1563   48.334   5.8886   49.359   6.2362 -1.025841 8.577074 
1 1 1    1   44    6 f   68.636   3.4912   50.299   4.7888   52.007   6.7393   48.556   6.8059   69.915   4.8197   67.357   5.0521 2.558647 6.982349 
1 1 1    1   44    7 o   26.941   5.8349   8.8134   3.4513   7.4351   4.6880   10.444   5.0997   24.847   8.1627   29.035   8.3399 -4.188381 11.66977 
1 1 1    1   44    8 o   44.748   6.7318   24.996   5.3816   26.919   10.241   24.263   6.3254   43.260   11.597   46.237   6.8403 -2.976669 13.46366 
1 1 1    1   44    9 o   27.820   5.8938   9.7426   3.6100   7.7419   5.2906   11.486   4.9382   25.097   8.6647   30.544   7.9919 -5.447260 11.78763 
1 1 1    1   44   10 o   20.653   5.3309   4.6727   2.8651   4.6496   3.9741   4.6978   4.1344   20.578   7.4688   20.727   7.6086 -0.1490841 10.66175 
1 1 1    1   44   11 o   16.806   5.2591  -2.0987   3.7590  -7.2112   5.0887   4.0421   5.5770   12.747   6.2087   20.864   8.4903 -8.117139 10.51823 
1 1 1    1   44   12 o   28.804   6.3794   10.638   4.2639   14.961   6.2423   6.8563   5.8380   33.763   9.0555   23.845   8.9879 9.918137 12.75872 
1 1 1    1   44   13 o   30.195   9.0942   0.0000   0.0000  ?   ?    12.144   5.9411  ?   ?    30.195   9.0942      ?      ? 
1 1 1    1   44   14 o   31.906   6.6735   14.782   4.6242   10.859   8.9299   16.219   5.4054   27.518   10.914   36.293   7.6823 -8.775509 13.34690 
1 1 1    1   44   15 o   16.491   4.9896  -0.3797   2.9325   4.6867   4.9764  -3.0749   3.6296   20.882   8.1889   12.099   5.7031 8.783472 9.979156 
1 1 1    1   44   16 o   16.979   5.0431   1.6987   2.9738  -1.3271   5.1713   3.1938   3.6349   15.854   7.2430   18.104   7.0193 -2.250605 10.08620 
1 1 1    1   44   17 o   56.487   4.1031   37.329   4.3318   29.442   6.9284   42.391   5.5504   50.062   6.9199   62.913   4.4112 -12.85057 8.206286 
1 1 1    1   44   18 o   25.398   5.9259   8.3732   3.4367   9.3371   5.4719   7.7452   4.4164   26.245   8.8188   24.551   7.9179 1.693705 11.85174 
1 1 1    1   44   19 o   18.987   5.6385   1.3301   3.7748  -2.6821   4.8330   7.6065   6.0448   14.236   6.6777   23.739   9.0874 -9.502943 11.27709 
1 1 1    1   44   20 f   15.875   5.1120   0.3413   3.0855  -3.0699   7.2336   1.1001   3.4115   16.813   7.9753   14.937   6.3970 1.875872 10.22391 
1 1 1    1   44   21 o   30.156   4.9467   11.246   2.9107   10.161   3.8615   12.675   4.4295   28.570   6.8388   31.743   7.1491 -3.172308 9.893350 
1 1 1    1   44   22 o   15.115   4.5308   1.3252   2.3577   1.2554   3.1163   1.4186   3.6055   14.688   6.1946   15.542   6.6136 -0.8543205 9.061618 
1 1 1    1   44   23 o   36.305   4.5045   16.182   3.1326   15.413   4.8022   16.752   4.1331   34.528   7.1912   38.081   5.4266 -3.553196 9.008975 
1 1 1    1   44   24 o   19.007   4.9823   4.4543   2.5394   5.1087   3.5506   3.7689   3.6335   19.959   7.0777   18.055   7.0142 1.903660 9.964569 
1 1 1    1   44   25 o   17.543   5.0270   3.2148   2.7223   3.1086   3.5869   3.3590   4.1808   17.197   6.8844   17.890   7.3273 -0.6923008 10.05407 
1 1 1    1   44   26 o   18.176   5.0118   3.9891   2.6421   4.5286   3.3976   3.1637   4.2026   18.886   6.9007   17.465   7.2698 1.421812 10.02352 
1 1 1    1   45    0 o   19.758   7.4506   6.8692   5.5941   6.8692   5.5941   6.8692   5.5941   19.758   10.537   19.758   10.537 -0.000000 0.000000 
1 1 1    1   45    1 o   25.072   6.3774   7.8109   4.1707   5.6691   6.1826   9.5995   5.6498   22.857   9.0765   27.287   8.9611 -4.430351 12.75474 
1 1 1    1   45    2 o   22.821   5.9657   5.5467   3.4247   4.2930   4.1602   8.1822   6.0320   20.164   7.5899   25.479   9.2061 -5.315828 11.93139 
1 1 1    1   45    3 f   49.283   4.4509   26.215   4.2186   23.444   5.1946   31.581   7.2297   46.168   5.6258   52.399   6.8987 -6.230675 8.901787 
1 1 1    1   45    4 o   25.906   5.9875   8.3460   3.5999   6.7604   4.9074   10.193   5.2969   23.622   8.3265   28.190   8.6064 -4.568493 11.97502 
1 1 1    1   45    5 o   32.905   6.1331   13.866   4.0809   14.628   6.0592   13.233   5.5209   33.567   8.8850   32.243   8.4566 1.323704 12.26615 
1 1 1    1   45    6 o   23.692   5.7530   6.4037   3.3392   4.1149   4.3639   9.6369   5.1865   19.985   7.7028   27.399   8.5473 -7.414186 11.50602 
1 1 1    1   45    7 o   64.609   3.4989   45.628   4.4476   49.071   5.9570   41.291   6.6856   67.915   4.3856   61.303   5.4529 6.612202 6.997718 
1 1 1    1   45    8 o   26.959   6.8122   10.010   4.8553   12.102   6.0548   6.2424   8.1267   30.008   9.2097   23.911   10.040 6.096714 13.62434 
1 1 1    1   45    9 o   20.840   5.9370   4.1402   3.9505   6.4096   5.2704   1.2299   5.9682   23.034   8.5680   18.646   8.2209 4.388670 11.87407 
1 1 1    1   45   10 o   46.783   5.5207   23.214   4.7390   15.239   5.6889   41.293   8.5661   34.523   8.3242   59.043   7.2541 -24.52024 11.04144 
1 1 1    1   45   11 o   33.820   5.6567   14.440   3.6165   14.746   4.3232   13.725   6.6006   36.199   5.9713   31.440   9.6091 4.758919 11.31332 
1 1 1    1   45   12 o   23.904   6.0448   6.9638   3.5854   6.0641   4.5491   8.4392   5.8255   22.418   8.0051   25.390   9.0596 -2.972527 12.08959 
1 1 1    1   45   13 o   41.525   4.8760   20.018   3.9380   23.252   6.0333   17.617   5.1980   44.694   6.7496   38.356   7.0388 6.337490 9.751989 
1 1 1    1   45   14 o   29.746   5.0008   10.928   2.9337   11.891   3.9689   9.7683   4.3557   31.678   6.4880   27.813   7.6116 3.865013 10.00156 
1 1 1    1   45   15 o   14.352   4.6388  -1.2155   2.8457   0.0690   4.7637  -1.9282   3.5484   16.076   7.1926   12.627   5.8600 3.449740 9.277612 
1 1 1    1   45   16 o   36.599   5.9905   14.200   4.0080   29.914   8.0568   9.0324   4.6203   47.157   8.8684   26.040   8.0560 21.11721 11.98108 
1 1 1    1   45   17 o   15.756   4.8445   1.0914   2.8458   1.0942   4.0514   1.0887   3.9983   15.792   6.8704   15.720   6.8318 0.7248688E-01 9.688948 
1 1 1    1   45   18 o   13.496   4.5330  -2.9894   3.0614  -2.9758   3.6668  -3.0206   5.5621   12.026   5.6921   14.966   7.0563 -2.940548 9.065946 
1 1 1    1   45   19 o   35.770   4.6051   15.186   3.1997   18.438   4.7465   12.477   4.3320   39.925   5.9442   31.614   7.0352 8.310745 9.210199 
1 1 1    1   45   20 f   49.947   3.8236   28.063   3.7814   32.774   5.8732   24.727   4.9419   53.344   5.5050   46.551   5.3081 6.793404 7.647237 
1 1 1    1   45   21 o   14.594   4.4731   0.8335   2.4789  -0.7775   3.7064   2.1374   3.3345   13.428   6.1337   15.759   6.5124 -2.330725 8.946123 
1 1 1    1   45   22 o   23.907   5.5705   8.5970   3.7059   1.2833   6.6957   11.827   4.4496   18.084   8.2536   29.730   7.4833 -11.64595 11.14096 
1 1 1    1   45   23 o   39.227   5.8184   18.202   3.8143   28.566   8.2347   15.371   4.3039   43.141   9.7693   35.312   6.3228 7.829113 11.63687 
1 1 1    1   45   24 o   33.777   6.6368   11.453   3.5373   33.509   9.6736   8.0484   3.8005   43.369   11.105   24.184   7.2716 19.18424 13.27357 
1 1 1    1   46    0 o   15.526   6.7355   3.4947   5.5629   3.4947   5.5629   3.4947   5.5629   15.526   9.5254   15.526   9.5254 -0.000000 0.000000 
1 1 1    1   46    1 o   23.302   6.3049   6.3209   4.1382   4.3729   5.5600   8.7400   6.1961   20.904   8.4871   25.700   9.3260 -4.796461 12.60975 
1 1 1    1   46    2 o   54.751   4.3494   33.603   4.6832   26.368   6.3333   42.331   6.9565   47.794   6.6256   61.707   5.6367 -13.91314 8.698872 
1 1 1    1   46    3 o   27.676   6.5929   9.8786   4.2724   7.5563   5.4652   13.528   6.8513   24.375   8.7672   30.977   9.8491 -6.602028 13.18589 
1 1 1    1   46    4 o   22.646   6.7178   5.0904   5.3971   7.9480   6.3057  -2.7381   10.437   24.828   9.3445   20.465   9.6537 4.362890 13.43554 
1 1 1    1   46    5 o   49.236   5.8713   29.170   5.4723   19.926   7.1414   42.318   8.5169   38.522   9.3503   59.949   7.1035 -21.42695 11.74256 
1 1 1    1   46    6 o   50.766   5.2441   30.229   5.2759   25.913   6.9637   36.045   8.0834   46.509   7.4864   55.023   7.3456 -8.513645 10.48824 
1 1 1    1   46    7 o   26.195   6.1369   7.6027   3.5994   4.8361   4.3172   13.911   6.5190   20.702   7.7438   31.688   9.5227 -10.98532 12.27386 
1 1 1    1   46    8 o   45.231   4.0521   22.531   3.6333   20.029   4.7698   25.991   5.6079   42.373   5.6283   48.088   5.8309 -5.714470 8.104163 
1 1 1    1   46    9 o   20.330   5.5751   4.4939   3.2016   4.2397   4.1708   4.8585   4.9953   19.743   7.5512   20.917   8.2041 -1.174387 11.15020 
1 1 1    1   46   10 o   18.810   5.3854   3.1929   3.2287   1.3500   4.7347   4.7948   4.4144   17.135   7.4404   20.486   7.7880 -3.351749 10.77089 
1 1 1    1   46   11 o   18.170   5.0433   2.6738   3.0382   5.8624   3.9116  -2.1746   4.8235   21.756   7.4563   14.584   6.7931 7.171682 10.08669 
1 1 1    1   46   12 o   25.594   5.5947   8.8973   3.2188   9.9972   4.0342   6.9701   5.3399   28.178   7.1450   23.010   8.6112 5.168839 11.18949 
1 1 1    1   46   13 o   36.339   5.3474   16.550   3.4863   16.212   4.1293   17.388   6.5058   37.798   5.4623   34.881   9.1946 2.916855 10.69478 
1 1 1    1   46   14 o   18.216   5.2341   2.9082   3.1475   0.1488   4.5899   5.3578   4.3245   15.663   7.0326   20.769   7.7540 -5.105620 10.46812 
1 1 1    1   46   15 o   18.892   5.9836   1.8263   4.1661   3.0086   8.2312   1.4192   4.8306   20.735   9.3583   17.048   7.4589 3.687466 11.96713 
1 1 1    1   46   16 o   59.727   3.5110   38.137   4.1103   30.270   5.2808   50.229   6.5466   52.080   5.0699   67.374   4.8584 -15.29427 7.021961 
1 1 1    1   46   17 o   39.757   5.8915   21.260   3.9374   21.038   4.4973   21.988   8.1479   42.994   5.2302   36.521   10.559 6.473145 11.78294 
1 1 1    1   46   18 o   47.678   4.0261   26.657   3.8331   25.845   5.2500   27.584   5.6096   47.042   5.5800   48.314   5.8054 -1.271629 8.052269 
1 1 1    1   46   19 o   25.286   5.0032   8.1932   2.7275   5.4623   3.6418   11.682   4.1161   20.490   7.1778   30.082   6.9719 -9.591814 10.00641 
1 1 1    1   46   20 o   16.231   4.5820   2.3180   2.4017   4.2237   3.2150  -0.0884   3.6128   18.606   6.7212   13.855   6.2293 4.751305 9.163974 
1 1 1    1   46   21 o   19.400   4.8845   4.5440   2.5370   7.1022   3.6455   2.1414   3.5329   22.940   7.1677   15.860   6.6377 7.080282 9.769083 
1 1 1    1   47    0 o   43.234   8.1241   25.906   8.5630   25.906   8.5630   25.906   8.5630   43.234   11.489   43.234   11.489 -0.000000 0.000000 
1 1 1    1   47    1 o   42.213   11.301   28.006   9.7333   28.006   9.7333  ?   ?    42.213   11.301  ?   ?       ?      ? 
1 1 1    1   47    2 o   31.215   7.9702   16.241   6.3029   16.005   7.8354   16.672   10.610   32.031   10.553   30.398   11.947 1.632450 15.94040 
1 1 1    1   47    3 f   34.851   7.2565   18.122   5.2743   17.474   6.5388   19.328   8.9235   35.495   9.1541   34.208   11.262 1.286739 14.51296 
1 1 1    1   47    4 o   18.581   5.8444   1.7035   4.2467   3.8083   4.6883  -7.9167   10.023   19.325   7.8147   17.837   8.6923 1.488123 11.68876 
1 1 1    1   47    5 o   26.904   5.9115   10.227   3.7611   12.679   4.8198   6.4083   6.0142   31.321   7.7310   22.487   8.9450 8.833370 11.82294 
1 1 1    1   47    6 o   47.122   4.0086   25.423   3.7444   26.455   5.0645   24.179   5.5609   48.635   5.2067   45.608   6.0963 3.026730 8.017159 
1 1 1    1   47    7 o   16.780   5.0568   1.8793   2.9688   1.7641   3.9517   2.0286   4.4984   16.354   6.9402   17.207   7.3566 -0.8531342 10.11369 
1 1 1    1   47    8 o   37.054   5.2564   17.846   3.7620   20.801   5.0334   14.107   5.6625   42.310   5.9482   31.797   8.6683 10.51287 10.51287 
1 1 1    1   47    9 o   23.582   5.5453   7.6630   3.3208   9.7961   4.1505   3.8683   5.5357   27.503   7.3872   19.660   8.2723 7.843115 11.09064 
1 1 1    1   47   10 o   22.717   6.4206   5.9900   3.8922   4.8295   4.4519   9.7547   8.0186   20.185   7.7801   25.248   10.216 -5.063055 12.84119 
1 1 1    1   47   11 o   26.085   5.8534   9.2708   3.4473   10.067   4.7961   8.4200   4.9584   27.322   8.1593   24.847   8.3949 2.475344 11.70671 
1 1 1    1   47   12 o   49.074   3.8963   26.638   3.7461   20.481   4.9075   35.235   5.7990   42.112   5.8267   56.036   5.1744 -13.92366 7.792609 
1 1 1    1   47   13 o   23.990   6.3905   7.4462   4.1679   4.1398   5.2406   13.137   6.8754   19.489   8.1157   28.491   9.8736 -9.002050 12.78094 
1 1 1    1   47   14 o   31.754   5.5327   13.491   3.4018   12.685   4.2762   14.879   5.6141   31.387   6.9932   32.120   8.5754 -0.7330112 11.06540 
1 1 1    1   47   15 o   43.013   4.5645   23.173   3.6485   25.650   4.7697   19.680   5.6643   47.517   5.0189   38.509   7.6257 9.008076 9.129082 
1 1 1    1   47   16 o   26.484   5.7020   9.5065   3.2243   7.8616   4.0900   12.207   5.2407   23.964   7.6088   29.004   8.4947 -5.039837 11.40407 
1 1 1    1   47   17 o   16.685   5.0487   1.8105   3.0191   3.9557   4.5619   0.1387   4.0273   18.737   7.6607   14.633   6.5781 4.104348 10.09747 
1 1 1    1   47   18 o   27.849   4.7783   10.156   2.6641   11.874   3.6933   8.2928   3.8465   30.981   6.1794   24.716   7.2899 6.264900 9.556546 
1 1 1    1   47   19 o   13.019   4.2443  -0.9283   2.5352  -0.1398   3.8586  -1.5272   3.3631   13.936   6.3346   12.102   5.6505 1.833660 8.488537 
1 1 1    1   48    0 o   77.317   3.9260   64.669   8.4968   64.669   8.4968   64.669   8.4968   77.317   5.5523   77.317   5.5523 -0.000000 0.000000 
1 1 1    1   48    1 o   52.576   6.6501   34.294   6.2595   50.494   12.045   28.300   7.3266   57.827   10.816   47.325   7.7407 10.50259 13.30022 
1 1 1    1   48    2 o   28.836   7.4258   12.500   5.0579   16.393   10.361   11.282   5.7954   29.652   11.758   28.019   9.0735 1.633356 14.85162 
1 1 1    1   48    3 o   22.972   6.9746   6.4830   5.9240   3.1276   9.1679   8.8883   7.7622   21.300   9.7040   24.644   10.021 -3.343788 13.94917 
1 1 1    1   48    4 o   48.283   6.8169   32.681   5.4532   32.466   6.2474   33.367   11.176   53.027   5.8908   43.539   12.295 9.488010 13.63376 
1 1 1    1   48    5 o   18.328   5.9175   0.5441   4.8802   3.3243   5.6121  -8.0783   9.8832   19.253   8.2237   17.404   8.5110 1.848747 11.83498 
1 1 1    1   48    6 o   39.017   7.8115   15.468   4.4982   11.694   4.7697   45.812   13.525   29.515   7.9154   48.519   13.469 -19.00472 15.62295 
1 1 1    1   48    7 o   21.749   6.0316   4.9901   3.5219   2.7703   4.1459   10.744   6.6750   17.413   7.2327   26.085   9.6544 -8.672832 12.06314 
1 1 1    1   48    8 o   15.627   5.1870  -1.7878   4.0968  -1.3381   5.3541  -2.4229   6.3632   15.357   7.1546   15.897   7.5120 -0.5392246 10.37394 
1 1 1    1   48    9 o   29.851   4.6109   10.818   3.2675   2.1967   4.3857   21.573   4.8985   16.853   7.2366   42.849   5.7159 -25.99601 9.221704 
1 1 1    1   48   10 o   18.968   5.2238   3.6782   3.2528   7.4262   4.3301  -1.1763   4.9281   23.077   7.8450   14.860   6.9000 8.217458 10.44768 
1 1 1    1   48   11 o   20.398   5.7759   4.0032   3.6214   0.6469   4.5382   9.8872   6.0087   15.672   7.0158   25.123   9.1773 -9.451037 11.55181 
1 1 1    1   48   12 o   26.926   6.4254   11.844   4.3722   8.1978   7.7998   13.515   5.2797   23.038   9.7624   30.814   8.3569 -7.775515 12.85072 
1 1 1    1   48   13 o   31.768   4.9960   12.561   3.2766   7.2269   4.2939   19.997   5.0700   22.847   7.8121   40.690   6.2300 -17.84398 9.992048 
1 1 1    1   48   14 o   19.176   5.3864   2.7833   3.3216  -1.3188   4.2631   9.1204   5.2987   13.826   6.4192   24.527   8.6514 -10.70030 10.77282 
1 1 1    1   48   15 o   41.915   5.7533   21.809   3.9893   19.434   4.5078   30.391   8.5678   40.524   5.5619   43.306   10.073 -2.782120 11.50662 
1 1 1    1   49    0 o   12.078   5.7095   0.3765   5.1718   0.3765   5.1718   0.3765   5.1718   12.078   8.0745   12.078   8.0745 -0.000000 0.000000 
1 1 1    1   49    1 o   28.194   6.4765   12.430   4.2498   10.613   6.1428   14.098   5.8858   25.850   9.2951   30.538   9.0210 -4.687719 12.95291 
1 1 1    1   49    2 o   71.688   4.2258   61.510   5.9955   57.622   8.8801   64.767   8.1277   68.598   6.4726   74.777   5.4346 -6.179512 8.451553 
1 1 1    1   49    3 o   21.476   6.1309   5.5032   4.5269   10.640   6.1849  -0.4237   6.6437   25.869   9.3245   17.083   7.9627 8.786827 12.26178 
1 1 1    1   49    4 o   53.562   4.6957   35.351   5.0208   36.810   7.3725   34.090   6.8565   54.375   6.7793   52.749   6.4991 1.625454 9.391359 
1 1 1    1   49    5 f   26.297   6.8694   11.527   4.7919   10.625   8.4098   11.961   5.8311   24.737   10.290   27.857   9.1036 -3.119486 13.73882 
1 1 1    1   49    6 o   17.457   5.4597   1.1893   3.9887  -3.3313   6.0083   4.7516   5.3335   15.029   7.1788   19.884   8.2279 -4.854945 10.91935 
1 1 1    1   49    7 o   21.873   6.1706   6.5228   4.3186   2.8148   6.4199   9.5877   5.8367   18.835   8.3904   24.910   9.0503 -6.074923 12.34127 
1 1 1    1   49    8 o   46.262   5.3061   28.420   4.6115   23.022   6.8426   32.911   6.2419   39.992   8.7933   52.531   5.9411 -12.53857 10.61219 
1 1 1    1   49    9 o   21.075   5.0662   3.1423   3.6694  -8.1692   5.4166   12.736   4.9884   12.250   6.0482   29.901   8.1292 -17.65095 10.13234 
1 1 1    1   49   10 o   42.045   4.6051   22.011   3.8563   21.290   5.1993   22.891   5.7493   41.619   6.2463   42.471   6.7685 -0.8521919 9.210281 
1 1 1    1   49   11 o   21.754   6.4987   5.5534   4.4327   2.2331   5.2222   14.112   8.3841   17.172   7.6151   26.337   10.533 -9.164841 12.99731 
1 1 1    2    0    0 o  637.453   7.8443  4070.10  141.337  4070.10  141.337  4070.10  141.337  637.453   11.094  637.453   11.094 -0.000000 0.000000 
1 1 1    2    0    1 o   19.557   1.6381   3.9841   0.8847   3.9841   0.8847   3.9841   0.8847   19.557   2.3166   19.557   2.3166 -0.000000 0.000000 
1 1 1    2    0    2 o  185.121   2.1942  343.027   11.481  343.027   11.481  343.027   11.481  185.121   3.1030  185.121   3.1030 -0.000000 0.000000 
1 1 1    2    0    3 o  310.249   2.9468  963.283   25.849  963.283   25.849  963.283   25.849  310.249   4.1675  310.249   4.1675 -0.000000 0.000000 
1 1 1    2    0    4 o  344.527   3.2811  1188.00   31.960  1188.00   31.960  1188.00   31.960  344.527   4.6402  344.527   4.6402 -0.000000 0.000000 
1 1 1    2    0    5 o   86.047   2.0033   74.291   4.8640   74.291   4.8640   74.291   4.8640   86.047   2.8331   86.047   2.8331 -0.000000 0.000000 
1 1 1    2    0    6 o  234.334   2.9044  549.805   19.237  549.805   19.237  549.805   19.237  234.334   4.1075  234.334   4.1075 -0.000000 0.000000 
1 1 1    2    0    7 o  153.695   2.8855  236.813   12.524  236.813   12.524  236.813   12.524  153.695   4.0807  153.695   4.0807 -0.000000 0.000000 
1 1 1    2    0    8 o  230.102   3.5233  530.594   22.907  530.594   22.907  530.594   22.907  230.102   4.9827  230.102   4.9827 -0.000000 0.000000 
1 1 1    2    0    9 o   13.885   4.6528   2.8406   2.0590   2.8406   2.0590   2.8406   2.0590   13.885   6.5800   13.885   6.5800 -0.000000 0.000000 
1 1 1    2    0   10 o  119.897   3.7962  144.735   12.818  144.735   12.818  144.735   12.818  119.897   5.3686  119.897   5.3686 -0.000000 0.000000 
1 1 1    2    0   11 o  287.014   5.7712  826.976   46.767  826.976   46.767  826.976   46.767  287.014   8.1617  287.014   8.1617 -0.000000 0.000000 
1 1 1    2    0   19 o  903.710   15.557  8245.96  397.138  8245.96  397.138  8245.96  397.138  903.710   22.002  903.710   22.002 -0.000000 0.000000 
1 1 1    2    0   20 o  151.558   4.1642  230.898   17.792  230.898   17.792  230.898   17.792  151.558   5.8890  151.558   5.8890 -0.000000 0.000000 
1 1 1    2    0   21 o   52.954   4.0807   29.056   5.9849   29.056   5.9849   29.056   5.9849   52.954   5.7710   52.954   5.7710 -0.000000 0.000000 
1 1 1    2    0   23 o  398.542   7.4392  1599.07   83.728  1599.07   83.728  1599.07   83.728  398.542   10.521  398.542   10.521 -0.000000 0.000000 
1 1 1    2    0   24 o  222.515   4.9590  497.859   31.142  497.859   31.142  497.859   31.142  222.515   7.0131  222.515   7.0131 -0.000000 0.000000 
1 1 1    2    0   25 f   31.993   4.7871   11.522   3.8094   11.522   3.8094   11.522   3.8094   31.993   6.7699   31.993   6.7699 -0.000000 0.000000 
1 1 1    2    0   26 o   84.561   3.7435   72.459   8.8812   72.459   8.8812   72.459   8.8812   84.561   5.2941   84.561   5.2941 -0.000000 0.000000 
1 1 1    2    0   27 o   42.312   4.1034   18.421   4.8228   18.421   4.8228   18.421   4.8228   42.312   5.8031   42.312   5.8031 -0.000000 0.000000 
1 1 1    2    0   28 o  136.669   4.0453  188.177   15.578  188.177   15.578  188.177   15.578  136.669   5.7209  136.669   5.7209 -0.000000 0.000000 
1 1 1    2    0   29 o   22.024   6.2229   6.7453   3.7397   6.7453   3.7397   6.7453   3.7397   22.024   8.8005   22.024   8.8005 -0.000000 0.000000 
1 1 1    2    0   30 o  102.511   3.8662  106.218   11.143  106.218   11.143  106.218   11.143  102.511   5.4677  102.511   5.4677 -0.000000 0.000000 
1 1 1    2    0   31 o  319.992   6.3233  1033.16   57.132  1033.16   57.132  1033.16   57.132  319.992   8.9425  319.992   8.9425 -0.000000 0.000000 
1 1 1    2    0   32 o  135.886   4.0952  186.209   15.678  186.209   15.678  186.209   15.678  135.886   5.7915  135.886   5.7915 -0.000000 0.000000 
1 1 1    2    0   33 o  185.367   3.2193  345.016   16.856  345.016   16.856  345.016   16.856  185.367   4.5528  185.367   4.5528 -0.000000 0.000000 
1 1 1    2    0   34 o  211.651   3.4347  450.062   20.538  450.062   20.538  450.062   20.538  211.651   4.8574  211.651   4.8574 -0.000000 0.000000 
1 1 1    2    0   35 o  131.915   4.0528  175.889   15.060  175.889   15.060  175.889   15.060  131.915   5.7315  131.915   5.7315 -0.000000 0.000000 
1 1 1    2    0   36 o  126.148   4.0030  161.097   14.221  161.097   14.221  161.097   14.221  126.148   5.6610  126.148   5.6610 -0.000000 0.000000 
1 1 1    2    0   37 o   37.107   3.2600   14.467   3.3350   14.467   3.3350   14.467   3.3350   37.107   4.6104   37.107   4.6104 -0.000000 0.000000 
1 1 1    2    0   38 o   72.277   2.7169   52.906   5.5211   52.906   5.5211   52.906   5.5211   72.277   3.8423   72.277   3.8423 -0.000000 0.000000 
1 1 1    2    0   39 o  153.494   3.0121  237.669   13.055  237.669   13.055  237.669   13.055  153.494   4.2598  153.494   4.2598 -0.000000 0.000000 
1 1 1    2    0   40 o   8.2147   3.8050  -0.1168   2.1185  -0.1168   2.1185  -0.1168   2.1185   8.2147   5.3811   8.2147   5.3811 -0.000000 0.000000 
1 1 1    2    0   41 o   15.882   5.0836   3.7299   2.4427   3.7299   2.4427   3.7299   2.4427   15.882   7.1893   15.882   7.1893 -0.000000 0.000000 
1 1 1    2    0   42 o   38.043   3.1958   15.214   3.3572   15.214   3.3572   15.214   3.3572   38.043   4.5195   38.043   4.5195 -0.000000 0.000000 
1 1 1    2    0   43 o  102.214   3.9656  107.395   11.392  107.395   11.392  107.395   11.392  102.214   5.6082  102.214   5.6082 -0.000000 0.000000 
1 1 1    2    0   44 o   26.209   5.9011   8.9253   3.8399   8.9253   3.8399   8.9253   3.8399   26.209   8.3454   26.209   8.3454 -0.000000 0.000000 
1 1 1    2    0   45 o  117.870   4.0312  143.479   13.373  143.479   13.373  143.479   13.373  117.870   5.7010  117.870   5.7010 -0.000000 0.000000 
1 1 1    2    0   46 o   20.297   5.0314   5.5516   2.6118   5.5516   2.6118   5.5516   2.6118   20.297   7.1155   20.297   7.1155 -0.000000 0.000000 
1 1 1    2    0   47 o   35.648   3.2886   13.631   3.2260   13.631   3.2260   13.631   3.2260   35.648   4.6508   35.648   4.6508 -0.000000 0.000000 
1 1 1    2    0   48 o   51.385   2.8217   27.361   4.0524   27.361   4.0524   27.361   4.0524   51.385   3.9905   51.385   3.9905 -0.000000 0.000000 
1 1 1    2    0   49 o   9.6090   4.4253   0.1779   2.8173   0.1779   2.8173   0.1779   2.8173   9.6090   6.2583   9.6090   6.2583 -0.000000 0.000000 
1 1 1    2    0   50 o   34.560   5.2309   14.226   4.4880   14.226   4.4880   14.226   4.4880   34.560   7.3977   34.560   7.3977 -0.000000 0.000000 
1 1 1    2    0   51 o   8.9061   4.1799  -0.1872   2.6671  -0.1872   2.6671  -0.1872   2.6671   8.9061   5.9113   8.9061   5.9113 -0.000000 0.000000 
1 1 1    2    0   52 o   53.468   2.5949   29.695   3.8868   29.695   3.8868   29.695   3.8868   53.468   3.6697   53.468   3.6697 -0.000000 0.000000 
1 1 1    2    0   53 o   10.341   4.3377   1.4863   2.1586   1.4863   2.1586   1.4863   2.1586   10.341   6.1344   10.341   6.1344 -0.000000 0.000000 
1 1 1    2    0   54 o   22.183   4.4632   6.3473   2.4237   6.3473   2.4237   6.3473   2.4237   22.183   6.3119   22.183   6.3119 -0.000000 0.000000 
1 1 1    2    0   55 o   15.732   4.8719   3.8887   2.2434   3.8887   2.2434   3.8887   2.2434   15.732   6.8900   15.732   6.8900 -0.000000 0.000000 
1 1 1    2    1    0 o  167.777   2.0956  281.783   9.9378  281.783   9.9378  281.783   9.9378  167.777   2.9637  167.777   2.9637 -0.000000 0.000000 
1 1 1    2    1    1 o  483.490   4.6302  2330.76   44.392  2409.18   67.809  2271.94   58.727  490.551   6.9115  476.430   6.1632 14.12051 9.260346 
1 1 1    2    1    2 o  239.554   2.9316  574.131   14.045  581.648   19.861  566.614   19.863  241.123   4.1185  237.985   4.1731 3.138016 5.863222 
1 1 1    2    1    3 o  260.843   3.4096  677.633   17.464  697.245   27.624  664.576   22.539  263.958   5.2326  257.728   4.3727 6.229828 6.819147 
1 1 1    2    1    4 o  160.709   2.6312  258.996   8.2743  255.345   13.091  261.425   10.677  159.756   4.0972  161.661   3.3024 -1.904556 5.262433 
1 1 1    2    1    5 o   99.318   2.3076   98.771   4.4873   98.209   7.1028   99.144   5.7888   99.080   3.5844   99.557   2.9073 -0.4774704 4.615215 
1 1 1    2    1    6 o  233.746   3.2594  549.076   14.895  535.910   23.562  557.841   19.223  231.381   5.0915  236.111   4.0708 -4.729797 6.518810 
1 1 1    2    1    7 o  632.702   9.6660  4056.95  114.993  4093.11  140.840  3984.65  199.166  637.922   11.039  627.482   15.870 10.43994 19.33194 
1 1 1    2    1    8 o  344.827   5.6455  1187.39   36.793  1175.04   45.062  1212.07   63.727  342.357   6.5812  347.297   9.1747 -4.940491 11.29102 
1 1 1    2    1    9 o  259.973   5.3868  677.100   28.009  677.100   28.009  ?   ?   259.973   5.3868  ?   ?       ?      ? 
1 1 1    2    1   10 o  296.978   8.3358  885.427   49.511  885.427   49.511  ?   ?   296.978   8.3358  ?   ?       ?      ? 
1 1 1    2    1   11 o  547.996   13.771  3027.70  150.926  3027.70  150.926  ?   ?   547.996   13.771  ?   ?       ?      ? 
1 1 1    2    1   12 o  137.944   5.5633  190.475   15.348  190.475   15.348  ?   ?   137.944   5.5633  ?   ?       ?      ? 
1 1 1    2    1   13 o  260.600   7.6234  680.129   39.733  680.129   39.733  ?   ?   260.600   7.6234  ?   ?       ?      ? 
1 1 1    2    1   14 o   34.752   5.0760   12.084   3.5281   12.084   3.5281  ?   ?    34.752   5.0760  ?   ?       ?      ? 
1 1 1    2    1   15 o  1005.84   24.436 10253.00  491.573 10253.00  491.573  ?   ?   1005.84   24.436  ?   ?       ?      ? 
1 1 1    2    1   16 o  260.539   7.6343  679.741   39.781  679.741   39.781  ?   ?   260.539   7.6343  ?   ?       ?      ? 
1 1 1    2    1   20 o  273.265   7.9054  748.678   43.206  748.678   43.206  ?   ?   273.265   7.9054  ?   ?       ?      ? 
1 1 1    2    1   23 o  388.182   10.301  1520.49   79.976  1520.49   79.976  ?   ?   388.182   10.301  ?   ?       ?      ? 
1 1 1    2    1   24 o  177.010   6.2362  314.589   22.078  314.589   22.078  ?   ?   177.010   6.2362  ?   ?       ?      ? 
1 1 1    2    1   25 f  187.770   6.4018  354.115   24.042  354.115   24.042  ?   ?   187.770   6.4018  ?   ?       ?      ? 
1 1 1    2    1   26 o   99.003   3.7379   98.368   7.3965  102.639   10.479   94.127   10.442  101.152   5.1797   96.854   5.3905 4.297600 7.475775 
1 1 1    2    1   27 o   87.401   3.7163   76.670   6.4958   76.349   9.1311   76.999   9.2429   87.217   5.2347   87.585   5.2765 -0.3680725 7.432584 
1 1 1    2    1   28 o   88.121   3.7103   77.909   6.5376   75.693   9.1406   80.230   9.3542   86.838   5.2630   89.405   5.2314 -2.566673 7.420682 
1 1 1    2    1   29 o  141.947   3.5324  202.630   9.4608  200.827   16.323  203.542   11.610  141.389   5.7723  142.505   4.0735 -1.116257 7.064890 
1 1 1    2    1   30 o   91.122   3.3707   86.078   5.6763   75.829   9.8584   91.161   6.9426   86.864   5.6746   95.380   3.6394 -8.516205 6.741374 
1 1 1    2    1   31 o  183.720   3.9445  340.029   13.617  337.097   23.683  341.477   16.643  182.962   6.4721  184.477   4.5108 -1.514938 7.888988 
1 1 1    2    1   32 o  140.174   3.5923  198.273   9.4489  194.865   16.442  199.954   11.546  139.156   5.9078  141.192   4.0887 -2.036255 7.184663 
1 1 1    2    1   33 o  210.076   4.1573  443.192   16.491  449.353   28.557  440.109   20.199  210.907   6.7701  209.246   4.8267 1.660416 8.314525 
1 1 1    2    1   34 o   55.219   3.9884   30.611   4.3872   34.735   6.4223   27.003   6.0072   58.704   5.4701   51.734   5.8059 6.970432 7.976882 
1 1 1    2    1   35 o  106.655   5.4132   0.0000   0.0000  ?   ?   114.805   11.547  ?   ?   106.655   5.4132      ?      ? 
1 1 1    2    1   36 o   80.653   3.8328   0.0000   0.0000  ?   ?    65.429   6.1825  ?   ?    80.653   3.8328      ?      ? 
1 1 1    2    1   37 o   49.181   3.3908   23.515   3.2211   28.127   5.4714   21.069   3.9848   52.679   5.1931   45.683   4.3613 6.995613 6.781550 
1 1 1    2    1   38 o  131.043   2.8561  173.383   7.4853  171.961   10.597  174.799   10.575  130.500   4.0600  131.586   4.0183 -1.085236 5.712285 
1 1 1    2    1   39 o   81.832   2.6675   67.668   4.3642   66.163   6.2002   69.147   6.1441   80.917   3.8312   82.748   3.7126 -1.830490 5.334907 
1 1 1    2    1   40 o   76.534   2.7009   59.250   4.1323   57.057   5.8327   61.460   5.8551   75.097   3.8834   77.971   3.7547 -2.873253 5.401749 
1 1 1    2    1   41 o   39.348   3.0962   16.079   2.3701   19.879   3.3081   12.070   3.3974   44.318   3.7323   34.378   4.9412 9.939945 6.192352 
1 1 1    2    1   42 o   36.757   3.8601   14.300   2.6197   13.353   4.3712   14.831   3.2725   35.343   6.4208   38.171   4.2867 -2.827713 7.720271 
1 1 1    2    1   43 o   22.457   4.3925   5.2962   1.9675   5.9904   3.3480   4.9299   2.4317   23.510   6.7589   21.404   5.6119 2.106724 8.784964 
1 1 1    2    1   44 o   37.668   4.0735   15.292   2.6961   15.677   3.2269   14.403   4.9064   39.129   4.1234   36.206   7.0264 2.923317 8.146920 
1 1 1    2    1   45 o   25.842   4.2583   8.7081   2.3435   11.612   2.7857   1.6754   4.3349   33.617   4.1433   18.067   7.4407 15.54978 8.516543 
1 1 1    2    1   46 o   57.437   3.2070   32.446   3.5278   40.464   6.1490   28.511   4.3072   62.263   4.9379   52.611   4.0935 9.652496 6.414010 
1 1 1    2    1   47 o   34.864   3.2606   12.870   2.2430   14.340   3.0686   11.183   3.2869   37.183   4.1263   32.546   5.0496 4.637104 6.521157 
1 1 1    2    1   48 o   30.057   4.4897   11.079   2.4516   7.4804   4.4553   12.642   2.9360   25.277   7.9291   34.836   4.2140 -9.558878 8.979362 
1 1 1    2    1   49 o   35.156   4.7040   14.123   3.1867   14.028   4.5290   14.215   4.4847   35.002   6.7090   35.309   6.5955 -0.3076859 9.408043 
1 1 1    2    1   50 o   49.612   3.4276   25.966   3.2330   25.044   3.9736   27.773   5.5610   48.821   4.0695   50.403   5.5165 -1.582256 6.855170 
1 1 1    2    1   51 o   38.649   4.1914   17.490   2.8788   15.014   4.9338   18.769   3.5449   35.257   7.2454   42.041   4.2160 -6.783443 8.382775 
1 1 1    2    1   52 o   15.236   4.0849   1.9592   1.9510  -3.3724   3.9751   3.6512   2.2393   12.533   5.9294   17.939   5.6203 -5.405981 8.169793 
1 1 1    2    1   53 o   24.538   3.7654   7.0546   1.8014   8.2799   2.5249   5.7844   2.5709   27.058   4.8405   22.017   5.7691 5.041681 7.530845 
1 1 1    2    1   54 o   15.061   3.9881   2.3132   1.6269   2.7255   2.3609   1.9404   2.2450   15.816   5.7550   14.306   5.5226 1.509295 7.976146 
1 1 1    2    1   55 o   26.597   3.6780   8.2347   1.8845   9.1976   2.7626   7.3968   2.5771   28.159   5.0922   25.034   5.3086 3.125444 7.356016 
1 1 1    2    2    0 o  304.946   4.2190  931.401   36.358  931.401   36.358  931.401   36.358  304.946   5.9665  304.946   5.9665 -0.000000 0.000000 
1 1 1    2    2    1 o  260.303   3.7704  678.093   19.628  668.750   27.755  687.438   27.760  258.508   5.3684  262.098   5.2957 -3.589691 7.540828 
1 1 1    2    2    2 o  405.886   5.2982  1649.86   43.009  1655.77   60.824  1643.94   60.825  406.615   7.4793  405.157   7.5063 1.458069 10.59643 
1 1 1    2    2    3 o   31.025   2.2787   9.6349   1.4129   10.016   1.9913   9.2490   2.0050   31.643   3.1465   30.408   3.2968 1.235497 4.557319 
1 1 1    2    2    4 o  336.937   4.5472  1136.72   30.641  1124.82   43.330  1148.64   43.336  335.170   6.4639  338.704   6.3973 -3.534332 9.094358 
1 1 1    2    2    5 o  385.850   5.0093  1491.44   38.655  1507.51   54.665  1475.37   54.667  387.932   7.0457  383.767   7.1224 4.164398 10.01857 
1 1 1    2    2    6 o  345.676   4.6305  1197.25   32.004  1164.35   45.255  1230.16   45.267  340.917   6.6372  350.436   6.4586 -9.518829 9.260997 
1 1 1    2    2    7 o  637.096   7.8014  4084.15   99.393  4012.11  140.557  4156.20  140.570  631.442   11.130  642.750   10.935 -11.30774 15.60286 
1 1 1    2    2    8 o   67.962   2.9271   45.779   3.7884   44.779   4.6651   47.718   6.4922   66.892   3.4870   69.032   4.7023 -2.139694 5.854163 
1 1 1    2    2    9 o  297.618   5.1356  894.710   28.726  906.624   35.197  870.940   49.714  300.778   5.8510  294.458   8.4417 6.320740 10.27111 
1 1 1    2    2   10 o  504.403   7.9149  2590.47   74.813  2647.27   91.642  2476.96  129.537  513.407   8.9249  495.398   13.074 18.00989 15.82984 
1 1 1    2    2   11 o  176.430   3.7874  312.607   12.590  314.540   15.433  308.760   21.769  177.284   4.3525  175.577   6.1994 1.707031 7.574762 
1 1 1    2    2   12 o  282.348   8.0365  798.786   45.382  798.786   45.382  ?   ?   282.348   8.0365  ?   ?       ?      ? 
1 1 1    2    2   13 o  365.404   9.7292  1338.34   71.101  1338.34   71.101  ?   ?   365.404   9.7292  ?   ?       ?      ? 
1 1 1    2    2   14 o  264.377   7.6941  699.892   40.683  699.892   40.683  ?   ?   264.377   7.6941  ?   ?       ?      ? 
1 1 1    2    2   15 o  416.811   10.827  1741.91   90.259  1741.91   90.259  ?   ?   416.811   10.827  ?   ?       ?      ? 
1 1 1    2    2   16 o  645.187   15.944  4187.93  205.737  4187.93  205.737  ?   ?   645.187   15.944  ?   ?       ?      ? 
1 1 1    2    2   17 o   54.269   5.2183   29.473   5.6639   29.473   5.6639  ?   ?    54.269   5.2183  ?   ?       ?      ? 
1 1 1    2    2   20 o  382.268   10.126  1467.75   77.418  1467.75   77.418  ?   ?   382.268   10.126  ?   ?       ?      ? 
1 1 1    2    2   22 o  431.256   11.212  1874.83   96.706  1874.83   96.706  ?   ?   431.256   11.212  ?   ?       ?      ? 
1 1 1    2    2   23 o  262.380   5.4526  692.033   28.612  688.878   40.530  695.168   40.398  261.778   7.7413  262.982   7.6807 -1.203156 10.90512 
1 1 1    2    2   24 o  210.194   4.7725  443.906   20.061  451.959   28.439  435.930   28.304  212.098   6.7042  208.290   6.7943 3.808090 9.545062 
1 1 1    2    2   25 o  167.620   4.2977  282.115   14.406  278.211   20.448  285.962   20.298  166.462   6.1420  168.779   6.0131 -2.317078 8.595428 
1 1 1    2    2   26 o   42.346   5.4778   17.995   4.6392   17.995   4.6392  ?   ?    42.346   5.4778  ?   ?       ?      ? 
1 1 1    2    2   27 o  272.974   7.9571  751.529   43.441  751.529   43.441  ?   ?   272.974   7.9571  ?   ?       ?      ? 
1 1 1    2    2   28 o  259.923   7.7067  681.053   40.063  681.053   40.063  ?   ?   259.923   7.7067  ?   ?       ?      ? 
1 1 1    2    2   29 o   63.762   3.7806   40.817   4.8122   37.587   6.7383   44.178   6.8748   61.180   5.5070   66.344   5.1812 -5.163868 7.561161 
1 1 1    2    2   30 o  159.088   4.2663  254.569   13.572  251.336   19.302  257.730   19.087  158.079   6.1051  160.098   5.9610 -2.019730 8.532619 
1 1 1    2    2   31 o  107.280   3.3392  114.931   6.8119  117.421   11.653  113.639   8.3956  108.097   5.3902  106.462   3.9430 1.634796 6.678420 
1 1 1    2    2   32 o  113.694   3.3431  128.384   7.2047  134.161   12.472  125.491   8.8263  115.523   5.3983  111.865   3.9451 3.657921 6.686172 
1 1 1    2    2   33 o   81.951   3.2815   67.352   5.0994   67.910   8.7454   67.065   6.2769   82.144   5.3232   81.757   3.8387 0.3875885 6.562947 
1 1 1    2    2   34 o   34.035   4.6854   12.130   3.0707   11.548   4.3867   12.690   4.2998   33.177   6.8448   34.894   6.4001 -1.717098 9.370785 
1 1 1    2    2   35 o  153.099   4.2323  237.180   12.954  230.837   18.399  243.415   18.241  151.038   6.0908  155.161   5.8781 -4.122879 8.464647 
1 1 1    2    2   36 o  157.694   4.2508   0.0000   0.0000  ?   ?   250.475   13.406  ?   ?   157.694   4.2508      ?      ? 
1 1 1    2    2   37 o   77.265   3.7982   0.0000   0.0000  ?   ?    60.137   5.8694  ?   ?    77.265   3.7982      ?      ? 
1 1 1    2    2   38 o   57.174   3.4484   33.671   3.6809   31.648   6.3819   34.679   4.5059   55.716   5.7271   58.632   3.8425 -2.915657 6.896736 
1 1 1    2    2   39 o   19.358   3.8671   3.9480   2.0336  -3.0266   3.6907   6.9889   2.4369   12.908   5.9852   25.808   4.8985 -12.89996 7.734187 
1 1 1    2    2   40 f   68.557   2.6893   47.533   3.6874   47.877   5.2267   47.192   5.2030   68.805   3.7982   68.309   3.8084 0.4955521 5.378686 
1 1 1    2    2   41 o   40.882   3.6262   17.204   2.8226   16.735   4.7459   17.460   3.5111   40.302   5.8880   41.462   4.2341 -1.160080 7.252302 
1 1 1    2    2   42 o   34.162   3.7341   11.012   2.4146   15.214   4.3666   9.1618   2.8980   38.399   5.6858   29.925   4.8420 8.473475 7.468194 
1 1 1    2    2   43 o   84.529   2.7114   72.732   4.5834   71.343   6.4530   74.146   6.5112   83.707   3.8545   85.352   3.8144 -1.644371 5.422792 
1 1 1    2    2   44 o   36.083   3.1198   13.314   2.2223   16.442   3.2663   10.618   3.0322   40.082   4.0746   32.084   4.7254 7.997478 6.239540 
1 1 1    2    2   45 o   35.962   4.3089   14.580   2.6987   15.605   3.2418   12.267   4.8708   38.959   4.1606   32.965   7.5469 5.993748 8.617784 
1 1 1    2    2   46 o   59.923   3.8976   37.912   4.6672   38.958   6.5373   36.826   6.6653   60.844   5.3722   59.001   5.6484 1.842758 7.795200 
1 1 1    2    2   47 o   26.024   3.7713   7.4139   1.8943   7.2630   2.6288   7.5769   2.7322   25.761   5.2840   26.288   5.3823 -0.5263939 7.542550 
1 1 1    2    2   48 o   60.177   3.4945   39.011   3.9121   36.144   6.7562   40.457   4.7983   57.829   5.8415   62.525   3.8371 -4.696125 6.988997 
1 1 1    2    2   49 o   17.977   4.3715   3.2389   1.8423   2.7121   2.2935   4.1972   3.0932   16.339   5.6988   19.614   6.6305 -3.274887 8.742961 
1 1 1    2    2   50 o   10.125   3.2868  -1.2741   1.5052  -1.6140   2.0257  -0.8550   2.2492   9.4307   4.3963   10.820   4.8871 -1.389281 6.573541 
1 1 1    2    2   51 o   46.976   3.5104   23.437   3.1839   26.055   5.3361   21.990   3.9676   48.547   5.4958   45.404   4.3692 3.143227 7.020900 
1 1 1    2    2   52 o   45.491   3.3970   21.290   2.9413   26.594   5.1962   18.789   3.5680   49.042   5.2977   41.941   4.2536 7.101128 6.794006 
1 1 1    2    2   53 o   16.717   3.9231   2.9826   1.7831  -0.0369   2.7806   5.0913   2.3237   12.658   5.5922   20.776   5.5036 -8.118075 7.846164 
1 1 1    2    2   54 o   29.533   4.0412   10.833   2.2250   8.2669   3.5927   12.430   2.8338   25.305   6.9074   33.761   4.1969 -8.456091 8.082465 
1 1 1    2    2   55 o   24.573   3.8904   7.1964   1.8613   7.4899   2.7216   6.9385   2.5514   24.995   5.5861   24.151   5.4164 0.8440342 7.780870 
1 1 1    2    3    0 o  507.602   6.3908  2581.87   91.689  2581.87   91.689  2581.87   91.689  507.602   9.0380  507.602   9.0380 -0.000000 0.000000 
1 1 1    2    3    1 o  165.786   2.9717  275.024   9.8510  282.164   13.934  267.891   13.928  167.938   4.1487  163.633   4.2559 4.304688 5.943463 
1 1 1    2    3    2 o  338.276   4.5631  1145.65   30.872  1144.24   43.660  1147.07   43.659  338.067   6.4573  338.486   6.4492 -0.4184265 9.126237 
1 1 1    2    3    3 o   89.059   2.4037   79.344   4.2812   79.916   6.0524   78.771   6.0568   89.380   3.3858   88.737   3.4127 0.6427002 4.807307 
1 1 1    2    3    4 o  375.265   4.9285  1410.57   36.988  1393.89   52.305  1427.25   52.312  373.043   7.0106  377.487   6.9289 -4.444427 9.856928 
1 1 1    2    3    5 o  111.975   2.3370  124.552   5.1361  121.021   6.6098  129.933   8.1600  109.991   3.0047  113.960   3.5802 -3.969643 4.673954 
1 1 1    2    3    6 o  231.103   3.1218  532.003   14.161  521.643   18.259  547.640   22.431  228.312   3.9987  233.895   4.7952 -5.582840 6.243683 
1 1 1    2    3    7 o  208.888   3.2969  436.865   13.774  438.195   19.474  435.533   19.483  209.207   4.6543  208.569   4.6707 0.6375122 6.593794 
1 1 1    2    3    8 o  354.698   4.7250  1261.62   33.519  1263.88   47.400  1259.37   47.405  355.016   6.6758  354.379   6.6884 0.6367188 9.449947 
1 1 1    2    3    9 o  190.205   3.1514  362.220   11.988  361.956   17.014  362.481   16.893  190.135   4.4742  190.275   4.4392 -0.1396484 6.302774 
1 1 1    2    3   10 o  153.124   2.8513  234.644   8.7316  236.620   12.417  232.711   12.281  153.762   4.0378  152.486   4.0268 1.275101 5.702535 
1 1 1    2    3   11 o  130.372   2.6919  170.035   7.0184  172.390   10.002  167.751   9.8510  131.261   3.8098  129.483   3.8040 1.778183 5.383773 
1 1 1    2    3   12 o  121.341   2.5957  147.290   6.2901  158.178   8.9786  136.795   8.8147  125.746   3.5701  116.935   3.7690 8.810547 5.191478 
1 1 1    2    3   13 o   36.477   3.0476   13.646   2.0678   12.377   3.5812   14.280   2.5326   35.170   5.0911   37.784   3.3514 -2.613911 6.095211 
1 1 1    2    3   14 o  660.178   11.585  4385.33  152.926  4281.69  216.338  4488.85  216.203  652.332   16.582  668.024   16.182 -15.69226 23.16950 
1 1 1    2    3   15 o  376.499   9.9645  1420.71   75.033  1420.71   75.033  ?   ?   376.499   9.9645  ?   ?       ?      ? 
1 1 1    2    3   16 o  329.331   8.9887  1086.72   59.205  1086.72   59.205  ?   ?   329.331   8.9887  ?   ?       ?      ? 
1 1 1    2    3   17 o  258.891   5.3705  671.336   27.807  667.859   39.390  674.790   39.260  258.221   7.6271  259.561   7.5627 -1.339966 10.74096 
1 1 1    2    3   18 o  106.622   5.2046   0.0000   0.0000  ?   ?   113.779   11.099  ?   ?   106.622   5.2046      ?      ? 
1 1 1    2    3   19 o  108.994   5.2507   0.0000   0.0000  ?   ?   118.908   11.446  ?   ?   108.994   5.2507      ?      ? 
1 1 1    2    3   20 o  560.018   14.054   0.0000   0.0000  ?   ?   3164.73  157.410  ?   ?   560.018   14.054      ?      ? 
1 1 1    2    3   21 o  266.043   7.7422   0.0000   0.0000  ?   ?   710.377   41.195  ?   ?   266.043   7.7422      ?      ? 
1 1 1    2    3   22 o  171.269   4.3119  294.085   14.768  290.181   20.942  297.948   20.830  170.134   6.1544  172.404   6.0409 -2.270004 8.623811 
1 1 1    2    3   23 o  414.284   7.7018  1735.10   63.805  1701.94   90.293  1768.17   90.174  410.284   11.004  418.284   10.779 -7.999878 15.40358 
1 1 1    2    3   24 o   93.743   3.6291   88.125   6.8034   87.628   9.6724   88.612   9.5712   93.479   5.1736   94.006   5.0907 -0.5272217 7.258168 
1 1 1    2    3   25 o   42.553   3.6346   18.046   3.0699   21.437   4.5241   15.151   4.1794   46.241   4.8918   38.865   5.3768 7.376404 7.269137 
1 1 1    2    3   26 o  281.127   5.7173  796.563   32.146  800.361   45.510  792.781   45.411  281.798   8.0750  280.455   8.0960 1.343292 11.43461 
1 1 1    2    3   27 o  253.797   7.5836  649.179   38.494  649.179   38.494  ?   ?   253.797   7.5836  ?   ?       ?      ? 
1 1 1    2    3   28 o  167.722   6.1145  282.732   20.511  282.732   20.511  ?   ?   167.722   6.1145  ?   ?       ?      ? 
1 1 1    2    3   29 o  137.991   4.0244  191.269   11.106  193.943   15.759  188.631   15.654  138.951   5.6708  137.031   5.7120 1.920395 8.048872 
1 1 1    2    3   30 o  152.580   4.1781  234.114   12.745  241.856   18.061  226.434   17.989  155.105   5.8220  150.055   5.9941 5.050644 8.356194 
1 1 1    2    3   31 o  107.452   3.8578  116.080   8.2856  114.812   11.886  117.279   11.556  106.870   5.5609  108.033   5.3486 -1.163322 7.715597 
1 1 1    2    3   32 o   98.391   3.8141   97.325   7.5019   97.265   10.773   97.383   10.453   98.354   5.4767   98.429   5.3099 -0.7575226E-01 7.628137 
1 1 1    2    3   33 o  102.300   3.8220  105.355   7.8173  105.797   11.207  104.936   10.910  102.501   5.4666  102.099   5.3429 0.4018936 7.643931 
1 1 1    2    3   34 o   87.775   3.7774   77.693   6.6248   76.050   9.5179   79.237   9.2268   86.857   5.4791   88.693   5.2015 -1.836349 7.554859 
1 1 1    2    3   35 o  112.368   3.3407  127.040   7.0883  127.664   12.248  126.725   8.6918  112.441   5.4463  112.296   3.8701 0.1453400 6.681322 
1 1 1    2    3   36 o   62.225   3.3422   40.402   3.8905   35.040   6.5651   43.304   4.8299   58.824   5.5803   65.626   3.6799 -6.802025 6.684399 
1 1 1    2    3   37 o   20.030   5.7995   0.0000   0.0000  ?   ?    4.1696   2.4564  ?   ?    20.030   5.7995      ?      ? 
1 1 1    2    3   38 o   14.548   5.5442   0.0000   0.0000  ?   ?    1.5175   2.2417  ?   ?    14.548   5.5442      ?      ? 
1 1 1    2    3   39 o   91.166   3.3635   85.105   5.7487   82.590   9.9726   86.357   7.0352   89.886   5.5474   92.447   3.8050 -2.560776 6.726901 
1 1 1    2    3   40 o   72.882   3.3748   54.598   4.6022   52.579   7.9953   55.598   5.6280   71.626   5.5813   74.139   3.7956 -2.513100 6.749627 
1 1 1    2    3   41 o   82.949   3.8809   70.610   6.4227   64.282   8.9713   77.262   9.1990   79.064   5.6734   86.834   5.2969 -7.769150 7.761755 
1 1 1    2    3   42 o   20.649   3.7972   4.2202   1.7181   7.3325   2.5799   1.7400   2.3030   26.328   5.0809   14.971   5.6445 11.35723 7.594456 
1 1 1    2    3   43 o   82.002   2.7009   68.444   4.4291   69.914   6.2918   66.999   6.2360   82.884   3.7955   81.120   3.8437 1.764458 5.401880 
1 1 1    2    3   44 f   37.638   3.9085   15.140   2.7241   15.613   3.4077   14.301   4.5342   38.990   4.3700   36.286   6.4815 2.704315 7.817060 
1 1 1    2    3   45 o   80.929   2.7176   67.096   4.3979   68.584   6.2263   65.614   6.2129   81.844   3.8038   80.014   3.8824 1.830261 5.435194 
1 1 1    2    3   46 o   17.498   4.7870   1.9572   2.4656   0.1754   3.2967   4.2193   3.7145   14.565   6.2648   20.430   7.2398 -5.864684 9.574033 
1 1 1    2    3   47 o   33.553   3.9670   11.769   2.4398   10.975   2.9486   13.493   4.3448   32.393   4.5513   34.714   6.4986 -2.320732 7.933908 
1 1 1    2    3   48 o   30.482   3.8534   9.4427   2.2338   7.4921   2.7700   13.071   3.7777   26.018   5.4937   34.947   5.4049 -8.929335 7.706709 
1 1 1    2    3   49 o   25.705   4.2303   7.4590   2.0341   7.4620   2.4729   7.4528   3.5768   26.130   4.9126   25.280   6.8883 0.8502083 8.460650 
1 1 1    2    3   50 o   15.775   3.9233   2.5211   1.5334   2.3439   2.0618   2.7404   2.2939   15.270   5.3956   16.280   5.6972 -1.010262 7.846661 
1 1 1    2    3   51 o   12.895   3.5622   1.1388   1.3873   2.0751   1.9128   0.1000   2.0149   14.478   5.1888   11.312   4.8819 3.166325 7.124394 
1 1 1    2    3   52 o   23.617   4.6489   7.1000   2.2276   5.0802   4.3324   7.8259   2.5973   20.879   7.7678   26.355   5.1099 -5.475843 9.297865 
1 1 1    2    3   53 o   15.238   4.5319   1.5839   2.2863  -2.1055   4.9076   2.6066   2.5838   14.557   6.8079   15.919   5.9836 -1.362223 9.063704 
1 1 1    2    3   54 o   23.595   4.9861   7.0897   2.6084   9.8416   3.9155   4.8941   3.4974   27.479   7.0818   19.710   7.0210 7.769468 9.972280 
1 1 1    2    3   55 o   19.010   4.4910   4.6818   2.1579   1.7819   3.9595   5.9069   2.5737   16.025   6.8783   21.994   5.7763 -5.969223 8.982040 
1 1 1    2    4    0 o  178.237   3.0746  318.340   15.479  318.340   15.479  318.340   15.479  178.237   4.3481  178.237   4.3481 -0.000000 0.000000 
1 1 1    2    4    1 o  363.845   4.8329  1325.76   35.166  1309.81   49.731  1341.71   49.734  361.653   6.8755  366.037   6.7936 -4.384033 9.665707 
1 1 1    2    4    2 o  406.617   5.3341  1656.37   43.378  1665.55   61.347  1647.20   61.345  407.745   7.5228  405.489   7.5643 2.255676 10.66821 
1 1 1    2    4    3 o  426.019   5.5583  1819.00   47.349  1861.48   66.967  1776.53   66.957  431.004   7.7687  421.034   7.9515 9.970459 11.11667 
1 1 1    2    4    4 o  447.951   5.1817  2007.48   45.516  1994.46   58.753  2027.02   71.981  446.226   6.5833  449.676   8.0037 -3.450226 10.36336 
1 1 1    2    4    5 f   47.143   2.1257   22.249   1.9538   22.304   2.5002   22.163   3.1312   47.220   2.6474   47.066   3.3264 0.1539917 4.251319 
1 1 1    2    4    6 o  483.975   5.5312  2347.44   52.473  2338.11   67.724  2361.44   83.001  482.924   7.0119  485.026   8.5564 -2.101257 11.06246 
1 1 1    2    4    7 o  211.732   3.0725  447.910   12.752  444.320   16.441  453.331   20.202  210.692   3.9016  212.771   4.7474 -2.078873 6.144917 
1 1 1    2    4    8 o  223.017   3.1285  497.270   13.672  494.458   17.625  501.517   21.664  222.254   3.9650  223.780   4.8404 -1.526337 6.257096 
1 1 1    2    4    9 o  470.336   5.4477  2210.79   50.311  2174.32   64.976  2265.39   79.505  465.654   6.9768  475.018   8.3686 -9.364441 10.89540 
1 1 1    2    4   10 o  129.978   2.7090  169.073   7.0407  167.928   10.039  170.182   9.8773  129.544   3.8747  130.412   3.7870 -0.8682098 5.417944 
1 1 1    2    4   11 o  351.156   4.6147  1234.88   32.407  1253.92   45.917  1215.98   45.745  353.855   6.4881  348.456   6.5640 5.399292 9.229359 
1 1 1    2    4   12 o  604.705   7.4351  3667.44   89.920  3676.61  127.246  3658.29  127.087  605.461   10.508  603.949   10.521 1.512451 14.87016 
1 1 1    2    4   13 o  460.041   5.8100  2119.87   53.448  2168.33   75.672  2071.62   75.501  465.295   8.1316  454.786   8.3007 10.50912 11.62002 
1 1 1    2    4   14 o  323.506   5.4058  1053.64   32.946  1065.20   40.431  1030.79   56.839  326.234   6.1966  320.777   8.8596 5.456818 10.81158 
1 1 1    2    4   15 o  168.117   6.0032  282.869   20.185  282.869   20.185  ?   ?   168.117   6.0032  ?   ?       ?      ? 
1 1 1    2    4   16 o  700.557   12.193  4944.43  170.841  4921.57  241.684  4967.26  241.527  698.924   17.290  702.189   17.198 -3.264526 24.38665 
1 1 1    2    4   17 o  592.075   10.461  3527.92  123.865  3474.58  175.246  3581.16  175.099  587.573   14.913  596.577   14.675 -9.004272 20.92252 
1 1 1    2    4   18 o  326.756   8.9199   0.0000   0.0000  ?   ?   1070.40   58.293  ?   ?   326.756   8.9199      ?      ? 
1 1 1    2    4   19 o  259.664   7.5950   0.0000   0.0000  ?   ?   675.624   39.443  ?   ?   259.664   7.5950      ?      ? 
1 1 1    2    4   20 o  128.996   5.4607   0.0000   0.0000  ?   ?   166.651   14.088  ?   ?   128.996   5.4607      ?      ? 
1 1 1    2    4   21 o  145.633   4.0670  212.679   11.836  204.346   16.820  220.854   16.659  142.798   5.8894  148.468   5.6104 -5.670288 8.133987 
1 1 1    2    4   22 o   35.300   4.0520   12.854   2.7541   11.108   4.0407   14.369   3.7638   32.726   6.4019   37.874   4.9689 -5.147747 8.103953 
1 1 1    2    4   23 o   58.179   3.5890   34.056   4.1605   31.698   6.0003   36.240   5.7741   56.224   5.3360   60.134   4.8010 -3.909691 7.177943 
1 1 1    2    4   24 o  211.734   4.7810  450.461   20.246  452.604   28.700  448.338   28.565  212.236   6.7613  211.233   6.7616 1.002731 9.562072 
1 1 1    2    4   25 f  271.124   5.5743  740.057   30.226  737.927   42.816  742.173   42.677  270.729   7.9075  271.518   7.8590 -0.7890930 11.14865 
1 1 1    2    4   26 o  167.539   4.2919  282.011   14.379  277.985   20.393  285.992   20.279  166.342   6.1297  168.736   6.0090 -2.393768 8.583813 
1 1 1    2    4   27 o   67.448   3.5605   45.671   4.7965   42.705   6.7507   48.695   6.8163   65.229   5.1746   69.668   4.8920 -4.438187 7.120985 
1 1 1    2    4   28 o  195.280   6.5413  383.549   25.547  383.549   25.547  ?   ?   195.280   6.5413  ?   ?       ?      ? 
1 1 1    2    4   29 o  398.722   10.602  1615.19   84.544  1615.19   84.544  ?   ?   398.722   10.602  ?   ?       ?      ? 
1 1 1    2    4   30 o  300.719   6.0243  914.746   36.232  910.956   51.314  918.514   51.166  300.086   8.5499  301.352   8.4894 -1.266693 12.04867 
1 1 1    2    4   31 o  194.863   4.6321  382.509   18.052  384.388   25.652  380.667   25.409  195.334   6.5661  194.393   6.5354 0.9411469 9.264205 
1 1 1    2    4   32 o  216.662   4.8971  473.601   21.220  473.304   30.082  473.895   29.938  216.589   6.9445  216.735   6.9066 -0.1455078 9.794244 
1 1 1    2    4   33 o  125.445   3.9678  158.529   9.9535  162.323   14.182  154.846   13.973  126.928   5.5866  123.962   5.6361 2.966003 7.935683 
1 1 1    2    4   34 o  211.844   4.8626  454.568   20.602  453.775   29.237  455.349   29.034  211.649   6.9071  212.039   6.8464 -0.3906403 9.725238 
1 1 1    2    4   35 o   36.182   4.4541   13.568   3.1217   12.700   4.6405   14.286   4.2190   34.770   6.9188   37.594   5.6112 -2.824959 8.908136 
1 1 1    2    4   36 o   72.113   3.7306   52.623   5.3745   52.176   7.7685   53.033   7.4432   71.798   5.4100   72.428   5.1383 -0.6301422 7.461257 
1 1 1    2    4   37 o   96.876   5.2825   0.0000   0.0000  ?   ?    95.240   10.235  ?   ?    96.876   5.2825      ?      ? 
1 1 1    2    4   38 o   25.298   5.6854   0.0000   0.0000  ?   ?    6.7779   2.8063  ?   ?    25.298   5.6854      ?      ? 
1 1 1    2    4   39 o   28.729   4.3449   9.7100   2.3150   5.7351   4.1079   11.560   2.8023   23.668   7.6366   33.790   4.1467 -10.12248 8.689848 
1 1 1    2    4   40 o   55.967   4.0124   31.994   4.4787   28.980   6.1179   35.475   6.5744   53.119   5.7587   58.816   5.5889 -5.696732 8.024856 
1 1 1    2    4   41 o   19.161   4.0487   3.9032   1.9709  -0.7551   3.4474   6.1651   2.4022   14.219   6.2604   24.104   5.1356 -9.885268 8.097354 
1 1 1    2    4   42 o   48.738   3.4639   25.037   3.1622   22.162   5.3438   26.587   3.9228   46.296   5.7713   51.180   3.8324 -4.883564 6.927836 
1 1 1    2    4   43 o   19.291   4.3761   3.9621   1.9533   2.0688   3.4061   4.8899   2.3843   17.266   6.7740   21.316   5.5421 -4.050518 8.752210 
1 1 1    2    4   44 o   27.116   4.5331   9.0619   2.4823   11.344   2.9866   3.9645   4.4640   33.208   4.4968   21.024   7.8724 12.18338 9.066188 
1 1 1    2    4   45 o   38.884   3.0802   15.651   2.3869   14.560   3.4317   16.673   3.3222   37.506   4.5749   40.263   4.1256 -2.757271 6.160389 
1 1 1    2    4   46 o   54.343   2.7216   30.561   2.9248   31.960   3.9154   28.794   4.3994   55.887   3.5029   52.798   4.1662 3.088776 5.443161 
1 1 1    2    4   47 o   25.004   6.9801   7.1653   3.6223   7.1653   3.6223  ?   ?    25.004   6.9801  ?   ?       ?      ? 
1 1 1    2    4   48 o   45.752   3.9207   21.725   3.5876   21.725   3.5876  ?   ?    45.752   3.9207  ?   ?       ?      ? 
1 1 1    2    4   49 o   70.728   2.6111   51.733   3.6532   50.988   4.8108   52.747   5.6144   70.306   3.4214   71.151   3.9454 -0.8449173 5.222288 
1 1 1    2    4   50 o   30.491   4.6084   10.701   2.4514   10.712   2.8386   10.669   4.8620   31.746   4.4708   29.236   8.0599 2.510695 9.216879 
1 1 1    2    4   51 o   17.977   4.2546   3.5284   1.7794   3.1368   2.3178   4.0905   2.7768   16.974   5.7395   18.981   6.2822 -2.006823 8.509294 
1 1 1    2    4   52 o   22.193   4.6506   6.1127   2.3612   3.5159   3.6696   7.9473   3.0845   18.401   7.0699   25.985   6.0438 -7.583290 9.301149 
1 1 1    2    4   53 o   21.562   5.2539   5.0072   2.2885   8.0534   5.2986   4.3086   2.5374   24.091   8.6358   19.034   5.9865 5.057262 10.50786 
1 1 1    2    4   54 o   46.667   3.9893   0.0000   0.0000  ?   ?    23.619   3.7234  ?   ?    46.667   3.9893      ?      ? 
1 1 1    2    4   55 o   20.266   4.7798   4.0500   2.3830   9.3613   4.0832   1.3065   2.9346   26.287   7.4345   14.244   6.0096 12.04334 9.559606 
1 1 1    2    5    0 o  530.468   6.6476  2821.00   99.670  2821.00   99.670  2821.00   99.670  530.468   9.4011  530.468   9.4011 -0.000000 0.000000 
1 1 1    2    5    1 o  442.313   5.6839  1961.54   50.258  1892.57   71.068  2030.54   71.083  434.515   8.1779  450.112   7.8961 -15.59641 11.36778 
1 1 1    2    5    2 f  330.478   4.5204  1093.85   29.877  1085.42   42.255  1102.28   42.250  329.203   6.4178  331.753   6.3677 -2.550110 9.040819 
1 1 1    2    5    3 o  174.115   2.7854  303.223   9.5033  302.704   12.262  304.003   15.037  173.940   3.5249  174.291   4.3139 -0.3511047 5.570881 
1 1 1    2    5    4 o  231.875   3.2223  535.779   14.669  526.000   18.929  550.481   23.209  229.258   4.1283  234.493   4.9487 -5.234726 6.444579 
1 1 1    2    5    5 o  265.207   3.1012  704.051   16.449  704.628   23.262  703.474   23.264  265.316   4.3838  265.098   4.3877 0.2176208 6.202423 
1 1 1    2    5    6 o   73.658   1.9573   54.301   2.8823   55.798   4.0627   52.783   4.0897   74.682   2.7200   72.635   2.8153 2.046562 3.914582 
1 1 1    2    5    7 o  136.366   2.2627  186.089   6.1708  188.141   8.7155  184.027   8.7382  137.121   3.1780  135.612   3.2218 1.508789 4.525444 
1 1 1    2    5    8 o  218.977   2.7867  479.958   12.205  481.341   17.257  478.573   17.263  219.293   3.9346  218.661   3.9475 0.6320496 5.573464 
1 1 1    2    5    9 o  429.410   5.0282  1846.19   42.327  1860.55   66.964  1836.63   54.623  430.694   7.7739  428.126   6.3794 2.567596 10.05634 
1 1 1    2    5   10 o  206.635   2.9765  424.666   12.096  413.524   15.642  441.240   19.077  203.295   3.8471  209.974   4.5428 -6.678955 5.952940 
1 1 1    2    5   11 o  382.016   4.5593  1455.01   34.210  1429.40   44.195  1493.29   54.035  377.882   5.8478  386.150   6.9967 -8.268127 9.118642 
1 1 1    2    5   12 o  418.595   5.3173  1754.71   44.511  1788.52   63.045  1721.12   62.851  422.619   7.4588  414.570   7.5803 8.049530 10.63457 
1 1 1    2    5   13 o  508.844   6.4068  2594.10   65.196  2633.58   92.300  2554.80   92.103  512.713   9.0012  504.974   9.1196 7.739105 12.81357 
1 1 1    2    5   15 o  413.884   10.759  1717.67   89.059  1717.67   89.059  ?   ?   413.884   10.759  ?   ?       ?      ? 
1 1 1    2    5   16 o  295.151   5.8271  872.692   34.395  886.038   48.731  859.442   48.554  297.402   8.1928  292.899   8.2885 4.503632 11.65423 
1 1 1    2    5   17 o  218.937   4.2275  482.548   17.399  471.895   30.144  487.870   21.306  217.074   6.9433  220.800   4.8247 -3.726715 8.455023 
1 1 1    2    5   18 o  117.527   3.8355   0.0000   0.0000  ?   ?   138.192   9.0156  ?   ?   117.527   3.8355      ?      ? 
1 1 1    2    5   19 o  127.643   5.4185   0.0000   0.0000  ?   ?   163.110   13.833  ?   ?   127.643   5.4185      ?      ? 
1 1 1    2    5   20 o  252.475   7.4629   0.0000   0.0000  ?   ?   639.417   37.684  ?   ?   252.475   7.4629      ?      ? 
1 1 1    2    5   21 o  530.008   9.4822  2840.35  100.513  2839.15  142.227  2841.55  142.067  529.892   13.420  530.125   13.399 -0.2332764 18.96444 
1 1 1    2    5   22 o  124.632   5.3972   0.0000   0.0000  ?   ?   155.674   13.453  ?   ?   124.632   5.3972      ?      ? 
1 1 1    2    5   23 o  122.552   3.8186  150.608   9.3587  153.213   13.316  148.064   13.156  123.600   5.3867  121.504   5.4138 2.096306 7.637152 
1 1 1    2    5   24 o  171.223   4.3161  294.371   14.778  290.396   20.980  298.285   20.820  170.069   6.1680  172.378   6.0392 -2.309052 8.632284 
1 1 1    2    5   25 o  131.842   3.9315  174.490   10.362  169.715   14.711  179.191   14.599  130.044   5.6563  133.641   5.4618 -3.597153 7.862950 
1 1 1    2    5   26 o   81.665   3.5797   66.935   5.8400   62.936   8.2228   71.004   8.2956   79.196   5.1915   84.133   4.9300 -4.937431 7.159366 
1 1 1    2    5   27 o  226.325   5.0025  515.929   22.634  499.612   32.057  532.151   31.962  222.729   7.1963  229.922   6.9507 -7.193222 10.00494 
1 1 1    2    5   28 o  179.638   6.2827  324.423   22.572  324.423   22.572  ?   ?   179.638   6.2827  ?   ?       ?      ? 
1 1 1    2    5   29 o  146.201   5.8494  214.812   17.104  214.812   17.104  ?   ?   146.201   5.8494  ?   ?       ?      ? 
1 1 1    2    5   30 f  163.202   6.0834  267.935   19.857  267.935   19.857  ?   ?   163.202   6.0834  ?   ?       ?      ? 
1 1 1    2    5   31 o  108.366   3.8429  118.045   8.3271  117.713   11.887  118.365   11.669  108.210   5.4924  108.521   5.3763 -0.3109894 7.685786 
1 1 1    2    5   32 o  114.312   3.8446  131.333   8.7860  136.714   12.579  126.209   12.277  116.602   5.3942  112.023   5.4796 4.579247 7.689133 
1 1 1    2    5   33 o   91.039   3.7577   83.438   6.8407   85.269   9.7759   81.681   9.5756   92.017   5.3120   90.060   5.3162 1.957291 7.515307 
1 1 1    2    5   34 o  160.891   4.2850  261.566   13.785  256.554   19.569  266.504   19.422  159.339   6.1408  162.443   5.9780 -3.104492 8.570035 
1 1 1    2    5   35 o   42.815   4.0076   18.632   3.4081   17.639   5.0429   19.466   4.6238   41.727   6.0428   43.904   5.2658 -2.176659 8.015238 
1 1 1    2    5   36 o   56.497   3.7139   32.305   4.1950   33.210   5.9266   31.396   5.9388   57.300   5.1715   55.693   5.3317 1.606735 7.427763 
1 1 1    2    5   37 o  160.714   6.0654   0.0000   0.0000  ?   ?   263.479   19.496  ?   ?   160.714   6.0654      ?      ? 
1 1 1    2    5   38 o   51.296   5.2167   0.0000   0.0000  ?   ?    26.763   5.3520  ?   ?    51.296   5.2167      ?      ? 
1 1 1    2    5   39 o  150.728   5.9372   0.0000   0.0000  ?   ?   232.993   17.898  ?   ?   150.728   5.9372      ?      ? 
1 1 1    2    5   40 o   49.499   3.5270   25.869   3.2037   22.710   5.6119   27.397   3.9020   46.960   5.9752   52.037   3.7492 -5.077522 7.054046 
1 1 1    2    5   41 o   87.639   3.2460   77.462   5.3870   80.777   9.3273   75.803   6.5988   88.778   5.2532   86.500   3.8144 2.278595 6.491913 
1 1 1    2    5   42 o   23.478   4.0389   6.7502   2.1321   0.7622   3.8101   9.4802   2.5727   16.452   6.8898   30.504   4.2169 -14.05230 8.077885 
1 1 1    2    5   43 o   90.202   3.9371   84.621   7.0922   87.387   9.8843   81.686   10.182   91.834   5.3816   88.570   5.7481 3.264008 7.874114 
1 1 1    2    5   44 o   14.831   3.9671   1.7450   1.6032   1.5758   2.4709   1.8680   2.1070   14.894   5.7847   14.767   5.4305 0.1273956 7.934268 
1 1 1    2    5   45 o   83.937   2.8219   72.262   4.7193   73.369   7.0059   71.342   6.3853   84.436   4.1486   83.438   3.8264 0.9979477 5.643805 
1 1 1    2    5   46 o   8.6090   2.8092  -2.3764   1.2769   0.0341   1.6987  -5.5080   1.9362   10.549   4.5159   6.6686   3.3425 3.880858 5.618315 
1 1 1    2    5   47 o   38.774   5.9271   0.0000   0.0000  ?   ?    16.231   4.5963  ?   ?    38.774   5.9271      ?      ? 
1 1 1    2    5   48 o   40.766   3.7191   17.986   2.7173   18.288   3.2273   17.250   5.0369   41.984   3.8434   39.547   6.3682 2.436821 7.438103 
1 1 1    2    5   49 o   19.468   4.3212   3.0487   1.9315   0.9892   2.3311   7.5599   3.4500   13.426   5.4805   25.511   6.6824 -12.08449 8.642355 
1 1 1    2    5   50 o   31.286   4.4240   10.400   2.7682   10.400   2.7682  ?   ?    31.286   4.4240  ?   ?       ?      ? 
1 1 1    2    5   51 o   35.155   3.3245   13.321   2.3367   13.400   3.2719   13.237   3.3383   35.298   4.6346   35.011   4.7674 0.2868042 6.648904 
1 1 1    2    5   52 o   53.323   2.9822   29.839   3.1334   34.006   4.9731   27.095   4.0351   56.170   4.4268   50.477   3.9970 5.693356 5.964308 
1 1 1    2    5   53 o   34.696   4.2579   0.0000   0.0000  ?   ?    13.018   2.9546  ?   ?    34.696   4.2579      ?      ? 
1 1 1    2    5   54 o   26.436   6.2002   7.2167   2.4316   17.198   8.8373   6.3991   2.5292   29.802   11.093   23.071   5.5425 6.731201 12.40044 
1 1 1    2    5   55 o   45.174   3.0186   22.604   2.6889   26.600   3.8059   18.621   3.7994   49.585   3.8377   40.762   4.6605 8.823841 6.037257 
1 1 1    2    6    0 o  267.444   3.8847  716.639   29.358  716.639   29.358  716.639   29.358  267.444   5.4937  267.444   5.4937 -0.000000 0.000000 
1 1 1    2    6    1 f  148.601   2.8672  220.990   8.5210  218.555   12.044  223.430   12.057  147.781   4.0750  149.422   4.0345 -1.640335 5.734354 
1 1 1    2    6    2 o  103.391   2.3248  105.540   4.7320   99.491   6.0997  114.681   7.4989   99.723   3.0583  107.059   3.5022 -7.335182 4.649616 
1 1 1    2    6    3 o  173.312   2.8058  302.692   9.4959  310.763   12.266  290.619   15.002  176.231   3.4801  170.392   4.4022 5.838486 5.611632 
1 1 1    2    6    4 f  124.960   2.2008  156.253   5.4990  152.465   7.7736  160.047   7.7800  123.443   3.1487  126.477   3.0757 -3.033623 4.401577 
1 1 1    2    6    5 o  214.027   2.7485  458.498   11.765  458.747   16.639  458.249   16.637  214.086   3.8861  213.969   3.8878 0.1164703 5.496945 
1 1 1    2    6    6 o  286.818   3.2792  823.860   18.807  805.410   26.593  842.325   26.603  283.600   4.6884  290.035   4.5861 -6.434998 6.558491 
1 1 1    2    6    7 o  382.337   4.0770  1464.77   31.175  1455.08   44.084  1474.45   44.093  381.071   5.7843  383.604   5.7472 -2.532959 8.154044 
1 1 1    2    6    8 o  141.919   2.5829  202.697   7.1712  207.324   9.2843  195.854   11.291  143.949   3.2249  139.889   4.0356 4.059692 5.165870 
1 1 1    2    6    9 f  151.252   2.3528  228.921   7.1152  234.921   10.057  222.907   10.068  153.237   3.2814  149.266   3.3726 3.971588 4.705537 
1 1 1    2    6   10 o  183.695   2.8251  337.093   10.189  334.918   13.184  340.318   16.054  182.969   3.6029  184.421   4.3524 -1.451202 5.650163 
1 1 1    2    6   11 o  272.871   3.5300  746.410   18.871  751.808   24.397  738.369   29.775  274.120   4.4501  271.622   5.4810 2.497589 7.060057 
1 1 1    2    6   12 o   24.915   2.4109   6.2080   1.1997   5.7846   1.6799   6.6487   1.7140   24.048   3.4929   25.782   3.3240 -1.733877 4.821749 
1 1 1    2    6   13 o  764.743   11.612  5938.49  166.571  5722.95  288.531  6046.24  203.999  753.412   19.148  776.074   13.143 -22.66272 23.22490 
1 1 1    2    6   14 o  233.358   7.1038  545.187   33.154  545.187   33.154  ?   ?   233.358   7.1038  ?   ?       ?      ? 
1 1 1    2    6   15 f  517.107   7.9238  2687.02   77.259  2696.71   94.723  2667.77  133.537  518.768   9.1296  515.445   12.954 3.323242 15.84752 
1 1 1    2    6   16 o  552.956   8.5272  3043.46   89.342  2988.64  109.515  3152.55  154.478  545.919   10.030  559.993   13.793 -14.07367 17.05431 
1 1 1    2    6   17 o  594.632   7.3232  3547.75   87.092  3543.98  123.284  3551.51  123.049  594.314   10.372  594.950   10.341 -0.6364136 14.64640 
1 1 1    2    6   18 o  139.790   4.0662  195.488   11.340  197.547   16.679  193.718   15.464  140.469   5.9368  139.111   5.5580 1.357773 8.132449 
1 1 1    2    6   19 o  125.155   3.4107  155.884   7.8951  159.185   14.258  154.425   9.4815  126.081   5.6542  124.228   3.8162 1.852249 6.821472 
1 1 1    2    6   20 o  444.257   11.460   0.0000   0.0000  ?   ?   1989.19  101.820  ?   ?   444.257   11.460      ?      ? 
1 1 1    2    6   21 o  225.322   4.9127  509.245   22.136  519.584   31.400  499.030   31.212  227.600   6.8980  223.043   6.9967 4.556885 9.825329 
1 1 1    2    6   22 o   19.661   4.0114   3.9244   1.6619   4.4093   2.4610   3.5179   2.2531   20.669   5.7481   18.653   5.5969 2.015863 8.022827 
1 1 1    2    6   23 o  159.985   4.1677  256.857   13.335  259.659   18.928  254.096   18.790  160.853   5.8836  159.118   5.9043 1.734604 8.335327 
1 1 1    2    6   24 o  248.639   5.2654  621.896   26.181  614.385   37.088  629.358   36.964  247.131   7.5038  250.147   7.3885 -3.016022 10.53078 
1 1 1    2    6   25 o  193.281   4.5666  375.385   17.652  372.998   25.029  377.747   24.900  192.665   6.4954  193.898   6.4208 -1.233322 9.133297 
1 1 1    2    6   26 o  274.103   5.6223  757.625   30.821  752.436   43.660  762.780   43.515  273.156   7.9917  275.051   7.9104 -1.894348 11.24468 
1 1 1    2    6   27 o  321.999   6.3212  1048.26   40.705  1034.61   57.643  1061.84   57.488  319.880   9.0101  324.118   8.8685 -4.237579 12.64243 
1 1 1    2    6   28 o  203.433   4.7035  416.372   19.135  411.434   27.105  421.278   27.018  202.221   6.7018  204.645   6.6013 -2.423401 9.406992 
1 1 1    2    6   29 o  266.920   7.8404  719.030   41.855  719.030   41.855  ?   ?   266.920   7.8404  ?   ?       ?      ? 
1 1 1    2    6   30 o  169.169   6.1562  287.951   20.829  287.951   20.829  ?   ?   169.169   6.1562  ?   ?       ?      ? 
1 1 1    2    6   31 o  101.246   5.3192  103.023   10.771  103.023   10.771  ?   ?   101.246   5.3192  ?   ?       ?      ? 
1 1 1    2    6   32 o   97.891   3.7584   96.415   7.3529   95.036   10.557   97.715   10.247   97.199   5.4307   98.584   5.1971 -1.385025 7.516809 
1 1 1    2    6   33 o  107.344   3.8338  116.219   8.2221  111.650   11.729  120.633   11.529  105.245   5.5724  109.443   5.2670 -4.198029 7.667668 
1 1 1    2    6   34 o  179.603   4.4600  326.242   16.020  330.967   22.768  321.608   22.544  180.896   6.2930  178.311   6.3216 2.585037 8.919915 
1 1 1    2    6   35 o  118.885   3.8960  142.965   9.2610  141.715   13.214  144.173   12.983  118.356   5.5821  119.413   5.4364 -1.057419 7.791921 
1 1 1    2    6   36 o   76.475   3.7059   59.257   5.6627   57.673   8.1134   60.762   7.9072   75.453   5.3765   77.497   5.1016 -2.043671 7.411702 
1 1 1    2    6   37 o   52.657   3.7385   28.120   3.9312   28.915   5.7481   27.421   5.3885   53.339   5.3883   51.974   5.1838 1.365013 7.477019 
1 1 1    2    6   38 o   55.308   5.1317   0.0000   0.0000  ?   ?    31.117   5.6765  ?   ?    55.308   5.1317      ?      ? 
1 1 1    2    6   40 o   76.098   3.6646   59.226   5.5719   62.731   7.9402   55.826   7.8208   78.353   5.0669   73.842   5.2956 4.510818 7.329217 
1 1 1    2    6   41 o   35.487   3.9350   13.074   2.7230   11.540   3.7476   14.790   3.9632   32.987   5.8927   37.986   5.2167 -4.998493 7.870062 
1 1 1    2    6   42 o   46.240   3.6005   22.033   3.3119   22.396   4.4827   21.598   4.9146   46.732   4.7962   45.747   5.3714 0.9848557 7.201087 
1 1 1    2    6   43 o   44.281   4.0096   20.149   3.4289   19.416   4.2908   21.445   5.7039   43.390   4.9444   45.172   6.3135 -1.781708 8.019235 
1 1 1    2    6   44 o   70.862   2.8938   51.476   4.0747   50.827   6.0955   52.001   5.4786   70.358   4.3318   71.367   3.8384 -1.008430 5.787669 
1 1 1    2    6   45 f   51.064   3.5758   26.834   3.6247   24.172   4.7842   30.421   5.5539   48.170   4.9659   53.958   5.1464 -5.788689 7.151653 
1 1 1    2    6   46 o   17.305   5.3572  -1.2208   2.0761   6.2025   6.9742  -1.9426   2.1747   24.941   9.7120   9.6683   4.5251 15.27305 10.71443 
1 1 1    2    6   47 o   11.598   3.5954  -0.3084   1.5998  -0.5270   2.2983  -0.1029   2.2282   11.433   5.0632   11.764   5.1062 -0.3312626 7.190882 
1 1 1    2    6   48 o   31.844   3.4409   10.643   2.1738   9.8146   2.8618   11.773   3.3422   30.460   4.6976   33.228   5.0292 -2.768194 6.881864 
1 1 1    2    6   49 o   36.100   4.3424   14.558   2.8051   14.558   3.3799   14.558   5.0282   37.098   4.5554   35.103   7.3941 1.995090 8.684753 
1 1 1    2    6   50 o   41.706   4.6573   18.619   3.8847   18.619   3.8847  ?   ?    41.706   4.6573  ?   ?       ?      ? 
1 1 1    2    6   51 o   44.808   4.4096   24.783   3.2513   27.582   3.8952   18.352   5.9038   51.233   3.8014   38.383   7.9579 12.85004 8.819262 
1 1 1    2    6   52 o   31.811   4.0465   10.455   2.4040   15.905   4.3091   7.9918   2.8966   37.426   5.7568   26.195   5.6883 11.23046 8.093046 
1 1 1    2    6   53 o   31.817   3.6034   10.176   2.1199   16.922   3.7179   6.9258   2.5805   39.238   4.7377   24.396   5.4306 14.84217 7.206716 
1 1 1    2    6   54 f   17.720   4.6702   3.3509   1.8645   4.2909   4.3908   3.1441   2.0594   19.009   7.6140   16.432   5.4101 2.577097 9.340341 
1 1 1    2    6   55 o   12.785   3.9060   0.6759   1.7042   0.6073   3.1330   0.7048   2.0309   13.687   5.9975   11.884   5.0059 1.803110 7.812092 
1 1 1    2    7    0 o  356.177   4.7798  1271.60   48.114  1271.60   48.114  1271.60   48.114  356.177   6.7597  356.177   6.7597 -0.000000 0.000000 
1 1 1    2    7    1 o  419.064   4.9713  1764.81   40.777  1779.77   52.644  1742.38   64.471  421.411   6.2462  416.717   7.7356 4.693207 9.942572 
1 1 1    2    7    2 o  239.270   3.2735  568.453   15.401  548.441   19.874  598.538   24.368  234.065   4.2455  244.474   4.9839 -10.40828 6.546961 
1 1 1    2    7    3 o  148.320   2.3518  220.144   6.9760  223.458   9.8712  216.837   9.8598  149.436   3.3028  147.204   3.3490 2.232056 4.703691 
1 1 1    2    7    4 o   18.346   2.9427   3.3976   1.0552   2.5904   1.3869   4.5073   1.6261   15.824   4.2795   20.868   4.0404 -5.044560 5.885438 
1 1 1    2    7    5 o  143.030   2.3173  204.734   6.6277  209.026   9.3755  200.445   9.3705  144.530   3.2435  141.530   3.3104 2.999542 4.634555 
1 1 1    2    7    6 o  117.878   2.1734  139.032   5.1235  137.273   7.2410  140.796   7.2505  117.131   3.0910  118.625   3.0561 -1.494110 4.346703 
1 1 1    2    7    7 o  693.820   6.8536  4836.96   95.103  4845.60  134.494  4828.33  134.498  694.442   9.6836  693.197   9.7013 1.244751 13.70722 
1 1 1    2    7    8 o  239.299   2.9576  573.077   14.154  578.511   20.004  567.630   20.030  240.436   4.1600  238.162   4.2052 2.273773 5.915163 
1 1 1    2    7    9 o  200.967   2.6569  404.108   10.677  411.461   15.093  396.741   15.108  202.798   3.7211  199.136   3.7933 3.662262 5.313752 
1 1 1    2    7   10 o  326.371   4.4728  1066.35   29.196  1069.85   41.274  1062.84   41.304  326.908   6.3127  325.835   6.3383 1.073120 8.945612 
1 1 1    2    7   11 o  274.978   3.9556  756.847   21.748  777.021   30.743  736.640   30.769  278.650   5.5165  271.307   5.6706 7.342834 7.911209 
1 1 1    2    7   12 o  197.922   3.2320  391.914   12.794  390.583   18.079  393.250   18.107  197.585   4.5749  198.259   4.5665 -0.6734924 6.463975 
1 1 1    2    7   13 o  307.791   5.7131  948.052   35.169  948.052   35.169  ?   ?   307.791   5.7131  ?   ?       ?      ? 
1 1 1    2    7   14 o  368.639   5.6067  1359.95   41.337  1359.95   41.337  ?   ?   368.639   5.6067  ?   ?       ?      ? 
1 1 1    2    7   15 f  527.674   8.0621  2776.88   80.454  2742.34   98.550  2845.89  139.310  523.068   9.4203  532.281   13.086 -9.212402 16.12424 
1 1 1    2    7   16 o  526.935   7.5496  2761.28   69.256  2736.09   80.014  2836.52  138.282  522.620   7.6551  531.250   13.015 -8.629517 15.09920 
1 1 1    2    7   17 o   43.957   7.1644   19.354   6.2984   19.354   6.2984  ?   ?    43.957   7.1644  ?   ?       ?      ? 
1 1 1    2    7   18 o  315.810   6.2923  1000.76   39.722  974.526   56.584  1026.24   55.775  311.710   9.0763  319.911   8.7173 -8.201294 12.58452 
1 1 1    2    7   19 o   46.691   4.2303   22.073   3.0563   21.475   7.0877   22.209   3.3874   46.271   7.6589   47.111   3.5951 -0.8395157 8.460676 
1 1 1    2    7   20 f   60.374   3.4904   0.0000   0.0000  ?   ?    36.477   4.2146  ?   ?    60.374   3.4904      ?      ? 
1 1 1    2    7   21 o  187.672   3.9171  356.634   13.782  342.236   23.881  363.824   16.876  184.731   6.4636  190.613   4.4268 -5.882568 7.834220 
1 1 1    2    7   22 o  200.582   4.0412  405.948   15.342  411.081   18.926  396.112   26.199  202.544   4.6722  198.621   6.5952 3.923172 8.082453 
1 1 1    2    7   23 f  107.832   3.6623  116.575   7.8933  122.392   11.262  110.958   11.066  110.481   5.0968  105.184   5.2604 5.296516 7.324585 
1 1 1    2    7   24 o  136.335   3.9720  186.683   10.818  177.335   15.353  195.901   15.246  132.929   5.7747  139.741   5.4552 -6.812134 7.943937 
1 1 1    2    7   25 o  309.070   8.6473  963.846   53.452  963.846   53.452  ?   ?   309.070   8.6473  ?   ?       ?      ? 
1 1 1    2    7   26 o  151.809   4.0780  231.551   12.372  243.258   17.568  220.033   17.425  155.631   5.6442  147.987   5.8874 7.643616 8.155902 
1 1 1    2    7   27 o  134.699   3.9676  182.308   10.682  176.176   15.161  188.354   15.054  132.437   5.7239  136.962   5.4958 -4.524628 7.935109 
1 1 1    2    7   28 o  149.152   4.0970  223.460   12.220  227.390   17.402  219.636   17.166  150.447   5.7833  147.857   5.8048 2.589981 8.194030 
1 1 1    2    7   29 o   93.198   5.2342   87.228   9.7564   87.228   9.7564  ?   ?    93.198   5.2342  ?   ?       ?      ? 
1 1 1    2    7   30 o  387.358   10.373  1527.42   80.364  1527.42   80.364  ?   ?   387.358   10.373  ?   ?       ?      ? 
1 1 1    2    7   31 o  149.767   5.8918  225.705   17.648  225.705   17.648  ?   ?   149.767   5.8918  ?   ?       ?      ? 
1 1 1    2    7   32 o   93.563   3.7213   88.080   6.9591   87.642   10.009   88.490   9.6829   93.327   5.3621   93.799   5.1615 -0.4718704 7.442676 
1 1 1    2    7   33 o  153.038   4.1730  236.342   12.772  236.931   18.179  235.768   17.947  153.219   5.9325  152.857   5.8705 0.3619995 8.346076 
1 1 1    2    7   34 o  132.816   3.9808  178.059   10.571  184.724   15.067  171.598   14.834  135.277   5.5690  130.355   5.6897 4.921448 7.961578 
1 1 1    2    7   35 o  149.230   4.1499  225.674   12.385  226.105   17.623  225.255   17.408  149.360   5.8996  149.100   5.8378 0.2602386 8.299720 
1 1 1    2    7   36 o   52.615   5.0896   0.0000   0.0000  ?   ?    28.027   5.3558  ?   ?    52.615   5.0896      ?      ? 
1 1 1    2    7   37 o   94.923   3.7065   91.511   7.0333   95.477   10.026   87.668   9.8686   96.967   5.1700   92.878   5.3126 4.089096 7.413030 
1 1 1    2    7   38 o   57.398   4.8532   35.528   5.1039   29.830   8.8199   38.396   6.2582   53.377   8.2618   61.418   5.0947 -8.041096 9.706384 
1 1 1    2    7   39 o   67.625   4.3791   47.090   5.6224   46.835   9.5613   47.224   6.9512   67.186   7.1156   68.064   5.1063 -0.8787613 8.758213 
1 1 1    2    7   40 o   37.563   5.7124   15.036   3.7500   15.388   7.4846   14.918   4.3331   37.027   9.9088   38.099   5.6868 -1.071835 11.42472 
1 1 1    2    7   41 o   39.503   4.6581   15.923   3.6802   15.923   3.6802  ?   ?    39.503   4.6581  ?   ?       ?      ? 
1 1 1    2    7   42 o   24.306   6.4801   6.4152   3.2085   6.4152   3.2085  ?   ?    24.306   6.4801  ?   ?       ?      ? 
1 1 1    2    7   43 o   60.722   4.4344   37.835   5.3853   37.835   5.3853  ?   ?    60.722   4.4344  ?   ?       ?      ? 
1 1 1    2    7   44 o   39.431   3.7685   16.039   2.9562   14.684   3.9409   17.781   4.4703   37.571   5.2446   41.291   5.4131 -3.720360 7.537086 
1 1 1    2    7   45 o   33.471   4.8229   12.353   3.0903   11.990   4.9878   12.579   3.9369   32.415   7.7807   34.528   5.7010 -2.112980 9.645817 
1 1 1    2    7   46 o   22.982   5.9355   4.9644   2.4869   4.9957   8.3789   4.9613   2.6042   24.791   10.289   21.173   5.9210 3.617596 11.87092 
1 1 1    2    7   47 o   18.376   4.6299   3.0480   1.9593   4.5389   3.7824   2.5012   2.2906   20.723   7.3095   16.029   5.6847 4.693285 9.259839 
1 1 1    2    7   48 o   35.956   4.7519   15.121   2.8642   13.686   5.6636   15.614   3.3201   33.338   8.4735   38.574   4.3036 -5.235855 9.503716 
1 1 1    2    7   49 o   51.629   3.9932   29.783   3.6011   27.350   6.8271   30.721   4.2388   49.005   6.9658   54.254   3.9064 -5.249786 7.986336 
1 1 1    2    7   50 f   17.189   5.0012   2.0200   2.8406   0.0001   4.5354   3.3239   3.6438   16.001   7.0960   18.377   7.0495 -2.376831 10.00246 
1 1 1    2    7   51 o   25.361   4.8853   7.8472   2.5683   8.8116   3.5094   6.7350   3.7688   27.245   6.5183   23.478   7.2784 3.766581 9.770505 
1 1 1    2    7   52 o   37.868   4.0125   17.719   2.6305   20.877   3.3003   12.218   4.3556   44.410   3.7157   31.325   7.1129 13.08511 8.024996 
1 1 1    2    7   53 o   12.974   3.7876   0.8567   1.6543   1.8353   2.2227  -0.3587   2.4770   14.240   5.4955   11.708   5.2138 2.531320 7.575216 
1 1 1    2    7   54 o   24.298   4.4714   7.2254   2.0917   8.0166   3.7034   6.8547   2.5348   24.599   7.1204   23.997   5.4106 0.6024475 8.942858 
1 1 1    2    7   55 o   23.121   4.9519   6.6407   2.2972   8.9126   4.3459   5.7597   2.7062   24.891   7.8358   21.351   6.0570 3.540148 9.903869 
1 1 1    2    8    0 o  152.072   2.3751  231.680   10.205  231.680   10.205  231.680   10.205  152.072   3.3589  152.072   3.3589 -0.000000 0.000000 
1 1 1    2    8    1 o   64.592   2.2616   40.938   2.8834   37.032   3.7287   46.748   4.5477   60.836   3.0645   68.349   3.3269 -7.512917 4.523224 
1 1 1    2    8    2 o  186.832   2.8587  346.543   10.503  334.402   13.556  364.779   16.613  182.787   3.7082  190.878   4.3518 -8.090363 5.717433 
1 1 1    2    8    3 o  183.611   2.5702  337.410   9.4380  335.491   13.353  339.326   13.342  183.088   3.6466  184.133   3.6229 -1.044403 5.140321 
1 1 1    2    8    4 o  222.567   2.8275  495.843   12.586  491.521   17.802  500.161   17.795  221.596   4.0168  223.537   3.9804 -1.940857 5.654957 
1 1 1    2    8    5 f  471.023   4.9146  2224.55   46.295  2195.98   65.470  2253.13   65.471  467.990   6.9948  474.056   6.9054 -6.065979 9.829123 
1 1 1    2    8    6 o   98.504   2.1388   97.078   4.2117   93.245   5.9312  100.977   5.9817   96.542   3.0718  100.466   2.9770 -3.924461 4.277673 
1 1 1    2    8    7 o  606.479   6.7849  3684.57   80.716  3727.37  127.571  3656.00  104.233  609.199   10.470  603.758   8.6321 5.441528 13.56987 
1 1 1    2    8    8 o  367.044   4.4672  1352.19   32.105  1332.93   50.691  1365.10   41.486  364.806   6.9477  369.282   5.6172 -4.475464 8.934376 
1 1 1    2    8    9 o  324.181   4.0489  1051.70   25.739  1052.77   40.619  1050.97   33.271  324.291   6.2628  324.070   5.1333 0.2203979 8.097749 
1 1 1    2    8   10 o  526.684   6.0104  2770.32   62.139  2822.50   98.170  2735.44   80.266  530.726   9.2486  522.643   7.6788 8.082703 12.02086 
1 1 1    2    8   11 o  545.401   6.2588  2983.17   66.865  2996.23   86.356  2963.63  105.662  546.992   7.8937  543.811   9.7149 3.181152 12.51761 
1 1 1    2    8   12 o  377.776   6.1620  1430.45   43.939  1432.22   53.891  1426.94   75.889  378.231   7.1241  377.321   10.056 0.9099731 12.32403 
1 1 1    2    8   13 f  309.822   4.8485  960.417   30.044  960.417   30.044  ?   ?   309.822   4.8485  ?   ?       ?      ? 
1 1 1    2    8   14 o  102.909   2.9063  105.007   5.2742  103.973   6.1337  107.940   10.332  101.956   3.0080  103.862   4.9737 -1.906502 5.812555 
1 1 1    2    8   15 f  238.107   4.1453  564.316   17.217  561.025   19.924  574.016   34.207  236.800   4.2070  239.413   7.1440 -2.612946 8.290654 
1 1 1    2    8   16 o  289.863   3.7117  839.114   21.128  831.486   27.335  850.432   33.297  288.253   4.7416  291.472   5.7118 -3.219177 7.423419 
1 1 1    2    8   17 o  239.607   5.1040  575.493   24.435  545.652   34.553  605.345   34.559  233.378   7.4027  245.835   7.0289 -12.45644 10.20809 
1 1 1    2    8   18 o  424.246   5.4730  1804.45   46.438  1802.62   65.796  1806.26   65.551  424.030   7.7584  424.463   7.7216 -0.4334412 10.94603 
1 1 1    2    8   19 f   88.533   3.4878   78.394   5.4247   78.704   10.625   78.285   6.3089   88.621   5.9948   88.445   3.5666 0.1756821 6.975534 
1 1 1    2    8   20 o   80.715   2.5867   65.116   4.1638   66.329   6.1485   64.087   5.6589   81.407   3.7764   80.023   3.5358 1.383347 5.173318 
1 1 1    2    8   21 o  266.981   4.7489  717.762   23.858  708.110   41.335  722.584   29.215  265.468   7.7853  268.495   5.4405 -3.027252 9.497877 
1 1 1    2    8   22 o  146.247   2.8824  214.168   8.4277  216.734   12.111  211.759   11.735  147.093   4.1168  145.400   4.0354 1.692841 5.764757 
1 1 1    2    8   23 o  349.054   4.7189  1224.06   32.942  1237.67   46.748  1210.64   46.428  350.985   6.6596  347.123   6.6875 3.861267 9.437815 
1 1 1    2    8   24 o  194.337   3.9769  375.572   14.742  367.862   18.196  390.306   25.152  191.557   4.7494  197.117   6.3801 -5.559174 7.953755 
1 1 1    2    8   25 o  197.998   4.0192  393.037   15.130  391.702   18.680  395.583   25.797  197.635   4.7259  198.361   6.5025 -0.7263184 8.038441 
1 1 1    2    8   26 o  231.726   5.0709  541.006   23.488  521.708   33.280  560.157   33.154  227.574   7.3120  235.877   7.0278 -8.302490 10.14172 
1 1 1    2    8   27 o   74.198   3.1642   55.850   4.5423   57.934   5.7974   52.536   7.3099   76.040   3.8121   72.357   5.0513 3.683144 6.328309 
1 1 1    2    8   28 o  192.030   3.9543  371.848   14.424  375.090   17.845  365.741   24.495  193.378   4.6141  190.682   6.4231 2.696045 7.908621 
1 1 1    2    8   29 o   26.581   4.1688   7.4062   2.2663   10.754   3.1899   3.9936   3.2206   32.732   4.8727   20.430   6.7656 12.30110 8.337698 
1 1 1    2    8   30 o  105.037   5.3874  110.878   11.317  110.878   11.317  ?   ?   105.037   5.3874  ?   ?       ?      ? 
1 1 1    2    8   31 o  133.462   5.6694  179.177   15.133  179.177   15.133  ?   ?   133.462   5.6694  ?   ?       ?      ? 
1 1 1    2    8   32 o  103.657   5.3866  108.186   11.167  108.186   11.167  ?   ?   103.657   5.3866  ?   ?       ?      ? 
1 1 1    2    8   33 o  112.395   3.3787  126.818   7.3649  125.942   9.3240  128.271   12.009  111.963   4.1639  112.827   5.3220 -0.8648071 6.757354 
1 1 1    2    8   34 o   46.568   3.4554   21.763   3.2105   20.531   4.3593   23.223   4.7459   45.138   4.8289   47.998   4.9438 -2.860249 6.910847 
1 1 1    2    8   35 o  117.884   3.4222  140.644   7.7716  141.656   9.7802  138.909   12.801  118.613   4.1227  117.155   5.4633 1.457367 6.844321 
1 1 1    2    8   36 o   66.778   3.3641   45.278   4.4592   46.665   6.0072   43.576   6.6548   67.974   4.4188   65.582   5.0737 2.391823 6.728130 
1 1 1    2    8   37 f  106.067   3.3873  113.673   6.9959  112.459   8.9089  115.625   11.299  105.490   4.2226  106.644   5.2976 -1.154152 6.774551 
1 1 1    2    8   38 o   59.766   4.5921   37.009   5.1124   36.188   8.9789   37.403   6.2188   58.944   7.6165   60.589   5.1320 -1.645191 9.184160 
1 1 1    2    8   39 o  104.368   4.0069  109.502   8.2517  124.727   13.029   99.305   10.663  110.197   5.9117   98.539   5.4104 11.65803 8.013811 
1 1 1    2    8   40 f   91.070   4.2032   85.104   7.4674   87.232   12.010   83.762   9.5343   91.704   6.5484   90.436   5.2713 1.268394 8.406470 
1 1 1    2    8   41 o   53.363   3.5805   29.195   3.8186   29.568   5.3228   28.800   5.4814   53.743   4.9521   52.984   5.1727 0.7590256 7.161042 
1 1 1    2    8   42 o   35.473   6.5835   13.605   4.4958   13.605   4.4958  ?   ?    35.473   6.5835  ?   ?       ?      ? 
1 1 1    2    8   43 o   26.265   4.6726   7.0233   2.4425   10.614   4.0191   4.9205   3.0756   31.103   6.6544   21.427   6.5614 9.676226 9.345191 
1 1 1    2    8   44 o   49.262   3.7309   25.323   3.6742   26.114   5.1878   24.527   5.2043   50.070   5.1805   48.453   5.3705 1.616787 7.461875 
1 1 1    2    8   45 o   35.695   4.3301   13.663   3.0116   14.472   4.5421   13.028   4.0230   36.286   6.4934   35.105   5.7301 1.181454 8.660160 
1 1 1    2    8   46 o   51.421   3.7770   28.223   3.8525   31.580   5.3865   24.707   5.5122   54.798   4.9148   48.044   5.7366 6.754681 7.554076 
1 1 1    2    8   47 o   29.000   5.4242   10.037   3.5702   4.0258   5.2050   15.378   4.9062   21.192   8.3555   36.809   6.9190 -15.61691 10.84834 
1 1 1    2    8   48 o   17.232   4.8448   2.0443   2.1154   3.6205   4.5968   1.6208   2.3826   19.949   7.8563   14.515   5.6715 5.433773 9.689592 
1 1 1    2    8   49 o   19.167   4.5178   4.3363   2.0386   0.1872   4.7833   5.2572   2.2535   16.673   7.3544   21.660   5.2494 -4.986271 9.035658 
1 1 1    2    8   50 o   35.654   3.9238   13.493   2.6675   15.945   4.6489   12.290   3.2569   37.560   6.1886   33.747   4.8256 3.813732 7.847637 
1 1 1    2    8   51 o   14.281   5.9164   1.1651   2.7629   1.1651   2.7629  ?   ?    14.281   5.9164  ?   ?       ?      ? 
1 1 1    2    8   52 o   11.643   3.6665  -0.2919   1.7028   0.3372   2.0988  -1.5039   2.9131   11.702   5.0147   11.583   5.3503 0.1187906 7.333019 
1 1 1    2    8   53 o   13.858   4.0104   1.2594   1.8283   2.2601   2.2882  -0.5076   3.0406   15.032   5.6347   12.684   5.7082 2.347640 8.020852 
1 1 1    2    8   54 o   17.444   3.9708   3.7121   1.6856   4.8319   2.1234   1.8043   2.7717   20.189   5.2212   14.699   5.9841 5.490347 7.941672 
1 1 1    2    9    0 o  417.374   4.4323  1745.13   52.298  1745.13   52.298  1745.13   52.298  417.374   6.2682  417.374   6.2682 -0.000000 0.000000 
1 1 1    2    9    1 o  430.542   4.5319  1857.94   39.023  1853.21   55.181  1862.67   55.193  429.993   6.4164  431.091   6.4016 -1.098206 9.063729 
1 1 1    2    9    2 o  235.523   2.7248  553.999   12.715  563.491   19.428  546.886   16.817  237.272   4.0940  233.774   3.5969 3.497833 5.449672 
1 1 1    2    9    3 o   80.929   2.1061   65.545   3.4065   62.568   4.8062   68.551   4.8289   79.081   3.0388   82.777   2.9168 -3.696281 4.212131 
1 1 1    2    9    4 o  290.856   3.7759  849.640   21.493  834.584   33.956  859.703   27.761  288.659   5.8817  293.053   4.7366 -4.394714 7.551761 
1 1 1    2    9    5 o  425.125   5.0011  1805.84   41.725  1837.71   65.945  1784.57   53.882  428.162   7.7010  422.088   6.3828 6.073853 10.00228 
1 1 1    2    9    6 o  201.126   2.9717  402.338   11.754  417.792   18.540  391.953   15.199  204.325   4.5368  197.926   3.8394 6.398682 5.943393 
1 1 1    2    9    7 o  148.661   2.6517  221.774   7.7250  217.637   12.153  224.578   10.006  147.487   4.1202  149.834   3.3392 -2.346664 5.303385 
1 1 1    2    9    8 o  273.913   3.6357  759.030   19.413  711.877   30.607  790.771   25.111  266.694   5.7382  281.132   4.4660 -14.43817 7.271313 
1 1 1    2    9    9 o  469.979   4.8347  2211.37   45.441  2180.65   64.255  2242.10   64.271  466.711   6.8838  473.248   6.7904 -6.537109 9.669356 
1 1 1    2    9   10 o   37.772   2.9364   14.166   1.9596   14.046   2.2820   14.503   3.8238   37.473   3.0448   38.071   5.0219 -0.5979004 5.872893 
1 1 1    2    9   11 o   91.872   3.2119   85.744   5.5855   88.671   6.9310   80.321   9.4336   94.151   3.6808   89.594   5.2646 4.556503 6.423766 
1 1 1    2    9   12 o  409.503   7.7347  1679.24   63.348  1679.24   63.348  ?   ?   409.503   7.7347  ?   ?       ?      ? 
1 1 1    2    9   13 o  242.786   4.2339  589.712   20.559  589.712   20.559  ?   ?   242.786   4.2339  ?   ?       ?      ? 
1 1 1    2    9   14 o  331.341   5.2209  1100.03   30.001  1100.57   34.672  1098.45   59.849  331.624   5.2276  331.059   9.0391 0.5650940 10.44188 
1 1 1    2    9   15 o  251.039   3.3887  629.317   16.707  623.702   21.620  637.641   26.322  249.668   4.3297  252.410   5.2141 -2.741913 6.777376 
1 1 1    2    9   16 o  390.526   6.1128  1525.42   45.133  1518.47   55.369  1539.18   77.909  389.356   7.1104  391.695   9.9451 -2.338287 12.22552 
1 1 1    2    9   17 o  402.054   6.5014  1614.36   49.464  1599.43   60.672  1643.95   85.415  399.496   7.5936  404.612   10.555 -5.115631 13.00283 
1 1 1    2    9   18 o  603.860   7.4096  3667.67   89.487  3684.30  126.686  3651.10  126.423  605.231   10.466  602.489   10.492 2.741699 14.81925 
1 1 1    2    9   19 o  341.586   5.7501  1187.45   36.784  1125.35   63.634  1218.62   45.078  334.533   9.5109  348.639   6.4649 -14.10574 11.50012 
1 1 1    2    9   20 o  331.153   4.1091  1092.55   26.758  1064.34   34.597  1134.54   42.212  325.929   5.3074  336.377   6.2746 -10.44794 8.218181 
1 1 1    2    9   21 o  171.590   3.8117  299.120   12.249  283.910   21.202  306.740   15.007  168.188   6.3031  174.992   4.2879 -6.803238 7.623312 
1 1 1    2    9   22 o   58.523   3.0117   34.195   3.3544   34.702   5.7200   33.930   4.1413   58.836   4.8610   58.211   3.5572 0.6246185 6.023479 
1 1 1    2    9   23 o  201.043   3.3112  405.305   13.308  396.673   18.969  413.670   18.674  198.925   4.7679  203.160   4.5959 -4.234543 6.622344 
1 1 1    2    9   24 o  221.315   3.5027  491.315   15.500  485.560   22.088  496.899   21.757  220.029   5.0192  222.601   4.8869 -2.571381 7.005343 
1 1 1    2    9   25 o   82.794   3.1513   67.865   5.0427   65.501   6.3106   72.040   8.3873   80.851   3.9026   84.738   4.9490 -3.887138 6.302589 
1 1 1    2    9   26 o  190.885   3.8949  364.728   14.155  362.141   17.489  369.644   24.103  190.025   4.6017  191.744   6.2853 -1.719116 7.789738 
1 1 1    2    9   27 o  204.694   4.0636  417.061   15.868  408.443   19.587  433.521   27.067  201.776   4.8535  207.612   6.5187 -5.835602 8.127118 
1 1 1    2    9   28 o  102.971   3.2900  105.301   6.5503  102.322   8.2138  110.506   10.856  101.030   4.0650  104.912   5.1741 -3.882454 6.579915 
1 1 1    2    9   29 o  186.847   4.4957  351.384   16.798  358.607   23.864  344.290   23.650  188.757   6.3215  184.937   6.3941 3.820053 8.991390 
1 1 1    2    9   30 o  151.884   5.8944  232.106   17.905  232.106   17.905  ?   ?   151.884   5.8944  ?   ?       ?      ? 
1 1 1    2    9   31 o  152.342   5.9091  233.661   18.004  233.661   18.004  ?   ?   152.342   5.9091  ?   ?       ?      ? 
1 1 1    2    9   32 o   77.106   4.1695   59.714   6.4299   59.714   6.4299  ?   ?    77.106   4.1695  ?   ?       ?      ? 
1 1 1    2    9   33 o   61.571   3.3504   37.614   4.0811   34.749   5.3207   41.710   6.3606   58.780   4.5260   64.363   4.9411 -5.583828 6.700714 
1 1 1    2    9   34 o  158.703   4.4054  253.620   13.983  253.620   13.983  ?   ?   158.703   4.4054  ?   ?       ?      ? 
1 1 1    2    9   35 o  103.687   3.3015  111.120   6.5366  118.408   8.2742   99.019   10.662  108.478   3.8138   98.895   5.3903 9.582916 6.603046 
1 1 1    2    9   36 f   83.813   3.3023   72.224   5.4030   77.392   7.0788   65.013   8.3626   87.586   4.0410   80.041   5.2240 7.545059 6.604548 
1 1 1    2    9   37 o   19.134   4.4336   3.2508   1.9262   5.1100   3.2192   2.2139   2.4041   22.183   6.6969   16.085   5.8119 6.097536 8.867193 
1 1 1    2    9   38 o   75.461   3.3701   58.778   4.9733   63.111   6.5447   52.858   7.6507   78.952   4.1447   71.970   5.3151 6.982071 6.740134 
1 1 1    2    9   39 o   25.620   5.7601   7.0223   2.8642   4.0160   7.3058   7.5683   3.1134   24.623   9.8386   26.616   5.9931 -1.993256 11.52021 
1 1 1    2    9   40 o   71.419   7.3038   53.425   10.433   53.425   10.433  ?   ?    71.419   7.3038  ?   ?       ?      ? 
1 1 1    2    9   41 o   59.061   3.4228   35.908   4.0083   37.533   5.4081   33.928   5.9707   60.655   4.4581   57.466   5.1949 3.189243 6.845581 
1 1 1    2    9   42 o   88.088   4.3244   79.383   7.6185   79.383   7.6185  ?   ?    88.088   4.3244  ?   ?       ?      ? 
1 1 1    2    9   43 o   47.932   3.7364   23.889   3.5808   23.645   5.1097   24.123   5.0194   47.666   5.3599   48.199   5.2070 -0.5326424 7.472700 
1 1 1    2    9   44 o   97.059   3.9586   99.113   7.6651   98.619   11.220   99.546   10.496   96.653   5.8042   97.465   5.3847 -0.8123474 7.917291 
1 1 1    2    9   45 o   49.021   5.4532   0.0000   0.0000  ?   ?    25.345   5.3464  ?   ?    49.021   5.4532      ?      ? 
1 1 1    2    9   46 o   84.477   3.8961   75.998   6.5758   80.686   9.5299   71.737   9.0851   86.990   5.4776   81.964   5.5421 5.025856 7.792240 
1 1 1    2    9   47 o   23.544   5.4366   6.0676   2.8119   7.4199   4.8958   5.4019   3.4349   25.175   8.3417   21.913   6.9744 3.261982 10.87317 
1 1 1    2    9   48 o   24.512   5.4693   6.7109   2.8786   8.7787   4.9383   5.6467   3.5428   26.835   8.3340   22.190   7.0852 4.644838 10.93869 
1 1 1    2    9   49 o   20.526   5.4053   4.5180   2.9646   4.4754   4.0759   4.5657   4.3197   20.393   7.5448   20.659   7.7424 -0.2657890 10.81063 
1 1 1    2    9   50 o   23.331   3.9705   6.8695   2.0795   2.0755   3.3933   9.7525   2.6315   16.412   6.6437   30.249   4.3497 -13.83703 7.940908 
1 1 1    2    9   51 o   30.971   4.6151   11.605   2.7634   12.957   3.5860   9.6270   4.3361   34.296   5.2280   27.647   7.6069 6.649433 9.230281 
1 1 1    2    9   52 o   35.949   3.5685   14.362   2.5293   14.836   3.9334   14.027   3.3027   36.149   5.4406   35.750   4.6192 0.3989334 7.137040 
1 1 1    2    9   53 o   49.613   4.1383   31.282   3.3693   35.719   4.0893   21.902   5.9454   58.008   3.5248   41.218   7.4886 16.79058 8.276662 
1 1 1    2    9   54 o   36.178   4.2522   17.852   2.6144   22.671   3.2823   9.4892   4.3238   46.086   3.5611   26.270   7.7229 19.81590 8.504409 
1 1 1    2   10    0 o  151.119   2.9387  228.969   12.540  228.969   12.540  228.969   12.540  151.119   4.1560  151.119   4.1560 -0.000000 0.000000 
1 1 1    2   10    1 o  339.026   4.6097  1151.41   31.256  1152.26   44.181  1150.56   44.225  339.151   6.5134  338.901   6.5248 0.2507935 9.219387 
1 1 1    2   10    2 o  241.616   3.3498  588.310   15.814  564.858   24.942  604.077   20.451  237.537   5.2501  245.695   4.1618 -8.157898 6.699547 
1 1 1    2   10    3 o   79.906   2.6099   63.865   4.1703   62.926   5.8384   64.845   5.9590   79.306   3.6809   80.506   3.7010 -1.199944 5.219818 
1 1 1    2   10    4 o  333.690   4.5579  1115.40   30.405  1151.73   42.972  1078.98   43.028  339.141   6.3354  328.239   6.5543 10.90164 9.115739 
1 1 1    2   10    5 o  293.319   4.1077  861.264   24.097  865.190   34.020  857.310   34.137  293.991   5.7858  292.647   5.8324 1.344208 8.215375 
1 1 1    2   10    6 o  145.755   2.6445  213.804   7.5168  218.516   9.6732  206.622   11.942  147.801   3.2724  143.709   4.1551 4.091782 5.288961 
1 1 1    2   10    7 o  325.089   5.1854  1069.31   29.061  1080.32   33.570  1036.38   58.052  328.576   5.1084  321.602   9.0254 6.973785 10.37080 
1 1 1    2   10    8 o  569.307   8.2041  3272.04   80.631  3292.76   93.121  3209.97  161.181  573.386   8.1202  565.229   14.258 8.157043 16.40818 
1 1 1    2   10    9 o  666.055   9.2608  4387.18  107.585  4319.74  124.237  4589.39  215.126  656.586   9.4609  675.524   15.923 -18.93823 18.52154 
1 1 1    2   10   10 o  126.137   3.1587  160.451   6.9078  161.753   7.9971  156.623   13.710  127.168   3.1443  125.107   5.4793 2.061012 6.317357 
1 1 1    2   10   11 o  173.209   3.8032  300.415   12.471  300.838   15.342  299.592   21.411  173.408   4.4236  173.011   6.1877 0.3967743 7.606339 
1 1 1    2   10   12 o  221.061   4.8990  488.965   21.660  488.965   21.660  ?   ?   221.061   4.8990  ?   ?       ?      ? 
1 1 1    2   10   13 o  199.423   3.0560  399.597   11.934  406.550   15.457  389.333   18.779  201.591   3.8338  197.255   4.7602 4.335922 6.112094 
1 1 1    2   10   14 o  562.666   6.4399  3185.60   70.882  3231.95   91.554  3116.26  111.990  567.945   8.0601  557.386   10.046 10.55920 12.87973 
1 1 1    2   10   15 o  505.561   6.4150  2562.66   64.863  2573.08   91.830  2552.29   91.630  506.588   9.0636  504.535   9.0807 2.052765 12.82995 
1 1 1    2   10   16 o   32.889   3.5920   10.580   2.3225   9.5796   2.9720   12.150   3.7223   30.938   4.8031   34.839   5.3422 -3.900272 7.183931 
1 1 1    2   10   17 o   32.612   4.3233   6.3693   2.0509   19.368   6.0966   4.7106   2.1779   43.959   6.9344   21.264   5.1649 22.69423 8.646529 
1 1 1    2   10   18 o   78.052   3.1649   61.330   4.7314   62.185   5.9178   59.815   7.8773   78.824   3.7538   77.279   5.0966 1.544952 6.329802 
1 1 1    2   10   19 o  272.073   3.5703  737.722   19.099  721.818   24.710  761.323   30.102  268.486   4.6017  275.660   5.4600 -7.174011 7.140537 
1 1 1    2   10   20 o  398.994   4.7862  1596.05   37.463  1588.39   48.423  1607.48   59.127  397.945   6.0841  400.043   7.3900 -2.098114 9.572321 
1 1 1    2   10   21 o  226.223   3.4992  513.086   15.830  502.277   22.373  523.920   22.399  223.832   4.9978  228.615   4.8990 -4.782822 6.998401 
1 1 1    2   10   22 o   66.724   3.1174   45.429   3.8980   42.215   6.6997   47.073   4.7927   64.882   5.1630   68.565   3.4950 -3.683365 6.234722 
1 1 1    2   10   23 o  111.753   2.7421  125.622   6.1017  117.355   8.8597  133.082   8.4157  108.230   4.0930  115.276   3.6502 -7.046280 5.484236 
1 1 1    2   10   24 o  290.315   4.1513  846.686   24.098  831.409   34.239  861.681   33.921  287.703   5.9504  292.928   5.7900 -5.225342 8.302550 
1 1 1    2   10   25 o  129.758   2.8223  169.128   7.3070  160.744   10.524  176.930   10.153  126.635   4.1555  132.882   3.8203 -6.247047 5.644657 
1 1 1    2   10   26 o  252.728   3.7972  641.419   19.187  628.778   27.302  653.755   26.970  250.251   5.4549  255.204   5.2839 -4.953583 7.594465 
1 1 1    2   10   27 o   18.936   4.3438   3.4421   1.9214   2.3773   2.7874   4.4062   2.6523   17.131   6.2513   20.742   6.0330 -3.611361 8.687689 
1 1 1    2   10   28 f  217.097   4.8591  474.773   21.096  483.693   29.930  465.966   29.740  219.133   6.8292  215.061   6.9142 4.072433 9.718273 
1 1 1    2   10   29 o  174.799   4.3991  307.694   15.370  296.277   21.787  319.004   21.686  171.546   6.3502  178.053   6.0897 -6.506088 8.798286 
1 1 1    2   10   30 o  106.894   3.9567  114.586   8.4590  114.586   8.4590  ?   ?   106.894   3.9567  ?   ?       ?      ? 
1 1 1    2   10   31 o   80.484   4.1540   65.020   6.6866   65.020   6.6866  ?   ?    80.484   4.1540  ?   ?       ?      ? 
1 1 1    2   10   32 o  125.206   4.1778  157.484   10.462  157.484   10.462  ?   ?   125.206   4.1778  ?   ?       ?      ? 
1 1 1    2   10   33 o  108.797   3.3552  118.817   7.0759  117.754   8.9468  120.592   11.563  108.237   4.1329  109.356   5.2867 -1.119080 6.710443 
1 1 1    2   10   34 o   37.984   3.8328   14.761   2.8769   16.465   3.9455   12.826   4.2039   40.392   4.8839   35.576   5.9083 4.816467 7.665596 
1 1 1    2   10   35 o  102.354   4.0725  105.573   8.3368  105.573   8.3368  ?   ?   102.354   4.0725  ?   ?       ?      ? 
1 1 1    2   10   36 o   64.567   3.8351   42.234   4.9229   43.742   7.4295   41.053   6.5729   65.542   5.6677   63.592   5.1681 1.950710 7.670185 
1 1 1    2   10   37 o  101.759   3.3864  105.264   6.7161  105.745   8.5993  104.511   10.754  102.233   4.2057  101.286   5.3086 0.9473495 6.772719 
1 1 1    2   10   38 o   90.996   3.3468   85.855   5.8831   91.816   7.5742   76.790   9.3406   95.274   3.9749   86.718   5.3856 8.555473 6.693646 
1 1 1    2   10   39 o  162.874   4.4936  273.340   14.581  285.884   21.773  263.139   19.634  166.076   6.5552  159.672   6.1482 6.404785 8.987270 
1 1 1    2   10   40 o   23.813   6.0848   4.2500   2.8304   7.8081   7.4475   3.6493   3.0600   28.266   10.228   19.360   6.5948 8.906021 12.16955 
1 1 1    2   10   41 o   18.986   7.1525   2.9693   3.6960   2.9693   3.6960  ?   ?    18.986   7.1525  ?   ?       ?      ? 
1 1 1    2   10   42 o   81.093   4.4233   67.389   7.1740   67.389   7.1740  ?   ?    81.093   4.4233  ?   ?       ?      ? 
1 1 1    2   10   43 o   45.445   3.8351   21.472   3.4823   20.434   4.8034   22.623   5.0557   44.289   5.4227   46.600   5.4245 -2.310707 7.670153 
1 1 1    2   10   44 o   38.390   5.7903   0.0000   0.0000  ?   ?    15.575   4.4458  ?   ?    38.390   5.7903      ?      ? 
1 1 1    2   10   45 o   42.210   5.9639   0.0000   0.0000  ?   ?    19.063   5.0347  ?   ?    42.210   5.9639      ?      ? 
1 1 1    2   10   46 o   31.530   5.3232   11.944   3.2775   9.8487   5.3204   13.226   4.1606   28.610   8.6038   34.449   6.2707 -5.839407 10.64647 
1 1 1    2   10   47 o   75.626   3.5713   61.275   5.3158   63.533   7.0215   58.243   8.1364   77.728   4.5167   73.525   5.5331 4.203514 7.142535 
1 1 1    2   10   48 o   31.884   5.0001   11.780   3.0997   13.354   4.6213   10.492   4.1792   33.864   7.0555   29.904   7.0869 3.959942 10.00016 
1 1 1    2   10   49 o   37.703   4.4162   16.180   3.2332   17.812   4.5284   14.483   4.6177   40.233   5.6278   35.173   6.8072 5.059917 8.832350 
1 1 1    2   10   50 o   17.871   4.2616   2.9736   1.8487   5.6549   3.0236   1.3729   2.3362   21.883   6.4661   13.860   5.5528 8.023017 8.523173 
1 1 1    2   10   51 o   15.752   4.7276   0.9276   2.3548   0.0650   2.7738   3.1533   4.4556   12.901   5.6483   18.603   7.5826 -5.701498 9.455102 
1 1 1    2   10   52 o   25.044   4.0977   5.9392   2.3802   14.640   3.9754   1.0770   2.9717   35.832   5.5472   14.256   6.0326 21.57622 8.195348 
1 1 1    2   10   53 o   23.886   4.9556   7.0285   2.4858   9.9083   4.0849   5.3349   3.1327   27.287   7.3285   20.486   6.6727 6.800945 9.911168 
1 1 1    2   10   54 o   19.005   6.8548   4.4921   3.3430   4.4921   3.3430  ?   ?    19.005   6.8548  ?   ?       ?      ? 
1 1 1    2   11    0 o  149.167   2.9586  223.093   12.461  223.093   12.461  223.093   12.461  149.167   4.1840  149.167   4.1840 -0.000000 0.000000 
1 1 1    2   11    1 o  230.684   3.5742  532.557   16.490  534.181   23.314  530.930   23.326  231.036   5.0456  230.331   5.0636 0.7047577 7.148329 
1 1 1    2   11    2 o  232.554   3.2690  542.317   14.877  546.900   19.197  535.427   23.539  233.802   4.1055  231.306   5.0883 2.495544 6.538042 
1 1 1    2   11    3 f  198.452   3.7988  393.987   15.078  393.987   15.078  ?   ?   198.452   3.7988  ?   ?       ?      ? 
1 1 1    2   11    4 o  273.580   3.9505  749.222   21.609  770.853   30.560  727.593   30.560  277.533   5.5056  269.627   5.6670 7.906342 7.901082 
1 1 1    2   11    5 o  789.083   8.6888  6224.64  134.594  6122.06  173.741  6378.60  212.849  781.250   11.119  796.917   13.355 -15.66669 17.37769 
1 1 1    2   11    6 o  310.981   5.0128  974.707   26.926  981.173   31.104  955.368   53.790  313.146   4.9663  308.816   8.7090 4.330322 10.02552 
1 1 1    2   11    7 o  557.963   8.0092  3125.32   77.360  3128.37   89.342  3116.20  154.650  558.913   7.9924  557.012   13.882 1.901184 16.01850 
1 1 1    2   11    8 o   62.013   2.5792   39.076   3.0670   40.764   3.8729   36.238   5.0224   63.840   3.0333   60.186   4.1724 3.653999 5.158459 
1 1 1    2   11    9 o  930.122   13.239  8858.03  211.341  8994.92  244.054  8447.60  422.588  946.640   12.891  913.605   23.127 33.03571 26.47729 
1 1 1    2   11   10 o  711.249   8.6194  5076.45  122.603  5139.63  173.390  5013.28  173.385  715.690   12.113  706.808   12.265 8.882141 17.23874 
1 1 1    2   11   11 o  487.972   6.1793  2386.22   60.285  2312.80   85.254  2459.65   85.258  480.449   8.8723  495.496   8.6033 -15.04645 12.35858 
1 1 1    2   11   12 o  151.777   2.8994  230.382   8.7897  246.995   12.575  214.509   12.291  157.127   4.0014  146.426   4.1971 10.70056 5.798879 
1 1 1    2   11   13 o  416.738   5.5213  1739.95   46.017  1727.93   65.152  1751.90   65.004  415.300   7.8440  418.177   7.7723 -2.877747 11.04251 
1 1 1    2   11   14 o  470.998   5.9907  2223.55   56.426  2263.38   79.902  2183.93   79.696  475.214   8.4070  466.782   8.5368 8.432129 11.98140 
1 1 1    2   11   15 o  129.429   3.6084  171.600   8.7634  179.845   10.824  155.913   14.931  134.069   4.0368  124.789   5.9823 9.280083 7.216893 
1 1 1    2   11   16 o  140.311   3.4390  193.315   9.2538  184.479   11.434  210.091   15.755  135.770   4.2108  144.851   5.4383 -9.081055 6.877935 
1 1 1    2   11   17 o  124.645   2.7141  155.421   6.7618  157.604   9.7597  153.407   9.3771  125.484   3.8888  123.805   3.7870 1.679146 5.428111 
1 1 1    2   11   18 o  167.034   2.7568  280.048   9.0373  283.417   11.740  275.148   14.158  168.286   3.4882  165.782   4.2700 2.504105 5.513666 
1 1 1    2   11   19 o   80.046   2.2830   63.750   3.6251   61.369   4.7911   66.938   5.5443   78.311   3.0590   81.781   3.3897 -3.470100 4.565932 
1 1 1    2   11   20 o  252.620   3.4150  640.139   16.924  642.363   21.917  636.856   26.633  253.220   4.3278  252.021   5.2839 1.199356 6.829994 
1 1 1    2   11   21 o  131.572   2.7709  173.394   7.2863  173.274   10.501  173.506   10.119  131.524   3.9919  131.620   3.8440 -0.9606934E-01 5.541767 
1 1 1    2   11   22 o   65.275   2.4798   42.659   3.2319   39.398   4.5235   46.059   4.6192   62.725   3.6058   67.825   3.4053 -5.100384 4.959605 
1 1 1    2   11   23 o  252.184   3.4134  634.701   16.929  621.622   21.920  654.034   26.651  249.038   4.4009  255.330   5.2189 -6.291382 6.826754 
1 1 1    2   11   24 o  104.945   3.2421  111.541   6.4035  107.154   11.014  113.782   7.8705  103.319   5.3300  106.571   3.6926 -3.252365 6.484120 
1 1 1    2   11   25 o  233.262   4.5416  561.993   19.688  505.540   34.041  590.367   24.134  223.959   7.5998  242.564   4.9747 -18.60542 9.083176 
1 1 1    2   11   26 o  189.008   3.8933  355.950   13.920  367.190   24.126  350.341   17.043  191.105   6.3123  186.910   4.5591 4.195175 7.786540 
1 1 1    2   11   27 o  195.002   4.0194  382.724   14.751  380.139   25.590  384.010   18.051  194.349   6.5834  195.654   4.6131 -1.304459 8.038795 
1 1 1    2   11   28 o  149.506   4.0849  224.720   12.204  237.299   17.381  212.488   17.139  153.649   5.6560  145.363   5.8953 8.286316 8.169810 
1 1 1    2   11   29 o  122.363   3.4093  150.269   8.0209  150.094   10.044  150.577   13.327  122.333   4.1050  122.393   5.4445 -0.5976868E-01 6.818649 
1 1 1    2   11   30 o  200.520   4.8272  403.845   19.359  403.845   19.359  ?   ?   200.520   4.8272  ?   ?       ?      ? 
1 1 1    2   11   31 f   99.518   4.0771   99.440   8.1149   99.440   8.1149  ?   ?    99.518   4.0771  ?   ?       ?      ? 
1 1 1    2   11   32 f   70.463   4.3916   49.910   6.1889   49.910   6.1889  ?   ?    70.463   4.3916  ?   ?       ?      ? 
1 1 1    2   11   33 o   29.573   6.2622   9.1928   3.5905   9.1928   3.5905  ?   ?    29.573   6.2622  ?   ?       ?      ? 
1 1 1    2   11   34 o  125.173   3.4256  160.819   8.2153  168.209   10.378  148.419   13.444  129.273   4.0142  121.072   5.5519 8.201317 6.851103 
1 1 1    2   11   35 o   63.647   3.6282   41.107   4.6090   38.092   6.5156   44.127   6.5207   61.277   5.3165   66.018   4.9386 -4.740501 7.256369 
1 1 1    2   11   36 o   85.358   3.3154   75.427   5.5049   82.733   7.2320   65.363   8.4882   90.531   3.9942   80.185   5.2928 10.34557 6.630845 
1 1 1    2   11   37 o   19.655   4.1574   3.7366   2.1986  -1.8587   3.6368   6.9592   2.7601   13.690   6.1973   25.620   5.5433 -11.92989 8.314713 
1 1 1    2   11   38 o   12.870   3.9722  -0.5397   1.6213   0.8297   3.4339  -0.9325   1.8393   15.931   6.5977   9.8087   4.4255 6.122669 7.944476 
1 1 1    2   11   39 o  108.415   4.1100  118.505   8.7424  133.533   14.077  109.070   11.154  113.688   6.1911  103.141   5.4072 10.54725 8.219935 
1 1 1    2   11   40 o   96.265   5.2811   0.0000   0.0000  ?   ?    95.128   10.168  ?   ?    96.265   5.2811      ?      ? 
1 1 1    2   11   41 o   31.501   8.0406   11.075   5.0837   11.075   5.0837  ?   ?    31.501   8.0406  ?   ?       ?      ? 
1 1 1    2   11   42 o   76.027   3.7686   59.799   5.7160   65.981   8.3366   54.313   7.8525   79.777   5.2249   72.277   5.4323 7.500420 7.537193 
1 1 1    2   11   43 o   42.032   4.1698   18.845   3.4383   16.677   5.1866   20.545   4.5924   39.604   6.5481   44.460   5.1646 -4.856365 8.339672 
1 1 1    2   11   44 o   34.792   5.6013   0.0000   0.0000  ?   ?    12.749   3.8976  ?   ?    34.792   5.6013      ?      ? 
1 1 1    2   11   45 o   17.725   4.5392   3.0346   2.0537   2.4798   3.3541   3.3674   2.5975   17.424   6.7453   18.027   6.0760 -0.6034660 9.078369 
1 1 1    2   11   46 f   33.486   4.4515   12.402   2.9055   10.290   4.0364   14.672   4.1857   29.997   6.8721   36.975   5.6602 -6.978205 8.902979 
1 1 1    2   11   47 o   20.214   4.7189   4.1722   2.2894   2.3494   3.0301   6.5968   3.4947   16.598   6.4142   23.830   6.9231 -7.232365 9.437763 
1 1 1    2   11   48 o   31.655   5.1349   11.765   3.1861   13.893   4.6969   9.9506   4.3363   34.487   7.0532   28.823   7.4647 5.664394 10.26982 
1 1 1    2   11   49 o   18.466   4.8013   3.3379   2.4445   1.3740   3.5023   5.2035   3.4135   15.799   6.6103   21.134   6.9653 -5.335246 9.602673 
1 1 1    2   11   50 o   28.526   5.0256   9.9399   2.8576   10.473   3.8869   9.3122   4.2156   29.649   6.7104   27.403   7.4832 2.246626 10.05126 
1 1 1    2   11   51 o   37.513   4.8392   17.413   3.4185   19.568   4.4639   14.355   5.3159   41.855   5.3326   33.171   8.0769 8.684063 9.678482 
1 1 1    2   11   52 o   28.647   4.3736   9.6421   2.4032   11.136   3.7787   8.6274   3.1141   30.337   6.4244   26.957   5.9363 3.379986 8.747169 
1 1 1    2   11   53 o   24.506   6.1054   7.7374   3.4579   5.5490   4.0935   13.190   6.4614   20.530   7.5674   28.483   9.5831 -7.952978 12.21071 
1 1 1    2   11   54 o   15.295   4.3290   0.9217   1.9749   5.1457   3.6254  -0.8607   2.3550   19.864   7.1410   10.727   4.8954 9.136837 8.657924 
1 1 1    2   12    0 o  389.330   7.2887  1520.90   80.138  1520.90   80.138  1520.90   80.138  389.330   10.308  389.330   10.308 -0.000000 0.000000 
1 1 1    2   12    1 o  769.303   11.630  5991.61  168.134  5853.36  291.226  6060.72  205.917  761.737   19.116  776.869   13.253 -15.13257 23.26072 
1 1 1    2   12    2 o  1104.29   15.200 12216.43  291.643 12555.92  583.342 12103.29  336.750  1111.49   26.241  1097.09   15.347 14.40186 30.39992 
1 1 1    2   12    3 o  350.054   4.7163  1227.22   32.995  1171.96   46.641  1282.58   46.682  342.154   6.8158  357.953   6.5207 -15.79926 9.432647 
1 1 1    2   12    4 o  412.724   4.9073  1700.15   39.741  1731.52   62.859  1679.27   51.292  415.844   7.5580  409.605   6.2612 6.238678 9.814535 
1 1 1    2   12    5 o  720.628   7.7712  5286.89  104.736  4977.76  181.370  5441.56  128.288  704.217   12.877  737.040   8.7029 -32.82306 15.54246 
1 1 1    2   12    6 o  767.773   8.0784  5947.10  116.585  5808.25  201.904  6016.55  142.796  760.619   13.272  774.928   9.2135 -14.30865 16.15686 
1 1 1    2   12    7 o  203.993   3.0826  419.551   12.267  401.057   19.412  431.846   15.828  200.211   4.8478  207.775   3.8089 -7.563873 6.165124 
1 1 1    2   12    8 o  636.653   7.1853  4082.90   89.404  3966.14  141.361  4160.74  115.420  628.862   11.239  644.445   8.9550 -15.58295 14.37069 
1 1 1    2   12    9 o  187.004   3.1928  350.093   11.934  338.380   16.965  361.564   16.790  183.905   4.6125  190.104   4.4159 -6.199554 6.385600 
1 1 1    2   12   10 o  265.927   4.8842  715.109   24.314  687.702   42.281  728.648   29.719  262.024   8.0682  269.831   5.5069 -7.806885 9.768461 
1 1 1    2   12   11 o  292.042   4.1998  853.718   24.530  850.372   34.650  857.081   34.732  291.468   5.9440  292.616   5.9348 -1.148010 8.399549 
1 1 1    2   12   12 o  311.565   4.3032  971.894   26.813  962.519   38.014  981.177   37.825  310.067   6.1299  313.063   6.0411 -2.995941 8.606455 
1 1 1    2   12   13 o  182.558   3.1934  333.389   11.656  345.997   16.630  321.216   16.341  185.950   4.4715  179.165   4.5603 6.785187 6.386799 
1 1 1    2   12   14 o  241.754   3.7095  584.974   17.934  596.914   25.454  573.205   25.272  244.205   5.2117  239.303   5.2802 4.902039 7.419078 
1 1 1    2   12   15 o  506.381   7.8338  2565.60   74.988  2540.89   91.884  2614.87  129.763  503.174   9.1305  509.589   12.732 -6.415253 15.66758 
1 1 1    2   12   16 o  117.620   2.7713  138.367   6.5159  141.448   9.3979  135.515   9.0422  118.879   3.9527  116.361   3.8854 2.517944 5.542632 
1 1 1    2   12   17 o  333.389   4.1371  1113.75   27.048  1113.42   34.972  1114.25   42.669  333.396   5.2449  333.382   6.3994 0.1351929E-01 8.274149 
1 1 1    2   12   18 o  421.875   5.0228  1787.21   41.528  1792.01   53.667  1780.06   65.561  422.730   6.3476  421.021   7.7860 1.708282 10.04561 
1 1 1    2   12   19 o  141.997   2.6043  202.321   7.2637  204.262   9.4471  199.513   11.360  142.849   3.3067  141.145   4.0244 1.704315 5.208621 
1 1 1    2   12   20 o   97.171   2.4377   94.014   4.6848   91.182   6.1406   97.958   7.2465   95.438   3.2171   98.905   3.6634 -3.466492 4.875409 
1 1 1    2   12   21 o  281.309   3.6385  789.679   20.123  773.048   26.033  814.370   31.719  277.714   4.6870  284.904   5.5666 -7.189697 7.277040 
1 1 1    2   12   22 o  133.335   2.5426  177.552   6.6740  175.316   8.6763  180.791   10.445  132.327   3.2784  134.344   3.8873 -2.017212 5.085182 
1 1 1    2   12   23 o  401.246   5.2903  1621.59   42.451  1600.22   60.011  1643.00   60.059  398.582   7.5281  403.910   7.4347 -5.328583 10.58052 
1 1 1    2   12   24 o  171.134   3.0454  293.702   10.416  279.742   14.689  307.820   14.772  167.033   4.3969  175.234   4.2149 -8.200958 6.090840 
1 1 1    2   12   25 o  212.848   4.1877  455.872   16.792  453.145   29.077  457.236   20.569  212.199   6.8513  213.496   4.8172 -1.296722 8.375305 
1 1 1    2   12   26 o   46.197   3.5319   22.384   3.0034   18.794   5.1768   24.205   3.6874   43.244   5.9856   49.150   3.7511 -5.906414 7.063899 
1 1 1    2   12   27 o  119.412   2.8547  143.746   6.7795  130.232   9.7763  156.266   9.4096  113.955   4.2895  124.868   3.7678 -10.91248 5.709323 
1 1 1    2   12   28 o  163.440   3.7706  271.375   11.542  259.770   20.017  277.156   14.127  160.652   6.2301  166.229   4.2493 -5.576569 7.541245 
1 1 1    2   12   29 o  164.526   3.6766  269.488   11.455  279.805   19.838  264.328   14.031  166.743   5.9488  162.309   4.3223 4.434280 7.353246 
1 1 1    2   12   30 o  132.854   5.6678  177.698   15.060  177.698   15.060  ?   ?   132.854   5.6678  ?   ?       ?      ? 
1 1 1    2   12   31 o  175.305   6.2608  310.447   21.951  310.447   21.951  ?   ?   175.305   6.2608  ?   ?       ?      ? 
1 1 1    2   12   32 o  145.471   5.8735  213.737   17.088  213.737   17.088  ?   ?   145.471   5.8735  ?   ?       ?      ? 
1 1 1    2   12   33 o   57.678   5.3490   33.622   6.1704   33.622   6.1704  ?   ?    57.678   5.3490  ?   ?       ?      ? 
1 1 1    2   12   34 o   60.322   3.6592   36.755   4.4107   38.406   6.4007   35.263   6.0865   61.606   5.1948   59.037   5.1548 2.569576 7.318361 
1 1 1    2   12   35 o   89.803   3.7431   82.123   6.7014   75.608   9.5599   88.418   9.3966   86.226   5.5435   93.381   5.0313 -7.155914 7.486282 
1 1 1    2   12   36 o   36.354   4.4042   14.004   3.0393   12.518   4.7305   15.049   3.9663   34.234   7.1428   38.473   5.1546 -4.239346 8.808496 
1 1 1    2   12   37 o   58.466   3.7262   34.856   4.3372   39.417   6.2412   30.595   6.0317   62.218   5.0156   54.714   5.5120 7.504253 7.452415 
1 1 1    2   12   38 o   56.403   3.4461   32.945   3.8106   35.799   5.0646   29.221   5.7849   59.389   4.2639   53.416   5.4150 5.973324 6.892226 
1 1 1    2   12   39 o   71.542   4.1509   48.437   5.5876   66.132   10.242   40.939   6.6671   79.876   6.4114   63.208   5.2740 16.66882 8.301885 
1 1 1    2   12   40 o   20.925   9.2173  -0.8301   7.4799  -0.8301   7.4799  ?   ?    20.925   9.2173  ?   ?       ?      ? 
1 1 1    2   12   41 o   75.222   4.2312   55.501   6.0274   70.530   10.808   48.717   7.2615   81.817   6.6047   68.627   5.2906 13.19022 8.462405 
1 1 1    2   12   42 o   22.279   4.5340   4.2983   2.3319   9.4601   3.7997   1.1796   2.9535   29.332   6.6320   15.225   6.1843 14.10694 9.067984 
1 1 1    2   12   43 o   70.539   3.8835   52.343   5.4590   49.167   7.8819   55.271   7.5681   68.306   5.7695   72.772   5.1999 -4.465538 7.766982 
1 1 1    2   12   44 o   45.298   5.6201   20.694   4.2575   28.265   9.0747   18.557   4.8211   48.740   9.6526   41.856   5.7592 6.883968 11.24014 
1 1 1    2   12   45 o   15.121   4.1822   1.5586   1.8276   2.4803   2.8244   0.8947   2.3971   16.701   6.2603   13.540   5.5474 3.161402 8.364465 
1 1 1    2   12   46 o   24.682   5.2326   7.0831   2.8099   7.9184   3.8047   6.0808   4.1676   26.181   7.0912   23.183   7.6963 2.997499 10.46514 
1 1 1    2   12   47 o   23.527   5.2118   6.4854   2.7600   7.4174   3.7621   5.3992   4.0614   25.135   7.1450   21.919   7.5893 3.216755 10.42351 
1 1 1    2   12   48 f   26.495   4.8530   8.2152   2.5897   7.3620   3.4970   9.2514   3.8537   25.002   6.8103   27.988   6.9157 -2.986065 9.706047 
1 1 1    2   12   49 o   16.012   4.6188   1.8339   2.3360   1.1431   3.6083   2.3323   3.0651   15.654   6.6369   16.370   6.4253 -0.7167931 9.237602 
1 1 1    2   12   50 o   17.275   4.8018   2.5261   2.4224   3.9339   3.7350   1.5040   3.1824   19.170   7.1964   15.380   6.3594 3.789391 9.603659 
1 1 1    2   12   51 o   16.804   4.9756   2.1010   2.8289   0.9394   4.3482   2.9536   3.7252   16.098   7.0598   17.510   7.0132 -1.411259 9.951138 
1 1 1    2   12   52 o   47.532   4.7043   27.454   4.2226   33.474   5.9271   21.249   6.0173   54.314   5.4563   40.750   7.6648 13.56428 9.408515 
1 1 1    2   12   53 o   16.631   4.8094   0.5010   1.8870   7.6838   5.0768  -0.6503   2.0326   23.063   8.4346   10.198   4.6239 12.86528 9.618836 
1 1 1    2   12   54 o   44.829   3.9552   20.869   3.2710   33.114   6.3068   16.363   3.8258   52.048   6.0587   37.611   5.0860 14.43656 7.910405 
1 1 1    2   13    0 o  411.795   5.3624  1698.57   62.410  1698.57   62.410  1698.57   62.410  411.795   7.5835  411.795   7.5835 -0.000000 0.000000 
1 1 1    2   13    1 o  231.016   3.9411  527.623   14.670  544.950   32.751  523.274   16.408  233.313   7.0187  228.719   3.5870 4.593887 7.882140 
1 1 1    2   13    2 o  859.122   11.923  7523.61  162.630  7269.71  363.628  7587.10  181.828  848.269   21.434  869.975   10.450 -21.70557 23.84539 
1 1 1    2   13    3 o   83.523   2.9451   68.334   4.0269   72.333   8.8515   67.290   4.5220   85.023   5.2053   82.023   2.7565 2.999771 5.890137 
1 1 1    2   13    4 o  407.152   6.1355  1693.93   39.543  1606.02   88.438  1715.90   44.208  400.202   11.049  414.102   5.3378 -13.89957 12.27096 
1 1 1    2   13    5 o  260.921   4.2539  672.696   17.845  695.971   39.973  666.902   19.942  263.641   7.5809  258.201   3.8618 5.440033 8.507870 
1 1 1    2   13    6 o  807.331   8.4134  6514.06  128.300  6615.41  222.223  6463.38  157.134  811.597   13.690  803.065   9.7834 8.532654 16.82690 
1 1 1    2   13    7 o  297.941   4.7613  895.898   22.677  876.578   50.477  900.784   25.383  295.815   8.5319  300.067   4.2295 -4.252106 9.522691 
1 1 1    2   13    8 o  219.138   3.0228  483.221   12.461  472.165   21.557  488.769   15.270  217.227   4.9619  221.048   3.4540 -3.821365 6.045696 
1 1 1    2   13    9 o  491.331   7.2188  2416.78   61.370  2428.80  123.017  2412.79   70.811  491.802   12.507  490.860   7.2130 0.9413147 14.43768 
1 1 1    2   13   10 o  578.018   8.7152  3345.90   95.034  3385.64  164.850  3326.11  116.306  580.163   14.207  575.872   10.098 4.291016 17.43044 
1 1 1    2   13   11 o  293.689   3.7981  863.928   21.845  860.225   34.563  866.392   28.190  293.137   5.8953  294.240   4.7904 -1.102936 7.596204 
1 1 1    2   13   12 f  600.166   7.3966  3615.11   88.766  3703.01  125.642  3527.51  125.427  607.474   10.341  592.857   10.578 14.61725 14.79329 
1 1 1    2   13   13 o  221.157   3.2065  490.839   13.901  496.585   18.013  482.379   21.858  222.778   4.0429  219.536   4.9781 3.241821 6.412983 
1 1 1    2   13   14 o  415.018   6.7092  1729.54   52.549  1730.22   64.435  1728.17   90.804  415.412   7.7556  414.624   10.950 0.7883301 13.41845 
1 1 1    2   13   15 o  390.774   5.1631  1531.92   40.338  1581.02   57.161  1483.21   56.934  397.029   7.1986  384.518   7.4033 12.51096 10.32610 
1 1 1    2   13   16 o  276.017   3.6483  762.286   19.765  758.860   25.574  767.367   31.146  275.291   4.6449  276.744   5.6271 -1.452789 7.296552 
1 1 1    2   13   17 o  162.161   2.7751  263.216   8.8479  263.121   11.503  263.355   13.846  162.141   3.5472  162.182   4.2687 -0.4138184E-01 5.550160 
1 1 1    2   13   18 o  135.111   2.5779  182.834   6.8497  183.152   8.9143  182.376   10.703  135.269   3.2950  134.953   3.9654 0.3155670 5.155761 
1 1 1    2   13   19 o  180.544   2.8993  328.127   10.256  334.851   13.309  318.298   16.091  182.865   3.6392  178.223   4.5144 4.642502 5.798576 
1 1 1    2   13   20 o  270.378   3.6198  731.179   19.221  723.249   24.865  742.954   30.299  268.629   4.6281  272.126   5.5671 -3.497437 7.239613 
1 1 1    2   13   21 o   48.004   2.4704   23.044   2.3414   22.881   3.0699   23.270   3.6203   47.807   3.2107   48.201   3.7555 -0.3940468 4.940876 
1 1 1    2   13   22 o   74.434   2.3612   55.577   3.4622   56.050   4.5312   54.914   5.3666   74.824   3.0279   74.044   3.6240 0.7806854 4.722422 
1 1 1    2   13   23 o  254.923   4.6478  653.998   22.324  652.720   38.681  654.637   27.336  254.485   7.5999  255.361   5.3524 -0.8761292 9.295509 
1 1 1    2   13   24 o  152.838   3.5937  234.007   10.378  235.665   17.926  233.171   12.729  153.158   5.8520  152.519   4.1728 0.6388092 7.187371 
1 1 1    2   13   25 o  127.668   3.4288  164.426   8.2448  160.784   14.226  166.268   10.117  126.527   5.6218  128.809   3.9271 -2.281578 6.857639 
1 1 1    2   13   26 o  230.641   3.5918  533.989   16.566  535.393   23.630  532.632   23.232  230.932   5.1162  230.349   5.0428 0.5832214 7.183672 
1 1 1    2   13   27 o   95.980   2.7429   92.325   5.2587   92.783   7.6384   91.912   7.2506   96.201   3.9700   95.759   3.7858 0.4415970 5.485770 
1 1 1    2   13   28 o   89.850   2.7945   81.670   4.9765   71.561   7.2000   90.918   6.8862   84.459   4.2624   95.242   3.6151 -10.78288 5.589043 
1 1 1    2   13   29 o   95.862   2.7236   92.030   5.2121   94.060   7.6415   90.263   7.1274   96.842   3.9453   94.881   3.7560 1.961731 5.447275 
1 1 1    2   13   30 o   86.959   3.2822   74.191   5.5231   69.266   6.8847   83.085   9.2511   83.053   4.1448   90.865   5.0905 -7.812668 6.564500 
1 1 1    2   13   31 o   96.994   3.9913   94.484   7.7427   94.484   7.7427  ?   ?    96.994   3.9913  ?   ?       ?      ? 
1 1 1    2   13   32 o   46.783   4.4806   22.030   4.1923   22.030   4.1923  ?   ?    46.783   4.4806  ?   ?       ?      ? 
1 1 1    2   13   33 o   58.606   4.4575   34.620   5.2247   34.620   5.2247  ?   ?    58.606   4.4575  ?   ?       ?      ? 
1 1 1    2   13   34 o  186.634   3.9314  352.437   14.032  349.487   17.431  357.870   23.652  185.935   4.6873  187.332   6.3129 -1.396637 7.862826 
1 1 1    2   13   35 o   62.311   3.2777   39.128   4.0096   38.369   5.1745   40.269   6.3433   61.628   4.1982   62.995   5.0348 -1.367287 6.555428 
1 1 1    2   13   36 o   93.822   3.3721   89.314   6.1542   88.994   7.8380   89.828   9.9380   93.772   4.1793   93.873   5.2933 -0.1011124 6.744296 
1 1 1    2   13   37 o   33.613   4.3928   11.695   2.8824   13.675   4.2987   10.078   3.8852   36.515   5.8863   30.711   6.5223 5.803865 8.785672 
1 1 1    2   13   38 o   99.203   3.4423  101.393   6.6154  104.702   8.4570   96.177   10.619  101.574   4.1630   96.832   5.4832 4.741325 6.884525 
1 1 1    2   13   39 o   34.519   5.9856   12.750   3.6244   13.630   7.5532   12.487   4.1310   34.808   10.199   34.230   6.2678 0.5787163 11.97113 
1 1 1    2   13   40 o   25.862   9.8391   5.9818   7.0503   5.9818   7.0503  ?   ?    25.862   9.8391  ?   ?       ?      ? 
1 1 1    2   13   41 o   12.448   5.3769   0.0000   0.0000  ?   ?   -0.1362   2.4480  ?   ?    12.448   5.3769      ?      ? 
1 1 1    2   13   42 o   48.434   4.1229   24.032   3.9328   27.850   6.2625   21.545   5.0535   51.438   6.0875   45.430   5.5619 6.007698 8.245731 
1 1 1    2   13   43 o   35.277   6.0479   12.784   3.6459   18.019   7.8875   11.361   4.1115   38.525   10.110   32.029   6.6413 6.496304 12.09586 
1 1 1    2   13   44 o   16.524   4.4533   0.3498   2.1476   5.3920   3.8101  -1.9981   2.5999   22.234   7.3588   10.814   5.0176 11.42040 8.906665 
1 1 1    2   13   45 o   9.5597   3.2551  -3.2693   1.7032  -3.0768   2.9651  -3.3641   2.0808   10.855   5.1288   8.2643   4.0097 2.590765 6.510198 
1 1 1    2   13   46 o   28.027   5.2018   9.4117   3.0075   7.1861   4.5118   11.191   4.0346   24.747   8.0051   31.307   6.6447 -6.559841 10.40351 
1 1 1    2   13   47 o   46.157   4.6078   24.586   3.9301   31.561   5.4601   17.087   5.6614   54.365   5.0217   37.950   7.7273 16.41521 9.215615 
1 1 1    2   13   48 o   25.137   5.4955   7.6981   3.0369   8.3870   4.4530   7.0990   4.1524   26.077   7.8771   24.197   7.6650 1.880247 10.99094 
1 1 1    2   13   49 o   38.272   5.1807   16.361   3.7922   23.986   6.3682   12.172   4.7203   45.203   7.0441   31.341   7.5986 13.86205 10.36132 
1 1 1    2   13   50 o   38.543   5.2227   18.090   3.8685   19.981   5.7348   16.510   5.2404   40.441   7.3626   36.645   7.4094 3.796234 10.44547 
1 1 1    2   13   51 o   20.359   5.6258   4.2355   3.4557   8.1053   5.2363   1.2497   4.5996   24.143   8.5918   16.575   7.2649 7.568201 11.25160 
1 1 1    2   13   52 o   39.701   5.5450   20.994   4.2899   24.010   5.9361   17.698   6.2065   44.244   6.7083   35.159   8.8310 9.085865 11.09004 
1 1 1    2   13   53 o   18.364   5.4060   3.5228   3.2601   3.4663   5.1140   3.5615   4.2313   18.578   7.8901   18.150   7.3922 0.4276810 10.81194 
1 1 1    2   14    0 o  152.003   2.4554  231.442   10.544  231.442   10.544  231.442   10.544  152.003   3.4725  152.003   3.4725 -0.000000 0.000000 
1 1 1    2   14    1 o  188.850   2.6540  356.826   10.020  344.729   14.150  368.993   14.192  185.638   3.8113  192.062   3.6946 -6.424118 5.308061 
1 1 1    2   14    2 o  623.081   6.2946  3889.68   78.434  3952.10  110.923  3827.25  110.921  628.090   8.8302  618.072   8.9731 10.01801 12.58926 
1 1 1    2   14    3 o  129.471   2.1832  167.591   5.5974  168.188   8.5443  167.143   7.4085  129.671   3.2946  129.271   2.8655 0.3992462 4.366405 
1 1 1    2   14    4 o   67.112   2.4706   44.763   3.0879   45.847   5.5104   44.267   3.7283   67.697   4.0699   66.527   2.8021 1.169617 4.941196 
1 1 1    2   14    5 o  100.330   2.3884   98.928   4.5701  106.449   7.8623   95.090   5.6163  103.156   3.8109   97.504   2.8800 5.651314 4.776747 
1 1 1    2   14    6 o  121.032   2.5498  151.110   5.7453  133.511   9.8570  160.165   7.0706  115.520   4.2663  126.544   2.7937 -11.02335 5.099655 
1 1 1    2   14    7 o  171.637   2.6881  291.310   8.7252  305.054   15.190  284.542   10.659  174.613   4.3495  168.661   3.1599 5.952271 5.376169 
1 1 1    2   14    8 o  653.684   6.9423  4251.14   85.874  4388.65  148.782  4182.44  105.158  661.266   11.250  646.102   8.1379 15.16364 13.88464 
1 1 1    2   14    9 o  239.316   3.2791  570.701   15.409  585.512   24.359  560.820   19.896  241.880   5.0354  236.752   4.2019 5.127365 6.558267 
1 1 1    2   14   10 o  256.022   3.0611  655.943   15.667  630.622   22.085  681.594   22.228  251.045   4.3986  260.998   4.2583 -9.953674 6.122131 
1 1 1    2   14   11 o  371.537   4.4918  1375.18   32.798  1419.55   51.773  1345.44   42.389  376.474   6.8761  366.600   5.7814 9.874420 8.983604 
1 1 1    2   14   12 o  559.933   6.4086  3165.20   70.089  3244.63   90.543  3046.44  110.715  568.950   7.9570  550.917   10.048 18.03320 12.81721 
1 1 1    2   14   13 o  240.472   4.2001  577.894   17.534  576.548   20.259  581.912   34.997  240.014   4.2205  240.930   7.2630 -0.9160919 8.400223 
1 1 1    2   14   14 o  204.992   4.1648  428.010   16.005  441.909   19.664  400.729   27.549  210.081   4.6800  199.902   6.8906 10.17821 8.329640 
1 1 1    2   14   15 o  183.165   3.1881  335.913   11.677  336.075   16.656  335.755   16.376  183.207   4.5457  183.123   4.4713 0.8326721E-01 6.376213 
1 1 1    2   14   16 o  240.784   3.3236  581.615   15.692  585.653   20.319  575.649   24.698  241.857   4.2007  239.710   5.1517 2.146988 6.647255 
1 1 1    2   14   17 o  271.361   3.6101  741.413   19.173  755.040   24.815  721.227   30.201  274.536   4.5195  268.186   5.6306 6.349213 7.220102 
1 1 1    2   14   18 o  120.568   2.5079  145.852   5.9418  147.192   7.7345  143.922   9.2814  121.260   3.1892  119.876   3.8713 1.383728 5.015752 
1 1 1    2   14   19 o   79.251   2.3852   63.139   3.7265   64.479   4.9029   61.306   5.7343   80.259   3.0544   78.242   3.6644 2.016968 4.770457 
1 1 1    2   14   20 o  153.951   2.6706  237.109   8.0819  235.934   10.491  238.824   12.676  153.504   3.4170  154.398   4.1051 -0.8939819 5.341116 
1 1 1    2   14   21 o  192.888   3.9855  374.340   14.471  370.906   25.080  376.054   17.718  192.098   6.5278  193.678   4.5742 -1.579803 7.970928 
1 1 1    2   14   22 o  120.218   3.3959  147.399   7.6439  137.903   13.184  152.208   9.3819  117.184   5.6252  123.253   3.8059 -6.068802 6.791728 
1 1 1    2   14   23 o  138.183   3.4832  191.377   9.0933  192.201   15.700  190.961   11.155  138.332   5.6749  138.034   4.0406 0.2973328 6.966406 
1 1 1    2   14   24 o   90.385   3.2801   82.683   5.5610   79.741   9.6379   84.152   6.8088   89.121   5.4072   91.649   3.7146 -2.527229 6.560186 
1 1 1    2   14   25 o   64.060   2.8365   41.648   3.5810   37.381   5.3721   45.061   4.8039   61.055   4.3994   67.065   3.5815 -6.010429 5.672931 
1 1 1    2   14   26 o  130.411   2.8990  170.611   7.5503  168.827   10.946  172.230   10.428  129.751   4.2183  131.072   3.9779 -1.321442 5.798081 
1 1 1    2   14   27 o   77.716   2.4666   60.512   3.7839   60.452   4.9657   60.594   5.8434   77.683   3.1961   77.749   3.7578 -0.6576538E-01 4.933219 
1 1 1    2   14   28 o   25.857   4.0267   6.7469   2.1031   9.8486   3.1240   4.1763   2.8440   31.312   4.9886   20.402   6.3222 10.90991 8.053374 
1 1 1    2   14   29 o   74.615   3.2854   54.507   4.7707   50.186   5.9905   61.999   7.8883   70.705   4.2363   78.525   5.0228 -7.820114 6.570740 
1 1 1    2   14   30 o   46.143   3.8022   22.122   3.3379   23.990   4.2325   19.050   5.4286   48.860   4.3313   43.426   6.2504 5.434540 7.604459 
1 1 1    2   14   31 o  109.000   3.4026  120.987   7.0648  124.341   8.8152  114.965   11.813  111.254   3.9618  106.746   5.5330 4.507576 6.805134 
1 1 1    2   14   32 o   52.893   4.3146   28.170   4.5642   28.170   4.5642  ?   ?    52.893   4.3146  ?   ?       ?      ? 
1 1 1    2   14   33 o   92.380   3.2903   86.242   5.9283   86.571   7.5968   85.730   9.4805   92.703   4.0974   92.057   5.1493 0.6461029 6.580542 
1 1 1    2   14   34 o  103.577   3.2960  106.710   6.6665  100.526   8.4496  116.907   10.850   99.776   4.2343  107.378   5.0523 -7.601906 6.592041 
1 1 1    2   14   35 o   14.087   4.0836   0.7181   1.8416   1.0501   2.5587   0.3613   2.6526   14.460   5.8038   13.713   5.7461 0.7469006 8.167107 
1 1 1    2   14   36 o   46.065   3.8165   21.977   3.4445   26.714   4.8431   17.128   4.9000   51.273   4.7228   40.857   5.9964 10.41534 7.632975 
1 1 1    2   14   37 o  121.467   3.5596  153.384   8.2922  161.787   10.525  139.633   13.465  126.318   4.1660  116.617   5.7731 9.701836 7.119287 
1 1 1    2   14   38 o   31.773   5.9067   9.2787   3.2855   15.225   7.1445   7.6840   3.6999   36.875   9.5963   26.671   6.8895 10.20368 11.81330 
1 1 1    2   14   40 o   62.702   5.3571   0.0000   0.0000  ?   ?    40.682   6.7180  ?   ?    62.702   5.3571      ?      ? 
1 1 1    2   14   41 o   43.080   4.0498   19.404   3.4823   17.910   4.8914   20.940   4.9589   41.334   5.9168   44.825   5.5314 -3.490688 8.099698 
1 1 1    2   14   42 o   42.710   4.4153   20.303   3.4166   29.014   4.8598   11.789   4.8044   53.028   4.5823   32.392   7.5487 20.63646 8.830647 
1 1 1    2   14   43 o   23.289   5.2950   6.3870   3.4343 -11.1846   8.7978   9.5458   3.7302   17.242   8.3384   29.336   6.5282 -12.09419 10.58993 
1 1 1    2   14   44 o   73.111   3.6424   57.350   5.2125   63.065   6.9576   50.039   7.8694   77.806   4.4711   68.415   5.7512 9.391243 7.284709 
1 1 1    2   14   45 o   19.557   5.1989   3.4136   2.8851   5.3482   3.9517   1.2054   4.2219   22.032   7.4943   17.082   7.2075 4.950674 10.39774 
1 1 1    2   14   46 o   29.250   5.0295   10.553   3.1505   14.089   4.1175   5.5586   4.8933   36.003   5.7182   22.497   8.2756 13.50635 10.05898 
1 1 1    2   14   47 o   68.271   3.9059   51.733   5.1203   55.888   6.5963   45.436   8.1215   72.678   4.5381   63.864   6.3584 8.813427 7.811760 
1 1 1    2   14   48 o   31.237   5.8087   12.231   3.7499   15.711   5.4758   9.1575   5.1459   35.715   7.8776   26.758   8.5385 8.956875 11.61733 
1 1 1    2   14   49 o   27.458   6.5994   9.1907   4.3033   15.049   7.1734   5.8974   5.3785   32.503   10.034   22.413   8.5743 10.09057 13.19873 
1 1 1    2   14   50 o   19.493   5.4670   3.9842   3.1393   4.3039   4.8262   3.7497   4.1332   20.031   7.9988   18.955   7.4545 1.076418 10.93395 
1 1 1    2   14   51 o   29.251   5.9414   11.200   3.7071   15.994   5.8392   7.9635   4.7980   34.243   8.5445   24.258   8.2580 9.984270 11.88284 
1 1 1    2   14   52 o   33.768   5.9932   16.143   4.0127   15.345   5.2999   17.214   6.1425   33.336   8.0323   34.200   8.8969 -0.8645515 11.98640 
1 1 1    2   14   53 o   40.950   5.2826   22.037   4.1783   27.087   6.0197   17.341   5.8043   46.987   6.4056   34.913   8.4018 12.07441 10.56515 
1 1 1    2   15    0 o  106.009   2.0226  112.637   6.0549  112.637   6.0549  112.637   6.0549  106.009   2.8604  106.009   2.8604 -0.000000 0.000000 
1 1 1    2   15    1 o  218.527   2.6762  479.377   11.559  466.446   17.633  489.121   15.306  215.927   4.0830  221.127   3.4609 -5.199509 5.352454 
1 1 1    2   15    2 o  1079.31   10.625 11718.10  229.335 11924.46  324.334 11511.75  324.324  1088.87   14.893  1069.75   15.159 19.11951 21.25090 
1 1 1    2   15    3 o  236.856   2.9797  561.343   14.112  574.805   19.966  547.902   19.950  239.696   4.1648  234.017   4.2626 5.679077 5.959440 
1 1 1    2   15    4 o  237.389   2.9909  563.825   14.200  568.133   20.068  559.505   20.095  238.298   4.2107  236.480   4.2488 1.817413 5.981861 
1 1 1    2   15    5 o  149.146   2.4638  222.512   7.3491  221.450   10.333  223.600   10.454  148.786   3.4725  149.507   3.4963 -0.7200165 4.927687 
1 1 1    2   15    6 o  481.426   5.3015  2322.08   48.109  2320.08   83.352  2323.08   58.913  481.136   8.6620  481.716   6.1149 -0.5803223 10.60291 
1 1 1    2   15    7 o  346.168   3.8379  1199.55   26.566  1227.35   37.590  1171.80   37.551  350.180   5.3672  342.156   5.4874 8.023407 7.675828 
1 1 1    2   15    8 o  407.770   4.6764  1677.32   35.822  1629.07   62.031  1701.46   43.877  403.237   7.6917  412.302   5.3210 -9.064240 9.352804 
1 1 1    2   15    9 o   95.178   2.6357   91.118   4.9134   88.144   7.7120   93.150   6.3746   93.859   4.1083   96.497   3.3030 -2.637962 5.271445 
1 1 1    2   15   10 f  273.634   3.3795  736.211   17.559  790.649   30.482  709.179   21.480  281.040   5.4232  266.228   4.0342 14.81165 6.759084 
1 1 1    2   15   11 o  152.747   2.5909  229.465   7.5256  246.128   13.020  221.105   9.2222  156.828   4.1510  148.666   3.1017 8.162354 5.181769 
1 1 1    2   15   12 o  295.367   3.7513  881.059   20.797  852.219   36.034  895.464   25.466  291.635   6.1779  299.100   4.2572 -7.465637 7.502652 
1 1 1    2   15   13 o  166.786   3.8250  280.603   12.054  284.694   14.852  272.707   20.635  168.630   4.4038  164.943   6.2553 3.686829 7.649972 
1 1 1    2   15   14 o  178.368   3.9430  316.907   13.076  323.812   23.389  313.767   15.772  179.711   6.5074  177.025   4.4547 2.685822 7.886061 
1 1 1    2   15   15 o  334.462   4.6028  1122.32   30.779  1096.66   43.695  1147.59   43.365  330.651   6.6074  338.272   6.4097 -7.621094 9.205544 
1 1 1    2   15   16 o  295.427   4.1757  875.613   24.668  865.463   35.066  885.558   34.710  293.722   5.9692  297.132   5.8408 -3.410431 8.351439 
1 1 1    2   15   17 o  119.722   2.6568  143.104   6.3507  154.872   9.2564  132.637   8.7293  124.359   3.7216  115.084   3.7926 9.275810 5.313576 
1 1 1    2   15   18 o  179.787   3.1291  323.743   11.246  337.722   16.083  310.368   15.732  183.587   4.3803  175.987   4.4696 7.599075 6.258180 
1 1 1    2   15   19 o  271.577   4.9829  759.962   25.164  689.587   43.574  795.179   30.824  261.621   8.3276  281.533   5.4743 -19.91260 9.965846 
1 1 1    2   15   20 o   71.068   3.3331   52.647   4.3794   45.097   7.5365   56.497   5.3811   67.029   5.6219   75.107   3.5823 -8.078514 6.666181 
1 1 1    2   15   21 o   46.738   3.5074   22.962   3.0472   18.829   5.1172   25.232   3.7930   43.293   5.9099   50.184   3.7791 -6.890808 7.014881 
1 1 1    2   15   22 o  267.640   3.8977  719.251   20.862  723.460   29.710  715.156   29.301  268.408   5.5346  266.872   5.4897 1.535767 7.795411 
1 1 1    2   15   23 o  286.577   4.0794  824.852   23.380  837.555   33.271  812.461   32.861  288.758   5.7610  284.396   5.7773 4.362305 8.158797 
1 1 1    2   15   24 o  274.977   4.8752  759.268   25.284  766.966   43.850  755.434   30.946  275.716   7.9521  274.237   5.6423 1.478882 9.750431 
1 1 1    2   15   25 o  217.112   3.1440  471.071   13.423  463.445   17.393  482.304   21.108  215.004   4.0448  219.219   4.8144 -4.215042 6.287979 
1 1 1    2   15   26 o   74.461   2.4993   55.573   3.6714   55.644   4.8137   55.474   5.6768   74.530   3.2293   74.391   3.8155 0.1389618 4.998679 
1 1 1    2   15   27 o   73.543   3.1309   53.722   4.1163   53.055   4.8235   55.510   7.8967   72.767   3.3143   74.318   5.3127 -1.550835 6.261778 
1 1 1    2   15   28 o  152.271   3.4190  233.108   9.1384  233.301   10.631  232.563   17.885  152.560   3.4842  151.983   5.8837 0.5769806 6.837978 
1 1 1    2   15   29 o  108.350   3.4016  115.190   7.1438  107.141   8.9228  129.560   11.923  103.268   4.3202  113.432   5.2555 -10.16486 6.803254 
1 1 1    2   15   30 o  132.802   3.5361  178.541   8.9654  180.899   11.171  174.275   15.028  134.180   4.1628  131.425   5.7172 2.754913 7.072166 
1 1 1    2   15   31 o   43.632   3.7003   18.942   3.1785   17.773   4.0956   20.712   5.0402   41.990   4.8769   45.275   5.5662 -3.284977 7.400510 
1 1 1    2   15   32 o   26.861   4.7558   7.6990   2.4927   8.0228   3.1263   7.1339   4.1303   27.620   5.8396   26.102   7.5081 1.517616 9.511678 
1 1 1    2   15   33 o  128.008   3.5511  168.190   8.7063  174.358   10.966  157.674   14.319  131.473   4.1705  124.542   5.7487 6.931389 7.102179 
1 1 1    2   15   34 o  107.699   3.4358  117.023   7.1787  115.298   9.0785  119.902   11.727  106.816   4.2496  108.581   5.3999 -1.765053 6.871572 
1 1 1    2   15   35 o   53.439   3.7056   29.761   3.8666   34.488   5.2468   24.142   5.7201   58.322   4.4982   48.557   5.8901 9.764370 7.411282 
1 1 1    2   15   36 o   70.844   3.4942   51.795   4.8477   55.280   6.3834   47.046   7.4511   73.845   4.3221   67.843   5.4915 6.002625 6.988348 
1 1 1    2   15   37 o   54.745   3.6240   30.675   3.9220   30.871   5.1808   30.412   6.0025   55.045   4.7060   54.446   5.5123 0.5981140 7.247922 
1 1 1    2   15   38 o   55.345   5.4978   0.0000   0.0000  ?   ?    31.479   6.0855  ?   ?    55.345   5.4978      ?      ? 
1 1 1    2   15   40 o   53.074   5.2026   27.974   4.9789   35.203   9.7611   25.431   5.7885   56.768   8.5974   49.380   5.8612 7.387291 10.40522 
1 1 1    2   15   41 o   18.465   4.8221   2.9649   2.4078   1.6519   3.5933   4.0349   3.2438   16.961   6.8487   19.968   6.7900 -3.006683 9.644135 
1 1 1    2   15   42 o   24.835   6.3661   3.5661   2.9941   13.012   8.3520   2.1731   3.2072   32.731   10.895   16.938   6.5880 15.79274 12.73219 
1 1 1    2   15   43 o   82.955   3.6720   75.085   5.8211   88.006   7.6965   57.815   8.8983   92.333   4.1678   73.577   6.0469 18.75552 7.344068 
1 1 1    2   15   44 o   13.702   4.3365  -0.8073   2.3079  -0.6186   4.0301  -0.8993   2.8153   15.084   6.6893   12.321   5.5204 2.762985 8.673013 
1 1 1    2   15   45 o   34.761   5.1977   13.981   3.5090   11.678   4.8745   16.459   5.0555   31.442   7.7832   38.079   6.8911 -6.637096 10.39543 
1 1 1    2   15   46 o   45.745   4.4550   22.969   4.0451   21.797   5.3527   24.529   6.1767   44.598   6.0010   46.892   6.5861 -2.294270 8.910024 
1 1 1    2   15   47 o   50.079   4.5005   28.507   4.4127   31.169   5.9058   25.142   6.6394   53.432   5.5264   46.725   7.1048 6.707287 9.001041 
1 1 1    2   15   48 o   16.528   4.8718   1.6166   2.6574   0.9338   3.5075   2.5365   4.0714   15.269   6.5110   17.786   7.2488 -2.517566 9.743610 
1 1 1    2   15   49 o   33.014   5.4736   13.717   3.6123   17.345   5.1434   10.187   5.0745   38.075   7.0175   27.952   8.4020 10.12317 10.94710 
1 1 1    2   15   50 o   33.437   5.2804   14.198   3.4332   13.821   4.6447   14.651   5.0975   33.193   7.1988   33.681   7.7272 -0.4880295 10.56088 
1 1 1    2   15   51 o   26.172   5.9065   9.3483   3.4672   10.322   5.1954   8.5663   4.6555   27.186   8.5693   25.159   8.1309 2.026949 11.81293 
1 1 1    2   15   52 o   38.383   7.8746   19.849   5.8372   19.849   5.8372  ?   ?    38.383   7.8746  ?   ?       ?      ? 
1 1 1    2   15   53 o   30.821   5.5727   13.796   3.5010   15.540   4.6185   11.441   5.3680   34.532   6.9314   27.109   8.7279 7.423498 11.14545 
1 1 1    2   16    0 o  682.602   6.8553  4668.84  132.296  4668.84  132.296  4668.84  132.296  682.602   9.6949  682.602   9.6949 -0.000000 0.000000 
1 1 1    2   16    1 o  368.616   3.7464  1354.09   27.386  1403.43   41.846  1317.12   36.220  374.448   5.5877  362.785   4.9919 11.66235 7.492751 
1 1 1    2   16    2 o  235.842   2.7912  555.452   13.047  563.995   19.902  549.013   17.277  237.422   4.1912  234.262   3.6876 3.160477 5.582499 
1 1 1    2   16    3 o  374.841   3.8083  1403.38   28.284  1427.48   43.209  1385.30   37.414  377.630   5.7211  372.051   5.0281 5.578552 7.616560 
1 1 1    2   16    4 o  165.904   2.5497  275.360   8.4599  277.031   11.946  273.678   11.983  166.409   3.5892  165.398   3.6224 1.010712 5.099402 
1 1 1    2   16    5 o  389.835   4.2185  1521.52   32.887  1493.84   46.474  1549.28   46.544  386.280   6.0155  393.390   5.9158 -7.110657 8.437022 
1 1 1    2   16    6 o  482.080   5.0218  2327.81   48.418  2315.46   68.444  2340.18   68.503  480.799   7.1178  483.362   7.0861 -2.562714 10.04368 
1 1 1    2   16    7 o  157.854   2.8271  249.178   8.7403  249.961   13.852  248.660   11.266  158.051   4.3822  157.656   3.5729 0.3950043 5.654185 
1 1 1    2   16    8 o   54.621   3.0676   29.471   3.2597   31.472   5.3382   28.281   4.1163   56.077   4.7597   53.166   3.8712 2.911644 6.135216 
1 1 1    2   16    9 o   30.121   3.6013   9.2036   2.1192   10.123   3.0679   8.3642   2.9307   31.802   4.8233   28.440   5.3490 3.361946 7.202527 
1 1 1    2   16   10 f  271.178   3.0210  737.073   16.212  728.838   24.716  743.292   21.479  269.829   4.5800  272.528   3.9407 -2.699493 6.041958 
1 1 1    2   16   11 o  357.017   3.6586  1270.43   25.913  1323.66   39.564  1230.44   34.291  363.505   5.4420  350.530   4.8914 12.97559 7.317193 
1 1 1    2   16   12 o  362.847   4.0644  1319.76   29.481  1362.41   41.618  1276.80   41.768  368.746   5.6432  356.948   5.8507 11.79849 8.128743 
1 1 1    2   16   13 o  183.453   4.0878  342.445   13.949  322.957   24.419  351.883   16.994  179.445   6.8041  187.462   4.5327 -8.017853 8.175622 
1 1 1    2   16   14 o  404.925   4.9911  1658.83   39.419  1584.46   62.376  1708.29   50.863  397.128   7.8534  412.722   6.1619 -15.59448 9.982194 
1 1 1    2   16   15 o  233.315   3.5585  545.475   16.592  575.546   23.695  516.542   23.242  239.632   4.9440  226.998   5.1193 12.63405 7.116912 
1 1 1    2   16   16 o  128.043   2.7903  164.025   7.1403  169.005   10.344  159.492   9.8684  129.895   3.9818  126.191   3.9101 3.704880 5.580658 
1 1 1    2   16   17 f  148.232   3.5313  218.949   9.8668  224.353   17.199  216.298   12.046  149.523   5.7513  146.940   4.0990 2.582932 7.062523 
1 1 1    2   16   18 o  272.517   4.8938  750.601   25.046  734.462   43.459  758.627   30.647  270.064   8.0461  274.969   5.5728 -4.905823 9.787534 
1 1 1    2   16   19 o  285.837   5.0075  822.779   26.954  819.171   46.725  824.578   32.998  285.081   8.1951  286.593   5.7569 -1.512299 10.01509 
1 1 1    2   16   20 o  289.094   4.1493  839.695   23.986  827.994   34.095  851.160   33.750  287.084   5.9381  291.104   5.7969 -4.019958 8.298535 
1 1 1    2   16   21 o  237.220   3.6872  565.057   17.487  553.474   24.908  576.316   24.556  234.807   5.3039  239.634   5.1236 -4.827164 7.374418 
1 1 1    2   16   22 o   24.039   3.7121   6.1908   1.7194   7.0184   2.1740   4.8085   2.8097   26.462   4.1078   21.617   6.1842 4.845341 7.424211 
1 1 1    2   16   23 o  129.093   2.6515  168.143   6.7042  173.115   8.7170  160.944   10.490  131.473   3.3151  126.713   4.1391 4.759644 5.303030 
1 1 1    2   16   24 o  116.086   3.3224  134.236   7.2926  132.262   8.9262  138.200   12.646  114.873   3.8852  117.298   5.3907 -2.425667 6.644897 
1 1 1    2   16   25 o  162.576   3.6925  264.767   11.327  263.324   13.867  267.660   19.636  162.031   4.2790  163.122   6.0190 -1.091095 7.384967 
1 1 1    2   16   26 o  134.870   3.2882  180.018   7.8132  177.228   9.0711  188.040   15.379  132.991   3.4104  136.748   5.6231 -3.757111 6.576467 
1 1 1    2   16   27 o  230.508   4.1377  536.958   16.570  539.258   19.192  530.224   32.845  231.848   4.1389  229.168   7.1660 2.680145 8.275422 
1 1 1    2   16   28 o  213.459   4.0019  455.806   14.921  452.367   17.279  465.887   29.585  212.274   4.0700  214.644   6.8917 -2.369278 8.003807 
1 1 1    2   16   29 o   34.613   4.1705   12.668   2.4790   13.098   2.9171   11.551   4.7032   36.113   4.0389   33.114   7.2980 2.998917 8.341075 
1 1 1    2   16   30 o   66.786   3.3844   44.545   4.4037   43.324   5.5907   46.541   7.1482   65.639   4.2586   67.934   5.2612 -2.294746 6.768754 
1 1 1    2   16   31 o  144.838   3.6444  209.753   10.106  204.597   12.521  219.389   17.119  142.511   4.3930  147.165   5.8161 -4.654861 7.288713 
1 1 1    2   16   32 o   21.874   4.4318   4.8743   2.0032   5.6233   3.2071   4.3951   2.5651   23.184   6.5991   20.564   5.9174 2.620203 8.863620 
1 1 1    2   16   33 o  125.183   3.5261  161.149   8.4173  166.961   10.545  150.945   13.973  128.615   4.0996  121.752   5.7383 6.862892 7.052264 
1 1 1    2   16   34 o   23.106   4.9939   5.3992   2.4892   4.6545   3.2291   6.4899   3.9078   21.368   6.7583   24.845   7.3540 -3.476439 9.987796 
1 1 1    2   16   35 o   84.751   3.4676   72.852   5.7592   71.951   7.4184   74.218   9.1371   84.234   4.4034   85.268   5.3579 -1.033295 6.935220 
1 1 1    2   16   36 o   64.629   4.0214   42.260   5.1603   49.625   7.8219   36.584   6.8665   69.564   5.6221   59.694   5.7515 9.870163 8.042852 
1 1 1    2   16   37 o   78.152   5.8813   62.928   9.1927   62.928   9.1927  ?   ?    78.152   5.8813  ?   ?       ?      ? 
1 1 1    2   16   39 o   22.912   6.2609   3.7192   3.0769   6.2855   8.1510   3.2927   3.3227   26.877   10.492   18.947   6.8340 7.929630 12.52178 
1 1 1    2   16   40 o   65.618   4.4555   42.669   5.6417   56.529   9.6638   35.502   6.9488   73.045   6.6150   58.191   5.9707 14.85436 8.911083 
1 1 1    2   16   41 o   29.678   5.1885   9.8525   3.1362   12.991   4.4809   6.8383   4.3910   34.409   6.7518   24.947   7.8800 9.461765 10.37694 
1 1 1    2   16   42 o   19.301   5.8722   1.7619   3.2143  -1.9760   8.6722   2.3572   3.4608   21.048   9.5468   17.554   6.8402 3.493999 11.74436 
1 1 1    2   16   43 o   57.220   3.8809   35.138   4.3823   39.544   6.0352   30.224   6.3735   61.386   4.9158   53.055   6.0066 8.331150 7.761730 
1 1 1    2   16   44 o   15.807   4.8564   0.0113   2.8566   1.2590   4.3005  -0.9738   3.8214   17.253   7.2768   14.361   6.4331 2.892316 9.712730 
1 1 1    2   16   45 o   33.896   4.9489   13.169   3.2115   14.077   4.9744   12.521   4.2053   34.644   7.3967   33.148   6.5769 1.495880 9.897865 
1 1 1    2   16   46 o   22.758   5.6057   5.7503   3.3046   8.2784   4.5510   2.9304   4.8064   26.163   7.9754   19.352   7.8796 6.811209 11.21138 
1 1 1    2   16   47 o   63.782   4.0345   45.575   4.9383   47.967   6.3038   41.776   7.9453   66.938   4.7087   60.627   6.5526 6.310654 8.069010 
1 1 1    2   16   48 o   15.303   4.6618  -0.0243   2.6905  -2.4617   3.6461   2.8895   3.9866   12.538   5.8655   18.067   7.2474 -5.529126 9.323598 
1 1 1    2   16   49 o   20.435   5.3918   4.2375   3.2048   0.7760   4.5396   7.6770   4.5250   16.430   7.2093   24.441   8.0196 -8.010471 10.78368 
1 1 1    2   16   50 o   22.962   5.6837   7.0299   3.2220   6.7271   4.8498   7.2690   4.3108   22.517   8.2430   23.407   7.8274 -0.8902512 11.36733 
1 1 1    2   16   51 o   29.602   5.7936   12.317   3.5495   11.767   5.3837   12.739   4.7208   28.372   8.6796   30.831   7.6764 -2.459097 11.58716 
1 1 1    2   16   52 o   31.507   5.1172   13.306   3.3674   18.236   4.7305   8.2404   4.7945   39.058   6.0556   23.955   8.2506 15.10341 10.23438 
1 1 1    2   17    0 o  532.446   4.7355  2838.41   71.291  2838.41   71.291  2838.41   71.291  532.446   6.6971  532.446   6.6971 -0.000000 0.000000 
1 1 1    2   17    1 o  348.276   3.6111  1210.16   24.930  1242.15   38.087  1186.17   32.976  352.273   5.4059  344.279   4.7892 7.994690 7.222210 
1 1 1    2   17    2 o  723.711   6.7892  5274.71   97.045  5112.13  148.217  5396.70  128.393  713.725   10.383  733.697   8.7497 -19.97211 13.57835 
1 1 1    2   17    3 o  456.236   4.7791  2085.58   43.578  2174.68   61.650  1996.60   61.609  465.994   6.6149  446.479   6.8994 19.51566 9.558146 
1 1 1    2   17    4 o  546.458   5.2066  2985.02   56.379  3040.31   86.120  2943.55   74.583  550.812   7.8175  542.105   6.8790 8.707397 10.41318 
1 1 1    2   17    5 o  124.340   2.2538  154.698   5.5508  154.402   8.4537  154.922   7.3595  124.233   3.4024  124.448   2.9569 -0.2150879 4.507679 
1 1 1    2   17    6 o  350.500   3.6061  1232.26   24.998  1212.59   38.150  1247.07   33.093  348.016   5.4810  352.985   4.6876 -4.968872 7.212123 
1 1 1    2   17    7 o   92.252   2.6509   84.618   4.8094   88.056   7.5881   82.310   6.2178   93.803   4.0447   90.701   3.4276 3.102707 5.301727 
1 1 1    2   17    8 o  186.512   2.6771  348.107   9.9851  341.642   14.065  354.675   14.178  184.765   3.8062  188.258   3.7655 -3.492828 5.354101 
1 1 1    2   17    9 o  292.279   3.8176  854.298   21.876  848.508   28.226  863.006   34.618  291.089   4.8484  293.468   5.8982 -2.378540 7.635116 
1 1 1    2   17   10 o  141.170   2.4253  199.410   6.8467  197.973   9.5964  200.901   9.7715  140.653   3.4114  141.688   3.4483 -1.035126 4.850560 
1 1 1    2   17   11 o  338.645   4.2122  1142.66   28.015  1184.07   44.352  1115.16   36.137  343.656   6.4530  333.634   5.4157 10.02203 8.424463 
1 1 1    2   17   12 o   73.461   3.0539   54.235   4.4301   55.361   5.8533   52.724   6.7780   74.365   3.9355   72.556   4.6709 1.809067 6.107843 
1 1 1    2   17   13 o   60.456   3.2120   36.724   3.7575   37.059   4.7591   36.169   6.1227   60.837   3.9114   60.075   5.0959 0.7624283 6.423928 
1 1 1    2   17   14 o  103.524   3.2221  108.926   6.2828  112.150   7.7479  102.734   10.736  105.831   3.6605  101.217   5.3036 4.613518 6.444159 
1 1 1    2   17   15 o   38.697   3.3719   15.775   2.4510   17.823   3.1133   12.437   3.9748   42.187   3.6899   35.208   5.6448 6.978924 6.743768 
1 1 1    2   17   16 f  196.111   3.2609  385.415   12.789  382.301   17.938  388.634   18.237  195.307   4.5924  196.915   4.6308 -1.607285 6.521801 
1 1 1    2   17   17 o  192.006   3.2216  369.946   12.356  385.363   17.321  353.969   17.632  196.097   4.4163  187.914   4.6916 8.183060 6.443171 
1 1 1    2   17   18 o  213.351   3.1684  457.502   13.215  462.186   17.030  450.412   20.953  214.783   3.9644  211.919   4.9435 2.863708 6.336802 
1 1 1    2   17   19 o  176.911   2.9521  315.597   10.193  322.779   13.138  304.739   16.153  179.502   3.6597  174.321   4.6332 5.181000 5.904254 
1 1 1    2   17   20 o   90.478   3.0523   83.897   4.8814   86.095   5.7383   78.141   9.2857   92.726   3.0942   88.229   5.2622 4.497002 6.104508 
1 1 1    2   17   21 o   64.544   3.0279   41.388   3.4826   40.945   4.0744   42.589   6.7097   63.944   3.1859   65.143   5.1500 -1.198856 6.055738 
1 1 1    2   17   22 o  196.964   3.8319  394.021   13.113  398.744   15.215  380.387   25.852  199.485   3.8136  194.442   6.6477 5.043076 7.663882 
1 1 1    2   17   23 o  189.477   3.7147  361.948   12.272  363.465   14.237  357.560   24.207  190.447   3.7378  188.507   6.4207 1.939911 7.429461 
1 1 1    2   17   24 o  135.353   3.2873  182.779   7.8228  181.619   9.0917  186.087   15.352  134.642   3.3762  136.064   5.6414 -1.422134 6.574528 
1 1 1    2   17   25 o  156.676   3.6374  245.212   10.771  242.401   13.189  250.842   18.664  155.450   4.2421  157.903   5.9100 -2.452637 7.274861 
1 1 1    2   17   26 o  105.273   3.2315  112.593   5.9628  114.087   6.9533  108.440   11.592  106.708   3.2581  103.839   5.5817 2.868843 6.463037 
1 1 1    2   17   27 o   82.518   3.1272   70.820   4.5193   73.678   5.3075   63.283   8.6190   85.745   3.0949   79.292   5.4350 6.452950 6.254387 
1 1 1    2   17   28 o  186.925   3.7337  353.818   12.172  355.811   14.132  348.089   23.960  188.284   3.7528  185.565   6.4560 2.718491 7.467447 
1 1 1    2   17   29 o   78.459   3.0834   61.760   4.2978   61.600   5.0298   62.192   8.2728   78.369   3.2091   78.548   5.2661 -0.1791916 6.166802 
1 1 1    2   17   30 o   73.616   2.5259   53.645   3.6852   48.775   4.8306   60.425   5.6999   69.687   3.4659   77.544   3.6753 -7.856445 5.051765 
1 1 1    2   17   31 o   24.111   4.2420   6.1962   2.0020   5.6787   3.2614   6.5091   2.5361   23.319   6.6603   24.903   5.2554 -1.583759 8.484002 
1 1 1    2   17   32 o  170.322   3.8936  294.534   12.608  294.158   15.585  295.247   21.450  170.580   4.5682  170.064   6.3064 0.5158081 7.787116 
1 1 1    2   17   33 o   63.479   3.4141   40.299   4.2289   38.448   5.3642   43.339   6.8737   61.661   4.3498   65.297   5.2634 -3.636478 6.828141 
1 1 1    2   17   34 o   38.017   4.2547   14.784   3.2281   14.254   4.3960   15.403   4.7556   37.300   5.8928   38.734   6.1387 -1.434509 8.509356 
1 1 1    2   17   35 o   33.244   5.0971   11.703   3.2733   13.641   4.9965   10.245   4.3326   35.648   7.2600   30.841   7.1563 4.807528 10.19414 
1 1 1    2   17   36 o  168.374   4.4913  293.272   15.118  304.378   21.495  282.401   21.267  171.606   6.2629  165.141   6.4391 6.464279 8.982537 
1 1 1    2   17   37 o   36.724   5.9617   12.828   3.8355   19.973   7.8426   10.582   4.3973   42.233   9.5135   31.215   7.1874 11.01753 11.92331 
1 1 1    2   17   38 o   47.554   9.5159   25.498   8.7306   25.498   8.7306  ?   ?    47.554   9.5159  ?   ?       ?      ? 
1 1 1    2   17   39 o   17.422   5.4698   0.0981   2.8633  -1.3832   7.4501   0.3548   3.1015   20.302   9.0415   14.541   6.1585 5.761939 10.93960 
1 1 1    2   17   40 o   43.055   5.9277   19.192   4.5543   25.675   8.5980   16.663   5.3695   47.182   9.4450   38.927   7.1652 8.254959 11.85533 
1 1 1    2   17   41 o   45.273   5.4226   21.709   4.1241   25.016   8.4152   20.664   4.7313   46.127   9.4474   44.420   5.3257 1.707195 10.84514 
1 1 1    2   17   42 o   18.124   4.9271   2.7270   2.5060   2.3958   3.7805   2.9866   3.3471   17.997   7.1129   18.251   6.8201 -0.2540455 9.854280 
1 1 1    2   17   43 o   62.781   3.4410   41.401   4.3121   45.037   6.2058   38.006   5.9960   65.525   4.7355   60.037   4.9936 5.488274 6.881917 
1 1 1    2   17   44 o   32.140   4.8799   11.958   3.0284   10.591   4.5697   13.028   4.0439   30.046   7.5961   34.233   6.1280 -4.186392 9.759768 
1 1 1    2   17   45 o   38.391   4.8269   16.888   3.5780   18.019   4.8262   15.507   5.3315   40.578   5.9468   36.204   7.6047 4.374302 9.653834 
1 1 1    2   17   46 o   17.940   4.9603   2.2071   2.8245  -1.1437   4.1393   5.1268   3.8638   14.592   6.6081   21.288   7.3994 -6.696827 9.920607 
1 1 1    2   17   47 o   14.449   4.4875  -0.0398   2.5101   0.8842   3.6265  -0.8897   3.4779   15.425   6.6004   13.473   6.0817 1.952053 8.975049 
1 1 1    2   17   48 o   27.567   5.1809   9.2433   2.9582   11.993   4.3583   6.8943   4.0281   31.488   7.0912   23.647   7.5553 7.841528 10.36189 
1 1 1    2   17   49 o   33.101   5.5184   14.066   3.5340   14.375   5.6458   13.867   4.5316   32.612   8.5510   33.590   6.9779 -0.9775772 11.03685 
1 1 1    2   17   50 o   51.231   4.0479   29.983   4.1415   27.915   5.7498   32.214   5.9704   49.272   5.8348   53.190   5.6123 -3.917980 8.095832 
1 1 1    2   17   51 o   32.395   5.4630   14.192   3.4934   15.418   5.0411   13.059   4.8455   33.943   7.6142   30.847   7.8360 3.096050 10.92604 
1 1 1    2   17   52 o   28.135   5.5784   11.116   3.3179   13.546   4.8123   8.9146   4.5808   31.427   7.7051   24.843   8.0688 6.584076 11.15683 
1 1 1    2   18    0 o  513.259   4.5871  2637.97   66.568  2637.97   66.568  2637.97   66.568  513.259   6.4872  513.259   6.4872 -0.000000 0.000000 
1 1 1    2   18    1 o  481.249   4.6920  2318.30   44.716  2335.25   68.303  2305.59   59.155  482.724   7.0747  479.774   6.1649 2.950470 9.383903 
1 1 1    2   18    2 o  188.551   2.5087  353.384   9.3835  373.257   14.364  338.589   12.394  193.139   3.7185  183.962   3.3685 9.177841 5.017401 
1 1 1    2   18    3 o  133.836   2.4267  179.207   6.4951  178.267   9.1201  180.173   9.2522  133.480   3.4163  134.191   3.4474 -0.7110901 4.853387 
1 1 1    2   18    4 o  164.946   2.4052  273.275   7.8485  264.755   11.913  279.810   10.433  162.658   3.6621  167.234   3.1191 -4.576126 4.810369 
1 1 1    2   18    5 o   61.710   2.4461   37.489   2.9907   45.447   4.5450   31.411   3.9717   67.394   3.3720   56.027   3.5445 11.36685 4.892220 
1 1 1    2   18    6 o  242.841   3.2288  589.989   14.797  591.809   25.603  589.076   18.132  243.073   5.2664  242.609   3.7369 0.4637299 6.457534 
1 1 1    2   18    7 o  334.194   4.1332  1113.70   27.122  1147.53   42.918  1091.21   34.995  338.336   6.3425  330.051   5.3015 8.285431 8.266345 
1 1 1    2   18    8 o  284.951   3.1430  810.966   17.745  827.299   27.128  798.751   23.460  287.431   4.7191  282.471   4.1527 4.959167 6.286069 
1 1 1    2   18    9 o  120.522   2.3458  145.331   5.6444  157.268   8.0731  133.916   7.8945  125.366   3.2198  115.679   3.4122 9.685951 4.691556 
1 1 1    2   18   10 o  272.128   3.0112  742.134   16.220  736.798   24.734  746.160   21.485  271.244   4.5593  273.012   3.9347 -1.768127 6.022441 
1 1 1    2   18   11 o  251.839   3.0668  635.290   15.431  598.897   21.692  672.579   21.957  244.527   4.4355  259.151   4.2364 -14.62415 6.133513 
1 1 1    2   18   12 o  155.208   3.5239  249.869   9.4310  224.762   18.457  258.741   10.971  149.650   6.1666  160.765   3.4123 -11.11520 7.047748 
1 1 1    2   18   13 o  215.338   4.2120  464.670   17.157  463.162   21.068  467.638   29.562  214.946   4.9009  215.729   6.8516 -0.7824249 8.423935 
1 1 1    2   18   14 o  102.143   3.2415  104.213   6.2955  103.445   7.7651  105.688   10.754  101.630   3.8203  102.656   5.2378 -1.026604 6.483016 
1 1 1    2   18   15 o  265.501   3.9412  707.432   20.922  722.744   29.487  691.910   29.690  268.408   5.4930  262.595   5.6531 5.812775 7.882308 
1 1 1    2   18   16 o  172.653   2.8974  302.398   9.7334  316.405   12.567  281.401   15.387  177.753   3.5351  167.552   4.5916 10.20081 5.794823 
1 1 1    2   18   17 o  143.246   2.7383  208.055   7.6260  217.083   9.8242  194.369   12.096  147.237   3.3362  139.255   4.3432 7.981903 5.476686 
1 1 1    2   18   18 f  234.917   3.3650  556.020   15.449  565.651   19.934  541.538   24.446  237.554   4.1956  232.280   5.2621 5.274811 6.729998 
1 1 1    2   18   19 o  315.841   4.0671  1011.61   25.030  1047.52   32.297  957.611   39.606  323.100   4.9980  308.581   6.4175 14.51889 8.134123 
1 1 1    2   18   20 o   72.295   2.5489   53.258   3.5766   56.592   4.6230   48.287   5.6448   75.179   3.0747   69.411   4.0662 5.768234 5.097782 
1 1 1    2   18   21 o  197.464   3.0552  391.801   11.789  395.109   15.173  386.763   18.727  198.573   3.8205  196.354   4.7687 2.218842 6.110436 
1 1 1    2   18   22 o  104.090   2.5210  107.473   5.1360  103.550   6.5618  113.678   8.2520  101.680   3.2267  106.499   3.8742 -4.819687 5.041931 
1 1 1    2   18   23 o  183.725   2.9351  336.227   10.581  327.272   13.614  349.889   16.815  180.700   3.7671  186.749   4.5021 -6.048569 5.870231 
1 1 1    2   18   24 o  180.669   2.9966  331.540   10.525  346.610   13.567  308.765   16.679  185.962   3.6478  175.376   4.7552 10.58543 5.993145 
1 1 1    2   18   25 o  232.365   3.6677  543.135   17.027  565.862   23.911  519.758   24.251  237.333   5.0374  227.396   5.3323 9.936722 7.335489 
1 1 1    2   18   26 o   84.484   3.1880   72.500   4.7479   73.443   5.5538   69.937   9.1520   85.604   3.2439   83.364   5.4892 2.240395 6.376033 
1 1 1    2   18   27 o   64.073   2.5965   41.729   3.2639   44.428   4.3059   38.084   5.0040   66.565   3.2343   61.582   4.0629 4.983284 5.193061 
1 1 1    2   18   28 o  113.150   2.5817  128.817   5.7440  130.256   7.4921  126.764   8.9466  113.958   3.2872  112.341   3.9819 1.617081 5.163423 
1 1 1    2   18   29 o   84.148   2.4546   70.479   4.0809   67.342   5.3203   74.964   6.3607   81.915   3.2474   86.382   3.6818 -4.467117 4.909291 
1 1 1    2   18   30 o  109.460   3.1526  119.710   6.1022  118.508   7.1104  123.068   11.888  108.627   3.2729  110.292   5.3893 -1.664948 6.305213 
1 1 1    2   18   31 o  104.719   3.1472  108.799   5.8018  106.713   6.7294  114.838   11.451  103.032   3.2657  106.406   5.3810 -3.374191 6.294466 
1 1 1    2   18   32 o   64.294   3.2999   41.663   3.6868   41.468   4.2625   42.243   7.3460   64.192   3.3201   64.395   5.7038 -0.2026291 6.599769 
1 1 1    2   18   33 o  114.729   4.0536  134.510   9.2999  133.644   13.246  135.352   13.060  114.339   5.7926  115.119   5.6722 -0.7799606 8.107271 
1 1 1    2   18   34 o   85.271   3.4050   73.739   5.4146   74.479   9.5864   73.393   6.5615   85.330   5.6172   85.213   3.8501 0.1173706 6.810024 
1 1 1    2   18   35 o   81.110   3.2680   66.729   4.6084   67.416   9.1588   66.496   5.3326   81.038   5.6509   81.182   3.2844 -0.1436615 6.536030 
1 1 1    2   18   36 o   22.635   6.0768   2.9202   2.8450   7.8035   7.5326   2.1077   3.0726   28.359   10.284   16.912   6.4775 11.44689 12.15357 
1 1 1    2   18   37 o   34.511   7.1435   13.403   5.1890   13.830   8.0934   13.105   6.7616   34.898   10.635   34.123   9.5401 0.7748375 14.28710 
1 1 1    2   18   38 o   51.923   5.7558   29.466   4.7184   29.397   10.090   29.485   5.3380   50.351   10.374   53.496   4.9892 -3.145363 11.51159 
1 1 1    2   18   39 o   51.147   5.2559   27.516   4.4605   30.280   9.1704   26.659   5.1051   51.538   9.2308   50.756   5.0290 0.7815475 10.51185 
1 1 1    2   18   40 o   78.938   3.1628   64.181   4.9926   63.402   7.0914   64.947   7.0302   78.439   4.5203   79.438   4.4250 -0.9989700 6.325624 
1 1 1    2   18   41 o   34.852   6.0975   12.890   3.6395   16.590   7.9310   11.903   4.0963   36.817   10.345   32.888   6.4578 3.928692 12.19507 
1 1 1    2   18   42 o   19.119   4.9748   2.8817   2.6650   5.8441   3.9165   0.3272   3.6368   22.928   7.4609   15.310   6.5825 7.617478 9.949531 
1 1 1    2   18   43 o   41.060   4.6884   18.621   3.7329   15.639   5.0979   22.068   5.4810   37.004   7.1433   45.117   6.0743 -8.112740 9.376742 
1 1 1    2   18   44 o   56.615   4.7276   35.495   5.3062   29.744   7.2356   42.188   7.8050   51.363   7.0436   61.867   6.3078 -10.50462 9.455237 
1 1 1    2   18   45 o   59.009   4.2637   38.098   4.9025   37.541   6.2652   38.978   7.8735   59.055   5.3046   58.963   6.6766 0.9134293E-01 8.527365 
1 1 1    2   18   46 o   31.230   5.1033   10.980   3.4680   4.7387   4.5713   19.444   5.3230   20.970   7.9389   41.491   6.4147 -20.52058 10.20655 
1 1 1    2   18   47 o   25.053   5.8242   7.9935   3.5703   10.625   4.8276   4.8162   5.3044   28.886   8.0563   21.219   8.4131 7.666582 11.64840 
1 1 1    2   18   48 o   28.207   6.1243   10.220   3.9022   6.8178   5.1796   14.686   5.9341   23.266   8.5185   33.147   8.8014 -9.880983 12.24865 
1 1 1    2   18   49 o   35.010   5.5936   15.852   3.8188   13.244   5.0887   19.215   5.7780   31.467   8.0521   38.552   7.7664 -7.085073 11.18718 
1 1 1    2   18   50 o   18.369   5.3117   3.3764   3.1716   4.6745   4.1453   1.5436   4.9256   19.689   7.5288   17.048   7.4949 2.641344 10.62337 
1 1 1    2   18   51 f   23.888   5.9162   8.1543   3.5605   6.1227   4.9417   10.348   5.1345   21.240   8.1948   26.536   8.5353 -5.296196 11.83236 
1 1 1    2   19    0 o  167.183   2.2415  279.887   10.591  279.887   10.591  279.887   10.591  167.183   3.1700  167.183   3.1700 -0.000000 0.000000 
1 1 1    2   19    1 o  179.067   2.4419  318.179   8.6765  341.662   13.295  300.757   11.451  184.768   3.5977  173.366   3.3026 11.40231 4.883739 
1 1 1    2   19    2 o  171.855   2.4535  296.791   8.3358  287.008   12.681  304.235   11.061  169.341   3.7442  174.370   3.1718 -5.029022 4.907088 
1 1 1    2   19    3 o  392.396   4.2400  1543.34   33.267  1502.94   47.005  1583.90   47.089  387.239   6.0693  397.554   5.9224 -10.31454 8.480018 
1 1 1    2   19    4 o  129.167   2.2623  166.986   5.7955  166.647   8.7777  167.247   7.7167  129.046   3.4010  129.289   2.9843 -0.2430267 4.524674 
1 1 1    2   19    5 o  475.504   5.2566  2261.92   47.180  2289.59   81.767  2248.11   57.766  477.411   8.5636  473.597   6.0987 3.814697 10.51328 
1 1 1    2   19    6 o  204.360   3.1294  417.236   12.531  422.659   19.881  413.662   16.140  205.434   4.8388  203.285   3.9698 2.148743 6.258812 
1 1 1    2   19    7 o   48.386   2.7429   23.444   2.6535   22.922   3.7694   23.956   3.7361   47.852   3.9386   48.921   3.8186 -1.068954 5.485805 
1 1 1    2   19    8 o  313.955   3.3594  985.723   20.895  999.032   31.909  975.732   27.647  315.773   5.0526  312.138   4.4287 3.635101 6.718798 
1 1 1    2   19    9 o  262.597   3.5753  688.566   18.433  704.110   29.128  678.183   23.806  265.008   5.4956  260.186   4.5748 4.821960 7.150566 
1 1 1    2   19   10 o  117.681   2.8635  138.049   6.7235  127.432   9.1590  150.457   9.9013  112.797   4.0599  122.565   4.0392 -9.768082 5.726992 
1 1 1    2   19   11 o   79.243   3.4345   64.318   5.2968   55.897   8.1753   70.411   6.9538   74.650   5.4758   83.837   4.1472 -9.187576 6.869000 
1 1 1    2   19   12 o   37.386   3.5342   14.331   2.4390   13.170   4.2983   14.882   2.9621   36.224   5.9329   38.547   3.8421 -2.323639 7.068335 
1 1 1    2   19   13 o  326.195   3.6419  1067.14   23.755  1092.15   33.611  1042.18   33.578  330.024   5.0923  322.365   5.2080 7.658661 7.283855 
1 1 1    2   19   14 o   61.355   2.5882   38.041   3.1232   39.803   4.1175   35.653   4.7927   63.053   3.2651   59.657   4.0169 3.395668 5.176481 
1 1 1    2   19   15 o   92.951   2.2321   86.535   4.1476   88.291   5.8208   84.724   5.9114   93.911   3.0991   91.990   3.2131 1.920418 4.464113 
1 1 1    2   19   16 o  227.519   2.9861  518.967   13.583  535.503   19.201  502.405   19.216  231.156   4.1533  223.882   4.2916 7.274063 5.972269 
1 1 1    2   19   17 o  214.332   2.8080  460.371   12.037  462.066   17.010  458.670   17.034  214.728   3.9609  213.935   3.9812 0.7928619 5.615952 
1 1 1    2   19   18 o   53.945   3.0500   29.497   3.0426   30.042   3.6799   28.319   5.4093   54.768   3.3595   53.121   5.0915 1.646328 6.099944 
1 1 1    2   19   19 o  280.248   3.3219  787.764   18.618  793.903   26.292  781.588   26.369  281.348   4.6725  279.148   4.7231 2.199738 6.643828 
1 1 1    2   19   20 o   60.319   2.4256   36.323   2.9186   32.848   4.0127   40.226   4.2527   57.264   3.5037   63.374   3.3553 -6.109661 4.851157 
1 1 1    2   19   21 o  209.734   3.2440  440.612   13.336  437.922   17.200  444.665   21.115  208.998   4.1149  210.470   5.0162 -1.472015 6.488045 
1 1 1    2   19   22 o  192.199   2.7415  370.324   10.538  374.541   14.882  366.084   14.923  193.300   3.8494  191.099   3.9045 2.201233 5.482967 
1 1 1    2   19   23 o  163.969   2.5871  269.534   8.4752  253.646   11.918  285.787   12.054  159.071   3.7463  168.868   3.5691 -9.796616 5.174268 
1 1 1    2   19   24 o  266.750   3.2192  714.225   17.174  708.670   24.263  719.803   24.313  265.708   4.5657  267.793   4.5395 -2.084656 6.438323 
1 1 1    2   19   25 o  116.208   2.2985  135.397   5.3398  138.530   7.5035  132.182   7.6005  117.575   3.1909  114.841   3.3092 2.734535 4.597028 
1 1 1    2   19   26 o   14.608   3.9890   1.2080   1.6917   0.2747   2.3301   2.2485   2.4602   12.879   5.3903   16.337   5.8816 -3.457902 7.978016 
1 1 1    2   19   27 o  242.776   3.0879  592.477   14.993  591.196   21.179  593.764   21.229  242.513   4.3666  243.039   4.3674 -0.5258179 6.175858 
1 1 1    2   19   28 o   70.856   2.3701   50.380   3.3583   49.780   4.7055   51.002   4.7943   70.427   3.3407   71.285   3.3628 -0.8574371 4.740141 
1 1 1    2   19   29 o   58.712   3.2160   33.264   3.3175   31.748   3.8213   37.900   6.6846   56.218   3.3986   61.205   5.4608 -4.987091 6.432001 
1 1 1    2   19   30 o   22.796   4.0437   2.6006   1.8359   0.2548   2.0569   11.788   4.0708   12.090   5.0627   33.503   6.3067 -21.41282 8.087305 
1 1 1    2   19   31 o   68.711   2.6996   47.371   3.6028   46.669   4.5635   48.534   5.8697   68.101   3.3505   69.320   4.2338 -1.218834 5.399148 
1 1 1    2   19   32 o   94.188   2.7941   89.469   5.2514   87.995   7.1634   91.182   7.7210   93.376   3.8358   94.999   4.0637 -1.622955 5.588116 
1 1 1    2   19   33 o   78.089   2.5594   61.255   3.9527   63.540   6.1079   59.609   5.1846   79.287   3.8518   76.891   3.3714 2.396278 5.118856 
1 1 1    2   19   34 o   80.806   2.7858   65.656   4.2958   67.560   7.3002   64.648   5.3131   81.555   4.4756   80.058   3.3183 1.497223 5.571580 
1 1 1    2   19   35 o   92.097   3.2925   0.0000   0.0000  ?   ?    85.615   6.0646  ?   ?    92.097   3.2925      ?      ? 
1 1 1    2   19   36 o   83.060   3.3363   0.0000   0.0000  ?   ?    69.715   5.5422  ?   ?    83.060   3.3363      ?      ? 
1 1 1    2   19   37 o   28.568   7.4545   8.0451   5.5272   8.7082   8.8541   7.6217   7.0751   29.609   11.087   27.527   9.9679 2.082249 14.90910 
1 1 1    2   19   38 o   85.464   4.0649   75.212   6.2680   78.284   11.801   74.005   7.3977   85.925   6.8673   85.003   4.3515 0.9219208 8.129848 
1 1 1    2   19   39 o   34.065   4.7172   12.692   3.0961   12.600   4.4699   12.776   4.2924   33.876   6.8370   34.253   6.5010 -0.3769608 9.434418 
1 1 1    2   19   40 o   76.157   4.3054   60.732   5.7746   63.509   11.271   59.744   6.7243   76.262   7.3894   76.052   4.4209 0.2094116 8.610853 
1 1 1    2   19   41 f   49.897   3.7109   26.122   3.6971   27.117   5.4207   25.256   5.0553   50.740   5.3417   49.055   5.1527 1.685337 7.421828 
1 1 1    2   19   42 o   31.908   4.8682   11.353   3.1031   15.410   4.5683   7.8778   4.2282   37.767   6.0479   26.050   7.6303 11.71733 9.736501 
1 1 1    2   19   43 o   24.044   5.8916   6.5766   3.3942   6.9616   4.1943   5.8462   5.7775   24.518   7.6939   23.571   8.9245 0.9476776 11.78313 
1 1 1    2   19   44 o   45.894   5.0374   24.204   4.2624   24.559   5.3112   23.560   7.1442   47.622   5.5764   44.167   8.3909 3.454704 10.07487 
1 1 1    2   19   45 o   54.859   3.9883   32.804   4.3481   32.062   5.8097   33.750   6.5559   54.398   5.3400   55.321   5.9254 -0.9230309 7.976580 
1 1 1    2   19   46 o   30.870   5.7160   11.758   3.7031   7.7231   4.9827   16.736   5.5347   24.784   8.4154   36.956   7.7376 -12.17268 11.43196 
1 1 1    2   19   47 o   19.462   5.5974   3.3849   3.4307   2.3736   4.7669   4.4717   4.9414   18.303   7.6877   20.621   8.1378 -2.317787 11.19485 
1 1 1    2   19   48 o   22.728   5.5923   6.6649   3.2741   8.4623   4.2353   3.9953   5.1616   25.600   7.6720   19.855   8.1384 5.744568 11.18455 
1 1 1    2   19   49 o   18.366   5.1311   1.1940   3.0417  -2.8202   3.8312   8.0388   5.0029   12.444   5.8639   24.287   8.4219 -11.84328 10.26222 
1 1 1    2   19   50 o   28.327   6.1896   12.089   3.9042   13.323   5.3665   10.701   5.6905   30.315   8.5068   26.339   8.9933 3.976419 12.37923 
1 1 1    2   19   51 o   25.700   6.0883   9.4732   3.6740   7.1218   4.7457   12.991   5.8045   22.379   8.1578   29.020   9.0400 -6.640974 12.17664 
1 1 1    2   20    0 o   91.617   2.1315   84.235   5.5102   84.235   5.5102   84.235   5.5102   91.617   3.0143   91.617   3.0143 -0.000000 0.000000 
1 1 1    2   20    1 o  160.469   2.3923  258.016   7.5940  255.540   11.601  259.872   10.045  159.785   3.6302  161.152   3.1167 -1.367569 4.784570 
1 1 1    2   20    2 o  220.041   2.7207  484.721   11.850  484.370   18.100  484.984   15.677  219.956   4.1145  220.127   3.5608 -0.1717224 5.441323 
1 1 1    2   20    3 o   95.873   2.2301   92.748   4.2076   87.316   6.4524   96.767   5.5499   93.403   3.4540   98.342   2.8217 -4.938881 4.460111 
1 1 1    2   20    4 o  132.420   2.3017  176.890   6.0113  166.216   9.1431  185.016   7.9781  128.864   3.5476  135.977   2.9336 -7.112717 4.603410 
1 1 1    2   20    5 o  300.299   3.7097  904.332   20.990  902.202   36.380  905.395   25.700  299.921   6.0650  300.676   4.2736 -0.7546997 7.419426 
1 1 1    2   20    6 o  219.397   3.1917  479.211   13.769  498.258   21.731  466.436   17.798  222.984   4.8729  215.810   4.1234 7.174194 6.383390 
1 1 1    2   20    7 o  340.747   4.2898  1174.21   28.539  1121.53   45.036  1209.56   36.891  334.172   6.7384  347.323   5.3108 -13.15067 8.579661 
1 1 1    2   20    8 o  305.375   3.9084  932.418   23.428  950.839   37.019  920.111   30.258  307.797   6.0136  302.953   4.9938 4.843689 7.816712 
1 1 1    2   20    9 o   71.508   2.5813   51.348   3.6496   50.221   5.5667   52.198   4.8332   70.810   3.9307   72.206   3.3468 -1.395920 5.162523 
1 1 1    2   20   10 o   95.263   2.8592   90.535   5.4269   86.906   7.3075   94.998   8.1036   93.148   3.9225   97.378   4.1609 -4.230148 5.718324 
1 1 1    2   20   11 o   44.696   2.9743   19.827   2.6123   20.993   4.1468   19.060   3.3635   45.768   4.5302   43.623   3.8552 2.145061 5.948576 
1 1 1    2   20   12 o  132.003   2.3624  174.458   6.2369  174.883   8.8285  174.034   8.8122  132.164   3.3400  131.842   3.3419 0.3213196 4.724833 
1 1 1    2   20   13 o  165.426   2.5546  274.074   8.4494  265.451   11.907  282.819   11.992  162.802   3.6570  168.050   3.5679 -5.247971 5.109122 
1 1 1    2   20   14 o  122.916   2.3522  151.287   5.7825  150.586   8.1612  151.993   8.1943  122.630   3.3276  123.201   3.3256 -0.5718765 4.704489 
1 1 1    2   20   15 o  399.034   4.3235  1600.20   34.504  1608.66   48.787  1591.74   48.806  400.094   6.0969  397.975   6.1318 2.119751 8.647083 
1 1 1    2   20   16 o  142.087   2.8267  205.020   7.8069  190.139   12.361  214.895   10.069  137.700   4.4884  146.474   3.4372 -8.773743 5.653327 
1 1 1    2   20   17 o  102.796   2.5315  105.963   5.1114  106.435   6.6388  105.275   8.0099  103.094   3.2197  102.497   3.9074 0.5969620 5.063032 
1 1 1    2   20   18 o  194.958   2.6810  380.845   10.453  383.886   14.751  377.778   14.814  195.742   3.7681  194.174   3.8147 1.568008 5.361948 
1 1 1    2   20   19 o  154.622   2.4811  239.533   7.6713  243.617   10.824  235.410   10.874  155.949   3.4702  153.294   3.5469 2.655289 4.962131 
1 1 1    2   20   20 f  275.690   3.2836  762.630   18.103  773.897   25.582  751.327   25.622  277.738   4.6054  273.643   4.6817 4.094818 6.567216 
1 1 1    2   20   21 o   55.697   2.5615   31.051   2.8504   30.339   3.9246   31.845   4.1466   55.024   3.5662   56.370   3.6781 -1.345627 5.123100 
1 1 1    2   20   22 o  298.918   3.5490  897.411   21.217  901.196   29.996  893.621   30.015  299.552   5.0068  298.284   5.0312 1.267883 7.097950 
1 1 1    2   20   23 o  194.575   2.7502  379.770   10.690  356.798   15.048  403.170   15.188  188.619   3.9891  200.531   3.7871 -11.91121 5.500445 
1 1 1    2   20   24 o  222.156   2.9220  495.258   12.982  487.473   18.309  503.129   18.410  220.397   4.1537  223.916   4.1110 -3.519226 5.844044 
1 1 1    2   20   25 o  160.013   2.5887  256.891   8.2841  253.958   11.666  259.875   11.766  159.091   3.6665  160.936   3.6554 -1.844391 5.177341 
1 1 1    2   20   26 o  117.014   2.5911  137.722   5.9877  135.474   9.1867  139.383   7.8952  116.147   3.9548  117.881   3.3488 -1.734245 5.182159 
1 1 1    2   20   27 o  161.056   2.8736  260.008   9.0394  257.345   11.570  264.179   14.482  160.089   3.6137  162.023   4.4690 -1.934845 5.747238 
1 1 1    2   20   28 o  180.793   3.6305  327.950   11.390  325.696   13.150  334.719   22.790  180.008   3.6525  181.578   6.2754 -1.570557 7.260995 
1 1 1    2   20   29 o   93.459   3.2433   86.645   5.2946   85.077   6.1168   91.329   10.573   92.009   3.3240   94.908   5.5702 -2.899010 6.486607 
1 1 1    2   20   30 o   51.373   3.2212   27.647   3.1782   31.421   4.1555   22.327   4.9333   55.845   3.7206   46.900   5.2594 8.944202 6.442323 
1 1 1    2   20   31 o  160.338   3.6961  258.682   11.168  253.518   13.616  269.301   19.523  158.339   4.2995  162.337   6.0133 -3.997955 7.392227 
1 1 1    2   20   32 o   35.248   3.0201   12.665   2.1147   13.590   2.9025   11.619   3.0872   36.660   3.9587   33.835   4.5620 2.824497 6.040181 
1 1 1    2   20   33 o   53.547   2.4913   28.930   2.6675   28.162   3.7364   29.728   3.8094   52.821   3.5369   54.273   3.5095 -1.452442 4.982553 
1 1 1    2   20   34 o   67.974   3.9709   49.873   4.2361   43.426   9.2985   51.561   4.7586   64.480   7.2103   71.468   3.3291 -6.987862 7.941789 
1 1 1    2   20   35 o   42.809   5.5495   21.279   3.1685   17.390   8.3515   21.933   3.4245   39.073   10.472   46.545   3.6788 -7.471558 11.09909 
1 1 1    2   20   36 o   87.908   3.9548   78.201   6.1351   83.365   12.049   76.394   7.1284   89.182   6.7554   86.633   4.1141 2.548424 7.909566 
1 1 1    2   20   37 f   52.622   4.6755   27.902   3.4893   31.071   9.1932   27.369   3.7715   53.349   8.6161   51.894   3.6339 1.454826 9.351008 
1 1 1    2   20   38 o   74.453   3.1871   57.196   4.7299   53.795   6.8269   60.335   6.5594   72.215   4.7268   76.691   4.2765 -4.476501 6.374222 
1 1 1    2   20   39 o   32.621   4.9479   11.874   3.1351   10.733   4.5134   12.938   4.3581   30.896   7.3922   34.346   6.5790 -3.450373 9.895831 
1 1 1    2   20   40 o   40.021   4.3485   17.069   3.3611   20.968   5.0027   13.861   4.5379   44.600   5.6084   35.442   6.6471 9.157696 8.696974 
1 1 1    2   20   41 o   55.701   3.6890   32.386   4.0711   39.232   6.1020   26.894   5.4653   61.067   4.9962   50.336   5.4288 10.73049 7.377921 
1 1 1    2   20   42 o   29.654   5.8494   10.514   3.5914   10.426   4.8615   10.619   5.3287   29.637   8.0107   29.671   8.5259 -0.3399658E-01 11.69877 
1 1 1    2   20   43 o   22.496   5.4675   5.7178   2.9931   4.8667   4.2651   6.5437   4.2015   21.302   7.7368   23.689   7.7276 -2.387291 10.93496 
1 1 1    2   20   44 o   21.184   5.4232   4.5263   3.1100   1.8938   4.3847   7.1915   4.4118   17.799   7.4184   24.569   7.9127 -6.770350 10.84637 
1 1 1    2   20   45 o   22.728   5.7514   6.0875   3.3216   5.6235   4.7958   6.5153   4.6049   22.167   8.1875   23.288   8.0795 -1.121174 11.50276 
1 1 1    2   20   46 o   20.818   6.5466   2.8041   4.3169   3.0637   4.6523   1.1961   11.578   18.897   7.7329   22.740   10.566 -3.842995 13.09325 
1 1 1    2   20   47 o   22.101   5.5843   5.8504   3.1958   7.6591   4.5095   4.0255   4.5296   24.490   8.0058   19.713   7.7875 4.777477 11.16866 
1 1 1    2   20   48 o   35.528   5.4655   15.988   3.7525   13.272   4.9110   19.799   5.8169   31.802   7.7755   39.254   7.6831 -7.452486 10.93109 
1 1 1    2   20   49 o   18.575   4.6924   0.7761   2.8624  -5.6557   3.7885   9.3310   4.3693   10.773   5.2685   26.377   7.7663 -15.60413 9.384702 
1 1 1    2   20   50 o   16.192   4.9508   1.4263   3.0400  -0.7103   4.4626   3.2762   4.1524   14.596   6.6935   17.787   7.2966 -3.190751 9.901670 
1 1 1    2   20   51 o   11.725   3.9936  -3.7528   2.7800  -4.4490   3.9901  -3.0960   3.8754   11.462   5.5584   11.989   5.7359 -0.5272026 7.987271 
1 1 1    2   21    0 o  260.597   2.7587  680.061   20.324  680.061   20.324  680.061   20.324  260.597   3.9014  260.597   3.9014 -0.000000 0.000000 
1 1 1    2   21    1 o  137.238   2.3279  189.855   6.3019  179.902   9.6046  197.380   8.3509  134.044   3.5826  140.432   2.9733 -6.387802 4.655706 
1 1 1    2   21    2 o  133.933   2.5998  179.057   6.5711  181.307   11.396  177.936   8.0428  134.533   4.2355  133.333   3.0161 1.199173 5.199585 
1 1 1    2   21    3 f   54.578   3.0869   31.016   3.1516   26.287   5.2861   33.624   3.9255   51.203   5.1618   57.954   3.3868 -6.750179 6.173720 
1 1 1    2   21    4 o  134.346   3.2810  175.656   7.1865  189.990   15.961  172.012   8.0484  137.602   5.7998  131.091   3.0698 6.511673 6.562095 
1 1 1    2   21    5 o   33.054   5.5269   11.784   3.5473   8.8931   6.1293   13.240   4.3498   29.789   9.2914   36.320   5.9881 -6.531124 11.05385 
1 1 1    2   21    6 o  201.302   3.0953  404.048   12.251  416.670   19.308  395.543   15.849  203.886   4.7350  198.717   3.9879 5.168747 6.190654 
1 1 1    2   21    7 o   75.974   2.6643   57.487   4.0016   59.856   6.1996   55.794   5.2391   77.301   4.0100   74.647   3.5093 2.654121 5.328689 
1 1 1    2   21    8 o  234.374   3.3536  551.284   15.419  554.084   19.976  547.158   24.250  235.166   4.2473  233.581   5.1910 1.584198 6.707122 
1 1 1    2   21    9 o  300.350   3.9522  909.541   23.191  926.623   29.920  883.833   36.705  304.012   4.9209  296.688   6.1857 7.324402 7.904318 
1 1 1    2   21   10 o   76.995   2.9659   59.016   4.5515   53.121   6.1763   66.023   6.7332   72.813   4.2412   81.178   4.1472 -8.365211 5.931886 
1 1 1    2   21   11 o   71.217   2.3268   50.692   3.3082   46.562   4.5827   55.187   4.7806   68.192   3.3601   74.243   3.2195 -6.051628 4.653594 
1 1 1    2   21   12 o  243.796   2.8486  594.386   13.767  604.181   20.984  586.983   18.242  245.525   4.2732  242.066   3.7681 3.459305 5.697226 
1 1 1    2   21   13 o  125.803   2.3467  158.540   5.9026  161.754   8.3094  155.267   8.3863  127.093   3.2690  124.513   3.3676 2.579788 4.693342 
1 1 1    2   21   14 o  139.647   2.4027  195.419   6.7038  206.273   9.5033  184.667   9.4582  143.514   3.3109  135.780   3.4829 7.734650 4.805497 
1 1 1    2   21   15 o  363.984   4.0905  1331.04   29.773  1356.52   42.100  1305.55   42.111  367.485   5.7282  360.484   5.8409 7.000977 8.180987 
1 1 1    2   21   16 o  324.847   3.7005  1059.17   24.042  1059.70   33.974  1058.63   34.027  324.931   5.2279  324.763   5.2388 0.1669922 7.401089 
1 1 1    2   21   17 o  237.742   3.4572  566.602   16.123  569.454   25.439  564.687   20.845  238.167   5.3406  237.318   4.3917 0.8492126 6.914378 
1 1 1    2   21   18 o   70.733   3.1743   50.503   4.0419   50.931   4.7818   49.431   7.5644   71.307   3.3530   70.159   5.3909 1.148384 6.348575 
1 1 1    2   21   19 o  204.858   2.8296  420.704   11.593  416.852   16.338  424.611   16.454  203.913   4.0060  205.803   3.9974 -1.889984 5.659290 
1 1 1    2   21   20 o  166.976   2.8525  278.960   9.3493  276.493   12.087  282.633   14.751  166.100   3.6385  167.851   4.3940 -1.750793 5.704926 
1 1 1    2   21   21 o  205.798   2.7717  424.717   11.406  432.121   16.110  417.276   16.152  207.602   3.8801  203.994   3.9589 3.608002 5.543305 
1 1 1    2   21   22 o  100.618   2.4032  101.611   4.8278  107.405   6.7853   95.671   6.8707  103.535   3.2768   97.702   3.5161 5.833374 4.806319 
1 1 1    2   21   23 o   72.835   2.4213   53.194   3.5247   53.608   4.9070   52.753   5.0662   73.131   3.3549   72.538   3.4921 0.5929947 4.842541 
1 1 1    2   21   24 o  133.613   2.4387  178.987   6.5125  169.978   9.1148  188.382   9.3084  130.174   3.5010  137.053   3.3959 -6.878845 4.877434 
1 1 1    2   21   25 o   97.042   2.6767   94.035   5.0369   92.523   6.3610   96.579   8.2475   96.046   3.3114   98.039   4.2062 -1.993301 5.353312 
1 1 1    2   21   26 o  158.695   3.8497  258.426   11.327  266.022   13.777  242.576   19.900  162.644   4.2352  154.745   6.4300 7.898254 7.699450 
1 1 1    2   21   27 o  110.161   3.4804  121.393   7.1318  119.554   8.5976  125.449   12.769  109.017   3.9433  111.305   5.7362 -2.288620 6.960842 
1 1 1    2   21   28 o   75.798   2.8924   57.530   4.3528   55.182   5.7685   60.635   6.6335   74.039   3.8956   77.558   4.2765 -3.519402 5.784788 
1 1 1    2   21   29 o   23.599   4.5793   6.2981   2.2154   7.4268   2.6222   3.4838   4.1408   26.640   5.1036   20.558   7.6048 6.082876 9.158612 
1 1 1    2   21   30 o   87.250   2.5160   76.362   4.3459   79.005   6.6850   74.428   5.7193   88.510   3.7764   85.990   3.3256 2.520393 5.031982 
1 1 1    2   21   31 o   40.174   3.0278   16.377   2.3968   16.536   3.1415   16.156   3.7077   40.452   3.8829   39.895   4.6469 0.5577011 6.055605 
1 1 1    2   21   32 o   85.572   2.3198   73.811   3.9677   77.156   5.6351   70.522   5.5875   87.507   3.2198   83.636   3.3403 3.870758 4.639516 
1 1 1    2   21   33 o  127.827   2.7020  165.549   6.7751  164.680   10.657  166.139   8.7771  127.391   4.1829  128.263   3.4215 -0.8718033 5.404021 
1 1 1    2   21   34 o   44.500   4.2328   18.041   2.9492   24.568   7.2311   16.738   3.2301   48.373   7.4742   40.627   3.9754 7.746689 8.465672 
1 1 1    2   21   35 o  103.935   3.9969  111.469   7.4177  111.391   14.076  111.499   8.7281  103.179   6.8210  104.691   4.1685 -1.512550 7.993846 
1 1 1    2   21   36 o  124.986   3.5452  150.195   7.3542  181.154   16.253  142.224   8.2467  131.582   6.1761  118.390   3.4829 13.19267 7.090481 
1 1 1    2   21   37 o   50.292   3.2669   25.657   3.0468   27.027   5.4989   25.050   3.6600   50.991   5.3920   49.593   3.6901 1.397793 6.533785 
1 1 1    2   21   38 o   28.421   5.2162   9.0624   3.0128   7.6722   4.3238   10.374   4.2004   26.253   7.7244   30.589   7.0120 -4.335985 10.43242 
1 1 1    2   21   39 f   36.091   7.7059   16.229   6.0948   13.787   8.8000   18.481   8.4494   33.470   11.184   38.712   10.604 -5.242290 15.41188 
1 1 1    2   21   40 o   22.034   5.3085   5.0196   2.9050   7.1727   4.1357   2.9228   4.0813   25.100   7.5932   18.968   7.4205 6.132524 10.61701 
1 1 1    2   21   41 o   57.557   4.1703   36.281   4.6437   38.525   6.0019   32.934   7.3298   60.417   4.9671   54.697   6.7003 5.719898 8.340634 
1 1 1    2   21   42 o   13.792   4.4290  -1.5324   2.6646  -1.8861   3.6699  -1.1379   3.8753   13.294   6.0853   14.290   6.4368 -0.9959431 8.857974 
1 1 1    2   21   43 o   35.732   5.1939   14.850   3.5713   13.822   4.7893   16.138   5.3598   34.413   7.1922   37.050   7.4952 -2.636944 10.38776 
1 1 1    2   21   44 o   65.507   4.1503   47.561   5.3360   45.734   8.2482   48.875   6.9976   63.765   6.4676   67.248   5.2028 -3.482830 8.300582 
1 1 1    2   21   45 o   15.840   4.9527  -0.1050   3.1292  -1.4707   4.3458   1.3656   4.5096   14.555   6.6457   17.125   7.3452 -2.569811 9.905385 
1 1 1    2   21   46 o   39.040   5.4050   19.990   4.1121   28.250   5.6032   10.349   6.0537   50.470   5.5510   27.610   9.2758 22.86003 10.80993 
1 1 1    2   21   47 o   23.795   5.8738   7.5073   3.4601   6.5563   5.2437   8.2407   4.6050   22.619   8.5197   24.972   8.0883 -2.353275 11.74763 
1 1 1    2   21   48 o   17.646   5.3529   2.1081   3.3378   2.8105   5.2164   1.6211   4.3434   18.603   7.9368   16.689   7.1847 1.914703 10.70573 
1 1 1    2   21   49 o   18.002   5.2804   3.1765   3.1629   4.8231   4.5240   1.6022   4.4238   19.664   7.7782   16.340   7.1435 3.324598 10.56076 
1 1 1    2   21   50 o   18.896   6.2003   1.8453   5.2331   2.2668   6.1186   0.6968   10.099   18.184   8.1432   19.609   9.3521 -1.424540 12.40057 
1 1 1    2   22    0 o  151.218   3.1287  229.489   13.356  229.489   13.356  229.489   13.356  151.218   4.4246  151.218   4.4246 -0.000000 0.000000 
1 1 1    2   22    1 o  148.202   2.8931  221.805   8.3372  212.159   13.311  228.033   10.695  145.496   4.5743  150.908   3.5435 -5.411377 5.786237 
1 1 1    2   22    2 o   74.852   3.1102   55.728   4.6378   49.880   6.2731   62.777   6.8875   70.552   4.4457   79.153   4.3508 -8.600227 6.220401 
1 1 1    2   22    3 o  318.332   4.4814  1018.09   28.515  1056.91   40.292  979.141   40.359  324.441   6.2095  312.224   6.4632 12.21793 8.962746 
1 1 1    2   22    4 o  166.217   3.1763  276.877   10.559  280.758   14.947  273.011   14.917  167.382   4.4650  165.052   4.5189 2.329712 6.352684 
1 1 1    2   22    5 o  136.723   3.3998  186.696   8.1910  185.923   9.5360  188.871   15.996  136.265   3.4991  137.182   5.8303 -0.9173126 6.799694 
1 1 1    2   22    6 o  146.458   2.5017  214.799   7.3263  220.921   10.389  208.745   10.333  148.536   3.4972  144.380   3.5783 4.155823 5.003486 
1 1 1    2   22    7 f  218.962   2.8924  480.349   12.664  491.526   17.943  469.254   17.877  221.504   4.0502  216.419   4.1302 5.084442 5.784705 
1 1 1    2   22    8 o   24.338   4.4028   6.1771   2.1540   6.4385   3.0584   5.9199   3.0342   24.830   6.1764   23.846   6.2761 0.9840527 8.805538 
1 1 1    2   22    9 o   95.156   2.9310   90.784   5.5746   87.690   7.9172   93.827   7.8506   93.543   4.2319   96.769   4.0563 -3.226524 5.861968 
1 1 1    2   22   10 o   97.107   2.6776   94.521   5.1122   94.177   7.9916   94.760   6.6511   96.941   4.1219   97.273   3.4188 -0.3319931 5.355196 
1 1 1    2   22   11 o  135.300   2.2840  184.016   6.1203  177.977   9.2428  188.732   8.1674  133.301   3.4669  137.299   2.9743 -3.997803 4.567921 
1 1 1    2   22   12 o   76.141   2.2248   57.990   3.3839   59.292   4.9286   56.828   4.6542   76.947   3.2026   75.335   3.0890 1.612038 4.449533 
1 1 1    2   22   13 o  255.938   3.1332  656.854   16.036  642.008   22.650  671.774   22.706  253.032   4.4756  258.845   4.3860 -5.813477 6.266465 
1 1 1    2   22   14 o   56.754   2.5273   32.277   2.8672   31.890   4.1083   32.645   4.0033   56.421   3.6408   57.088   3.5062 -0.6673126 5.054595 
1 1 1    2   22   15 o  107.258   2.3774  115.204   5.0988  114.451   7.1288  115.993   7.2957  106.901   3.3343  107.616   3.3897 -0.7151108 4.754727 
1 1 1    2   22   16 o  197.557   2.7631  391.179   10.916  396.551   15.399  385.754   15.476  198.925   3.8706  196.190   3.9442 2.734833 5.526195 
1 1 1    2   22   17 f   99.891   2.3717  100.076   4.7297  102.401   6.5431   97.532   6.8446  101.113   3.2355   98.668   3.4685 2.444710 4.743308 
1 1 1    2   22   18 o  186.697   2.6825  349.405   10.015  353.729   14.115  345.021   14.213  187.865   3.7566  185.530   3.8303 2.335052 5.364952 
1 1 1    2   22   19 o   62.110   2.5611   38.674   3.1745   38.864   4.3540   38.459   4.6383   62.277   3.4956   61.943   3.7440 0.3342972 5.122229 
1 1 1    2   22   20 o  115.045   2.7587  132.072   6.1575  130.128   7.7842  135.321   10.065  113.956   3.4154  116.134   4.3333 -2.178352 5.517468 
1 1 1    2   22   21 o  137.431   2.8670  191.095   7.6241  196.278   9.7044  182.736   12.323  139.943   3.4673  134.919   4.5668 5.024353 5.733916 
1 1 1    2   22   22 o   84.419   2.8051   71.478   4.5200   71.399   5.6089   71.624   7.6339   84.396   3.3230   84.442   4.5202 -0.4589081E-01 5.610212 
1 1 1    2   22   23 o  114.178   2.7659  132.471   6.1070  137.584   7.7926  124.332   9.8319  117.130   3.3265  111.226   4.4198 5.904160 5.531712 
1 1 1    2   22   24 o   76.482   3.6105   60.847   4.5952   62.517   5.2523   55.400   9.4875   78.948   3.3264   74.016   6.4091 4.932594 7.220928 
1 1 1    2   22   25 o   22.988   4.9372   5.9049   2.3133   6.8682   2.5356   1.1210   5.6504   25.658   5.1224   20.318   8.4419 5.340015 9.874414 
1 1 1    2   22   26 o   98.523   3.5798  100.035   6.4609  103.290   7.7910   92.867   11.561  101.345   3.8438   95.701   6.0403 5.644470 7.159601 
1 1 1    2   22   27 o   78.922   2.9218   62.749   4.5758   62.722   6.1015   62.782   6.9173   78.940   3.8646   78.905   4.3833 0.3565979E-01 5.843689 
1 1 1    2   22   28 o   25.111   3.6225   6.5273   1.8446   11.031   2.7220   2.7030   2.5084   33.065   4.1161   17.158   5.9621 15.90714 7.244947 
1 1 1    2   22   29 o   34.194   3.1276   11.842   2.1351   12.122   2.9549   11.535   3.0884   34.632   4.2662   33.756   4.5746 0.8759918 6.255199 
1 1 1    2   22   30 o  120.920   2.3788  147.343   5.7498  140.941   8.0841  153.897   8.1797  118.247   3.4183  123.593   3.3091 -5.346207 4.757661 
1 1 1    2   22   31 o   57.064   2.9292   33.240   3.3072   27.965   4.7093   38.373   4.6456   52.500   4.4850   61.629   3.7691 -9.128597 5.858428 
1 1 1    2   22   32 o  103.730   2.6503  109.902   5.3684  103.650   8.4299  114.168   6.9628  101.083   4.1698  106.378   3.2726 -5.295731 5.300688 
1 1 1    2   22   33 o   36.862   5.1017   13.739   2.8634   15.680   6.8873   13.333   3.1484   37.510   9.2310   36.215   4.3469 1.294949 10.20330 
1 1 1    2   22   34 o   38.903   3.1554   15.286   2.4427   16.855   3.6880   14.060   3.2604   40.653   4.5360   37.153   4.3878 3.500492 6.310886 
1 1 1    2   22   35 o   35.197   3.7165   12.788   2.6155   13.198   3.7254   12.390   3.6729   35.762   5.2085   34.632   5.3028 1.130611 7.432911 
1 1 1    2   22   36 o   26.579   4.4692   6.3258   2.2185   12.086   4.2436   4.1593   2.6024   33.338   6.5992   19.820   6.0288 13.51773 8.938474 
1 1 1    2   22   37 o   25.007   5.3993   6.8889   3.0059   5.2677   4.3955   8.3132   4.1199   22.701   7.8919   27.314   7.3707 -4.613113 10.79860 
1 1 1    2   22   38 o   24.180   6.2958   5.7996   3.5444   5.0932   7.8545   5.9803   3.9718   24.983   10.110   23.378   7.5057 1.605270 12.59156 
1 1 1    2   22   39 o   22.460   4.8519   5.7165   2.4008   4.0347   4.0768   6.6095   2.9706   20.492   7.5521   24.429   6.0935 -3.937796 9.703868 
1 1 1    2   22   40 o   28.912   5.7829   9.8884   3.4771   9.9474   4.6244   9.8116   5.2741   29.145   7.7838   28.679   8.5546 0.4664536 11.56579 
1 1 1    2   22   41 o   26.252   6.9562   7.2865   4.5660   9.9592   8.5497   6.2200   5.4006   28.663   10.855   23.840   8.7013 4.822979 13.91230 
1 1 1    2   22   42 o   51.018   4.8700   29.409   4.9460   31.659   6.9067   27.042   7.0862   53.363   6.4714   48.674   7.2793 4.689064 9.740011 
1 1 1    2   22   43 o   41.166   5.3974   20.007   4.2413   19.442   6.6838   20.387   5.4877   39.590   8.6784   42.742   6.4196 -3.151749 10.79475 
1 1 1    2   22   44 o   17.462   5.3335   1.1744   3.4325  -0.0001   5.1650   2.1035   4.5937   16.913   7.5302   18.012   7.5551 -1.098625 10.66693 
1 1 1    2   22   45 o   25.361   5.7625   8.2481   3.4605   5.6012   5.1530   10.422   4.6703   22.001   8.3996   28.720   7.8914 -6.719263 11.52505 
1 1 1    2   22   46 o   49.021   4.4246   27.626   4.3354   28.900   6.2102   26.415   6.0550   50.195   6.1861   47.846   6.3276 2.348446 8.849114 
1 1 1    2   22   47 o   16.542   5.1165   1.0367   3.2320  -0.4543   4.3823   2.8149   4.7859   14.925   6.7754   18.160   7.6687 -3.234667 10.23299 
1 1 1    2   22   48 o   22.949   5.7627   7.1223   3.5470   3.8299   5.2218   9.9428   4.8332   19.234   8.0608   26.664   8.2376 -7.429922 11.52540 
1 1 1    2   22   49 o   24.941   5.7679   8.8687   3.5001   5.7243   4.9970   11.897   4.9042   20.799   8.1912   29.084   8.1227 -8.285273 11.53576 
1 1 1    2   22   50 o   17.968   5.4494   2.7381   3.6827  -0.7881   5.1975   6.2931   5.2187   15.110   7.0432   20.826   8.3173 -5.716031 10.89883 
1 1 1    2   23    0 o  173.070   2.6380  300.182   12.900  300.182   12.900  300.182   12.900  173.070   3.7307  173.070   3.7307 -0.000000 0.000000 
1 1 1    2   23    1 o   42.856   4.4149   17.566   3.5492   16.078   4.2523   20.981   6.4444   40.034   5.3108   45.678   7.0541 -5.643787 8.829737 
1 1 1    2   23    2 o  166.872   3.7437  281.091   10.807  282.853   12.493  275.852   21.539  168.051   3.7170  165.693   6.4996 2.358231 7.487400 
1 1 1    2   23    3 o  236.451   4.6840  574.743   20.697  600.414   25.448  524.593   35.569  244.655   5.2008  228.248   7.7918 16.40704 9.368083 
1 1 1    2   23    4 o  339.144   5.3665  1145.42   31.617  1132.87   36.480  1183.31   63.383  336.004   5.4285  342.283   9.2589 -6.279510 10.73296 
1 1 1    2   23    5 o  229.220   3.6729  527.123   16.838  528.743   23.773  525.492   23.852  229.576   5.1776  228.864   5.2110 0.7115021 7.345844 
1 1 1    2   23    6 o  267.314   3.6522  718.750   19.101  725.912   24.651  707.989   30.217  269.079   4.5805  265.550   5.6896 3.529083 7.304314 
1 1 1    2   23    7 o  335.117   3.7963  1127.18   25.444  1127.63   35.923  1126.72   36.043  335.186   5.3586  335.047   5.3788 0.1395874 7.592530 
1 1 1    2   23    8 o   93.949   2.7130   88.274   5.0048   87.589   6.4764   89.290   7.8856   93.514   3.4628   94.384   4.1774 -0.8699112 5.425995 
1 1 1    2   23    9 o   37.753   4.2210   14.969   3.0148   11.448   4.4201   18.031   4.1225   33.112   6.9013   42.395   4.8620 -9.283100 8.442031 
1 1 1    2   23   10 o  241.014   3.0683  582.318   14.787  566.404   20.800  598.579   21.025  237.680   4.3757  244.348   4.3024 -6.668060 6.136531 
1 1 1    2   23   11 o   51.420   2.9079   26.292   2.9714   24.771   3.9439   28.290   4.5191   49.717   3.9663   53.122   4.2535 -3.405010 5.815801 
1 1 1    2   23   12 o  102.099   2.4019  103.430   4.8817   93.364   6.5438  116.062   7.3305   96.550   3.3888  107.648   3.4049 -11.09730 4.803849 
1 1 1    2   23   13 o  137.851   2.7436  188.308   7.4082  180.522   9.4705  200.584   11.891  134.245   3.5273  141.458   4.2032 -7.212799 5.487144 
1 1 1    2   23   14 o   53.570   3.2584   29.219   3.2772   30.105   4.0299   27.489   5.6312   54.816   3.6758   52.323   5.3812 2.492706 6.516806 
1 1 1    2   23   15 o   39.288   4.0459   15.960   2.8863   16.389   3.5312   15.097   5.0102   40.425   4.3675   38.150   6.8119 2.275368 8.091772 
1 1 1    2   23   16 o   42.764   3.9474   17.760   3.2366   16.358   3.9756   20.516   5.5735   40.368   4.9241   45.159   6.1709 -4.790524 7.894800 
1 1 1    2   23   17 o  284.814   3.8059  811.267   21.242  796.625   27.311  833.685   33.795  281.703   4.8476  287.924   5.8687 -6.221130 7.611843 
1 1 1    2   23   18 o  134.047   2.7808  178.503   7.2774  172.827   9.2624  187.660   11.764  131.323   3.5266  136.771   4.3007 -5.448105 5.561696 
1 1 1    2   23   19 o  114.033   2.7669  128.159   6.1246  121.640   7.6915  139.456   10.125  110.170   3.4908  117.896   4.2939 -7.726692 5.533798 
1 1 1    2   23   20 o  219.817   3.3096  485.654   14.192  487.139   18.183  483.340   22.699  220.350   4.1260  219.283   5.1758 1.066910 6.619154 
1 1 1    2   23   21 o   38.848   5.6142   17.885   3.2566   19.147   3.5844   11.917   7.7956   43.671   4.1038   34.025   10.452 9.645798 11.22843 
1 1 1    2   23   22 o  181.669   3.0682  329.449   10.902  321.432   13.947  342.044   17.481  178.932   3.8974  184.405   4.7399 -5.473755 6.136487 
1 1 1    2   23   23 o  110.219   3.4981  126.438   6.5763  130.530   7.6070  114.329   13.084  114.073   3.3343  106.365   6.1506 7.708099 6.996259 
1 1 1    2   23   24 o   61.900   3.5335   34.265   3.7766   30.567   4.2660   47.666   8.1208   55.153   3.8675   68.648   5.9148 -13.49583 7.066982 
1 1 1    2   23   25 o  112.291   2.5992  126.625   5.7690  127.594   8.8773  125.917   7.5904  112.619   3.9413  111.964   3.3897 0.6555481 5.198400 
1 1 1    2   23   26 o   22.205   4.2141   5.1809   1.9106   5.1296   2.7290   5.2302   2.6759   22.109   6.0134   22.300   5.9053 -0.1911716 8.428164 
1 1 1    2   23   27 o  123.703   2.6220  153.646   6.4006  157.140   9.9421  151.173   8.3646  124.832   3.9822  122.575   3.4120 2.257240 5.244037 
1 1 1    2   23   28 o   35.218   3.4129   12.781   2.3623   10.929   3.5027   14.327   3.1995   32.784   5.3421   37.651   4.2489 -4.866974 6.825767 
1 1 1    2   23   29 o   74.550   2.6692   57.057   3.8792   51.303   6.0265   61.127   5.0690   71.195   4.2324   77.904   3.2533 -6.709412 5.338314 
1 1 1    2   23   30 o   37.770   3.1897   14.552   2.3947   13.598   3.5114   15.381   3.2742   36.570   4.8009   38.971   4.2009 -2.400166 6.379385 
1 1 1    2   23   31 o   54.710   2.8204   29.776   3.0542   34.239   4.7557   26.644   3.9844   58.118   4.0914   51.302   3.8833 6.815338 5.640880 
1 1 1    2   23   32 o   98.234   2.7896   97.878   5.4750   95.996   7.8777   99.636   7.6146   97.285   4.0488   99.183   3.8387 -1.897728 5.579253 
1 1 1    2   23   33 o   20.247   5.5270   2.8024   2.4975   4.1441   6.2161   2.5441   2.7273   23.432   9.1597   17.061   6.1878 6.371220 11.05393 
1 1 1    2   23   34 o   19.378   4.5315   3.7383   1.9793   3.6081   2.4609   3.9768   3.3309   18.682   5.8990   20.074   6.8804 -1.391359 9.063012 
1 1 1    2   23   35 o   72.397   2.4100   53.305   3.4803   49.618   4.9686   56.857   4.8765   69.887   3.5547   74.906   3.2551 -5.018997 4.819935 
1 1 1    2   23   36 f   22.672   4.7986   5.3867   2.1833   5.1845   2.5750   5.9037   4.1178   21.861   5.7947   23.483   7.6502 -1.621870 9.597130 
1 1 1    2   23   37 o   33.208   4.2807   11.258   2.5921   13.591   4.7246   10.254   3.1004   35.006   6.9957   31.410   4.9353 3.596087 8.561399 
1 1 1    2   23   38 o   43.617   5.8055   21.258   3.7384   21.921   9.0097   21.121   4.1088   42.081   10.682   45.153   4.5498 -3.072746 11.61099 
1 1 1    2   23   39 o   13.751   4.2765  -0.1509   2.1729  -3.3806   4.3563   0.9188   2.5070   13.683   6.4040   13.820   5.6695 -0.1375380 8.553072 
1 1 1    2   23   40 o   56.222   3.9535   33.887   4.4150   29.191   6.1621   38.840   6.3287   51.984   5.9269   60.460   5.2338 -8.476059 7.906986 
1 1 1    2   23   41 o   42.165   5.1484   20.356   4.2307   20.701   6.2684   20.068   5.7336   41.957   7.7622   42.373   6.7656 -0.4157372 10.29690 
1 1 1    2   23   42 o   26.324   5.7328   8.3864   3.3072   8.3160   4.5181   8.4676   4.8541   26.267   7.9345   26.381   8.2766 -0.1133442 11.46556 
1 1 1    2   23   43 o   23.608   5.7026   6.6959   3.2889   8.0610   4.5234   5.1649   4.7905   25.570   7.9832   21.647   8.1453 3.923010 11.40516 
1 1 1    2   23   44 o   51.407   4.1926   29.642   4.2773   25.443   5.9648   34.087   6.1368   47.290   6.3066   55.523   5.5263 -8.232998 8.385271 
1 1 1    2   23   45 o   40.229   5.1937   19.866   4.0014   24.322   5.5555   15.062   5.7681   46.406   5.9857   34.052   8.4894 12.35426 10.38745 
1 1 1    2   23   46 o   16.597   5.1019   1.3257   3.1565   1.0271   4.5341   1.6065   4.3971   16.423   7.2055   16.772   7.2248 -0.3487282 10.20378 
1 1 1    2   23   47 o   22.650   5.0810   4.3155   3.3188   13.238   5.0133  -2.6448   4.4280   31.729   7.9171   13.571   6.3706 18.15809 10.16195 
1 1 1    2   23   48 o   23.147   5.8761   7.7204   3.4705   7.5651   4.8987   7.8768   4.9173   22.955   8.2960   23.340   8.3240 -0.3852863 11.75211 
1 1 1    2   23   49 o   15.346   4.8693  -0.6485   3.3466  -5.2265   4.8775   3.4237   4.6002   12.612   6.1254   18.080   7.5710 -5.467850 9.738626 
1 1 1    2   24    0 o  176.112   3.3159  311.260   16.491  311.260   16.491  311.260   16.491  176.112   4.6894  176.112   4.6894 -0.000000 0.000000 
1 1 1    2   24    1 o   91.455   3.6418   90.087   5.6460   72.147   10.953   96.580   6.5889   84.707   6.4650   98.202   3.3548 -13.49530 7.283572 
1 1 1    2   24    2 o  213.627   4.1004  457.163   15.138  460.851   30.414  455.948   17.453  213.961   7.1073  213.293   4.0913 0.6672211 8.200774 
1 1 1    2   24    3 o  232.685   4.2256  538.636   17.143  555.015   34.168  533.126   19.817  234.758   7.2774  230.611   4.2967 4.147354 8.451139 
1 1 1    2   24    4 o  102.903   3.4465  104.544   5.5684  108.974   12.887  103.526   6.1746  104.121   6.1883  101.685   3.0361 2.436966 6.893025 
1 1 1    2   24    5 o  148.866   2.3728  220.863   6.9894  229.198   10.782  214.823   9.1791  151.262   3.5641  146.470   3.1334 4.791473 4.745687 
1 1 1    2   24    6 o  166.485   2.4668  277.374   8.1160  279.327   12.499  275.950   10.672  166.970   3.7428  166.000   3.2144 0.9705963 4.933693 
1 1 1    2   24    7 o   94.800   2.5355   90.025   4.8058   89.899   6.7110   90.158   6.8852   94.734   3.5420   94.866   3.6289 -0.1321716 5.070997 
1 1 1    2   24    8 o  190.745   3.3787  365.048   12.883  379.691   18.261  350.539   18.177  194.565   4.6929  186.926   4.8622 7.639008 6.757476 
1 1 1    2   24    9 f  125.514   2.4492  157.643   6.1423  148.211   8.5554  167.676   8.8239  121.640   3.5167  129.388   3.4098 -7.748100 4.898369 
1 1 1    2   24   10 o  216.507   2.8856  469.830   12.494  471.519   17.579  468.106   17.762  216.904   4.0522  216.111   4.1094 0.7933655 5.771242 
1 1 1    2   24   11 o  296.471   3.4774  881.923   20.618  888.974   29.077  874.793   29.240  297.670   4.8841  295.273   4.9513 2.397186 6.954826 
1 1 1    2   24   12 o   55.499   3.0130   30.996   3.3232   32.051   4.5005   29.732   4.9278   56.550   3.9792   54.447   4.5253 2.102386 6.026002 
1 1 1    2   24   13 o  293.112   3.9127  867.473   22.393  884.124   28.864  842.299   35.490  296.816   4.8622  289.408   6.1315 7.407928 7.825379 
1 1 1    2   24   14 o  181.824   3.1222  337.161   10.971  355.498   14.053  308.538   17.557  188.340   3.7306  175.307   5.0074 13.03355 6.244331 
1 1 1    2   24   15 o   67.823   2.9866   45.522   3.9511   43.511   5.0088   48.835   6.4288   65.885   3.8012   69.762   4.6077 -3.876694 5.973241 
1 1 1    2   24   16 o  202.530   3.1925  411.634   12.624  411.729   16.189  411.486   20.166  202.636   3.9946  202.424   4.9812 0.2120514 6.385013 
1 1 1    2   24   17 o  160.688   2.9127  256.281   9.1258  247.365   11.582  270.881   14.821  157.088   3.6864  164.287   4.5106 -7.198944 5.825370 
1 1 1    2   24   18 o  138.695   2.8507  191.975   7.7008  188.779   9.7934  197.152   12.465  137.236   3.5681  140.155   4.4468 -2.919464 5.701316 
1 1 1    2   24   19 o   94.722   2.4453   90.122   4.6231   95.425   6.4818   84.632   6.5958   97.573   3.3215   91.871   3.5897 5.701706 4.890672 
1 1 1    2   24   20 o  129.077   2.4584  167.108   6.3454  163.020   8.9440  171.251   9.0039  127.484   3.5079  130.670   3.4453 -3.185783 4.916826 
1 1 1    2   24   21 f   40.125   3.4009   16.322   2.6412   16.710   3.3606   15.696   4.2719   40.786   4.1198   39.464   5.4123 1.321190 6.801877 
1 1 1    2   24   22 o  116.588   2.6574  135.932   6.0987  133.461   7.9172  139.538   9.5640  115.329   3.4324  117.846   4.0578 -2.516891 5.314851 
1 1 1    2   24   23 o  195.924   4.2349  390.350   15.499  383.616   27.177  393.596   18.869  194.231   6.9962  197.618   4.7741 -3.387848 8.469823 
1 1 1    2   24   24 o   25.896   4.6094   6.9386   2.3595   8.0431   3.7000   6.1815   3.0632   27.570   6.7542   24.222   6.2743 3.348232 9.218850 
1 1 1    2   24   25 o  110.081   2.6732  121.217   5.8135  126.635   9.0335  117.387   7.5952  112.120   4.0285  108.043   3.5149 4.077087 5.346367 
1 1 1    2   24   26 o   91.225   2.6507   83.283   4.7796   87.439   7.4195   80.336   6.2489   93.112   3.9842   89.337   3.4974 3.775261 5.301433 
1 1 1    2   24   27 o   24.837   4.1164   6.6231   2.0981   4.1445   3.1125   8.6873   2.8405   20.403   6.6511   29.271   4.8520 -8.867584 8.232832 
1 1 1    2   24   28 o   52.902   3.1559   28.443   3.1758   28.112   5.3788   28.620   3.9349   52.554   5.1175   53.250   3.6947 -0.6964569 6.311874 
1 1 1    2   24   29 o   43.008   3.0384   18.950   2.5727   17.375   3.9013   20.162   3.4222   41.351   4.7173   44.665   3.8309 -3.313694 6.076887 
1 1 1    2   24   30 o  127.818   2.7234  166.111   6.8223  161.327   10.690  169.399   8.8615  126.098   4.2388  129.539   3.4204 -3.441536 5.446712 
1 1 1    2   24   31 o  108.762   2.3922  119.482   5.2031  121.043   7.3391  117.904   7.3775  109.487   3.3516  108.038   3.4143 1.449112 4.784449 
1 1 1    2   24   32 o   44.588   3.6890   20.778   3.1532   18.885   5.1190   21.935   4.0027   42.744   5.9880   46.432   4.3103 -3.687840 7.378010 
1 1 1    2   24   33 o   52.250   2.6358   27.846   2.7403   30.464   3.8289   25.098   3.9234   54.827   3.4918   49.673   3.9492 5.154560 5.271547 
1 1 1    2   24   34 o   22.345   4.2990   5.3607   1.9479   5.2128   2.5277   5.5768   3.0563   21.983   5.7021   22.707   6.4353 -0.7242298 8.598088 
1 1 1    2   24   35 o   39.140   2.9121   15.637   2.2751   14.372   3.1280   17.058   3.3151   37.452   4.1760   40.828   4.0598 -3.376839 5.824220 
1 1 1    2   24   36 o   20.721   4.1500   5.0540   2.1785   7.6288   2.5734  -1.4581   4.0927   26.719   5.0008   14.723   6.6243 11.99623 8.299951 
1 1 1    2   24   37 o   58.281   3.0709   35.043   3.5725   35.233   5.2227   34.876   4.8974   58.374   4.4734   58.187   4.2083 0.1867180 6.141806 
1 1 1    2   24   38 o   33.377   4.6945   12.600   2.6697   11.716   5.3074   12.899   3.0889   31.516   8.3033   35.238   4.3829 -3.721989 9.389092 
1 1 1    2   24   39 f   34.192   5.3019   15.393   3.0913   9.4447   6.6128   17.057   3.4969   27.932   9.6829   40.453   4.3221 -12.52139 10.60372 
1 1 1    2   24   40 o   23.392   5.8095   5.8412   3.1347   7.0959   5.8659   5.3397   3.7087   24.930   9.0714   21.853   7.2603 3.076876 11.61907 
1 1 1    2   24   41 o   74.004   3.4587   58.141   5.1132   55.938   7.0270   60.620   7.4543   72.561   4.8421   75.446   4.9401 -2.884735 6.917398 
1 1 1    2   24   42 o   34.037   5.6238   14.240   3.7725   15.895   5.2384   12.457   5.4373   36.569   7.4209   31.505   8.4522 5.063757 11.24762 
1 1 1    2   24   43 f   21.523   5.6514   4.9385   3.4481   7.8069   4.7660   1.7881   4.9948   24.939   8.2303   18.106   7.7468 6.833347 11.30274 
1 1 1    2   24   44 f   17.382   5.2950   1.4183   3.3388   1.0724   4.6284   1.7936   4.8210   16.945   7.3572   17.819   7.6171 -0.8741226 10.59003 
1 1 1    2   24   45 o   22.274   5.8428   6.1708   3.4420   6.5009   5.2286   5.9184   4.5725   22.667   8.5135   21.881   8.0045 0.7860680 11.68551 
1 1 1    2   24   46 o   25.401   5.3042   7.9591   3.4514   14.501   4.9211   1.6269   4.8418   33.621   7.5099   17.181   7.4926 16.44068 10.60838 
1 1 1    2   24   47 o   23.377   5.6266   7.5712   3.5293   3.0141   5.3055   11.188   4.7269   18.368   7.9245   28.386   7.9897 -10.01799 11.25317 
1 1 1    2   24   48 o   17.275   5.2799   2.1567   3.4008   3.7553   4.6701   0.3521   4.9620   18.609   7.6997   15.942   7.2265 2.667522 10.55972 
1 1 1    2   25    0 o   31.424   6.4121   12.087   4.9380   12.087   4.9380   12.087   4.9380   31.424   9.0681   31.424   9.0681 -0.000000 0.000000 
1 1 1    2   25    1 o  125.428   2.4992  157.623   6.2672  162.507   8.8673  152.748   8.8591  127.373   3.4808  123.483   3.5872 3.889915 4.998407 
1 1 1    2   25    2 o  329.305   5.3326  1095.72   30.384  1086.96   60.651  1098.65   35.107  327.784   9.2516  330.825   5.3060 -3.040466 10.66515 
1 1 1    2   25    3 o  273.047   4.7245  753.410   22.316  743.352   44.511  756.787   25.792  271.407   8.2001  274.686   4.6949 -3.279510 9.448976 
1 1 1    2   25    4 o  142.664   3.5559  204.512   8.0629  203.753   18.157  204.699   8.9989  142.350   6.3776  142.977   3.1470 -0.6268921 7.111787 
1 1 1    2   25    5 o   91.195   3.6223   83.895   5.6998   82.599   11.412   84.326   6.5792   90.641   6.2951   91.749   3.5854 -1.108017 7.244569 
1 1 1    2   25    6 o  109.873   3.3429  118.967   5.9166  124.686   13.254  117.544   6.6120  111.396   5.9489  108.350   3.0512 3.046883 6.685773 
1 1 1    2   25    7 o  125.337   3.5756  152.277   7.7336  168.330   15.919  147.317   8.8479  129.410   6.1506  121.265   3.6482 8.144958 7.151176 
1 1 1    2   25    8 o   56.636   3.2168   32.478   3.3568   31.361   6.0163   32.983   4.0450   55.889   5.3823   57.382   3.5246 -1.492786 6.433672 
1 1 1    2   25    9 o  216.309   3.1080  469.677   12.666  467.685   21.945  470.672   15.510  215.865   5.0831  216.753   3.5779 -0.8879395 6.216045 
1 1 1    2   25   10 o  271.116   3.5279  742.917   18.004  722.229   31.052  753.394   22.098  268.080   5.7915  274.152   4.0303 -6.071533 7.055824 
1 1 1    2   25   11 o  282.503   3.6626  812.450   19.389  769.036   33.492  834.332   23.778  276.535   6.0557  288.471   4.1214 -11.93616 7.325170 
1 1 1    2   25   12 o  100.116   2.7604   98.817   5.3956  107.911   8.7844   93.307   6.8374  103.732   4.2342   96.499   3.5427 7.232864 5.520812 
1 1 1    2   25   13 o  221.537   3.2777  495.290   14.198  478.864   22.386  506.345   18.364  218.360   5.1260  224.714   4.0862 -6.353989 6.555373 
1 1 1    2   25   14 o  266.703   3.6333  713.219   19.010  721.130   30.029  707.928   24.558  267.821   5.6061  265.585   4.6233 2.236145 7.266588 
1 1 1    2   25   15 o  146.246   3.5461  213.188   8.9612  218.118   18.073  211.581   10.319  147.197   6.1392  145.296   3.5510 1.900955 7.092224 
1 1 1    2   25   16 o  110.215   2.7483  121.248   5.9891  125.442   9.2605  118.233   7.8524  111.826   4.1406  108.605   3.6151 3.220291 5.496694 
1 1 1    2   25   17 o   96.587   2.7626   93.488   5.2657   94.108   8.1489   93.044   6.8997   96.838   4.2075   96.336   3.5810 0.5019531 5.525112 
1 1 1    2   25   18 o  198.806   3.1793  397.998   12.393  392.612   19.486  401.657   16.060  197.578   4.9313  200.034   4.0143 -2.455490 6.358639 
1 1 1    2   25   19 o  105.155   2.9322  111.104   6.1640  112.472   8.6229  109.674   8.8146  105.825   4.0741  104.485   4.2181 1.340607 5.864393 
1 1 1    2   25   20 o  170.866   3.8348  294.280   12.484  294.376   21.149  294.228   15.466  170.679   6.1954  171.053   4.5210 -0.3736420 7.669589 
1 1 1    2   25   21 o   79.825   3.3023   63.929   5.1623   65.219   8.2149   63.087   6.6362   80.437   5.1065   79.214   4.1888 1.222748 6.604694 
1 1 1    2   25   22 o   76.257   3.1828   60.560   4.4881   53.142   7.7720   64.271   5.4973   72.518   5.3587   79.996   3.4359 -7.478172 6.365616 
1 1 1    2   25   23 o   31.163   3.9650   10.082   2.3917   12.134   3.4010   8.0745   3.3640   34.664   4.9056   27.661   6.2304 7.003309 7.929900 
1 1 1    2   25   24 o   86.295   2.6200   75.180   4.4408   73.724   6.9336   76.193   5.7825   85.529   4.0533   87.061   3.3210 -1.531189 5.240071 
1 1 1    2   25   25 o   72.703   2.6419   53.210   3.8020   53.636   5.8183   52.893   5.0226   72.918   3.9896   72.488   3.4644 0.4292984 5.283874 
1 1 1    2   25   26 o  146.570   2.7892  216.531   8.0336  218.458   12.614  215.216   10.420  146.993   4.2907  146.146   3.5650 0.8471375 5.578480 
1 1 1    2   25   27 o   49.761   2.7849   24.847   2.7608   27.193   4.1310   22.953   3.7114   51.862   3.9826   47.660   3.8937 4.202492 5.569765 
1 1 1    2   25   28 o  113.824   2.6082  130.244   5.8679  134.653   9.0810  127.083   7.6887  115.393   3.9348  112.254   3.4247 3.138992 5.216457 
1 1 1    2   25   29 o   49.619   2.6725   24.911   2.6509   25.054   3.7013   24.761   3.7986   49.774   3.7181   49.463   3.8399 0.3106232 5.344965 
1 1 1    2   25   30 o   13.574   3.7147   0.6875   1.6095   2.5653   2.1770  -1.5766   2.3905   16.368   5.5625   10.781   4.9250 5.587002 7.429453 
1 1 1    2   25   31 o   32.110   3.2999   10.541   2.1149   11.055   2.9529   9.9988   3.0306   32.941   4.4821   31.279   4.8445 1.661644 6.599863 
1 1 1    2   25   32 o   27.436   4.7779   7.4516   2.5779   11.767   4.3411   5.1010   3.2040   32.934   6.8207   21.939   6.6927 10.99439 9.555832 
1 1 1    2   25   33 o   41.493   3.5102   17.142   2.7580   15.971   3.3473   19.617   4.8672   39.529   4.2341   43.457   5.5999 -3.928600 7.020422 
1 1 1    2   25   34 o   76.300   2.4424   59.198   3.7258   57.315   5.2588   61.095   5.2793   75.064   3.5029   77.536   3.4044 -2.472565 4.884707 
1 1 1    2   25   35 o   53.186   3.8732   27.929   3.4066   26.716   3.8247   32.583   7.4926   51.157   3.7383   55.216   6.7848 -4.059307 7.746473 
1 1 1    2   25   36 o   64.982   2.6910   43.202   3.4610   42.850   4.5710   43.676   5.2985   64.781   3.5280   65.182   4.0643 -0.4014130 5.381982 
1 1 1    2   25   37 o   52.994   2.7440   28.865   2.9049   29.850   4.2344   27.990   3.9925   53.826   3.9335   52.163   3.8270 1.662945 5.487967 
1 1 1    2   25   38 o   17.578   4.3931   3.0854   1.9275   2.8688   2.8665   3.2642   2.6043   17.364   6.3391   17.793   6.0839 -0.4290829 8.786241 
1 1 1    2   25   39 o   41.161   3.9470   17.798   3.0311   19.235   5.4194   17.144   3.6565   41.865   6.4724   40.456   4.5191 1.409344 7.893918 
1 1 1    2   25   40 o   14.456   4.5500  -0.9103   2.2790   1.6874   4.6281  -1.7418   2.6184   17.935   7.5559   10.977   5.0713 6.957341 9.099936 
1 1 1    2   25   41 o   27.786   5.4128   9.4557   3.0613   8.5184   5.1223   9.9765   3.8183   26.261   8.5325   29.311   6.6627 -3.049480 10.82566 
1 1 1    2   25   42 o   40.264   5.0971   19.209   3.9867   21.219   5.5579   17.079   5.7218   43.263   6.4234   37.265   7.9159 5.998089 10.19421 
1 1 1    2   25   43 o   30.945   6.1046   12.605   3.9635   10.725   5.6551   14.420   5.5566   28.343   8.9416   33.548   8.3133 -5.205561 12.20911 
1 1 1    2   25   44 o   39.466   5.4939   19.438   4.1783   19.734   6.0552   19.169   5.7730   39.602   7.9251   39.330   7.6107 0.2712860 10.98776 
1 1 1    2   25   45 o   20.935   5.8941   5.3081   3.7229   4.5793   5.4587   5.9419   5.0905   20.290   8.3518   21.581   8.3191 -1.290745 11.78817 
1 1 1    2   25   46 o   30.977   6.0583   13.566   3.9468   11.304   5.7284   15.610   5.4455   27.805   9.0226   34.150   8.0874 -6.345671 12.11664 
1 1 1    2   25   47 f   22.403   6.7740   7.0339   4.9772   8.3935   10.063   6.5936   5.7267   23.092   10.389   21.714   8.6963 1.378475 13.54806 
1 1 1    2   25   48 o   22.328   5.9789   7.3629   3.7513   9.4523   5.3381   5.3244   5.2727   24.624   8.6837   20.032   8.2207 4.591543 11.95772 
1 1 1    2   26    0 f   74.734   2.8313   56.392   5.9485   56.392   5.9485   56.392   5.9485   74.734   4.0040   74.734   4.0040 -0.000000 0.000000 
1 1 1    2   26    1 f  136.355   2.9011  187.415   7.6728  181.941   12.380  190.828   9.7770  134.689   4.5958  138.021   3.5418 -3.331757 5.802249 
1 1 1    2   26    2 o  153.663   2.6182  236.573   8.0464  238.483   11.385  234.668   11.374  154.283   3.6896  153.042   3.7159 1.241135 5.236493 
1 1 1    2   26    3 o  188.679   2.7672  356.758   10.442  356.585   14.780  356.931   14.754  188.633   3.9178  188.725   3.9089 -0.9216309E-01 5.534309 
1 1 1    2   26    4 o  188.784   2.7621  357.145   10.423  373.172   14.832  341.504   14.652  192.975   3.8429  184.593   3.9687 8.382462 5.524289 
1 1 1    2   26    5 o  129.596   2.3936  168.884   6.1471  163.043   9.2567  173.492   8.2216  127.567   3.6282  131.624   3.1231 -4.056656 4.787220 
1 1 1    2   26    6 f   99.707   2.6484   99.621   5.2812   99.650   7.4484   99.593   7.4892   99.722   3.7346   99.692   3.7562 0.2972412E-01 5.296798 
1 1 1    2   26    7 o  217.156   4.0891  474.365   14.078  473.276   31.806  474.630   15.699  216.666   7.3399  217.645   3.6066 -0.9797821 8.178123 
1 1 1    2   26    8 o  291.035   3.6619  846.700   20.098  862.107   34.944  839.084   24.568  292.806   5.9670  289.264   4.2466 3.542236 7.323853 
1 1 1    2   26    9 o  385.126   5.7361  1484.75   35.365  1522.36   79.320  1475.41   39.509  386.951   10.249  383.301   5.1537 3.649475 11.47219 
1 1 1    2   26   10 o   75.250   4.1775   63.459   4.6296   47.504   10.621   67.201   5.1439   68.589   7.7426   81.910   3.1400 -13.32124 8.355070 
1 1 1    2   26   11 o   97.818   3.6431   98.153   5.4985   92.895   12.698   99.366   6.1001   96.031   6.6114   99.604   3.0622 -3.573524 7.286148 
1 1 1    2   26   12 o   79.773   3.8415   63.076   5.2456   65.692   10.773   62.263   6.0055   80.739   6.6717   78.808   3.8102 1.931389 7.683071 
1 1 1    2   26   13 o  175.280   2.9669  305.707   10.229  321.598   16.162  295.086   13.213  179.006   4.5144  171.553   3.8509 7.452499 5.933706 
1 1 1    2   26   14 o  290.235   3.9324  854.239   22.287  812.611   35.103  882.349   28.847  284.069   6.1787  296.400   4.8662 -12.33057 7.864831 
1 1 1    2   26   15 o  165.772   2.9182  273.834   9.5053  285.716   15.047  265.943   12.262  168.697   4.4596  162.848   3.7648 5.849472 5.836308 
1 1 1    2   26   16 o  307.844   4.0902  957.487   24.648  942.686   38.917  967.401   31.851  305.602   6.3673  310.086   5.1358 -4.483978 8.180397 
1 1 1    2   26   17 o   43.307   3.8778   19.068   3.3237   16.186   4.7560   21.819   4.6466   40.051   5.9375   46.563   4.9897 -6.511284 7.755656 
1 1 1    2   26   18 o  129.390   3.5510  167.617   8.8238  171.885   14.780  165.253   10.999  130.545   5.6608  128.235   4.2886 2.310165 7.101928 
1 1 1    2   26   19 o  218.382   4.3224  481.519   17.918  483.858   30.618  480.301   22.096  218.416   7.0092  218.348   5.0599 0.6779480E-01 8.644739 
1 1 1    2   26   20 o  116.987   3.2826  136.622   6.9051  140.693   13.105  135.058   8.1244  118.001   5.5528  115.974   3.5027 2.026321 6.565261 
1 1 1    2   26   21 o   70.096   2.7606   49.258   3.8428   50.786   5.8280   48.082   5.1113   71.033   4.1023   69.159   3.6954 1.874725 5.521279 
1 1 1    2   26   22 o  130.490   2.4660  171.254   6.4303  179.350   9.0966  163.167   9.0911  133.590   3.4047  127.390   3.5682 6.200409 4.931939 
1 1 1    2   26   23 o   55.066   2.7446   30.761   2.9931   35.570   4.2240   25.912   4.2417   59.452   3.5525   50.681   4.1847 8.771358 5.489241 
1 1 1    2   26   24 o   69.635   2.5491   48.861   3.5490   49.530   4.9784   48.169   5.0607   70.128   3.5495   69.142   3.6596 0.9858627 5.098213 
1 1 1    2   26   25 o   78.101   2.4417   61.411   3.8127   59.240   5.3274   63.691   5.4590   76.683   3.4736   79.519   3.4325 -2.835831 4.883468 
1 1 1    2   26   26 o   98.335   2.4224   97.503   4.7638   97.515   6.7022   97.492   6.7723   98.345   3.4075   98.325   3.4438 0.2007294E-01 4.844722 
1 1 1    2   26   27 o  150.853   2.8452  230.920   8.4020  233.607   10.863  226.921   13.255  152.135   3.5703  149.570   4.4310 2.565048 5.690392 
1 1 1    2   26   28 o   77.292   2.8465   60.565   4.3967   61.204   6.1163   59.881   6.3248   77.737   3.9340   76.846   4.1153 0.8907700 5.693090 
1 1 1    2   26   29 o   50.964   2.7049   26.282   2.7558   25.450   3.8308   27.174   3.9675   50.130   3.8209   51.799   3.8297 -1.668633 5.409802 
1 1 1    2   26   30 o   40.237   3.3580   16.995   2.6227   13.224   3.8735   20.188   3.5638   35.877   5.3983   44.598   3.9955 -8.721199 6.716094 
1 1 1    2   26   31 o   33.945   4.5000   13.338   2.6932   9.5628   4.7804   15.094   3.2598   29.412   7.9407   38.477   4.2361 -9.064430 8.999910 
1 1 1    2   26   32 o   55.082   2.8926   31.078   3.1329   31.610   4.0957   30.328   4.8636   55.761   3.6726   54.404   4.4699 1.356262 5.785154 
1 1 1    2   26   33 o   32.654   3.4933   10.997   2.2663   10.781   3.0238   11.274   3.4233   32.346   4.6742   32.963   5.1926 -0.6170692 6.986534 
1 1 1    2   26   34 o   44.484   3.0734   20.482   2.6905   21.252   3.5470   19.437   4.1287   45.596   3.8896   43.372   4.7597 2.224537 6.146805 
1 1 1    2   26   35 o   57.670   2.8295   34.070   3.2271   33.567   4.2457   34.759   4.9660   57.274   3.7064   58.065   4.2763 -0.7901573 5.659002 
1 1 1    2   26   36 o   60.210   3.2896   37.458   3.7720   38.721   6.4289   36.795   4.6581   60.621   5.3026   59.799   3.8947 0.8214645 6.579244 
1 1 1    2   26   37 o   17.512   4.3234   2.8640   2.0143   0.6718   2.9896   4.6865   2.7259   14.434   6.0765   20.590   6.1518 -6.155812 8.646876 
1 1 1    2   26   38 o   46.893   3.0370   23.022   2.8287   20.126   4.0145   25.878   3.9863   43.820   4.5806   49.966   3.9890 -6.145939 6.074076 
1 1 1    2   26   39 o   28.917   5.0219   8.0226   2.6500   14.980   5.2978   5.7009   3.0603   35.513   7.6765   22.320   6.4767 13.19334 10.04372 
1 1 1    2   26   40 o   37.384   4.6192   14.899   3.2762   19.374   5.6136   12.587   4.0347   41.463   6.7693   33.305   6.2868 8.158081 9.238352 
1 1 1    2   26   41 o   41.965   4.2021   19.287   3.4877   21.568   5.4419   17.697   4.5434   43.848   6.2054   40.081   5.6678 3.766857 8.404187 
1 1 1    2   26   42 o   21.086   5.5910   4.8283   3.1052   6.2424   5.0846   3.9872   3.9214   22.764   8.4259   19.407   7.3513 3.357130 11.18200 
1 1 1    2   26   43 o   27.028   7.0367   9.7346   4.6782   12.111   8.8177   8.8037   5.5191   28.274   10.939   25.782   8.8547 2.492661 14.07342 
1 1 1    2   26   44 o   40.071   5.3188   20.274   4.1021   20.364   5.6683   20.175   5.9442   40.427   7.2755   39.714   7.7606 0.7133179 10.63766 
1 1 1    2   26   45 o   17.955   5.2564   2.3414   3.3242   5.1492   4.3745  -1.4952   5.1136   20.618   7.7776   15.292   7.0730 5.325586 10.51283 
1 1 1    2   26   46 o   19.998   5.6111   4.3706   3.6256   8.4370   5.1518   0.3805   5.1032   23.916   8.5211   16.079   7.3025 7.836708 11.22210 
1 1 1    2   26   47 o   16.904   5.2579   1.7585   3.4663   0.5500   4.9446   2.9263   4.8607   15.984   7.2313   17.825   7.6348 -1.840940 10.51583 
1 1 1    2   27    0 o  159.074   3.3205  254.140   14.911  254.140   14.911  254.140   14.911  159.074   4.6959  159.074   4.6959 -0.000000 0.000000 
1 1 1    2   27    1 o   23.558   5.6006   4.5970   3.1415   7.8418   5.0709   2.5760   4.0021   27.760   8.4100   19.356   7.3987 8.404276 11.20128 
1 1 1    2   27    2 o   70.196   2.7469   50.151   3.7791   44.926   5.7744   54.066   4.9982   66.929   4.3138   73.463   3.4019 -6.533745 5.493768 
1 1 1    2   27    3 o  200.687   2.6455  401.666   10.528  418.313   16.104  389.242   13.912  204.276   3.9418  197.098   3.5293 7.178055 5.290907 
1 1 1    2   27    4 o  353.375   3.9633  1255.13   28.006  1227.01   39.593  1283.29   39.620  349.394   5.6659  357.356   5.5434 -7.962555 7.926656 
1 1 1    2   27    5 o  129.294   2.9424  167.197   7.4530  165.484   9.5939  169.803   11.836  128.496   3.7331  130.092   4.5492 -1.595642 5.884826 
1 1 1    2   27    6 o   85.454   3.3271   72.884   5.6704   67.570   7.6845   79.236   8.4017   82.054   4.6826   88.853   4.7279 -6.798111 6.654256 
1 1 1    2   27    7 o   42.201   4.3638   18.590   3.5009   21.209   4.7146   15.372   5.2269   45.952   5.1299   38.450   7.0608 7.502502 8.727597 
1 1 1    2   27    8 o  196.656   2.8031  387.897   11.021  378.539   15.647  397.111   15.526  194.293   4.0267  199.019   3.9006 -4.725998 5.606155 
1 1 1    2   27    9 o  133.479   2.4071  178.978   6.3496  175.505   9.7101  181.574   8.3927  132.323   3.6691  134.635   3.1168 -2.312363 4.814230 
1 1 1    2   27   10 o   91.094   2.5029   83.494   4.4988   81.081   6.9001   85.278   5.9333   89.927   3.8365   92.261   3.2155 -2.334427 5.005796 
1 1 1    2   27   11 o  214.526   3.1214  459.937   12.602  467.478   21.992  456.250   15.377  215.704   5.0977  213.349   3.6037 2.355362 6.242885 
1 1 1    2   27   12 o  219.900   3.3575  487.795   14.421  475.261   22.856  496.084   18.587  217.438   5.2557  222.363   4.1795 -4.924896 6.714990 
1 1 1    2   27   13 o   95.726   3.0489   92.903   5.5828   88.788   9.2685   95.245   6.9938   93.989   4.9306   97.463   3.5879 -3.473518 6.097883 
1 1 1    2   27   14 o   41.538   4.7179   18.398   3.3079   16.385   6.3636   19.143   3.8722   39.424   8.3284   43.651   4.4354 -4.226669 9.435797 
1 1 1    2   27   15 f   51.001   4.2766   27.287   4.1765   21.692   6.4926   31.236   5.4549   46.283   7.0139   55.718   4.8951 -9.434380 8.553181 
1 1 1    2   27   16 o   99.289   3.8904   98.881   7.0017  100.570   13.070   98.201   8.2918   99.713   6.5539   98.864   4.1936 0.8494873 7.780754 
1 1 1    2   27   17 o  110.938   3.8542  123.088   7.8091  126.648   14.432  121.615   9.2859  111.876   6.4501  109.999   4.2209 1.876007 7.708458 
1 1 1    2   27   18 o  113.747   3.5905  127.785   6.9281  135.573   14.472  125.469   7.8911  115.705   6.2537  111.788   3.5295 3.917313 7.180967 
1 1 1    2   27   19 o   53.436   3.5504   29.733   3.5289   26.211   6.0507   31.548   4.3442   50.861   5.9482   56.011   3.8780 -5.149529 7.100750 
1 1 1    2   27   20 o   86.875   2.4434   75.763   4.2423   71.796   5.9049   79.994   6.0989   84.522   3.4931   89.228   3.4176 -4.705055 4.886895 
1 1 1    2   27   21 o  124.705   2.4842  156.434   6.1940  160.820   8.7632  152.054   8.7562  126.462   3.4648  122.948   3.5609 3.514343 4.968379 
1 1 1    2   27   22 o  107.320   2.4413  115.951   5.2246  127.776   7.4689  104.621   7.3111  112.707   3.3134  101.934   3.5862 10.77322 4.882596 
1 1 1    2   27   23 o   24.397   4.2255   6.1309   2.1380   3.4018   2.9011   9.3751   3.1630   18.890   6.4213   29.903   5.4943 -11.01216 8.451092 
1 1 1    2   27   24 o   86.690   2.4554   75.747   4.2535   79.850   6.0481   71.732   5.9831   89.028   3.3967   84.353   3.5465 4.675179 4.910720 
1 1 1    2   27   25 o  160.823   2.6198  261.214   8.4259  264.307   11.916  258.122   11.916  161.784   3.6827  159.861   3.7269 1.923035 5.239502 
1 1 1    2   27   26 o   67.902   2.5120   46.564   3.4080   49.068   4.8281   44.078   4.8111   69.738   3.4616   66.066   3.6412 3.672424 5.024032 
1 1 1    2   27   27 o   50.260   2.8503   25.588   2.8636   24.497   3.9951   26.741   4.1068   49.153   4.0639   51.367   3.9975 -2.213375 5.700505 
1 1 1    2   27   28 o   44.994   3.0732   20.724   2.7346   21.708   3.6610   19.482   4.1129   46.274   3.9558   43.715   4.7042 2.559246 6.146375 
1 1 1    2   27   29 o   44.392   2.9078   20.033   2.5686   19.916   3.8223   20.130   3.4685   44.237   4.3202   44.547   3.8931 -0.3098526 5.815533 
1 1 1    2   27   30 o   32.574   4.4791   11.078   2.6348   11.800   4.8331   10.773   3.1429   32.745   7.5321   32.404   4.8496 0.3415337 8.958289 
1 1 1    2   27   31 o   68.353   2.7618   47.325   3.7488   49.873   5.7063   45.390   4.9725   69.904   4.0815   66.802   3.7218 3.102188 5.523600 
1 1 1    2   27   32 o   31.830   4.0727   11.242   2.3438   12.151   2.8786   9.4542   4.0372   34.441   4.1791   29.220   6.9915 5.220270 8.145347 
1 1 1    2   27   33 o   44.403   3.0704   20.025   2.6997   18.681   3.5335   21.910   4.1844   42.689   4.1387   46.118   4.5367 -3.429195 6.140891 
1 1 1    2   27   34 o   29.119   4.7150   10.405   2.6534   12.404   3.1912   5.9256   4.7760   34.602   4.6112   23.636   8.2256 10.96613 9.429907 
1 1 1    2   27   35 f   69.524   3.2781   51.652   4.2408   46.185   7.2607   54.483   5.2246   66.110   5.4914   72.938   3.5816 -6.827477 6.556135 
1 1 1    2   27   36 o   19.992   4.2701   4.1960   1.9983   1.9101   2.8129   6.5250   2.8394   15.793   6.1642   24.190   5.9110 -8.396930 8.540278 
1 1 1    2   27   37 o   81.818   2.5682   68.937   4.2002   72.135   5.9951   65.854   5.8863   83.714   3.5807   79.921   3.6826 3.793663 5.136398 
1 1 1    2   27   38 o   23.843   4.2582   6.7539   2.2882   2.5600   3.5878   9.6295   2.9709   17.606   6.9385   30.080   4.9383 -12.47361 8.516466 
1 1 1    2   27   39 o   68.234   2.8110   48.631   3.8258   44.641   5.4074   52.629   5.4137   65.310   4.1398   71.159   3.8039 -5.849541 5.622096 
1 1 1    2   27   40 o   40.211   4.1058   16.238   3.1225   23.423   5.6621   13.098   3.7432   45.761   6.1865   34.660   5.3998 11.10114 8.211635 
1 1 1    2   27   41 o   25.238   5.1440   8.3031   3.0668   3.2175   5.0547   11.266   3.8580   19.457   8.0276   31.019   6.4344 -11.56286 10.28802 
1 1 1    2   27   42 o   20.494   5.3051   4.7628   3.0549   0.8561   5.3126   6.6928   3.7339   17.584   7.7540   23.405   7.2424 -5.821026 10.61023 
1 1 1    2   27   43 o   30.762   5.3300   12.277   3.9508   3.6397   5.6418   20.589   5.5343   19.811   8.3442   41.712   6.6339 -21.90110 10.65998 
1 1 1    2   27   44 o   42.527   5.8628   25.151   4.7450   31.521   6.2902   16.741   7.2279   52.063   6.0409   32.992   10.050 19.07144 11.72565 
1 1 1    2   27   45 o   17.273   5.1857   0.7104   3.4369   6.4920   5.0801  -4.1696   4.6672   21.674   8.3209   12.872   6.1910 8.801960 10.37141 
1 1 1    2   27   46 o   16.970   5.4392   0.6212   3.9001   2.7372   6.2420  -0.7339   4.9953   18.692   8.3027   15.247   7.0288 3.444464 10.87835 
1 1 1    2   28    0 o  214.994   3.6182  464.043   21.974  464.043   21.974  464.043   21.974  214.994   5.1169  214.994   5.1169 -0.000000 0.000000 
1 1 1    2   28    1 o  244.347   3.1460  599.141   15.372  589.485   21.762  608.757   21.718  242.375   4.4893  246.320   4.4084 -3.945297 6.291924 
1 1 1    2   28    2 o   35.655   4.5490   12.584   3.1320   15.875   4.9846   10.437   4.0261   39.709   6.2764   31.602   6.5864 8.107174 9.098021 
1 1 1    2   28    3 o   80.933   2.7061   67.231   4.2722   56.186   6.4462   75.883   5.7049   74.837   4.3069   87.030   3.2776 -12.19269 5.412183 
1 1 1    2   28    4 o  256.285   3.0106  657.372   15.281  669.732   23.394  648.175   20.181  258.328   4.5279  254.242   3.9688 4.086060 6.021101 
1 1 1    2   28    5 o  137.435   2.8830  188.799   7.8402  193.753   12.066  185.179   10.314  138.963   4.3413  135.907   3.7947 3.056137 5.765996 
1 1 1    2   28    6 o   40.832   4.0881   17.583   3.0456   15.213   5.0903   18.905   3.8010   38.259   6.9051   43.405   4.3786 -5.146633 8.176291 
1 1 1    2   28    7 o  247.602   3.1632  615.321   15.662  603.038   22.126  627.659   22.174  245.117   4.5133  250.087   4.4333 -4.969772 6.326487 
1 1 1    2   28    8 o  118.536   2.5544  140.855   6.0552  143.330   8.5671  138.385   8.5596  119.579   3.5822  117.493   3.6426 2.085861 5.108846 
1 1 1    2   28    9 o  146.304   2.6217  214.694   7.6684  219.814   10.795  209.478   10.896  148.072   3.6451  144.536   3.7692 3.535965 5.243375 
1 1 1    2   28   10 o  171.459   2.7207  294.879   9.3295  296.216   13.256  293.566   13.133  171.843   3.8570  171.075   3.8383 0.7678680 5.441390 
1 1 1    2   28   11 o  113.873   2.5549  130.098   5.8153  135.454   8.2374  124.776   8.2109  116.216   3.5440  111.529   3.6811 4.687248 5.109816 
1 1 1    2   28   12 o   78.127   2.9644   62.371   4.5440   68.822   6.0816   54.218   6.8367   82.820   3.6716   73.434   4.6550 9.385635 5.928715 
1 1 1    2   28   13 f   94.938   3.0534   90.668   5.7903   85.782   8.2156   95.491   8.1621   92.380   4.4467   97.496   4.1858 -5.116394 6.106875 
1 1 1    2   28   14 o  168.448   3.2364  285.365   10.903  287.499   15.411  283.226   15.427  169.083   4.5574  167.813   4.5964 1.269089 6.472787 
1 1 1    2   28   15 o   77.902   3.1317   61.008   4.8783   62.638   6.9735   59.447   6.8268   78.922   4.4180   76.883   4.4397 2.038460 6.263362 
1 1 1    2   28   16 o   76.580   3.1942   60.146   4.5926   55.692   7.8517   62.462   5.6622   74.291   5.2844   78.868   3.5897 -4.576759 6.388319 
1 1 1    2   28   17 o   94.076   2.8853   88.167   5.2442   92.418   8.7050   85.745   6.5703   95.769   4.5448   92.383   3.5560 3.386375 5.770645 
1 1 1    2   28   18 o   29.078   4.8154   9.3091   2.7462   6.5821   4.6259   10.793   3.4127   25.481   8.0921   32.675   5.2222 -7.194082 9.630836 
1 1 1    2   28   19 o  217.232   3.4027  480.788   14.379  458.607   22.894  495.238   18.479  212.782   5.3798  221.682   4.1678 -8.900299 6.805361 
1 1 1    2   28   20 o  115.965   2.8091  135.190   6.3350  137.189   10.265  133.960   8.0512  116.549   4.4036  115.382   3.4890 1.167580 5.618264 
1 1 1    2   28   21 o  104.215   2.8261  108.743   5.7140  113.045   9.3672  106.194   7.2110  105.737   4.4295  102.693   3.5110 3.044548 5.652201 
1 1 1    2   28   22 o   33.152   4.6439   11.776   2.7223   10.809   5.1045   12.160   3.2181   31.658   8.0432   34.645   4.6444 -2.987690 9.287802 
1 1 1    2   28   23 o   30.654   4.8185   9.9790   2.7397   9.5252   4.9537   10.179   3.2884   29.698   8.1127   31.611   5.2013 -1.912764 9.636914 
1 1 1    2   28   24 o  130.909   2.8211  171.985   7.1908  179.262   11.683  167.548   9.1236  132.962   4.3934  128.856   3.5402 4.105499 5.642291 
1 1 1    2   28   25 o   41.907   3.7181   17.592   2.9027   18.904   5.2233   17.006   3.4914   42.864   6.0930   40.950   4.2631 1.913876 7.436247 
1 1 1    2   28   26 o   35.776   4.0747   13.076   2.7270   14.309   4.6374   12.425   3.3715   36.650   6.5640   34.902   4.8300 1.748039 8.149497 
1 1 1    2   28   27 o   42.419   3.8192   18.286   3.0381   18.981   5.3529   17.955   3.6900   42.826   6.2496   42.012   4.3916 0.8138084 7.638325 
1 1 1    2   28   28 o   46.245   3.4984   20.131   3.0844   28.276   5.4718   16.337   3.7342   52.490   5.2122   39.999   4.6679 12.49024 6.996895 
1 1 1    2   28   29 o  102.827   3.6226  108.157   6.3169  110.305   13.020  107.496   7.2241  102.695   6.3392  102.959   3.5083 -0.2636871 7.245208 
1 1 1    2   28   30 o   29.973   4.6671   11.036   2.6498   5.8009   4.7699   13.372   3.1868   23.812   8.2267   36.133   4.4099 -12.32083 9.334116 
1 1 1    2   28   31 o   27.790   4.9604   8.8480   3.0981   3.3216   4.7935   12.813   4.0601   20.604   8.0458   34.976   5.8042 -14.37153 9.920867 
1 1 1    2   28   32 o   43.034   5.0592   19.385   3.5810   21.758   7.4948   18.683   4.0764   43.562   8.9100   42.506   4.7950 1.055950 10.11831 
1 1 1    2   28   33 o   39.071   5.9494   16.892   4.4887   23.190   7.0880   12.675   5.8000   45.192   8.1389   32.949   8.6797 12.24335 11.89871 
1 1 1    2   28   34 o   21.001   5.0013   3.8055   2.1932   7.0652   4.5581   2.8233   2.5019   25.025   8.0412   16.977   5.9491 8.048304 10.00264 
1 1 1    2   28   35 o   15.365   4.4618   1.4382   2.0398  -2.0807   4.6948   2.2572   2.2648   15.156   6.9155   15.573   5.6396 -0.4168644 8.923555 
1 1 1    2   28   36 o   25.280   5.3032   6.9167   2.5180   8.1871   5.4671   6.5746   2.8368   26.318   8.8149   24.243   5.8987 2.075464 10.60648 
1 1 1    2   28   37 o   18.802   5.0360   3.2606   2.2821   3.2982   4.9646   3.2505   2.5696   19.983   8.0578   17.621   6.0429 2.361078 10.07197 
1 1 1    2   28   38 o   17.726   4.9117   2.7636   2.4344   0.4351   4.9352   3.5123   2.7985   17.218   7.5362   18.234   6.3012 -1.016150 9.823368 
1 1 1    2   28   39 o   29.188   5.2619   10.500   2.9987   9.3715   5.1953   11.064   3.6721   27.229   8.5665   31.146   6.1129 -3.917158 10.52388 
1 1 1    2   28   40 o   32.721   5.0424   12.732   3.0840   12.737   5.4241   12.730   3.7490   31.472   8.4412   33.970   5.5181 -2.497780 10.08478 
1 1 1    2   28   41 o   21.659   5.3778   5.3575   2.8223   6.7673   4.6057   4.5098   3.5714   23.372   8.0829   19.946   7.0958 3.425846 10.75568 
1 1 1    2   28   42 f   21.482   5.1973   5.7578   3.0014   1.2134   5.1595   8.0823   3.6900   17.445   7.6700   25.519   7.0157 -8.073586 10.39463 
1 1 1    2   28   43 o   43.686   4.9198   23.579   4.1222   21.349   6.1379   25.411   5.5636   40.601   7.8384   46.770   5.9478 -6.168247 9.839614 
1 1 1    2   28   44 o   33.515   6.0945   15.904   4.1128   16.243   5.7339   15.546   5.9026   34.148   8.4344   32.882   8.7996 1.266171 12.18901 
1 1 1    2   28   45 o   27.095   6.1694   11.447   4.3474   5.2627   6.6736   16.006   5.7300   20.721   8.9130   33.469   8.5327 -12.74841 12.33890 
1 1 1    2   28   46 f   27.260   5.7451   11.191   3.8764   16.978   5.4070   5.0706   5.5603   34.768   7.9460   19.752   8.2997 15.01651 11.49019 
1 1 1    2   29    0 o  112.690   2.6522  127.578   8.4330  127.578   8.4330  127.578   8.4330  112.690   3.7508  112.690   3.7508 -0.000000 0.000000 
1 1 1    2   29    1 o  182.668   3.1169  334.935   11.177  335.125   14.487  334.656   17.568  182.795   3.9627  182.540   4.8121 0.2550812 6.233750 
1 1 1    2   29    2 o   75.373   2.7921   58.463   4.0951   48.427   6.2027   66.217   5.4522   69.459   4.4650   81.287   3.3537 -11.82838 5.584188 
1 1 1    2   29    3 o  136.099   2.4697  185.757   6.6659  184.919   10.091  186.406   8.8789  135.805   3.7153  136.392   3.2549 -0.5867157 4.939403 
1 1 1    2   29    4 o  199.826   2.8884  400.588   11.543  397.884   16.227  403.358   16.424  199.145   4.0741  200.507   4.0956 -1.361740 5.776864 
1 1 1    2   29    5 o  169.056   2.8458  284.979   9.0915  292.134   15.768  281.415   11.127  170.547   4.6228  167.566   3.3203 2.981552 5.691627 
1 1 1    2   29    6 o  198.204   2.8659  394.322   11.358  386.978   16.116  401.569   16.010  196.361   4.1037  200.047   4.0015 -3.685455 5.731709 
1 1 1    2   29    7 o   76.965   2.6618   58.798   4.0343   62.928   6.3701   56.032   5.2130   79.180   4.0226   74.750   3.4870 4.430206 5.323511 
1 1 1    2   29    8 o  149.088   2.4727  223.465   7.2971  219.132   11.090  226.773   9.6905  147.777   3.7522  150.399   3.2216 -2.622238 4.945455 
1 1 1    2   29    9 o  112.713   2.4239  127.342   5.4037  127.975   8.2901  126.874   7.1254  112.932   3.6704  112.495   3.1670 0.4374161 4.847874 
1 1 1    2   29   10 o   47.995   3.7434   24.408   3.3138   19.810   5.6232   26.855   4.1017   44.275   6.3503   51.715   3.9657 -7.440178 7.486887 
1 1 1    2   29   11 o   97.780   3.1317   96.161   6.1194  100.726   8.6611   91.612   8.6471  100.110   4.3258   95.451   4.5296 4.659393 6.263371 
1 1 1    2   29   12 o  195.187   4.1497  387.384   15.363  393.482   19.020  375.936   26.060  197.721   4.8098  192.654   6.7635 5.066956 8.299328 
1 1 1    2   29   13 o   78.231   3.6417   62.500   5.3969   64.331   6.6966   59.106   9.1158   79.994   4.1857   76.468   5.9605 3.525581 7.283350 
1 1 1    2   29   14 o  105.490   2.8120  112.241   5.8462  114.085   7.6779  109.697   9.0186  106.576   3.6021  104.405   4.3190 2.170334 5.623980 
1 1 1    2   29   15 o   54.500   3.1865   29.598   3.4496   27.209   4.5644   32.781   5.2679   51.974   4.3910   57.026   4.6189 -5.051941 6.373039 
1 1 1    2   29   16 o  108.950   2.7714  118.874   5.9696  115.855   7.8253  123.078   9.2328  107.349   3.6448  110.552   4.1758 -3.203552 5.542717 
1 1 1    2   29   17 o  100.075   2.7769   99.982   5.4965   95.430   7.1873  106.395   8.5306   97.394   3.6898  102.755   4.1509 -5.360985 5.553842 
1 1 1    2   29   18 o   29.930   4.4120   9.4929   2.5979   11.682   3.6007   7.1162   3.7520   33.938   5.3048   25.922   7.0514 8.016109 8.823984 
1 1 1    2   29   19 o  110.067   2.7556  122.471   5.9465  123.725   7.7080  120.626   9.3459  110.860   3.4765  109.275   4.2763 1.584351 5.511122 
1 1 1    2   29   20 o   84.329   2.5468   71.648   4.2937   74.530   6.1162   68.848   6.0291   86.009   3.5556   82.649   3.6474 3.359695 5.093691 
1 1 1    2   29   21 o  109.342   2.4536  120.507   5.3645  117.252   7.5688  123.793   7.6044  107.849   3.5090  110.836   3.4305 -2.986961 4.907273 
1 1 1    2   29   22 o   26.386   4.0954   7.4573   2.1112   5.9413   3.0107   8.9240   2.9613   23.620   6.2680   29.151   5.2727 -5.531307 8.190766 
1 1 1    2   29   23 o   85.478   2.4811   73.693   4.2402   71.108   5.9325   76.393   6.0628   83.941   3.5338   87.015   3.4837 -3.074448 4.962250 
1 1 1    2   29   24 o   75.577   2.5109   57.904   3.7821   62.068   5.2784   53.510   5.4221   78.418   3.3655   72.735   3.7273 5.683006 5.021865 
1 1 1    2   29   25 o   52.677   3.4950   28.694   3.4741   27.197   5.9081   29.486   4.2952   51.422   5.7448   53.932   3.9820 -2.510811 6.989952 
1 1 1    2   29   26 f   61.631   3.1862   38.840   3.8085   38.054   6.1532   39.328   4.8489   60.981   5.0452   62.281   3.8927 -1.299870 6.372370 
1 1 1    2   29   27 o   17.138   4.7229   1.9530   2.4184  -1.8297   4.5354   3.4558   2.8587   15.488   6.9708   18.787   6.3742 -3.298993 9.445747 
1 1 1    2   29   28 o   92.603   2.8764   87.147   5.1534   88.593   8.4567   86.292   6.4996   92.990   4.5471   92.216   3.5241 0.7734756 5.752885 
1 1 1    2   29   29 f   42.156   5.7622   23.951   4.0532   11.386   7.9318   28.391   4.7153   31.693   10.618   52.619   4.4806 -20.92596 11.52431 
1 1 1    2   29   30 f   20.656   4.6229   2.2529   2.4470   9.2203   4.2144  -1.2905   3.0055   28.756   7.3098   12.556   5.6615 16.19981 9.245856 
1 1 1    2   29   31 o   38.041   5.5831   17.732   3.3124   13.213   7.5561   18.807   3.6854   33.313   10.301   42.769   4.3084 -9.456516 11.16616 
1 1 1    2   29   32 o   23.393   6.1287   5.3213   3.9664   1.9661   6.3456   7.4728   5.0813   20.925   8.8330   25.860   8.4983 -4.935732 12.25736 
1 1 1    2   29   33 o   27.689   5.0651   8.1960   2.6445   10.226   4.8725   7.3482   3.1486   29.671   8.0197   25.708   6.1891 3.963276 10.13019 
1 1 1    2   29   34 o   56.641   4.5874   34.343   4.4255   36.244   9.0442   33.745   5.0745   56.404   8.0173   56.878   4.4609 -0.4738045 9.174809 
1 1 1    2   29   35 o   67.306   3.2737   47.020   4.1846   49.141   7.1872   45.932   5.1470   67.964   5.2875   66.647   3.8614 1.316513 6.547377 
1 1 1    2   29   36 o   44.861   3.9610   19.611   3.2576   27.587   6.3117   16.714   3.8034   50.003   6.3114   39.719   4.7878 10.28340 7.921905 
1 1 1    2   29   37 o   63.465   3.4651   41.328   4.1783   47.959   7.3269   38.132   5.0864   66.601   5.5006   60.330   4.2155 6.271206 6.930134 
1 1 1    2   29   38 o   24.753   5.8215   7.5746   3.3637   6.3076   5.6821   8.2582   4.1735   23.409   8.8543   26.098   7.5605 -2.689024 11.64296 
1 1 1    2   29   39 o   38.054   5.1669   17.442   3.5772   16.632   6.2733   17.833   4.3545   35.803   8.8094   40.304   5.4020 -4.501678 10.33380 
1 1 1    2   29   40 o   28.793   4.8743   11.147   2.9943   5.0177   5.1109   14.351   3.6949   21.322   8.3116   36.264   5.0945 -14.94211 9.748647 
1 1 1    2   29   41 o   16.901   5.0213   2.0169   2.7051   1.4266   5.0424   2.2554   3.2054   17.537   7.6472   16.265   6.5094 1.272032 10.04252 
1 1 1    2   29   42 o   17.795   5.2857   2.6748   3.1660   2.7962   4.8118   2.5821   4.2043   18.163   7.6806   17.427   7.2638 0.7360592 10.57144 
1 1 1    2   29   43 o   27.883   5.4527   10.822   3.2467   8.0565   5.2767   12.507   4.1187   23.961   8.6151   31.805   6.6865 -7.843897 10.90543 
1 1 1    2   29   44 o   20.848   5.9549   5.6072   3.9295   3.4902   5.6235   7.6272   5.4931   18.868   8.1496   22.828   8.6849 -3.960505 11.90980 
1 1 1    2   29   45 o   18.546   5.6430   3.5735   3.7870   3.7646   5.2792   3.3709   5.4355   18.671   7.9757   18.422   7.9852 0.2493649 11.28602 
1 1 1    2   30    0 o   25.384   6.6602   8.7075   4.4249   8.7075   4.4249   8.7075   4.4249   25.384   9.4189   25.384   9.4189 -0.000000 0.000000 
1 1 1    2   30    1 o  137.570   2.9554  190.082   7.9960  190.056   10.404  190.120   12.499  137.614   3.7800  137.527   4.5440 0.8636475E-01 5.910736 
1 1 1    2   30    2 o   64.331   3.1562   41.587   4.0585   41.408   5.6383   41.778   5.8465   64.192   4.3917   64.469   4.5344 -0.2761841 6.312492 
1 1 1    2   30    3 o   16.437   5.0636  -0.9363   3.0567  -1.6672   3.9022   0.2243   4.9173   14.581   6.5171   18.294   7.7517 -3.712961 10.12721 
1 1 1    2   30    4 o   75.623   3.1335   58.051   4.6913   51.491   6.8680   63.789   6.4233   71.544   4.7998   79.701   4.0297 -8.156097 6.267096 
1 1 1    2   30    5 o  194.477   2.6837  381.745   10.310  365.159   15.676  394.388   13.686  190.670   4.1108  198.283   3.4512 -7.612991 5.367447 
1 1 1    2   30    6 o  191.463   2.9987  366.801   10.838  372.963   18.798  363.732   13.265  192.515   4.8823  190.412   3.4833 2.103378 5.997468 
1 1 1    2   30    7 o  205.782   3.0567  420.640   11.911  440.931   20.676  410.560   14.572  209.295   4.9393  202.269   3.6022 7.026489 6.113318 
1 1 1    2   30    8 o   95.888   3.2334   92.560   6.1927   87.134   8.7605   97.979   8.7551   93.060   4.7069   98.715   4.4345 -5.655220 6.466859 
1 1 1    2   30    9 o  113.451   2.8570  129.803   6.3698  126.635   9.9153  132.029   8.3119  112.215   4.4180  114.686   3.6238 -2.470474 5.714027 
1 1 1    2   30   10 o  254.583   3.6352  657.246   18.087  634.702   28.538  672.382   23.384  250.679   5.6921  258.486   4.5232 -7.807053 7.270463 
1 1 1    2   30   11 f  125.492   2.8699  159.228   7.0808  163.402   9.2727  153.389   10.966  127.544   3.6351  123.439   4.4421 4.105263 5.739855 
1 1 1    2   30   12 o  114.820   2.5304  132.623   5.7988  122.694   8.1919  142.595   8.2096  110.487   3.7072  119.152   3.4450 -8.664986 5.060728 
1 1 1    2   30   13 o  209.973   2.9253  443.855   12.284  439.822   17.370  447.890   17.375  209.012   4.1554  210.933   4.1185 -1.920853 5.850588 
1 1 1    2   30   14 o  101.396   2.5094  103.366   5.0881  102.017   7.2251  104.693   7.1667  100.733   3.5862  102.058   3.5111 -1.324120 5.018856 
1 1 1    2   30   15 o   17.231   4.5998   2.2242   2.1633   2.2137   2.9769   2.2361   3.1491   17.073   6.4217   17.390   6.5875 -0.3165379 9.199601 
1 1 1    2   30   16 o   30.856   4.3199   9.7642   2.6102   12.420   3.8954   7.6005   3.5163   34.964   5.5706   26.747   6.6041 8.216730 8.639741 
1 1 1    2   30   17 o   57.229   3.0262   33.082   3.4596   32.999   4.7759   33.173   5.0183   57.167   4.1772   57.290   4.3797 -0.1234207 6.052337 
1 1 1    2   30   18 o   67.703   2.9179   46.024   3.9279   43.917   5.2317   48.745   5.9464   65.964   3.9655   69.442   4.2815 -3.478264 5.835821 
1 1 1    2   30   19 o   76.897   2.8844   60.517   4.3608   64.841   5.7971   54.880   6.6185   80.188   3.6147   73.605   4.4960 6.583488 5.768831 
1 1 1    2   30   20 o   38.972   3.3712   15.119   2.5998   13.213   3.3931   17.830   4.0458   36.066   4.7040   41.878   4.8304 -5.812401 6.742457 
1 1 1    2   30   21 f  120.278   2.7690  146.286   6.5388  146.321   8.4784  146.235   10.272  120.423   3.5203  120.133   4.2752 0.2897644 5.538053 
1 1 1    2   30   22 o  157.444   2.9532  253.088   9.1158  261.186   11.891  241.548   14.196  160.750   3.6987  154.138   4.6050 6.611954 5.906472 
1 1 1    2   30   23 o   61.818   4.0940   37.222   4.1173   35.794   4.5959   43.028   9.2659   59.450   3.8653   64.185   7.2182 -4.734665 8.187957 
1 1 1    2   30   24 o   89.460   2.6545   81.045   4.6817   81.123   6.1301   80.935   7.2525   89.606   3.4206   89.315   4.0601 0.2909317 5.308917 
1 1 1    2   30   25 o   14.095   3.9919   0.8698   1.8066   2.1767   2.2288  -1.6341   3.0849   15.656   5.6020   12.534   5.6885 3.122389 7.983784 
1 1 1    2   30   26 o   65.285   2.9376   44.042   3.7437   46.865   4.8944   40.062   5.8117   67.990   3.5993   62.579   4.6434 5.410927 5.875111 
1 1 1    2   30   27 o   26.464   4.5454   7.2862   2.3474   5.8634   2.9837   9.5971   3.8026   23.258   6.2708   29.670   6.5819 -6.411819 9.090883 
1 1 1    2   30   28 o   48.676   4.0000   24.640   3.8877   26.694   5.6258   22.762   5.3785   50.649   5.5536   46.703   5.7582 3.946537 8.000017 
1 1 1    2   30   29 o   98.079   3.0178   98.880   5.9044  106.032   8.3055   91.572   8.3953  101.778   4.0802   94.380   4.4476 7.398407 6.035671 
1 1 1    2   30   30 o  111.172   2.7598  126.768   6.0646  125.181   9.2747  127.954   8.0157  110.354   4.2022  111.989   3.5788 -1.634415 5.519654 
1 1 1    2   30   31 o   19.617   4.0157   4.1268   1.8391   6.2738   2.4740   1.4750   2.7495   24.049   5.2871   15.185   6.0457 8.863359 8.031429 
1 1 1    2   30   32 o   37.131   4.6996   14.581   2.9038   14.025   3.3148   16.413   6.0211   36.730   4.5124   37.532   8.2452 -0.8025208 9.399252 
1 1 1    2   30   33 o   30.098   4.0665   10.055   2.3650   6.8102   3.3303   13.356   3.3591   24.504   6.6333   35.691   4.7057 -11.18795 8.132929 
1 1 1    2   30   34 o   64.334   2.9159   43.323   3.7123   45.943   5.0085   40.129   5.5301   66.715   3.7537   61.953   4.4632 4.762737 5.831813 
1 1 1    2   30   35 o   43.297   3.1784   19.822   2.7327   17.324   3.8795   22.281   3.8500   40.426   4.7982   46.168   4.1695 -5.741737 6.356740 
1 1 1    2   30   36 o   52.448   3.2449   28.898   3.3763   30.352   5.1565   27.808   4.4670   53.448   4.8239   51.447   4.3414 2.000828 6.489764 
1 1 1    2   30   37 o   39.397   3.8185   16.979   2.9825   15.832   4.4057   17.950   4.0522   37.910   5.8107   40.883   4.9558 -2.972843 7.636983 
1 1 1    2   30   38 o   18.925   4.8129   3.7192   2.3458   2.5862   3.1494   5.1311   3.5156   16.853   6.5337   20.998   7.0687 -4.145515 9.625813 
1 1 1    2   30   39 o   64.074   2.9765   43.652   3.8042   47.338   5.3998   40.019   5.3602   66.915   4.0349   61.233   4.3769 5.682037 5.952921 
1 1 1    2   30   40 o   23.137   5.7254   6.2438   3.0173   8.4903   5.7273   5.3808   3.5498   25.135   8.9815   21.139   7.1030 3.996849 11.45078 
1 1 1    2   30   41 o   17.164   5.4555   0.6804   3.9224  -0.8469   6.1398   1.7335   5.0985   16.817   7.7676   17.512   7.6624 -0.6953945 10.91091 
1 1 1    2   30   42 o   16.606   5.3860  -0.5028   4.0701  -2.0200   6.2710   0.6014   5.3501   16.312   7.6436   16.900   7.5903 -0.5880871 10.77206 
1 1 1    2   30   43 o   22.393   6.2399   6.3037   4.2333   11.888   6.6273   2.4546   5.5022   26.825   9.6538   17.962   7.9088 8.863308 12.47976 
1 1 1    2   30   44 o   25.429   5.9625   7.8409   4.2430   18.215   6.5261   0.2448   5.5844   34.461   9.2665   16.397   7.5059 18.06399 11.92505 
1 1 1    2   31    0 o  232.672   3.0901  543.411   20.320  543.411   20.320  543.411   20.320  232.672   4.3701  232.672   4.3701 -0.000000 0.000000 
1 1 1    2   31    1 o   29.953   4.9948   9.5931   2.9828   11.996   4.1272   6.9659   4.3159   33.908   6.3212   25.998   7.7352 7.910057 9.989563 
1 1 1    2   31    2 o  185.358   3.4431  346.014   12.759  334.912   18.043  357.120   18.045  182.363   4.9469  188.353   4.7903 -5.990372 6.886121 
1 1 1    2   31    3 o   33.090   6.3355   11.687   4.9416   18.808   6.5046   1.9674   7.5994   42.315   7.9779   23.865   9.8441 18.45047 12.67093 
1 1 1    2   31    4 o  114.084   3.6544  135.516   6.7437  123.809   14.487  138.755   7.6195  110.559   6.5518  117.609   3.2393 -7.049820 7.308836 
1 1 1    2   31    5 o   66.663   3.5429   46.691   4.5118   36.464   7.0060   53.937   5.8974   60.069   5.8316   73.258   4.0251 -13.18894 7.085854 
1 1 1    2   31    6 o   16.989   5.0078   0.6926   2.7769   0.5861   4.4095   0.7626   3.5749   17.689   7.4101   16.289   6.7381 1.399448 10.01551 
1 1 1    2   31    7 o  110.668   2.5632  123.185   5.6569  111.841   7.9634  134.742   8.0374  105.496   3.7742  115.839   3.4692 -10.34232 5.126431 
1 1 1    2   31    8 o   99.395   2.9817   99.811   5.7802  101.183   7.4251   97.700   9.2089  100.340   3.7000   98.451   4.6769 1.888412 5.963492 
1 1 1    2   31    9 o  146.192   2.8857  214.525   8.3221  211.757   10.874  218.439   12.930  145.130   3.7462  147.255   4.3904 -2.125229 5.771452 
1 1 1    2   31   10 o  142.968   2.6093  205.594   7.4576  201.019   10.623  210.041   10.472  141.385   3.7567  144.551   3.6224 -3.166122 5.218625 
1 1 1    2   31   11 o  119.283   2.5448  142.988   6.0682  149.293   8.6752  136.948   8.4911  121.863   3.5594  116.702   3.6380 5.160866 5.089616 
1 1 1    2   31   12 o   78.266   2.5919   61.587   4.0552   62.867   5.8471   60.401   5.6291   79.045   3.6986   77.487   3.6322 1.557755 5.183890 
1 1 1    2   31   13 o   81.076   2.6389   66.178   4.2777   66.544   6.1372   65.833   5.9655   81.288   3.7750   80.865   3.6885 0.4229507 5.277873 
1 1 1    2   31   14 o   77.219   2.6578   59.951   4.0955   54.581   5.6623   65.843   5.9310   73.587   3.8473   80.852   3.6679 -7.264999 5.315556 
1 1 1    2   31   15 o   69.894   2.6163   49.125   3.6532   51.805   5.3165   46.727   5.0284   71.695   3.7077   68.093   3.6923 3.602646 5.232629 
1 1 1    2   31   16 o   88.098   2.5822   78.246   4.5484   77.638   6.4989   78.830   6.3678   87.753   3.7030   88.444   3.5999 -0.6911774 5.164437 
1 1 1    2   31   17 o   74.347   2.6124   55.857   3.8756   51.670   5.4909   60.014   5.4709   71.540   3.8377   77.154   3.5455 -5.613670 5.224740 
1 1 1    2   31   18 f   39.575   3.5714   16.015   2.8120   15.090   4.1143   16.826   3.8521   38.454   5.3496   40.695   4.7329 -2.240421 7.142760 
1 1 1    2   31   19 o  115.706   2.5315  135.123   5.8582  135.068   8.2624  135.180   8.3072  115.685   3.5711  115.727   3.5891 -0.4248047E-01 5.063051 
1 1 1    2   31   20 o  101.761   2.5339  104.550   5.1565  106.307   7.3628  102.858   7.2239  102.599   3.5881  100.923   3.5789 1.675652 5.067872 
1 1 1    2   31   21 o   61.911   2.7718   38.947   3.4162   34.761   4.8385   43.109   4.8241   58.538   4.1328   65.283   3.6948 -6.744377 5.543577 
1 1 1    2   31   22 o   17.394   4.3504   2.6259   1.9349   1.4800   2.6937   3.8473   2.7810   15.309   6.0189   19.479   6.2832 -4.170036 8.700891 
1 1 1    2   31   23 o   58.120   2.7681   34.326   3.2072   31.187   4.5363   37.463   4.5350   55.420   4.0926   60.820   3.7282 -5.399879 5.536185 
1 1 1    2   31   24 f   49.457   3.1406   24.329   3.0662   21.131   3.9687   29.065   4.8293   45.541   4.3572   53.372   4.5242 -7.830574 6.281223 
1 1 1    2   31   25 o   57.526   2.9585   33.566   3.3620   32.545   4.3939   35.009   5.2217   56.556   3.8846   58.497   4.4632 -1.940918 5.916937 
1 1 1    2   31   26 f   28.705   4.5701   10.208   2.5809   12.871   3.1271   4.5182   4.5707   35.451   4.4104   21.958   8.0058 13.49317 9.140289 
1 1 1    2   31   27 o   32.172   6.0801   12.288   3.7576   9.6370   7.4766   13.184   4.3464   29.509   10.290   34.835   6.4806 -5.326433 12.16025 
1 1 1    2   31   28 o   29.059   4.8402   9.3537   2.7686   8.8439   3.9890   9.8275   3.8456   28.215   7.0755   29.903   6.6066 -1.688301 9.680384 
1 1 1    2   31   29 o   17.295   4.5588   2.6354   2.0930   3.0289   2.6405   1.9704   3.4330   17.570   6.1160   17.020   6.7620 0.5503616 9.117553 
1 1 1    2   31   30 o   59.950   3.1906   37.211   3.8233   37.684   5.3379   36.713   5.4787   60.383   4.4201   59.518   4.6026 0.8650093 6.381296 
1 1 1    2   31   31 o   49.633   5.6682   26.443   3.8803   25.744   4.2036   30.473   10.090   49.857   4.2156   49.409   10.523 0.4485855 11.33636 
1 1 1    2   31   32 o   17.252   4.3200   2.8253   1.9928   4.3096   2.6052   0.7318   3.0940   19.807   6.0335   14.698   6.1843 5.109285 8.639928 
1 1 1    2   31   33 o   37.584   3.9408   15.879   2.7422   20.061   3.7541   11.095   4.0152   43.877   4.2779   31.290   6.6196 12.58703 7.881577 
1 1 1    2   31   34 o   23.445   4.6527   6.3028   2.3917   3.8252   3.4081   8.7067   3.3571   19.223   6.9225   27.667   6.2186 -8.444124 9.305447 
1 1 1    2   31   35 o   16.430   4.1338   1.2435   2.0241  -2.0315   2.6911   5.5099   3.0716   10.907   5.0780   21.953   6.5243 -11.04549 8.267536 
1 1 1    2   31   36 o   26.215   4.5955   8.0788   2.3938   8.5919   3.1921   7.4196   3.6184   27.427   5.9849   25.002   6.9753 2.424204 9.190979 
1 1 1    2   31   37 o   16.278   4.6571   1.9530   2.3820   2.7254   3.2010   0.9946   3.5657   17.105   6.5962   15.451   6.5760 1.653801 9.314182 
1 1 1    2   31   38 o   22.167   6.2030   5.1456   3.3611   5.0418   3.6564   5.7114   8.5371   20.791   7.2008   23.543   10.102 -2.752340 12.40597 
1 1 1    2   31   39 o   31.188   6.0549   11.869   3.4196   10.888   3.8716   15.346   7.2931   30.146   6.6022   32.230   10.152 -2.083540 12.10975 
1 1 1    2   31   40 o   40.159   4.7885   19.207   3.5138   18.488   4.2879   20.677   6.1313   40.504   5.2932   39.814   7.9814 0.6893463 9.577047 
1 1 1    2   31   41 f   31.620   5.7217   13.514   3.5645   13.957   4.4268   12.699   6.0110   33.696   6.8071   29.543   9.1986 4.152367 11.44341 
1 1 1    2   31   42 o   17.753   5.1765   3.2550   2.9816   4.0186   3.7268   1.8970   4.9699   18.411   7.1138   17.096   7.5220 1.315536 10.35310 
1 1 1    2   31   43 o   16.402   5.3570  -0.2436   3.9917   0.9568   6.5439  -0.9550   5.0374   17.697   8.1112   15.107   6.9999 2.590066 10.71407 
1 1 1    2   32    0 o  176.258   3.4387  312.769   17.114  312.769   17.114  312.769   17.114  176.258   4.8631  176.258   4.8631 -0.000000 0.000000 
1 1 1    2   32    1 o   50.007   4.4773   25.282   4.4674   27.746   6.5474   23.137   6.1110   52.285   6.2613   47.729   6.4017 4.555485 8.954648 
1 1 1    2   32    2 o   32.263   6.0936   10.859   4.1787   6.5817   5.7907   15.507   6.0360   26.333   9.0675   38.193   8.1430 -11.85950 12.18726 
1 1 1    2   32    3 o   24.237   6.1335   5.2753   3.7163   5.9776   4.6299   4.0032   6.2311   24.622   8.1120   23.851   9.2020 0.7710629 12.26705 
1 1 1    2   32    4 o  125.858   2.6117  159.199   6.5724  164.237   9.3821  154.346   9.2098  127.816   3.6702  123.899   3.7167 3.916962 5.223377 
1 1 1    2   32    5 o   82.118   2.9598   67.990   4.7980   68.427   6.3104   67.391   7.3869   82.479   3.8254   81.758   4.5175 0.7210312 5.919630 
1 1 1    2   32    6 o   59.077   3.0697   35.207   3.6218   37.275   5.1148   33.126   5.1292   60.833   4.2040   57.320   4.4742 3.512630 6.139338 
1 1 1    2   32    7 o   60.897   2.8562   37.258   3.4664   38.315   5.1521   36.383   4.6855   61.670   4.1771   60.124   3.8965 1.545998 5.712363 
1 1 1    2   32    8 o  114.023   2.5687  130.803   5.8561  129.912   8.3692  131.656   8.1969  113.633   3.6826  114.412   3.5822 -0.7788010 5.137452 
1 1 1    2   32    9 o   31.221   4.1097   9.7488   2.4820   13.154   3.8796   7.3895   3.2294   36.018   5.3855   26.423   6.2093 9.595695 8.219448 
1 1 1    2   32   10 o  145.883   2.6085  214.450   7.6051  208.896   10.872  219.771   10.642  144.008   3.7747  147.758   3.6013 -3.749084 5.217040 
1 1 1    2   32   11 o   44.188   3.3692   19.633   2.9564   23.206   4.3628   16.598   4.0202   47.904   4.5537   40.471   4.9668 7.432823 6.738302 
1 1 1    2   32   12 o   76.917   2.6979   59.603   4.1485   57.935   5.7653   61.393   5.9740   75.804   3.8027   78.030   3.8280 -2.225388 5.395807 
1 1 1    2   32   13 o   76.601   2.6952   59.212   4.1252   56.168   5.8262   62.272   5.8417   74.610   3.9044   78.593   3.7165 -3.982307 5.390407 
1 1 1    2   32   14 o   59.305   2.9436   35.557   3.4905   35.211   4.9765   35.891   4.8972   59.013   4.2164   59.597   4.1086 -0.5835953 5.887159 
1 1 1    2   32   15 o   76.295   2.6554   58.753   4.0514   59.680   5.7879   57.863   5.6729   76.883   3.7641   75.707   3.7466 1.176079 5.310880 
1 1 1    2   32   16 o   65.687   2.7425   43.364   3.5921   47.138   5.3345   40.233   4.8587   68.282   3.9062   63.093   3.8505 5.188786 5.484945 
1 1 1    2   32   17 o  117.571   2.5576  139.670   6.0081  135.367   8.5953  143.781   8.4015  115.769   3.7123  119.372   3.5190 -3.603615 5.115140 
1 1 1    2   32   18 o   51.533   3.0422   27.059   3.1194   24.319   4.4594   29.684   4.3651   48.923   4.5575   54.143   4.0310 -5.220669 6.084436 
1 1 1    2   32   19 o   30.828   4.4477   10.137   2.6508   10.843   3.8128   9.4761   3.6880   31.920   6.1934   29.735   6.3852 2.184597 8.895446 
1 1 1    2   32   20 o   44.581   3.0651   20.176   2.7302   20.671   3.9673   19.731   3.7629   45.089   4.3994   44.073   4.2689 1.015301 6.130157 
1 1 1    2   32   21 o  127.373   2.5295  164.208   6.4400  158.403   9.1360  169.941   9.0793  125.104   3.6514  129.642   3.5017 -4.538651 5.059064 
1 1 1    2   32   22 o   60.361   2.7529   37.032   3.3061   41.786   4.7158   32.437   4.6362   64.226   3.6713   56.496   4.1032 7.729828 5.505858 
1 1 1    2   32   23 o   84.235   2.5259   71.975   4.2511   75.961   6.0306   68.038   5.9934   86.583   3.4826   81.887   3.6595 4.695671 5.051764 
1 1 1    2   32   24 o   29.731   4.1371   9.7789   2.3397   11.300   3.0386   7.5640   3.6668   33.193   4.5772   26.268   6.8929 6.925169 8.274199 
1 1 1    2   32   25 o   48.748   3.5808   24.726   3.4584   28.140   4.8508   21.197   4.9320   52.321   4.6355   45.174   5.4590 7.147732 7.161608 
1 1 1    2   32   26 o   37.364   5.9448   13.521   3.0952   18.905   8.9201   12.784   3.3002   39.517   10.927   35.211   4.6863 4.306332 11.88962 
1 1 1    2   32   27 o   69.655   2.7258   49.598   3.7917   49.606   5.2246   49.590   5.5115   69.702   3.7479   69.608   3.9589 0.9385681E-01 5.451572 
1 1 1    2   32   28 o   35.816   3.6571   13.345   2.6134   12.385   3.5553   14.473   3.8548   34.425   5.1638   37.208   5.1801 -2.783173 7.314278 
1 1 1    2   32   29 o   40.517   3.2329   17.008   2.6179   16.334   3.6235   17.745   3.7865   39.680   4.5659   41.355   4.5781 -1.675133 6.465751 
1 1 1    2   32   30 o   45.436   4.6513   22.997   3.8451   23.688   4.7449   21.675   6.5625   47.456   4.9993   43.416   7.8450 4.039341 9.302586 
1 1 1    2   32   31 o   29.225   3.9800   9.3939   2.2379   9.3177   3.0704   9.4802   3.2686   29.164   5.4661   29.286   5.7865 -0.1221333 7.960015 
1 1 1    2   32   32 o   23.823   4.6041   6.6327   2.3667   4.0672   3.6035   8.5789   3.1386   19.881   7.1222   27.765   5.8367 -7.884098 9.208285 
1 1 1    2   32   33 o   32.211   6.5653   10.392   3.2386   9.3375   3.4478   18.293   9.4402   28.671   6.1888   35.752   11.581 -7.080999 13.13066 
1 1 1    2   32   34 o   44.443   6.3187   24.350   3.9189   24.403   4.2428   24.044   10.226   48.141   4.4067   40.746   11.844 7.394615 12.63747 
1 1 1    2   32   35 o   53.645   4.3494   30.444   4.6665   30.444   4.6665  ?   ?    53.645   4.3494  ?   ?       ?      ? 
1 1 1    2   32   36 o   21.605   5.8323   5.2469   3.0114   5.8361   3.1976   0.6246   8.9558   22.219   6.6678   20.992   9.5709 1.226961 11.66454 
1 1 1    2   32   37 o   16.637   6.6623   2.2886   3.3606   2.2886   3.3606  ?   ?    16.637   6.6623  ?   ?       ?      ? 
1 1 1    2   32   38 o   19.562   7.1352   4.3367   3.6310   4.3367   3.6310  ?   ?    19.562   7.1352  ?   ?       ?      ? 
1 1 1    2   32   39 o   19.704   6.0442   2.7710   2.9430   2.2427   3.1097   7.3054   9.1102   15.934   6.3971   23.474   10.257 -7.539299 12.08836 
1 1 1    2   32   40 o   16.763   4.7455   2.6357   2.3964   3.3355   2.8920   1.1021   4.2809   17.395   6.3656   16.130   7.0399 1.264101 9.491052 
1 1 1    2   32   41 o   37.764   4.6145   17.697   3.3388   13.687   4.6649   21.909   4.7807   32.144   7.4040   43.385   5.5096 -11.24058 9.229038 
1 1 1    2   32   42 o   20.023   4.4883   4.1808   2.5550  -1.1320   3.6437   9.3205   3.5838   13.046   6.0099   26.999   6.6677 -13.95260 8.976515 
1 1 1    2   33    0 o   22.818   7.5330   7.8102   5.3825   7.8102   5.3825   7.8102   5.3825   22.818   10.653   22.818   10.653 -0.000000 0.000000 
1 1 1    2   33    1 o   94.629   4.6253   90.468   8.7538   90.468   8.7538  ?   ?    94.629   4.6253  ?   ?       ?      ? 
1 1 1    2   33    2 o   32.636   7.6070   11.371   4.8782   11.371   4.8782  ?   ?    32.636   7.6070  ?   ?       ?      ? 
1 1 1    2   33    3 o   51.395   5.3259   27.964   4.2570   28.277   4.7914   26.791   9.2751   52.908   4.5281   49.881   9.6414 3.027557 10.65174 
1 1 1    2   33    4 o   59.074   4.3435   33.311   4.3186   31.537   4.8677   39.870   9.3594   55.890   4.3548   62.258   7.5166 -6.368057 8.686972 
1 1 1    2   33    5 o   40.888   4.9810   17.590   3.6568   17.835   4.4112   17.051   6.5382   41.930   5.2602   39.845   8.4601 2.084606 9.962057 
1 1 1    2   33    6 o  142.258   2.6576  203.760   7.5585  197.213   10.531  210.714   10.855  139.902   3.7638  144.614   3.7530 -4.712555 5.315207 
1 1 1    2   33    7 o   47.899   3.7481   23.645   3.5117   25.294   4.6167   21.380   5.4096   50.000   4.6167   45.799   5.9058 4.200821 7.496166 
1 1 1    2   33    8 o   63.653   3.0010   40.888   3.8151   40.145   5.2389   41.727   5.5668   63.052   4.1544   64.255   4.3318 -1.202908 6.001984 
1 1 1    2   33    9 o  121.421   2.6473  148.621   6.4237  148.251   8.9054  149.023   9.2748  121.282   3.6714  121.559   3.8149 -0.2774124 5.294569 
1 1 1    2   33   10 o   69.275   3.4792   50.025   4.5575   53.305   5.7089   44.260   7.5677   72.674   3.9278   65.877   5.7438 6.796997 6.958375 
1 1 1    2   33   11 f   66.852   3.8632   42.730   4.5053   40.041   5.1546   51.431   9.2727   62.945   4.0946   70.759   6.5523 -7.814545 7.726419 
1 1 1    2   33   12 o   33.523   3.9493   11.675   2.5762   13.027   3.6500   10.333   3.6367   35.778   5.1010   31.268   6.0306 4.509676 7.898612 
1 1 1    2   33   13 o  107.524   2.5179  116.731   5.4110  114.526   7.7487  118.830   7.5596  106.512   3.6375  108.537   3.4825 -2.025833 5.035762 
1 1 1    2   33   14 o   75.413   2.7345   58.019   4.0842   50.396   5.9002   65.032   5.6592   70.545   4.1819   80.282   3.5246 -9.737297 5.469065 
1 1 1    2   33   15 o  203.552   2.9370  419.616   11.956  422.398   16.993  416.888   16.825  204.216   4.1605  202.888   4.1465 1.327896 5.873922 
1 1 1    2   33   16 o  107.354   2.8499  117.021   6.0216  115.186   9.3454  118.323   7.8740  106.506   4.3873  108.203   3.6385 -1.697487 5.699746 
1 1 1    2   33   17 o   49.032   3.1793   24.611   3.0968   22.170   4.4798   26.846   4.2858   46.630   4.8036   51.435   4.1662 -4.804909 6.358588 
1 1 1    2   33   18 o   92.391   2.6075   86.444   4.8080   85.157   7.0006   87.593   6.6148   91.701   3.8171   93.081   3.5533 -1.380486 5.214942 
1 1 1    2   33   19 o   69.706   2.7105   49.228   3.7772   51.239   5.3822   47.277   5.3021   71.120   3.7839   68.292   3.8819 2.827690 5.421008 
1 1 1    2   33   20 o  110.399   2.5802  123.423   5.6799  136.485   8.1414  111.038   7.9279  116.143   3.5049  104.655   3.7876 11.48769 5.160470 
1 1 1    2   33   21 o   45.673   3.1091   20.954   2.8162   24.987   4.2851   17.888   3.7364   49.494   4.3288   41.851   4.4639 7.643543 6.218158 
1 1 1    2   33   22 f   68.427   3.1586   47.951   4.3225   47.437   6.1113   48.466   6.1146   68.052   4.4902   68.803   4.4436 -0.7511368 6.317230 
1 1 1    2   33   23 o   22.172   4.9632   5.0041   2.4415   4.0390   3.1501   6.4559   3.8638   19.965   6.6912   24.378   7.3322 -4.413418 9.926378 
1 1 1    2   33   24 o   38.155   3.7276   15.079   2.8292   17.330   4.1145   13.060   3.8966   40.913   5.0283   35.398   5.5040 5.515602 7.455103 
1 1 1    2   33   25 o   35.284   3.7028   13.030   2.5274   10.708   3.4578   15.694   3.7035   31.576   5.6824   38.993   4.7490 -7.416843 7.405571 
1 1 1    2   33   26 o   73.583   3.8160   56.719   5.6152   57.909   7.9822   55.554   7.9006   74.365   5.3669   72.801   5.4261 1.563789 7.631926 
1 1 1    2   33   27 f   81.127   4.3840   69.583   5.5435   69.296   6.1636   70.796   12.681   82.271   3.7459   79.982   7.9276 2.288109 8.768037 
1 1 1    2   33   28 f   47.797   4.2211   24.592   3.5548   24.839   4.1712   23.937   6.7948   48.993   4.2569   46.602   7.2903 2.391056 8.442134 
1 1 1    2   33   29 o   62.309   4.1503   46.746   4.4397   56.706   5.5154   28.413   7.4828   74.211   3.7160   50.407   7.4224 23.80481 8.300659 
1 1 1    2   33   30 o   51.452   4.2082   29.695   3.7852   31.174   4.4793   26.001   7.0788   54.799   4.0871   48.106   7.3575 6.692863 8.416460 
1 1 1    2   33   31 o   33.767   5.6188   14.237   3.7601   16.402   4.6689   10.241   6.3428   38.836   6.0110   28.697   9.4947 10.13883 11.23753 
1 1 1    2   33   32 o   42.534   4.9186   21.919   3.4665   23.583   4.0842   17.631   6.5556   47.402   4.3081   37.667   8.8437 9.735180 9.837188 
1 1 1    2   33   33 o   29.124   5.5004   10.296   2.9697   10.471   3.3836   9.7098   6.1963   30.602   5.7401   27.647   9.3844 2.955818 11.00072 
1 1 1    2   33   34 o   24.522   5.7282   7.1462   3.0231   7.0357   3.4959   7.4740   6.0203   24.348   6.8768   24.696   9.1630 -0.3477783 11.45645 
1 1 1    2   33   35 o   34.932   5.9300   13.491   3.2779   12.435   3.5791   18.983   8.1632   33.680   5.3134   36.185   10.603 -2.505074 11.86002 
1 1 1    2   33   36 o   32.455   4.4615   12.284   2.8058   13.162   3.7538   11.172   4.2236   34.529   5.4357   30.381   7.0762 4.148064 8.922938 
1 1 1    2   33   37 o   40.094   3.6086   17.739   2.8843   16.350   4.0983   19.103   4.0600   38.359   5.3419   41.830   4.8530 -3.470150 7.217171 
1 1 1    2   33   38 o   35.098   4.2909   14.704   2.8806   11.777   4.1566   17.409   3.9957   30.710   6.9316   39.486   5.0596 -8.776543 8.581734 
1 1 1    2   33   39 o   26.786   5.1878   9.2288   2.8600   9.2151   4.0539   9.2423   4.0355   26.753   7.3527   26.819   7.3206 -0.6621742E-01 10.37565 
1 1 1    2   33   40 o   17.979   4.7456   2.3914   2.4145  -0.3597   2.9928   7.5198   4.0862   12.561   5.6574   23.396   7.6208 -10.83469 9.491241 
1 1 1    2   33   41 o   33.112   4.5485   12.999   2.9196   9.7182   3.7629   17.963   4.6280   27.403   6.8721   38.822   5.9606 -11.41902 9.096917 
1 1 1    2   34    0 o  105.765   3.2169  113.155   9.5850  113.155   9.5850  113.155   9.5850  105.765   4.5494  105.765   4.5494 -0.000000 0.000000 
1 1 1    2   34    1 o   66.261   4.7064   45.049   6.2298   45.078   8.6098   45.017   9.0254   66.325   6.4907   66.197   6.8171 0.1271973 9.412822 
1 1 1    2   34    2 o   68.726   4.0389   50.534   4.8472   43.024   9.1257   53.485   5.7209   64.650   7.0578   72.803   3.9291 -8.152802 8.077770 
1 1 1    2   34    3 o   36.026   5.7882   13.582   3.9404   15.558   6.6714   12.523   4.8831   37.835   8.9461   34.217   7.3471 3.618233 11.57636 
1 1 1    2   34    4 o   27.100   5.8912   8.2922   3.5167   2.2179   7.4028   10.062   3.9964   23.464   9.7004   30.736   6.6877 -7.271330 11.78237 
1 1 1    2   34    5 o   91.005   2.6723   83.588   4.8611   86.339   6.8486   80.794   6.9008   92.531   3.7007   89.479   3.8561 3.052628 5.344616 
1 1 1    2   34    6 o   77.798   2.6656   61.383   4.1187   57.884   6.0892   64.333   5.5919   75.696   4.0221   79.900   3.4993 -4.203514 5.331280 
1 1 1    2   34    7 o   80.784   2.5376   65.878   4.0866   64.936   6.0019   66.693   5.5799   80.215   3.7411   81.352   3.4295 -1.136955 5.075163 
1 1 1    2   34    8 o  108.410   2.8690  121.214   5.8099  112.004   10.018  125.881   7.1317  105.014   4.7700  111.806   3.1893 -6.792389 5.738003 
1 1 1    2   34    9 o   30.368   5.1774   9.9782   3.0763   10.237   4.0005   9.6036   4.8123   30.942   6.6554   29.795   7.9326 1.147055 10.35477 
1 1 1    2   34   10 o   34.630   5.0122   12.747   3.3126   12.303   4.3033   13.393   5.1899   34.023   6.5581   35.237   7.5816 -1.214039 10.02444 
1 1 1    2   34   11 o   85.259   3.1722   75.988   5.0711   80.946   6.2987   66.852   8.5495   89.569   3.5161   80.948   5.2808 8.621155 6.344312 
1 1 1    2   34   12 o   78.939   3.8884   62.233   5.3358   60.746   6.1452   66.786   10.756   77.487   3.9653   80.392   6.6899 -2.905052 7.776755 
1 1 1    2   34   13 o   74.876   3.2641   57.295   4.7025   58.084   5.9210   55.947   7.7389   75.754   3.9080   73.998   5.2291 1.756783 6.528132 
1 1 1    2   34   14 o   82.462   3.0477   69.902   4.8577   72.618   6.1987   65.580   7.8199   84.741   3.6575   80.183   4.8762 4.557381 6.095472 
1 1 1    2   34   15 o   47.851   3.6213   22.165   3.3186   19.393   4.0496   27.833   5.7908   43.635   4.6403   52.068   5.5609 -8.432850 7.242588 
1 1 1    2   34   16 o   40.706   4.0549   16.419   3.1927   14.734   3.9597   19.549   5.3973   37.931   5.2196   43.480   6.2067 -5.548656 8.109715 
1 1 1    2   34   17 o   49.850   3.9008   25.461   3.7559   25.212   4.7275   25.888   6.1844   49.695   4.7565   50.005   6.1838 -0.3097878 7.801507 
1 1 1    2   34   18 o   29.453   5.2641   8.7474   3.0369   6.5556   3.7674   12.814   5.1317   24.698   7.1924   34.208   7.6885 -9.509480 10.52817 
1 1 1    2   34   19 o   49.602   4.4362   28.534   3.7770   34.139   4.7312   18.686   6.2716   57.909   4.0851   41.296   7.8761 16.61290 8.872475 
1 1 1    2   34   20 o   50.892   5.0717   26.157   4.5809   24.647   5.3064   30.575   9.0760   48.783   5.4387   53.002   8.5620 -4.218529 10.14336 
1 1 1    2   34   21 o   56.358   5.2524   33.438   5.6057   32.353   6.8648   35.611   9.7116   55.568   6.1769   57.148   8.4968 -1.580502 10.50477 
1 1 1    2   34   22 o  111.784   3.0148  129.318   6.4850  132.953   8.2033  123.259   10.589  114.297   3.5886  109.271   4.8455 5.026100 6.029665 
1 1 1    2   34   23 o   58.333   3.4576   34.664   3.7790   33.719   4.5779   36.684   6.6953   57.425   3.9860   59.241   5.6509 -1.816441 6.915227 
1 1 1    2   34   24 o   65.213   3.8031   47.468   4.4773   53.355   5.5200   36.146   7.6549   72.229   3.8212   58.197   6.5767 14.03224 7.606197 
1 1 1    2   34   25 o   25.038   6.1995   6.2923   4.0130   3.0286   5.5580   9.8469   5.8003   20.966   8.4962   29.109   9.0305 -8.143587 12.39898 
1 1 1    2   34   26 o   49.303   5.7714   30.946   4.1473   33.398   4.6644   21.692   9.0624   56.942   4.0957   41.663   10.792 15.27854 11.54288 
1 1 1    2   34   27 o   81.064   3.2019   69.953   4.9120   73.677   6.1466   63.372   8.1711   84.700   3.6285   77.428   5.2766 7.272339 6.403763 
1 1 1    2   34   28 o   40.406   4.1385   16.372   3.1918   13.778   3.8715   21.876   5.6397   35.975   5.3808   44.836   6.2892 -8.860943 8.276942 
1 1 1    2   34   29 o   56.671   3.5380   33.908   3.8074   33.813   4.7086   34.088   6.4714   57.047   4.1270   56.295   5.7478 0.7522621 7.075933 
1 1 1    2   34   30 o   55.839   3.1923   32.844   3.5423   32.537   5.2966   33.094   4.7647   55.436   4.7772   56.243   4.2358 -0.8070869 6.384667 
1 1 1    2   34   31 o   13.792   4.1532   0.4130   2.0355   1.1483   2.7280  -0.5103   3.0571   14.430   5.9159   13.154   5.8307 1.275744 8.306376 
1 1 1    2   34   32 o   27.125   4.3820   8.3797   2.3345   10.077   3.4142   6.8896   3.1992   29.876   5.9247   24.375   6.4580 5.500572 8.763963 
1 1 1    2   34   33 o   19.160   4.0242   3.0345   2.0550   7.9913   3.0729  -0.9758   2.7640   26.379   5.9639   11.942   5.4044 14.43776 8.048302 
1 1 1    2   34   34 f   64.735   3.3217   46.360   4.1507   53.068   5.5168   37.610   6.3010   71.015   3.8843   58.455   5.3897 12.56002 6.643497 
1 1 1    2   34   35 o   19.329   4.4964   3.4289   2.4172  -0.8026   3.4211   7.6470   3.4157   13.392   6.0392   25.266   6.6633 -11.87372 8.992835 
1 1 1    2   34   36 o   19.037   4.8485   4.1168   2.3873   4.8036   3.2150   3.2726   3.5642   20.122   6.7598   17.951   6.9526 2.170918 9.697079 
1 1 1    2   34   37 o   32.315   4.2324   12.478   2.6320   15.435   3.6896   9.4136   3.7557   37.247   4.9528   27.383   6.8646 9.864187 8.464793 
1 1 1    2   34   38 o   21.332   5.1047   5.6110   2.5652   6.6539   3.9879   4.8749   3.3502   22.666   7.5286   19.997   6.8959 2.668781 10.20948 
1 1 1    2   34   39 o   34.492   4.7604   14.604   3.0802   16.925   5.0789   13.254   3.8739   36.009   7.3070   32.976   6.1035 3.032928 9.520710 
1 1 1    2   34   40 f   20.727   5.0949   5.6010   2.6860   3.7157   3.9167   7.2749   3.6905   18.116   7.2146   23.338   7.1958 -5.222246 10.18974 
1 1 1    2   35    0 o   59.938   4.2332   37.437   7.0465   37.437   7.0465   37.437   7.0465   59.938   5.9867   59.938   5.9867 -0.000000 0.000000 
1 1 1    2   35    1 o   65.615   3.2177   44.718   4.1205   35.919   6.0789   52.196   5.6044   59.375   5.1191   71.855   3.8998 -12.47964 6.435352 
1 1 1    2   35    2 o   49.505   3.3484   24.878   3.3108   23.120   4.6083   26.753   4.7597   47.683   4.8322   51.327   4.6366 -3.644112 6.696879 
1 1 1    2   35    3 o   87.896   2.7512   78.061   4.8313   83.148   6.9166   73.215   6.7514   90.710   3.8125   85.082   3.9676 5.627701 5.502423 
1 1 1    2   35    4 o   34.178   4.7161   13.101   3.1166   6.6634   4.5326   18.874   4.2923   25.298   8.0076   43.058   4.9843 -17.76003 9.432100 
1 1 1    2   35    5 o   71.972   4.2736   54.440   5.3657   50.458   10.352   55.903   6.2743   69.653   7.4310   74.290   4.2229 -4.636261 8.547118 
1 1 1    2   35    6 o   88.499   3.6078   78.941   5.3652   81.406   11.258   78.217   6.1027   88.941   6.3292   88.057   3.4652 0.8836975 7.215662 
1 1 1    2   35    7 o   48.629   4.8889   26.019   3.7948   22.524   7.7481   27.122   4.3525   45.513   8.8270   51.744   4.2059 -6.230190 9.777748 
1 1 1    2   35    8 o  123.415   3.6462  158.803   7.2712  149.391   15.718  161.365   8.2016  120.301   6.5327  126.529   3.2410 -6.227608 7.292446 
1 1 1    2   35    9 o   21.591   5.7909   3.8484   3.1690   2.0847   6.4837   4.4020   3.6324   21.989   9.0836   21.194   7.1852 0.7946835 11.58182 
1 1 1    2   35   10 o   36.811   4.3159   14.614   2.9935   12.026   4.6073   16.504   3.9379   33.394   7.1102   40.228   4.8944 -6.834206 8.631895 
1 1 1    2   35   11 o   77.902   2.9658   61.826   4.5432   60.279   7.0524   62.923   5.9399   76.955   4.5821   78.850   3.7666 -1.894493 5.931544 
1 1 1    2   35   12 o   79.732   3.0117   63.214   4.7383   72.950   7.4861   56.707   6.1202   84.699   4.4192   74.765   4.0930 9.934464 6.023482 
1 1 1    2   35   13 o   72.858   3.0448   53.821   4.3693   53.205   5.6909   54.706   6.8193   72.450   3.9275   73.266   4.6537 -0.8164139 6.089537 
1 1 1    2   35   14 o   65.243   2.8473   43.135   3.7125   44.884   5.3784   41.543   5.1309   66.501   4.0439   63.985   4.0094 2.515198 5.694598 
1 1 1    2   35   15 o   65.792   2.7989   43.745   3.6749   47.097   5.4120   40.877   5.0060   68.117   3.9726   63.467   3.9438 4.650154 5.597734 
1 1 1    2   35   16 o   46.843   3.3288   22.456   3.0857   26.834   4.4556   18.422   4.2775   51.312   4.3417   42.375   5.0472 8.936752 6.657606 
1 1 1    2   35   17 o   88.860   3.1937   80.785   5.6756   81.034   8.0617   80.540   7.9919   88.990   4.5296   88.730   4.5035 0.2600174 6.387362 
1 1 1    2   35   18 o   92.789   3.1689   88.195   5.8801   88.999   8.3956   87.421   8.2380   93.193   4.5044   92.386   4.4585 0.8074722 6.337826 
1 1 1    2   35   19 o   38.970   4.3683   15.936   3.2487   21.181   4.8701   11.731   4.3607   45.202   5.3871   32.739   6.8781 12.46341 8.736640 
1 1 1    2   35   20 o   44.769   3.3780   20.560   3.0117   23.404   4.4271   18.111   4.1090   47.672   4.6433   41.866   4.9074 5.806736 6.755907 
1 1 1    2   35   21 o   64.735   2.7833   42.828   3.6034   42.734   5.1177   42.920   5.0745   64.658   3.9575   64.813   3.9147 -0.1554031 5.566614 
1 1 1    2   35   22 o   62.557   2.9202   40.283   3.6354   44.664   5.1301   35.864   5.1523   66.077   3.8819   59.036   4.3637 7.040749 5.840466 
1 1 1    2   35   23 o   60.081   2.9453   37.156   3.5382   38.291   5.0225   36.037   4.9853   61.013   4.1159   59.149   4.2141 1.863419 5.890660 
1 1 1    2   35   24 o   44.649   4.0695   20.394   3.3675   22.964   6.1606   19.298   4.0215   46.174   6.6711   43.125   4.6626 3.048798 8.139052 
1 1 1    2   35   25 o   31.378   4.2577   10.871   2.5783   11.795   3.4284   9.6678   3.9115   33.488   5.1189   29.269   6.8050 4.219704 8.515369 
1 1 1    2   35   26 o   70.656   2.9933   52.097   4.1601   53.324   5.4578   50.395   6.4268   71.913   3.7947   69.400   4.6303 2.513573 5.986617 
1 1 1    2   35   27 o   14.830   4.2165   1.3026   1.9444   2.1051   2.7312   0.4779   2.7687   15.932   6.1057   13.729   5.8170 2.203138 8.433031 
1 1 1    2   35   28 o   56.721   3.7600   34.328   3.8913   34.347   4.6549   34.284   7.0910   57.497   4.0479   55.944   6.3376 1.553589 7.520005 
1 1 1    2   35   29 o   13.417   4.0409   0.2846   1.9219   1.1736   2.8045  -0.5026   2.6391   14.601   5.9943   12.233   5.4206 2.368307 8.081729 
1 1 1    2   35   30 o   23.002   4.3817   6.3750   2.2273   8.5768   2.8698   3.0393   3.5323   27.854   5.3420   18.150   6.9470 9.704065 8.763448 
1 1 1    2   35   31 o   20.305   4.7424   4.5349   2.3331   2.7352   3.3010   6.3313   3.2980   17.358   6.6975   23.251   6.7159 -5.893345 9.484715 
1 1 1    2   35   32 o   23.713   4.5317   6.6687   2.2236   7.6146   3.0239   5.5548   3.2813   25.691   5.9898   21.734   6.8021 3.956367 9.063462 
1 1 1    2   35   33 o   43.394   4.0498   20.961   3.3961   21.096   5.5334   20.880   4.3015   42.907   6.4482   43.882   4.9013 -0.9753265 8.099503 
1 1 1    2   35   34 o   16.577   4.4543   1.3497   2.4154  -2.8096   3.4417   5.3868   3.3907   11.870   5.5830   21.283   6.9421 -9.413037 8.908566 
1 1 1    2   35   35 o   31.178   4.7248   11.780   2.8561   12.194   4.0340   11.363   4.0444   31.847   6.5579   30.509   6.8036 1.337841 9.449626 
1 1 1    2   35   36 o   13.816   4.2974  -0.1233   2.3177  -1.5291   3.0795   1.7134   3.5199   11.882   5.4931   15.750   6.6103 -3.868563 8.594769 
1 1 1    2   35   37 o   49.105   3.4967   26.629   3.4140   30.879   5.0858   23.143   4.6060   52.766   4.8192   45.445   5.0677 7.320934 6.993312 
1 1 1    2   35   38 o   20.966   4.9646   5.4398   2.5215   8.0090   3.8225   3.4606   3.3549   24.445   7.2810   17.488   6.7511 6.957132 9.929245 
1 1 1    2   35   39 o   33.883   4.7608   14.552   3.0863   13.946   4.9026   14.951   3.9722   32.001   7.7346   35.765   5.5531 -3.764122 9.521614 
1 1 1    2   36    0 o   12.488   5.6492   0.6935   4.3246   0.6935   4.3246   0.6935   4.3246   12.488   7.9891   12.488   7.9891 -0.000000 0.000000 
1 1 1    2   36    1 o   81.790   3.5052   68.199   5.7322   70.475   8.1871   66.010   8.0282   83.139   4.9238   80.441   4.9901 2.697708 7.010350 
1 1 1    2   36    2 o   16.387   4.7115  -0.0266   2.6802   3.5346   3.8037  -3.5380   3.7771   20.059   7.3043   12.715   5.9532 7.344196 9.423036 
1 1 1    2   36    3 o   33.185   4.8302   11.800   3.0988   11.179   4.2978   12.473   4.4721   32.238   6.8696   34.132   6.7921 -1.894478 9.660490 
1 1 1    2   36    4 o  125.434   2.6214  159.161   6.5746  154.830   9.2875  163.513   9.3082  123.705   3.7539  127.163   3.6599 -3.458046 5.242784 
1 1 1    2   36    5 o   40.606   3.8831   16.910   3.1530   17.275   4.4633   16.546   4.4547   41.054   5.4359   40.158   5.5465 0.8958855 7.766114 
1 1 1    2   36    6 o   60.426   2.9976   36.935   3.6131   33.399   4.9583   40.937   5.2757   57.336   4.3239   63.517   4.1530 -6.180138 5.995285 
1 1 1    2   36    7 o   31.509   4.6519   10.548   2.8082   11.358   4.3519   9.9706   3.6759   32.464   6.9090   30.555   6.2312 1.909056 9.303823 
1 1 1    2   36    8 o   38.192   4.0813   15.470   2.9776   12.493   4.3204   18.163   4.1094   34.199   6.5503   42.185   4.8706 -7.986553 8.162652 
1 1 1    2   36    9 o   69.267   3.3555   50.723   4.4121   42.328   7.1177   55.962   5.6226   64.194   5.5439   74.340   3.7817 -10.14592 6.710906 
1 1 1    2   36   10 o   26.959   5.8643   7.1416   3.3450   10.358   5.7852   5.5266   4.0997   30.692   8.9046   23.227   7.6334 7.464481 11.72864 
1 1 1    2   36   11 o   26.170   6.0266   7.4056   3.6049   4.4223   6.6023   8.6727   4.3029   24.128   9.4383   28.213   7.4964 -4.084391 12.05313 
1 1 1    2   36   12 o   54.931   5.4731   34.952   4.4672   27.818   9.6966   36.874   5.0332   49.643   10.117   60.219   4.1791 -10.57607 10.94621 
1 1 1    2   36   13 f   80.343   4.2544   68.954   5.5755   63.241   11.769   70.608   6.3311   77.269   7.6156   83.417   3.7948 -6.148262 8.508740 
1 1 1    2   36   14 o   98.838   4.3742   0.0000   0.0000  ?   ?    99.777   8.6468  ?   ?    98.838   4.3742      ?      ? 
1 1 1    2   36   15 o   25.510   5.6168   7.0575   3.1609   7.1716   4.2525   6.9165   4.7251   25.638   7.6884   25.382   8.1903 0.2564964 11.23356 
1 1 1    2   36   16 o   95.202   3.7738   91.962   6.9386  101.035   11.622   86.937   8.6490   98.414   5.9048   91.990   4.7011 6.424675 7.547618 
1 1 1    2   36   17 o   34.311   4.9789   12.946   3.2945   12.597   4.8514   13.246   4.4881   33.723   7.3949   34.899   6.6687 -1.175816 9.957766 
1 1 1    2   36   18 o   59.112   3.2150   35.760   3.7523   37.200   5.8341   34.744   4.9003   60.001   4.8617   58.223   4.2082 1.778763 6.429993 
1 1 1    2   36   19 o   66.549   3.2574   46.527   4.2149   40.931   6.5298   50.524   5.5185   62.783   5.2003   70.315   3.9241 -7.532391 6.514771 
1 1 1    2   36   20 o   80.553   2.9585   66.291   4.7197   69.133   7.2566   64.208   6.2134   81.913   4.4295   79.193   3.9229 2.720108 5.916910 
1 1 1    2   36   21 o   15.476   4.4089   1.2430   2.1444   0.0888   3.0513   2.3694   3.0142   14.010   6.0265   16.942   6.4369 -2.932192 8.817797 
1 1 1    2   36   22 o   49.891   3.3276   26.116   3.2810   22.862   4.7964   28.977   4.4981   46.768   5.1279   53.015   4.2423 -6.247108 6.655245 
1 1 1    2   36   23 o   55.870   4.4299   31.531   4.1000   37.497   8.9893   29.964   4.6071   57.949   7.7562   53.792   4.2823 4.157490 8.859854 
1 1 1    2   36   24 o   90.841   2.9184   84.320   5.2549   94.452   8.1209   77.022   6.8923   95.368   4.2576   86.314   3.9926 9.054802 5.836812 
1 1 1    2   36   25 f   33.462   4.2939   12.385   2.7897   14.018   3.8996   10.673   3.9926   36.272   5.3754   30.652   6.6975 5.620623 8.587859 
1 1 1    2   36   26 o   87.653   2.9306   78.728   5.0599   86.372   8.0075   73.647   6.5284   90.930   4.4032   84.377   3.8686 6.552917 5.861214 
1 1 1    2   36   27 o   24.365   5.6714   6.9669   3.0122   7.2643   3.4647   6.0462   6.0961   25.049   6.7590   23.680   9.1089 1.368738 11.34272 
1 1 1    2   36   28 o   21.229   4.7694   5.0155   2.2729   4.2489   3.0380   5.9903   3.4256   19.677   6.5710   22.780   6.9145 -3.103737 9.538802 
1 1 1    2   36   29 o   43.136   3.5345   20.003   3.0341   18.320   4.3617   21.581   4.2234   41.197   5.2936   45.075   4.6849 -3.877304 7.068980 
1 1 1    2   36   30 o   75.338   3.2944   60.882   4.9087   71.144   6.9748   50.810   6.9095   82.062   4.2497   68.614   5.0351 13.44810 6.588750 
1 1 1    2   36   31 o   38.797   4.4620   17.274   3.3211   21.030   4.7657   13.728   4.6307   43.714   5.4510   33.879   7.0657 9.835228 8.923980 
1 1 1    2   36   32 o   12.603   3.7966   0.1824   1.7536   1.4331   2.3744  -1.3182   2.6009   14.019   5.6058   11.187   5.1217 2.831554 7.593235 
1 1 1    2   36   33 o   18.993   4.8519   3.8052   2.4494   2.0770   3.4100   5.6471   3.5205   16.343   6.6429   21.642   7.0737 -5.299196 9.703848 
1 1 1    2   36   34 o   31.676   4.4182   11.591   2.7304   15.671   4.1666   8.5203   3.6146   37.157   5.6067   26.194   6.8299 10.96342 8.836472 
1 1 1    2   36   35 o   34.628   4.4326   14.388   2.9559   11.280   4.2001   17.438   4.1606   29.893   7.1176   39.363   5.2849 -9.470074 8.865123 
1 1 1    2   36   36 o   17.498   4.6887   3.3166   2.4030   4.8551   3.0602   0.8422   3.8808   19.802   6.5951   15.194   6.6664 4.607932 9.377373 
1 1 1    2   36   37 o   25.232   4.5648   8.0098   2.3196   7.0407   3.1853   9.1040   3.3845   23.496   6.5411   26.968   6.3690 -3.472620 9.129626 
1 1 1    2   36   38 o   39.422   3.6575   17.870   2.8825   17.428   4.0908   18.305   4.0622   38.845   5.2655   39.999   5.0779 -1.153404 7.315086 
1 1 1    2   37    0 o   80.885   2.8539   66.383   6.4944   66.383   6.4944   66.383   6.4944   80.885   4.0360   80.885   4.0360 -0.000000 0.000000 
1 1 1    2   37    1 o   79.752   3.5016   64.698   5.5697   71.693   8.1726   58.632   7.6108   83.784   4.8772   75.720   5.0256 8.064125 7.003124 
1 1 1    2   37    2 o   37.193   4.7098   13.727   3.3342   21.060   5.4274   9.2823   4.2255   45.164   6.0085   29.222   7.2545 15.94231 9.419643 
1 1 1    2   37    3 o   67.896   2.8930   46.685   3.9111   53.097   5.6759   40.889   5.3968   72.366   3.9217   63.427   4.2543 8.938755 5.786092 
1 1 1    2   37    4 o  110.837   2.6786  124.499   5.9338  125.723   8.2671  123.198   8.5221  111.428   3.7096  110.245   3.8651 1.183205 5.357241 
1 1 1    2   37    5 o  107.353   2.6513  116.732   5.6918  117.601   8.1191  115.893   7.9815  107.739   3.7680  106.967   3.7308 0.7713852 5.302508 
1 1 1    2   37    6 o  104.380   2.6419  110.333   5.5139  112.510   7.9047  108.269   7.6952  105.377   3.7507  103.382   3.7217 1.994896 5.283823 
1 1 1    2   37    7 o   85.579   2.9802   74.153   5.0415   72.377   6.6090   76.625   7.7969   84.458   3.9126   86.700   4.4965 -2.242203 5.960445 
1 1 1    2   37    8 o   56.832   3.5640   32.849   4.0071   31.437   5.2473   34.824   6.2066   55.461   4.7307   58.203   5.3319 -2.741982 7.128004 
1 1 1    2   37    9 o   69.299   3.5948   49.369   4.6384   49.497   5.6269   49.099   8.1934   69.772   4.0323   68.826   5.9523 0.9460831 7.189542 
1 1 1    2   37   10 o   58.092   3.4330   34.541   3.9172   34.203   5.0741   35.040   6.1626   57.876   4.3836   58.307   5.2846 -0.4309387 6.866020 
1 1 1    2   37   11 o   59.515   3.4635   36.492   4.0551   35.974   6.3000   36.859   5.2986   59.000   5.3390   60.030   4.4134 -1.030029 6.926982 
1 1 1    2   37   12 f   38.140   4.2789   15.205   3.2619   14.766   4.6441   15.632   4.5824   37.561   6.1820   38.719   5.9175 -1.158119 8.557714 
1 1 1    2   37   13 o   76.568   3.4666   60.025   5.2902   53.796   7.2002   67.332   7.7984   72.240   4.9836   80.897   4.8200 -8.656822 6.933114 
1 1 1    2   37   14 o   66.902   4.7510   46.470   5.8393   49.791   10.723   45.070   6.9623   67.857   7.9008   65.948   5.2786 1.909180 9.501954 
1 1 1    2   37   15 o   34.270   5.1729   12.784   3.2915   13.753   5.6764   12.294   4.0400   34.840   8.2612   33.701   6.2281 1.138668 10.34588 
1 1 1    2   37   16 o   18.780   5.2354   2.3580   3.0265  -1.3745   5.2592   4.2060   3.7006   16.945   7.5699   20.615   7.2341 -3.670158 10.47076 
1 1 1    2   37   17 o   44.164   4.2932   19.487   3.6363   24.429   6.3178   17.039   4.4466   47.932   6.5905   40.396   5.5038 7.535629 8.586390 
1 1 1    2   37   18 o   21.239   5.4613   4.4564   2.9506   2.6832   5.3452   5.2336   3.5386   20.431   8.3127   22.046   7.0852 -1.614971 10.92252 
1 1 1    2   37   19 o   15.680   4.8560   0.0197   2.7541  -4.3763   5.7002   1.3583   3.1456   15.634   7.3189   15.726   6.3842 -0.9244823E-01 9.712046 
1 1 1    2   37   20 o   72.003   3.3662   52.735   4.6884   58.473   7.8348   49.534   5.8517   74.696   5.2445   69.311   4.2213 5.385361 6.732332 
1 1 1    2   37   21 o   17.249   5.2939  -1.6623   2.9659   4.6796   6.1387  -3.5935   3.3875   22.943   9.0651   11.556   5.4702 11.38731 10.58773 
1 1 1    2   37   22 o   57.337   3.7081   33.849   4.0302   37.821   7.0502   31.921   4.9119   59.318   5.9427   55.356   4.4367 3.962437 7.416200 
1 1 1    2   37   23 f   47.081   3.5716   23.756   3.3093   26.343   4.4888   20.675   4.8981   50.206   4.4704   43.957   5.5714 6.249027 7.143211 
1 1 1    2   37   24 o   58.727   3.1887   35.789   3.6929   34.326   4.7977   37.917   5.7847   57.453   4.1753   60.002   4.8205 -2.548798 6.377322 
1 1 1    2   37   25 o   41.500   3.6124   18.253   2.9854   17.341   4.0056   19.392   4.4776   40.415   4.9555   42.585   5.2574 -2.169178 7.224723 
1 1 1    2   37   26 o   15.369   4.9137  -0.4433   2.6909  -0.2653   3.0242  -1.1199   5.8960   13.336   5.8678   17.402   7.8834 -4.065293 9.827428 
1 1 1    2   37   27 o   12.258   3.8782  -0.8833   1.9413  -1.5829   2.5648   0.0551   2.9706   10.972   5.0493   13.545   5.8877 -2.573378 7.756371 
1 1 1    2   37   28 o   48.977   3.4580   24.737   3.3187   32.749   5.2807   19.507   4.2665   55.365   4.7690   42.589   5.0089 12.77595 6.916095 
1 1 1    2   37   29 o   19.287   4.8022   4.0765   2.3440   2.9704   3.4341   5.0414   3.2073   17.722   6.8326   20.852   6.7498 -3.129675 9.604352 
1 1 1    2   37   30 o   33.754   4.1318   12.855   2.7309   12.233   3.7822   13.533   3.9472   32.618   6.0242   34.890   5.6566 -2.271664 8.263659 
1 1 1    2   37   31 o   19.139   4.2748   3.1654   1.8767   1.2114   2.2737   7.3419   3.3240   13.488   5.4473   24.790   6.5896 -11.30186 8.549560 
1 1 1    2   37   32 o   40.124   3.6706   18.070   2.8844   15.109   4.2349   20.632   3.9394   36.534   5.7958   43.713   4.5060 -7.178493 7.341297 
1 1 1    2   37   33 o   24.917   4.8273   7.7903   2.4755   7.8279   3.4162   7.7488   3.5923   25.081   6.6864   24.754   6.9644 0.3263855 9.654600 
1 1 1    2   37   34 o   64.773   3.2094   44.062   4.0656   59.395   6.4231   33.812   5.2516   74.066   4.3360   55.479   4.7329 18.58727 6.418852 
1 1 1    2   37   35 o   39.172   3.6212   17.432   2.8220   15.299   3.9144   19.739   4.0719   36.445   5.3704   41.900   4.8591 -5.455402 7.242379 
1 1 1    2   37   36 o   18.286   4.9563   3.8872   2.5096   3.5942   3.2610   4.3127   3.9301   17.668   6.7004   18.904   7.3051 -1.235977 9.912597 
1 1 1    2   37   37 o   18.184   4.9168   3.9628   2.5272   4.9315   3.5746   2.9949   3.5732   19.503   7.0830   16.864   6.8213 2.639071 9.833525 
1 1 1    2   38    0 o   49.028   4.4259   25.674   5.9762   25.674   5.9762   25.674   5.9762   49.028   6.2592   49.028   6.2592 -0.000000 0.000000 
1 1 1    2   38    1 o  154.429   3.0469  244.434   9.2012  249.234   11.904  237.309   14.503  156.658   3.7992  152.199   4.7645 4.459229 6.093808 
1 1 1    2   38    2 o   48.484   4.2571   24.133   4.0950   28.827   6.1502   20.394   5.4886   52.724   5.8325   44.243   6.2028 8.481468 8.514260 
1 1 1    2   38    3 o   54.256   3.4115   30.192   3.7003   30.310   5.3146   30.080   5.1550   54.340   4.8901   54.171   4.7581 0.1694984 6.822939 
1 1 1    2   38    4 o  107.279   2.6124  116.895   5.6032  113.587   7.9293  120.196   7.9190  105.738   3.7495  108.820   3.6385 -3.082481 5.224711 
1 1 1    2   38    5 o   83.198   2.7064   70.409   4.5019   68.263   6.3562   72.570   6.3771   81.906   3.8802   84.490   3.7739 -2.583374 5.412778 
1 1 1    2   38    6 o   59.488   3.0820   36.416   3.6425   39.809   5.0504   32.736   5.2586   62.488   4.0411   56.489   4.6545 5.998978 6.164023 
1 1 1    2   38    7 o   54.187   3.4714   29.669   3.7255   26.202   4.8750   34.537   5.7763   50.476   4.8290   57.898   4.9883 -7.421364 6.942814 
1 1 1    2   38    8 o   60.369   3.8615   37.880   4.6336   42.868   6.5887   32.998   6.5177   64.445   5.1119   56.294   5.7890 8.150860 7.722941 
1 1 1    2   38    9 o   39.016   4.5491   15.740   3.4202   20.174   5.3471   12.670   4.4495   43.910   6.0887   34.122   6.7605 9.788357 9.098172 
1 1 1    2   38   10 o   46.020   4.9322   23.385   4.2750   26.985   5.7231   18.840   6.4302   50.916   5.6201   41.123   8.1068 9.793159 9.864376 
1 1 1    2   38   11 o   55.461   4.1595   29.531   4.1644   26.353   4.8295   38.747   8.2232   50.554   4.7766   60.367   6.8110 -9.812626 8.318979 
1 1 1    2   38   12 o   40.145   5.1127   18.225   3.7322   19.647   4.6136   15.533   6.3488   43.469   5.3068   36.822   8.7404 6.647274 10.22534 
1 1 1    2   38   13 o   20.973   5.1203   3.6527   2.6786   1.4671   3.4057   7.1981   4.3375   16.414   6.6510   25.531   7.7868 -9.117863 10.24059 
1 1 1    2   38   14 o   21.218   5.4867   4.2755   3.0511   5.0768   3.9831   3.1375   4.7464   22.129   7.5240   20.307   7.9877 1.821884 10.97335 
1 1 1    2   38   15 o   65.704   3.2242   43.699   4.1894   38.641   5.4506   50.999   6.5488   61.202   4.4530   70.206   4.6640 -9.004250 6.448392 
1 1 1    2   38   16 o   78.751   2.8254   63.806   4.4412   66.864   6.2019   60.587   6.3628   80.770   3.8392   76.731   4.1462 4.039658 5.650716 
1 1 1    2   38   17 o   19.918   5.1441   3.7723   2.6469   3.7083   4.1106   3.8177   3.4595   20.161   7.5534   19.675   6.9854 0.4860802 10.28830 
1 1 1    2   38   18 o   47.382   3.7273   23.741   3.4771   24.597   4.5920   22.591   5.3235   48.615   4.7228   46.149   5.7678 2.466766 7.454654 
1 1 1    2   38   19 o   53.286   3.1399   29.524   3.3460   29.638   4.7063   29.407   4.7579   53.406   4.4061   53.166   4.4746 0.2403336 6.279808 
1 1 1    2   38   20 o   58.597   3.7487   37.311   4.1301   33.354   6.9116   39.508   5.1508   55.485   6.2284   61.710   4.1734 -6.225628 7.497320 
1 1 1    2   38   21 o   32.912   5.3188   13.229   3.3899   9.7280   5.7907   15.054   4.1812   28.324   9.0597   37.500   5.5749 -9.176144 10.63753 
1 1 1    2   38   22 o   19.883   5.5028   3.3744   2.9819   3.8065   5.4364   3.1884   3.5663   21.179   8.4767   18.587   7.0193 2.591505 11.00566 
1 1 1    2   38   23 o   46.293   4.4062   23.180   4.0493   26.386   6.2017   20.796   5.3462   48.980   6.3309   43.607   6.1300 5.372959 8.812326 
1 1 1    2   38   24 o   29.071   5.7024   9.8211   3.1859   11.382   6.0491   9.2219   3.7479   29.928   9.2095   28.214   6.7271 1.713875 11.40482 
1 1 1    2   38   25 o   47.770   5.3270   26.509   4.9164   22.230   6.8549   31.042   7.0551   42.930   8.2794   52.610   6.7051 -9.680347 10.65396 
1 1 1    2   38   26 o   16.123   4.7389   1.0708   2.7400  -6.3454   5.6279   3.3747   3.1368   14.059   6.7707   18.187   6.6321 -4.128456 9.477758 
1 1 1    2   38   27 o   18.725   7.1321   0.0000   0.0000  ?   ?    3.4891   3.7080  ?   ?    18.725   7.1321      ?      ? 
1 1 1    2   38   28 o   17.221   5.2466   1.9184   2.5910  -2.4566   7.6003   2.4938   2.7562   18.192   8.4943   16.249   6.1606 1.943493 10.49317 
1 1 1    2   38   29 o   20.842   5.7273   3.2731   2.9336   8.8366   6.3310   1.7520   3.3104   25.791   9.4204   15.892   6.5164 9.899767 11.45453 
1 1 1    2   38   30 o   44.828   3.4864   21.919   3.1224   22.873   4.3999   20.951   4.4318   45.915   4.7913   43.742   5.0658 2.172913 6.972766 
1 1 1    2   38   31 o   17.754   4.3424   3.5407   1.9016   4.3049   2.6536   2.7341   2.7264   19.135   6.1341   16.373   6.1480 2.762230 8.684775 
1 1 1    2   38   32 o   21.950   4.3107   6.0888   2.2045   2.4435   3.3938   8.7495   2.8995   16.479   6.6551   27.421   5.4807 -10.94234 8.621367 
1 1 1    2   38   33 o   27.925   4.6646   9.9024   2.5631   11.133   3.3312   8.1171   4.0129   30.917   5.5925   24.932   7.4670 5.985041 9.329134 
1 1 1    2   38   34 o   18.487   4.5610   3.9793   2.3220   6.3894   3.1007   0.9021   3.5036   22.371   6.5283   14.604   6.3711 7.767070 9.121979 
1 1 1    2   38   35 o   30.228   4.6163   11.454   2.7040   11.526   3.7079   11.373   3.9517   30.570   6.2802   29.885   6.7677 0.6847286 9.232674 
1 1 1    2   38   36 o   17.360   4.6071   3.5572   2.2277   4.7031   3.0650   2.2740   3.2434   19.102   6.5950   15.618   6.4348 3.484312 9.214158 
1 1 1    2   39    0 o   81.664   2.8233   67.842   6.4880   67.842   6.4880   67.842   6.4880   81.664   3.9927   81.664   3.9927 -0.000000 0.000000 
1 1 1    2   39    1 f   27.424   5.3807   8.3178   3.0603   9.1520   4.4048   7.5395   4.2549   28.688   7.5672   26.161   7.6516 2.527542 10.76148 
1 1 1    2   39    2 o  125.291   2.9510  159.762   7.2598  156.603   9.3742  164.495   11.475  123.999   3.7799  126.583   4.5327 -2.583664 5.901992 
1 1 1    2   39    3 o   39.501   4.7944   16.283   3.6067   18.875   5.9509   14.778   4.5345   41.447   7.4499   37.555   6.0371 3.892082 9.588893 
1 1 1    2   39    4 o   90.218   3.0753   83.737   5.4214   82.005   8.5812   84.888   6.9941   89.190   4.8106   91.245   3.8326 -2.054703 6.150669 
1 1 1    2   39    5 o   67.388   3.4259   45.802   4.5440   52.879   7.2523   41.228   5.8304   71.475   5.0734   63.300   4.6053 8.174221 6.851850 
1 1 1    2   39    6 o  114.985   3.0348  136.880   6.7825  129.791   10.790  141.511   8.7211  112.131   4.8112  117.839   3.7004 -5.708023 6.069681 
1 1 1    2   39    7 o   31.068   5.8067   10.982   3.7863   14.424   5.3256   7.4643   5.3842   35.942   7.6383   26.193   8.7479 9.749187 11.61330 
1 1 1    2   39    8 o   32.995   5.5741   11.409   3.3772   10.084   4.0007   14.694   6.2996   30.247   6.7819   35.743   8.8482 -5.496019 11.14829 
1 1 1    2   39    9 o   37.237   4.9902   14.967   3.5487   13.230   4.6473   17.397   5.4959   34.689   6.9438   39.785   7.1687 -5.095856 9.980340 
1 1 1    2   39   10 o   89.549   2.7614   81.611   4.9297   73.103   6.7485   91.345   7.2186   84.523   3.9921   94.575   3.8163 -10.05157 5.522795 
1 1 1    2   39   11 o   21.075   5.2215   4.3451   2.7026   3.5578   3.5513   5.4286   4.1660   19.446   7.0600   22.704   7.6949 -3.258638 10.44296 
1 1 1    2   39   12 o   45.531   3.7320   22.095   3.3116   24.111   4.3671   19.367   5.0800   48.290   4.5218   42.773   5.9383 5.516487 7.463942 
1 1 1    2   39   13 o   39.227   4.5826   17.574   3.3056   20.756   4.3022   12.987   5.1647   44.691   4.8133   33.763   7.7996 10.92769 9.165232 
1 1 1    2   39   14 o   65.283   2.9501   43.722   3.8444   41.204   5.2443   46.648   5.6522   63.271   4.1443   67.296   4.1995 -4.024967 5.900118 
1 1 1    2   39   15 o   43.522   3.8828   20.013   3.3691   20.580   4.6316   19.377   4.9098   44.282   5.2296   42.762   5.7408 1.519840 7.765656 
1 1 1    2   39   16 f   42.524   4.3521   19.516   3.5482   15.218   4.8381   24.519   5.2193   36.908   6.8100   48.139   5.4211 -11.23135 8.704301 
1 1 1    2   39   17 o   47.094   3.6776   23.247   3.4382   19.665   4.6606   27.526   5.0929   43.039   5.4144   51.150   4.9784 -8.110794 7.355293 
1 1 1    2   39   18 o   43.451   3.9349   20.161   3.4145   18.752   4.7675   21.645   4.8925   41.825   5.6993   45.077   5.4268 -3.251781 7.869702 
1 1 1    2   39   19 f   35.453   4.4705   14.051   3.0210   14.739   3.9328   13.060   4.7186   37.225   5.2825   33.682   7.2136 3.543377 8.940935 
1 1 1    2   39   20 o   84.108   3.4548   75.141   5.7397   70.807   8.6569   78.540   7.6673   81.532   5.3089   86.684   4.4225 -5.152359 6.909627 
1 1 1    2   39   21 o   51.388   3.4300   27.864   3.5171   26.035   4.7840   30.016   5.1884   49.576   4.8249   53.200   4.8764 -3.623478 6.859913 
1 1 1    2   39   22 o   26.067   5.1838   8.2030   2.8737   9.6046   3.7817   6.2876   4.4209   28.835   6.6825   23.299   7.9268 5.536087 10.36770 
1 1 1    2   39   23 o   62.639   3.2289   41.312   4.0350   39.604   5.4787   43.337   5.9652   61.299   4.4688   63.978   4.6619 -2.679123 6.457812 
1 1 1    2   39   24 o   20.677   5.5922   2.2278   2.7133   0.5462   3.0113   9.4851   6.2556   14.133   6.0300   27.221   9.4196 -13.08750 11.18435 
1 1 1    2   39   25 o   17.330   4.3187   0.8253   2.4007   6.8811   3.5331  -4.3695   3.2723   24.045   6.9531   10.614   5.1244 13.43067 8.637420 
1 1 1    2   39   26 o   30.148   5.0246   10.877   2.9809   12.407   4.4011   9.5811   4.0519   32.197   7.0289   28.099   7.1821 4.097431 10.04929 
1 1 1    2   39   27 o   83.573   2.8412   73.591   4.6974   88.670   6.8502   60.208   6.4536   91.949   3.7250   75.198   4.2911 16.75067 5.682365 
1 1 1    2   39   28 o   17.786   4.5899   2.9761   2.5832  -5.1210   5.1807   5.6554   2.9801   13.705   6.5750   21.867   6.4061 -8.161971 9.179822 
1 1 1    2   39   29 o   37.524   4.9976   17.103   3.4036   16.741   5.9832   17.276   4.1385   35.586   8.5092   39.461   5.2438 -3.874859 9.995172 
1 1 1    2   39   30 o   11.805   4.0811  -2.7517   1.6816   0.1275   5.0302  -3.1140   1.7843   16.220   7.3182   7.3903   3.6145 8.829336 8.162188 
1 1 1    2   39   31 o   29.409   5.3703   10.543   2.9032   12.901   5.6886   9.7125   3.3760   30.292   8.8432   28.526   6.0957 1.766228 10.74057 
1 1 1    2   39   32 o   16.400   4.9503   1.0599   2.4111   5.1833   5.1898  -0.0750   2.7227   20.400   8.2335   12.399   5.4984 8.001856 9.900642 
1 1 1    2   39   33 o   22.550   5.6863   6.7091   3.0810   8.8343   5.4327   5.7015   3.7407   24.273   8.7401   20.826   7.2765 3.446428 11.37264 
1 1 1    2   39   34 o   18.526   5.4053   3.6570   2.9491   4.4164   5.9083   3.4051   3.4034   19.657   8.4186   17.395   6.7822 2.262299 10.81063 
1 1 1    2   40    0 f   17.914   6.9861   4.9598   5.0613   4.9598   5.0613   4.9598   5.0613   17.914   9.8799   17.914   9.8799 -0.000000 0.000000 
1 1 1    2   40    1 o   99.080   3.4240  101.510   6.7812  101.178   9.4267  101.866   9.7621   98.965   4.7626   99.194   4.9207 -0.2286682 6.848057 
1 1 1    2   40    2 o   63.652   4.1884   44.157   4.7477   38.821   8.6941   46.424   5.6674   60.040   7.2403   67.265   4.2127 -7.224644 8.376701 
1 1 1    2   40    3 o   36.106   5.6635   14.846   3.9799   13.431   5.8754   16.046   5.4101   34.183   8.5960   38.030   7.3762 -3.847290 11.32695 
1 1 1    2   40    4 o   18.893   5.6008   1.4072   3.5759   0.6855   5.2151   2.0476   4.9125   18.467   7.9090   19.319   7.9326 -0.8519917 11.20169 
1 1 1    2   40    5 o   18.514   5.2065   2.3845   2.8836   2.6084   3.9123   2.1181   4.2668   18.561   7.2644   18.467   7.4604 0.9340858E-01 10.41297 
1 1 1    2   40    6 o   48.908   4.4981   25.081   3.9428   24.567   4.6345   26.427   7.5020   48.679   4.7603   49.137   7.6337 -0.4585571 8.996276 
1 1 1    2   40    7 o   25.022   5.4473   7.0037   2.9945   7.4176   4.0856   6.5233   4.4016   25.698   7.4920   24.346   7.9095 1.352154 10.89452 
1 1 1    2   40    8 o   40.028   4.0982   17.042   3.2556   18.624   4.5017   15.307   4.7139   42.151   5.3399   37.904   6.2181 4.246845 8.196341 
1 1 1    2   40    9 o   21.150   5.5262   4.2137   3.0606   3.8220   4.0215   4.7529   4.7181   20.227   7.4922   22.072   8.1254 -1.844772 11.05237 
1 1 1    2   40   10 o   27.050   4.9960   7.5890   2.8732   4.0189   3.7364   12.755   4.4945   20.228   7.2517   33.871   6.8742 -13.64305 9.992085 
1 1 1    2   40   11 o   21.373   5.6605   4.0409   3.1841   5.7298   5.2577   3.0628   4.0013   23.607   8.5884   19.139   7.3760 4.468147 11.32109 
1 1 1    2   40   12 o   19.636   4.9104   2.9752   2.7243  -0.7243   3.8168   6.8175   3.8897   14.694   6.5139   24.579   7.3496 -9.885288 9.820759 
1 1 1    2   40   13 o   37.198   4.1977   14.768   3.1170   13.743   4.2618   15.947   4.5704   35.810   5.9506   38.587   5.9222 -2.776913 8.395417 
1 1 1    2   40   14 o  104.379   2.7321  111.971   5.6909  106.054   7.7413  118.928   8.3947  101.429   3.8161  107.328   3.9107 -5.899155 5.464115 
1 1 1    2   40   15 o   47.895   3.6528   24.523   3.4590   21.299   5.0148   27.448   4.7773   44.618   5.6197   51.172   4.6680 -6.554039 7.305538 
1 1 1    2   40   16 o   37.119   4.5010   15.242   3.2593   14.760   4.7365   15.675   4.4920   36.126   6.8051   38.113   5.8931 -1.987289 9.002056 
1 1 1    2   40   17 o   32.281   4.7283   11.803   2.9483   11.645   4.0666   11.978   4.2808   32.121   6.5570   32.442   6.8142 -0.3203888 9.456620 
1 1 1    2   40   18 o   47.631   3.4418   24.008   3.2743   25.308   4.6222   22.699   4.6390   49.005   4.7160   46.257   5.0143 2.747646 6.883615 
1 1 1    2   40   19 o   35.121   5.4307   15.654   3.5362   11.363   6.3799   17.557   4.2485   29.789   9.5075   40.453   5.2512 -10.66381 10.86133 
1 1 1    2   40   20 o   40.012   5.0174   17.977   3.7217   19.581   6.3950   17.155   4.5765   40.324   8.2143   39.700   5.7639 0.6245613 10.03482 
1 1 1    2   40   21 o   36.634   4.4550   15.028   3.1898   14.991   4.3884   15.070   4.6445   36.976   5.9340   36.292   6.6464 0.6842155 8.909970 
1 1 1    2   40   22 o   52.404   4.1271   30.875   3.9729   32.217   4.8479   28.130   6.9329   55.216   4.3899   49.592   6.9899 5.623913 8.254130 
1 1 1    2   40   23 o   18.525   4.8144   3.1529   2.5542   5.6947   3.4941   0.2359   3.7431   22.014   7.0370   15.035   6.5721 6.978903 9.628708 
1 1 1    2   40   24 o   26.182   6.4128   8.6112   3.5197   8.7698   3.7888   7.6118   9.5095   26.997   6.9709   25.367   10.766 1.630451 12.82556 
1 1 1    2   40   25 f   22.070   5.1323   5.8606   2.6286   5.4038   3.8369   6.2647   3.6084   21.379   7.3791   22.760   7.1351 -1.381155 10.26456 
1 1 1    2   40   26 o   15.900   4.5644   1.8322   2.2809   1.1349   3.2166   2.5375   3.2349   14.996   6.3075   16.805   6.5993 -1.808921 9.128867 
1 1 1    2   40   27 o   10.146   3.4741  -4.5343   2.1351  -2.4669   3.2417  -6.1183   2.8376   11.636   5.4602   8.6558   4.2968 2.980499 6.948124 
1 1 1    2   40   28 f   20.522   5.1803   4.9542   2.7604   6.9534   3.9912   3.1210   3.8218   23.237   7.5303   17.808   7.1158 5.428276 10.36051 
1 1 1    2   40   29 o   14.144   4.1811   1.0551   1.9980   2.0987   2.9029   0.1156   2.7543   15.500   6.1982   12.787   5.6132 2.712746 8.362122 
1 1 1    2   40   30 o   36.042   3.7475   14.688   2.6933   13.364   3.7672   16.073   3.8521   34.216   5.5051   37.869   5.0860 -3.653057 7.494915 
1 1 1    2   40   31 o   18.448   4.4935   3.9199   2.1275   6.0724   3.0810   1.9581   2.9414   21.803   6.5455   15.094   6.1580 6.709003 8.986913 
1 1 1    2   40   32 o   30.791   4.2471   11.467   2.5172   10.657   3.4628   12.375   3.6656   29.560   6.0659   32.023   5.9461 -2.462582 8.494164 
1 1 1    2   40   33 o   45.883   3.4659   24.052   3.1720   22.275   4.4854   25.830   4.4864   43.947   5.1033   47.819   4.6911 -3.872303 6.931783 
1 1 1    2   41    0 f  106.222   3.2522  115.490   9.7313  115.490   9.7313  115.490   9.7313  106.222   4.5992  106.222   4.5992 -0.000000 0.000000 
1 1 1    2   41    1 o   16.429   4.9255  -2.5080   3.0407  -6.7045   3.8455   4.4927   4.9668   10.910   5.3291   21.947   8.2851 -11.03754 9.850953 
1 1 1    2   41    2 o   49.146   4.7302   25.084   4.6494   25.084   4.6494  ?   ?    49.146   4.7302  ?   ?       ?      ? 
1 1 1    2   41    3 o   47.314   5.4007   23.520   5.1106   23.520   5.1106  ?   ?    47.314   5.4007  ?   ?       ?      ? 
1 1 1    2   41    4 o   50.260   5.3425   26.489   5.1129   20.798   6.4199   36.360   8.4545   42.895   7.7689   57.626   7.3358 -14.73087 10.68499 
1 1 1    2   41    5 o   51.992   4.8742   27.831   4.8837   23.976   6.0079   35.339   8.3850   47.271   6.3548   56.712   7.3926 -9.441647 9.748487 
1 1 1    2   41    6 o   59.436   4.3113   36.374   4.5583   34.744   5.3040   40.982   8.9154   57.820   4.5867   61.052   7.3014 -3.232574 8.622564 
1 1 1    2   41    7 o   15.931   5.2870  -2.4565   3.4435  -1.5003   3.8016  -6.8277   8.1280   13.987   6.3338   17.874   8.4671 -3.886988 10.57396 
1 1 1    2   41    8 o   76.901   4.2583   65.765   5.5205   68.243   6.3928   58.496   10.948   81.358   3.9288   72.443   7.5563 8.915413 8.516599 
1 1 1    2   41    9 o   28.817   5.3843   9.6312   3.1497   9.5946   4.4041   9.6694   4.5062   28.785   7.5546   28.850   7.6740 -0.6525040E-01 10.76863 
1 1 1    2   41   10 o   60.473   4.1188   39.552   4.3968   40.013   5.1682   38.342   8.3653   62.119   4.1600   58.827   7.1102 3.292034 8.237696 
1 1 1    2   41   11 o   20.778   5.2044   4.3176   2.7762   2.5715   3.8504   6.2082   4.0065   18.138   7.1754   23.417   7.5404 -5.279020 10.40882 
1 1 1    2   41   12 o   27.483   5.1890   9.7317   3.4490   13.384   4.1050   0.9637   6.3602   35.257   5.8216   19.708   8.5913 15.54847 10.37791 
1 1 1    2   41   13 o   26.760   5.2869   8.5317   3.0283   10.400   4.0218   6.0854   4.6018   30.183   6.8221   23.338   8.0787 6.845108 10.57390 
1 1 1    2   41   14 o   33.062   4.7566   12.331   3.0340   10.916   4.1493   13.958   4.4476   30.890   6.8932   35.234   6.5563 -4.344595 9.513169 
1 1 1    2   41   15 o   34.715   5.6574   15.072   3.7823   11.318   6.6147   16.896   4.6103   29.930   9.6939   39.501   5.8357 -9.571323 11.31486 
1 1 1    2   41   16 o   52.159   3.5617   29.395   3.6172   36.735   5.1229   22.098   5.1081   59.169   4.3290   45.148   5.6571 14.02092 7.123398 
1 1 1    2   41   17 o   47.825   3.6777   24.523   3.5166   23.791   4.9580   25.265   4.9887   47.065   5.2673   48.585   5.1340 -1.520218 7.355396 
1 1 1    2   41   18 o   21.395   5.1410   4.8796   2.6760   6.9911   4.0256   3.2078   3.5820   24.341   7.5174   18.449   7.0149 5.891575 10.28205 
1 1 1    2   41   19 o   51.373   3.2943   27.917   3.3398   22.358   4.5777   34.243   4.8833   45.689   5.0097   57.057   4.2793 -11.36819 6.588601 
1 1 1    2   41   20 o   19.771   5.1176   4.0532   2.7436   5.6647   3.7124   2.1139   4.0724   22.039   7.2639   17.503   7.2108 4.536308 10.23521 
1 1 1    2   41   21 o   14.664   4.6190  -0.8567   2.7941  -2.7659   3.8413   1.2880   4.0715   12.785   5.9891   16.544   7.0336 -3.758991 9.237978 
1 1 1    2   41   22 o   22.317   4.4018   5.0298   2.3995   0.7481   3.2058   10.485   3.6184   14.579   6.2210   30.054   6.2293 -15.47519 8.803686 
1 1 1    2   41   23 o   19.611   5.5980   3.5083   3.0085   3.3666   3.4250   3.9870   6.2951   18.176   6.8745   21.046   8.8369 -2.870369 11.19592 
1 1 1    2   41   24 o   20.729   5.1178   4.9860   2.5987   5.2044   3.9511   4.8195   3.4500   21.080   7.4671   20.378   7.0007 0.7020721 10.23561 
1 1 1    2   41   25 f   29.895   4.5130   10.562   2.6234   12.741   3.8238   8.6251   3.6058   33.151   5.9865   26.640   6.7551 6.510517 9.026031 
1 1 1    2   41   26 o   27.914   4.7868   9.6502   2.7340   6.4075   3.8005   13.128   3.9360   22.500   7.3496   33.328   6.1349 -10.82729 9.573583 
1 1 1    2   41   27 o   33.650   4.7068   13.994   3.0814   16.883   4.2789   10.882   4.4411   38.454   5.5637   28.846   7.5935 9.607233 9.413616 
1 1 1    2   41   28 o   20.340   4.5738   4.5059   2.4152   0.8145   3.3686   8.4108   3.4647   14.598   6.3064   26.082   6.6264 -11.48428 9.147631 
1 1 1    2   41   29 o   20.497   4.3998   4.9898   2.3343   8.7269   3.2178   0.8390   3.3913   26.584   6.1665   14.410   6.2775 12.17440 8.799606 
1 1 1    2   41   30 o   32.087   4.2983   11.889   2.6586   9.4520   3.3793   15.847   4.3068   27.607   6.2629   36.568   5.8888 -8.960964 8.596626 
1 1 1    2   41   31 o   19.521   4.3634   4.7480   1.9590   5.8957   2.7286   3.5271   2.8144   21.738   6.0548   17.304   6.2847 4.433943 8.726858 
1 1 1    2   42    0 o   26.809   7.3865   10.611   5.3194   10.611   5.3194   10.611   5.3194   26.809   10.446   26.809   10.446 -0.000000 0.000000 
1 1 1    2   42    1 o   27.303   6.0928   8.4336   3.6802   11.131   5.8646   6.6812   4.7268   30.304   9.0170   24.303   8.1964 6.000809 12.18560 
1 1 1    2   42    2 o   64.639   4.5982   45.479   5.5123   45.808   9.7615   45.325   6.6792   63.767   7.6540   65.510   5.0979 -1.743042 9.196342 
1 1 1    2   42    3 o   20.838   5.8340   3.6522   3.6709   1.3324   5.9365   5.0883   4.6709   19.548   8.4073   22.128   8.0906 -2.580217 11.66796 
1 1 1    2   42    4 o   19.243   5.9839   0.2945   4.3717   1.3554   6.9179  -0.4109   5.6408   20.672   8.9853   17.814   7.9053 2.857834 11.96786 
1 1 1    2   42    5 o   33.703   5.9438   13.664   4.0843   17.449   5.7895   9.9141   5.7628   38.795   7.7358   28.612   9.0263 10.18303 11.88765 
1 1 1    2   42    6 o   46.612   4.1767   22.883   3.8398   18.532   5.0429   28.887   5.9233   41.351   6.0978   51.874   5.7093 -10.52359 8.353387 
1 1 1    2   42    7 o   26.479   5.1230   6.0681   3.2739   15.748   5.3541   0.2869   4.1377   36.900   7.5156   16.058   6.9639 20.84177 10.24600 
1 1 1    2   42    8 o   22.570   6.1939   4.8443   3.8939   5.7765   6.4196   4.3016   4.8978   23.901   9.3156   21.239   8.1658 2.662882 12.38788 
1 1 1    2   42    9 o   16.227   5.1338  -0.1286   3.0448   0.9542   3.4076  -4.4169   6.7815   15.504   6.5053   16.951   7.9438 -1.446687 10.26759 
1 1 1    2   42   10 f   16.238   5.1700  -0.2924   3.0775   0.6209   3.4438  -3.9128   6.8568   15.182   6.4621   17.293   8.0720 -2.111427 10.34000 
1 1 1    2   42   11 o   30.597   7.2234   10.893   4.3547   10.893   4.3547  ?   ?    30.597   7.2234  ?   ?       ?      ? 
1 1 1    2   42   12 o   40.974   5.7045   19.404   3.8523   19.034   4.3774   20.674   8.1117   42.185   5.1883   39.763   10.161 2.422066 11.40907 
1 1 1    2   42   13 o   32.190   5.6416   14.277   3.5973   16.445   4.1045   7.0958   7.4703   39.142   5.2430   25.237   9.9910 13.90589 11.28312 
1 1 1    2   42   14 o   33.123   5.8576   11.302   3.3550   9.3895   3.7842   18.328   7.2523   28.473   6.7412   37.773   9.5813 -9.300421 11.71518 
1 1 1    2   42   15 o   20.364   5.7485   3.7154   3.3297   3.9971   3.9230   2.9894   6.2970   19.839   7.3895   20.889   8.8076 -1.050636 11.49693 
1 1 1    2   42   16 o   30.390   6.2902   9.9798   3.7716   7.2938   4.4197   17.177   7.2350   24.657   7.9177   36.122   9.7764 -11.46488 12.58044 
1 1 1    2   42   17 o   33.039   6.1051   14.633   4.1677   16.926   5.1836   10.442   7.0092   38.005   7.0835   28.072   9.9454 9.932863 12.21012 
1 1 1    2   42   18 o   24.689   7.3201   0.6127   6.3136  -7.8283   7.7108   17.784   10.998   16.206   7.8321   33.172   12.369 -16.96542 14.64030 
1 1 1    2   42   19 o   43.610   6.3122   21.525   5.5055   21.525   5.5055  ?   ?    43.610   6.3122  ?   ?       ?      ? 
1 1 1    2   42   20 o   26.014   6.1234   8.1516   3.2937   7.6650   3.7093   9.9651   7.1608   25.108   7.0811   26.919   9.9922 -1.810343 12.24687 
1 1 1    2   42   21 f   22.499   6.1196   5.0090   3.3780   3.8382   3.8465   8.9569   7.0630   19.145   7.2722   25.854   9.8445 -6.709139 12.23921 
1 1 1    2   42   22 o   19.146   5.4300   2.0875   2.7289   0.5861   3.0886   7.4317   5.8270   14.136   6.0714   24.156   9.0043 -10.02052 10.85999 
1 1 1    2   42   23 o   16.031   5.0690   0.2983   3.1726   1.1693   3.7432  -1.9230   5.9778   15.698   6.7112   16.363   7.5986 -0.6649380 10.13800 
1 1 1    2   42   24 o   32.303   5.5757   15.239   3.5618   17.115   4.1161   9.6442   7.1064   39.093   5.2646   25.513   9.8305 13.57932 11.15143 
1 1 1    2   42   25 o   16.877   5.3441   0.4628   2.8498  -0.3831   3.1397   4.4182   6.7894   12.990   5.8249   20.764   8.9614 -7.773557 10.68811 
1 1 1    2   42   26 o   21.792   5.9547   5.6112   3.5125   4.4693   4.2862   7.9460   6.1291   19.706   7.6259   23.878   9.1477 -4.172300 11.90948 
1 1 1    2   42   27 o   18.140   5.5171   2.1545   3.2462   0.6607   3.8059   6.1427   6.2188   14.842   6.5517   21.438   8.8785 -6.595798 11.03416 
1 1 1    2   42   28 o   20.611   5.7917   4.9807   2.9912   4.5545   3.2892   7.0186   7.1918   19.117   6.8088   22.104   9.3708 -2.986944 11.58331 
1 1 1    2   42   29 f   27.133   5.6033   11.555   3.4855   13.208   4.0068   6.4158   7.0668   32.667   6.3598   21.599   9.2272 11.06740 11.20659 
1 1 1    2   42   30 o   16.873   5.2265   0.8003   2.7800  -0.8637   3.1275   7.0646   6.0683   12.222   5.6042   21.524   8.8237 -9.301803 10.45300 
1 1 1    2   43    0 o   15.456   6.6996   3.0202   5.4943   3.0202   5.4943   3.0202   5.4943   15.456   9.4747   15.456   9.4747 -0.000000 0.000000 
1 1 1    2   43    1 o   54.560   3.9318   31.973   4.2748   32.546   5.8427   31.313   6.2709   55.265   5.2861   53.856   5.8219 1.409168 7.863653 
1 1 1    2   43    2 o   46.324   4.2073   23.044   3.7850   22.373   4.7910   24.158   6.1740   45.844   5.2252   46.804   6.5956 -0.9595146 8.414597 
1 1 1    2   43    3 o   53.026   3.6819   29.982   3.8019   30.156   4.8740   29.712   6.0762   53.606   4.5461   52.445   5.7929 1.160881 7.363715 
1 1 1    2   43    4 o   22.293   5.7441   5.3107   3.2786   5.1926   4.2150   5.4917   5.2171   21.826   7.7144   22.760   8.5129 -0.9342899 11.48827 
1 1 1    2   43    5 o   33.337   6.2185   12.766   4.0229   17.394   7.0512   10.533   4.8984   37.091   9.4710   29.584   8.0611 7.507063 12.43708 
1 1 1    2   43    6 o   55.516   5.7814   0.0000   0.0000  ?   ?    33.469   6.4192  ?   ?    55.516   5.7814      ?      ? 
1 1 1    2   43    7 o   63.553   5.0561   48.663   5.8493   34.593   9.3740   57.635   7.4855   53.663   8.7342   73.443   5.0961 -19.78073 10.11217 
1 1 1    2   43    8 o  110.241   4.2072  134.765   8.7007  126.766   14.790  138.998   10.759  105.909   6.9825  114.574   4.6954 -8.665253 8.414367 
1 1 1    2   43    9 o   56.092   4.9109   35.754   5.2222   34.413   8.7280   36.501   6.5175   54.159   8.0577   58.024   5.6161 -3.865185 9.821800 
1 1 1    2   43   10 o   18.982   5.3679   2.9620   3.0832   2.6371   4.2692   3.3161   4.4574   18.492   7.4658   19.472   7.7148 -0.9795227 10.73580 
1 1 1    2   43   11 o   22.796   5.4422   6.1394   3.2410   8.4602   3.9136   1.0735   5.7822   26.786   7.1637   18.805   8.1945 7.981760 10.88435 
1 1 1    2   43   12 o   42.852   4.5227   19.173   3.5905   17.175   4.2539   24.124   6.6952   39.887   5.3324   45.817   7.3065 -5.929440 9.045422 
1 1 1    2   43   13 o   14.665   4.5437  -0.3841   2.6466   1.5993   3.5779  -2.7805   3.9328   16.303   6.7422   13.026   6.0930 3.277122 9.087450 
1 1 1    2   43   14 o   22.738   5.7198   6.0456   3.3158   4.8353   4.8892   7.0763   4.5120   21.319   8.1693   24.158   8.0080 -2.838972 11.43967 
1 1 1    2   43   15 o   28.716   6.0243   10.489   3.7686   8.3606   5.2491   12.753   5.4139   25.716   8.6374   31.715   8.4002 -5.999376 12.04858 
1 1 1    2   43   16 o   25.014   5.8275   7.8042   3.4070   9.0974   4.8891   6.5833   4.7503   26.753   8.2891   23.276   8.1933 3.477194 11.65502 
1 1 1    2   43   17 o   50.042   4.8051   31.378   4.1395   17.765   6.2266   42.159   5.5414   37.229   8.5396   62.855   4.4080 -25.62664 9.610214 
1 1 1    2   43   18 o   36.994   4.5825   15.855   3.3022   15.994   4.4867   15.691   4.8778   37.716   5.9480   36.272   6.9728 1.444462 9.165052 
1 1 1    2   43   19 o   31.699   4.5063   11.691   2.8023   9.4428   3.9245   14.030   4.0027   27.882   7.0338   35.515   5.6352 -7.632879 9.012696 
1 1 1    2   43   20 o   39.185   3.9263   17.127   3.0751   17.336   4.2948   16.907   4.4051   39.516   5.4341   38.854   5.6688 0.6625786 7.852682 
1 1 1    2   43   21 o   15.051   4.9151  -0.5571   2.8477  -0.0302   3.1384  -3.0129   6.7758   13.464   5.9455   16.639   7.8283 -3.175319 9.830118 
1 1 1    2   43   22 o   56.404   3.4123   34.438   3.8118   40.867   5.8911   29.808   4.9995   60.826   4.8425   51.982   4.8088 8.843895 6.824569 
1 1 1    2   43   23 o   36.570   4.1224   15.414   3.0130   14.875   4.1674   16.004   4.3612   35.926   5.8000   37.214   5.8597 -1.287880 8.244741 
1 1 1    2   43   24 o   18.207   4.8303   3.6908   2.3742   3.7460   3.5218   3.6448   3.2146   18.363   6.9634   18.051   6.6960 0.3128052 9.660511 
1 1 1    2   43   25 o   35.342   4.5434   15.435   3.1035   17.574   4.3080   13.128   4.4747   38.910   5.5359   31.774   7.2059 7.136049 9.086878 
1 1 1    2   43   26 o   29.405   4.6701   10.903   2.7092   13.915   3.9550   8.2397   3.7187   33.850   6.0612   24.960   7.1064 8.890303 9.340217 
1 1 1    2   43   27 o   29.024   4.8918   10.747   2.8666   7.3931   3.8656   14.846   4.2729   23.397   7.3938   34.650   6.4070 -11.25251 9.783544 
1 1 1    2   43   28 o   33.159   4.4895   13.962   2.8770   11.010   4.1584   16.673   3.9845   28.493   7.2719   37.825   5.2670 -9.332222 8.978959 
1 1 1    2   44    0 o   13.296   6.0077   1.3985   4.8789   1.3985   4.8789   1.3985   4.8789   13.296   8.4961   13.296   8.4961 -0.000000 0.000000 
1 1 1    2   44    1 o   42.136   5.1457   20.449   4.1692   15.829   5.7471   25.580   6.0572   36.183   8.1392   48.088   6.2980 -11.90540 10.29136 
1 1 1    2   44    2 o   37.545   5.3010   16.473   3.8172   16.654   4.9054   16.195   6.0777   38.781   6.3244   36.309   8.5090 2.472015 10.60192 
1 1 1    2   44    3 o   48.508   4.6316   23.462   4.0749   19.996   4.7233   33.548   8.0583   43.004   5.4917   54.012   7.4598 -11.00811 9.263226 
1 1 1    2   44    4 o   19.317   5.6885   1.8797   3.4418   0.3451   4.1777   5.1217   6.0724   16.000   6.9690   22.633   8.9928 -6.632832 11.37706 
1 1 1    2   44    5 o   21.402   5.4277   4.0994   3.0820   1.2313   3.9759   8.4176   4.8786   16.543   6.9880   26.260   8.3071 -9.717508 10.85544 
1 1 1    2   44    6 o   18.945   5.3446   2.9372   3.0947   4.1629   4.3409   1.6704   4.4132   20.313   7.7227   17.576   7.3904 2.736774 10.68914 
1 1 1    2   44    7 o   34.252   6.5048   16.426   4.7117   10.464   8.5015   19.069   5.6606   28.172   10.779   40.333   7.2841 -12.16119 13.00953 
1 1 1    2   44    8 o   39.575   4.9932   19.350   3.6107   23.235   4.6476   13.435   5.7345   46.528   4.9944   32.621   8.6477 13.90713 9.986349 
1 1 1    2   44    9 o   23.469   5.6136   6.4772   3.0788   6.0401   3.9393   7.1632   4.9352   22.646   7.4826   24.293   8.3704 -1.646286 11.22728 
1 1 1    2   44   10 o   37.303   5.5917   16.875   4.1352   12.838   5.7263   21.275   5.9779   31.603   8.7611   43.002   6.9506 -11.39875 11.18342 
1 1 1    2   44   11 o   22.206   8.2902   0.0000   0.0000  ?   ?    5.6323   4.9431  ?   ?    22.206   8.2902      ?      ? 
1 1 1    2   44   12 o   18.670   7.9355   0.0000   0.0000  ?   ?    2.1667   5.1803  ?   ?    18.670   7.9355      ?      ? 
1 1 1    2   44   13 o   16.100   7.2817   0.0000   0.0000  ?   ?   -0.7018   5.0098  ?   ?    16.100   7.2817      ?      ? 
1 1 1    2   44   14 o   19.170   5.9771   1.4445   4.0770   3.3346   7.5946   0.6792   4.8323   21.453   9.3696   16.887   7.4239 4.565632 11.95420 
1 1 1    2   44   15 o   28.545   6.5475   10.830   4.1214   11.827   7.2473   10.353   5.0104   28.768   10.121   28.323   8.3094 0.4449368 13.09498 
1 1 1    2   44   16 o   25.244   5.5896   8.1940   3.3817   10.953   4.4630   4.4745   5.1820   29.730   7.5014   20.759   8.2888 8.970175 11.17921 
1 1 1    2   44   17 o   36.215   4.8210   15.702   3.3850   17.738   4.6621   13.431   4.9227   39.648   5.8794   32.781   7.6422 6.866932 9.642059 
1 1 1    2   44   18 o   45.678   3.9864   23.193   3.6173   26.573   5.5078   20.629   4.7968   48.532   5.6744   42.824   5.6006 5.708061 7.972808 
1 1 1    2   44   19 o   58.210   3.7018   39.353   4.0787   29.893   6.2518   46.365   5.3819   50.666   6.1696   65.754   4.0925 -15.08752 7.403500 
1 1 1    2   44   20 o   29.691   6.3849   12.528   4.0149   11.897   4.9690   13.715   6.8141   29.642   8.1377   29.741   9.8412 -0.9839439E-01 12.76989 
1 1 1    2   44   21 o   19.067   5.2514   3.9335   2.8593   4.8382   4.3942   3.2691   3.7656   20.212   7.7450   17.921   7.0939 2.291323 10.50275 
1 1 1    2   44   22 o   43.605   4.0632   21.374   3.4918   26.981   5.4430   17.453   4.5520   48.467   5.6152   38.744   5.8744 9.722439 8.126423 
1 1 1    2   44   23 o   34.415   5.1170   15.386   3.4942   19.976   5.0631   11.211   4.8284   40.677   6.2235   28.153   8.1242 12.52346 10.23401 
1 1 1    2   44   24 o   21.819   5.5005   6.4599   3.0248   7.0379   4.5079   5.9866   4.0794   22.469   7.9743   21.168   7.5785 1.300289 11.00100 
1 1 1    2   44   25 o   24.309   5.4264   7.9426   3.0111   10.684   4.5249   5.7637   4.0339   27.776   7.8169   20.842   7.5286 6.933962 10.85284 
1 1 1    2   44   26 o   18.070   5.2727   3.7030   3.0776   3.9580   4.5238   3.4833   4.1992   18.399   7.5933   17.740   7.3176 0.6588917 10.54542 
1 1 1    2   45    0 o   19.659   6.8610   6.5251   4.5311   6.5251   4.5311   6.5251   4.5311   19.659   9.7030   19.659   9.7030 -0.000000 0.000000 
1 1 1    2   45    1 o   20.458   5.7555   4.0346   3.5883   5.3416   4.6037   2.0114   5.7276   21.733   8.0229   19.184   8.2546 2.549028 11.51109 
1 1 1    2   45    2 o   20.980   6.0231   4.1206   3.6842   4.1221   4.3270   4.1167   7.0248   20.019   7.6812   21.942   9.2795 -1.922516 12.04621 
1 1 1    2   45    3 o   44.574   5.8161   24.942   4.1569   25.562   4.7427   22.888   8.6344   48.747   4.8645   40.401   10.566 8.346085 11.63215 
1 1 1    2   45    4 o   23.787   6.2513   6.6931   4.1188   9.0600   5.6093   3.9237   6.0675   26.498   8.9289   21.075   8.7516 5.422623 12.50264 
1 1 1    2   45    5 f   59.024   3.7806   37.003   4.3247   33.876   5.3982   42.605   7.2261   56.124   4.8092   61.924   5.8347 -5.799843 7.561178 
1 1 1    2   45    6 o   17.779   5.0122   1.6321   3.1242   5.5093   4.0320  -4.1925   4.9420   21.684   7.5567   13.875   6.5866 7.808457 10.02431 
1 1 1    2   45    7 o   69.601   4.0161   54.376   5.4465   49.629   8.4322   57.775   7.1345   66.064   6.3818   73.137   4.8774 -7.073601 8.032264 
1 1 1    2   45    8 o   24.339   6.4853   5.2689   4.2412   13.743   7.6127   1.4550   5.1072   30.782   10.402   17.896   7.7485 12.88612 12.97063 
1 1 1    2   45    9 o   27.724   6.9216   10.756   4.8593   12.174   6.3540   8.7593   7.5418   29.747   9.4876   25.701   10.081 4.045658 13.84314 
1 1 1    2   45   10 o   25.474   6.1179   8.1452   3.6227   7.2172   4.5530   9.7464   5.9806   24.016   8.0444   26.931   9.2196 -2.915182 12.23572 
1 1 1    2   45   11 o   65.540   4.2227   45.124   5.0076   40.997   5.8458   56.500   9.7057   61.639   4.7419   69.442   6.9884 -7.802101 8.445370 
1 1 1    2   45   12 f   25.321   5.2850   8.2704   3.0586   10.560   3.9428   4.8093   4.8470   29.711   6.7819   20.930   8.1075 8.781118 10.56999 
1 1 1    2   45   13 o   22.281   5.7437   5.7553   3.2006   4.9836   3.9537   7.2226   5.4518   20.714   7.4563   23.849   8.7387 -3.134995 11.48744 
1 1 1    2   45   14 f   16.837   5.1749   1.2131   3.1342   1.4273   5.2478   1.0943   3.9077   17.803   7.7820   15.871   6.8234 1.931972 10.34978 
1 1 1    2   45   15 o   14.725   4.6081   0.1343   2.6829   0.0921   3.7002   0.1811   3.8958   14.532   6.4316   14.917   6.6010 -0.3849735 9.216228 
1 1 1    2   45   16 f   20.008   5.3575   4.7154   2.9495   5.1063   4.0527   4.2750   4.3009   20.505   7.5325   19.511   7.6207 0.9945335 10.71505 
1 1 1    2   45   17 o   34.474   5.2279   14.690   3.4725   19.058   5.4507   11.706   4.5051   38.922   7.2721   30.027   7.5127 8.894100 10.45585 
1 1 1    2   45   18 o   45.421   5.1819   29.408   4.2304   9.8104   6.2606   45.876   5.7389   25.869   9.3757   64.973   4.4164 -39.10377 10.36377 
1 1 1    2   45   19 o   15.430   4.9347  -2.6708   3.6216   3.4975   5.0271  -9.3258   5.2217   19.028   7.9378   11.831   5.8649 7.196588 9.869424 
1 1 1    2   45   20 o   21.712   5.5846   6.5762   3.1829   3.0673   6.9357   7.5124   3.5825   19.428   8.6857   23.996   7.0219 -4.568029 11.16912 
1 1 1    2   45   21 o   12.432   4.2312  -5.3733   2.8494   0.3772   4.8216  -8.4593   3.5322   15.773   7.1382   9.0903   4.5451 6.682715 8.462383 
1 1 1    2   45   22 o   27.968   5.1481   12.618   3.5570   2.2778   7.3561   15.773   4.0636   19.088   8.6953   36.848   5.5140 -17.76008 10.29618 
1 1 1    2   45   23 o   15.527   4.7430   1.0944   2.9172  -5.5436   5.7517   3.3934   3.3849   13.690   6.6497   17.365   6.7651 -3.675185 9.486042 
1 1 1    2   45   24 o   45.220   4.3178   25.132   3.8958   25.955   5.4171   24.251   5.6068   46.339   5.8451   44.101   6.3567 2.237183 8.635622 
1 1 1    2   46    0 o   17.892   6.8864   5.5880   4.8584   5.5880   4.8584   5.5880   4.8584   17.892   9.7389   17.892   9.7389 -0.000000 0.000000 
1 1 1    2   46    1 o   20.600   5.7876   4.2959   3.7424   6.3014   4.5447   0.0712   6.5963   22.734   8.0129   18.466   8.3534 4.268219 11.57521 
1 1 1    2   46    2 o   27.733   6.3626   9.4799   4.2135   5.2884   5.5012   15.428   6.5536   21.806   8.5924   33.660   9.3863 -11.85402 12.72521 
1 1 1    2   46    3 o   23.874   6.4181   5.8326   4.4071   1.6829   5.7116   11.938   6.9281   18.681   8.1426   29.066   9.9232 -10.38481 12.83629 
1 1 1    2   46    4 o   58.630   4.4472   39.139   5.1872   34.526   7.2383   44.009   7.4374   54.697   6.6167   62.564   5.9438 -7.867138 8.894378 
1 1 1    2   46    5 f   30.306   6.6263   12.594   4.4186   12.506   6.3778   12.675   6.1275   30.087   9.4961   30.525   9.2443 -0.4372044 13.25264 
1 1 1    2   46    6 o   48.964   5.2067   28.379   4.5786   27.889   5.5455   29.429   8.1151   50.151   5.5288   47.777   8.8244 2.374054 10.41335 
1 1 1    2   46    7 o   24.776   6.3591   5.3043   3.5432   2.7340   3.9874   14.951   7.7248   17.831   7.2085   31.721   10.478 -13.88945 12.71828 
1 1 1    2   46    8 o   43.772   6.0845   24.543   5.1075   23.071   6.8056   26.443   7.7284   42.607   8.2821   44.938   8.9159 -2.331081 12.16908 
1 1 1    2   46    9 f   24.660   6.0084   7.9399   3.5687   7.9333   5.5817   7.9445   4.6411   24.529   8.8565   24.792   8.1218 -0.2631721 12.01671 
1 1 1    2   46   10 o   24.215   5.9906   7.7077   3.5855   8.1311   5.1484   7.3090   4.9963   24.731   8.5466   23.700   8.3967 1.031921 11.98117 
1 1 1    2   46   11 o   24.538   5.6763   7.9104   3.2044   7.8852   4.4036   7.9387   4.6715   24.569   7.9047   24.507   8.1484 0.6211853E-01 11.35256 
1 1 1    2   46   12 o   26.249   5.0827   9.4878   3.1528   13.216   4.0273   3.5844   5.0674   33.270   6.2818   19.229   7.9922 14.04112 10.16545 
1 1 1    2   46   13 o   14.814   4.7795  -0.9037   3.1993  -2.6385   4.8588   0.4242   4.2509   14.177   6.6581   15.451   6.8590 -1.274883 9.559077 
1 1 1    2   46   14 o   28.647   5.8457   11.669   3.6729   13.597   4.7106   8.6775   5.8661   32.638   7.3874   24.655   9.0617 7.983141 11.69140 
1 1 1    2   46   15 o   38.937   4.4852   17.361   3.3538   13.734   4.3451   22.707   5.2750   33.551   6.7126   44.324   5.9505 -10.77346 8.970355 
1 1 1    2   46   16 o   21.769   5.5318   6.1218   3.0733   5.5729   4.2420   6.7281   4.4586   21.001   7.7071   22.536   7.9374 -1.535040 11.06351 
1 1 1    2   46   17 o   23.998   5.4800   7.9357   2.9923   8.1608   3.8953   7.6116   4.6738   24.731   7.3467   23.264   8.1331 1.467201 10.96003 
1 1 1    2   46   18 o   21.172   5.8231   6.1124   3.4105   6.6533   3.8281   4.0314   7.5091   22.235   7.3762   20.108   9.0126 2.127220 11.64622 
1 1 1    2   46   19 o   40.356   5.0377   20.410   3.8844   22.606   6.2567   19.034   4.9550   41.012   7.9103   39.701   6.2404 1.310505 10.07549 
1 1 1    2   46   20 o   15.213   4.5839   1.3908   2.4908   0.2668   3.5167   2.5222   3.5284   14.015   6.2277   16.410   6.7280 -2.395776 9.167892 
1 1 1    2   46   21 o   38.786   4.6859   18.909   3.3789   18.903   4.2437   18.920   5.5848   40.351   5.2585   37.220   7.7574 3.131439 9.371709 
1 1 1    2   47    0 o   15.016   7.2175   0.0000   8.8790   0.0000   8.8790   0.0000   8.8790   15.016   10.207   15.016   10.207 -0.000000 0.000000 
1 1 1    2   47    1 o   24.124   6.4560   6.0189   3.9528   3.2004   4.6258   13.646   7.6098   18.671   7.6873   29.577   10.374 -10.90598 12.91204 
1 1 1    2   47    2 o   23.257   8.0151   7.0059   4.5254   7.0059   4.5254  ?   ?    23.257   8.0151  ?   ?       ?      ? 
1 1 1    2   47    3 o   42.641   5.6280   20.605   4.7997   20.605   4.7997  ?   ?    42.641   5.6280  ?   ?       ?      ? 
1 1 1    2   47    4 o   29.789   7.4641   11.334   4.4420   11.334   4.4420  ?   ?    29.789   7.4641  ?   ?       ?      ? 
1 1 1    2   47    5 o   17.332   5.3149   1.2953   3.3090  -0.2210   4.1619   3.9009   5.4557   14.870   6.6858   19.793   8.2639 -4.923543 10.62974 
1 1 1    2   47    6 o   35.715   5.4605   13.693   3.9107   6.8940   4.6903   29.202   7.0836   22.848   8.1314   48.582   7.2903 -25.73397 10.92105 
1 1 1    2   47    7 o   52.571   4.2810   30.767   4.3107   27.266   5.2781   37.781   7.4705   49.084   5.3766   56.057   6.6633 -6.973179 8.561986 
1 1 1    2   47    8 o   20.034   5.2883   3.7896   3.3863   8.7449   4.5730  -2.2262   5.0386   25.404   8.0434   14.665   6.8680 10.73888 10.57663 
1 1 1    2   47    9 o   32.312   6.1551   14.508   4.1941   10.540   5.7562   19.000   6.1237   26.961   9.0450   37.662   8.3505 -10.70084 12.31028 
1 1 1    2   47   10 o   26.636   5.5185   8.8577   3.2430   5.5600   4.2267   13.577   5.0565   21.124   7.6990   32.148   7.9084 -11.02333 11.03705 
1 1 1    2   47   11 o   43.982   4.7223   23.163   4.1495   23.046   5.7413   23.291   6.0041   44.038   6.5186   43.927   6.8343 0.1112442 9.444551 
1 1 1    2   47   12 o   21.854   5.7670   1.8019   3.5530   14.823   6.8010  -3.0861   4.1669   30.905   9.8115   12.802   6.0635 18.10313 11.53391 
1 1 1    2   47   13 o   22.715   5.4593   5.3445   3.0877   1.7437   3.7771   12.598   5.3610   15.880   6.7636   29.549   8.5715 -13.66891 10.91869 
1 1 1    2   47   14 o   15.620   4.7336   0.7769   2.8135   3.9775   4.0366  -2.2471   3.9236   18.505   7.3385   12.734   5.9812 5.770712 9.467234 
1 1 1    2   47   15 o   19.099   5.4841   4.0264   3.1882   2.9312   4.0434   5.8263   5.1836   17.310   7.1635   20.888   8.3058 -3.577843 10.96822 
1 1 1    2   47   16 o   14.907   4.5882   0.1972   2.7122  -2.6038   3.7664   3.2137   3.9087   12.265   5.7897   17.549   7.1195 -5.284406 9.176497 
1 1 1    2   47   17 o   32.525   5.4590   17.970   3.8592   21.152   4.3729   6.7632   8.2066   43.079   5.0754   21.971   9.6666 21.10794 10.91800 
1 1 1    2   47   18 o   43.874   4.6035   24.496   3.7509   29.474   5.1119   18.688   5.5208   50.676   5.0437   37.072   7.7025 13.60475 9.206940 
1 1 1    2   48    0 o   17.164   7.8390   4.4182   8.5942   4.4182   8.5942   4.4182   8.5942   17.164   11.086   17.164   11.086 -0.000000 0.000000 
1 1 1    2   48    1 o   30.375   6.8789   15.118   5.4666   6.9334   9.1546   19.655   6.8151   23.392   10.251   37.358   9.1757 -13.96614 13.75780 
1 1 1    2   48    2 o   17.482   5.4851   0.9870   3.9442   3.0755   4.9918  -2.4838   6.4351   18.655   7.8526   16.309   7.6603 2.345537 10.97010 
1 1 1    2   48    3 o   22.935   5.7642   5.5872   3.6536   0.9064   4.7627   12.281   5.6955   16.523   7.3066   29.348   8.9173 -12.82562 11.52847 
1 1 1    2   48    4 o   34.597   5.7866   15.463   3.9184   12.204   5.0628   20.331   6.1878   29.985   8.2063   39.208   8.1607 -9.223587 11.57326 
1 1 1    2   48    5 o   34.818   5.5638   17.377   3.8873   20.888   4.8790   11.273   6.4327   42.529   5.7361   27.107   9.5353 15.42261 11.12759 
1 1 1    2   48    6 o   25.244   6.8819   8.6590   3.9471   8.0936   4.2098   12.768   11.349   24.503   7.7119   25.984   11.400 -1.481499 13.76378 
1 1 1    2   48    7 f   17.726   5.9939  -0.0603   4.2231   0.3024   4.4694  -3.0815   12.899   15.417   6.9302   20.036   9.7815 -4.619773 11.98773 
1 1 1    2   48    8 o   20.221   6.6018   3.0085   4.2892   2.4286   4.5261   8.1165   13.433   17.216   7.3706   23.225   10.955 -6.009109 13.20355 
1 1 1    2   48    9 o   29.671   6.1755   13.318   3.8336   13.582   4.5248   12.648   7.2167   32.252   7.1990   27.089   10.036 5.163563 12.35096 
1 1 1    2   48   10 o   28.453   6.7364   13.426   4.6265   14.537   5.8239   11.525   7.6170   31.194   8.8971   25.712   10.117 5.481167 13.47285 
1 1 1    2   48   11 o   19.515   6.1858   0.3456   4.6341  -4.1679   5.5270   11.029   8.5034   14.055   6.7544   24.975   10.365 -10.91991 12.37164 
1 1 1    2   48   12 o   14.714   4.9678  -1.5014   3.2571  -0.5213   3.5253  -7.2179   8.5141   13.360   6.0680   16.068   7.8673 -2.707911 9.935543 
1 1 1    2   48   13 o   13.898   4.6768  -2.7246   3.4276  -1.0237   4.0150  -7.2953   6.5818   13.710   6.3131   14.086   6.9018 -0.3757086 9.353624 
1 1 1    2   48   14 o   17.838   5.3611   2.9364   3.3235   1.6267   4.4206   4.6392   5.0405   16.235   7.1190   19.440   8.0178 -3.205555 10.72216 
1 1 1    2   48   15 o   17.143   5.1476   2.6157   3.0243   4.4536   4.7767   1.3859   3.9072   18.944   7.8077   15.343   6.7105 3.600784 10.29523 
1 1 1    2   49    0 o   22.360   8.3127   10.461   6.8876   10.461   6.8876   10.461   6.8876   22.360   11.756   22.360   11.756 -0.000000 0.000000 
1 1 1    2   49    1 o   26.155   6.1920   10.319   4.6359   16.789   6.1742   1.9569   7.0191   33.626   9.0002   18.684   8.5065 14.94162 12.38401 
1 1 1    2   49    2 o   19.204   5.6113   2.7802   3.8403  -2.1601   5.2646   8.3990   5.6144   14.719   6.9179   23.689   8.8369 -8.969611 11.22266 
1 1 1    2   49    3 o   68.736   4.2226   56.702   5.6778   52.169   8.6599   60.120   7.5196   64.951   6.6665   72.521   5.1844 -7.570175 8.445149 
1 1 1    2   49    4 o   63.837   6.4139   0.0000   0.0000  ?   ?    49.665   8.1890  ?   ?    63.837   6.4139      ?      ? 
1 1 1    2   49    5 o   19.984   5.9846   4.6462   4.1840   3.1817   6.5371   5.6625   5.4456   19.181   8.5111   20.788   8.4157 -1.607418 11.96929 
1 1 1    2   49    6 o   17.035   5.4830   0.6242   4.1624   2.1553   5.5201  -1.3935   6.3371   17.774   7.8624   16.296   7.6444 1.478483 10.96605 
1 1 1    2   49    7 o   38.667   6.5729   20.393   5.0598   34.970   8.6612   12.840   6.2342   49.006   9.1764   28.329   9.4131 20.67663 13.14583 
1 1 1    2   49    8 f   33.872   5.4651   16.090   3.6223   17.573   4.5543   13.537   5.9761   38.330   5.9409   29.413   9.1747 8.916916 10.93014 
1 1 1    2   49    9 f   19.792   5.4611   3.9089   3.1965   0.8369   4.0146   9.2290   5.2832   15.077   6.6827   24.506   8.6393 -9.428628 10.92229 
1 1 1    2   49   10 o   32.713   5.8191   15.714   3.8184   14.170   5.8311   16.872   5.0523   29.986   9.0052   35.440   7.3724 -5.453979 11.63813 
1 1 1    3    0    0 o   59.182   2.3624   35.361   3.9280   35.361   3.9280   35.361   3.9280   59.182   3.3409   59.182   3.3409 -0.000000 0.000000 
1 1 1    3    0    1 o  177.862   2.1632  316.672   10.875  316.672   10.875  316.672   10.875  177.862   3.0592  177.862   3.0592 -0.000000 0.000000 
1 1 1    3    0    2 o  156.059   2.0381  243.824   8.9895  243.824   8.9895  243.824   8.9895  156.059   2.8823  156.059   2.8823 -0.000000 0.000000 
1 1 1    3    0    3 o   27.069   1.6349   7.4871   1.2342   7.4871   1.2342   7.4871   1.2342   27.069   2.3122   27.069   2.3122 -0.000000 0.000000 
1 1 1    3    0    4 o  124.335   1.8772  154.824   6.5949  154.824   6.5949  154.824   6.5949  124.335   2.6548  124.335   2.6548 -0.000000 0.000000 
1 1 1    3    0    5 o   6.6750   2.3625   0.6589   0.5402   0.6589   0.5402   0.6589   0.5402   6.6750   3.3411   6.6750   3.3411 -0.000000 0.000000 
1 1 1    3    0    6 o  224.459   2.4368  504.322   15.462  504.322   15.462  504.322   15.462  224.459   3.4462  224.459   3.4462 -0.000000 0.000000 
1 1 1    3    0    7 f   38.203   1.9657   14.829   2.1015   14.829   2.1015   14.829   2.1015   38.203   2.7799   38.203   2.7799 -0.000000 0.000000 
1 1 1    3    0    8 o  183.293   2.5433  336.488   13.174  336.488   13.174  336.488   13.174  183.293   3.5968  183.293   3.5968 -0.000000 0.000000 
1 1 1    3    0    9 o   46.528   2.4522   22.015   3.1915   22.015   3.1915   22.015   3.1915   46.528   3.4679   46.528   3.4679 -0.000000 0.000000 
1 1 1    3    0   10 o  517.927   6.5359  2690.38   95.677  2690.38   95.677  2690.38   95.677  517.927   9.2431  517.927   9.2431 -0.000000 0.000000 
1 1 1    3    0   11 o  274.343   3.9491  753.987   30.615  753.987   30.615  753.987   30.615  274.343   5.5849  274.343   5.5849 -0.000000 0.000000 
1 1 1    3    0   12 o  520.568   6.5546  2715.66   96.441  2715.66   96.441  2715.66   96.441  520.568   9.2696  520.568   9.2696 -0.000000 0.000000 
1 1 1    3    0   13 o  227.091   3.5092  516.590   22.516  516.590   22.516  516.590   22.516  227.091   4.9628  227.091   4.9628 -0.000000 0.000000 
1 1 1    3    0   14 o  239.360   3.6106  573.882   24.419  573.882   24.419  573.882   24.419  239.360   5.1061  239.360   5.1061 -0.000000 0.000000 
1 1 1    3    0   17 o  150.377   4.1341  227.267   17.526  227.267   17.526  227.267   17.526  150.377   5.8465  150.377   5.8465 -0.000000 0.000000 
1 1 1    3    0   18 o  183.989   4.5050  339.953   23.383  339.953   23.383  339.953   23.383  183.989   6.3711  183.989   6.3711 -0.000000 0.000000 
1 1 1    3    0   19 o  104.803   3.8014  110.757   11.206  110.757   11.206  110.757   11.206  104.803   5.3761  104.803   5.3761 -0.000000 0.000000 
1 1 1    3    0   20 o  305.408   6.0598  936.618   52.255  936.618   52.255  936.618   52.255  305.408   8.5699  305.408   8.5699 -0.000000 0.000000 
1 1 1    3    0   21 o  180.693   4.4633  328.089   22.750  328.089   22.750  328.089   22.750  180.693   6.3120  180.693   6.3120 -0.000000 0.000000 
1 1 1    3    0   22 f   71.637   3.7082   52.187   7.4332   52.187   7.4332   52.187   7.4332   71.637   5.2442   71.637   5.2442 -0.000000 0.000000 
1 1 1    3    0   24 o  263.066   5.4905  696.026   40.774  696.026   40.774  696.026   40.774  263.066   7.7647  263.066   7.7647 -0.000000 0.000000 
1 1 1    3    0   25 o  124.252   3.9611  155.586   13.860  155.586   13.860  155.586   13.860  124.252   5.6019  124.252   5.6019 -0.000000 0.000000 
1 1 1    3    0   26 o  219.991   4.9391  486.867   30.665  486.867   30.665  486.867   30.665  219.991   6.9850  219.991   6.9850 -0.000000 0.000000 
1 1 1    3    0   27 o   6.7640   3.3261  -1.6751   2.1460  -1.6751   2.1460  -1.6751   2.1460   6.7640   4.7039   6.7640   4.7039 -0.000000 0.000000 
1 1 1    3    0   28 o  273.673   5.6508  754.108   43.658  754.108   43.658  754.108   43.658  273.673   7.9914  273.673   7.9914 -0.000000 0.000000 
1 1 1    3    0   29 o  157.065   4.2467  248.400   18.806  248.400   18.806  248.400   18.806  157.065   6.0057  157.065   6.0057 -0.000000 0.000000 
1 1 1    3    0   30 o  115.590   3.9061  134.843   12.708  134.843   12.708  134.843   12.708  115.590   5.5241  115.590   5.5241 -0.000000 0.000000 
1 1 1    3    0   31 o  244.719   5.2859  603.409   36.512  603.409   36.512  603.409   36.512  244.719   7.4754  244.719   7.4754 -0.000000 0.000000 
1 1 1    3    0   32 o   23.132   7.2457   7.7718   4.9622   7.7718   4.9622   7.7718   4.9622   23.132   10.247   23.132   10.247 -0.000000 0.000000 
1 1 1    3    0   35 o  264.446   3.9235  703.868   29.318  703.868   29.318  703.868   29.318  264.446   5.5486  264.446   5.5486 -0.000000 0.000000 
1 1 1    3    0   36 o   60.379   2.7138   37.005   4.5961   37.005   4.5961   37.005   4.5961   60.379   3.8379   60.379   3.8379 -0.000000 0.000000 
1 1 1    3    0   37 o  258.644   3.8577  675.096   28.193  675.096   28.193  675.096   28.193  258.644   5.4556  258.644   5.4556 -0.000000 0.000000 
1 1 1    3    0   38 o   12.219   4.7622   2.1348   2.3498   2.1348   2.3498   2.1348   2.3498   12.219   6.7348   12.219   6.7348 -0.000000 0.000000 
1 1 1    3    0   39 o   64.826   2.6738   42.667   4.8679   42.667   4.8679   42.667   4.8679   64.826   3.7814   64.826   3.7814 -0.000000 0.000000 
1 1 1    3    0   40 o   20.546   5.1736   5.6431   2.7343   5.6431   2.7343   5.6431   2.7343   20.546   7.3166   20.546   7.3166 -0.000000 0.000000 
1 1 1    3    0   41 f   5.5057   2.8168  -3.1733   2.0382  -3.1733   2.0382  -3.1733   2.0382   5.5057   3.9836   5.5057   3.9836 -0.000000 0.000000 
1 1 1    3    0   42 o   83.392   2.6979   70.486   6.3349   70.486   6.3349   70.486   6.3349   83.392   3.8154   83.392   3.8154 -0.000000 0.000000 
1 1 1    3    0   43 o   54.157   2.8336   30.093   4.2932   30.093   4.2932   30.093   4.2932   54.157   4.0074   54.157   4.0074 -0.000000 0.000000 
1 1 1    3    0   44 f   27.339   5.8854   9.5586   3.9654   9.5586   3.9654   9.5586   3.9654   27.339   8.3232   27.339   8.3232 -0.000000 0.000000 
1 1 1    3    0   45 o   28.288   5.8685   10.159   4.0743   10.159   4.0743   10.159   4.0743   28.288   8.2993   28.288   8.2993 -0.000000 0.000000 
1 1 1    3    0   46 o   66.530   3.1783   45.691   5.9253   45.691   5.9253   45.691   5.9253   66.530   4.4948   66.530   4.4948 -0.000000 0.000000 
1 1 1    3    0   47 f   61.631   2.5095   38.888   4.3442   38.888   4.3442   38.888   4.3442   61.631   3.5489   61.631   3.5489 -0.000000 0.000000 
1 1 1    3    0   48 o   22.545   5.6043   6.9885   3.2347   6.9885   3.2347   6.9885   3.2347   22.545   7.9257   22.545   7.9257 -0.000000 0.000000 
1 1 1    3    0   49 o   13.102   5.1442   2.6363   2.7700   2.6363   2.7700   2.6363   2.7700   13.102   7.2750   13.102   7.2750 -0.000000 0.000000 
1 1 1    3    0   50 o   23.060   4.9996   6.9354   2.8439   6.9354   2.8439   6.9354   2.8439   23.060   7.0706   23.060   7.0706 -0.000000 0.000000 
1 1 1    3    0   51 o   13.357   4.7592   2.8491   2.1979   2.8491   2.1979   2.8491   2.1979   13.357   6.7305   13.357   6.7305 -0.000000 0.000000 
1 1 1    3    0   52 o   26.049   4.4237   8.2349   2.8243   8.2349   2.8243   8.2349   2.8243   26.049   6.2560   26.049   6.2560 -0.000000 0.000000 
1 1 1    3    0   53 o   8.9189   4.0302   0.5459   2.1960   0.5459   2.1960   0.5459   2.1960   8.9189   5.6996   8.9189   5.6996 -0.000000 0.000000 
1 1 1    3    0   54 o   34.315   3.1984   12.982   3.0190   12.982   3.0190   12.982   3.0190   34.315   4.5232   34.315   4.5232 -0.000000 0.000000 
1 1 1    3    0   55 o   8.8861   3.9295   0.7950   1.9743   0.7950   1.9743   0.7950   1.9743   8.8861   5.5571   8.8861   5.5571 -0.000000 0.000000 
1 1 1    3    1    0 o   85.156   1.7310   72.702   4.1617   72.702   4.1617   72.702   4.1617   85.156   2.4480   85.156   2.4480 -0.000000 0.000000 
1 1 1    3    1    1 o  236.663   2.5169  560.332   11.912  552.606   16.845  568.060   16.848  235.031   3.5837  238.296   3.5351 -3.265015 5.033841 
1 1 1    3    1    2 o  479.191   4.2976  2299.16   41.180  2350.54   58.238  2247.78   58.237  484.551   6.0095  473.830   6.1454 10.72153 8.595292 
1 1 1    3    1    3 o  204.554   2.5188  418.009   10.207  422.865   15.584  414.362   13.507  205.587   3.7902  203.521   3.3183 2.066071 5.037552 
1 1 1    3    1    4 f  285.251   3.0486  812.939   17.228  823.611   26.310  804.927   22.796  286.874   4.5856  283.627   4.0186 3.246887 6.097257 
1 1 1    3    1    5 o   33.012   1.7998   10.755   1.1803   12.392   1.7937   9.5050   1.5675   35.198   2.5480   30.826   2.5426 4.371677 3.599602 
1 1 1    3    1    6 o  110.031   1.9464  121.153   4.2395  120.837   6.4711  121.390   5.6116  109.902   2.9440  110.159   2.5470 -0.2574081 3.892896 
1 1 1    3    1    7 o  160.012   2.2242  256.042   7.0479  257.226   10.760  255.152   9.3275  160.329   3.3555  159.694   2.9204 0.6345978 4.448435 
1 1 1    3    1    8 o  312.160   3.5273  975.980   22.022  980.313   31.142  971.645   31.145  312.854   4.9770  311.466   4.9998 1.388367 7.054681 
1 1 1    3    1    9 o  249.474   3.7143  623.393   18.530  634.844   26.229  611.983   26.183  251.764   5.2090  247.183   5.2963 4.581100 7.428628 
1 1 1    3    1   10 o   32.846   2.9617   10.610   1.8600   10.187   2.2923   11.425   3.1824   31.907   3.5922   33.784   4.7099 -1.877054 5.923418 
1 1 1    3    1   11 o   62.616   2.9220   38.822   3.4799   37.945   4.2782   40.537   5.9825   61.587   3.4733   63.645   4.6999 -2.057579 5.844078 
1 1 1    3    1   12 o  210.815   4.7476  444.699   20.017  444.699   20.017  ?   ?   210.815   4.7476  ?   ?       ?      ? 
1 1 1    3    1   13 o  157.781   3.5907  249.766   10.685  251.119   13.107  247.085   18.448  158.436   4.1365  157.126   5.8705 1.309692 7.181411 
1 1 1    3    1   14 o  546.286   13.690  2996.82  149.576  2996.82  149.576  ?   ?   546.286   13.690  ?   ?       ?      ? 
1 1 1    3    1   15 o  379.133   10.041  1440.75   76.135  1440.75   76.135  ?   ?   379.133   10.041  ?   ?       ?      ? 
1 1 1    3    1   18 o  279.968   8.0352  785.429   44.992  785.429   44.992  ?   ?   279.968   8.0352  ?   ?       ?      ? 
1 1 1    3    1   19 o  332.977   9.0939  1111.94   60.561  1111.94   60.561  ?   ?   332.977   9.0939  ?   ?       ?      ? 
1 1 1    3    1   20 o  139.444   5.7281  194.762   15.975  194.762   15.975  ?   ?   139.444   5.7281  ?   ?       ?      ? 
1 1 1    3    1   21 o  264.697   5.4883  703.356   29.046  683.653   41.054  723.105   41.102  260.972   7.8656  268.423   7.6562 -7.451050 10.97653 
1 1 1    3    1   22 o  265.395   7.7954   0.0000   0.0000  ?   ?   707.297   41.377  ?   ?   265.395   7.7954      ?      ? 
1 1 1    3    1   24 o  201.113   6.6243  406.328   26.644  406.328   26.644  ?   ?   201.113   6.6243  ?   ?       ?      ? 
1 1 1    3    1   25 o  120.350   3.8935  145.358   9.3691  147.859   13.175  142.799   13.326  121.404   5.4261  119.297   5.5853 2.106430 7.787067 
1 1 1    3    1   26 o  155.324   4.2223  242.752   13.080  263.580   18.501  221.938   18.494  162.026   5.7093  148.621   6.2220 13.40465 8.444507 
1 1 1    3    1   27 o  101.844   3.7552  104.149   7.6436   99.343   10.778  109.013   10.842   99.471   5.4177  104.216   5.2016 -4.744926 7.510492 
1 1 1    3    1   28 o  159.131   4.2500  254.486   13.524  260.397   19.147  248.602   19.104  160.984   5.9467  157.279   6.0734 3.704575 8.500008 
1 1 1    3    1   29 o  112.401   3.8403  126.846   8.6223  118.425   12.077  135.601   12.314  108.586   5.5610  116.217   5.2979 -7.631531 7.680656 
1 1 1    3    1   30 o  235.611   5.1586  559.806   24.308  554.099   34.338  565.538   34.415  234.400   7.3247  236.823   7.2659 -2.422989 10.31719 
1 1 1    3    1   31 o  114.427   3.4664  132.579   7.4113  128.346   12.952  134.640   9.0371  112.971   5.7323  115.883   3.8993 -2.911530 6.932815 
1 1 1    3    1   32 o   66.099   3.9841   44.042   5.2540   42.166   7.5946   45.764   7.2761   64.730   5.8664   67.468   5.3923 -2.738731 7.968144 
1 1 1    3    1   33 o  165.962   6.1306   0.0000   0.0000  ?   ?   277.923   20.349  ?   ?   165.962   6.1306      ?      ? 
1 1 1    3    1   34 o  287.325   8.3143   0.0000   0.0000  ?   ?   841.063   47.778  ?   ?   287.325   8.3143      ?      ? 
1 1 1    3    1   35 o   58.508   3.8956   0.0000   0.0000  ?   ?    34.409   4.5585  ?   ?    58.508   3.8956      ?      ? 
1 1 1    3    1   36 o   69.917   3.2908   49.571   4.3398   48.559   7.4646   50.087   5.3340   69.270   5.3881   70.564   3.7795 -1.294762 6.581512 
1 1 1    3    1   37 f  167.548   3.8438  286.724   12.083  280.306   20.973  289.914   14.783  165.677   6.3296  169.418   4.3629 -3.740570 7.687560 
1 1 1    3    1   38 o   89.253   2.6824   80.367   4.7876   78.944   6.7741   81.787   6.7673   88.457   3.8291   90.050   3.7575 -1.593353 5.364771 
1 1 1    3    1   39 f   58.370   2.7112   34.425   3.1637   34.705   4.5471   34.162   4.4047   58.593   3.8803   58.147   3.7876 0.4451180 5.422367 
1 1 1    3    1   40 o   78.493   2.6597   62.310   4.1715   58.768   5.8491   65.976   5.9509   76.205   3.8377   80.781   3.6834 -4.575844 5.319320 
1 1 1    3    1   41 o   49.507   2.7879   24.820   2.7587   26.019   3.9730   23.703   3.8334   50.665   3.9209   48.350   3.9642 2.314770 5.575719 
1 1 1    3    1   42 o   13.655   3.7165   1.2447   1.4504   1.8398   2.0671   0.6675   2.0357   14.730   5.3826   12.581   5.1262 2.149194 7.433033 
1 1 1    3    1   43 f   69.266   2.6562   48.814   3.6795   49.529   5.2108   48.104   5.1963   69.779   3.7338   68.753   3.7790 1.025627 5.312448 
1 1 1    3    1   44 o   83.673   3.4284   71.380   5.5909   68.206   7.0828   76.627   9.1069   81.503   4.3451   85.842   5.3044 -4.338661 6.856889 
1 1 1    3    1   45 o   24.434   4.5709   6.7185   2.1404   5.9198   4.0353   7.0312   2.5248   23.312   7.5732   25.556   5.1204 -2.244938 9.141768 
1 1 1    3    1   46 o   62.886   3.2403   39.371   3.6862   37.157   4.3183   45.318   7.0769   60.231   3.5848   65.541   5.3989 -5.310081 6.480620 
1 1 1    3    1   47 o   22.079   5.4098   5.1672   2.3040   5.4193   2.4382   3.0657   7.0395   22.118   5.5228   22.041   9.3038 0.7654190E-01 10.81955 
1 1 1    3    1   48 o   66.705   4.7694   54.740   4.5453   58.105   5.0542   40.510   10.394   75.193   3.3608   58.216   8.9272 16.97671 9.538860 
1 1 1    3    1   49 o   23.876   4.1157   5.6433   1.8947   9.5844   3.3668   3.8167   2.2921   29.166   5.9776   18.586   5.6588 10.57964 8.231304 
1 1 1    3    1   50 o   28.367   4.4566   9.4568   2.3337   8.4567   4.2599   9.8857   2.7895   26.279   7.6465   30.454   4.5798 -4.175648 8.913145 
1 1 1    3    1   51 o   49.000   2.9221   25.396   2.8293   25.801   4.3575   25.101   3.7201   49.126   4.4350   48.873   3.8059 0.2530365 5.844185 
1 1 1    3    1   52 o   10.821   3.4166  -0.3606   1.4231  -0.6222   2.5144  -0.2373   1.7263   11.601   5.2070   10.041   4.4249 1.560199 6.833214 
1 1 1    3    1   53 o   14.325   3.8119   1.9907   1.4781   2.1473   1.9284   1.7677   2.3013   14.444   5.2066   14.205   5.5691 0.2395535 7.623876 
1 1 1    3    1   54 o   37.157   2.8303   14.907   2.0941   16.939   3.0656   13.129   2.8673   39.616   3.8692   34.699   4.1317 4.917328 5.660565 
1 1 1    3    1   55 o   17.407   3.7650   3.5704   1.5097   2.1702   2.1849   4.8497   2.0885   14.574   5.4970   20.241   5.1462 -5.666599 7.529951 
1 1 1    3    2    0 o  271.607   3.1850  738.546   24.453  738.546   24.453  738.546   24.453  271.607   4.5043  271.607   4.5043 -0.000000 0.000000 
1 1 1    3    2    1 o  416.115   4.9534  1741.56   40.299  1770.33   52.024  1698.41   63.721  420.500   6.1859  411.731   7.7382 8.769379 9.906849 
1 1 1    3    2    2 o  104.544   2.0738  109.343   4.3351  112.106   6.1301  106.580   6.1313  105.866   2.8952  103.223   2.9699 2.643051 4.147638 
1 1 1    3    2    3 o  292.261   3.3738  854.866   19.720  847.433   27.883  862.305   27.893  290.989   4.7911  293.533   4.7513 -2.544067 6.747537 
1 1 1    3    2    4 o  185.339   2.5682  343.716   9.5183  336.455   13.455  350.991   13.467  183.378   3.6686  187.300   3.5951 -3.921326 5.136449 
1 1 1    3    2    5 o  249.465   3.3584  623.100   16.412  622.308   25.966  623.626   21.178  249.307   5.2077  249.623   4.2421 -0.3155823 6.716800 
1 1 1    3    2    6 o  196.360   2.9682  385.622   11.421  387.503   18.081  384.374   14.731  196.740   4.5952  195.980   3.7583 0.7593384 5.936412 
1 1 1    3    2    7 o  225.668   3.0079  506.172   13.339  528.984   21.117  491.026   17.207  229.848   4.5937  221.489   3.8843 8.359344 6.015758 
1 1 1    3    2    8 o  188.193   2.8557  354.690   10.524  353.735   16.663  355.324   13.573  187.962   4.4325  188.424   3.6017 -0.4611664 5.711323 
1 1 1    3    2    9 o  145.285   2.5941  211.498   7.3750  209.959   11.687  212.516   9.5067  144.834   4.0347  145.736   3.2616 -0.9021454 5.188176 
1 1 1    3    2   10 o  115.801   3.0262  133.939   6.0840  134.745   12.142  133.669   7.0304  116.011   5.2330  115.592   3.0410 0.4190063 6.052413 
1 1 1    3    2   11 o  230.375   3.5154  531.177   16.196  527.028   22.942  535.300   22.868  229.477   4.9988  231.273   4.9440 -1.795959 7.030719 
1 1 1    3    2   12 o  848.836   12.666  7305.59  202.088  7385.00  247.553  7146.94  349.896  857.025   14.443  840.646   20.811 16.37836 25.33162 
1 1 1    3    2   13 o  137.343   3.9138  188.698   10.751  188.698   10.751  ?   ?   137.343   3.9138  ?   ?       ?      ? 
1 1 1    3    2   14 o  300.075   5.9311  901.159   35.596  901.159   35.596  ?   ?   300.075   5.9311  ?   ?       ?      ? 
1 1 1    3    2   16 o  494.067   12.549  2450.74  123.996  2450.74  123.996  ?   ?   494.067   12.549  ?   ?       ?      ? 
1 1 1    3    2   18 o  236.107   5.1237  557.933   24.195  557.933   24.195  ?   ?   236.107   5.1237  ?   ?       ?      ? 
1 1 1    3    2   19 f  482.315   12.295  2338.84  118.601  2338.84  118.601  ?   ?   482.315   12.295  ?   ?       ?      ? 
1 1 1    3    2   20 o  175.313   6.2005  307.955   21.741  307.955   21.741  ?   ?   175.313   6.2005  ?   ?       ?      ? 
1 1 1    3    2   21 o  113.805   5.3795  129.746   12.244  129.746   12.244  ?   ?   113.805   5.3795  ?   ?       ?      ? 
1 1 1    3    2   23 o  124.981   5.4929  156.658   13.730  156.658   13.730  ?   ?   124.981   5.4929  ?   ?       ?      ? 
1 1 1    3    2   24 o  165.473   6.0626  274.871   20.064  274.871   20.064  ?   ?   165.473   6.0626  ?   ?       ?      ? 
1 1 1    3    2   25 o  145.534   5.7683  212.570   16.790  212.570   16.790  ?   ?   145.534   5.7683  ?   ?       ?      ? 
1 1 1    3    2   26 o  157.202   5.9353  248.211   18.661  248.211   18.661  ?   ?   157.202   5.9353  ?   ?       ?      ? 
1 1 1    3    2   27 o  283.003   5.7600  808.206   32.602  808.456   46.172  807.957   46.040  283.044   8.1564  282.963   8.1353 0.8081055E-01 11.52001 
1 1 1    3    2   28 o   78.027   3.7220   61.442   5.7668   69.454   8.1222   53.297   8.1890   83.205   4.8808   72.849   5.6206 10.35638 7.444006 
1 1 1    3    2   29 o   67.150   3.8594   45.489   5.1574   49.862   7.2164   40.923   7.3735   70.481   5.1194   63.820   5.7768 6.661575 7.718812 
1 1 1    3    2   30 o  122.674   3.9543  151.229   9.6999  150.879   13.579  151.594   13.860  122.534   5.5411  122.813   5.6429 -0.2790451 7.908572 
1 1 1    3    2   31 o  306.699   5.2866  946.778   30.586  958.656   53.041  940.861   37.437  307.652   8.6204  305.746   6.1223 1.906158 10.57323 
1 1 1    3    2   32 o  203.641   4.7457  418.164   19.328  420.284   27.427  416.073   27.242  204.152   6.7172  203.130   6.7056 1.022568 9.491348 
1 1 1    3    2   33 o   76.679   3.7861   59.060   5.7981   62.024   8.4805   56.457   7.9452   78.477   5.4032   74.882   5.3052 3.595062 7.572270 
1 1 1    3    2   34 o   97.698   3.8858   0.0000   0.0000  ?   ?    95.843   7.5928  ?   ?    97.698   3.8858      ?      ? 
1 1 1    3    2   35 o  117.859   3.9569   0.0000   0.0000  ?   ?   139.657   9.3272  ?   ?   117.859   3.9569      ?      ? 
1 1 1    3    2   36 o   40.290   3.7519   15.816   2.8781   18.399   5.0404   14.566   3.5058   42.584   5.9182   37.996   4.6133 4.587475 7.503807 
1 1 1    3    2   37 o   78.218   3.3941   62.992   4.9431   58.933   8.6046   64.991   6.0390   76.121   5.6519   80.314   3.7596 -4.193268 6.788134 
1 1 1    3    2   38 o   77.813   3.2148   59.330   4.7465   67.569   8.3420   55.386   5.7719   81.548   5.1148   74.078   3.8958 7.470070 6.429547 
1 1 1    3    2   39 o  104.923   3.3690  112.002   6.6719  111.573   11.502  112.220   8.1908  104.488   5.5038  105.359   3.8871 -0.8710861 6.738071 
1 1 1    3    2   40 o   19.549   4.9047   2.8664   2.6706   5.9553   3.6896  -0.5331   3.8706   23.754   7.1691   15.344   6.6953 8.410514 9.809353 
1 1 1    3    2   41 o   47.035   2.9089   22.484   2.7329   21.449   3.8963   23.486   3.8342   45.946   4.2400   48.123   3.9837 -2.176918 5.817873 
1 1 1    3    2   42 o   34.829   3.4492   12.606   2.3328   11.592   3.6847   13.285   3.0137   33.531   5.4944   36.127   4.1711 -2.596031 6.898308 
1 1 1    3    2   43 o   56.571   3.0332   33.040   3.3673   30.949   5.1943   34.555   4.4225   54.876   4.7328   58.266   3.7950 -3.389999 6.066429 
1 1 1    3    2   44 o   44.231   4.0679   20.324   3.5255   19.710   4.5259   21.272   5.6223   43.571   5.1937   44.890   6.2622 -1.319008 8.135725 
1 1 1    3    2   45 o   44.211   3.5409   20.597   2.9553   19.617   5.0151   21.119   3.6579   43.081   5.8205   45.340   4.0339 -2.258514 7.081731 
1 1 1    3    2   46 o   70.184   2.5664   50.483   3.5766   50.383   4.7810   50.609   5.3896   70.209   3.4048   70.160   3.8410 0.4943085E-01 5.132800 
1 1 1    3    2   47 o   25.172   5.2997   6.9559   2.5842   6.9559   2.5842  ?   ?    25.172   5.2997  ?   ?       ?      ? 
1 1 1    3    2   48 o   52.587   4.3421   28.156   3.4343   27.094   3.7547   33.595   8.4971   51.207   3.6662   53.968   7.8724 -2.760971 8.684238 
1 1 1    3    2   49 o   28.005   4.4377   8.9830   2.4284   9.9039   3.3954   8.0186   3.4746   29.686   5.9286   26.324   6.6050 3.362913 8.875469 
1 1 1    3    2   50 o   34.930   4.6082   14.160   3.0697   13.122   4.8075   14.874   3.9888   32.956   7.4657   36.903   5.4044 -3.947346 9.216464 
1 1 1    3    2   51 o   18.077   4.0977   3.7539   1.7264   2.4224   2.8289   4.5441   2.1793   16.182   6.2102   19.972   5.3478 -3.790291 8.195436 
1 1 1    3    2   52 o   32.913   3.3173   11.805   2.1671   11.300   3.2172   12.225   2.9321   32.080   5.0143   33.746   4.3444 -1.665794 6.634526 
1 1 1    3    2   53 o   10.927   3.3950  -0.3978   1.3260   1.0238   2.4150  -1.0113   1.5865   13.270   5.5165   8.5842   3.9587 4.685601 6.789947 
1 1 1    3    2   54 o   38.521   3.1591   16.504   2.4161   15.071   3.5077   17.797   3.3327   36.649   4.7855   40.394   4.1253 -3.744537 6.318147 
1 1 1    3    2   55 o   15.701   3.8275   2.7977   1.4686   2.3292   2.1181   3.2314   2.0381   14.798   5.4446   16.605   5.3812 -1.806556 7.655071 
1 1 1    3    3    0 o  266.536   3.8573  711.663   29.052  711.663   29.052  711.663   29.052  266.536   5.4550  266.536   5.4550 -0.000000 0.000000 
1 1 1    3    3    1 o  446.014   5.7192  1993.81   51.015  2013.75   72.148  1973.87   72.145  448.249   8.0477  443.778   8.1285 4.470459 11.43848 
1 1 1    3    3    2 o  311.519   4.2837  972.022   26.677  1006.52   37.729  937.533   37.724  317.055   5.9499  305.982   6.1644 11.07245 8.567449 
1 1 1    3    3    3 o  383.319   5.0628  1472.63   38.799  1518.95   54.872  1426.31   54.869  389.361   7.0464  377.278   7.2717 12.08356 10.12569 
1 1 1    3    3    4 o  102.306   2.2494  104.284   4.5130  102.587   5.8127  106.859   7.1608  101.267   2.8700  103.346   3.4645 -2.078651 4.498828 
1 1 1    3    3    5 f  352.960   4.7160  1248.60   33.290  1260.07   47.076  1237.13   47.083  354.585   6.6382  351.335   6.7006 3.250122 9.432059 
1 1 1    3    3    6 o  139.417   2.8082  194.548   7.8302  194.297   11.069  194.801   11.078  139.327   3.9724  139.508   3.9704 -0.1806488 5.616384 
1 1 1    3    3    7 o  216.310   3.3566  468.577   14.521  463.194   20.527  473.969   20.543  215.065   4.7723  217.555   4.7214 -2.490372 6.713174 
1 1 1    3    3    8 o  276.470   3.9443  765.809   21.809  768.901   30.839  762.716   30.848  277.029   5.5659  275.910   5.5901 1.118683 7.888570 
1 1 1    3    3    9 o  294.645   4.1035  869.730   24.179  885.027   34.192  854.429   34.196  297.241   5.7515  292.048   5.8545 5.192474 8.207012 
1 1 1    3    3   10 o  272.307   3.5620  740.481   19.022  751.235   30.111  733.339   24.538  273.922   5.4964  270.691   4.5324 3.230164 7.124067 
1 1 1    3    3   11 o  206.609   3.2941  427.134   13.611  434.373   19.322  420.004   19.176  208.348   4.6370  204.871   4.6799 3.476379 6.588135 
1 1 1    3    3   12 o  298.523   5.7965  891.910   34.608  891.910   34.608  ?   ?   298.523   5.7965  ?   ?       ?      ? 
1 1 1    3    3   13 o  318.412   5.3567  1014.51   32.231  1013.11   39.549  1017.27   55.615  318.154   6.2154  318.670   8.7261 -0.5156555 10.71334 
1 1 1    3    3   14 o  331.865   6.3001  1102.33   41.815  1102.33   41.815  ?   ?   331.865   6.3001  ?   ?       ?      ? 
1 1 1    3    3   15 o  400.626   10.514  1609.17   84.245  1609.17   84.245  ?   ?   400.626   10.514  ?   ?       ?      ? 
1 1 1    3    3   16 o  625.860   15.492   0.0000   0.0000  ?   ?   3941.37  193.914  ?   ?   625.860   15.492      ?      ? 
1 1 1    3    3   18 o   91.659   3.6373   84.190   6.6594   81.040   9.5366   87.187   9.3033   89.981   5.2992   93.337   4.9837 -3.355179 7.274558 
1 1 1    3    3   19 o  408.050   7.5850  1672.56   61.884  1630.59   87.613  1714.33   87.422  402.918   10.872  413.182   10.579 -10.26447 15.16993 
1 1 1    3    3   20 o  115.350   3.7709  133.250   8.6986  134.207   12.402  132.324   12.204  115.757   5.3567  114.943   5.3088 0.8134079 7.541749 
1 1 1    3    3   21 o  442.446   8.1030  1973.46   71.702  1974.83  101.689  1972.09  101.117  442.591   11.488  442.302   11.431 0.2891541 16.20600 
1 1 1    3    3   22 o  150.214   5.7502   0.0000   0.0000  ?   ?   226.194   17.275  ?   ?   150.214   5.7502      ?      ? 
1 1 1    3    3   23 o  122.977   3.8530  151.741   9.4727  148.082   13.474  155.316   13.320  121.504   5.5447  124.450   5.3516 -2.945198 7.706022 
1 1 1    3    3   24 o  353.208   6.7535  1259.55   47.708  1263.79   67.564  1255.33   67.373  353.802   9.5483  352.613   9.5534 1.188507 13.50700 
1 1 1    3    3   25 o   49.580   3.6457   24.711   3.5969   21.711   5.0568   27.783   5.1173   46.520   5.4351   52.641   4.8605 -6.121651 7.291418 
1 1 1    3    3   26 f  203.328   4.7318  416.309   19.208  388.409   27.203  444.050   27.125  196.485   6.9224  210.171   6.4531 -13.68584 9.463685 
1 1 1    3    3   27 o   45.686   3.8683   21.035   3.5211   19.312   5.0455   22.671   4.9162   43.845   5.7537   47.527   5.1720 -3.681042 7.736598 
1 1 1    3    3   28 o  202.575   4.7275  413.046   19.143  398.552   27.143  427.388   27.001  199.013   6.8194  206.137   6.5493 -7.123779 9.455067 
1 1 1    3    3   29 o  338.423   9.3063  1159.64   62.989  1159.64   62.989  ?   ?   338.423   9.3063  ?   ?       ?      ? 
1 1 1    3    3   30 o  247.877   7.5074  619.979   37.218  619.979   37.218  ?   ?   247.877   7.5074  ?   ?       ?      ? 
1 1 1    3    3   31 o   42.896   6.5383   18.538   5.6094   18.538   5.6094  ?   ?    42.896   6.5383  ?   ?       ?      ? 
1 1 1    3    3   32 o  212.294   4.8591  454.790   20.628  447.892   29.281  461.585   29.064  210.675   6.9494  213.914   6.7933 -3.239227 9.718213 
1 1 1    3    3   33 o  259.254   4.7588  681.109   23.233  675.348   40.208  683.997   28.465  257.937   7.7942  260.570   5.4621 -2.633148 9.517570 
1 1 1    3    3   34 f  202.025   4.7028   0.0000   0.0000  ?   ?   410.642   19.002  ?   ?   202.025   4.7028      ?      ? 
1 1 1    3    3   35 o   58.893   3.9700   0.0000   0.0000  ?   ?    34.877   4.6761  ?   ?    58.893   3.9700      ?      ? 
1 1 1    3    3   36 o   41.472   4.2451   0.0000   0.0000  ?   ?    17.331   3.5211  ?   ?    41.472   4.2451      ?      ? 
1 1 1    3    3   37 o   84.847   3.2025   71.773   5.1607   76.029   8.9199   69.631   6.3272   86.574   5.1516   83.119   3.8061 3.454422 6.405083 
1 1 1    3    3   38 o   85.768   3.3222   76.141   5.3151   70.040   9.1743   79.223   6.5209   82.902   5.5332   88.634   3.6785 -5.732140 6.644412 
1 1 1    3    3   39 o  100.565   3.3623  103.718   6.3414  100.032   10.975  105.565   7.7695   98.919   5.5476  102.211   3.8007 -3.292458 6.724691 
1 1 1    3    3   40 o  104.564   3.3565  110.917   6.6449  112.845   11.442  109.935   8.1625  104.941   5.4515  104.188   3.9172 0.7531204 6.712915 
1 1 1    3    3   41 o   14.934   4.1343   1.4068   1.7017   1.7092   2.9910   1.2621   2.0693   16.189   6.3486   13.678   5.2976 2.510804 8.268552 
1 1 1    3    3   42 o   56.853   2.9183   32.505   3.2750   35.287   5.1371   30.600   4.2508   58.818   4.3670   54.888   3.8723 3.929813 5.836515 
1 1 1    3    3   43 o   18.673   4.2620   3.7997   1.9245   5.0513   2.2056  -0.1936   3.9395   21.699   5.1522   15.647   6.7906 6.051916 8.523968 
1 1 1    3    3   44 o   36.633   3.3474   13.419   2.4129   16.497   3.8514   11.430   3.0957   39.964   4.8185   33.303   4.6479 6.661388 6.694849 
1 1 1    3    3   45 o   46.433   3.5200   22.799   3.0665   21.403   5.2453   23.524   3.7796   44.990   5.8294   47.876   3.9473 -2.885735 7.040096 
1 1 1    3    3   46 f   17.507   4.2854   3.1084   1.8505   3.8141   2.3094   1.8424   3.0931   18.799   5.6716   16.214   6.4258 2.584723 8.570748 
1 1 1    3    3   47 o   30.054   3.8852   9.4986   2.1689   8.8714   2.6530   10.763   3.7662   29.109   4.5569   30.999   6.2939 -1.889420 7.770401 
1 1 1    3    3   48 o   69.241   2.9620   50.126   4.0675   49.520   6.1331   50.602   5.4347   68.666   4.4659   69.815   3.8922 -1.148651 5.923982 
1 1 1    3    3   49 o   31.606   4.4179   12.262   2.5532   14.449   3.1627   8.1686   4.3264   37.107   4.2615   26.104   7.7401 11.00262 8.835736 
1 1 1    3    3   50 o   14.158   6.0779   0.4999   3.0924   0.4999   3.0924  ?   ?    14.158   6.0779  ?   ?       ?      ? 
1 1 1    3    3   51 o   37.592   3.7612   14.774   2.5634   17.456   4.9020   13.764   3.0074   39.172   6.2570   36.012   4.1755 3.159344 7.522357 
1 1 1    3    3   52 o   21.733   4.2021   5.6327   1.9171   4.3438   2.8104   6.7545   2.6218   19.298   6.3202   24.168   5.5396 -4.870066 8.404272 
1 1 1    3    3   53 o   25.112   4.2893   7.3589   2.0776   8.6427   3.4286   6.6139   2.6118   26.522   6.5044   23.701   5.5933 2.821218 8.578572 
1 1 1    3    3   54 o   22.596   4.3118   6.1833   1.9363   7.0342   3.2290   5.7056   2.4196   23.430   6.6064   21.762   5.5428 1.668341 8.623676 
1 1 1    3    3   55 o   25.124   4.3400   7.8420   2.1316   7.9428   3.3886   7.7760   2.7420   24.794   6.6818   25.454   5.5406 -0.6598511 8.680077 
1 1 1    3    4    0 o  308.099   4.2667  951.009   37.150  951.009   37.150  951.009   37.150  308.099   6.0340  308.099   6.0340 -0.000000 0.000000 
1 1 1    3    4    1 o  153.451   2.8843  235.632   8.8516  233.657   12.521  237.605   12.515  152.808   4.0971  154.094   4.0607 -1.286453 5.768502 
1 1 1    3    4    2 o  404.912   5.2770  1643.31   42.735  1643.38   60.436  1643.24   60.436  404.921   7.4627  404.904   7.4630 0.1641846E-01 10.55406 
1 1 1    3    4    3 f  304.078   4.2307  926.145   25.728  914.306   36.379  937.992   36.391  302.130   6.0204  306.025   5.9457 -3.894440 8.461492 
1 1 1    3    4    4 o  280.106   4.0006  786.009   22.404  762.075   31.675  809.974   31.695  275.831   5.7417  284.381   5.5726 -8.550079 8.001279 
1 1 1    3    4    5 o  237.320   3.6034  564.094   17.100  551.800   24.178  576.398   24.188  234.729   5.1502  239.911   5.0411 -5.182175 7.206754 
1 1 1    3    4    6 o  248.307   3.6833  617.662   18.289  629.471   25.863  605.848   25.867  250.686   5.1584  245.929   5.2591 4.756943 7.366596 
1 1 1    3    4    7 o  149.692   2.5966  223.699   7.6148  221.487   9.8028  227.063   12.092  148.774   3.2945  150.610   4.0143 -1.836258 5.193115 
1 1 1    3    4    8 f   90.751   2.4995   82.449   4.5346   85.076   6.3989   79.800   6.4269   92.205   3.4699   89.298   3.5986 2.907104 4.999018 
1 1 1    3    4    9 o  376.519   4.9499  1420.95   37.271  1397.08   52.699  1444.83   52.719  373.349   7.0576  379.689   6.9424 -6.339600 9.899822 
1 1 1    3    4   10 o  129.579   2.7432  168.001   7.1091  168.871   10.042  167.127   10.066  129.916   3.8649  129.243   3.8941 0.6729279 5.486430 
1 1 1    3    4   11 o  435.112   5.5494  1896.53   48.291  1913.28   68.289  1879.76   68.298  437.038   7.8128  433.185   7.8832 3.852203 11.09885 
1 1 1    3    4   12 f  460.892   7.2834  2108.17   63.665  2063.59   78.059  2196.74  110.033  453.866   8.5993  467.919   11.758 -14.05377 14.56679 
1 1 1    3    4   13 o   98.287   3.1464   95.836   5.9330   93.852   7.3727   99.481   9.9944   96.862   3.8058   99.712   5.0116 -2.850609 6.292873 
1 1 1    3    4   14 o  347.217   6.5048  1206.75   45.171  1206.75   45.171  ?   ?   347.217   6.5048  ?   ?       ?      ? 
1 1 1    3    4   15 f  678.305   10.151  4587.42  130.216  4734.92  225.832  4513.95  159.379  685.885   16.463  670.726   11.881 15.15826 20.30234 
1 1 1    3    4   16 o  409.981   7.5778   0.0000   0.0000  ?   ?   1683.44   62.135  ?   ?   409.981   7.5778      ?      ? 
1 1 1    3    4   17 o   39.556   3.6469   0.0000   0.0000  ?   ?    15.653   2.8851  ?   ?    39.556   3.6469      ?      ? 
1 1 1    3    4   18 o  401.003   7.4458  1613.96   59.713  1597.62   84.561  1630.20   84.333  398.970   10.597  403.036   10.462 -4.066589 14.89167 
1 1 1    3    4   19 o  463.362   8.4115  2159.35   77.949  2142.87  110.350  2175.76  110.124  461.585   11.953  465.139   11.838 -3.554474 16.82306 
1 1 1    3    4   20 o  295.313   5.0587  881.386   28.150  895.142   34.598  854.444   48.418  298.899   5.7876  291.726   8.2986 7.172455 10.11747 
1 1 1    3    4   21 f   99.407   3.8685   99.421   7.6376   95.017   11.347  103.068   10.327   97.374   5.8266  101.441   5.0903 -4.066978 7.736911 
1 1 1    3    4   22 o  144.245   3.5004  206.705   9.6441  202.652   11.923  214.376   16.401  142.257   4.1907  146.234   5.6079 -3.976883 7.000778 
1 1 1    3    4   23 f  200.476   4.0439  399.925   15.424  392.695   18.991  413.937   26.439  197.934   4.7972  203.018   6.5115 -5.083420 8.087839 
1 1 1    3    4   24 o   39.022   3.9052   14.978   2.6834   6.8626   3.4454   27.492   4.2782   25.658   6.6580   52.387   4.0833 -26.72873 7.810375 
1 1 1    3    4   25 o  262.491   4.7124  693.145   23.393  694.573   28.758  690.353   40.216  263.105   5.4652  261.877   7.6784 1.228088 9.424773 
1 1 1    3    4   26 o   45.904   3.2626   20.833   2.9425   19.649   3.7757   22.665   4.6957   44.275   4.2639   47.533   4.9394 -3.257557 6.525266 
1 1 1    3    4   27 o  125.473   3.8946  158.155   9.7686  152.947   13.846  163.316   13.784  123.406   5.6099  127.539   5.4039 -4.134064 7.789264 
1 1 1    3    4   28 o  114.243   3.8059  131.042   8.6946  129.859   12.366  132.200   12.227  113.728   5.4369  114.758   5.3272 -1.029755 7.611758 
1 1 1    3    4   29 o  112.575   3.7893  127.186   8.5227  135.527   12.213  119.267   11.899  116.180   5.2561  108.970   5.4597 7.209480 7.578607 
1 1 1    3    4   30 o   98.064   5.2730   96.597   10.342   96.597   10.342  ?   ?    98.064   5.2730  ?   ?       ?      ? 
1 1 1    3    4   31 o  113.114   5.4849  128.627   12.408  128.627   12.408  ?   ?   113.114   5.4849  ?   ?       ?      ? 
1 1 1    3    4   32 o  148.214   5.8784  221.150   17.425  221.150   17.425  ?   ?   148.214   5.8784  ?   ?       ?      ? 
1 1 1    3    4   33 o  154.134   4.2011  239.723   12.949  238.010   18.428  241.394   18.199  153.577   5.9997  154.692   5.8823 -1.115158 8.402282 
1 1 1    3    4   34 o  103.040   3.3721  106.956   6.7034  107.247   8.4417  106.460   11.029  103.317   4.0854  102.763   5.3661 0.5542068 6.744301 
1 1 1    3    4   35 f  101.382   3.8653  109.760   6.8854   91.181   12.770  117.376   8.1758   94.705   6.7417  108.058   3.7831 -13.35237 7.730635 
1 1 1    3    4   36 o   84.379   3.6220   71.527   5.4748   73.128   10.429   70.918   6.4325   84.815   6.1478   83.943   3.8314 0.8715973 7.244028 
1 1 1    3    4   37 o  112.628   3.4259  129.966   7.2304  124.165   12.507  132.879   8.8614  110.455   5.6614  114.801   3.8595 -4.346367 6.851820 
1 1 1    3    4   38 o   99.516   3.3194  100.041   6.2186  101.586   10.830   99.282   7.5953   99.855   5.4231   99.176   3.8292 0.6786194 6.638734 
1 1 1    3    4   39 o   23.665   4.6070   5.6938   2.1490   6.8567   3.7528   5.1264   2.6213   25.348   7.1140   21.982   5.8556 3.366671 9.213988 
1 1 1    3    4   40 o   94.397   2.8128   90.561   5.2866   87.002   7.7589   93.645   7.2228   92.593   4.1898   96.201   3.7540 -3.608139 5.625522 
1 1 1    3    4   41 o   19.009   5.4768   1.1635   1.8369   5.4212   6.9305   0.8418   1.9051   25.449   9.7338   12.569   5.0233 12.87951 10.95353 
1 1 1    3    4   42 o  127.042   2.9265  164.161   7.4283  169.129   10.801  159.701   10.232  128.834   4.1919  125.250   4.0848 3.583534 5.852968 
1 1 1    3    4   43 o   65.603   3.5771   44.479   4.5814   44.690   5.8880   44.157   7.2933   66.028   4.4587   65.177   5.5949 0.8509521 7.154258 
1 1 1    3    4   44 o   22.550   4.3513   5.7777   2.0779   3.5972   3.3730   7.1113   2.6379   19.378   6.8957   25.722   5.3088 -6.344471 8.702556 
1 1 1    3    4   45 o   42.323   3.7713   18.737   3.1639   18.488   4.1953   19.066   4.8179   42.122   4.9800   42.525   5.6649 -0.4026375 7.542622 
1 1 1    3    4   46 o   45.686   4.0165   22.179   3.6554   22.535   5.4296   21.883   4.9435   45.906   5.9138   45.466   5.4365 0.4401703 8.032984 
1 1 1    3    4   47 o   22.264   3.8379   5.4741   1.6937   5.2814   2.3254   5.6918   2.4717   21.865   5.3534   22.663   5.5009 -0.7981110 7.675809 
1 1 1    3    4   48 o   26.414   4.5015   7.6927   2.2230   8.7852   3.9846   7.1991   2.6786   27.364   7.1877   25.463   5.4213 1.901220 9.002979 
1 1 1    3    4   49 o   29.973   3.5925   9.3763   2.0731   7.8857   2.6392   11.777   3.3496   26.771   5.1123   33.174   5.0486 -6.402922 7.184940 
1 1 1    3    4   50 o   57.762   3.8321   37.027   4.3100   39.521   5.6440   33.538   6.6755   60.794   4.6419   54.730   6.0985 6.063953 7.664146 
1 1 1    3    4   51 o   39.765   4.1875   17.801   3.2982   17.382   4.9645   18.132   4.4128   39.008   6.3635   40.523   5.4448 -1.515163 8.374930 
1 1 1    3    4   52 o   26.031   4.1773   8.3364   2.2234   10.890   2.9512   4.9845   3.3812   31.646   4.6629   20.416   6.9323 11.22952 8.354612 
1 1 1    3    4   53 o   17.707   4.3928   3.3823   1.8210   4.2788   3.2622   2.9765   2.1948   19.065   6.7818   16.349   5.5852 2.716030 8.785656 
1 1 1    3    4   54 o   16.502   4.3007   3.0365   1.7669   2.7235   3.4180   3.1506   2.0641   16.557   6.6819   16.448   5.4163 0.1088200 8.601426 
1 1 1    3    4   55 o   43.645   3.3771   21.544   2.9225   20.952   4.3735   22.022   3.9284   42.735   5.1171   44.555   4.4084 -1.820686 6.754162 
1 1 1    3    5    0 o   84.727   2.4920   72.179   5.9496   72.179   5.9496   72.179   5.9496   84.727   3.5243   84.727   3.5243 -0.000000 0.000000 
1 1 1    3    5    1 o  207.161   3.3073  429.704   13.697  443.458   19.374  415.960   19.368  210.480   4.6024  203.843   4.7508 6.636826 6.614511 
1 1 1    3    5    2 o  203.887   3.2834  416.156   13.388  421.622   18.936  410.694   18.931  205.227   4.6135  202.547   4.6731 2.679810 6.566797 
1 1 1    3    5    3 o  257.073   3.7938  661.872   19.505  664.009   27.586  659.735   27.584  257.488   5.3567  256.657   5.3737 0.8312683 7.587543 
1 1 1    3    5    4 o  194.431   3.2211  378.490   12.525  380.418   17.715  376.561   17.713  194.927   4.5439  193.935   4.5667 0.9917450 6.442147 
1 1 1    3    5    5 o  200.895   3.2358  404.151   12.999  395.752   18.376  412.562   18.391  198.803   4.6217  202.987   4.5301 -4.183472 6.471635 
1 1 1    3    5    6 o  283.570   3.5966  798.901   20.049  771.680   25.859  839.918   31.743  277.601   4.6576  289.539   5.4817 -11.93753 7.193235 
1 1 1    3    5    7 o  164.915   2.6853  270.857   8.6887  265.488   11.193  278.998   13.783  162.881   3.4360  166.949   4.1278 -4.067429 5.370695 
1 1 1    3    5    8 o  318.304   3.9069  1011.92   24.389  1000.72   31.456  1028.79   38.618  316.148   4.9749  320.459   6.0254 -4.310699 7.813822 
1 1 1    3    5    9 o  333.055   4.1414  1110.67   27.017  1110.36   34.848  1111.15   42.775  333.041   5.2317  333.069   6.4213 -0.2828979E-01 8.282746 
1 1 1    3    5   10 o  274.577   3.9308  754.653   21.586  759.427   30.522  749.876   30.532  275.446   5.5404  273.707   5.5776 1.739410 7.861614 
1 1 1    3    5   11 f  130.482   3.3603  169.111   8.2422  166.768   10.031  173.981   14.462  129.114   3.8844  131.851   5.4843 -2.737457 6.720551 
1 1 1    3    5   12 o  322.495   5.3592  1048.77   32.547  1063.70   39.960  1019.34   56.098  326.002   6.1288  318.987   8.7932 7.015717 10.71836 
1 1 1    3    5   13 o  276.509   5.5096  765.090   30.469  765.090   30.469  ?   ?   276.509   5.5096  ?   ?       ?      ? 
1 1 1    3    5   14 o  433.407   7.8937  1884.09   68.406  1833.94   96.706  1934.33   96.775  427.617   11.308  439.197   11.017 -11.58072 15.78732 
1 1 1    3    5   15 o  507.019   9.1127   0.0000   0.0000  ?   ?   2575.98   92.406  ?   ?   507.019   9.1127      ?      ? 
1 1 1    3    5   16 o  407.182   7.3263   0.0000   0.0000  ?   ?   1660.49   59.662  ?   ?   407.182   7.3263      ?      ? 
1 1 1    3    5   17 o  466.360   8.5131   0.0000   0.0000  ?   ?   2179.88   79.403  ?   ?   466.360   8.5131      ?      ? 
1 1 1    3    5   18 o  167.989   3.6191  282.068   11.465  283.609   19.880  281.300   14.033  168.308   5.9058  167.670   4.1848 0.6374512 7.238143 
1 1 1    3    5   19 o  453.489   7.0616  2052.84   60.537  2105.33  104.920  2026.65   74.119  457.484   11.467  449.495   8.2447 7.989227 14.12328 
1 1 1    3    5   20 o  199.341   6.4920   0.0000   0.0000  ?   ?   398.383   25.882  ?   ?   199.341   6.4920      ?      ? 
1 1 1    3    5   21 o  234.773   5.0641  552.826   23.773  561.173   34.049  544.886   33.208  236.497   7.1986  233.048   7.1247 3.449265 10.12823 
1 1 1    3    5   22 o  303.006   5.2108  921.789   29.873  920.427   36.709  924.457   51.400  302.905   6.0595  303.107   8.4788 -0.2028503 10.42154 
1 1 1    3    5   23 o  267.576   4.7496  723.579   23.989  732.483   29.513  706.241   41.183  270.227   5.4608  264.924   7.7727 5.303040 9.499204 
1 1 1    3    5   24 o  292.941   5.0865  859.104   28.245  851.157   34.713  874.672   48.588  291.197   5.9605  294.686   8.2441 -3.489227 10.17308 
1 1 1    3    5   25 o  107.642   3.2132  114.450   6.6556  110.188   8.2742  122.262   11.203  104.876   3.9448  110.407   5.0733 -5.531273 6.426501 
1 1 1    3    5   26 o   84.464   3.1594   72.052   5.1220   73.445   6.4335   69.639   8.4649   85.620   3.7570   83.307   5.0805 2.312981 6.318765 
1 1 1    3    5   27 o  235.804   4.4220  552.755   19.851  539.118   24.425  579.290   34.072  231.750   5.2697  239.859   7.1025 -8.109039 8.843950 
1 1 1    3    5   28 o  261.639   4.6908  687.837   23.281  686.067   28.680  691.256   39.861  261.393   5.4861  261.885   7.6104 -0.4920959 9.381671 
1 1 1    3    5   29 o  176.292   3.7802  311.638   12.704  310.509   15.732  313.755   21.539  175.947   4.4706  176.636   6.0971 -0.6887360 7.560449 
1 1 1    3    5   30 o  127.245   3.4732  163.588   8.4796  166.325   10.639  158.821   14.041  128.787   4.1303  125.703   5.5851 3.083832 6.946455 
1 1 1    3    5   31 o  169.296   6.5245  288.788   22.091  288.788   22.091  ?   ?   169.296   6.5245  ?   ?       ?      ? 
1 1 1    3    5   32 o   62.592   4.5235   39.341   5.6627   39.341   5.6627  ?   ?    62.592   4.5235  ?   ?       ?      ? 
1 1 1    3    5   33 o  197.725   4.7616  393.242   18.830  393.242   18.830  ?   ?   197.725   4.7616  ?   ?       ?      ? 
1 1 1    3    5   34 o  124.267   3.3479  144.761   8.0282  109.541   9.9807  209.320   13.513  104.315   4.7839  144.219   4.6848 -39.90405 6.695740 
1 1 1    3    5   35 o   80.082   4.0064   64.061   6.2964   69.203   10.071   60.761   8.0676   82.611   6.0954   77.554   5.2012 5.056290 8.012876 
1 1 1    3    5   36 o  117.536   5.4546   0.0000   0.0000  ?   ?   140.023   12.822  ?   ?   117.536   5.4546      ?      ? 
1 1 1    3    5   37 o   85.590   3.7174   74.369   6.3589   75.194   9.1881   73.611   8.8095   86.024   5.3405   85.155   5.1726 0.8684540 7.434815 
1 1 1    3    5   38 o   36.695   3.4479   13.688   2.4942   13.615   3.8606   13.739   3.2676   36.563   5.2793   36.827   4.4364 -0.2642250 6.895888 
1 1 1    3    5   39 o  104.046   2.8173  109.404   5.8473  110.917   8.6105  108.109   7.9658  104.674   4.1130  103.418   3.8513 1.255768 5.634651 
1 1 1    3    5   40 o   50.275   3.0791   25.871   3.0518   24.445   4.6519   26.949   4.0435   48.974   4.7494   51.576   3.9200 -2.602188 6.158175 
1 1 1    3    5   41 o   44.141   3.0854   19.102   2.6688   23.722   4.3359   16.284   3.3863   48.257   4.4925   40.024   4.2303 8.233494 6.170720 
1 1 1    3    5   42 o   63.052   2.8698   40.850   3.5786   37.433   5.3301   43.655   4.8288   60.528   4.4030   65.575   3.6819 -5.047215 5.739542 
1 1 1    3    5   43 o   39.200   3.2194   15.673   2.5051   16.605   3.8233   14.972   3.3162   40.168   4.7591   38.233   4.3368 1.934177 6.438728 
1 1 1    3    5   44 o   16.541   4.2477   2.2819   1.7544   3.2683   2.9717   1.7543   2.1736   18.414   6.4806   14.668   5.4931 3.745948 8.495458 
1 1 1    3    5   45 f   39.123   3.9160   16.191   3.0389   17.033   4.1209   15.187   4.4992   40.391   5.1013   37.855   5.9427 2.535709 7.831926 
1 1 1    3    5   46 o   31.070   4.2120   10.521   2.3806   10.485   4.2408   10.538   2.8765   30.330   7.1077   31.809   4.5215 -1.478687 8.423984 
1 1 1    3    5   47 o   42.280   3.2151   18.641   2.6983   19.357   4.1023   18.095   3.5823   42.891   4.7823   41.668   4.2985 1.222492 6.430207 
1 1 1    3    5   48 o   42.557   2.9427   18.602   2.4718   14.938   3.2840   23.392   3.7544   37.719   4.3533   47.395   3.9607 -9.676262 5.885465 
1 1 1    3    5   49 o   25.300   3.9124   7.3071   1.9648   8.9873   2.6501   5.2562   2.9279   29.147   4.5460   21.453   6.3687 7.693853 7.824758 
1 1 1    3    5   50 o   35.977   3.3349   14.078   2.3360   14.972   3.0501   12.809   3.6330   37.700   4.0451   34.253   5.3031 3.446831 6.669781 
1 1 1    3    5   51 o   30.795   4.3191   11.085   2.5536   9.7516   3.9755   12.022   3.3319   28.355   7.0350   33.236   5.0126 -4.880535 8.638110 
1 1 1    3    5   52 o   22.762   5.4848   6.3463   2.8014   7.1290   5.3003   6.0429   3.3000   23.340   8.6100   22.185   6.7971 1.154968 10.96967 
1 1 1    3    5   53 o   26.694   6.2142   9.6931   3.5269   9.4680   3.9842   10.508   7.5817   27.293   7.1958   26.095   10.133 1.198265 12.42834 
1 1 1    3    5   54 o   13.341   3.9568   0.8600   1.7526   2.1127   2.8106   0.0630   2.2418   15.161   6.0837   11.522   5.0609 3.638304 7.913580 
1 1 1    3    5   55 o   17.090   4.1040   3.5552   1.7135   2.4270   2.8263   4.2109   2.1546   15.523   6.1454   18.658   5.4411 -3.134189 8.208042 
1 1 1    3    6    0 o  121.670   2.6798  148.525   9.2025  148.525   9.2025  148.525   9.2025  121.670   3.7898  121.670   3.7898 -0.000000 0.000000 
1 1 1    3    6    1 o  127.830   2.7246  163.596   6.9625  157.871   9.8477  169.317   9.8453  125.592   3.9205  130.069   3.7846 -4.477127 5.449232 
1 1 1    3    6    2 o  222.657   3.4743  496.527   15.468  484.299   21.865  508.777   21.885  219.908   4.9714  225.405   4.8547 -5.496429 6.948596 
1 1 1    3    6    3 o  169.311   3.0224  287.129   10.226  272.829   14.446  301.491   14.477  165.079   4.3754  173.543   4.1709 -8.463943 6.044870 
1 1 1    3    6    4 o  330.585   4.5526  1095.72   30.101  1098.66   42.573  1092.79   42.564  331.029   6.4304  330.140   6.4464 0.8885803 9.105286 
1 1 1    3    6    5 o  319.304   3.9943  1020.37   25.003  1015.46   32.270  1027.74   39.549  318.407   5.0675  320.202   6.1757 -1.795135 7.988636 
1 1 1    3    6    6 f  161.748   2.6542  261.361   8.4123  259.482   10.840  264.207   13.339  161.031   3.3657  162.464   4.1051 -1.433395 5.308495 
1 1 1    3    6    7 o  207.361   3.0113  426.199   12.276  408.857   15.820  452.455   19.465  202.124   3.9134  212.597   4.5778 -10.47353 6.022528 
1 1 1    3    6    8 o  401.494   4.7003  1614.33   36.976  1612.03   47.709  1617.79   58.511  401.209   5.9457  401.779   7.2815 -0.5700073 9.400600 
1 1 1    3    6    9 o  338.500   3.6523  1146.85   24.725  1155.22   34.958  1138.46   34.976  339.737   5.1448  337.262   5.1853 2.475342 7.304574 
1 1 1    3    6   10 o  247.377   3.3261  611.318   16.127  607.334   20.795  617.328   25.544  246.382   4.2201  248.372   5.1423 -1.989807 6.652223 
1 1 1    3    6   11 o  317.280   3.8500  1000.82   24.000  973.724   30.965  1041.59   37.984  311.954   4.9631  322.605   5.8870 -10.65051 7.699919 
1 1 1    3    6   12 o  393.471   7.3537  1552.24   57.856  1516.29   81.900  1588.05   81.742  388.910   10.529  398.032   10.268 -9.121765 14.70732 
1 1 1    3    6   13 o  223.932   6.9357  501.999   31.062  501.999   31.062  ?   ?   223.932   6.9357  ?   ?       ?      ? 
1 1 1    3    6   14 o  376.149   6.1235  1423.04   43.326  1400.68   75.090  1434.20   53.047  373.810   10.044  378.489   7.0078 -4.679108 12.24696 
1 1 1    3    6   15 o  278.476   5.6920   0.0000   0.0000  ?   ?   776.146   31.702  ?   ?   278.476   5.6920      ?      ? 
1 1 1    3    6   16 o  599.383   9.0005  3585.86  101.914  3683.47  176.928  3537.40  124.675  604.984   14.623  593.782   10.498 11.20154 18.00100 
1 1 1    3    6   17 o  254.840   4.3600  633.383   21.039  701.851   36.971  600.593   25.586  264.717   6.9832  244.962   5.2223 19.75470 8.719930 
1 1 1    3    6   18 o  218.507   3.3638  477.752   14.691  501.589   20.947  454.676   20.610  223.872   4.6783  213.141   4.8348 10.73195 6.727672 
1 1 1    3    6   19 o  247.780   5.2115  615.666   25.826  618.416   36.665  612.959   36.383  248.328   7.3823  247.232   7.3581 1.095657 10.42306 
1 1 1    3    6   20 o  260.883   7.7917  683.140   40.654  683.140   40.654  ?   ?   260.883   7.7917  ?   ?       ?      ? 
1 1 1    3    6   21 o  131.334   3.3313  171.574   8.2649  176.316   14.356  169.224   10.108  132.650   5.4112  130.018   3.8872 2.631622 6.662655 
1 1 1    3    6   22 o  233.793   4.3792  552.374   19.339  560.413   23.822  536.832   33.121  236.448   5.0374  231.137   7.1649 5.310196 8.758471 
1 1 1    3    6   23 o  324.259   5.4718  1057.22   33.564  1055.50   41.240  1060.59   57.765  324.198   6.3603  324.321   8.9055 -0.1234436 10.94354 
1 1 1    3    6   24 o  140.572   3.4676  198.820   9.2795  200.441   11.506  195.804   15.694  141.451   4.0672  139.693   5.6174 1.758102 6.935236 
1 1 1    3    6   25 o  104.347   3.2406  110.659   6.4452  114.376   8.0590  104.061   10.736  106.855   3.7710  101.840   5.2711 5.015518 6.481157 
1 1 1    3    6   26 o  160.039   3.6236  259.976   10.985  266.545   13.609  247.697   18.607  163.069   4.1729  157.010   5.9254 6.059601 7.247296 
1 1 1    3    6   27 o   47.294   3.2546   22.306   3.0352   21.712   3.9494   23.164   4.7437   46.539   4.2431   48.049   4.9363 -1.509834 6.509264 
1 1 1    3    6   28 o  138.385   3.4579  192.623   9.1592  193.826   11.425  190.458   15.323  139.059   4.1079  137.712   5.5635 1.347397 6.915739 
1 1 1    3    6   29 o   96.173   3.2413   93.753   6.0110   96.607   7.6202   89.052   9.7797   98.174   3.8810   94.171   5.1926 4.003746 6.482639 
1 1 1    3    6   30 o   56.659   3.4138   31.989   3.8517   29.740   5.1613   34.815   5.7863   54.432   4.7410   58.885   4.9132 -4.452896 6.827651 
1 1 1    3    6   31 o   88.544   3.3153   78.104   5.7635   75.659   7.4188   81.827   9.1535   86.839   4.2716   90.249   5.0712 -3.409798 6.630538 
1 1 1    3    6   32 o  234.143   5.1166  551.356   23.960  551.356   23.960  ?   ?   234.143   5.1166  ?   ?       ?      ? 
1 1 1    3    6   33 o  103.377   4.0801  107.336   8.4358  107.336   8.4358  ?   ?   103.377   4.0801  ?   ?       ?      ? 
1 1 1    3    6   34 o   76.661   5.2243   59.259   8.0100   59.259   8.0100  ?   ?    76.661   5.2243  ?   ?       ?      ? 
1 1 1    3    6   35 o   37.355   5.4609   0.0000   0.0000  ?   ?    14.116   4.0799  ?   ?    37.355   5.4609      ?      ? 
1 1 1    3    6   36 o   44.266   5.2857   0.0000   0.0000  ?   ?    19.858   4.6796  ?   ?    44.266   5.2857      ?      ? 
1 1 1    3    6   37 o   42.076   5.0278   17.526   3.7401   20.897   7.1810   16.272   4.3813   44.159   8.4328   39.993   5.4776 4.165878 10.05565 
1 1 1    3    6   38 o   61.722   3.3769   39.482   4.0591   43.080   5.3334   34.529   6.2576   65.260   4.0862   58.183   5.3774 7.077061 6.753817 
1 1 1    3    6   39 o   89.197   3.3466   82.487   5.7671   88.088   7.4227   73.956   9.1607   93.308   3.9775   85.086   5.3832 8.222214 6.693269 
1 1 1    3    6   40 o   75.881   3.2837   58.551   4.8792   58.179   6.2847   59.116   7.7410   75.717   4.1502   76.045   5.0898 -0.3278885 6.567306 
1 1 1    3    6   41 o   14.708   4.1574   1.1910   1.7492   1.3790   3.0891   1.1023   2.1222   15.901   6.3791   13.514   5.3330 2.386692 8.314732 
1 1 1    3    6   42 o  129.517   3.6159  174.021   8.8985  176.745   11.050  168.995   15.008  131.596   4.1986  127.439   5.8883 4.156654 7.231895 
1 1 1    3    6   43 o   51.575   2.9893   26.986   3.0587   32.264   4.5462   22.620   4.1345   56.192   4.0452   46.958   4.4023 9.233871 5.978640 
1 1 1    3    6   44 o   62.560   3.7464   40.744   4.6851   42.498   6.6727   39.039   6.5798   63.925   5.2192   61.196   5.3760 2.728523 7.492709 
1 1 1    3    6   45 o   11.496   3.5400  -0.4674   1.5768   0.6217   2.1480  -1.7402   2.3221   12.672   5.2311   10.321   4.7709 2.351036 7.079974 
1 1 1    3    6   46 o   15.946   4.0753   2.3847   1.7052   1.0644   2.8146   3.1503   2.1432   14.629   6.0053   17.262   5.5107 -2.632757 8.150549 
1 1 1    3    6   47 o   56.013   4.5045   31.842   3.9770   38.534   9.3168   30.351   4.3978   57.946   8.0392   54.080   4.0660 3.865868 9.008979 
1 1 1    3    6   48 o   26.274   4.4110   8.1300   2.2932   6.2683   3.5510   9.4619   3.0034   23.242   7.0370   29.306   5.3204 -6.064280 8.821910 
1 1 1    3    6   49 o   31.133   4.2980   10.801   2.3987   10.690   2.8562   11.065   4.4188   31.789   4.4924   30.477   7.3287 1.312593 8.595978 
1 1 1    3    6   50 o   29.147   3.7014   9.5738   2.0683   7.8557   3.0559   11.026   2.8096   26.090   5.9812   32.204   4.3622 -6.114262 7.402892 
1 1 1    3    6   51 o   37.590   4.5462   16.333   3.3264   16.272   4.9245   16.384   4.5110   36.988   6.9134   38.192   5.9056 -1.204048 9.092358 
1 1 1    3    6   52 o   19.992   4.5922   4.4643   1.9205   5.6255   3.7529   4.0523   2.2353   21.312   7.3034   18.673   5.5691 2.639744 9.184490 
1 1 1    3    6   53 o   22.840   4.7302   6.5862   2.3525   7.6629   3.1178   5.1629   3.5846   25.169   6.2211   20.511   7.1273 4.658854 9.460424 
1 1 1    3    6   54 o   21.280   4.3428   5.1841   2.0652   8.7504   3.2428   2.7506   2.6786   26.554   6.2105   16.007   6.0720 10.54749 8.685575 
1 1 1    3    6   55 o   13.294   3.7710   1.4509   1.5294   1.9721   2.2560   1.0077   2.0804   14.190   5.5240   12.398   5.1349 1.792067 7.542020 
1 1 1    3    7    0 o  201.728   3.2984  407.873   18.797  407.873   18.797  407.873   18.797  201.728   4.6646  201.728   4.6646 -0.000000 0.000000 
1 1 1    3    7    1 o  264.508   3.8539  700.973   20.387  695.467   28.834  706.477   28.830  263.467   5.4720  265.549   5.4284 -2.081329 7.707854 
1 1 1    3    7    2 o  470.503   6.0041  2223.93   56.496  2197.11   79.899  2250.74   79.896  467.654   8.5425  473.353   8.4394 -5.699310 12.00822 
1 1 1    3    7    3 o  225.081   3.4992  507.488   15.747  522.947   22.284  492.071   22.255  228.510   4.8760  221.652   5.0202 6.858322 6.998436 
1 1 1    3    7    4 o  168.266   2.7291  280.257   9.0359  266.964   11.653  300.307   14.311  163.328   3.5672  173.205   4.1311 -9.877045 5.458128 
1 1 1    3    7    5 o  325.288   4.0482  1054.92   25.858  1033.89   33.369  1086.54   40.908  321.301   5.1928  329.275   6.2119 -7.974243 8.096457 
1 1 1    3    7    6 o  225.832   3.1963  511.108   14.132  513.475   18.233  507.546   22.364  226.511   4.0249  225.153   4.9665 1.357758 6.392586 
1 1 1    3    7    7 o  323.223   4.0126  1043.95   25.433  1035.32   32.814  1056.93   40.248  321.594   5.1018  324.852   6.1949 -3.258087 8.025291 
1 1 1    3    7    8 o  380.304   4.5337  1444.24   33.824  1468.86   53.517  1427.87   43.646  382.946   6.9876  377.662   5.7785 5.284088 9.067365 
1 1 1    3    7    9 o  293.953   4.1104  865.526   24.144  904.845   34.065  825.842   34.223  300.673   5.6649  287.233   5.9574 13.43918 8.220787 
1 1 1    3    7   10 o  338.600   4.6639  1147.85   31.580  1165.20   44.567  1130.36   44.755  341.174   6.5315  336.027   6.6594 5.147247 9.327803 
1 1 1    3    7   11 o  212.538   4.0208  445.904   16.252  471.682   28.027  432.846   19.948  217.080   6.4555  207.995   4.7952 9.084381 8.041627 
1 1 1    3    7   12 o  422.248   7.6748  1787.67   64.802  1743.45   91.384  1832.40   91.905  416.985   10.958  427.512   10.749 -10.52734 15.34955 
1 1 1    3    7   13 o  332.980   4.5348  1110.04   30.189  1075.69   42.670  1144.46   42.718  327.816   6.5083  338.143   6.3166 -10.32697 9.069526 
1 1 1    3    7   14 o  498.838   6.2076  2493.23   61.930  2476.54   87.667  2509.85   87.499  497.168   8.8166  500.508   8.7410 -3.339661 12.41523 
1 1 1    3    7   15 o  525.900   9.2863  2779.39   97.648  2858.28  138.361  2701.10  137.831  533.368   12.971  518.433   13.293 14.93463 18.57251 
1 1 1    3    7   16 o  318.230   5.2803  1004.84   31.686  1043.19   55.366  986.170   38.640  322.612   8.5809  313.847   6.1558 8.765198 10.56055 
1 1 1    3    7   17 f  406.160   5.2825  1652.80   42.908  1640.48   60.822  1665.01   60.542  404.648   7.5155  407.672   7.4253 -3.023621 10.56494 
1 1 1    3    7   18 o  266.506   3.9074  711.300   20.823  701.240   29.598  721.159   29.301  264.636   5.5921  268.376   5.4589 -3.740326 7.814834 
1 1 1    3    7   19 o  340.299   9.2067   0.0000   0.0000  ?   ?   1163.80   62.660  ?   ?   340.299   9.2067      ?      ? 
1 1 1    3    7   20 o   92.101   3.3358   83.858   5.5902   87.552   10.444   82.375   6.6179   93.478   5.5864   90.723   3.6473 2.755295 6.671673 
1 1 1    3    7   21 o  133.676   2.7505  178.667   7.3473  189.114   10.591  168.975   10.202  137.439   3.8529  129.912   3.9263 7.526917 5.500988 
1 1 1    3    7   22 o  171.119   3.0755  293.436   10.522  290.716   15.041  296.042   14.724  170.337   4.4151  171.900   4.2826 -1.562912 6.150929 
1 1 1    3    7   23 o  121.959   3.3041  149.356   7.6966  150.013   9.5704  148.154   12.949  122.381   3.9101  121.537   5.3273 0.8443222 6.608280 
1 1 1    3    7   24 f  161.072   4.2060  260.533   13.546  255.560   19.254  265.405   19.060  159.541   6.0343  162.604   5.8609 -3.062393 8.412092 
1 1 1    3    7   25 o  229.044   4.3296  524.411   18.848  518.559   23.220  535.717   32.272  227.344   5.1067  230.743   6.9931 -3.398987 8.659249 
1 1 1    3    7   26 o   85.380   3.1530   73.562   5.1928   74.918   6.5642   71.294   8.4890   86.470   3.7957   84.289   5.0356 2.180496 6.305913 
1 1 1    3    7   27 o  256.229   5.3698  661.647   27.518  662.846   39.046  660.464   38.788  256.455   7.6126  256.003   7.5756 0.4514465 10.73968 
1 1 1    3    7   28 o   56.963   3.1957   32.751   3.5827   33.812   4.7113   31.296   5.5171   58.080   4.0559   55.846   4.9396 2.233795 6.391392 
1 1 1    3    7   29 o  304.445   5.2342  948.615   29.961  977.127   36.906  893.495   51.313  311.726   5.9196  297.164   8.6339 14.56213 10.46830 
1 1 1    3    7   30 o  189.116   3.9220  360.598   14.132  363.076   17.536  356.008   23.867  190.199   4.6099  188.033   6.3465 2.165817 7.844054 
1 1 1    3    7   31 o  141.050   3.5353  201.028   9.5547  204.032   11.962  195.734   15.881  142.609   4.1939  139.490   5.6925 3.119156 7.070602 
1 1 1    3    7   32 f  283.627   5.0214  811.846   27.031  807.201   33.305  820.811   46.270  282.962   5.8851  284.291   8.1377 -1.329163 10.04273 
1 1 1    3    7   33 o  134.710   5.6924  183.048   15.336  183.048   15.336  ?   ?   134.710   5.6924  ?   ?       ?      ? 
1 1 1    3    7   34 o   65.049   5.3728   42.712   6.9898   42.712   6.9898  ?   ?    65.049   5.3728  ?   ?       ?      ? 
1 1 1    3    7   35 o  125.099   3.4437  158.816   8.2721  161.027   10.384  154.976   13.685  126.468   4.1052  123.729   5.5303 2.738533 6.887481 
1 1 1    3    7   36 o  103.797   4.1898  109.680   8.5200  109.563   13.462  109.759   11.004  103.565   6.4994  104.028   5.2891 -0.4629898 8.379504 
1 1 1    3    7   37 o   30.327   5.4795   6.7943   2.7631   16.565   6.7384   4.8194   3.0295   39.086   8.8279   21.568   6.4937 17.51762 10.95899 
1 1 1    3    7   38 o   40.782   3.6098   16.970   2.9367   17.414   4.0439   16.475   4.2715   41.379   4.8865   40.186   5.3147 1.192982 7.219701 
1 1 1    3    7   39 o   47.753   5.6519   23.366   5.3979   23.366   5.3979  ?   ?    47.753   5.6519  ?   ?       ?      ? 
1 1 1    3    7   40 o   28.580   4.2458   8.7387   2.3506   9.3868   3.2842   8.0580   3.3658   29.756   5.7229   27.404   6.2735 2.351648 8.491642 
1 1 1    3    7   41 o   28.334   4.4961   8.6595   2.4873   8.3791   3.5839   8.9201   3.4548   27.848   6.5393   28.820   6.1724 -0.9723797 8.992250 
1 1 1    3    7   42 o   48.078   5.6835   24.017   5.4650   24.017   5.4650  ?   ?    48.078   5.6835  ?   ?       ?      ? 
1 1 1    3    7   43 o   80.979   3.3810   68.918   5.2956   73.575   6.8337   61.918   8.3785   84.829   4.0279   77.129   5.4315 7.699783 6.762030 
1 1 1    3    7   44 o   74.092   3.3818   57.477   4.9056   60.560   6.4333   53.193   7.5829   76.788   4.1890   71.397   5.3104 5.390869 6.763690 
1 1 1    3    7   45 o   38.225   4.1328   15.612   3.0672   18.133   4.4506   13.331   4.2329   41.561   5.3543   34.888   6.2969 6.673641 8.265537 
1 1 1    3    7   46 o   32.442   4.2676   11.547   2.4754   11.415   4.5073   11.603   2.9622   31.514   7.2904   33.370   4.4384 -1.855444 8.535160 
1 1 1    3    7   47 o   37.176   6.4403   15.940   4.4353   20.014   8.1913   14.250   5.2756   39.473   10.277   34.878   7.7652 4.595253 12.88056 
1 1 1    3    7   48 o   35.330   4.3345   14.088   2.7794   13.311   4.8069   14.478   3.4067   33.643   7.3469   37.018   4.6014 -3.374996 8.668922 
1 1 1    3    7   49 o   48.598   3.6445   25.772   3.3602   24.332   5.6071   26.578   4.1974   46.918   5.9754   50.278   4.1741 -3.359966 7.288989 
1 1 1    3    7   50 o   23.841   5.1515   5.9885   2.2876   8.9536   5.0753   5.2325   2.5626   26.391   8.4856   21.292   5.8433 5.098501 10.30293 
1 1 1    3    7   51 o   29.181   4.5828   10.228   2.5991   11.327   3.4774   8.8381   3.9123   31.508   5.7299   26.855   7.1537 4.653107 9.165584 
1 1 1    3    7   52 o   25.043   4.9489   9.4068   2.5236  -0.5856   8.4711   10.380   2.6437   19.085   8.9323   31.000   4.2640 -11.91529 9.897812 
1 1 1    3    7   53 o   17.072   5.3284   1.5174   1.6572   4.8990   7.9504   1.3638   1.6945   21.608   9.5107   12.536   4.8077 9.072620 10.65681 
1 1 1    3    7   54 o   9.5973   3.0148  -1.2687   1.1019   1.2839   2.0395  -2.3211   1.3095   12.864   5.1739   6.3307   3.0964 6.533051 6.029676 
1 1 1    3    7   55 o   11.556   4.1534  -1.7182   1.4965  -1.6177   1.5320  -3.8086   6.9892   7.6739   3.6544   15.437   7.4598 -7.763424 8.306824 
1 1 1    3    8    0 o  729.874   8.9133  5356.84  183.884  5356.84  183.884  5356.84  183.884  729.874   12.605  729.874   12.605 -0.000000 0.000000 
1 1 1    3    8    1 o   68.371   2.5292   46.809   3.4563   45.735   4.9400   47.840   4.8374   67.601   3.6538   69.141   3.4982 -1.540283 5.058435 
1 1 1    3    8    2 o  313.709   4.3228  986.544   27.108  1023.75   38.349  949.388   38.324  319.634   5.9989  307.783   6.2258 11.85147 8.645698 
1 1 1    3    8    3 o  404.764   4.7804  1629.64   38.043  1576.15   49.102  1709.96   60.172  396.600   6.1904  412.928   7.2861 -16.32843 9.560724 
1 1 1    3    8    4 o  186.601   2.8974  349.431   10.583  353.172   13.670  343.836   16.719  187.868   3.6382  185.335   4.5104 2.532288 5.794829 
1 1 1    3    8    5 o  132.808   2.5259  176.188   6.5725  175.050   8.4690  177.912   10.422  132.277   3.2012  133.339   3.9080 -1.062271 5.051778 
1 1 1    3    8    6 f  152.559   2.8899  232.871   8.8170  229.401   12.414  236.403   12.525  151.412   4.0994  153.706   4.0743 -2.293839 5.779731 
1 1 1    3    8    7 o  273.462   4.7420  742.779   24.464  730.829   29.862  767.165   42.658  270.207   5.5257  276.716   7.7079 -6.508728 9.483996 
1 1 1    3    8    8 o  338.052   5.6187  1147.09   35.697  1151.62   43.626  1137.91   62.098  339.164   6.4314  336.939   9.2150 2.224701 11.23736 
1 1 1    3    8    9 f  199.534   3.2273  398.428   12.876  404.483   18.114  392.244   18.307  201.068   4.5045  198.000   4.6230 3.067963 6.454648 
1 1 1    3    8   10 o  214.435   4.0598  452.208   16.583  485.918   28.595  435.125   20.356  220.330   6.4890  208.540   4.8806 11.78981 8.119608 
1 1 1    3    8   11 o  248.921   4.5656  618.007   21.401  613.753   26.132  626.668   37.291  247.663   5.2758  250.178   7.4529 -2.514557 9.131280 
1 1 1    3    8   12 o  176.058   3.6063  311.905   10.991  313.679   12.707  306.635   21.903  177.084   3.5877  175.032   6.2570 2.052048 7.212606 
1 1 1    3    8   13 f  325.508   4.4070  1060.68   28.681  1095.21   40.650  1026.45   40.473  330.789   6.1444  320.227   6.3194 10.56155 8.814089 
1 1 1    3    8   14 o   67.814   2.6007   46.467   3.4910   41.523   5.1349   50.715   4.7603   64.425   3.9852   71.204   3.3427 -6.778893 5.201493 
1 1 1    3    8   15 o  379.775   4.9728  1444.44   37.769  1462.79   53.510  1426.23   53.318  382.181   7.0007  377.369   7.0644 4.811401 9.945597 
1 1 1    3    8   16 o  409.791   5.3535  1682.60   43.870  1653.48   62.124  1711.56   61.960  406.247   7.6461  413.336   7.4951 -7.088715 10.70695 
1 1 1    3    8   17 o  274.437   3.9435  753.928   21.643  764.800   30.780  743.296   30.439  276.394   5.5682  272.480   5.5856 3.914307 7.886917 
1 1 1    3    8   18 o   64.009   3.0581   41.590   3.8192   43.994   4.9726   38.131   5.9638   66.305   3.7498   61.713   4.8318 4.591171 6.116183 
1 1 1    3    8   19 f  230.438   4.4306  534.592   19.049  525.887   33.529  538.741   23.148  228.946   7.3225  231.931   4.9903 -2.985016 8.861265 
1 1 1    3    8   20 o  235.328   4.4162  557.581   19.542  548.300   33.880  562.208   23.921  233.749   7.2472  236.908   5.0487 -3.159149 8.832394 
1 1 1    3    8   21 o  305.468   4.2427  936.070   25.919  946.822   36.806  925.493   36.507  307.209   5.9903  303.726   6.0098 3.483154 8.485345 
1 1 1    3    8   22 o  103.622   2.7353  107.981   5.6455   99.881   8.1408  115.484   7.8357   99.854   4.0763  107.389   3.6483 -7.534981 5.470502 
1 1 1    3    8   23 o  202.705   3.3442  411.916   13.555  409.738   19.352  414.014   18.992  202.173   4.7860  203.237   4.6723 -1.063812 6.688496 
1 1 1    3    8   24 o  116.317   2.7108  135.700   6.2977  130.885   9.0356  140.249   8.7824  114.301   3.9525  118.332   3.7109 -4.031174 5.421571 
1 1 1    3    8   25 o  236.930   4.4124  561.837   19.866  556.578   24.480  571.983   33.999  235.498   5.1975  238.361   7.1318 -2.862411 8.824810 
1 1 1    3    8   26 o   58.617   3.1123   34.263   3.5938   33.404   4.6667   35.515   5.6335   57.732   4.0417   59.503   4.7338 -1.771870 6.224501 
1 1 1    3    8   27 o  128.348   3.8981  165.489   10.002  161.240   14.228  169.638   14.062  126.709   5.6145  129.987   5.4090 -3.277748 7.796179 
1 1 1    3    8   28 o  188.730   4.5154  358.331   17.043  359.857   24.232  356.838   23.976  189.124   6.4063  188.337   6.3652 0.7875671 9.030876 
1 1 1    3    8   29 o  104.051   3.7447  108.728   7.7880  109.569   11.234  107.951   10.806  104.431   5.3788  103.672   5.2116 0.7591171 7.489488 
1 1 1    3    8   30 o  159.942   4.2078  257.344   13.458  261.733   19.221  253.124   18.850  161.278   5.9590  158.606   5.9424 2.671677 8.415560 
1 1 1    3    8   31 o   88.081   3.6788   77.937   6.4743   79.036   9.3930   76.943   8.9361   88.663   5.2970   87.498   5.1065 1.165222 7.357612 
1 1 1    3    8   32 o   34.914   4.2265   12.338   2.8563   13.458   4.4518   11.553   3.7239   35.965   6.4202   33.862   5.4985 2.102943 8.453009 
1 1 1    3    8   33 o  142.032   5.9481  203.713   16.896  203.713   16.896  ?   ?   142.032   5.9481  ?   ?       ?      ? 
1 1 1    3    8   34 o   27.351   7.3987   7.8817   4.1450   7.8817   4.1450  ?   ?    27.351   7.3987  ?   ?       ?      ? 
1 1 1    3    8   35 o   54.007   5.8337   29.587   6.3013   29.587   6.3013  ?   ?    54.007   5.8337  ?   ?       ?      ? 
1 1 1    3    8   36 o  143.722   5.7589   0.0000   0.0000  ?   ?   210.235   16.553  ?   ?   143.722   5.7589      ?      ? 
1 1 1    3    8   37 o   27.181   5.9853   0.0000   0.0000  ?   ?    7.8373   3.1660  ?   ?    27.181   5.9853      ?      ? 
1 1 1    3    8   38 o   50.727   3.9804   25.778   3.9609   29.081   6.3835   23.710   5.0507   53.238   5.9952   48.217   5.2376 5.021507 7.960804 
1 1 1    3    8   39 o   87.448   3.7660   77.772   6.5654   84.267   9.7723   72.428   8.8639   90.734   5.3851   84.162   5.2660 6.572281 7.531908 
1 1 1    3    8   40 o   51.784   3.5457   27.420   3.6678   29.119   5.2134   25.755   5.1612   53.402   4.8812   50.166   5.1441 3.236053 7.091440 
1 1 1    3    8   41 o   26.028   7.5379   7.3402   4.1493   7.3402   4.1493  ?   ?    26.028   7.5379  ?   ?       ?      ? 
1 1 1    3    8   42 o   38.406   3.9716   15.442   2.9455   18.778   4.3111   12.521   4.0338   42.669   5.0518   34.144   6.1296 8.525166 7.943136 
1 1 1    3    8   43 o  108.626   3.4661  123.236   7.3041  127.612   9.3724  116.468   11.656  111.582   4.1998  105.671   5.5152 5.911118 6.932259 
1 1 1    3    8   44 o   57.211   3.5705   34.543   4.0066   41.497   5.6207   27.360   5.7127   63.407   4.4322   51.015   5.5990 12.39209 7.140975 
1 1 1    3    8   45 o   67.794   2.9712   46.844   3.9640   50.706   6.2813   44.287   5.1101   69.938   4.4906   65.651   3.8919 4.287071 5.942436 
1 1 1    3    8   46 o   26.073   5.6148   7.8411   2.4598   5.6332   7.8947   8.0785   2.5887   24.801   10.098   27.345   4.9118 -2.544756 11.22963 
1 1 1    3    8   47 o   23.450   4.9036   5.8353   2.2554   7.4739   4.3482   5.2322   2.6381   25.277   7.8142   21.623   5.9263 3.653946 9.807232 
1 1 1    3    8   48 o   21.310   4.5898   3.4119   2.0825   9.5999   4.1408   1.3167   2.4094   28.531   7.2414   14.089   5.6415 14.44227 9.179560 
1 1 1    3    8   49 o   19.357   4.4563   4.4651   2.1022   0.5832   4.2941   5.6889   2.4109   16.260   7.0736   22.454   5.4221 -6.193420 8.912594 
1 1 1    3    8   50 o   51.051   3.2941   26.716   3.2033   32.465   5.6283   23.961   3.8959   54.515   5.1621   47.587   4.0934 6.928474 6.588130 
1 1 1    3    8   51 o   20.609   4.4232   3.1211   1.9524   9.6624   3.9484   1.0041   2.2462   28.124   7.0313   13.095   5.3683 15.02862 8.846385 
1 1 1    3    8   52 o   49.863   5.4466   26.234   3.6689   40.177   10.177   24.152   3.9334   52.407   10.069   47.319   4.1563 5.088169 10.89311 
1 1 1    3    8   53 o   21.420   4.6021   4.9648   1.9893   8.1289   3.7761   3.7494   2.3404   25.000   7.1751   17.840   5.7650 7.159695 9.204167 
1 1 1    3    8   54 o   35.057   3.8560   12.984   2.5269   10.893   2.9978   18.119   4.6966   31.142   4.8131   38.972   6.0257 -7.829216 7.711958 
1 1 1    3    9    0 o  236.326   5.1248  560.743   34.185  560.743   34.185  560.743   34.185  236.326   7.2476  236.326   7.2476 -0.000000 0.000000 
1 1 1    3    9    1 o  165.452   4.2868  274.272   14.181  280.765   20.003  267.710   20.108  167.425   5.9737  163.478   6.1500 3.946671 8.573623 
1 1 1    3    9    2 o  219.533   4.2415  482.383   17.541  481.755   21.457  483.650   30.455  219.375   4.8906  219.691   6.9313 -0.3160095 8.482932 
1 1 1    3    9    3 o   95.882   3.3275   93.572   5.9099   96.300   7.1777   87.830   10.414   98.106   3.6581   93.659   5.5595 4.447250 6.655023 
1 1 1    3    9    4 o  310.312   5.1234  947.841   30.164  913.264   36.875  1017.78   52.443  301.995   6.1052  318.629   8.2295 -16.63348 10.24686 
1 1 1    3    9    5 o  390.519   6.2201  1518.06   45.895  1496.27   56.136  1561.97   79.701  386.481   7.2625  394.556   10.100 -8.074982 12.44010 
1 1 1    3    9    6 o  452.337   7.1999  2064.66   61.151  2088.90   74.824  2015.92  106.117  456.599   8.1936  448.076   11.841 8.522705 14.39974 
1 1 1    3    9    7 o  163.138   2.9654  266.218   9.6743  260.428   13.592  272.162   13.773  161.341   4.2122  164.936   4.1752 -3.595383 5.930867 
1 1 1    3    9    8 o  380.641   4.5874  1461.75   34.065  1505.23   43.965  1396.44   53.885  387.825   5.6682  373.457   7.2144 14.36731 9.174726 
1 1 1    3    9    9 o   65.731   3.0065   44.993   3.3495   46.696   3.8677   39.885   6.6989   68.328   2.8302   63.134   5.3053 5.193733 6.013023 
1 1 1    3    9   10 o  787.025   9.4565  6221.64  148.742  6497.85  210.473  5946.06  210.234  804.551   13.080  769.500   13.660 35.05170 18.91294 
1 1 1    3    9   11 o  595.711   9.0934  3602.09  101.586  3680.90  124.496  3445.06  175.727  605.976   10.272  585.445   15.008 20.53125 18.18687 
1 1 1    3    9   12 o  232.426   3.6133  540.604   16.790  560.655   23.826  520.825   23.663  236.710   5.0328  228.142   5.1861 8.567413 7.226650 
1 1 1    3    9   13 o  346.647   4.1997  1200.58   28.552  1213.76   45.151  1191.80   36.856  348.199   6.4835  345.095   5.3400 3.103943 8.399486 
1 1 1    3    9   14 o  567.371   6.9914  3228.37   79.335  3231.29  112.280  3225.47  112.113  567.627   9.8903  567.116   9.8845 0.5106812 13.98287 
1 1 1    3    9   15 o  415.396   5.3114  1729.22   44.108  1673.80   62.462  1784.35   62.294  408.742   7.6407  422.050   7.3799 -13.30835 10.62282 
1 1 1    3    9   16 o  332.721   4.0553  1105.91   26.486  1096.12   34.241  1120.50   41.790  330.927   5.1734  334.516   6.2463 -3.589172 8.110559 
1 1 1    3    9   17 o  209.044   3.0360  437.640   12.456  438.869   16.144  435.832   19.580  209.423   3.8544  208.665   4.6918 0.7587891 6.072071 
1 1 1    3    9   18 o  193.817   3.9432  373.254   14.550  366.467   17.927  386.357   24.909  191.309   4.6853  196.325   6.3439 -5.016571 7.886493 
1 1 1    3    9   19 o  165.094   4.2472  272.591   14.000  295.983   20.275  251.275   19.355  171.855   5.8990  158.332   6.1121 13.52292 8.494493 
1 1 1    3    9   20 o  140.814   3.4904  199.995   9.2377  194.724   15.990  202.635   11.317  139.366   5.7368  142.263   3.9776 -2.896652 6.980855 
1 1 1    3    9   21 o  261.409   3.8473  685.366   20.113  684.753   28.606  685.965   28.285  261.288   5.4740  261.529   5.4077 -0.2404175 7.694640 
1 1 1    3    9   22 o  401.163   5.3129  1619.20   42.618  1587.55   60.424  1650.53   60.119  397.232   7.6056  405.093   7.4205 -7.861206 10.62585 
1 1 1    3    9   23 o  283.760   4.0577  808.440   23.018  787.470   32.723  828.979   32.385  280.098   5.8413  287.423   5.6336 -7.324646 8.115351 
1 1 1    3    9   24 o  128.692   2.7750  165.863   7.1395  168.163   10.270  163.713   9.9317  129.552   3.9638  127.831   3.8847 1.720688 5.550004 
1 1 1    3    9   25 o  261.612   3.8678  687.442   20.230  672.664   28.767  701.902   28.455  258.812   5.5575  264.412   5.3809 -5.599670 7.735586 
1 1 1    3    9   26 o  104.758   3.2507  110.118   6.5661  110.289   8.2584  109.825   10.826  104.909   3.9360  104.608   5.1746 0.3009109 6.501432 
1 1 1    3    9   27 o   33.697   3.5587   11.183   2.3759   9.5921   3.1281   13.352   3.6524   30.916   5.0591   36.477   5.0064 -5.561237 7.117424 
1 1 1    3    9   28 o  201.165   4.0268  406.148   15.427  404.885   19.086  408.529   26.202  200.867   4.7508  201.463   6.5030 -0.5959930 8.053569 
1 1 1    3    9   29 f  112.255   3.3350  128.678   7.1564  134.559   9.0115  118.637   11.775  115.854   3.8892  108.655   5.4187 7.198631 6.669916 
1 1 1    3    9   30 o   17.752   4.5524   2.4237   2.0010   3.4205   3.4433   1.9154   2.4587   19.740   6.9730   15.764   5.8544 3.975996 9.104791 
1 1 1    3    9   31 o   84.476   3.7003   71.799   6.2467   71.087   8.9908   72.464   8.6855   84.060   5.3478   84.892   5.1156 -0.8318024 7.400573 
1 1 1    3    9   32 o  160.177   4.2660  259.117   13.660  253.083   19.461  264.978   19.178  158.309   6.1465  162.045   5.9174 -3.735306 8.531988 
1 1 1    3    9   33 o   61.659   3.4356   38.680   4.1903   43.778   5.8087   33.149   6.0506   65.978   4.4020   57.341   5.2760 8.636044 6.871187 
1 1 1    3    9   34 o   96.779   4.1360   94.269   8.0056   94.269   8.0056  ?   ?    96.779   4.1360  ?   ?       ?      ? 
1 1 1    3    9   35 o   85.887   4.1553   74.345   7.1378   74.345   7.1378  ?   ?    85.887   4.1553  ?   ?       ?      ? 
1 1 1    3    9   36 o   78.604   6.7616   63.374   10.630   63.374   10.630  ?   ?    78.604   6.7616  ?   ?       ?      ? 
1 1 1    3    9   37 o  118.751   4.1244  143.331   9.6935  149.664   14.948  138.736   12.734  120.841   6.1852  116.660   5.4576 4.181023 8.248739 
1 1 1    3    9   38 o   93.774   3.3300   92.023   6.0014  101.535   7.7619   77.885   9.4634  100.220   3.8724   87.327   5.4184 12.89400 6.659925 
1 1 1    3    9   39 o   14.894   4.1453   1.4660   1.7506  -0.7592   3.5274   2.1931   2.0165   14.403   6.3371   15.386   5.3457 -0.9835491 8.290689 
1 1 1    3    9   40 o  118.697   3.4660  150.430   7.7649  169.287   9.9135  120.498   12.490  129.250   3.8350  108.145   5.7746 21.10423 6.932082 
1 1 1    3    9   41 o   55.207   4.9447   31.277   5.4596   31.277   5.4596  ?   ?    55.207   4.9447  ?   ?       ?      ? 
1 1 1    3    9   42 o   16.042   4.4609   0.5699   2.0251   4.0742   3.7801  -0.8407   2.3983   20.583   7.3025   11.501   5.1256 9.081576 8.921793 
1 1 1    3    9   43 o   94.255   3.4319   92.445   6.3281   95.199   8.2230   88.444   9.9097   96.334   4.2680   92.176   5.3754 4.158379 6.863731 
1 1 1    3    9   44 o   20.628   4.8048   4.4087   2.4262   2.1660   3.6246   6.2293   3.2658   17.547   6.9554   23.709   6.6307 -6.161280 9.609573 
1 1 1    3    9   45 o   24.766   5.0793   6.9846   2.6404   6.3967   4.2225   7.3620   3.3836   23.926   7.7446   25.606   6.5740 -1.680145 10.15856 
1 1 1    3    9   46 o   35.790   6.1209   17.382   4.1023   10.112   8.7389   19.437   4.6461   28.895   10.966   42.685   5.4423 -13.79023 12.24177 
1 1 1    3    9   47 o   29.462   5.9582   10.483   3.7249   12.703   5.4135   8.4872   5.1332   32.375   8.3174   26.549   8.5337 5.826883 11.91647 
1 1 1    3    9   48 o   17.225   4.6911   2.7281   2.1450   0.1902   4.7097   3.3924   2.4094   16.691   7.3334   17.759   5.8519 -1.067963 9.382111 
1 1 1    3    9   49 o   26.095   4.7264   6.8849   2.2911   11.479   4.4380   5.2156   2.6751   30.894   7.2913   21.295   6.0159 9.598347 9.452752 
1 1 1    3    9   50 o   26.940   4.7713   8.2422   2.3567   9.8401   4.5286   7.6488   2.7598   27.959   7.8045   25.921   5.4911 2.037809 9.542661 
1 1 1    3    9   51 o   31.720   3.8001   10.702   2.3000   14.012   3.8526   8.8694   2.8670   35.477   5.4297   27.963   5.3182 7.513748 7.600283 
1 1 1    3    9   52 o   34.675   6.4094   17.923   4.2595   15.915   9.3887   18.443   4.7798   29.571   11.324   39.780   6.0078 -10.20833 12.81886 
1 1 1    3    9   53 o   16.153   5.1990   0.6881   3.0483   0.6379   7.0018   0.6999   3.3860   18.014   8.3109   14.291   6.2488 3.723184 10.39800 
1 1 1    3    9   54 o   19.446   5.0078   4.6051   2.6377   6.5708   3.7012   2.5764   3.7601   22.205   7.2529   16.688   6.9070 5.517057 10.01555 
1 1 1    3   10    0 o  426.761   5.5190  1824.93   66.568  1824.93   66.568  1824.93   66.568  426.761   7.8051  426.761   7.8051 -0.000000 0.000000 
1 1 1    3   10    1 o  312.221   5.3734  983.396   31.512  996.601   38.584  956.944   54.607  315.495   6.1148  308.947   8.8377 6.548309 10.74686 
1 1 1    3   10    2 o  260.156   4.7396  681.204   23.167  687.907   28.349  667.724   40.200  262.158   5.4068  258.154   7.7860 4.003387 9.479155 
1 1 1    3   10    3 o  389.164   5.9306  1518.72   39.924  1519.75   46.085  1515.63   79.929  389.635   5.9139  388.693   10.282 0.9418945 11.86119 
1 1 1    3   10    4 o  178.142   3.6607  320.991   11.209  324.319   12.929  310.921   22.489  180.056   3.5903  176.229   6.3807 3.827087 7.321426 
1 1 1    3   10    5 o  119.419   3.1559  142.645   7.5376  142.645   7.5376  ?   ?   119.419   3.1559  ?   ?       ?      ? 
1 1 1    3   10    6 o  386.358   5.9437  1513.65   39.550  1531.90   45.688  1459.08   79.002  391.233   5.8389  381.482   10.355 9.751068 11.88748 
1 1 1    3   10    7 o  624.607   7.0330  3920.76   85.973  3962.28  111.029  3858.60  135.866  628.899   8.8273  620.315   10.951 8.583740 14.06602 
1 1 1    3   10    8 o  370.257   4.4893  1373.53   32.569  1379.10   42.083  1365.21   51.429  371.228   5.6681  369.286   6.9633 1.942047 8.978616 
1 1 1    3   10    9 o  606.411   7.5532  3687.01   91.598  3632.98  129.604  3740.94  129.475  601.960   10.765  610.862   10.598 -8.902649 15.10632 
1 1 1    3   10   10 o  327.219   5.5889  1078.34   34.340  1054.44   59.620  1090.21   42.008  324.408   9.1891  330.030   6.3643 -5.622833 11.17783 
1 1 1    3   10   11 o  261.869   3.8233  686.234   20.024  682.719   28.295  689.759   28.341  261.197   5.4163  262.541   5.3974 -1.343750 7.646507 
1 1 1    3   10   12 o  468.984   6.0328  2203.83   56.575  2255.86   80.092  2152.01   79.928  474.518   8.4393  463.449   8.6231 11.06967 12.06565 
1 1 1    3   10   13 o  584.809   6.7548  3417.25   77.533  3489.92  122.595  3368.82  100.092  589.830   10.392  579.787   8.6318 10.04248 13.50963 
1 1 1    3   10   14 o  233.743   3.6028  546.780   16.839  562.150   23.918  531.675   23.711  237.002   5.0460  230.485   5.1437 6.517303 7.205562 
1 1 1    3   10   15 o  529.528   6.0764  2817.48   62.990  2843.75   81.364  2778.17   99.514  532.753   7.6362  526.303   9.4541 6.449524 12.15281 
1 1 1    3   10   16 o  603.716   6.8522  3651.04   81.155  3620.73  104.812  3696.43  128.243  600.808   8.7226  606.623   10.570 -5.815613 13.70448 
1 1 1    3   10   17 o  274.506   4.5398  751.593   21.695  747.834   25.088  762.737   43.199  273.305   4.5897  275.706   7.8342 -2.400848 9.079659 
1 1 1    3   10   18 o  341.683   4.5609  1170.66   31.163  1150.65   44.186  1190.45   43.957  338.769   6.5215  344.597   6.3780 -5.828552 9.121867 
1 1 1    3   10   19 o  327.801   4.0452  1074.57   26.034  1064.58   33.669  1089.43   41.057  325.978   5.1642  329.624   6.2278 -3.645172 8.090430 
1 1 1    3   10   20 o  114.456   2.6687  131.172   6.1088  130.025   8.6204  132.329   8.6582  113.953   3.7824  114.959   3.7658 -1.005775 5.337376 
1 1 1    3   10   21 o  340.802   5.8239  1186.83   37.118  1120.03   64.286  1220.24   45.462  333.056   9.6509  348.548   6.5217 -15.49167 11.64786 
1 1 1    3   10   22 o  225.994   3.5156  512.029   15.888  515.132   22.662  509.030   22.282  226.664   4.9991  225.324   4.9444 1.339905 7.031167 
1 1 1    3   10   23 o  254.020   3.8074  647.989   19.325  620.778   27.479  674.615   27.182  248.717   5.5242  259.323   5.2410 -10.60632 7.614758 
1 1 1    3   10   24 o  266.605   3.9199  713.978   20.891  695.380   29.717  732.152   29.376  263.151   5.6463  270.060   5.4388 -6.908813 7.839723 
1 1 1    3   10   25 o   59.667   2.6947   36.024   3.1758   32.995   4.7603   38.453   4.2631   57.374   4.1485   61.960   3.4402 -4.586895 5.389348 
1 1 1    3   10   26 o   65.152   2.6301   42.612   3.4148   41.421   5.0066   43.647   4.6695   64.293   3.8935   66.010   3.5369 -1.716904 5.260176 
1 1 1    3   10   27 o   88.604   2.7108   78.820   4.7884   76.638   7.0026   80.736   6.5625   87.442   4.0041   89.766   3.6553 -2.324402 5.421661 
1 1 1    3   10   28 o  165.345   4.2763  275.047   14.138  270.789   20.101  279.216   19.889  164.066   6.1258  166.624   5.9682 -2.558334 8.552514 
1 1 1    3   10   29 f   91.681   3.6632   84.364   6.7134   86.906   9.6887   82.016   9.3109   93.005   5.2087   90.356   5.1524 2.649658 7.326491 
1 1 1    3   10   30 o  106.503   3.7603  114.105   8.0034  111.149   11.449  116.930   11.192  105.140   5.4447  107.866   5.1880 -2.726295 7.520657 
1 1 1    3   10   31 o  116.709   4.0120  136.727   9.3647  136.727   9.3647  ?   ?   116.709   4.0120  ?   ?       ?      ? 
1 1 1    3   10   32 o  103.064   3.3289  108.046   6.6456  111.992   8.4963  101.827   10.666  105.598   4.0229  100.531   5.3049 5.066551 6.657814 
1 1 1    3   10   33 o   80.360   3.3066   66.377   5.1793   72.689   6.8215   57.785   7.9586   85.038   4.0109   75.681   5.2580 9.356995 6.613124 
1 1 1    3   10   34 o   93.652   4.2245   88.330   7.9127   88.330   7.9127  ?   ?    93.652   4.2245  ?   ?       ?      ? 
1 1 1    3   10   35 f   66.389   4.5339   44.524   6.0201   44.524   6.0201  ?   ?    66.389   4.5339  ?   ?       ?      ? 
1 1 1    3   10   36 o   81.329   6.9050   67.986   11.232   67.986   11.232  ?   ?    81.329   6.9050  ?   ?       ?      ? 
1 1 1    3   10   37 o  114.249   6.4297  134.299   14.692  134.299   14.692  ?   ?   114.249   6.4297  ?   ?       ?      ? 
1 1 1    3   10   38 o   31.743   4.4618   10.283   2.7683   15.195   4.2402   6.6346   3.6546   38.548   5.5000   24.939   7.0271 13.60891 8.923577 
1 1 1    3   10   39 o   39.610   3.9068   16.136   3.0844   17.620   4.3592   14.648   4.3648   41.487   5.2537   37.733   5.7837 3.753506 7.813653 
1 1 1    3   10   40 o   91.442   4.3369   85.094   7.9315   85.094   7.9315  ?   ?    91.442   4.3369  ?   ?       ?      ? 
1 1 1    3   10   41 o   69.246   3.4325   49.751   4.6966   53.626   6.3462   45.058   6.9835   72.429   4.3810   66.064   5.2855 6.364845 6.865089 
1 1 1    3   10   42 o   52.938   3.6224   29.086   3.8083   29.917   5.1402   28.075   5.6701   53.896   4.7686   51.979   5.4543 1.917904 7.244884 
1 1 1    3   10   43 o   62.305   3.5655   41.468   4.2936   47.901   5.7216   33.174   6.4961   68.351   4.1854   56.258   5.7734 12.09305 7.130937 
1 1 1    3   10   44 o   16.493   4.6420   1.2614   2.2242   3.5333   3.8445   0.1185   2.7268   19.651   7.3161   13.336   5.7155 6.314574 9.284008 
1 1 1    3   10   45 o   64.226   4.5427   42.277   5.4339   51.772   10.001   38.300   6.4726   68.316   7.3200   60.136   5.3816 8.179543 9.085382 
1 1 1    3   10   46 o   48.614   4.2444   25.524   4.1175   26.348   6.0612   24.819   5.6108   49.246   6.1541   47.981   5.8469 1.264282 8.488737 
1 1 1    3   10   47 o   19.836   5.3220   3.2221   2.8073   6.1544   4.8902   1.7808   3.4284   23.272   8.3009   16.400   6.6625 6.872665 10.64396 
1 1 1    3   10   48 o   21.960   5.3230   5.4677   2.8122   5.8155   4.1600   5.1751   3.8162   22.487   7.6893   21.432   7.3629 1.054375 10.64600 
1 1 1    3   10   49 o   45.917   3.3817   22.416   2.9941   23.534   4.9724   21.779   3.7502   46.402   5.3580   45.432   4.1273 0.9701385 6.763341 
1 1 1    3   10   50 o   28.234   4.4365   8.7471   2.3241   11.425   4.1105   7.4887   2.8177   30.916   6.8305   25.552   5.6634 5.363167 8.872971 
1 1 1    3   10   51 f   26.476   3.9818   7.5647   1.9901   10.748   3.3722   5.8634   2.4652   30.486   5.7412   22.466   5.5189 8.020775 7.963685 
1 1 1    3   10   52 o   42.467   4.0258   20.279   3.3676   18.620   4.3401   22.787   5.3383   40.647   5.3388   44.286   6.0270 -3.639034 8.051575 
1 1 1    3   10   53 o   21.522   9.6558   5.8541   8.6384   5.8541   8.6384  ?   ?    21.522   9.6558  ?   ?       ?      ? 
1 1 1    3   10   54 o   17.219   5.3191   2.5162   2.3280  -0.0001   9.0762   2.6934   2.4085   18.774   8.9187   15.663   5.7989 3.110439 10.63818 
1 1 1    3   11    0 o  405.908   7.5299  1653.42   86.318  1653.42   86.318  1653.42   86.318  405.908   10.649  405.908   10.649 -0.000000 0.000000 
1 1 1    3   11    1 o  310.910   5.2493  960.661   30.900  945.596   37.863  990.707   53.471  307.356   6.1594  314.464   8.5019 -7.107727 10.49863 
1 1 1    3   11    2 o  185.836   3.8944  345.626   13.667  345.650   16.764  345.578   23.599  185.869   4.5096  185.803   6.3506 0.6582642E-01 7.788885 
1 1 1    3   11    3 o  469.042   7.2108  2172.95   64.231  2105.01   78.691  2308.60  111.184  458.391   8.5834  479.693   11.589 -21.30130 14.42157 
1 1 1    3   11    4 o  195.161   3.9666  379.810   14.655  377.002   17.989  385.349   25.269  194.116   4.6337  196.207   6.4394 -2.090698 7.933277 
1 1 1    3   11    5 o  386.130   6.1847  1484.00   45.208  1464.31   55.417  1523.16   78.162  382.433   7.2454  389.827   10.025 -7.393860 12.36937 
1 1 1    3   11    6 o  178.891   3.1059  320.131   11.108  332.758   15.804  307.803   15.616  182.378   4.3327  175.404   4.4513 6.973816 6.211813 
1 1 1    3   11    7 o  428.234   5.0730  1840.36   42.516  1814.35   67.229  1857.70   54.885  425.654   7.8971  430.815   6.3699 -5.160797 10.14593 
1 1 1    3   11    8 o  302.035   3.8355  910.799   22.720  923.286   35.949  902.494   29.317  303.736   5.9178  300.335   4.8808 3.401489 7.670901 
1 1 1    3   11    9 o  121.161   3.3355  145.439   6.9019  149.637   14.192  144.139   7.8988  122.279   5.8032  120.043   3.2900 2.235779 6.670964 
1 1 1    3   11   10 o  325.883   4.5308  1063.23   29.522  1034.01   41.730  1092.51   41.772  321.396   6.4919  330.371   6.3220 -8.974823 9.061629 
1 1 1    3   11   11 o  220.706   3.1876  489.549   13.751  476.867   21.754  497.989   17.747  218.301   4.9826  223.110   3.9771 -4.808746 6.375247 
1 1 1    3   11   12 o  470.572   5.3243  2202.52   49.246  2300.02   77.892  2137.59   63.562  479.123   8.1286  462.021   6.8787 17.10193 10.64851 
1 1 1    3   11   13 o  456.246   4.7664  2084.81   43.486  2127.43   61.486  2042.17   61.511  460.918   6.6699  451.574   6.8107 9.343445 9.532737 
1 1 1    3   11   14 o  111.034   2.5605  125.666   5.5342  135.369   7.2224  111.865   8.6132  116.330   3.1043  105.737   4.0729 10.59244 5.121036 
1 1 1    3   11   15 o  362.738   4.3559  1319.90   30.956  1328.77   40.018  1306.69   48.847  364.312   5.4923  361.165   6.7624 3.146881 8.711793 
1 1 1    3   11   16 o  371.550   5.5453  1363.66   35.990  1341.82   41.585  1428.82   71.838  365.999   5.6811  377.101   9.5250 -11.10175 11.09054 
1 1 1    3   11   17 o  428.253   6.8573  1839.72   55.486  1829.78   68.025  1859.46   95.911  426.929   7.9667  429.576   11.163 -2.646637 13.71461 
1 1 1    3   11   18 o  265.379   3.5636  707.065   18.531  713.776   23.981  697.118   29.195  266.991   4.4910  263.767   5.5342 3.223450 7.127130 
1 1 1    3   11   19 o  130.714   2.4546  169.976   6.3298  164.879   8.2413  177.308   9.8845  128.350   3.2105  133.079   3.7138 -4.730011 4.909108 
1 1 1    3   11   20 o  195.021   2.9268  379.422   11.227  372.550   14.547  389.544   17.654  192.876   3.7712  197.167   4.4769 -4.291595 5.853566 
1 1 1    3   11   21 o  208.678   3.3478  436.579   13.966  420.812   19.714  452.464   19.788  204.887   4.8110  212.469   4.6566 -7.582169 6.695515 
1 1 1    3   11   22 o  234.277   3.5933  550.946   16.820  528.229   23.948  573.062   23.629  229.488   5.2176  239.066   4.9420 -9.577118 7.186524 
1 1 1    3   11   23 o  162.069   3.0022  263.353   9.7256  259.779   13.934  266.747   13.581  160.989   4.3277  163.148   4.1621 -2.159119 6.004314 
1 1 1    3   11   24 o  138.568   2.8241  192.332   7.8233  195.661   11.262  189.227   10.876  139.724   4.0300  137.413   3.9574 2.311096 5.648190 
1 1 1    3   11   25 o  171.259   3.0772  294.242   10.532  287.498   15.074  300.673   14.721  169.330   4.4511  173.187   4.2501 -3.856918 6.154366 
1 1 1    3   11   26 o  184.555   3.1887  342.063   11.752  325.849   16.789  357.642   16.457  180.243   4.6573  188.867   4.3568 -8.623611 6.377424 
1 1 1    3   11   27 o  248.588   4.5964  621.136   21.543  624.448   37.346  619.485   26.372  248.818   7.5046  248.359   5.3094 0.4591217 9.192863 
1 1 1    3   11   28 f  164.574   3.7769  273.414   11.685  268.279   20.252  275.977   14.307  163.276   6.2017  165.872   4.3127 -2.596024 7.553804 
1 1 1    3   11   29 o   83.107   3.2619   68.914   5.3061   67.371   6.7999   71.318   8.4845   81.954   4.1486   84.260   5.0348 -2.305656 6.523771 
1 1 1    3   11   30 o   25.792   4.5501   6.9869   2.3433   7.4706   3.2479   6.4618   3.3843   26.703   6.1960   24.881   6.6651 1.821598 9.100235 
1 1 1    3   11   31 o  128.969   3.4219  168.193   8.4803  170.548   10.654  164.121   14.010  130.317   4.0876  127.620   5.4891 2.696251 6.843828 
1 1 1    3   11   32 o   88.943   3.3006   80.803   5.7026   85.303   7.3666   74.074   9.0084   92.153   3.9969   85.734   5.2537 6.418716 6.601265 
1 1 1    3   11   33 o   86.670   3.3069   76.245   5.6091   78.503   7.2837   72.954   8.7924   88.333   4.1228   85.006   5.1716 3.326912 6.613890 
1 1 1    3   11   34 o   71.152   3.2788   51.656   4.5681   54.237   5.9760   48.027   7.0853   73.387   4.0715   68.916   5.1406 4.471771 6.557642 
1 1 1    3   11   35 o   22.748   7.3145   5.2200   3.7710   5.2200   3.7710  ?   ?    22.748   7.3145  ?   ?       ?      ? 
1 1 1    3   11   36 o   43.224   9.8141   20.487   8.2924   20.487   8.2924  ?   ?    43.224   9.8141  ?   ?       ?      ? 
1 1 1    3   11   37 o   88.216   6.7732   80.404   11.950   80.404   11.950  ?   ?    88.216   6.7732  ?   ?       ?      ? 
1 1 1    3   11   38 o  135.936   3.5915  191.493   9.3487  199.566   11.797  177.867   15.327  140.279   4.2049  131.593   5.8236 8.685745 7.183024 
1 1 1    3   11   39 o   51.202   3.4406   27.200   3.4534   32.435   4.8051   21.607   4.9666   56.506   4.2518   45.898   5.4104 10.60737 6.881220 
1 1 1    3   11   40 o   85.971   4.3560   75.285   7.4898   75.285   7.4898  ?   ?    85.971   4.3560  ?   ?       ?      ? 
1 1 1    3   11   41 o   33.493   4.2134   11.741   2.7444   14.050   4.1078   9.8792   3.6882   36.791   5.5826   30.194   6.3123 6.597317 8.426772 
1 1 1    3   11   42 o   30.669   4.4851   10.349   2.6893   8.1714   3.9860   12.168   3.6436   27.125   7.2186   34.212   5.3249 -7.087587 8.970110 
1 1 1    3   11   43 o   56.687   3.6142   33.832   4.0311   39.901   5.6416   27.501   5.7621   62.179   4.5366   51.194   5.6277 10.98448 7.228498 
1 1 1    3   11   44 o   62.988   6.1422   42.276   7.7378   42.276   7.7378  ?   ?    62.988   6.1422  ?   ?       ?      ? 
1 1 1    3   11   45 o   23.744   6.1847   0.0000   0.0000  ?   ?    6.3168   2.9659  ?   ?    23.744   6.1847      ?      ? 
1 1 1    3   11   46 o   34.940   4.5724   13.591   3.0639   12.667   4.1048   14.753   4.6041   33.657   6.3306   36.224   6.5994 -2.567131 9.144825 
1 1 1    3   11   47 o   27.511   5.1125   8.8327   2.8871   6.8391   3.9454   11.131   4.2360   24.121   7.4407   30.900   7.0134 -6.778702 10.22510 
1 1 1    3   11   48 o   39.102   4.1890   16.811   3.2393   16.570   4.2706   17.137   4.9709   39.041   5.4694   39.163   6.3464 -0.1223450 8.378003 
1 1 1    3   11   49 o   22.150   4.5517   5.3673   2.5317   9.7977   3.5531   0.7983   3.6082   28.994   6.3035   15.306   6.5678 13.68731 9.103302 
1 1 1    3   11   50 o   25.826   4.7227   8.1878   2.4247   7.0235   4.0646   8.8310   3.0211   23.830   7.5870   27.822   5.6261 -3.992493 9.445399 
1 1 1    3   11   51 o   15.003   3.9109   1.7697   1.8811  -2.7518   3.2550   4.0370   2.3050   11.399   5.3812   18.608   5.6766 -7.209387 7.821822 
1 1 1    3   11   52 o   18.453   5.0916   3.4814   2.6830   4.7872   4.2095   2.5881   3.4818   20.094   7.6150   16.812   6.7610 3.281860 10.18328 
1 1 1    3   11   53 o   14.332   4.9582  -0.7655   1.9056   0.6634   8.4964  -0.8412   1.9554   18.875   8.8540   9.7888   4.4655 9.086625 9.916368 
1 1 1    3   11   54 o   22.878   6.0053   6.3675   2.6028   11.048   9.1542   5.9559   2.7148   24.012   10.385   21.745   6.0339 2.266621 12.01058 
1 1 1    3   12    0 o  266.275   5.5274  711.348   41.550  711.348   41.550  711.348   41.550  266.275   7.8169  266.275   7.8169 -0.000000 0.000000 
1 1 1    3   12    1 o  331.159   6.4139  1098.73   42.480  1093.47   60.110  1103.98   60.041  330.365   9.0975  331.953   9.0437 -1.587860 12.82780 
1 1 1    3   12    2 o  477.439   7.4107  2278.76   66.794  2304.49  115.712  2265.91   81.797  479.259   12.072  475.617   8.5990 3.642090 14.82147 
1 1 1    3   12    3 o  144.607   2.8995  209.186   8.3858  210.132   11.898  208.251   11.821  144.932   4.1046  144.282   4.0966 0.6500397 5.799085 
1 1 1    3   12    4 o  368.058   4.9124  1356.23   36.157  1332.90   51.132  1379.57   51.136  364.888   7.0065  371.228   6.8875 -6.340393 9.824898 
1 1 1    3   12    5 o  424.850   4.9868  1798.42   41.602  1851.28   65.812  1763.24   53.690  429.983   7.6528  419.718   6.3959 10.26529 9.973664 
1 1 1    3   12    6 o  319.811   4.0699  1025.77   25.471  1012.74   40.302  1034.43   32.868  318.092   6.3350  321.531   5.1112 -3.439362 8.139784 
1 1 1    3   12    7 o   95.262   2.6695   90.783   5.0858   91.777   7.1828   89.784   7.2020   95.785   3.7495   94.739   3.8010 1.045677 5.339093 
1 1 1    3   12    8 o  256.214   4.5367  671.096   19.861  630.134   39.870  684.617   22.905  250.836   7.9473  261.592   4.3781 -10.75623 9.073477 
1 1 1    3   12    9 o  387.380   6.3391  1508.89   46.164  1488.30   80.143  1519.12   56.473  385.260   10.401  389.501   7.2494 -4.241119 12.67829 
1 1 1    3   12   10 o  301.817   3.8630  905.737   22.905  881.264   29.543  942.615   36.266  296.760   4.9775  306.874   5.9089 -10.11340 7.725987 
1 1 1    3   12   11 o  449.185   4.6769  2020.51   42.010  2060.13   59.409  1980.88   59.413  453.596   6.5486  444.775   6.6790 8.821503 9.353828 
1 1 1    3   12   12 o  399.411   4.2486  1597.26   33.933  1564.12   47.967  1630.46   48.011  395.259   6.0678  403.564   5.9483 -8.305359 8.497127 
1 1 1    3   12   13 o  661.815   6.5947  4392.61   87.289  4404.92  123.433  4380.30  123.457  662.745   9.3122  660.885   9.3403 1.860474 13.18936 
1 1 1    3   12   14 o   95.297   2.5106   92.628   4.6588  100.173   6.0920   82.000   7.2303  100.069   3.0439   90.526   3.9935 9.542603 5.021284 
1 1 1    3   12   15 o  150.312   2.6768  225.836   7.9059  224.687   10.252  227.521   12.419  149.851   3.4206  150.772   4.1184 -0.9216461 5.353673 
1 1 1    3   12   16 o  177.459   3.7754  326.249   11.453  337.017   13.260  294.606   22.730  183.507   3.6129  171.411   6.6303 12.09601 7.550767 
1 1 1    3   12   17 o  149.307   2.9264  223.059   8.7335  234.012   12.490  212.580   12.216  152.894   4.0847  145.720   4.1917 7.173645 5.852751 
1 1 1    3   12   18 o  324.687   4.0745  1054.88   25.969  1046.16   33.579  1067.86   40.962  323.099   5.1964  326.275   6.2773 -3.175446 8.149041 
1 1 1    3   12   19 o  107.364   2.3605  115.049   4.9990  113.337   6.5266  117.479   7.7757  106.410   3.0667  108.319   3.5893 -1.908409 4.720984 
1 1 1    3   12   20 o  301.113   3.8561  912.355   22.738  923.814   29.414  895.339   35.843  303.569   4.8447  298.657   6.0006 4.911377 7.712278 
1 1 1    3   12   21 o  197.355   3.2480  390.398   12.816  377.997   18.069  402.952   18.181  194.196   4.6524  200.515   4.5336 -6.319443 6.496023 
1 1 1    3   12   22 o  247.871   3.7035  616.476   18.354  598.271   25.916  634.798   25.999  244.188   5.3065  251.554   5.1677 -7.365601 7.406980 
1 1 1    3   12   23 o  113.353   2.4066  127.986   5.3769  124.721   6.9907  132.715   8.4135  111.606   3.1319  115.100   3.6549 -3.493759 4.813177 
1 1 1    3   12   24 o  124.154   2.7394  154.345   6.7977  157.446   9.8281  151.501   9.4122  125.346   3.9204  122.963   3.8273 2.383026 5.478832 
1 1 1    3   12   25 f   50.058   3.3854   27.240   3.1017   18.705   5.0219   32.504   3.9438   43.150   5.8191   56.966   3.4615 -13.81586 6.770785 
1 1 1    3   12   26 o  158.994   3.6127  251.237   10.871  261.491   18.863  246.137   13.302  161.306   5.8469  156.682   4.2449 4.623810 7.225319 
1 1 1    3   12   27 o   70.546   3.8135   49.942   5.3771   47.678   7.4721   52.374   7.7441   68.888   5.4234   72.204   5.3626 -3.316856 7.626968 
1 1 1    3   12   28 o  176.077   3.2075  311.318   11.286  305.812   16.213  316.494   15.720  174.551   4.6441  177.604   4.4255 -3.052719 6.415050 
1 1 1    3   12   29 o   76.578   2.8121   58.803   4.2661   58.880   6.4970   58.745   5.6563   76.607   4.2405   76.550   3.6946 0.5720520E-01 5.624166 
1 1 1    3   12   30 o  102.469   3.3603  106.067   6.6683  107.703   8.4716  103.403   10.811  103.582   4.0893  101.357   5.3333 2.224548 6.720613 
1 1 1    3   12   31 o  115.025   3.3520  132.465   7.5058  130.392   9.5398  135.833   12.160  113.925   4.1869  116.126   5.2358 -2.201263 6.704036 
1 1 1    3   12   32 o   16.586   4.2796   1.8153   1.9400   3.8109   2.8855   0.1692   2.6207   19.714   6.4041   13.458   5.6786 6.255632 8.559102 
1 1 1    3   12   33 o  140.911   4.2672  199.965   12.026  199.965   12.026  ?   ?   140.911   4.2672  ?   ?       ?      ? 
1 1 1    3   12   34 f   91.476   3.2916   84.862   5.8826   86.129   7.5838   82.948   9.3209   92.440   4.1020   90.512   5.1490 1.927681 6.583171 
1 1 1    3   12   35 f  153.077   4.4316  236.947   13.567  236.947   13.567  ?   ?   153.077   4.4316  ?   ?       ?      ? 
1 1 1    3   12   36 o   55.841   7.8383   32.452   8.7539   32.452   8.7539  ?   ?    55.841   7.8383  ?   ?       ?      ? 
1 1 1    3   12   37 o   49.877   9.3026   27.143   8.9345   27.143   8.9345  ?   ?    49.877   9.3026  ?   ?       ?      ? 
1 1 1    3   12   38 o   70.909   4.3757   51.095   6.2055   51.095   6.2055  ?   ?    70.909   4.3757  ?   ?       ?      ? 
1 1 1    3   12   39 o  103.683   4.2015  109.225   8.7125  109.225   8.7125  ?   ?   103.683   4.2015  ?   ?       ?      ? 
1 1 1    3   12   40 o   42.191   3.7833   18.312   3.1861   16.776   4.4178   19.976   4.5994   40.320   5.4783   44.062   5.2193 -3.741295 7.566574 
1 1 1    3   12   41 o   45.689   3.7010   21.845   3.3332   23.737   4.4912   19.525   4.9733   48.072   4.6713   43.307   5.7419 4.765110 7.402059 
1 1 1    3   12   42 f   38.078   3.9513   15.125   3.0058   16.151   4.3203   14.162   4.1846   39.357   5.4885   36.799   5.6858 2.558086 7.902673 
1 1 1    3   12   43 o   25.281   6.8463   0.0000   0.0000  ?   ?    7.1306   3.5467  ?   ?    25.281   6.8463      ?      ? 
1 1 1    3   12   44 o   31.900   4.6521   11.632   2.9095   7.5959   4.2599   15.161   3.9832   25.830   7.6848   37.970   5.2452 -12.13993 9.304229 
1 1 1    3   12   45 o   12.631   3.9755  -0.6874   1.9881  -0.8677   2.5807  -0.4241   3.1182   11.783   5.2823   13.479   5.9427 -1.696480 7.951007 
1 1 1    3   12   46 o   31.334   4.7683   11.633   2.9472   14.527   3.9106   7.8289   4.4837   36.897   5.2994   25.771   7.9285 11.12572 9.536504 
1 1 1    3   12   47 o   38.689   4.5428   17.333   3.2976   21.351   4.4971   12.660   4.8499   44.725   5.0275   32.654   7.5679 12.07108 9.085675 
1 1 1    3   12   48 o   21.572   5.1245   4.7785   2.8316   8.5396   4.1894   1.6152   3.8421   26.505   7.5417   16.638   6.9401 9.866396 10.24896 
1 1 1    3   12   49 o   26.485   5.2019   8.6292   2.8595   7.9761   4.0323   9.2899   4.0556   25.423   7.4529   27.546   7.2589 -2.122761 10.40372 
1 1 1    3   12   50 o   14.194   4.3637   0.0771   2.3355  -1.1680   3.1531   1.5903   3.4761   12.517   5.6994   15.871   6.6094 -3.354166 8.727404 
1 1 1    3   12   51 f   37.488   5.0895   17.710   3.6949   19.678   5.0170   15.378   5.4622   41.020   6.1153   33.956   8.1372 7.063980 10.17894 
1 1 1    3   12   52 o   21.195   4.8823   4.8626   2.2847   8.5368   4.0998   3.2078   2.7515   25.398   7.5355   16.991   6.2099 8.407454 9.764538 
1 1 1    3   12   53 o   24.426   5.0209   8.0282   2.5979   7.0907   4.3594   8.5445   3.2350   22.635   7.8604   26.218   6.2492 -3.583334 10.04185 
1 1 1    3   13    0 o  786.465   7.8005  6197.38  173.442  6197.38  173.442  6197.38  173.442  786.465   11.032  786.465   11.032 -0.000000 0.000000 
1 1 1    3   13    1 o  571.589   6.5320  3283.03   73.054  3226.25  115.487  3320.90   94.324  567.339   10.178  575.838   8.1902 -8.498657 13.06404 
1 1 1    3   13    2 o  232.012   3.2717  536.452   14.902  549.410   23.563  527.816   19.238  234.328   5.0279  229.697   4.1876 4.631119 6.543364 
1 1 1    3   13    3 o  283.888   3.6893  800.600   20.587  837.110   32.569  776.308   26.567  289.224   5.6305  278.551   4.7688 10.67331 7.378590 
1 1 1    3   13    4 o  264.454   3.5580  698.057   18.464  708.531   29.175  691.060   23.847  266.091   5.4822  262.818   4.5368 3.272430 7.115954 
1 1 1    3   13    5 o  433.764   5.0834  1885.67   43.191  1874.41   68.267  1893.19   55.772  432.629   7.8898  434.899   6.4121 -2.269745 10.16677 
1 1 1    3   13    6 o  541.392   5.5558  2935.43   60.156  2954.11   85.083  2916.76   85.063  543.116   7.8329  539.667   7.8811 3.448975 11.11151 
1 1 1    3   13    7 o  402.712   4.8208  1617.78   38.104  1593.74   49.179  1653.88   60.271  399.026   6.1623  406.399   7.4152 -7.372406 9.641553 
1 1 1    3   13    8 o  215.368   3.1353  462.611   13.239  471.401   20.995  456.809   17.057  217.050   4.8363  213.685   3.9912 3.364594 6.270560 
1 1 1    3   13    9 o   73.386   2.5775   55.636   3.6302   61.654   4.6879   46.622   5.7374   78.510   2.9855   68.263   4.2024 10.24703 5.154962 
1 1 1    3   13   10 o  312.243   3.5638  975.729   22.256  979.078   31.462  972.376   31.486  312.780   5.0295  311.707   5.0505 1.073334 7.127665 
1 1 1    3   13   11 o  292.840   3.3874  858.183   19.839  859.305   28.042  857.059   28.072  293.032   4.7848  292.648   4.7962 0.3838806 6.774763 
1 1 1    3   13   12 o  500.063   5.1413  2505.17   51.417  2533.47   72.714  2476.86   72.715  502.893   7.2296  497.233   7.3120 5.660583 10.28260 
1 1 1    3   13   13 o  501.186   5.1267  2517.83   51.367  2601.68   72.643  2433.98   72.644  509.552   7.1281  492.821   7.3702 16.73038 10.25330 
1 1 1    3   13   14 o  107.752   2.2464  116.174   4.8400  119.477   6.8604  112.900   6.8292  109.277   3.1390  106.226   3.2145 3.051445 4.492889 
1 1 1    3   13   15 o  223.259   4.2175  511.584   16.147  523.572   18.672  476.026   32.157  228.701   4.0821  217.818   7.3815 10.88260 8.435080 
1 1 1    3   13   16 o  514.387   8.1665  2704.15   78.652  2774.87   96.390  2563.26  136.053  525.378   9.1734  503.396   13.514 21.98215 16.33300 
1 1 1    3   13   17 o  284.584   3.6707  811.679   20.488  812.206   26.502  810.894   32.298  284.756   4.6535  284.411   5.6781 0.3452148 7.341375 
1 1 1    3   13   18 o  267.732   3.5680  719.998   18.721  725.851   24.226  711.322   29.496  269.152   4.5005  266.311   5.5379 2.841248 7.135970 
1 1 1    3   13   19 o  422.263   5.0329  1784.98   41.742  1753.53   53.931  1831.98   65.922  417.841   6.4535  426.685   7.7249 -8.844391 10.06588 
1 1 1    3   13   20 o  165.691   2.8062  275.063   9.1289  275.347   11.836  274.645   14.342  165.823   3.5689  165.559   4.3315 0.2645264 5.612358 
1 1 1    3   13   21 o   15.682   3.5600   2.1640   1.2413   1.5172   1.5443   3.3448   2.0867   13.220   4.6698   18.143   5.3746 -4.922689 7.119923 
1 1 1    3   13   22 o   72.438   2.5423   52.569   3.6811   52.836   5.1286   52.285   5.2867   72.630   3.5307   72.246   3.6588 0.3838501 5.084524 
1 1 1    3   13   23 o  261.844   3.8478  688.433   20.149  676.491   28.454  700.443   28.535  259.559   5.4812  264.130   5.4017 -4.570740 7.695575 
1 1 1    3   13   24 o  219.929   3.4566  485.252   15.203  476.921   21.454  493.656   21.546  218.028   4.9201  221.830   4.8565 -3.801666 6.913250 
1 1 1    3   13   25 o   60.339   3.2277   37.610   3.6892   32.848   6.0893   40.371   4.6370   57.200   5.3228   63.479   3.6524 -6.279438 6.455437 
1 1 1    3   13   26 o  135.307   2.8677  183.357   7.7564  190.625   11.175  176.601   10.774  137.892   4.0522  132.722   4.0589 5.169724 5.735425 
1 1 1    3   13   27 o   38.371   3.4697   14.994   2.6043   13.641   4.0246   15.968   3.4158   36.843   5.4618   39.900   4.2805 -3.056286 6.939314 
1 1 1    3   13   28 f   70.838   2.7726   50.392   3.9171   49.231   5.7206   51.417   5.3747   70.060   4.0826   71.615   3.7525 -1.554909 5.545200 
1 1 1    3   13   29 o  139.479   2.9343  195.287   8.1782  193.426   11.785  197.016   11.359  138.827   4.2444  140.132   4.0528 -1.304901 5.868589 
1 1 1    3   13   30 o   90.218   2.7384   81.699   4.9312   81.788   7.2069   81.620   6.7619   90.254   3.9926   90.183   3.7490 0.7112885E-01 5.476816 
1 1 1    3   13   31 o   16.218   4.4573   1.6650   2.0746   1.6451   2.9866   1.6835   2.8839   16.288   6.3527   16.148   6.2540 0.1395969 8.914576 
1 1 1    3   13   32 o   43.727   3.9936   19.295   3.4109   14.153   4.6458   25.308   5.0238   37.368   6.2164   50.086   5.0152 -12.71831 7.987233 
1 1 1    3   13   33 o   44.999   3.8250   20.799   3.3768   25.024   4.7302   16.408   4.8221   49.790   4.7501   40.207   5.9965 9.583073 7.649966 
1 1 1    3   13   34 o   43.035   3.7310   18.991   3.1746   20.767   4.3210   16.907   4.6794   45.302   4.7691   40.769   5.7390 4.533558 7.461925 
1 1 1    3   13   35 o   32.014   9.9260   10.925   7.0091   10.925   7.0091  ?   ?    32.014   9.9260  ?   ?       ?      ? 
1 1 1    3   13   36 o   69.217   7.0909   49.636   9.8162   49.636   9.8162  ?   ?    69.217   7.0909  ?   ?       ?      ? 
1 1 1    3   13   37 o   34.205   10.827   12.819   8.2861   12.819   8.2861  ?   ?    34.205   10.827  ?   ?       ?      ? 
1 1 1    3   13   38 o   60.337   4.2683   36.979   5.1508   36.979   5.1508  ?   ?    60.337   4.2683  ?   ?       ?      ? 
1 1 1    3   13   39 o   50.068   4.9272   25.645   4.9339   25.645   4.9339  ?   ?    50.068   4.9272  ?   ?       ?      ? 
1 1 1    3   13   40 o   47.419   3.6490   23.246   3.4372   23.735   4.6323   22.647   5.1270   48.067   4.8186   46.770   5.4811 1.296768 7.298004 
1 1 1    3   13   41 o   64.226   3.5862   44.472   4.3950   52.636   5.8174   33.616   6.7082   71.774   4.0526   56.679   5.9177 15.09480 7.172362 
1 1 1    3   13   42 o   44.068   3.9852   20.192   3.4958   23.129   5.1447   17.673   4.7649   47.086   5.4631   41.051   5.8036 6.035095 7.970364 
1 1 1    3   13   43 o   54.405   3.9232   30.774   4.2223   37.790   6.3161   25.106   5.6774   60.084   5.2560   48.726   5.8259 11.35854 7.846463 
1 1 1    3   13   44 o   29.965   6.4934   8.9389   3.3424   14.300   8.6134   7.9885   3.6266   33.378   11.064   26.551   6.7997 6.826641 12.98679 
1 1 1    3   13   45 o   21.580   5.1467   5.0816   2.7610   6.8382   3.6478   2.7256   4.2246   24.415   7.0668   18.746   7.4843 5.669180 10.29337 
1 1 1    3   13   46 o   19.827   4.5313   1.3143   2.9103   9.4864   4.1044  -6.9494   4.1273   28.422   7.2070   11.232   5.4946 17.18968 9.062654 
1 1 1    3   13   47 o   27.906   5.5773   9.4124   3.2474   8.8396   4.4686   10.053   4.7273   27.054   7.8185   28.758   7.9560 -1.703800 11.15464 
1 1 1    3   13   48 o   17.580   5.1315   0.9705   3.0756   5.1202   4.7322  -2.0644   4.0469   21.494   8.0941   13.666   6.3099 7.828046 10.26298 
1 1 1    3   13   49 f   23.149   5.7463   6.5809   3.3327   5.3301   4.8176   7.7287   4.6153   21.563   8.1538   24.735   8.0992 -3.172546 11.49266 
1 1 1    3   13   50 o   22.672   5.9413   6.2197   3.5335   7.9341   5.5804   5.0723   4.5654   24.458   8.8530   20.886   7.9259 3.572504 11.88255 
1 1 1    3   13   51 o   32.955   5.8204   14.653   3.8640   17.247   5.5387   12.194   5.3933   36.372   7.8377   29.537   8.6068 6.835150 11.64071 
1 1 1    3   13   52 o   24.494   6.0029   8.7054   3.6747   6.5404   5.1656   10.923   5.2286   21.734   8.3798   27.255   8.5977 -5.520964 12.00587 
1 1 1    3   13   53 o   33.007   5.1130   14.792   3.8242   25.010   5.4945   5.1924   5.3258   45.762   6.0034   20.252   8.2783 25.50949 10.22600 
1 1 1    3   14    0 o   25.379   4.3499   7.4719   2.7039   7.4719   2.7039   7.4719   2.7039   25.379   6.1517   25.379   6.1517 -0.000000 0.000000 
1 1 1    3   14    1 o  252.207   3.0902  636.561   15.579  611.133   22.002  662.125   22.061  247.152   4.4511  257.261   4.2877 -10.10886 6.180338 
1 1 1    3   14    2 o  435.410   4.5900  1897.75   39.970  1895.65   56.516  1899.85   56.537  435.169   6.4936  435.651   6.4888 -0.4821167 9.179963 
1 1 1    3   14    3 o  387.339   4.1696  1501.60   32.301  1504.89   45.670  1498.31   45.691  387.764   5.8889  386.915   5.9046 0.8488770 8.339254 
1 1 1    3   14    4 o  257.921   3.4930  662.263   17.690  683.070   27.999  648.440   22.822  261.262   5.3585  254.580   4.4822 6.681107 6.985978 
1 1 1    3   14    5 o  464.391   5.1357  2153.94   45.024  2176.56   77.993  2142.63   55.139  466.110   8.3664  462.671   5.9587 3.438690 10.27149 
1 1 1    3   14    6 o  272.948   3.6697  747.611   19.599  735.506   30.994  755.676   25.298  271.081   5.7168  274.816   4.6028 -3.735016 7.339400 
1 1 1    3   14    7 o  282.617   4.1160  799.791   23.253  770.986   32.898  828.551   32.872  277.525   5.9271  287.709   5.7128 -10.18448 8.231996 
1 1 1    3   14    8 o  235.935   3.6540  557.087   17.241  565.072   24.463  549.206   24.303  237.616   5.1477  234.255   5.1873 3.361160 7.307938 
1 1 1    3   14    9 o  479.625   5.0012  2304.52   47.959  2237.10   67.811  2372.00   67.839  472.594   7.1743  486.656   6.9699 -14.06192 10.00248 
1 1 1    3   14   10 o   74.002   2.2892   54.823   3.3846   57.609   4.7824   52.026   4.7908   75.888   3.1510   72.116   3.3216 3.772339 4.578364 
1 1 1    3   14   11 o  368.384   4.0184  1358.65   29.605  1345.04   41.851  1372.28   41.886  366.535   5.7090  370.232   5.6567 -3.697266 8.036871 
1 1 1    3   14   12 o  376.755   4.0286  1421.46   30.355  1434.23   42.928  1408.70   42.929  378.449   5.6716  375.060   5.7229 3.388794 8.057240 
1 1 1    3   14   13 f  250.516   3.0816  628.247   15.440  628.459   21.833  628.035   21.837  250.559   4.3569  250.474   4.3591 0.8473206E-01 6.163127 
1 1 1    3   14   14 o  126.538   2.3596  160.280   5.9687  166.213   8.4431  154.353   8.4388  128.881   3.2755  124.195   3.3974 4.686569 4.719267 
1 1 1    3   14   15 f  342.884   5.8866  1193.95   37.867  1219.84   46.424  1142.48   65.456  348.771   6.6554  336.997   9.7116 11.77365 11.77325 
1 1 1    3   14   16 f  433.582   5.6653  1889.35   49.118  1934.65   69.572  1844.33   69.355  438.786   7.9278  428.377   8.0951 10.40878 11.33052 
1 1 1    3   14   17 o  167.751   3.0323  281.788   10.171  291.604   14.534  272.368   14.237  170.615   4.2592  164.888   4.3173 5.727386 6.064679 
1 1 1    3   14   18 o   94.626   2.4351   89.895   4.5293   91.002   5.9046   88.313   7.0599   95.347   3.0964   93.906   3.7590 1.441261 4.870107 
1 1 1    3   14   19 f   66.030   2.3538   43.710   3.0617   44.000   4.0055   43.302   4.7486   66.300   3.0207   65.759   3.6106 0.5414963 4.707562 
1 1 1    3   14   20 o  232.980   3.2427  541.533   14.854  530.581   19.224  557.761   23.401  230.118   4.1770  235.843   4.9612 -5.725449 6.485395 
1 1 1    3   14   21 f   96.149   2.5697   92.516   4.9318   84.719   6.8649  100.831   7.0899   91.962   3.7324  100.336   3.5331 -8.373566 5.139449 
1 1 1    3   14   22 o  193.089   3.2200  373.945   12.433  380.010   17.542  367.823   17.624  194.668   4.5056  191.510   4.6013 3.158264 6.439914 
1 1 1    3   14   23 o   71.678   2.5171   51.430   3.6071   50.166   5.0181   52.782   5.1885   70.768   3.5455   72.588   3.5739 -1.820648 5.034195 
1 1 1    3   14   24 o  221.675   3.1974  489.902   13.943  477.442   18.047  508.355   21.963  218.249   4.1345  225.100   4.8784 -6.851486 6.394739 
1 1 1    3   14   25 o  120.417   2.4937  144.114   5.9165  138.877   7.6688  151.814   9.2993  117.752   3.2563  123.081   3.7777 -5.328568 4.987472 
1 1 1    3   14   26 o   77.490   2.4686   59.876   3.7783   58.399   4.9396   61.959   5.8656   76.355   3.2346   78.626   3.7301 -2.271042 4.937210 
1 1 1    3   14   27 o   65.518   2.8797   43.428   3.7292   40.148   5.5932   46.052   5.0036   63.255   4.4212   67.781   3.6910 -4.526871 5.759372 
1 1 1    3   14   28 o  113.832   2.8651  130.740   6.4841  118.603   9.3775  141.858   8.9756  108.717   4.3128  118.947   3.7729 -10.22958 5.730207 
1 1 1    3   14   29 o  132.006   2.8964  174.917   7.6427  175.757   11.004  174.133   10.623  132.304   4.1587  131.708   4.0327 0.5963593 5.792878 
1 1 1    3   14   30 f   68.547   3.2702   46.788   4.3499   45.393   5.4829   49.158   7.1456   67.225   4.0780   69.870   5.1135 -2.644402 6.540485 
1 1 1    3   14   31 o  189.109   3.9400  360.372   14.224  358.730   17.644  363.422   24.040  188.762   4.6736  189.456   6.3446 -0.6935577 7.880083 
1 1 1    3   14   32 o   78.867   4.3512   62.658   6.8633   62.658   6.8633  ?   ?    78.867   4.3512  ?   ?       ?      ? 
1 1 1    3   14   33 o  158.654   3.7623  257.230   11.395  262.716   14.234  247.441   19.015  161.353   4.4107  155.954   6.0962 5.399277 7.524523 
1 1 1    3   14   34 o   52.986   3.6331   28.581   3.8238   29.318   5.1569   27.681   5.6989   53.798   4.7928   52.174   5.4614 1.623665 7.266213 
1 1 1    3   14   35 o  133.122   6.6032  182.237   17.581  182.237   17.581  ?   ?   133.122   6.6032  ?   ?       ?      ? 
1 1 1    3   14   36 o   54.912   8.6268   31.780   9.4742   31.780   9.4742  ?   ?    54.912   8.6268  ?   ?       ?      ? 
1 1 1    3   14   37 o  104.951   6.8084  114.404   14.291  114.404   14.291  ?   ?   104.951   6.8084  ?   ?       ?      ? 
1 1 1    3   14   38 o   58.332   4.6031   34.670   5.3702   34.670   5.3702  ?   ?    58.332   4.6031  ?   ?       ?      ? 
1 1 1    3   14   39 o   26.532   10.467   5.5474   8.1731   5.5474   8.1731  ?   ?    26.532   10.467  ?   ?       ?      ? 
1 1 1    3   14   40 o   95.812   3.9192   94.898   7.4953  102.731   10.989   88.085   10.249   99.508   5.5218   92.117   5.5633 7.391022 7.838380 
1 1 1    3   14   41 o   24.442   5.3428   5.4426   2.8217   10.177   5.0116   3.2451   3.4143   29.993   8.1454   18.891   6.9163 11.10135 10.68560 
1 1 1    3   14   42 o   76.799   3.5015   62.207   5.2540   66.627   6.9062   56.133   8.0954   80.448   4.2923   73.151   5.5334 7.296913 7.003025 
1 1 1    3   14   43 o   22.353   6.0003   4.8306   3.1579   0.9762   8.3640   5.4714   3.4103   22.375   9.8019   22.332   6.9236 0.4236221E-01 12.00058 
1 1 1    3   14   44 o   24.568   5.3937   6.8603   2.9264   6.0899   4.0055   7.7423   4.2858   23.271   7.5440   25.864   7.7108 -2.592880 10.78744 
1 1 1    3   14   45 o   87.135   3.7193   81.332   6.3344   83.970   8.2369   77.513   9.9094   89.487   4.6023   84.783   5.8440 4.703949 7.438680 
1 1 1    3   14   46 o   20.711   5.3605   4.5216   2.9188   3.8659   4.1926   5.1384   4.0661   19.889   7.5814   21.532   7.5803 -1.642494 10.72093 
1 1 1    3   14   47 o   32.444   5.0011   12.682   3.3354   18.426   4.6858   6.7821   4.7487   41.026   5.7107   23.862   8.2117 17.16441 10.00226 
1 1 1    3   14   48 o   17.734   5.1799   2.1032   3.1068  -0.8985   5.0681   3.9103   3.9322   16.074   7.2942   19.393   7.3568 -3.318592 10.35990 
1 1 1    3   14   49 o   22.719   5.7352   5.5672   3.3564   9.6097   5.3315   2.9134   4.3198   27.034   8.6977   18.404   7.4779 8.630816 11.47035 
1 1 1    3   14   50 o   25.306   5.6493   8.1281   3.3408   11.870   4.9786   5.0630   4.5059   29.947   8.1120   20.665   7.8647 9.281866 11.29859 
1 1 1    3   14   51 o   19.733   5.6205   4.0425   3.3119   5.5206   5.4356   3.1697   4.1768   21.339   8.4990   18.126   7.3571 3.213654 11.24097 
1 1 1    3   14   52 o   22.681   5.3944   3.8309   3.5966   15.249   5.8004  -3.3008   4.5842   32.202   8.7708   13.161   6.2827 19.04060 10.78887 
1 1 1    3   14   53 o   36.194   5.6732   18.119   4.2790   27.653   6.4344   10.558   5.7296   46.612   6.9020   25.775   9.0056 20.83748 11.34630 
1 1 1    3   15    0 o  412.570   4.4180  1704.22   51.528  1704.22   51.528  1704.22   51.528  412.570   6.2480  412.570   6.2480 -0.000000 0.000000 
1 1 1    3   15    1 o  590.519   5.9916  3494.03   70.763  3491.91  100.072  3496.16  100.076  590.340   8.4758  590.699   8.4710 -0.3591919 11.98319 
1 1 1    3   15    2 o  221.609   2.8882  491.374   12.799  501.938   18.115  480.842   18.086  223.989   4.0436  219.229   4.1249 4.759521 5.776315 
1 1 1    3   15    3 o  302.391   3.4861  915.048   21.083  920.738   29.814  909.357   29.818  303.332   4.9145  301.450   4.9458 1.881897 6.972284 
1 1 1    3   15    4 o   51.263   2.7227   26.281   2.7910   25.663   3.9067   26.925   3.9886   50.648   3.8567   51.878   3.8442 -1.230423 5.445405 
1 1 1    3   15    5 o   93.973   2.1525   88.591   4.0124   86.227   6.0317   90.468   5.3738   92.844   3.2483   95.103   2.8253 -2.259285 4.305057 
1 1 1    3   15    6 o  226.918   3.0840  513.834   13.221  519.452   22.871  511.015   16.203  227.825   5.0194  226.011   3.5845 1.814163 6.167901 
1 1 1    3   15    7 o  334.993   4.2254  1125.14   27.721  1115.24   43.807  1131.75   35.800  333.723   6.5634  336.263   5.3233 -2.540009 8.450727 
1 1 1    3   15    8 o  428.775   5.5621  1842.23   47.696  1861.49   67.498  1823.02   67.408  431.017   7.8301  426.532   7.9019 4.484833 11.12427 
1 1 1    3   15    9 o  102.539   2.5871  105.700   5.1741  102.851   8.2329  107.560   6.6519  101.386   4.0602  103.693   3.2075 -2.306282 5.174290 
1 1 1    3   15   10 o  308.154   3.9267  948.304   23.724  963.077   37.590  938.524   30.584  310.107   6.0608  306.201   4.9941 3.906189 7.853325 
1 1 1    3   15   11 o  321.358   4.0343  1032.18   25.417  1045.44   40.252  1023.39   32.779  323.020   6.2306  319.696   5.1266 3.324402 8.068609 
1 1 1    3   15   12 o  360.358   3.8957  1301.14   28.069  1336.89   39.710  1265.43   39.682  365.315   5.4350  355.401   5.5827 9.913757 7.791405 
1 1 1    3   15   13 o  133.109   2.3196  177.332   6.1738  180.148   8.6948  174.468   8.7679  134.176   3.2401  132.041   3.3201 2.134399 4.639119 
1 1 1    3   15   14 o   75.088   2.5080   54.278   3.6599   47.995   4.5677   65.545   6.1170   69.254   3.2978   80.922   3.7796 -11.66822 5.016047 
1 1 1    3   15   15 o  198.970   3.3547  396.936   13.336  377.955   18.915  415.702   18.807  194.226   4.8692  203.714   4.6160 -9.487701 6.709443 
1 1 1    3   15   16 o  142.903   3.3706  210.152   8.3439  215.993   9.7077  193.630   16.325  146.889   3.3044  138.917   5.8759 7.971680 6.741292 
1 1 1    3   15   17 o  189.224   3.0053  359.623   11.150  363.349   14.452  354.143   17.527  190.474   3.7938  187.973   4.6620 2.500351 6.010631 
1 1 1    3   15   18 o  333.273   4.2809  1124.44   27.848  1161.18   36.010  1069.77   43.924  340.256   5.2916  326.290   6.7309 13.96671 8.561858 
1 1 1    3   15   19 o  211.101   3.4318  447.014   14.481  462.189   20.429  431.687   20.531  214.714   4.7572  207.487   4.9476 7.227158 6.863662 
1 1 1    3   15   20 o  128.871   2.7837  166.378   7.1741  164.929   10.066  167.873   10.227  128.302   3.9229  129.440   3.9505 -1.138367 5.567334 
1 1 1    3   15   21 o  116.077   2.6678  135.018   6.1919  135.966   8.6806  134.036   8.8348  116.495   3.7257  115.659   3.8193 0.8353195 5.335565 
1 1 1    3   15   22 o   36.762   2.8024   13.610   2.0125   13.865   2.5957   13.225   3.1865   37.205   3.4883   36.319   4.3869 0.8856316 5.604752 
1 1 1    3   15   23 o  176.857   3.0841  313.564   10.907  305.832   15.348  321.452   15.503  174.652   4.3940  179.063   4.3290 -4.411453 6.168272 
1 1 1    3   15   24 o   87.141   2.3913   74.915   4.1097   69.647   5.3133   82.761   6.4841   83.393   3.1857   90.889   3.5670 -7.496063 4.782513 
1 1 1    3   15   25 o   83.439   2.4129   68.851   3.9694   64.775   5.1341   74.909   6.2584   80.418   3.1921   86.460   3.6193 -6.041908 4.825863 
1 1 1    3   15   26 o   39.862   2.8125   15.615   2.2163   13.910   2.8794   18.093   3.4717   37.248   3.8652   42.475   4.0867 -5.227268 5.625059 
1 1 1    3   15   27 o   75.831   2.7932   57.624   4.2152   58.083   6.2935   57.251   5.6766   76.095   4.1353   75.568   3.7560 0.5269089 5.586406 
1 1 1    3   15   28 o   21.660   4.4948   4.9089   2.2237   2.0004   3.5293   6.8236   2.8636   17.791   6.9126   25.529   5.7470 -7.738823 8.989580 
1 1 1    3   15   29 o  149.543   3.0069  224.578   8.9884  227.546   12.960  221.828   12.477  150.486   4.3062  148.600   4.1980 1.885178 6.013852 
1 1 1    3   15   30 o  149.279   3.6495  226.541   10.343  231.143   12.833  218.006   17.475  151.647   4.2312  146.910   5.9474 4.736618 7.298928 
1 1 1    3   15   31 o  195.327   4.1318  388.566   15.313  393.857   18.956  378.629   25.978  197.640   4.7955  193.013   6.7297 4.626770 8.263523 
1 1 1    3   15   32 o   55.490   3.6213   31.194   3.9794   31.593   5.2909   30.673   6.0384   55.945   4.7287   55.035   5.4860 0.9096718 7.242693 
1 1 1    3   15   33 o   47.701   3.4767   23.361   3.1386   22.023   5.3039   24.082   3.8935   46.532   5.6993   48.870   3.9835 -2.337807 6.953408 
1 1 1    3   15   34 o   26.628   6.1644   6.5208   3.2724   8.6409   7.0854   5.9459   3.6895   29.388   10.035   23.868   7.1621 5.520008 12.32886 
1 1 1    3   15   35 o   64.932   7.2621   43.753   9.4309   43.753   9.4309  ?   ?    64.932   7.2621  ?   ?       ?      ? 
1 1 1    3   15   36 f   99.661   6.5390  102.557   13.034  102.557   13.034  ?   ?    99.661   6.5390  ?   ?       ?      ? 
1 1 1    3   15   37 o   62.630   7.5858   41.170   9.5020   41.170   9.5020  ?   ?    62.630   7.5858  ?   ?       ?      ? 
1 1 1    3   15   38 o   82.391   4.3916   69.112   7.2366   69.112   7.2366  ?   ?    82.391   4.3916  ?   ?       ?      ? 
1 1 1    3   15   39 o   86.238   5.8502   77.284   10.090   77.284   10.090  ?   ?    86.238   5.8502  ?   ?       ?      ? 
1 1 1    3   15   40 o   34.876   5.2557   12.930   3.4615   15.834   5.7461   11.275   4.3366   37.719   7.8739   32.033   6.9636 5.685947 10.51141 
1 1 1    3   15   41 o   19.931   5.1152   3.7364   2.6558   2.4441   4.1969   4.5995   3.4299   18.826   7.4774   21.037   6.9820 -2.210920 10.23034 
1 1 1    3   15   42 o   20.482   5.2584   3.7096   2.7926   5.8583   4.3611   2.2162   3.6359   23.339   7.8730   17.625   6.9726 5.713953 10.51672 
1 1 1    3   15   43 o   34.122   6.0393   15.171   4.1251   8.5023   8.0516   17.544   4.8034   27.724   10.524   40.520   5.9272 -12.79545 12.07860 
1 1 1    3   15   44 o   19.577   5.2796   3.5412   2.8636   3.2928   4.2934   3.7402   3.8435   19.504   7.6148   19.650   7.3152 -0.1459789 10.55925 
1 1 1    3   15   45 f   38.720   4.8306   17.104   3.5989   20.082   5.0115   13.933   5.1715   43.061   5.8190   34.378   7.7122 8.682728 9.661260 
1 1 1    3   15   46 o   49.640   4.2234   27.121   4.1665   29.131   5.7563   24.910   6.0386   51.878   5.5479   47.402   6.3695 4.475872 8.446879 
1 1 1    3   15   47 o   41.609   4.6282   19.614   3.8468   20.543   5.4299   18.678   5.4506   42.740   6.3522   40.478   6.7328 2.262020 9.256450 
1 1 1    3   15   48 o   28.209   5.9510   10.423   3.5791   9.5641   6.0550   10.884   4.4373   26.717   9.2652   29.702   7.4710 -2.984533 11.90207 
1 1 1    3   15   49 o   22.119   5.3870   5.9127   2.9272   4.6114   4.1578   7.1917   4.1220   20.263   7.5955   23.974   7.6411 -3.710646 10.77400 
1 1 1    3   15   50 o   17.547   4.8174   2.4742   2.6780   5.7365   3.7689  -0.8522   3.8058   21.327   7.3180   13.768   6.2670 7.558614 9.634789 
1 1 1    3   15   51 o   18.107   5.0754   3.4048   2.7638   2.3856   3.9052   4.4275   3.9119   16.865   7.0134   19.348   7.3383 -2.482965 10.15077 
1 1 1    3   15   52 o   34.501   5.2762   15.190   3.5062   19.637   5.5411   12.221   4.5280   38.792   7.4074   30.211   7.5155 8.580606 10.55234 
1 1 1    3   16    0 o  400.701   4.3045  1607.66   48.760  1607.66   48.760  1607.66   48.760  400.701   6.0875  400.701   6.0875 -0.000000 0.000000 
1 1 1    3   16    1 o  299.434   3.4729  897.312   20.797  907.303   29.415  887.326   29.407  301.102   4.8846  297.766   4.9379 3.335663 6.945699 
1 1 1    3   16    2 o  464.530   4.8652  2161.18   45.199  2136.10   63.906  2186.28   63.935  461.830   6.9188  467.231   6.8419 -5.401215 9.730475 
1 1 1    3   16    3 o  134.982   2.4127  182.297   6.5124  185.202   9.1840  179.360   9.2360  136.064   3.3749  133.900   3.4489 2.164444 4.825392 
1 1 1    3   16    4 o  304.911   3.5132  930.558   21.421  949.645   30.284  911.447   30.304  308.043   4.9155  301.779   5.0209 6.263947 7.026487 
1 1 1    3   16    5 o   53.643   2.9936   28.479   3.1851   26.514   4.1914   31.165   4.8999   51.478   4.0711   55.808   4.3900 -4.329956 5.987152 
1 1 1    3   16    6 o  362.884   4.4800  1319.50   31.846  1314.31   50.353  1322.97   41.113  362.238   6.9502  363.530   5.6547 -1.291870 8.959991 
1 1 1    3   16    7 o  118.271   2.4060  140.076   5.6853  145.959   7.9914  134.047   8.0900  120.789   3.3080  115.753   3.4945 5.036491 4.811899 
1 1 1    3   16    8 o  140.680   2.3056  199.874   6.3960  185.240   9.6896  211.173   8.5145  136.067   3.5606  145.292   2.9301 -9.225067 4.611211 
1 1 1    3   16    9 o  157.983   2.3445  251.330   7.3121  238.863   11.123  260.819   9.7036  154.503   3.5995  161.463   3.0049 -6.960510 4.688928 
1 1 1    3   16   10 o  206.955   3.1211  430.313   12.632  421.366   19.980  436.271   16.304  205.132   4.8701  208.779   3.9047 -3.647461 6.242115 
1 1 1    3   16   11 o   46.085   3.0292   21.558   2.6900   20.109   4.3620   22.447   3.4171   44.810   4.8672   47.360   3.6076 -2.549534 6.058386 
1 1 1    3   16   12 o  365.239   4.4718  1336.28   32.002  1342.59   50.670  1332.09   41.276  365.865   6.9246  364.613   5.6603 1.252472 8.943656 
1 1 1    3   16   13 o  227.668   3.2105  517.236   14.331  528.279   22.736  509.957   18.459  229.645   4.9502  225.690   4.0896 3.955719 6.421022 
1 1 1    3   16   14 o  283.404   5.0173  802.190   26.809  820.114   46.675  793.366   32.750  285.553   8.1728  281.256   5.8221 4.297211 10.03450 
1 1 1    3   16   15 o  149.407   3.5482  216.849   9.8794  242.771   17.955  205.593   11.831  155.552   5.7713  143.263   4.1293 12.28893 7.096426 
1 1 1    3   16   16 o   90.161   2.6743   81.165   4.8150   86.904   7.0317   76.099   6.6070   93.153   3.7743   87.169   3.7898 5.983971 5.348588 
1 1 1    3   16   17 o  238.380   4.3043  558.301   19.504  609.212   33.885  533.077   23.851  246.203   6.8815  230.557   5.1724 15.64618 8.608648 
1 1 1    3   16   18 o  133.873   2.8244  179.885   7.5452  192.404   10.619  167.121   10.722  138.596   3.8310  129.151   4.1511 9.445038 5.648771 
1 1 1    3   16   19 o  168.781   3.0395  285.669   10.254  295.507   14.458  275.713   14.546  171.714   4.2100  165.848   4.3853 5.866074 6.079019 
1 1 1    3   16   20 o  153.007   3.4288  233.918   9.1929  232.915   10.670  236.809   18.110  152.489   3.4985  153.524   5.8981 -1.035172 6.857683 
1 1 1    3   16   21 o  279.588   3.7038  780.231   20.358  761.531   26.320  808.084   32.121  275.529   4.7762  283.647   5.6622 -8.118073 7.407588 
1 1 1    3   16   22 o  227.442   3.5602  519.287   16.188  509.061   23.082  529.183   22.708  225.223   5.1242  229.660   4.9438 -4.436295 7.120330 
1 1 1    3   16   23 o   26.264   4.3519   7.6692   2.3188   4.1374   3.7822   9.7960   2.9351   21.278   7.3281   31.249   4.6963 -9.971123 8.703773 
1 1 1    3   16   24 o  197.480   3.3632  391.922   13.264  373.572   18.943  409.577   18.580  192.915   4.9096  202.045   4.5979 -9.129578 6.726427 
1 1 1    3   16   25 o   92.252   2.8633   85.617   5.2616   81.522   7.6795   89.241   7.2233   90.153   4.2592   94.352   3.8279 -4.198906 5.726538 
1 1 1    3   16   26 o   31.556   4.9236   10.332   2.9978   9.6835   3.9421   11.222   4.6163   30.406   6.6647   32.707   7.2490 -2.300953 9.847102 
1 1 1    3   16   27 o  113.638   2.8748  130.018   6.5084  122.623   9.4542  136.680   8.9731  110.536   4.2765  116.740   3.8432 -6.203964 5.749677 
1 1 1    3   16   28 o   70.020   2.8415   49.197   3.9601   49.522   5.9055   48.930   5.3383   70.217   4.2052   69.823   3.8227 0.3943787 5.683053 
1 1 1    3   16   29 o  104.160   3.4368  109.494   6.8549  110.254   8.5581  108.134   11.450  104.763   4.0845  103.556   5.5284 1.207207 6.873574 
1 1 1    3   16   30 o   58.440   3.5013   34.339   3.9344   34.106   4.9213   34.751   6.5498   58.229   4.2258   58.650   5.5838 -0.4207726 7.002532 
1 1 1    3   16   31 o   58.770   3.6353   35.097   4.2007   36.047   5.5045   33.773   6.5001   59.788   4.6034   57.752   5.6276 2.035950 7.270586 
1 1 1    3   16   32 f   73.695   2.8982   54.157   4.2178   58.382   6.5995   51.241   5.4839   76.062   4.3383   71.328   3.8442 4.734360 5.796373 
1 1 1    3   16   33 o  104.005   2.8421  108.631   5.8785  114.062   8.8782  104.392   7.8443  106.270   4.1772  101.740   3.8550 4.530045 5.684203 
1 1 1    3   16   34 o   48.780   5.6818   26.801   4.8865   20.918   8.4498   29.757   5.9896   43.558   9.9185   54.003   5.5456 -10.44503 11.36358 
1 1 1    3   16   35 o   76.776   6.9814   61.030   10.720   61.030   10.720  ?   ?    76.776   6.9814  ?   ?       ?      ? 
1 1 1    3   16   36 o   47.731   9.2344   25.068   8.5007   25.068   8.5007  ?   ?    47.731   9.2344  ?   ?       ?      ? 
1 1 1    3   16   37 o   46.359   6.9964   22.431   6.4869   22.431   6.4869  ?   ?    46.359   6.9964  ?   ?       ?      ? 
1 1 1    3   16   38 o   39.105   7.2887   16.552   5.4881   16.552   5.4881  ?   ?    39.105   7.2887  ?   ?       ?      ? 
1 1 1    3   16   39 o   32.797   7.4909   11.898   4.8079   11.898   4.8079  ?   ?    32.797   7.4909  ?   ?       ?      ? 
1 1 1    3   16   40 o   33.014   4.8160   11.985   3.1222   14.305   4.3345   9.4822   4.5011   36.940   5.8670   29.088   7.6389 7.852112 9.631914 
1 1 1    3   16   41 o   15.316   4.3382   0.0174   2.4698  -7.0579   4.2664   3.5836   3.0290   11.669   5.6840   18.962   6.5552 -7.293015 8.676320 
1 1 1    3   16   42 o   51.806   3.9559   28.534   4.0548   32.069   5.6245   24.709   5.8510   55.412   5.0752   48.200   6.0695 7.212242 7.911781 
1 1 1    3   16   43 o   40.263   4.2814   17.426   3.4417   16.882   4.7059   18.051   5.0464   39.645   5.9350   40.880   6.1722 -1.234623 8.562762 
1 1 1    3   16   44 o   21.736   5.2755   5.1835   2.8409   3.3779   4.4206   6.4540   3.7081   19.720   7.7211   23.752   7.1908 -4.032616 10.55101 
1 1 1    3   16   45 o   47.162   4.1511   24.476   3.8574   28.661   5.4234   20.191   5.4875   51.677   5.2474   42.647   6.4336 9.029617 8.302176 
1 1 1    3   16   46 o   57.209   4.0295   36.460   4.4812   43.040   6.1293   28.903   6.5684   63.559   4.8217   50.860   6.4573 12.69895 8.058923 
1 1 1    3   16   47 o   10.770   3.6628  -4.0328   2.2364  -3.2127   3.5978  -4.5492   2.8549   12.002   5.6636   9.5375   4.6463 2.464953 7.325641 
1 1 1    3   16   48 o   22.321   5.4136   6.0228   2.9196   5.9049   4.2324   6.1299   4.0329   22.156   7.7401   22.485   7.5709 -0.3290863 10.82721 
1 1 1    3   16   49 o   38.774   4.8706   18.841   3.5205   23.414   4.7150   13.081   5.2922   46.041   5.1204   31.508   8.2869 14.53300 9.741263 
1 1 1    3   16   50 o   18.057   5.1197   3.2333   2.8378   2.3716   4.0290   4.0817   3.9976   17.071   7.1128   19.043   7.3657 -1.972826 10.23942 
1 1 1    3   16   51 f   16.975   5.0861   2.4427   2.9913   2.5654   4.3288   2.3304   4.1383   17.175   7.2750   16.775   7.1098 0.3998661 10.17225 
1 1 1    3   16   52 o   22.015   5.7722   6.7838   3.3775   7.1159   4.8496   6.4709   4.7068   22.397   8.2385   21.634   8.0870 0.7632637 11.54435 
1 1 1    3   17    0 o  387.250   4.2025  1501.60   46.006  1501.60   46.006  1501.60   46.006  387.250   5.9432  387.250   5.9432 -0.000000 0.000000 
1 1 1    3   17    1 o  709.450   7.0870  5050.81  100.555  5082.63  142.205  5018.98  142.209  711.694   9.9906  707.207   10.054 4.486267 14.17393 
1 1 1    3   17    2 o  456.911   4.7965  2091.27   43.825  2133.58   61.982  2048.98   61.974  461.540   6.7147  452.282   6.8513 9.257904 9.593053 
1 1 1    3   17    3 o  526.208   6.0055  2761.19   62.078  2854.83   98.163  2698.77   80.138  533.483   9.2002  518.933   7.7215 14.55054 12.01103 
1 1 1    3   17    4 o  336.192   3.5257  1128.84   23.489  1149.42   35.871  1113.40   31.078  338.848   5.2931  333.536   4.6589 5.312378 7.051446 
1 1 1    3   17    5 o  209.244   2.9738  434.783   11.768  448.463   20.413  427.972   14.403  211.666   4.8219  206.822   3.4819 4.843948 5.947657 
1 1 1    3   17    6 o   66.486   2.7667   43.869   3.6043   46.020   5.7625   42.486   4.6195   67.809   4.2491   65.162   3.5446 2.646690 5.533421 
1 1 1    3   17    7 o   92.268   2.4033   85.315   4.4252   91.768   6.2555   78.851   6.2610   95.768   3.2659   88.768   3.5266 6.999825 4.806582 
1 1 1    3   17    8 o  176.245   2.5923  310.836   9.1365  303.931   12.855  317.887   12.988  174.266   3.6882  178.224   3.6438 -3.957870 5.184614 
1 1 1    3   17    9 o  114.984   2.3595  132.303   5.4240  132.250   7.5669  132.359   7.7790  114.962   3.2911  115.007   3.3820 -0.4551697E-01 4.718980 
1 1 1    3   17   10 o  191.410   3.0386  365.072   11.399  375.305   18.134  358.388   14.656  193.596   4.6835  189.223   3.8726 4.372772 6.077179 
1 1 1    3   17   11 o  276.742   3.2983  767.107   18.249  741.902   25.766  792.476   25.850  272.174   4.7334  281.310   4.5946 -9.136108 6.596659 
1 1 1    3   17   12 o  170.346   2.3702  290.635   8.0016  288.928   12.146  291.945   10.636  169.893   3.5745  170.798   3.1136 -0.9053192 4.740401 
1 1 1    3   17   13 o  101.465   2.5939  103.252   5.1188  103.814   6.5283  102.355   8.2477  101.840   3.2052  101.091   4.0793 0.7487946 5.187881 
1 1 1    3   17   14 o   49.060   3.4440   0.0000   0.0000  ?   ?    24.098   3.3792  ?   ?    49.060   3.4440      ?      ? 
1 1 1    3   17   15 o  310.895   5.1655  952.948   30.494  1032.08   53.006  913.804   37.281  320.105   8.2795  301.686   6.1788 18.41965 10.33093 
1 1 1    3   17   16 o  148.663   3.5655  219.949   10.008  226.624   17.410  216.656   12.230  150.270   5.7930  147.057   4.1582 3.214066 7.130934 
1 1 1    3   17   17 o  159.953   3.6597  258.478   11.011  251.133   19.016  262.183   13.506  158.146   6.0121  161.760   4.1746 -3.613678 7.319312 
1 1 1    3   17   18 o  118.825   2.8568  141.826   6.7725  133.821   9.7274  149.356   9.4350  115.552   4.2091  122.097   3.8637 -6.544334 5.713552 
1 1 1    3   17   19 o  105.281   2.7612  111.211   5.8026  108.502   8.4133  113.669   8.0134  104.049   4.0430  106.513   3.7617 -2.464333 5.522346 
1 1 1    3   17   20 o   83.478   2.7512   69.925   4.5807   68.438   6.6911   71.237   6.2841   82.635   4.0486   84.322   3.7263 -1.687019 5.502358 
1 1 1    3   17   21 f   76.821   2.8042   59.395   4.2881   55.669   6.2466   62.715   5.8971   74.523   4.1911   79.119   3.7267 -4.595566 5.608353 
1 1 1    3   17   22 o  232.940   3.6255  544.560   16.889  549.626   24.101  539.674   23.672  234.000   5.1499  231.880   5.1044 2.120529 7.250963 
1 1 1    3   17   23 o  128.455   2.8567  165.601   7.3305  160.593   10.519  170.329   10.221  126.555   4.1561  130.354   3.9204 -3.799240 5.713376 
1 1 1    3   17   24 o   17.676   4.6626   2.4028   2.1704   1.9245   3.5947   2.6773   2.7228   17.825   6.9660   17.527   6.1997 0.2978477 9.325295 
1 1 1    3   17   25 o   71.431   2.8417   51.165   4.0509   51.247   5.9293   51.092   5.5473   71.478   4.1476   71.383   3.8856 0.9487152E-01 5.683367 
1 1 1    3   17   26 o  171.132   3.1431  293.718   10.753  304.099   15.460  283.988   14.967  174.059   4.4409  168.204   4.4491 5.854950 6.286228 
1 1 1    3   17   27 o   19.746   4.5244   3.5976   2.1257   5.4108   3.0720   1.9316   2.9446   22.841   6.4449   16.651   6.3517 6.189754 9.048801 
1 1 1    3   17   28 o   44.532   4.0332   20.340   3.4032   21.128   4.2356   18.905   5.7166   45.835   4.6205   43.229   6.6119 2.605453 8.066374 
1 1 1    3   17   29 o   57.723   3.2246   32.108   3.2920   30.598   3.8045   36.606   6.5675   55.215   3.4451   60.230   5.4520 -5.015175 6.449273 
1 1 1    3   17   30 o   54.846   3.6679   29.851   3.9585   27.589   5.0854   33.330   6.3057   52.289   4.8627   57.403   5.4925 -5.113476 7.335788 
1 1 1    3   17   31 o   62.228   2.9154   39.158   3.6073   37.534   5.3325   40.528   4.8981   61.005   4.3705   63.451   3.8597 -2.445766 5.830860 
1 1 1    3   17   32 o  119.292   2.8621  143.380   6.8224  148.307   9.9069  138.936   9.4090  121.229   4.0860  117.356   4.0088 3.872917 5.724145 
1 1 1    3   17   33 o   83.406   4.2214   69.468   6.8891   78.810   11.202   63.786   8.7363   87.683   6.3880   79.129   5.5203 8.553925 8.442760 
1 1 1    3   17   34 o   19.906   5.7620   1.8201   2.9683   2.7944   6.8918   1.5983   3.2890   23.176   9.4358   16.637   6.6158 6.538784 11.52408 
1 1 1    3   17   35 f   88.066   4.2341   78.002   7.3101   88.328   11.809   71.588   9.3077   92.526   6.3817   83.606   5.5664 8.920052 8.468211 
1 1 1    3   17   37 o   24.539   8.7064   5.8371   5.3733   5.8371   5.3733  ?   ?    24.539   8.7064  ?   ?       ?      ? 
1 1 1    3   17   38 o   24.239   7.9939   6.1693   4.4960   6.1693   4.4960  ?   ?    24.239   7.9939  ?   ?       ?      ? 
1 1 1    3   17   39 o   60.589   4.6954   37.755   5.6898   37.755   5.6898  ?   ?    60.589   4.6954  ?   ?       ?      ? 
1 1 1    3   17   40 o   26.613   5.1378   7.3609   2.9542   11.812   4.5221   4.0471   3.9018   32.651   7.1221   20.575   7.4071 12.07654 10.27569 
1 1 1    3   17   41 o   16.770   4.5160   0.9131   2.6057  -5.7561   4.2768   4.8503   3.2860   12.285   5.9131   21.254   6.8273 -8.968821 9.031953 
1 1 1    3   17   42 o   39.110   6.2990   17.459   4.4325   19.816   8.4148   16.553   5.2146   39.786   10.443   38.434   7.0467 1.351799 12.59803 
1 1 1    3   17   43 o   39.154   5.0353   17.217   3.8142   16.952   5.0354   17.574   5.8422   39.415   6.3877   38.893   7.7855 0.5218811 10.07053 
1 1 1    3   17   44 o   45.942   5.0110   24.145   4.3840   26.022   5.8141   21.671   6.6744   48.991   5.9339   42.894   8.0764 6.096886 10.02195 
1 1 1    3   17   45 o   18.048   5.3400   1.6426   3.3229   3.4398   4.4672  -0.5836   4.9717   19.623   7.7394   16.472   7.3595 3.150295 10.67993 
1 1 1    3   17   46 o   57.514   4.4342   38.494   4.7934   43.957   6.1879   30.297   7.5796   64.081   4.8282   50.947   7.4388 13.13386 8.868301 
1 1 1    3   17   47 o   19.126   5.3409   3.4713   3.0942   4.7744   3.9622   1.4341   4.9539   20.549   7.4576   17.702   7.6476 2.846581 10.68186 
1 1 1    3   17   48 o   37.064   5.0685   16.496   3.6430   16.906   4.8559   15.968   5.5098   38.452   6.3143   35.675   7.9302 2.777271 10.13698 
1 1 1    3   17   49 o   29.172   5.6922   11.479   3.4565   12.518   4.6079   10.142   5.2271   31.307   7.4557   27.037   8.6034 4.270014 11.38448 
1 1 1    3   17   50 o   30.616   6.0937   13.086   3.9301   11.367   5.6721   14.673   5.4505   28.179   8.9617   33.054   8.2595 -4.875658 12.18735 
1 1 1    3   17   51 o   26.314   6.4498   11.571   4.4938   6.8821   8.6612   13.298   5.2568   22.144   9.8150   30.484   8.3705 -8.340219 12.89960 
1 1 1    3   17   52 o   22.757   5.7927   7.6716   3.4083   8.5182   4.6061   6.6471   5.0668   24.082   8.0911   21.433   8.2919 2.649658 11.58541 
1 1 1    3   18    0 o   99.951   2.4526  100.293   6.9152  100.293   6.9152  100.293   6.9152   99.951   3.4684   99.951   3.4684 -0.000000 0.000000 
1 1 1    3   18    1 o  146.464   2.4680  214.667   7.2288  216.123   10.179  213.186   10.268  146.966   3.4629  145.962   3.5174 1.003586 4.935954 
1 1 1    3   18    2 o  216.613   2.8798  469.648   12.475  460.888   17.625  478.443   17.659  214.587   4.1067  218.639   4.0383 -4.051819 5.759573 
1 1 1    3   18    3 o  179.443   2.6366  322.250   9.4621  322.974   13.340  321.517   13.424  179.646   3.7128  179.239   3.7446 0.4070282 5.273188 
1 1 1    3   18    4 o  196.692   2.5534  385.254   9.9672  402.002   15.198  372.615   13.203  200.416   3.7917  192.967   3.4210 7.449249 5.106884 
1 1 1    3   18    5 o  326.700   3.8877  1064.45   23.990  1083.90   41.587  1054.76   29.370  328.830   6.3235  324.570   4.5244 4.259979 7.775452 
1 1 1    3   18    6 o  187.710   2.6704  352.659   10.024  347.371   14.150  357.987   14.204  186.297   3.7978  189.124   3.7551 -2.827225 5.340749 
1 1 1    3   18    7 o  376.940   4.1086  1423.80   30.974  1419.16   43.776  1428.46   43.832  376.324   5.8163  377.557   5.8047 -1.233002 8.217296 
1 1 1    3   18    8 o  253.617   3.1098  644.044   15.771  661.455   22.351  626.782   22.255  257.034   4.3479  250.200   4.4474 6.834381 6.219665 
1 1 1    3   18    9 o  226.474   2.7628  514.547   12.377  505.788   18.875  521.154   16.393  224.761   4.1988  228.187   3.5921 -3.425781 5.525682 
1 1 1    3   18   10 o  162.220   2.5184  263.408   8.1704  261.854   11.514  264.985   11.596  161.738   3.5594  162.702   3.5636 -0.9640198 5.036727 
1 1 1    3   18   11 o   73.956   2.7341   54.779   4.0413   55.010   5.6194   54.532   5.8163   74.119   3.7908   73.793   3.9409 0.3262177 5.468204 
1 1 1    3   18   12 o  194.416   4.0004  369.912   14.487  354.699   17.380  404.545   26.223  188.131   4.6190  200.700   6.5329 -12.56850 8.000845 
1 1 1    3   18   13 o   85.753   3.9504   71.095   6.6244   61.684   8.3618   86.955   10.856   78.423   5.3312   93.084   5.8311 -14.66149 7.900864 
1 1 1    3   18   14 o  171.351   2.8488  292.611   9.6452  303.564   14.960  284.818   12.618  174.061   4.2972  168.641   3.7411 5.419922 5.697587 
1 1 1    3   18   15 o  250.299   3.7882  629.360   18.930  669.047   26.679  589.124   26.864  258.284   5.1647  242.314   5.5431 15.97089 7.576341 
1 1 1    3   18   16 o  178.402   3.6598  319.942   11.414  320.659   13.254  317.885   22.460  178.926   3.7037  177.878   6.3133 1.047638 7.319521 
1 1 1    3   18   17 o   87.827   2.4936   78.477   4.2634   83.301   5.5357   71.444   6.6841   91.215   3.0344   84.440   3.9579 6.775688 4.987236 
1 1 1    3   18   18 o  170.704   2.8427  297.016   9.4360  316.467   12.246  268.589   14.804  177.751   3.4447  163.658   4.5230 14.09279 5.685324 
1 1 1    3   18   19 o  226.087   3.2583  514.464   14.427  521.942   18.676  503.400   22.718  228.200   4.0921  223.973   5.0716 4.226791 6.516623 
1 1 1    3   18   20 o   89.881   2.7314   80.882   4.9039   82.238   7.1401   79.672   6.7469   90.590   3.9409   89.173   3.7830 1.416664 5.462809 
1 1 1    3   18   21 o  112.989   2.6079  128.693   5.7714  131.982   7.4957  123.904   9.0447  114.797   3.2648  111.181   4.0676 3.615395 5.215732 
1 1 1    3   18   22 o  235.499   3.3627  555.695   15.543  552.147   20.103  560.969   24.508  234.644   4.2838  236.355   5.1846 -1.711044 6.725415 
1 1 1    3   18   23 o  173.235   2.8778  300.783   9.7831  300.205   12.662  301.639   15.410  173.074   3.6579  173.397   4.4437 -0.3224182 5.755597 
1 1 1    3   18   24 o   39.555   3.1245   15.596   2.4446   15.038   3.2021   16.376   3.7848   38.721   4.1348   40.389   4.6855 -1.667709 6.249037 
1 1 1    3   18   25 o  117.349   2.5715  137.122   5.9514  132.751   7.7393  143.447   9.3096  115.096   3.3621  119.601   3.8919 -4.504509 5.143038 
1 1 1    3   18   26 o  139.480   3.6220  202.077   8.6204  208.372   9.9693  183.421   17.162  144.153   3.4579  134.807   6.3654 9.346161 7.244028 
1 1 1    3   18   27 o   95.170   3.2091   91.174   5.2773   91.286   6.0905   90.838   10.571   95.416   3.1915   94.923   5.5684 0.4929047 6.418152 
1 1 1    3   18   28 o   53.192   3.8163   30.488   3.3432   32.220   3.8391   25.053   6.8009   56.668   3.3874   49.715   6.8398 6.952217 7.632658 
1 1 1    3   18   29 o  135.243   3.4245  183.690   9.2627  183.690   9.2627  ?   ?   135.243   3.4245  ?   ?       ?      ? 
1 1 1    3   18   30 o  115.782   3.1471  134.935   6.4357  134.665   7.5090  135.682   12.492  115.789   3.2425  115.775   5.3947 0.1394653E-01 6.294233 
1 1 1    3   18   31 o   89.455   3.4136   81.252   5.8912   82.001   7.4338   79.987   9.6595   90.157   4.1227   88.754   5.4417 1.402794 6.827106 
1 1 1    3   18   32 o  137.724   4.4488  195.924   12.131  174.613   17.763  214.553   16.607  130.368   6.8125  145.081   5.7234 -14.71286 8.897624 
1 1 1    3   18   33 o   43.567   5.8652   21.005   4.5003   18.400   8.3077   22.086   5.3538   40.672   10.218   46.461   5.7616 -5.789032 11.73034 
1 1 1    3   18   34 o   65.217   5.3063   0.0000   0.0000  ?   ?    43.414   6.9212  ?   ?    65.217   5.3063      ?      ? 
1 1 1    3   18   35 o   79.506   5.4381   0.0000   0.0000  ?   ?    64.802   8.6473  ?   ?    79.506   5.4381      ?      ? 
1 1 1    3   18   36 o   64.449   3.6538   43.593   4.5668   48.274   5.9980   37.136   7.0443   68.890   4.3533   60.009   5.8694 8.880688 7.307590 
1 1 1    3   18   37 o   63.704   4.5846   41.469   5.8411   41.469   5.8411  ?   ?    63.704   4.5846  ?   ?       ?      ? 
1 1 1    3   18   38 o   59.856   4.8763   36.877   5.8375   36.877   5.8375  ?   ?    59.856   4.8763  ?   ?       ?      ? 
1 1 1    3   18   39 o   51.902   3.9544   27.540   4.0605   23.190   5.3341   33.535   6.2616   47.102   5.6623   56.702   5.5215 -9.600128 7.908724 
1 1 1    3   18   40 o   21.818   4.8607   4.1189   2.7087   8.9696   4.0470   0.1821   3.6458   28.299   7.1448   15.337   6.5922 12.96243 9.721367 
1 1 1    3   18   41 o   29.850   6.5813   9.8640   3.9346   11.603   7.9870   9.3068   4.5213   31.148   10.655   28.551   7.7289 2.597273 13.16264 
1 1 1    3   18   42 o   75.998   3.8027   62.400   5.6037   67.205   7.2974   55.494   8.7479   80.253   4.5465   71.743   6.0968 8.510132 7.605338 
1 1 1    3   18   43 o   43.883   5.8155   20.745   5.1041   20.745   5.1041  ?   ?    43.883   5.8155  ?   ?       ?      ? 
1 1 1    3   18   44 o   17.607   5.0580   2.0838   2.8347   3.2743   3.9340   0.7982   4.0881   18.900   7.3076   16.314   6.9953 2.585953 10.11603 
1 1 1    3   18   45 o   39.072   4.4158   16.908   3.4487   16.424   4.7800   17.432   4.9806   38.514   6.2055   39.629   6.2840 -1.114845 8.831615 
1 1 1    3   18   46 o   52.257   3.9259   30.138   4.0801   32.456   5.6638   27.638   5.8827   54.659   5.1810   49.856   5.8998 4.803741 7.851768 
1 1 1    3   18   47 o   51.384   4.0332   29.216   4.1230   25.484   5.6047   33.616   6.0865   47.669   5.8788   55.100   5.5232 -7.430573 8.066375 
1 1 1    3   18   48 o   21.509   5.2594   5.0467   3.2915  -0.8632   5.0479   9.4178   4.3413   15.835   7.2104   27.184   7.6588 -11.34921 10.51884 
1 1 1    3   18   49 o   34.927   5.6181   16.108   3.7923   15.827   5.9283   16.303   4.9338   33.716   8.7262   36.138   7.0786 -2.422569 11.23625 
1 1 1    3   18   50 o   26.357   6.6551   9.9056   3.9015   13.537   8.7184   8.9962   4.3628   27.134   10.777   25.579   7.8111 1.555929 13.31024 
1 1 1    3   18   51 o   15.310   4.6429   0.4232   2.7492   3.9573   3.9081  -3.0386   3.8680   18.447   7.2506   12.173   5.8014 6.274529 9.285879 
1 1 1    3   19    0 o   18.190   5.5795   4.7396   2.9443   4.7396   2.9443   4.7396   2.9443   18.190   7.8906   18.190   7.8906 -0.000000 0.000000 
1 1 1    3   19    1 o  334.782   3.7654  1122.80   25.210  1106.21   35.635  1139.41   35.668  332.303   5.3619  337.261   5.2879 -4.958191 7.530701 
1 1 1    3   19    2 o  357.913   3.9547  1283.49   28.309  1284.24   40.030  1282.75   40.038  358.017   5.5906  357.809   5.5949 0.2083435 7.909360 
1 1 1    3   19    3 o  152.818   2.5230  233.707   7.7109  231.178   10.869  236.270   10.941  151.985   3.5755  153.650   3.5605 -1.665024 5.045964 
1 1 1    3   19    4 o  194.246   3.0756  379.053   11.680  371.549   18.495  384.032   15.065  192.616   4.8010  195.876   3.8455 -3.259781 6.151186 
1 1 1    3   19    5 o  231.804   3.3023  534.663   15.034  555.821   23.819  520.654   19.382  235.563   5.0558  228.044   4.2496 7.518402 6.604622 
1 1 1    3   19    6 o  177.380   2.4525  315.278   8.6050  312.299   13.150  317.508   11.380  176.635   3.7224  178.125   3.1943 -1.489700 4.905062 
1 1 1    3   19    7 o  223.559   2.7182  499.883   12.037  503.696   18.370  497.014   15.935  224.289   4.0951  222.830   3.5756 1.459030 5.436437 
1 1 1    3   19    8 o  206.947   2.9652  430.005   11.600  425.565   19.934  432.279   14.264  206.086   4.8364  207.808   3.4320 -1.722733 5.930349 
1 1 1    3   19    9 o  371.749   4.5207  1387.84   32.939  1384.86   52.009  1389.85   42.562  371.270   7.0043  372.227   5.7173 -0.9571533 9.041383 
1 1 1    3   19   10 o  295.143   3.8340  873.575   22.194  874.356   35.000  873.050   28.702  295.168   5.9289  295.119   4.8628 0.4837036E-01 7.668015 
1 1 1    3   19   11 o   22.983   4.1712   5.5018   1.9251   5.5336   2.8163   5.4739   2.6374   23.058   6.0365   22.909   5.7582 0.1488647 8.342477 
1 1 1    3   19   12 f  159.083   3.4965  255.595   9.8522  249.686   18.917  257.794   11.541  157.715   5.9973  160.450   3.5964 -2.735077 6.992985 
1 1 1    3   19   13 o  205.470   3.1170  423.555   12.551  420.570   19.805  425.558   16.224  204.821   4.8346  206.119   3.9357 -1.298157 6.234050 
1 1 1    3   19   14 f   80.116   2.5216   64.014   3.9682   62.915   5.1277   65.655   6.2654   79.272   3.2343   80.959   3.8695 -1.686859 5.043127 
1 1 1    3   19   15 o  277.293   3.6415  776.182   19.722  794.662   25.467  748.496   31.173  281.545   4.5228  273.042   5.7084 8.503021 7.282959 
1 1 1    3   19   16 o   42.784   2.8601   18.426   2.3958   18.760   3.1028   17.933   3.7704   43.276   3.5849   42.292   4.4576 0.9843178 5.720265 
1 1 1    3   19   17 o  178.997   2.9731  322.840   10.395  329.225   13.409  313.222   16.456  181.275   3.6985  176.718   4.6559 4.557526 5.946131 
1 1 1    3   19   18 o  199.807   3.0473  400.713   11.906  402.529   15.326  397.949   18.908  200.432   3.8232  199.182   4.7463 1.250290 6.094614 
1 1 1    3   19   19 o  188.349   3.8017  359.066   12.458  362.133   14.454  350.202   24.574  190.111   3.8014  186.587   6.5850 3.523636 7.603487 
1 1 1    3   19   20 o   22.095   4.5967   4.7041   2.0059   4.3064   2.3661   5.7202   3.7818   20.394   5.6228   23.796   7.2735 -3.402788 9.193461 
1 1 1    3   19   21 o  194.126   3.8315  377.272   12.982  375.906   15.040  381.263   25.711  193.655   3.8833  194.598   6.6062 -0.9426880 7.662993 
1 1 1    3   19   22 o  142.445   3.4638  208.291   8.5258  213.063   9.8950  194.538   16.798  145.829   3.3927  139.060   6.0399 6.768600 6.927522 
1 1 1    3   19   23 o  134.807   3.3463  184.988   7.8862  187.778   9.1879  177.179   15.370  136.897   3.3558  132.718   5.7904 4.178940 6.692535 
1 1 1    3   19   24 o  211.883   6.9667  452.975   29.523  452.975   29.523  ?   ?   211.883   6.9667  ?   ?       ?      ? 
1 1 1    3   19   25 f   92.081   3.8583   85.073   7.1056   85.073   7.1056  ?   ?    92.081   3.8583  ?   ?       ?      ? 
1 1 1    3   19   26 o   81.879   3.2301   67.224   5.2896   67.224   5.2896  ?   ?    81.879   3.2301  ?   ?       ?      ? 
1 1 1    3   19   27 o  139.177   3.3524  194.322   9.3315  194.322   9.3315  ?   ?   139.177   3.3524  ?   ?       ?      ? 
1 1 1    3   19   28 o   14.386   5.3092   1.6424   2.0158   1.6424   2.0158  ?   ?    14.386   5.3092  ?   ?       ?      ? 
1 1 1    3   19   29 o   57.335   3.4058   35.750   3.3757   38.930   3.9991   27.869   6.2963   62.263   3.2114   52.407   6.0071 9.855991 6.811674 
1 1 1    3   19   30 f   70.784   3.2702   49.671   4.4704   47.113   5.5715   54.294   7.4902   68.358   4.0753   73.210   5.1155 -4.852554 6.540385 
1 1 1    3   19   31 o   79.334   3.3370   63.555   5.0838   63.068   6.3481   64.426   8.4890   79.050   4.0152   79.618   5.3311 -0.5677948 6.674019 
1 1 1    3   19   32 o  133.011   5.7900   0.0000   0.0000  ?   ?   180.832   15.403  ?   ?   133.011   5.7900      ?      ? 
1 1 1    3   19   33 o   35.976   5.8653   0.0000   0.0000  ?   ?    13.265   4.2201  ?   ?    35.976   5.8653      ?      ? 
1 1 1    3   19   34 o   20.532   7.1142   0.0000   0.0000  ?   ?    4.0308   3.5693  ?   ?    20.532   7.1142      ?      ? 
1 1 1    3   19   35 o   66.101   3.5719   44.271   4.6499   42.462   6.0184   46.950   7.3240   64.549   4.6619   67.654   5.4129 -3.105141 7.143723 
1 1 1    3   19   36 o   54.967   3.7693   31.333   4.0969   33.636   5.5385   28.549   6.0883   57.351   4.8286   52.582   5.7893 4.768963 7.538656 
1 1 1    3   19   37 o   15.601   4.3930   0.1296   2.0353   3.8761   3.7112  -1.4817   2.4339   20.254   7.2306   10.948   4.9911 9.305563 8.785953 
1 1 1    3   19   38 o   16.694   6.9488   1.0320   3.8393   1.0320   3.8393  ?   ?    16.694   6.9488  ?   ?       ?      ? 
1 1 1    3   19   39 o   51.818   4.0482   28.019   4.1487   27.469   5.4555   28.773   6.3888   51.381   5.3089   52.255   6.1130 -0.8748398 8.096498 
1 1 1    3   19   40 o   20.000   5.1347   3.6076   2.7172   5.4422   3.9607   1.9762   3.7348   22.528   7.5029   17.471   7.0121 5.056868 10.26950 
1 1 1    3   19   41 o   32.783   6.8052   0.0000   0.0000  ?   ?    12.065   4.3128  ?   ?    32.783   6.8052      ?      ? 
1 1 1    3   19   42 o   88.034   3.6734   82.158   6.2811   82.058   8.0013   82.320   10.139   88.578   4.5165   87.489   5.7946 1.088753 7.346881 
1 1 1    3   19   43 o   35.088   5.3121   14.665   3.6474   17.002   4.8168   11.523   5.5845   39.503   6.0967   30.673   8.7008 8.830280 10.62420 
1 1 1    3   19   44 o   64.052   3.6753   44.170   4.6774   48.986   6.5614   39.194   6.6695   67.911   4.8309   60.193   5.5401 7.717968 7.350562 
1 1 1    3   19   45 o   14.616   4.5256  -2.4443   2.7245   3.2825   4.2412  -6.4680   3.5550   19.029   7.5298   10.203   5.0225 8.826026 9.051107 
1 1 1    3   19   46 o   27.580   5.5902   9.5753   3.2607   10.706   4.6183   8.4516   4.6045   29.290   7.7588   25.870   8.0499 3.419264 11.18035 
1 1 1    3   19   47 o   21.184   5.6556   5.0829   3.2398   5.3397   5.0835   4.9072   4.2044   21.623   8.3180   20.745   7.6652 0.8786659 11.31124 
1 1 1    3   19   48 f   16.631   5.0373   0.5436   3.0018   4.6173   4.8743  -1.9452   3.8099   20.239   8.0521   13.024   6.0550 7.214883 10.07465 
1 1 1    3   19   49 o   33.070   5.7094   13.976   3.7057   17.909   5.8885   11.397   4.7683   36.804   8.2109   29.336   7.9354 7.468229 11.41879 
1 1 1    3   19   50 o   30.601   7.0434   16.030   4.6737   15.877   4.9722   17.189   13.695   34.741   7.3787   26.461   12.000 8.280083 14.08679 
1 1 1    3   19   51 o   14.723   4.6121   0.3931   2.7713  -1.6488   4.0240   2.2356   3.8224   13.208   6.1722   16.238   6.8550 -3.029797 9.224290 
1 1 1    3   20    0 o  107.278   2.4289  115.491   7.3535  115.491   7.3535  115.491   7.3535  107.278   3.4350  107.278   3.4350 -0.000000 0.000000 
1 1 1    3   20    1 o  167.167   2.5905  279.800   8.6569  290.206   12.260  269.453   12.225  170.270   3.6003  164.063   3.7258 6.206757 5.181030 
1 1 1    3   20    2 o  215.115   2.8788  463.397   12.383  472.141   17.504  454.635   17.522  217.150   4.0303  213.081   4.1116 4.069305 5.757504 
1 1 1    3   20    3 o  238.231   3.0300  568.420   14.433  585.562   20.469  551.471   20.354  241.807   4.2325  234.654   4.3370 7.152893 6.060005 
1 1 1    3   20    4 o   39.411   4.6411   16.562   3.1433   14.395   5.8775   17.430   3.7199   37.109   8.1412   41.713   4.4589 -4.604252 9.282261 
1 1 1    3   20    5 o  296.084   3.8619  874.474   22.468  903.139   35.490  855.301   29.026  300.043   5.9142  292.126   4.9680 7.917358 7.723878 
1 1 1    3   20    6 o  158.286   2.6413  247.608   7.9630  261.496   13.682  240.494   9.7922  161.568   4.2342  155.004   3.1587 6.564072 5.282619 
1 1 1    3   20    7 o   61.558   2.7681   37.512   3.3823   41.517   5.1870   34.549   4.4611   64.381   4.0284   58.736   3.7976 5.644623 5.536206 
1 1 1    3   20    8 o  156.115   2.8250  245.435   8.6434  237.314   13.538  251.023   11.230  153.895   4.3985  158.333   3.5463 -4.437973 5.650089 
1 1 1    3   20    9 f  296.722   3.8403  876.383   22.413  919.651   35.404  847.443   28.954  302.714   5.8477  290.730   4.9796 11.98376 7.680624 
1 1 1    3   20   10 o  117.879   2.3357  139.102   5.5036  145.411   7.8359  132.960   7.7318  120.519   3.2509  115.240   3.3547 5.279366 4.671412 
1 1 1    3   20   11 o  242.499   3.4232  589.539   16.246  589.544   20.921  589.531   25.783  242.563   4.3125  242.435   5.3175 0.1284180 6.846436 
1 1 1    3   20   12 o   85.837   2.5525   72.645   4.3102   79.919   6.8603   67.902   5.5402   89.323   3.8401   82.351   3.3638 6.972878 5.105053 
1 1 1    3   20   13 o  181.309   2.6313  329.306   9.5389  339.302   13.520  319.397   13.460  184.053   3.6729  178.565   3.7690 5.487915 5.262661 
1 1 1    3   20   14 o  216.171   2.9001  468.328   12.538  472.135   17.720  464.512   17.742  217.053   4.0821  215.289   4.1205 1.763977 5.800135 
1 1 1    3   20   15 o  207.332   2.8382  430.877   11.767  439.192   16.615  422.510   16.667  209.344   3.9683  205.320   4.0589 4.024323 5.676459 
1 1 1    3   20   16 o  241.968   3.0521  586.989   14.769  579.039   20.863  594.975   20.911  240.322   4.3407  243.614   4.2918 -3.291656 6.104186 
1 1 1    3   20   17 o  230.516   2.9634  532.685   13.661  539.857   19.287  525.465   19.352  232.077   4.1554  228.954   4.2261 3.123642 5.926801 
1 1 1    3   20   18 o  120.600   2.3292  145.428   5.6079  133.639   7.7772  158.198   8.0940  115.512   3.3664  125.687   3.2199 -10.17483 4.658347 
1 1 1    3   20   19 f  252.065   3.1008  637.681   15.613  673.556   22.075  601.772   22.085  259.185   4.2585  244.945   4.5082 14.23949 6.201526 
1 1 1    3   20   20 o  133.104   2.4311  177.576   6.4663  179.627   8.9926  175.380   9.3048  133.906   3.3578  132.302   3.5165 1.603790 4.862164 
1 1 1    3   20   21 o  144.974   3.6682  213.378   8.8704  215.267   10.096  206.987   18.575  146.576   3.4440  143.372   6.4778 3.203247 7.336441 
1 1 1    3   20   22 o   62.597   3.8573   36.704   3.8311   35.118   4.2313   43.922   9.0246   59.193   3.5742   66.001   6.8367 -6.808121 7.714571 
1 1 1    3   20   23 o  214.930   4.0845  464.041   14.958  463.341   17.137  466.278   30.649  214.937   3.9865  214.923   7.1302 0.1393127E-01 8.169005 
1 1 1    3   20   24 o   62.930   4.0866   41.408   3.9333   42.300   4.3645   37.555   9.0757   64.956   3.3596   60.904   7.4508 4.051826 8.173183 
1 1 1    3   20   25 o   62.394   4.0733   41.755   4.3957   44.696   5.1776   34.162   8.3186   66.725   3.8798   58.063   7.1635 8.662170 8.146673 
1 1 1    3   20   26 o  123.597   3.2819  153.226   8.1127  153.226   8.1127  ?   ?   123.597   3.2819  ?   ?       ?      ? 
1 1 1    3   20   27 o   64.122   3.1117   40.181   3.6015   38.673   4.2229   44.203   6.8976   62.065   3.4020   66.180   5.2112 -4.114586 6.223392 
1 1 1    3   20   28 o  124.654   3.2037  153.894   7.0937  150.734   8.2668  162.721   13.815  122.495   3.3743  126.812   5.4470 -4.316772 6.407494 
1 1 1    3   20   29 o   29.437   4.2636   9.0038   2.3858   8.5087   3.0646   9.7655   3.8013   28.488   5.5777   30.387   6.4500 -1.898388 8.527221 
1 1 1    3   20   30 o   32.284   4.2337   10.712   2.6696   9.3750   3.6005   12.345   3.9784   29.752   6.2494   34.816   5.7134 -5.063673 8.467455 
1 1 1    3   20   31 o  101.578   3.7881  105.059   7.6944  105.605   10.797  104.497   10.968  101.866   5.2997  101.291   5.4140 0.5744247 7.576172 
1 1 1    3   20   32 o   21.194   4.2227   4.7637   1.8879   3.8304   2.7695   5.5739   2.5804   19.491   6.2685   22.897   5.6596 -3.406288 8.445411 
1 1 1    3   20   33 o   71.156   4.1137   51.433   4.9090   52.981   10.311   50.979   5.5822   71.342   7.2265   70.971   3.9328 0.3709335 8.227370 
1 1 1    3   20   34 o   98.762   2.9292   99.075   5.7489   98.178   8.6074   99.797   7.7243   98.274   4.3793   99.251   3.8913 -0.9775772 5.858373 
1 1 1    3   20   35 o   54.515   3.3760   30.063   3.6515   32.608   5.6032   28.184   4.8142   56.455   4.9625   52.574   4.5785 3.880913 6.751949 
1 1 1    3   20   36 o   88.872   2.6891   78.309   4.6206   87.795   7.7539   73.087   5.7537   92.797   4.1779   84.947   3.3866 7.849747 5.378109 
1 1 1    3   20   37 o   68.082   2.9562   46.896   3.7927   48.800   6.6265   45.969   4.6252   68.862   4.8114   67.303   3.4362 1.559387 5.912446 
1 1 1    3   20   38 o   31.005   4.5142   10.164   2.4656   10.765   4.7916   9.9468   2.8755   30.939   7.7523   31.071   4.6274 -0.1319561 9.028363 
1 1 1    3   20   39 o   35.655   4.7376   14.677   3.1974   9.3230   4.7732   19.035   4.3065   28.567   8.0250   42.743   5.0376 -14.17660 9.475132 
1 1 1    3   20   40 o   23.617   6.1260   5.8884   3.6969   0.5136   8.1488   7.2814   4.1484   21.833   9.6187   25.400   7.5890 -3.567036 12.25207 
1 1 1    3   20   41 o   20.600   5.4594   3.7471   3.1294   1.6816   4.2867   6.1038   4.5790   17.740   7.3607   23.460   8.0647 -5.720583 10.91871 
1 1 1    3   20   42 o   46.233   4.0871   22.991   3.7642   25.675   5.4098   20.471   5.2410   48.991   5.5212   43.474   6.0277 5.517323 8.174154 
1 1 1    3   20   43 o   16.787   4.9740   1.0185   2.8978   3.1617   4.1315  -1.0569   4.0655   18.955   7.4535   14.619   6.5886 4.336199 9.948045 
1 1 1    3   20   44 o   33.183   5.4985   13.289   3.5944   11.985   5.0816   14.595   5.0848   31.299   8.0687   35.068   7.4718 -3.769112 10.99692 
1 1 1    3   20   45 o   18.280   5.2275   2.7705   2.9613   2.9101   4.3414   2.6491   4.0495   18.580   7.5173   17.980   7.2662 0.5996113 10.45503 
1 1 1    3   20   46 o   20.621   5.5675   4.6143   3.1754   5.2672   4.8474   4.1236   4.2027   21.496   8.1642   19.746   7.5719 1.750349 11.13500 
1 1 1    3   20   47 o   28.084   5.3781   10.099   3.3924   14.940   4.7827   5.1971   4.8125   35.034   7.0736   21.134   8.1031 13.89994 10.75620 
1 1 1    3   20   48 o   15.547   4.7792  -0.0427   2.9163   3.6107   4.3271  -3.0831   3.9475   18.639   7.5200   12.455   5.9004 6.184045 9.558477 
1 1 1    3   20   49 f   14.469   4.5876  -0.5871   2.9144  -4.1473   4.4700   2.0453   3.8437   12.636   6.0729   16.302   6.8777 -3.665805 9.175099 
1 1 1    3   20   50 o   33.978   5.4623   15.581   3.6367   17.146   5.0815   13.939   5.2071   36.397   7.2377   31.559   8.1830 4.838125 10.92458 
1 1 1    3   21    0 o  369.064   4.9906  1367.02   52.053  1367.02   52.053  1367.02   52.053  369.064   7.0578  369.064   7.0578 -0.000000 0.000000 
1 1 1    3   21    1 o  302.203   4.3201  916.735   26.108  898.758   36.825  934.905   37.022  299.216   6.1536  305.190   6.0653 -5.974457 8.640300 
1 1 1    3   21    2 f   85.098   2.7280   72.252   4.5926   74.356   7.0787   70.722   6.0351   86.156   4.1081   84.041   3.5906 2.114571 5.456096 
1 1 1    3   21    3 o  171.925   3.7459  296.448   11.177  296.426   22.274  296.455   12.922  171.797   6.4827  172.053   3.7553 -0.2559814 7.491870 
1 1 1    3   21    4 o  175.346   2.9717  310.097   10.191  297.748   16.028  318.478   13.204  172.360   4.6494  178.332   3.7022 -5.972733 5.943357 
1 1 1    3   21    5 o  187.532   3.0234  352.218   11.129  353.079   17.516  351.635   14.413  187.690   4.6662  187.374   3.8459 0.3156281 6.046896 
1 1 1    3   21    6 o  153.933   2.5018  237.267   7.7019  237.223   10.846  237.311   10.939  153.920   3.5233  153.947   3.5528 -0.2659607E-01 5.003574 
1 1 1    3   21    7 o  109.953   2.6267  122.791   5.6365  130.011   7.3452  112.449   8.7906  113.960   3.2227  105.946   4.1487 8.014000 5.253309 
1 1 1    3   21    8 o  127.921   2.6969  164.184   6.7453  165.296   8.6863  162.494   10.706  128.489   3.3802  127.353   4.2032 1.136299 5.393765 
1 1 1    3   21    9 o  165.541   2.5651  274.454   8.4898  265.316   11.970  283.705   12.043  162.765   3.6771  168.318   3.5775 -5.552765 5.130270 
1 1 1    3   21   10 o   72.278   2.8143   53.050   3.9205   55.207   4.9812   49.539   6.3554   74.254   3.3542   70.302   4.5201 3.952003 5.628620 
1 1 1    3   21   11 o  126.578   3.5472  162.114   8.4211  164.855   10.307  156.611   14.604  128.271   4.0177  124.886   5.8471 3.384628 7.094442 
1 1 1    3   21   12 o   33.815   3.4622   11.423   2.2976   11.709   3.6370   11.234   2.9639   34.155   5.3243   33.475   4.4270 0.6807594 6.924318 
1 1 1    3   21   13 o  237.979   2.8456  566.673   13.420  574.219   20.471  560.987   17.770  239.332   4.2768  236.626   3.7549 2.706421 5.691263 
1 1 1    3   21   14 o  146.975   2.5002  216.240   7.3374  199.694   10.233  233.750   10.527  141.186   3.6239  152.764   3.4454 -11.57855 5.000358 
1 1 1    3   21   15 o   43.081   2.8940   18.457   2.4796   17.316   3.3014   19.934   3.7557   41.569   3.9710   44.593   4.2110 -3.024876 5.788066 
1 1 1    3   21   16 o  226.078   2.9710  512.344   13.428  493.422   18.906  531.607   19.076  221.858   4.2608  230.298   4.1416 -8.440308 5.941994 
1 1 1    3   21   17 o  155.642   2.8239  241.043   8.5796  235.042   10.933  250.660   13.842  153.174   3.5688  158.110   4.3773 -4.935898 5.647779 
1 1 1    3   21   18 o  114.711   2.7495  132.375   6.0986  133.837   7.7200  129.949   9.9465  115.590   3.3394  113.831   4.3690 1.759621 5.499061 
1 1 1    3   21   19 o  100.229   2.7483  100.485   5.2778   99.949   6.5719  101.457   8.8574   99.888   3.2896  100.570   4.4036 -0.6816864 5.496668 
1 1 1    3   21   20 o   94.371   2.7255   88.930   4.9332   88.054   6.1440   90.520   8.2760   93.752   3.2767   94.990   4.3563 -1.238274 5.451051 
1 1 1    3   21   21 o   80.576   2.9637   66.193   4.5401   68.775   5.6694   61.578   7.5804   82.844   3.4217   78.308   4.8401 4.536102 5.927420 
1 1 1    3   21   22 o  126.590   2.8781  162.790   7.0123  168.739   8.8825  152.949   11.424  129.757   3.4227  123.424   4.6280 6.332466 5.756188 
1 1 1    3   21   23 o  154.971   2.9177  243.148   8.7766  250.086   11.230  232.258   14.069  157.913   3.5557  152.029   4.6270 5.884354 5.835391 
1 1 1    3   21   24 o   58.296   2.9143   33.308   3.2558   31.407   4.0110   36.978   5.5743   55.949   3.5846   60.643   4.5960 -4.694405 5.828597 
1 1 1    3   21   25 o   94.032   2.7876   88.966   5.2315   94.878   7.3621   82.935   7.4355   97.210   3.7867   90.855   4.0920 6.354927 5.575242 
1 1 1    3   21   26 o   85.614   2.5646   73.675   4.3143   73.900   5.6067   73.348   6.7551   85.810   3.2669   85.418   3.9541 0.3923721 5.129114 
1 1 1    3   21   27 o   72.366   2.6712   52.768   3.8206   51.975   5.8460   53.359   5.0477   71.859   4.0677   72.874   3.4633 -1.015671 5.342333 
1 1 1    3   21   28 o   84.763   2.9286   72.527   4.9503   73.939   6.7867   70.923   7.2364   85.674   3.9608   83.852   4.3150 1.822174 5.857231 
1 1 1    3   21   29 o   30.709   3.7590   9.3263   2.2043   13.383   3.4955   6.6483   2.8402   36.350   4.8082   25.068   5.7794 11.28224 7.517957 
1 1 1    3   21   30 o   85.362   3.0655   73.525   4.7668   74.155   8.8017   73.263   5.6704   85.419   5.1521   85.305   3.3236 0.1145554 6.131098 
1 1 1    3   21   31 o   89.701   2.5612   80.774   4.5291   83.828   7.0823   78.661   5.8911   91.064   3.8886   88.338   3.3344 2.725502 5.122480 
1 1 1    3   21   32 f   78.483   2.5386   61.950   3.9334   60.703   5.1419   63.709   6.1071   77.591   3.3135   79.375   3.8470 -1.784134 5.077244 
1 1 1    3   21   33 o  104.756   2.6699  109.860   5.4510  116.425   8.8643  105.868   6.9124  107.118   4.1376  102.394   3.3754 4.724510 5.339767 
1 1 1    3   21   34 o   61.053   2.9990   37.304   3.5045   39.897   5.9673   35.939   4.3299   62.516   4.7726   59.591   3.6330 2.925781 5.998074 
1 1 1    3   21   35 o   55.888   3.3805   31.868   3.7364   32.737   5.7592   31.236   4.9100   56.454   5.1008   55.323   4.4376 1.130840 6.760956 
1 1 1    3   21   36 o   85.298   2.8547   74.628   4.6544   72.765   7.7683   75.671   5.8135   84.207   4.6126   86.389   3.3647 -2.182259 5.709419 
1 1 1    3   21   37 o   55.161   3.0645   30.641   3.2216   33.177   5.5478   29.350   3.9572   56.655   4.8961   53.667   3.6868 2.987988 6.129007 
1 1 1    3   21   38 o   51.838   3.2855   27.424   3.1748   28.686   5.6635   26.846   3.8338   52.405   5.4035   51.270   3.7388 1.135078 6.570913 
1 1 1    3   21   39 o   18.804   4.8312   3.3268   2.1887   2.9364   4.2238   3.4701   2.5591   19.297   7.5490   18.311   6.0310 0.9858036 9.662303 
1 1 1    3   21   40 o   35.851   6.7649   13.859   4.6307   22.091   8.6714   10.575   5.4771   41.897   10.387   29.804   8.6698 12.09321 13.52975 
1 1 1    3   21   41 o   32.402   5.0651   11.908   3.3354   17.075   4.8748   7.3591   4.5734   39.652   6.1470   25.152   8.0520 14.49960 10.13016 
1 1 1    3   21   42 o   51.096   4.0634   28.322   4.1424   29.526   5.7599   27.031   5.9616   52.389   5.4973   49.803   5.9853 2.586216 8.126722 
1 1 1    3   21   43 o   44.345   4.3937   21.740   3.8793   19.584   5.4848   23.898   5.4876   41.914   6.5429   46.775   5.8659 -4.861099 8.787344 
1 1 1    3   21   44 o   31.168   6.0828   11.833   3.9082   16.086   6.2028   9.0329   5.0328   35.533   8.7700   26.803   8.4313 8.730066 12.16556 
1 1 1    3   21   45 f   20.224   5.6977   3.8871   3.3913   5.4343   5.4640   2.9176   4.3251   21.993   8.5897   18.455   7.4883 3.537687 11.39549 
1 1 1    3   21   46 f   24.872   5.4327   7.6197   3.2408   11.310   4.5340   3.7649   4.6342   30.159   7.5315   19.585   7.8315 10.57389 10.86531 
1 1 1    3   21   47 o   19.111   5.0373   3.0017   3.0294  -2.0092   4.3398   7.7641   4.2308   13.858   6.4504   24.364   7.7389 -10.50598 10.07460 
1 1 1    3   21   48 o   23.066   4.6656   5.1143   3.2441  -4.6402   4.7654   13.539   4.4287   13.033   6.2653   33.099   6.9150 -20.06581 9.331238 
1 1 1    3   21   49 o   18.875   5.4439   4.0234   3.3011   2.5758   4.8309   5.2914   4.5214   17.549   7.5663   20.201   7.8293 -2.651960 10.88789 
1 1 1    3   21   50 o   23.694   5.7589   8.0680   3.3785   5.9449   4.6690   10.401   4.8947   20.804   7.9800   26.584   8.3053 -5.780247 11.51776 
1 1 1    3   22    0 o  462.453   5.9890  2148.90   78.278  2148.90   78.278  2148.90   78.278  462.453   8.4697  462.453   8.4697 -0.000000 0.000000 
1 1 1    3   22    1 o  253.371   3.8737  644.055   19.628  650.725   27.712  637.339   27.806  254.693   5.4402  252.049   5.5160 2.644318 7.747423 
1 1 1    3   22    2 o  153.574   3.1480  236.320   9.6644  246.621   13.761  226.293   13.576  156.881   4.3858  150.268   4.5173 6.613907 6.296079 
1 1 1    3   22    3 o  190.285   4.7914  362.970   18.235  362.970   18.235  ?   ?   190.285   4.7914  ?   ?       ?      ? 
1 1 1    3   22    4 o  275.238   4.7682  771.644   22.610  782.061   26.139  740.681   45.063  279.325   4.6789  271.151   8.3096 8.174408 9.536361 
1 1 1    3   22    5 o  216.657   4.1270  473.511   15.472  475.902   17.884  466.398   30.849  217.952   4.1028  215.362   7.1620 2.590012 8.253957 
1 1 1    3   22    6 o  125.175   2.7105  156.422   6.6521  154.353   8.5699  159.558   10.551  124.157   3.4512  126.194   4.1805 -2.036751 5.421069 
1 1 1    3   22    7 o  431.823   5.1244  1871.74   43.393  1854.71   55.987  1897.36   68.671  429.617   6.5159  434.029   7.9109 -4.412231 10.24885 
1 1 1    3   22    8 o  246.260   4.3574  604.495   18.526  599.928   21.324  618.553   37.412  244.656   4.3579  247.863   7.5469 -3.206787 8.714712 
1 1 1    3   22    9 o  168.417   2.6201  284.080   8.8246  278.734   12.392  289.580   12.569  166.809   3.7146  170.025   3.6963 -3.215759 5.240295 
1 1 1    3   22   10 o  284.160   3.3891  810.707   19.236  855.414   27.153  765.657   27.256  292.059   4.6485  276.262   4.9331 15.79657 6.778191 
1 1 1    3   22   11 o  139.007   2.7916  193.347   7.6444  195.331   11.915  191.959   9.9657  139.587   4.2680  138.427   3.5996 1.160416 5.583296 
1 1 1    3   22   12 o   55.913   2.7961   31.290   3.1022   31.023   4.1284   31.638   4.7018   55.645   3.7096   56.180   4.1846 -0.5343590 5.592119 
1 1 1    3   22   13 o   61.886   2.6840   38.321   3.3018   37.905   4.4201   38.845   4.9663   61.513   3.5928   62.258   3.9885 -0.7452049 5.368069 
1 1 1    3   22   14 o  202.096   2.8318  409.218   11.445  403.326   16.027  415.349   16.348  200.613   3.9944  203.579   4.0152 -2.965790 5.663692 
1 1 1    3   22   15 o  103.377   2.8464  109.846   5.6183  117.494   7.1167   97.196   9.1532  108.314   3.2852   98.441   4.6491 9.873039 5.692714 
1 1 1    3   22   16 o  119.493   3.4515  141.910   7.0879  140.615   8.1367  145.982   14.432  118.479   3.4338  120.506   5.9882 -2.027649 6.902925 
1 1 1    3   22   17 o   80.168   2.9642   65.633   4.4582   68.057   5.4884   60.931   7.6437   82.425   3.3293   77.912   4.9053 4.513641 5.928479 
1 1 1    3   22   18 o  178.789   3.0275  321.211   10.549  323.324   13.506  317.905   16.893  179.605   3.7599  177.972   4.7461 1.633057 6.054910 
1 1 1    3   22   19 o  125.287   2.8008  157.942   6.7910  159.613   8.6066  155.185   11.054  126.212   3.4096  124.362   4.4445 1.850212 5.601653 
1 1 1    3   22   20 o  139.497   2.7843  194.819   7.5595  193.766   9.6272  196.514   12.208  139.050   3.4618  139.944   4.3618 -0.8940735 5.568632 
1 1 1    3   22   21 o   69.742   2.8966   48.820   3.8142   48.865   4.6795   48.730   6.5837   69.827   3.3507   69.656   4.7259 0.1719131 5.793223 
1 1 1    3   22   22 o  214.014   2.8748  459.814   12.305  459.177   17.384  460.453   17.419  213.865   4.0642  214.162   4.0669 -0.2964783 5.749564 
1 1 1    3   22   23 o  193.259   2.7396  375.066   10.586  384.077   14.930  365.957   15.011  195.605   3.8164  190.913   3.9314 4.692245 5.479109 
1 1 1    3   22   24 o   86.832   2.8535   75.776   4.9493   80.579   7.0328   71.063   6.9664   89.569   3.9259   84.094   4.1420 5.475273 5.706933 
1 1 1    3   22   25 o  155.907   3.0262  244.565   9.4353  249.626   13.418  239.615   13.270  157.507   4.2596  154.307   4.2998 3.199631 6.052498 
1 1 1    3   22   26 o   19.761   4.2163   3.7336   1.9127   5.9049   2.7960   1.8239   2.6223   23.673   5.9159   15.850   6.0092 7.823806 8.432566 
1 1 1    3   22   27 o   94.828   3.0552   89.956   5.2785   92.530   9.7948   88.902   6.2663   95.611   5.1222   94.046   3.3315 1.565109 6.110334 
1 1 1    3   22   28 o   91.606   3.0842   84.705   5.1403   85.015   9.5011   84.576   6.1121   91.526   5.1904   91.685   3.3332 -0.1587219 6.168468 
1 1 1    3   22   29 o   82.024   2.6172   66.950   4.2458   73.668   6.6203   62.256   5.5337   85.441   3.8742   78.607   3.5199 6.834412 5.234406 
1 1 1    3   22   30 o   51.927   2.5808   27.224   2.6773   27.313   3.7039   27.126   3.8743   52.028   3.5595   51.825   3.7379 0.2025146 5.161560 
1 1 1    3   22   31 o   81.440   2.6259   67.161   4.2042   66.109   6.5500   67.898   5.4825   80.817   4.0524   82.062   3.3405 -1.244278 5.251726 
1 1 1    3   22   32 o   76.010   2.9744   58.460   4.4978   60.373   6.7601   56.940   6.0249   77.074   4.3855   74.947   4.0195 2.126961 5.948808 
1 1 1    3   22   33 o   64.534   2.5973   41.770   3.3223   39.479   4.3683   44.913   5.1168   62.491   3.4952   66.577   3.8428 -4.086506 5.194533 
1 1 1    3   22   34 f  113.514   2.6447  130.436   5.8838  129.557   7.5896  131.761   9.3149  113.189   3.3526  113.838   4.0913 -0.6492538 5.289494 
1 1 1    3   22   35 o   89.014   2.7723   80.448   4.7377   81.661   7.9141   79.770   5.9145   89.309   4.4307   88.718   3.3333 0.5913467 5.544601 
1 1 1    3   22   36 o   53.919   3.2353   30.060   3.2603   29.404   5.6928   30.380   3.9771   53.208   5.3496   54.631   3.6400 -1.423729 6.470539 
1 1 1    3   22   37 o   25.372   4.7765   7.3045   2.3744   5.9990   4.3414   7.8616   2.8362   23.709   7.8552   27.035   5.4366 -3.326057 9.553074 
1 1 1    3   22   38 o   75.577   3.7795   59.720   5.5463   59.205   7.0445   60.559   8.9960   75.568   4.6610   75.586   5.9508 -0.1862335E-01 7.558930 
1 1 1    3   22   39 o   20.889   5.6007   4.2021   2.6587  -0.0001   7.7446   4.7635   2.8308   20.926   9.2774   20.852   6.2769 0.7343483E-01 11.20133 
1 1 1    3   22   40 o   35.593   4.8750   14.410   3.3707   11.120   4.8139   17.575   4.7211   30.765   7.8076   40.422   5.8398 -9.657082 9.750022 
1 1 1    3   22   41 o   29.698   5.5805   10.454   3.3665   10.422   4.6182   10.490   4.9179   29.740   7.7042   29.656   8.0754 0.8411217E-01 11.16096 
1 1 1    3   22   42 o   20.947   5.4376   4.2462   3.0865   2.0112   4.1902   6.8973   4.5636   17.709   7.3081   24.186   8.0537 -6.477190 10.87523 
1 1 1    3   22   43 o   34.010   5.8484   14.176   3.9220   15.389   5.9447   13.242   5.2189   35.112   8.5362   32.907   7.9969 2.204758 11.69689 
1 1 1    3   22   44 o   21.064   5.4847   4.4448   3.2072   7.7580   4.7134   1.5881   4.3767   24.921   8.1848   17.207   7.3032 7.713902 10.96941 
1 1 1    3   22   45 o   49.578   4.8113   29.118   4.5193   23.252   6.5516   34.443   6.2422   43.462   7.8222   55.694   5.6040 -12.23256 9.622504 
1 1 1    3   22   46 o   33.913   5.5821   14.724   3.7186   14.374   5.2878   15.067   5.2306   33.376   8.0112   34.449   7.7757 -1.073288 11.16425 
1 1 1    3   22   47 o   21.528   5.6344   5.6816   3.3015   8.0451   4.8176   3.5886   4.5334   24.285   8.2748   18.770   7.6493 5.514139 11.26873 
1 1 1    3   22   48 o   32.076   5.6231   14.106   3.6606   17.624   5.2634   10.810   5.0945   36.802   7.4112   27.349   8.4589 9.453062 11.24628 
1 1 1    3   22   49 o   15.721   5.1516  -1.3230   3.3787   3.1308   6.4277  -3.0234   3.9717   19.082   8.4571   12.360   5.8851 6.722195 10.30328 
1 1 1    3   23    0 o  152.985   4.4576  235.777   19.218  235.777   19.218  235.777   19.218  152.985   6.3041  152.985   6.3041 -0.000000 0.000000 
1 1 1    3   23    1 o  442.166   7.0358  1966.19   58.819  1942.36   72.064  2013.74  101.804  438.989   8.2079  445.343   11.430 -6.354462 14.07165 
1 1 1    3   23    2 o   74.163   4.2462   55.231   6.2955   55.436   9.0461   55.039   8.7668   74.292   6.0882   74.035   5.9207 0.2578201 8.492411 
1 1 1    3   23    3 o  428.909   6.5174  1858.00   48.467  1857.61   56.026  1859.15   96.615  429.905   6.5161  427.913   11.289 1.991394 13.03473 
1 1 1    3   23    4 o  173.256   2.9511  300.272   9.9968  303.400   15.949  298.248   12.830  173.960   4.5841  172.553   3.7177 1.407318 5.902104 
1 1 1    3   23    5 f  183.723   2.5268  338.117   9.1851  337.848   14.054  338.318   12.136  183.637   3.8265  183.808   3.3012 -0.1710510 5.053701 
1 1 1    3   23    6 o  143.400   2.3683  206.071   6.7101  205.042   10.310  206.827   8.8382  143.073   3.6031  143.727   3.0747 -0.6543121 4.736626 
1 1 1    3   23    7 o  202.307   2.8149  410.096   11.389  405.486   16.001  414.828   16.213  201.155   3.9772  203.458   3.9844 -2.303329 5.629704 
1 1 1    3   23    8 o  120.553   2.4660  145.471   5.9437  141.024   8.2834  150.192   8.5335  118.655   3.4906  122.451   3.4844 -3.796463 4.932057 
1 1 1    3   23    9 o  117.143   2.4527  137.737   5.7344  144.893   8.0084  130.208   8.2148  120.280   3.3291  114.007   3.6028 6.272820 4.905352 
1 1 1    3   23   10 o  120.447   2.7203  146.307   6.4596  139.397   9.8816  151.463   8.5359  117.925   4.1898  122.969   3.4708 -5.044167 5.440639 
1 1 1    3   23   11 o   75.268   2.6314   56.797   3.9559   57.579   5.4772   55.944   5.7197   75.814   3.6123   74.722   3.8273 1.091942 5.262784 
1 1 1    3   23   12 o  168.012   2.6012  282.564   8.7334  266.715   12.178  299.347   12.532  163.160   3.7319  172.863   3.6247 -9.702469 5.202461 
1 1 1    3   23   13 o  165.519   2.6735  274.770   8.8418  285.309   12.412  263.912   12.598  168.753   3.6776  162.285   3.8816 6.468552 5.347052 
1 1 1    3   23   14 o  225.921   3.3155  507.438   14.727  536.430   23.327  488.224   18.991  231.182   5.0452  220.661   4.3032 10.52118 6.631092 
1 1 1    3   23   15 o  219.801   2.9347  484.393   12.900  494.359   18.306  474.564   18.181  222.051   4.1221  217.552   4.1784 4.498795 5.869467 
1 1 1    3   23   16 o  145.382   2.5128  211.726   7.3051  207.619   10.230  216.000   10.435  143.944   3.5534  146.820   3.5538 -2.876526 5.025532 
1 1 1    3   23   17 o  151.661   2.5894  230.552   7.8516  222.907   11.074  238.279   11.134  149.128   3.7130  154.194   3.6103 -5.066269 5.178868 
1 1 1    3   23   18 o  133.411   2.4411  178.355   6.5130  175.077   9.1797  181.677   9.2421  132.176   3.4725  134.647   3.4320 -2.471481 4.882289 
1 1 1    3   23   19 o  139.160   2.7080  192.339   7.4221  184.219   9.6011  204.399   11.700  135.572   3.5410  142.749   4.0982 -7.177078 5.416087 
1 1 1    3   23   20 o   65.526   3.0166   43.047   3.9509   41.407   5.4775   44.824   5.7041   64.227   4.2642   66.825   4.2679 -2.597443 6.033108 
1 1 1    3   23   21 o   51.691   2.8915   26.865   2.9794   26.370   4.3726   27.295   4.0706   51.236   4.2672   52.146   3.9031 -0.9104233 5.782985 
1 1 1    3   23   22 o   85.770   2.9680   73.964   5.0875   75.880   7.1220   71.967   7.2700   86.915   4.0971   84.626   4.2954 2.289063 5.936009 
1 1 1    3   23   23 o  107.412   2.8616  115.906   6.1460  119.506   8.7498  112.400   8.6347  109.063   4.0114  105.762   4.0821 3.300728 5.723189 
1 1 1    3   23   24 o   91.994   2.8514   85.069   5.2428   80.838   7.3308   89.498   7.5011   89.646   4.0888   94.341   3.9755 -4.695129 5.702857 
1 1 1    3   23   25 o   31.164   4.3217   10.172   2.5887   10.027   3.5063   10.345   3.8381   30.959   5.8756   31.370   6.3394 -0.4109020 8.643492 
1 1 1    3   23   26 o   96.325   3.1171   93.755   5.4671   93.338   10.073   93.928   6.5092   95.992   5.2468   96.659   3.3671 -0.6672745 6.234295 
1 1 1    3   23   27 o   44.778   4.9710   20.697   3.6850   21.324   7.5311   20.499   4.2254   44.554   8.7639   45.003   4.6946 -0.4491920 9.942070 
1 1 1    3   23   28 o  120.724   2.3814  146.768   5.7457  139.625   8.0897  154.040   8.1621  117.743   3.4353  123.705   3.2990 -5.962715 4.762881 
1 1 1    3   23   29 o   65.379   2.3613   43.020   3.0828   39.768   4.2799   46.527   4.4443   62.804   3.4074   67.954   3.2701 -5.150013 4.722654 
1 1 1    3   23   30 o   34.831   3.0563   12.337   2.1017   9.9259   2.9226   14.918   3.0245   31.255   4.6754   38.406   3.9375 -7.150454 6.112553 
1 1 1    3   23   31 o   64.147   2.4865   41.686   3.1808   44.697   4.4591   38.566   4.5386   66.542   3.3506   61.751   3.6749 4.790230 4.973033 
1 1 1    3   23   32 o   72.642   2.8367   53.850   3.9773   52.228   6.4870   54.826   5.0346   71.620   4.5288   73.664   3.4173 -2.044205 5.673429 
1 1 1    3   23   33 o   10.268   3.3485  -1.2238   1.4150  -0.9174   1.6392  -2.1195   2.8032   9.1421   4.1484   11.394   5.2575 -2.252331 6.697054 
1 1 1    3   23   34 o   37.190   2.9727   14.041   2.2043   13.095   2.9791   15.187   3.2770   35.821   4.1583   38.558   4.2494 -2.737324 5.945487 
1 1 1    3   23   35 o   72.340   2.4328   53.139   3.5195   53.413   4.9534   52.861   5.0016   72.536   3.4145   72.143   3.4664 0.3923798 4.865664 
1 1 1    3   23   36 o   67.703   2.8850   45.134   3.7513   53.328   6.4516   40.948   4.6110   72.008   4.4797   63.398   3.6365 8.609852 5.769928 
1 1 1    3   23   37 o   48.813   4.4705   24.944   4.3022   22.714   5.5491   28.304   6.8117   46.285   5.9945   51.341   6.6338 -5.056007 8.940960 
1 1 1    3   23   38 o   26.101   5.0850   7.2372   2.6125   9.3814   4.5867   6.2075   3.1784   28.580   7.8061   23.623   6.5185 4.956905 10.16991 
1 1 1    3   23   39 o   39.411   5.7054   14.847   3.0717   23.055   8.8721   13.730   3.2742   42.552   10.480   36.270   4.5136 6.282623 11.41083 
1 1 1    3   23   40 o   21.968   5.0254   5.1662   2.3719   6.0228   4.3244   4.7975   2.8367   23.159   7.8398   20.777   6.2893 2.382296 10.05080 
1 1 1    3   23   41 o   49.757   4.7454   27.226   4.6651   33.766   7.0808   22.210   6.2013   55.175   6.4167   44.340   6.9929 10.83453 9.490792 
1 1 1    3   23   42 o   28.437   6.0914   9.8402   3.7786   12.455   5.7248   7.8217   5.0299   31.476   8.7712   25.397   8.4551 6.078903 12.18288 
1 1 1    3   23   43 o   23.948   5.3072   5.9937   3.3479   12.090   4.8288   0.3506   4.6458   31.379   7.7338   16.517   7.2700 14.86149 10.61436 
1 1 1    3   23   44 o   19.412   5.4643   3.3959   3.2940   1.1330   4.7649   5.4672   4.5587   17.176   7.4612   21.649   7.9852 -4.473232 10.92853 
1 1 1    3   23   45 o   52.211   5.5225   36.718   4.8896   48.790   6.3984   19.772   7.5808   67.074   4.7696   37.348   9.9621 29.72573 11.04506 
1 1 1    3   23   46 f   27.213   6.5201   10.862   4.2413   11.581   5.9575   10.123   6.0396   28.146   9.2018   26.279   9.2399 1.866539 13.04028 
1 1 1    3   23   47 o   18.366   5.3716   3.1804   3.1985   3.2369   4.8689   3.1375   4.2423   18.656   7.7991   18.076   7.3884 0.5803680 10.74317 
1 1 1    3   23   48 o   24.533   5.9586   8.6223   3.8478   4.3488   5.4659   12.821   5.4176   19.519   8.2168   29.546   8.6315 -10.02711 11.91713 
1 1 1    3   23   49 f   21.593   5.9068   6.8017   3.6616   5.7210   5.9857   7.4479   4.6288   20.550   8.6222   22.636   8.0757 -2.085350 11.81355 
1 1 1    3   24    0 o  412.574   7.7446  1719.55   90.233  1719.55   90.233  1719.55   90.233  412.574   10.952  412.574   10.952 -0.000000 0.000000 
1 1 1    3   24    1 o   57.632   4.4350   38.340   4.2590   23.795   7.7781   44.569   5.0898   48.569   8.0072   66.694   3.8158 -18.12477 8.869945 
1 1 1    3   24    2 o  127.812   3.5548  167.707   7.8601  156.326   15.454  171.679   9.1291  124.705   6.1960  130.918   3.4866 -6.213234 7.109653 
1 1 1    3   24    3 o   92.549   3.4845   86.422   5.6269   84.942   11.074   86.937   6.5331   91.936   6.0226   93.162   3.5064 -1.225601 6.968976 
1 1 1    3   24    4 o  264.484   3.4535  701.595   17.225  702.446   29.826  701.169   21.099  264.460   5.6391  264.507   3.9883 -0.4711914E-01 6.906953 
1 1 1    3   24    5 o  318.791   3.8525  1010.80   23.248  1050.10   40.304  991.202   28.460  323.190   6.2353  314.391   4.5262 8.799042 7.704942 
1 1 1    3   24    6 o  211.497   3.0314  446.037   12.105  455.684   21.017  441.249   14.807  213.113   4.9310  209.880   3.5274 3.232346 6.062840 
1 1 1    3   24    7 o  407.053   4.6611  1654.27   35.899  1705.15   62.170  1628.81   43.970  411.338   7.5570  402.769   5.4585 8.569061 9.322195 
1 1 1    3   24    8 o  226.429   3.1306  511.769   13.404  521.095   23.182  507.085   16.428  227.876   5.0865  224.983   3.6509 2.893692 6.261119 
1 1 1    3   24    9 o  147.261   3.1544  217.246   9.2859  211.082   12.889  223.899   13.390  145.093   4.4415  149.430   4.4804 -4.336502 6.308798 
1 1 1    3   24   10 o  115.841   2.6065  134.685   5.6947  133.708   9.8390  135.178   6.9832  115.489   4.2597  116.194   3.0050 -0.7052765 5.212979 
1 1 1    3   24   11 o  382.136   4.5457  1482.87   32.611  1427.16   56.373  1510.88   39.979  376.295   7.4905  387.977   5.1523 -11.68176 9.091412 
1 1 1    3   24   12 f  108.424   2.6693  118.871   5.4602  114.543   9.3542  121.108   6.7246  106.874   4.3763  109.973   3.0574 -3.099693 5.338511 
1 1 1    3   24   13 o   49.718   3.1308   23.922   2.9483   27.478   5.2124   22.250   3.5751   52.319   4.9814   47.117   3.7939 5.201790 6.261630 
1 1 1    3   24   14 o   81.492   2.6897   66.089   4.1944   68.187   7.0953   64.962   5.2003   82.453   4.3026   80.532   3.2288 1.921539 5.379365 
1 1 1    3   24   15 o  125.870   2.7336  157.454   6.7420  165.525   10.783  152.273   8.6392  128.468   4.1966  123.273   3.5041 5.195137 5.467160 
1 1 1    3   24   16 o   78.550   2.8441   62.716   4.3728   57.300   6.7550   66.622   5.7370   75.565   4.4697   81.534   3.5181 -5.968872 5.688172 
1 1 1    3   24   17 o  146.238   2.8139  214.344   8.0996  215.163   12.639  213.774   10.551  146.438   4.3156  146.038   3.6123 0.3998718 5.627875 
1 1 1    3   24   18 o  173.376   3.0081  302.214   10.223  298.721   16.098  304.576   13.235  172.473   4.6667  174.279   3.7970 -1.805145 6.016247 
1 1 1    3   24   19 o  111.689   2.6987  125.509   5.9265  123.212   9.2264  127.123   7.7327  110.781   4.1642  112.597   3.4338 -1.816116 5.397369 
1 1 1    3   24   20 o   95.738   2.8966   91.959   5.5430   89.333   7.6779   94.816   8.0105   94.315   4.0704   97.161   4.1223 -2.846062 5.793199 
1 1 1    3   24   21 o  242.777   3.7985  594.038   18.443  601.366   26.122  586.755   26.042  244.278   5.3469  241.275   5.3968 3.003403 7.596977 
1 1 1    3   24   22 o   71.099   2.8470   50.731   4.0404   46.430   5.6090   55.369   5.8250   67.963   4.1265   74.235   3.9234 -6.272484 5.693919 
1 1 1    3   24   23 o  138.967   3.5376  193.385   9.4240  200.180   15.882  189.691   11.708  140.664   5.6455  137.270   4.2645 3.393127 7.075129 
1 1 1    3   24   24 o   43.281   3.2878   18.910   2.8437   19.219   3.9617   18.582   4.0842   43.655   4.5375   42.908   4.7592 0.7474442 6.575652 
1 1 1    3   24   25 o  101.704   2.4021  103.997   4.8845  100.315   6.8598  107.784   6.9565   99.873   3.4343  103.536   3.3595 -3.663635 4.804208 
1 1 1    3   24   26 o   57.582   2.6766   33.750   3.0506   30.251   4.4908   36.748   4.1568   54.744   4.1016   60.421   3.4399 -5.676125 5.353139 
1 1 1    3   24   27 o   23.325   3.8426   5.5565   1.7610   4.1698   2.3056   7.4985   2.7283   19.940   5.5696   26.710   5.2956 -6.770470 7.685244 
1 1 1    3   24   28 o   74.907   2.3755   56.643   3.5531   59.676   4.9915   53.529   5.0589   76.963   3.2428   72.852   3.4721 4.111153 4.750913 
1 1 1    3   24   29 o   17.311   4.0379   2.8725   1.5824   2.6095   1.9992   3.3137   2.5894   16.278   5.3305   18.344   6.0665 -2.066084 8.075733 
1 1 1    3   24   30 o   43.961   2.7297   19.529   2.3958   18.953   3.2740   20.193   3.5151   43.276   3.7827   44.647   3.9366 -1.370708 5.459403 
1 1 1    3   24   31 o   86.602   2.7600   75.448   4.6287   78.246   7.6171   73.809   5.8283   87.729   4.3413   85.475   3.4094 2.254753 5.519997 
1 1 1    3   24   32 o   15.189   3.9417   1.6717   1.5697   0.8268   2.0089   2.9960   2.5151   12.787   5.1383   17.590   5.9789 -4.803617 7.883485 
1 1 1    3   24   33 o   41.435   3.7588   18.067   2.8169   18.567   3.3672   16.901   5.1419   42.705   3.9423   40.165   6.4010 2.540871 7.517630 
1 1 1    3   24   34 f   67.514   2.4558   46.310   3.2985   40.329   4.6015   52.631   4.7306   62.973   3.6536   72.055   3.2826 -9.082367 4.911651 
1 1 1    3   24   35 o   36.009   3.1971   13.480   2.2737   15.503   3.1688   11.333   3.2642   38.919   4.0710   33.100   4.9308 5.819458 6.394240 
1 1 1    3   24   36 o   14.518   3.9889   1.2362   1.6253   0.5036   2.0312   2.5403   2.7099   12.219   5.0682   16.817   6.1612 -4.598280 7.977893 
1 1 1    3   24   37 o   61.474   4.1012   39.218   4.9166   36.634   6.2145   43.541   8.0387   59.124   5.2555   63.823   6.2976 -4.699829 8.202435 
1 1 1    3   24   38 o   22.048   6.0083   2.1801   2.5096   10.692   7.7909   1.1946   2.6509   29.605   10.486   14.491   5.8696 15.11361 12.01668 
1 1 1    3   24   39 o   28.665   4.9474   9.3919   2.6019   9.3504   4.9576   9.4077   3.0568   28.011   8.2807   29.320   5.4165 -1.308716 9.894849 
1 1 1    3   24   40 o   23.597   5.2559   6.5219   2.6040   5.2539   5.3915   6.9077   2.9739   22.495   8.5907   24.700   6.0580 -2.204817 10.51185 
1 1 1    3   24   41 o   42.394   3.8397   18.798   3.1716   22.088   5.2404   16.897   3.9841   44.996   5.8231   39.791   5.0064 5.205891 7.679347 
1 1 1    3   24   42 o   29.035   6.2173   10.938   3.9821   12.370   5.3278   9.1260   5.9942   31.393   8.3414   26.676   9.2216 4.717110 12.43454 
1 1 1    3   24   43 o   20.164   5.1235   2.8394   3.4200   8.9137   4.4671  -5.7638   5.3163   26.660   7.8537   13.668   6.5820 12.99267 10.24708 
1 1 1    3   24   44 o   54.435   5.0305   35.596   5.1688   31.890   8.4481   37.814   6.5345   50.544   8.3572   58.326   5.6018 -7.781937 10.06091 
1 1 1    3   24   45 o   17.815   5.3417   2.3290   3.3063   2.1060   4.7833   2.5330   4.5753   17.712   7.5798   17.917   7.5288 -0.2045650 10.68344 
1 1 1    3   24   46 o   23.128   5.9688   7.1388   3.6151   7.9781   5.0848   6.2810   5.1406   24.168   8.4800   22.088   8.4020 2.080204 11.93753 
1 1 1    3   24   47 o   17.185   5.2729   1.5146   3.5794  -2.2108   5.2430   4.7668   4.8987   14.654   6.8921   19.716   7.9820 -5.062111 10.54576 
1 1 1    3   24   48 o   15.946   5.0578   0.6611   3.3703  -0.2340   4.8403   1.5036   4.6956   15.370   7.0161   16.521   7.2870 -1.150711 10.11562 
1 1 1    3   25    0 o   53.868   3.8852   29.971   5.8085   29.971   5.8085   29.971   5.8085   53.868   5.4945   53.868   5.4945 -0.000000 0.000000 
1 1 1    3   25    1 o  307.634   4.0109  951.192   24.168  947.117   38.213  953.910   31.202  306.948   6.2247  308.320   5.0599 -1.372101 8.021791 
1 1 1    3   25    2 o  268.746   3.6233  718.966   19.123  754.929   30.364  695.325   24.618  274.191   5.5371  263.301   4.6749 10.89038 7.246669 
1 1 1    3   25    3 o  164.128   2.9158  268.150   9.3906  279.360   14.925  260.804   12.082  166.915   4.4709  161.341   3.7442 5.573868 5.831585 
1 1 1    3   25    4 o  127.070   2.7976  162.555   6.9599  158.064   10.952  165.597   9.0141  125.562   4.3611  128.578   3.5053 -3.015762 5.595252 
1 1 1    3   25    5 o  335.688   4.1301  1149.90   25.917  1080.77   44.887  1184.47   31.743  327.711   6.8485  343.665   4.6183 -15.95392 8.260176 
1 1 1    3   25    6 o  193.331   2.8887  367.562   10.552  395.923   18.516  353.921   12.841  198.684   4.6597  187.978   3.4157 10.70590 5.777483 
1 1 1    3   25    7 o  133.735   2.3437  178.932   6.2116  180.534   9.4631  177.719   8.2338  134.247   3.5245  133.223   3.0902 1.024323 4.687387 
1 1 1    3   25    8 o  104.103   2.7963  108.106   5.7572  111.933   8.8942  105.345   7.5530  105.666   4.2086  102.539   3.6830 3.126366 5.592589 
1 1 1    3   25    9 o  162.793   2.7883  266.950   8.5704  261.565   14.725  269.708   10.540  161.483   4.5593  164.104   3.2112 -2.620590 5.576648 
1 1 1    3   25   10 o   49.267   3.3649   24.155   3.2385   25.276   5.2204   23.454   4.1291   50.172   5.2025   48.362   4.2690 1.810108 6.729789 
1 1 1    3   25   11 o  188.512   2.9386  358.520   10.459  349.647   17.946  363.084   12.871  186.648   4.8075  190.376   3.3805 -3.727890 5.877108 
1 1 1    3   25   12 o   48.228   3.5420   23.989   3.2006   21.453   5.4402   25.332   3.9581   46.188   5.8892   50.267   3.9370 -4.079311 7.083996 
1 1 1    3   25   13 o  145.850   2.6795  213.278   7.3670  213.108   12.761  213.363   9.0222  145.748   4.3779  145.952   3.0908 -0.2047577 5.359026 
1 1 1    3   25   14 o  212.739   3.0589  451.764   12.302  461.091   21.298  447.095   15.070  214.268   4.9699  211.211   3.5676 3.056595 6.117841 
1 1 1    3   25   15 o   54.884   3.1900   30.446   3.4521   28.850   5.2686   31.646   4.5698   53.596   4.9151   56.171   4.0677 -2.574871 6.380027 
1 1 1    3   25   16 o  130.766   3.5831  165.086   7.8835  184.452   16.875  159.679   8.9163  135.317   6.2353  126.215   3.5322 9.101646 7.166248 
1 1 1    3   25   17 o  115.166   2.7998  135.326   6.2856  121.800   9.7773  144.854   8.2061  110.128   4.4391  120.204   3.4134 -10.07558 5.599688 
1 1 1    3   25   18 o  106.439   2.4157  113.684   5.1392  115.883   7.1877  111.384   7.3509  107.499   3.3431  105.379   3.4878 2.120544 4.831316 
1 1 1    3   25   19 o   48.853   3.1858   23.881   2.9979   23.580   3.7529   24.413   4.9836   48.463   3.8719   49.243   5.0602 -0.7800369 6.371614 
1 1 1    3   25   20 o   90.474   2.8371   82.290   5.1283   83.789   7.1317   80.685   7.3797   91.339   3.9040   89.609   4.1177 1.729271 5.674215 
1 1 1    3   25   21 o  117.152   2.6987  138.841   6.2165  132.474   9.5976  143.443   8.1593  114.766   4.1814  119.538   3.4129 -4.771576 5.397371 
1 1 1    3   25   22 o  120.143   2.6773  145.939   6.3299  140.415   9.7700  149.936   8.3098  118.109   4.1360  122.177   3.4007 -4.067780 5.354569 
1 1 1    3   25   23 o   45.823   2.8097   21.142   2.5746   21.405   3.6259   20.875   3.6565   46.113   3.9315   45.533   4.0152 0.5804062 5.619442 
1 1 1    3   25   24 o  100.642   2.3739  101.864   4.7735   95.930   6.7020  107.974   6.8006   97.654   3.4315  103.629   3.2812 -5.975182 4.747779 
1 1 1    3   25   25 f   85.268   2.3806   73.215   4.0574   74.833   5.6853   71.536   5.7923   86.240   3.2962   84.297   3.4357 1.943611 4.761153 
1 1 1    3   25   26 o   90.245   2.3930   82.015   4.3190   81.251   6.0720   82.798   6.1445   89.820   3.3801   90.670   3.3884 -0.8498535 4.786050 
1 1 1    3   25   27 o   95.641   2.5928   91.868   4.9180   95.994   7.5223   88.788   6.4996   97.457   3.8593   93.824   3.4637 3.632912 5.185677 
1 1 1    3   25   28 o  137.622   2.4421  191.060   6.7215  189.925   9.4693  192.214   9.5424  137.211   3.4507  138.033   3.4565 -0.8223877 4.884134 
1 1 1    3   25   29 o   79.901   2.4508   64.512   3.9149   65.674   5.4934   63.313   5.5806   80.647   3.4058   79.156   3.5250 1.490211 4.901567 
1 1 1    3   25   30 o   28.809   3.8854   8.6198   2.1367   7.6026   2.7933   10.054   3.3173   26.778   5.4050   30.840   5.5832 -4.062397 7.770853 
1 1 1    3   25   31 o   29.715   4.6613   8.9611   2.6328   12.218   4.4096   7.1571   3.2820   33.676   6.7851   25.754   6.3934 7.922070 9.322684 
1 1 1    3   25   32 o   58.740   3.2488   35.559   3.4759   35.889   4.1515   34.786   6.3567   59.493   3.4890   57.986   5.4813 1.506607 6.497502 
1 1 1    3   25   33 f   37.187   3.2173   13.935   2.3668   11.495   3.1366   17.162   3.6069   33.444   4.6893   40.930   4.4061 -7.485882 6.434560 
1 1 1    3   25   34 o   44.679   2.9538   20.373   2.5982   19.996   3.3760   20.922   4.0692   44.263   3.8136   45.094   4.5118 -0.8313065 5.907647 
1 1 1    3   25   35 o   41.100   3.3241   17.590   2.6832   18.126   3.5149   16.842   4.1537   41.998   4.1845   40.201   5.1661 1.796967 6.648252 
1 1 1    3   25   36 o   30.600   4.0330   9.1341   2.3370   6.4806   2.8729   14.325   4.0182   24.272   5.9549   36.928   5.4406 -12.65658 8.066037 
1 1 1    3   25   37 o   45.290   3.5322   22.718   3.0010   16.749   4.6981   26.833   3.9005   39.532   5.9422   51.049   3.8204 -11.51693 7.064322 
1 1 1    3   25   38 o   43.958   4.6695   21.529   3.3647   21.119   6.7853   21.663   3.8746   42.295   8.3176   45.621   4.2466 -3.325130 9.338971 
1 1 1    3   25   39 o   30.788   5.1722   10.719   2.8567   11.147   5.7550   10.580   3.2907   30.071   8.9292   31.505   5.2225 -1.433861 10.34435 
1 1 1    3   25   40 o   58.376   3.2074   35.399   3.6593   38.526   5.9251   33.470   4.6527   60.157   4.9247   56.594   4.1106 3.562939 6.414799 
1 1 1    3   25   41 o   50.526   3.8125   27.096   3.7595   30.570   6.1448   25.017   4.7529   52.722   5.8276   48.330   4.9172 4.392307 7.624915 
1 1 1    3   25   42 o   51.627   3.6762   28.717   3.7234   30.731   5.9349   27.409   4.7815   52.740   5.6265   50.514   4.7328 2.226227 7.352327 
1 1 1    3   25   43 o   17.815   5.3790   1.5292   3.4407  -0.2084   4.7525   3.4430   4.9877   16.057   7.1840   19.574   8.0078 -3.516697 10.75799 
1 1 1    3   25   44 o   25.677   6.0435   8.5747   3.8728   4.7847   5.4320   12.493   5.5230   20.926   8.4326   30.428   8.6597 -9.501711 12.08709 
1 1 1    3   25   45 o   23.917   7.0243   7.9216   5.1122   7.7676   5.8049   8.4541   10.792   23.599   8.9426   24.235   10.835 -0.6353683 14.04857 
1 1 1    3   25   46 o   28.595   6.2658   12.589   4.3114   16.045   5.6601   7.8114   6.6542   34.035   8.3636   23.155   9.3322 10.88025 12.53151 
1 1 1    3   25   47 o   31.889   6.0705   14.680   3.9580   14.647   5.5938   14.713   5.6010   31.849   8.5858   31.929   8.5842 -0.7980728E-01 12.14101 
1 1 1    3   25   48 o   16.408   5.1832   0.2808   3.8270  -5.8406   5.8922   4.7473   5.0331   13.539   6.6100   19.276   7.9855 -5.736346 10.36633 
1 1 1    3   26    0 o   28.445   7.5984   11.000   5.7044   11.000   5.7044   11.000   5.7044   28.445   10.746   28.445   10.746 -0.000000 0.000000 
1 1 1    3   26    1 o   55.344   3.0365   30.771   3.3527   29.652   4.8605   31.785   4.6308   54.377   4.4692   56.311   4.1118 -1.934124 6.072970 
1 1 1    3   26    2 o  237.242   3.0835  564.471   14.627  551.562   20.712  577.315   20.660  234.527   4.4157  239.956   4.3050 -5.429153 6.167006 
1 1 1    3   26    3 o   37.154   4.2076   13.738   3.1019   14.934   4.7603   12.855   4.0892   38.538   6.1761   35.770   5.7159 2.767826 8.415211 
1 1 1    3   26    4 f  138.667   2.5979  192.996   7.1914  181.007   10.234  204.689   10.107  134.396   3.8076  142.939   3.5354 -8.542786 5.195847 
1 1 1    3   26    5 o  193.441   2.6221  374.335   10.047  379.457   15.355  370.501   13.286  194.570   3.9458  192.312   3.4543 2.257751 5.244232 
1 1 1    3   26    6 o   79.541   3.0526   63.920   4.4959   62.186   8.0021   64.720   5.4347   78.703   5.0838   80.379   3.3807 -1.676254 6.105224 
1 1 1    3   26    7 o  248.359   3.5432  620.951   17.243  610.555   27.145  627.982   22.325  246.511   5.5059  250.207   4.4613 -3.695831 7.086471 
1 1 1    3   26    8 o  196.909   4.0931  396.311   13.887  376.879   27.603  402.896   16.069  193.351   7.1381  200.467   4.0078 -7.115799 8.186286 
1 1 1    3   26    9 o  262.158   3.4304  685.867   16.939  701.870   29.558  678.041   20.670  264.258   5.5926  260.059   3.9741 4.199188 6.860750 
1 1 1    3   26   10 f  306.138   4.0722  948.193   24.340  914.616   38.510  970.527   31.408  301.403   6.3885  310.873   5.0516 -9.469482 8.144422 
1 1 1    3   26   11 o   19.182   4.8826   2.4974   2.4245   5.1191   3.9074   0.8561   3.0916   22.908   7.4523   15.455   6.3107 7.453115 9.765284 
1 1 1    3   26   12 o   93.519   2.3785   87.298   4.4079   90.050   6.7501   85.251   5.8201   94.788   3.5606   92.250   3.1545 2.537842 4.756998 
1 1 1    3   26   13 o  154.093   2.4281  237.100   7.4125  244.034   11.358  231.956   9.7833  156.029   3.6396  152.158   3.2148 3.870285 4.856121 
1 1 1    3   26   14 o  148.610   2.4074  221.372   7.0905  221.090   10.774  221.587   9.4176  148.505   3.6273  148.716   3.1663 -0.2110291 4.814878 
1 1 1    3   26   15 o  100.524   2.5047  101.343   5.0337   98.006   7.1083  104.699   7.1292   98.860   3.5952  102.188   3.4883 -3.328606 5.009314 
1 1 1    3   26   16 o   85.265   2.5303   72.825   4.3030   80.672   6.2104   65.580   5.9676   89.685   3.4623   80.845   3.6907 8.839752 5.060570 
1 1 1    3   26   17 o   82.619   2.8001   68.836   4.5609   70.399   6.0049   66.704   7.0115   83.763   3.5844   81.475   4.3029 2.288322 5.600268 
1 1 1    3   26   18 o   99.431   2.9397   99.405   5.8401   94.351   8.2617  104.452   8.2565   96.891   4.2634  101.971   4.0485 -5.079361 5.879317 
1 1 1    3   26   19 o  183.935   3.0664  340.180   11.075  340.818   17.403  339.746   14.358  183.979   4.7297  183.891   3.9040 0.8892822E-01 6.132802 
1 1 1    3   26   20 o   98.804   2.7190   98.209   5.2940   97.764   8.2103   98.526   6.9262   98.566   4.1648   99.041   3.4966 -0.4748306 5.438050 
1 1 1    3   26   21 o   27.692   4.0855   8.3084   2.1951   10.050   2.8878   5.9258   3.3782   31.569   4.5738   23.815   6.7710 7.754309 8.171037 
1 1 1    3   26   22 o   41.496   2.9733   17.571   2.4368   19.657   3.3406   15.199   3.5626   44.192   3.7796   38.800   4.5910 5.392189 5.946597 
1 1 1    3   26   23 o   95.637   2.3893   92.028   4.5694   92.656   6.4196   91.384   6.5053   95.974   3.3445   95.301   3.4130 0.6726456 4.778533 
1 1 1    3   26   24 o   37.869   3.1299   14.475   2.3290   11.096   3.1847   18.359   3.4148   33.089   4.8124   42.649   4.0033 -9.560558 6.259844 
1 1 1    3   26   25 o   29.001   3.7392   8.5263   2.1068   7.3071   2.7652   10.213   3.2526   26.312   5.4395   31.690   5.1319 -5.377645 7.478325 
1 1 1    3   26   26 o   46.672   2.9371   22.024   2.7374   21.539   3.7516   22.576   4.0030   46.136   4.0659   47.208   4.2398 -1.072559 5.874258 
1 1 1    3   26   27 o   73.248   2.6946   55.217   3.8723   47.281   5.7860   61.655   5.2114   68.302   4.2356   78.195   3.3323 -9.893044 5.389294 
1 1 1    3   26   28 o   68.658   2.4591   47.691   3.3678   51.802   4.7730   43.616   4.7525   71.637   3.3314   65.679   3.6180 5.958107 4.918167 
1 1 1    3   26   29 o   19.657   4.0474   3.9940   1.7642   5.5382   2.4793   2.4101   2.5109   22.784   5.4963   16.530   5.9429 6.254242 8.094890 
1 1 1    3   26   30 o   45.796   3.4192   21.715   2.9926   20.477   4.9484   22.429   3.7577   44.594   5.5482   46.998   3.9977 -2.403889 6.838444 
1 1 1    3   26   31 o   71.334   2.6562   50.511   3.7172   45.965   4.7353   57.810   6.0001   67.320   3.5170   75.348   3.9816 -8.028015 5.312483 
1 1 1    3   26   32 o   23.589   4.0308   6.0625   1.8945   7.1085   2.6245   4.9245   2.7374   25.781   5.2721   21.398   6.0986 4.382669 8.061551 
1 1 1    3   26   33 o   63.977   2.7083   41.616   3.4176   40.808   4.4591   42.766   5.3205   63.328   3.5207   64.625   4.1164 -1.297031 5.416628 
1 1 1    3   26   34 o   37.526   3.3130   14.305   2.4486   13.181   3.1525   16.015   3.8876   35.772   4.4063   39.280   4.9486 -3.507885 6.626053 
1 1 1    3   26   35 o   40.953   4.5228   14.425   2.9308   12.514   3.1962   24.517   7.3456   34.758   4.5979   47.148   7.7899 -12.39057 9.045630 
1 1 1    3   26   36 o   35.358   3.5804   13.105   2.5253   13.620   3.7329   12.671   3.4292   35.952   5.1914   34.763   4.9322 1.189152 7.160830 
1 1 1    3   26   37 o   60.603   3.3368   38.093   3.8269   40.034   6.6286   37.122   4.6870   61.296   5.4070   59.909   3.9117 1.386848 6.673616 
1 1 1    3   26   38 o   51.666   3.3419   26.223   3.3252   35.760   5.7260   21.370   4.0845   58.173   4.9215   45.160   4.5223 13.01336 6.683787 
1 1 1    3   26   39 o   17.188   4.9035   2.1009   2.3518   2.5795   4.6080   1.9323   2.7348   18.815   7.6971   15.562   6.0771 3.253233 9.806928 
1 1 1    3   26   40 o   17.562   4.5709   2.8137   2.4150  -2.7423   4.5770   4.9572   2.8429   14.258   6.6319   20.867   6.2921 -6.608590 9.141781 
1 1 1    3   26   41 o   26.558   5.6777   8.8160   3.2238   8.6184   5.3104   8.9314   4.0568   25.998   8.6877   27.118   7.3123 -1.119799 11.35544 
1 1 1    3   26   42 o   33.316   5.2071   13.012   3.3014   16.246   5.4370   11.123   4.1551   36.242   7.7293   30.389   6.9796 5.853817 10.41426 
1 1 1    3   26   43 o   21.443   5.9461   4.8207   3.8883   7.8264   5.4921   1.8000   5.5059   24.474   8.7901   18.412   8.0098 6.061607 11.89213 
1 1 1    3   26   44 o   36.276   5.5630   19.119   4.5820   6.2691   6.8458   29.547   6.1671   22.302   9.2807   50.251   6.1364 -27.94891 11.12591 
1 1 1    3   26   45 o   27.643   6.0234   9.5372   4.5306   19.578   6.6128   0.6544   6.2197   37.480   8.9353   17.806   8.0800 19.67448 12.04683 
1 1 1    3   26   46 o   17.786   5.5782   1.3187   4.0836  -2.1491   5.6093   5.2291   5.9566   15.120   7.1163   20.452   8.5920 -5.331376 11.15636 
1 1 1    3   26   47 o   23.246   5.9788   7.8750   4.0480   2.6506   6.0216   12.183   5.4679   18.255   8.1290   28.237   8.7695 -9.982000 11.95763 
1 1 1    3   27    0 o   62.906   3.1516   40.226   5.5508   40.226   5.5508   40.226   5.5508   62.906   4.4571   62.906   4.4571 -0.000000 0.000000 
1 1 1    3   27    1 o   76.391   3.1474   57.874   4.7492   54.576   6.1758   62.647   7.4295   73.772   4.1857   79.010   4.7016 -5.238083 6.294852 
1 1 1    3   27    2 o  263.965   3.2633  699.168   17.227  690.111   24.343  708.253   24.382  262.247   4.6413  265.682   4.5886 -3.434906 6.526664 
1 1 1    3   27    3 o  218.813   2.9509  480.135   12.913  488.189   18.300  472.148   18.223  220.644   4.1470  216.981   4.1993 3.662811 5.901806 
1 1 1    3   27    4 o  170.475   2.7000  291.236   9.2031  300.912   13.117  281.854   12.916  173.267   3.7852  167.683   3.8512 5.583557 5.399949 
1 1 1    3   27    5 o  147.054   2.9230  215.459   8.4203  223.658   13.441  210.161   10.803  149.304   4.5011  144.804   3.7303 4.499832 5.845934 
1 1 1    3   27    6 f  175.653   2.7193  309.315   9.5515  316.561   13.535  302.127   13.481  177.706   3.8083  173.600   3.8827 4.106903 5.438642 
1 1 1    3   27    7 o  123.608   2.8710  153.223   6.9868  153.193   10.882  153.244   9.1132  123.567   4.4034  123.648   3.6851 -0.8145142E-01 5.741928 
1 1 1    3   27    8 o  178.662   2.8968  320.796   9.7631  318.137   16.855  322.139   11.977  178.016   4.7341  179.308   3.3398 -1.291626 5.793580 
1 1 1    3   27    9 o  176.168   2.9206  311.954   9.6621  309.358   16.829  313.231   11.801  175.527   4.7940  176.808   3.3371 -1.280945 5.841115 
1 1 1    3   27   10 o  132.546   2.8233  179.185   7.0110  167.430   12.074  185.165   8.6116  129.140   4.6748  135.952   3.1672 -6.812195 5.646611 
1 1 1    3   27   11 o   91.012   3.0362   84.295   5.3066   78.722   8.6747   87.627   6.7083   88.528   4.8994   93.497   3.5874 -4.969597 6.072392 
1 1 1    3   27   12 o  112.501   2.8368  128.930   5.9322  121.582   10.396  132.478   7.2237  110.017   4.7247  114.985   3.1411 -4.967857 5.673603 
1 1 1    3   27   13 o   78.029   3.0395   59.840   4.3661   64.460   8.0475   57.913   5.1976   80.057   5.0261   76.000   3.4195 4.057510 6.079004 
1 1 1    3   27   14 o  123.079   2.8819  150.675   6.8772  157.905   11.316  146.441   8.6599  125.340   4.5141  120.818   3.5839 4.521721 5.763781 
1 1 1    3   27   15 o  145.019   3.0532  211.433   8.8509  217.629   12.465  205.132   12.570  147.176   4.2347  142.861   4.3994 4.314484 6.106312 
1 1 1    3   27   16 o   42.169   4.0462   17.979   3.4054   18.985   4.7662   16.929   4.8673   43.393   5.4919   40.946   5.9435 2.446217 8.092408 
1 1 1    3   27   17 o  125.988   3.0549  159.697   7.6938  155.458   10.944  163.840   10.818  124.321   4.4015  127.655   4.2373 -3.334694 6.109700 
1 1 1    3   27   18 o  143.736   2.5539  207.470   7.3389  215.638   10.476  199.597   10.284  146.520   3.5748  140.952   3.6482 5.568146 5.107721 
1 1 1    3   27   19 o  165.698   2.6205  276.022   8.6835  280.310   12.311  271.777   12.250  166.983   3.6863  164.413   3.7254 2.570435 5.240909 
1 1 1    3   27   20 o  185.488   2.7818  346.350   10.319  350.745   14.587  341.946   14.600  186.674   3.9071  184.301   3.9610 2.372971 5.563667 
1 1 1    3   27   21 o   60.684   2.6617   37.289   3.2113   41.063   4.4815   33.305   4.6038   63.886   3.5074   57.482   4.0045 6.403885 5.323359 
1 1 1    3   27   22 o   16.658   3.9557   2.5379   1.7082   4.0497   2.1796   0.1308   2.7502   19.652   5.3871   13.664   5.7939 5.987875 7.911389 
1 1 1    3   27   23 o  118.258   2.4070  140.820   5.6928  140.561   8.0087  141.085   8.0937  118.152   3.3891  118.365   3.4189 -0.2128143 4.814095 
1 1 1    3   27   24 o   61.906   2.5520   38.659   3.1490   43.011   4.5176   34.546   4.3917   65.317   3.4582   58.495   3.7539 6.821930 5.103981 
1 1 1    3   27   25 o   49.321   2.8641   24.842   2.7982   27.655   3.8661   21.746   4.0552   52.330   3.6939   46.312   4.3781 6.018185 5.728256 
1 1 1    3   27   26 o   79.525   2.7352   63.753   4.2486   62.942   5.4368   65.025   6.8090   78.973   3.4422   80.077   4.2515 -1.104263 5.470299 
1 1 1    3   27   27 o   14.872   4.0465   1.5504   1.6961   1.4649   2.2986   1.6525   2.5131   14.510   5.5909   15.235   5.8515 -0.7251577 8.093061 
1 1 1    3   27   28 o   64.749   2.6794   42.484   3.4585   42.226   5.0905   42.706   4.7134   64.532   3.9442   64.967   3.6275 -0.4349976 5.358711 
1 1 1    3   27   29 o   24.466   4.9509   5.7763   2.3879   8.5590   4.4036   4.6173   2.8420   27.991   7.6503   20.941   6.2864 7.049461 9.901825 
1 1 1    3   27   30 o   18.915   3.9537   3.7875   1.6397   4.7091   2.2356   2.7146   2.4123   20.956   5.3221   16.874   5.8484 4.081783 7.907463 
1 1 1    3   27   31 o   63.739   2.7656   41.488   3.4748   41.885   4.5595   40.937   5.3669   64.210   3.5504   63.268   4.2414 0.9424133 5.531260 
1 1 1    3   27   32 o   48.647   2.9639   24.051   2.8484   23.016   3.7148   25.528   4.4373   47.463   3.9134   49.831   4.4524 -2.368122 5.927743 
1 1 1    3   27   33 o   30.361   3.5632   9.5472   2.0985   8.0022   2.7873   11.569   3.1886   27.291   5.2956   33.431   4.7688 -6.140820 7.126394 
1 1 1    3   27   34 o   37.368   3.6674   14.791   2.7000   16.632   3.6949   12.681   3.9552   40.068   4.6108   34.668   5.7044 5.400017 7.334860 
1 1 1    3   27   35 o   61.490   3.4500   39.311   4.1315   38.391   5.2533   40.801   6.6889   60.853   4.3164   62.126   5.3833 -1.272644 6.900082 
1 1 1    3   27   36 o   20.037   4.6210   4.3684   2.1328   3.9516   3.1644   4.7153   2.8872   19.424   6.7016   20.650   6.3642 -1.226465 9.241981 
1 1 1    3   27   37 o   49.599   3.0010   25.662   2.9697   24.951   4.3117   26.303   4.0963   48.865   4.4119   50.333   4.0692 -1.468353 6.001906 
1 1 1    3   27   38 o   16.997   4.3991   2.8009   1.9520   2.6705   2.7044   2.9426   2.8203   16.707   6.1516   17.288   6.2902 -0.5808525 8.798162 
1 1 1    3   27   39 o   27.867   5.4418   9.1311   2.8030   9.4657   5.9668   9.0363   3.1752   27.386   9.2090   28.348   5.8005 -0.9617405 10.88359 
1 1 1    3   27   40 o   18.288   5.2571   2.1149   2.6916   4.9772   5.2986   1.1195   3.1248   21.634   8.4568   14.943   6.2475 6.690913 10.51421 
1 1 1    3   27   41 o   28.430   6.4778   10.575   4.1975   13.709   6.4510   8.2746   5.5277   31.604   9.4680   25.256   8.8434 6.348026 12.95566 
1 1 1    3   27   42 o   18.328   5.5381   2.0631   3.6273   0.6887   5.5396   3.0946   4.7993   17.667   7.8378   18.989   7.8262 -1.321392 11.07616 
1 1 1    3   27   43 o   35.910   9.0526   17.985   6.5041   17.985   6.5041  ?   ?    35.910   9.0526  ?   ?       ?      ? 
1 1 1    3   27   44 o   23.758   6.2917   6.8879   4.4191   12.510   6.3827   1.7117   6.1243   29.003   9.5245   18.513   8.2234 10.48993 12.58339 
1 1 1    3   27   45 f   16.226   5.2588   0.0776   3.8393  -0.7513   5.9522   0.6682   5.0241   16.249   7.5597   16.204   7.3124 0.4461098E-01 10.51760 
1 1 1    3   27   46 o   15.794   5.1714  -1.4812   3.8975  -4.5293   5.2088   2.3962   5.8749   13.434   6.4808   18.154   8.0605 -4.719837 10.34273 
1 1 1    3   28    0 f  122.180   2.6567  149.887   9.1618  149.887   9.1618  149.887   9.1618  122.180   3.7571  122.180   3.7571 -0.000000 0.000000 
1 1 1    3   28    1 o  335.393   4.3141  1140.96   28.253  1175.19   36.536  1090.04   44.559  341.953   5.3422  328.832   6.7753 13.12115 8.628100 
1 1 1    3   28    2 o   84.633   3.2616   73.764   5.3320   80.711   6.9157   63.583   8.3728   89.722   3.8540   79.545   5.2630 10.17703 6.523190 
1 1 1    3   28    3 o  369.595   4.1241  1374.40   30.480  1345.89   43.109  1402.90   43.101  365.738   5.8934  373.452   5.7707 -7.713989 8.248220 
1 1 1    3   28    4 o  233.840   3.0708  548.625   14.360  559.304   20.383  538.101   20.235  236.104   4.3165  231.576   4.3690 4.528000 6.141661 
1 1 1    3   28    5 o  121.480   2.5760  147.945   6.2564  152.767   8.8653  143.161   8.8306  123.456   3.5905  119.503   3.6947 3.952843 5.151944 
1 1 1    3   28    6 o  131.109   2.9493  171.314   7.5683  167.145   9.6939  177.821   12.112  129.120   3.7539  133.099   4.5499 -3.979919 5.898557 
1 1 1    3   28    7 o  224.488   3.3524  505.028   14.776  511.373   23.289  500.753   19.117  225.580   5.1621  223.397   4.2788 2.182892 6.704839 
1 1 1    3   28    8 o  104.607   2.6112  109.876   5.4524  102.313   7.7285  117.370   7.6934  101.007   3.8257  108.206   3.5550 -7.198380 5.222421 
1 1 1    3   28    9 o  150.148   2.9359  227.298   8.6652  232.236   11.328  220.333   13.454  152.175   3.7219  148.121   4.5415 4.054398 5.871787 
1 1 1    3   28   10 o  147.557   2.5829  218.435   7.6208  222.016   10.730  214.790   10.825  148.783   3.6059  146.330   3.6990 2.452606 5.165756 
1 1 1    3   28   11 o  136.474   2.3996  187.220   6.4960  183.191   9.7782  190.403   8.6910  135.130   3.6181  137.818   3.1531 -2.687485 4.799215 
1 1 1    3   28   12 o   60.054   2.9099   36.080   3.3994   36.834   5.5130   35.617   4.3180   60.529   4.5540   59.579   3.6238 0.9499512 5.819846 
1 1 1    3   28   13 o  106.285   3.6703  112.193   6.6832  116.877   13.704  110.732   7.6553  107.528   6.3722  105.043   3.6439 2.484970 7.340508 
1 1 1    3   28   14 o   54.714   4.6517   29.260   4.3720   32.362   9.0491   28.315   4.9935   56.381   8.0250   53.048   4.7066 3.333466 9.303356 
1 1 1    3   28   15 o   68.788   4.2993   48.103   5.2877   47.287   10.004   48.419   6.2290   68.206   7.3335   69.370   4.4897 -1.164063 8.598682 
1 1 1    3   28   16 o   70.247   3.0981   48.237   4.2058   55.177   7.0924   44.473   5.2233   73.985   4.7931   66.509   3.9268 7.476006 6.196241 
1 1 1    3   28   17 o  131.823   2.8480  174.094   7.3145  178.238   11.820  171.522   9.3116  132.999   4.4436  130.646   3.5637 2.353256 5.696050 
1 1 1    3   28   18 o  115.245   2.8504  134.364   6.3584  131.079   10.323  136.372   8.0713  114.003   4.5274  116.487   3.4645 -2.484238 5.700898 
1 1 1    3   28   19 o   94.516   2.8951   90.559   5.2728   88.079   8.6455   92.027   6.6535   93.376   4.6294   95.656   3.4778 -2.280342 5.790199 
1 1 1    3   28   20 o   29.320   4.0549   9.0121   2.2902   9.5367   3.3416   8.5474   3.1450   30.138   5.7501   28.501   5.7188 1.636770 8.109751 
1 1 1    3   28   21 o   89.831   2.5304   81.242   4.5371   88.520   6.5125   74.377   6.3244   93.757   3.4731   85.905   3.6810 7.852463 5.060867 
1 1 1    3   28   22 o   55.353   2.6572   30.911   2.9413   31.107   4.1999   30.722   4.1206   55.523   3.7821   55.184   3.7335 0.3388824 5.314435 
1 1 1    3   28   23 o   60.799   2.5841   37.393   3.1357   39.052   4.3647   35.623   4.5079   62.218   3.5076   59.379   3.7958 2.838791 5.168295 
1 1 1    3   28   24 o  135.413   2.5466  185.091   6.8964  184.336   9.6861  185.867   9.8213  135.139   3.5838  135.686   3.6191 -0.5476074 5.093266 
1 1 1    3   28   25 o   20.513   3.8787   3.9980   1.8746   0.6657   2.5745   7.7588   2.7350   13.901   5.7311   27.125   5.2281 -13.22379 7.757483 
1 1 1    3   28   26 o   69.933   3.0038   50.657   3.9877   53.108   4.9896   46.324   6.6345   72.506   3.4409   67.360   4.9247 5.145828 6.007674 
1 1 1    3   28   27 o  102.897   2.7875  107.675   5.5728  106.120   8.9797  108.648   7.1070  102.116   4.3968  103.679   3.4274 -1.563164 5.574903 
1 1 1    3   28   28 o   69.714   3.7372   47.447   4.4195   54.879   9.3874   45.330   5.0094   72.571   6.4677   66.858   3.7463 5.713051 7.474365 
1 1 1    3   28   29 o   78.340   2.4551   62.252   3.8463   63.544   5.4622   60.981   5.4171   79.154   3.4504   77.527   3.4937 1.626656 4.910291 
1 1 1    3   28   30 o   25.648   5.3405   6.9190   2.9090   9.1800   4.5807   5.3909   3.7658   28.700   7.7841   22.597   7.3138 6.103899 10.68101 
1 1 1    3   28   31 o   44.029   3.1590   19.838   2.7456   19.355   3.5868   20.523   4.2669   43.473   4.1253   44.584   4.7852 -1.110897 6.317955 
1 1 1    3   28   32 o   33.581   3.6584   12.425   2.2771   15.710   3.1036   8.5945   3.3513   39.158   3.9628   28.004   6.1508 11.15413 7.316823 
1 1 1    3   28   33 o   54.425   2.8904   30.509   3.1391   29.531   4.5468   31.400   4.3391   53.531   4.2469   55.319   3.9219 -1.788654 5.780741 
1 1 1    3   28   34 o   38.804   4.9745   18.172   3.3715   20.525   4.0892   13.176   5.9581   44.387   4.6063   33.221   8.8184 11.16653 9.948965 
1 1 1    3   28   35 o   84.832   2.9822   74.805   5.0548   79.068   7.1920   70.642   7.1059   87.295   4.1194   82.369   4.3134 4.926117 5.964461 
1 1 1    3   28   36 o   39.900   3.3917   16.828   2.6918   15.927   3.9444   17.614   3.6825   38.772   5.0867   41.029   4.4876 -2.257465 6.783343 
1 1 1    3   28   37 f   15.391   3.9741   1.8055   1.8097  -0.9549   2.7685   3.8648   2.3913   12.068   5.4381   18.715   5.7968 -6.646231 7.948264 
1 1 1    3   28   38 o   49.315   3.0780   25.488   3.0293   27.157   4.4654   24.066   4.1232   50.779   4.3968   47.850   4.3085 2.929516 6.155919 
1 1 1    3   28   39 f   47.502   5.1582   26.025   4.8409   28.275   7.5483   24.454   6.3094   48.807   7.7328   46.198   6.8287 2.609497 10.31631 
1 1 1    3   28   40 o   56.192   4.4595   36.166   4.9235   33.996   7.5085   37.803   6.5211   53.966   6.9567   58.419   5.5814 -4.452625 8.918962 
1 1 1    3   28   41 o   24.879   5.9001   7.6999   3.9643   1.8139   6.0163   12.217   5.2703   19.049   8.3293   30.710   8.3586 -11.66121 11.80015 
1 1 1    3   28   42 o   21.764   6.0419   3.9801   4.3754   10.997   6.3142  -2.5013   6.0687   27.512   9.4690   16.016   7.5072 11.49674 12.08389 
1 1 1    3   28   43 o   15.081   4.8797  -0.4917   3.1271  -3.7462   6.1006   0.6682   3.6420   15.301   7.2892   14.861   6.4896 0.4392071 9.759480 
1 1 1    3   28   44 o   18.065   6.3389  -0.3871   3.4963   4.7428   16.833  -0.6184   3.5742   22.752   11.122   13.377   6.0850 9.375050 12.67778 
1 1 1    3   28   45 o   17.875   5.6065   2.0437   4.0685  -0.9433   6.7233   3.7694   5.1104   16.893   7.9156   18.857   7.9419 -1.963909 11.21294 
1 1 1    3   29    0 o  114.620   2.7038  132.005   8.7443  132.005   8.7443  132.005   8.7443  114.620   3.8238  114.620   3.8238 -0.000000 0.000000 
1 1 1    3   29    1 o  113.637   2.6157  129.414   5.9428  124.798   8.3053  134.258   8.5071  111.560   3.7224  115.715   3.6759 -4.155022 5.231463 
1 1 1    3   29    2 o  165.830   2.9986  273.078   9.7896  260.444   12.643  291.996   15.471  161.134   3.9231  170.527   4.5362 -9.392853 5.997265 
1 1 1    3   29    3 o   36.304   4.6030   13.136   3.2256   17.287   5.0148   10.207   4.2128   41.422   6.0533   31.186   6.9360 10.23594 9.205982 
1 1 1    3   29    4 o  174.326   2.7459  304.874   9.5733  307.683   13.541  302.067   13.537  175.131   3.8658  173.520   3.9006 1.610611 5.491793 
1 1 1    3   29    5 o   90.402   3.0730   82.328   5.3648   83.082   6.7760   81.060   8.7824   91.009   3.7227   89.795   4.8903 1.214424 6.145988 
1 1 1    3   29    6 o   14.842   4.7037  -3.0443   3.0128  -6.0935   4.1332   0.4123   4.4008   12.141   5.8361   17.543   7.3783 -5.402528 9.407405 
1 1 1    3   29    7 o   96.474   2.4749   93.574   4.7281   91.722   7.1718   94.998   6.2880   95.606   3.7507   97.342   3.2299 -1.735832 4.949736 
1 1 1    3   29    8 o  133.684   2.4181  178.898   6.3918  181.547   9.8400  176.963   8.4070  134.510   3.6577  132.858   3.1639 1.652054 4.836246 
1 1 1    3   29    9 o  136.561   2.8723  186.102   7.6816  193.067   12.271  181.613   9.8505  138.594   4.4268  134.528   3.6611 4.065826 5.744637 
1 1 1    3   29   10 o   76.122   2.9975   58.435   4.4937   56.975   6.9447   59.486   5.8938   75.268   4.6134   76.976   3.8283 -1.708580 5.994933 
1 1 1    3   29   11 o   50.870   4.0066   26.889   3.9301   34.025   5.4606   19.221   5.6607   58.153   4.6951   43.587   6.4936 14.56585 8.013140 
1 1 1    3   29   12 o   45.408   4.1361   20.833   3.7450   18.770   5.2376   22.991   5.3568   43.090   6.0775   47.727   5.6119 -4.637268 8.272218 
1 1 1    3   29   13 o  155.957   2.9081  244.413   8.8983  243.771   11.511  245.367   14.027  155.785   3.6945  156.129   4.4920 -0.3437653 5.816172 
1 1 1    3   29   14 o   97.659   2.6885   95.069   5.1935   90.751   6.7929  101.144   8.0573   95.043   3.5736  100.276   4.0176 -5.233421 5.376950 
1 1 1    3   29   15 o  110.525   2.4737  122.789   5.4653  127.299   7.7257  118.272   7.7325  112.567   3.4316  108.483   3.5639 4.084358 4.947469 
1 1 1    3   29   16 o   67.790   2.6598   46.233   3.6041   46.097   5.1816   46.361   5.0163   67.686   3.8276   67.894   3.6942 -0.2080612 5.319579 
1 1 1    3   29   17 o   43.617   3.3016   19.216   2.8753   19.313   4.1939   19.130   3.9495   43.708   4.7976   43.526   4.5369 0.1819382 6.603105 
1 1 1    3   29   18 o  188.654   3.1959  363.003   11.711  345.477   18.708  374.296   15.018  184.615   5.0666  192.692   3.8968 -8.076263 6.391850 
1 1 1    3   29   19 o   61.985   3.1605   35.582   3.6980   49.353   6.7349   29.638   4.4247   69.787   4.8253   54.182   4.0831 15.60442 6.321055 
1 1 1    3   29   20 o   74.233   2.9958   54.728   4.2896   59.383   7.1980   52.165   5.3418   76.544   4.7019   71.922   3.7136 4.621681 5.991547 
1 1 1    3   29   21 o   46.530   4.4724   24.589   3.4720   18.104   6.3350   27.373   4.1509   41.026   8.0063   52.035   3.9886 -11.00849 8.944861 
1 1 1    3   29   22 o   60.711   3.2257   36.726   3.7354   39.694   6.4238   35.210   4.5914   62.407   5.1467   59.015   3.8900 3.391926 6.451433 
1 1 1    3   29   23 o  162.453   3.0348  268.026   9.6066  265.750   15.387  269.480   12.298  161.628   4.7599  163.278   3.7660 -1.649902 6.069531 
1 1 1    3   29   24 o   38.273   3.8640   14.517   2.8894   17.397   4.7458   12.821   3.6423   41.135   5.7685   35.412   5.1427 5.722885 7.728089 
1 1 1    3   29   25 o   55.512   3.3984   31.937   3.5707   29.818   6.0102   33.093   4.4390   53.875   5.5779   57.150   3.8836 -3.274445 6.796714 
1 1 1    3   29   26 o   18.184   4.5349   3.0040   2.2369  -1.1421   4.1526   4.6989   2.6551   15.324   6.7936   21.044   6.0090 -5.720343 9.069797 
1 1 1    3   29   27 o  133.941   2.5220  181.919   6.7498  190.630   9.5397  173.186   9.5516  137.197   3.4766  130.684   3.6545 6.513962 5.043998 
1 1 1    3   29   28 o   45.391   5.3474   22.892   3.9602   21.225   8.0239   23.428   4.5535   43.035   9.5729   47.746   4.7685 -4.710625 10.69483 
1 1 1    3   29   29 o   27.357   4.5339   7.9067   2.3955   6.8046   3.0499   9.6813   3.8700   24.993   6.1380   29.720   6.6746 -4.726892 9.067872 
1 1 1    3   29   30 o   15.018   4.1012   1.6306   1.7410   1.4429   2.3323   1.8667   2.6162   14.417   5.6158   15.619   5.9786 -1.201901 8.202491 
1 1 1    3   29   31 o   41.064   3.2598   17.438   2.6637   17.435   3.9677   17.440   3.5940   40.993   4.8396   41.136   4.3684 -0.1437340 6.519507 
1 1 1    3   29   32 o   50.117   3.0392   25.914   3.0448   25.606   4.3582   26.208   4.2557   49.798   4.3759   50.436   4.2189 -0.6378212 6.078444 
1 1 1    3   29   33 o   32.672   4.9410   12.359   2.6879   12.764   3.0451   10.930   5.7198   35.076   4.3408   30.268   8.8776 4.808113 9.881990 
1 1 1    3   29   34 o   49.316   3.2874   25.219   3.2249   28.359   4.8728   22.773   4.3019   52.001   4.6853   46.632   4.6126 5.368793 6.574812 
1 1 1    3   29   35 o   20.441   4.8713   4.2585   2.5368   1.6474   3.6512   6.6952   3.5271   16.702   6.8452   24.180   6.9327 -7.478600 9.742669 
1 1 1    3   29   36 o   62.163   2.8538   40.211   3.5319   41.414   5.2801   39.236   4.7514   62.897   4.1975   61.428   3.8674 1.468342 5.707516 
1 1 1    3   29   37 o   33.179   5.0977   14.518   3.1557   17.104   3.7676   8.4402   5.7762   40.165   4.6901   26.192   9.0526 13.97296 10.19542 
1 1 1    3   29   38 o   47.089   4.5607   26.928   3.7122   30.936   4.6216   19.641   6.2317   54.112   4.2705   40.067   8.0599 14.04470 9.121325 
1 1 1    3   29   39 o   19.352   5.2762   3.7164   2.6601   3.6238   3.0922   3.9799   5.2168   18.358   6.5955   20.347   8.2371 -1.989256 10.55230 
1 1 1    3   29   40 o   20.728   5.8581   4.1861   3.8084   1.5025   5.6131   6.4752   5.1842   18.428   8.0517   23.029   8.5112 -4.600990 11.71627 
1 1 1    3   29   41 o   22.018   5.6210   6.2137   3.2201   2.9460   6.4247   7.3100   3.7213   19.875   8.6492   24.161   7.1814 -4.286516 11.24194 
1 1 1    3   29   42 o   28.152   5.9768   10.395   3.4302   13.052   6.1828   9.2136   4.1229   29.695   9.3459   26.610   7.4528 3.084810 11.95364 
1 1 1    3   29   43 o   19.512   5.4213   4.5786   3.1389   2.5277   5.5270   5.5550   3.8136   18.251   7.9820   20.773   7.3383 -2.521267 10.84260 
1 1 1    3   29   44 o   21.899   5.8143   6.4691   3.3068   7.4059   5.8517   6.0296   4.0082   22.541   8.8682   21.258   7.5219 1.282438 11.62856 
1 1 1    3   29   45 o   17.318   5.4088   1.4996   3.8463  -2.1690   5.3736   5.3540   5.5080   14.605   6.9024   20.031   8.3294 -5.425340 10.81765 
1 1 1    3   30    0 o   8.1618   4.1262  -4.8772   3.9120  -4.8772   3.9120  -4.8772   3.9120   8.1618   5.8354   8.1618   5.8354 -0.000000 0.000000 
1 1 1    3   30    1 o  145.363   2.6419  212.065   7.6804  212.562   10.910  211.577   10.814  145.530   3.7485  145.196   3.7238 0.3339844 5.283775 
1 1 1    3   30    2 f   85.307   2.7764   73.125   4.7310   77.315   6.6908   68.935   6.6906   87.763   3.8119   82.851   4.0377 4.911507 5.552798 
1 1 1    3   30    3 o   24.320   5.8000   5.6193   3.2721   5.7256   4.1083   5.4349   5.4112   23.952   7.6279   24.688   8.7393 -0.7363510 11.59997 
1 1 1    3   30    4 o   31.884   4.7736   10.687   2.9548   12.419   4.2138   9.0113   4.1444   34.524   6.3396   29.244   7.1385 5.279922 9.547238 
1 1 1    3   30    5 o  145.972   3.9226  213.690   10.897  218.550   18.606  211.152   13.444  147.050   6.3265  144.895   4.6394 2.155472 7.845255 
1 1 1    3   30    6 o   61.150   4.1157   36.029   4.5061   41.611   8.8352   34.066   5.2387   64.094   6.8924   58.206   4.5001 5.887550 8.231388 
1 1 1    3   30    7 o   58.038   3.4292   34.030   3.7062   33.561   6.5479   34.251   4.4957   57.673   5.6767   58.404   3.8488 -0.7308426 6.858473 
1 1 1    3   30    8 o   41.547   4.6250   17.894   3.7079   20.652   5.1912   15.022   5.2981   45.229   5.7387   37.866   7.2547 7.363544 9.250077 
1 1 1    3   30    9 o  222.532   3.3325  496.328   14.576  510.598   22.980  486.723   18.853  225.065   5.1052  219.999   4.2848 5.066635 6.665029 
1 1 1    3   30   10 f  132.970   2.6260  177.634   6.9796  169.841   9.8243  185.577   9.9176  130.015   3.7782  135.926   3.6481 -5.911407 5.252002 
1 1 1    3   30   11 o   63.114   2.9518   40.118   3.7222   39.183   5.3462   40.997   5.1854   62.389   4.2846   63.838   4.0613 -1.448940 5.903533 
1 1 1    3   30   12 o   71.822   2.8116   51.934   4.0349   49.410   5.7110   54.449   5.7014   70.068   4.0753   73.576   3.8745 -3.508301 5.623164 
1 1 1    3   30   13 o   38.446   4.0885   15.021   2.9926   10.961   4.0147   20.098   4.4894   32.291   6.4447   44.601   5.0328 -12.31093 8.176985 
1 1 1    3   30   14 o  123.899   2.8287  153.548   6.9074  148.719   8.9699  160.584   10.827  121.586   3.6887  126.211   4.2894 -4.624641 5.657320 
1 1 1    3   30   15 o  119.796   2.7764  144.036   6.5574  141.356   8.5450  147.876   10.227  118.516   3.6050  121.075   4.2234 -2.559608 5.552775 
1 1 1    3   30   16 o   90.976   2.7334   83.142   4.9163   81.565   6.4530   85.324   7.5900   90.002   3.5849   91.950   4.1273 -1.947334 5.466808 
1 1 1    3   30   17 o   33.503   4.1131   11.669   2.6739   13.473   3.8070   9.9117   3.7565   36.421   5.2264   30.585   6.3527 5.835878 8.226293 
1 1 1    3   30   18 o   62.891   3.0173   40.270   3.7602   42.535   5.0792   37.523   5.5934   64.917   3.9121   60.866   4.5948 4.050632 6.034683 
1 1 1    3   30   19 o   52.661   3.1261   28.062   3.2705   27.783   4.3706   28.416   4.9301   52.402   4.1703   52.919   4.6582 -0.5169563 6.252161 
1 1 1    3   30   20 o   68.416   2.6395   47.367   3.6039   44.173   5.1254   50.491   5.0686   66.104   3.8767   70.729   3.5831 -4.624924 5.278998 
1 1 1    3   30   21 o   17.847   4.6157   2.7060   2.1493   2.6950   2.9927   2.7178   3.0888   17.761   6.4778   17.933   6.5771 -0.1726475 9.231491 
1 1 1    3   30   22 f  146.745   2.6056  217.741   7.6462  222.307   10.842  213.221   10.785  148.288   3.6556  145.201   3.7139 3.087433 5.211188 
1 1 1    3   30   23 o   81.030   2.4998   66.332   4.0500   68.486   5.7976   64.280   5.6601   82.317   3.5215   79.743   3.5490 2.574043 4.999617 
1 1 1    3   30   24 o   94.679   2.8945   90.578   5.2934   92.628   8.7364   89.389   6.6538   95.343   4.5816   94.015   3.5387 1.328018 5.789052 
1 1 1    3   30   25 o   92.648   2.8500   86.216   5.1433   91.449   8.3769   83.050   6.5161   94.733   4.4213   90.564   3.5975 4.169014 5.700021 
1 1 1    3   30   26 o   56.420   3.2023   30.050   3.4511   41.862   6.0900   24.462   4.1886   63.886   4.7663   48.955   4.2780 14.93026 6.404593 
1 1 1    3   30   27 o   43.462   3.8441   19.330   3.2983   21.108   5.1740   18.112   4.2809   45.035   5.7444   41.888   5.1099 3.146519 7.688255 
1 1 1    3   30   28 o   47.301   5.7120   25.491   4.8627   22.221   8.3460   27.172   5.9833   43.665   9.7987   50.937   5.8732 -7.271362 11.42404 
1 1 1    3   30   29 o   18.865   5.3602  -1.1890   2.4813   8.0210   6.4037  -2.8161   2.6915   27.264   9.5211   10.466   4.9269 16.79742 10.72037 
1 1 1    3   30   30 o   15.852   4.9962   0.2075   2.0766   0.0000   6.3742   0.2321   2.1964   19.476   8.5444   12.228   5.1809 7.248626 9.992408 
1 1 1    3   30   31 o   81.030   2.9995   67.681   4.7260   67.739   7.6212   67.645   6.0241   80.769   4.7179   81.290   3.7053 -0.5214920 5.998986 
1 1 1    3   30   32 o   44.378   4.0956   20.901   3.3620   21.363   6.0221   20.691   4.0523   44.191   6.8137   44.565   4.5464 -0.3742371 8.191282 
1 1 1    3   30   33 f   31.743   6.1683   12.225   4.0847   14.364   5.7833   10.095   5.7701   34.649   8.4169   28.837   9.0192 5.811863 12.33653 
1 1 1    3   30   34 o   27.200   5.4036   7.5377   2.8198   5.8677   3.2988   12.068   5.4334   22.760   6.7608   31.641   8.4313 -8.881132 10.80713 
1 1 1    3   30   35 o   56.708   5.7220   41.545   4.5422   44.206   5.0839   31.015   10.112   65.180   3.8999   48.236   10.759 16.94334 11.44394 
1 1 1    3   30   36 o   30.114   5.4918   11.474   3.2943   12.762   4.0050   8.7792   5.7930   33.615   6.1890   26.612   9.0739 7.003244 10.98358 
1 1 1    3   30   37 o   18.183   5.4331   1.9649   3.0942   1.7443   3.6249   2.5572   5.9396   16.473   6.7975   19.893   8.4775 -3.420361 10.86624 
1 1 1    3   30   38 o   24.461   5.5676   5.9784   2.7196   4.4094   3.0911   11.354   5.7215   19.671   6.6282   29.250   8.9476 -9.579432 11.13524 
1 1 1    3   30   39 o   22.820   4.4753   5.8196   2.8490   11.513   3.7163  -2.2968   4.4372   31.554   6.1068   14.087   6.5436 17.46655 8.950507 
1 1 1    3   30   40 o   24.738   5.0145   7.6670   2.6231   8.3822   3.5649   6.8226   3.8735   26.175   6.7632   23.302   7.4053 2.873045 10.02895 
1 1 1    3   30   41 o   43.239   5.2268   24.283   3.8052   20.999   7.1020   25.606   4.5067   38.234   9.3521   48.243   4.6708 -10.00968 10.45360 
1 1 1    3   30   42 o   25.985   5.9201   8.7639   3.0879   11.077   6.7986   8.1628   3.4661   26.513   9.7543   25.457   6.7116 1.056316 11.84030 
1 1 1    3   30   43 o   20.646   5.2632   5.3158   3.4414  -2.5803   5.9944   9.1977   4.2030   15.353   7.2719   25.939   7.6106 -10.58661 10.52630 
1 1 1    3   30   44 o   26.240   6.8752   11.250   4.1334   13.329   17.693   11.130   4.2510   23.836   11.604   28.644   7.3772 -4.808624 13.75031 
1 1 1    3   31    0 o  197.090   3.5791  390.707   19.923  390.707   19.923  390.707   19.923  197.090   5.0617  197.090   5.0617 -0.000000 0.000000 
1 1 1    3   31    1 o   33.632   5.3926   12.041   3.3829   10.695   6.1252   12.632   4.0580   31.899   9.1327   35.366   5.7372 -3.466646 10.78523 
1 1 1    3   31    2 o   67.146   3.3225   45.307   4.3725   45.808   6.9257   44.975   5.6383   67.410   5.1370   66.882   4.2151 0.5283356 6.644973 
1 1 1    3   31    3 o   86.203   3.3478   74.767   5.7602   75.782   8.4412   73.883   7.8801   86.733   4.8662   85.673   4.5989 1.060181 6.695520 
1 1 1    3   31    4 o   37.388   7.0795   13.864   5.0333   12.167   5.9743   18.014   9.3431   33.833   8.7616   40.943   11.123 -7.109962 14.15904 
1 1 1    3   31    5 o  125.719   3.6672  160.560   7.9587  157.287   15.886  161.657   9.1960  124.571   6.3765  126.866   3.6243 -2.295547 7.334475 
1 1 1    3   31    6 f   56.447   3.3434   31.879   3.7598   28.529   5.0891   35.905   5.5790   53.200   4.7829   59.693   4.6731 -6.492687 6.686885 
1 1 1    3   31    7 o   52.237   3.8044   27.433   3.9104   26.798   5.0674   28.368   6.1483   51.539   4.9161   52.935   5.8074 -1.395794 7.608833 
1 1 1    3   31    8 o   79.681   3.0349   64.246   4.7261   65.443   6.1017   62.450   7.4718   80.676   3.7816   78.686   4.7478 1.990051 6.069784 
1 1 1    3   31    9 o   67.270   2.8011   45.430   3.7502   51.990   5.4432   39.502   5.1741   71.900   3.7852   62.639   4.1301 9.260834 5.602279 
1 1 1    3   31   10 o  148.960   2.6336  223.247   7.8430  228.904   11.048  217.500   11.136  150.878   3.6611  147.043   3.7868 3.834625 5.267213 
1 1 1    3   31   11 o  113.863   2.6040  130.482   5.9199  131.437   8.1534  129.417   8.6091  114.325   3.5659  113.401   3.7959 0.9237518 5.208094 
1 1 1    3   31   12 o  126.572   2.3961  160.552   6.0259  165.666   9.1156  156.583   8.0309  128.322   3.5519  124.822   3.2170 3.499779 4.792132 
1 1 1    3   31   13 o   38.987   3.6701   15.434   2.8498   13.711   3.9974   17.214   4.0639   36.745   5.4394   41.229   4.9286 -4.483704 7.340147 
1 1 1    3   31   14 o   95.147   2.8227   92.063   5.2800   95.731   6.9434   87.033   8.1302   97.498   3.5608   92.796   4.3807 4.701920 5.645347 
1 1 1    3   31   15 o   79.451   2.5411   63.541   4.0348   67.057   5.7965   60.237   5.6198   81.587   3.5523   77.314   3.6344 4.273445 5.082107 
1 1 1    3   31   16 o   53.286   2.9904   28.910   3.1519   24.024   4.4559   33.802   4.4590   48.699   4.5750   57.874   3.8523 -9.174416 5.980880 
1 1 1    3   31   17 o   95.739   2.5315   92.526   4.8441   89.703   6.9005   95.269   6.8017   94.280   3.6596   97.199   3.4989 -2.918770 5.063066 
1 1 1    3   31   18 o   28.872   4.6041   8.7923   2.7000   12.067   3.8712   5.6906   3.7677   34.345   5.6358   23.399   7.2820 10.94533 9.208146 
1 1 1    3   31   19 f  102.431   2.7820  106.324   5.5898  107.229   7.2504  104.999   8.7767  103.084   3.5167  101.777   4.3117 1.307213 5.564023 
1 1 1    3   31   20 o   44.351   3.4613   20.250   3.0371   22.784   4.2032   17.482   4.3933   47.359   4.4376   41.344   5.3131 6.014721 6.922520 
1 1 1    3   31   21 o  109.151   2.8158  122.823   6.0187  134.015   7.9907  108.147   9.1501  115.173   3.4690  103.129   4.4363 12.04451 5.631553 
1 1 1    3   31   22 o   44.231   3.4628   19.939   3.0120   19.757   3.9115   20.205   4.7209   44.066   4.4382   44.397   5.3167 -0.3312263 6.925685 
1 1 1    3   31   23 o   59.323   3.9696   36.908   3.9917   37.556   4.5926   34.905   8.0714   60.877   3.7720   57.769   6.9860 3.108089 7.939298 
1 1 1    3   31   24 o   78.747   2.8518   63.320   4.4237   64.659   5.8135   61.479   6.8180   79.861   3.6397   77.632   4.3912 2.229317 5.703536 
1 1 1    3   31   25 o   15.729   4.4217   1.5018   2.0885   2.0106   2.7630   0.8235   3.1899   16.157   6.1558   15.300   6.3491 0.8568850 8.843359 
1 1 1    3   31   26 o   86.601   3.2040   77.463   5.4732   73.483   8.3313   80.484   7.2596   84.426   4.9341   88.775   4.0887 -4.348732 6.408036 
1 1 1    3   31   27 o   48.651   3.2081   24.506   3.0933   23.007   4.6048   25.740   4.1759   47.178   4.8802   50.124   4.1656 -2.945557 6.416264 
1 1 1    3   31   28 o   68.422   3.1541   48.143   4.3040   47.627   5.8582   48.748   6.3444   68.092   4.3016   68.751   4.6140 -0.6591568 6.308206 
1 1 1    3   31   29 o   73.104   2.8050   54.619   4.0837   57.426   6.1172   52.363   5.4847   74.729   4.0930   71.478   3.8366 3.250854 5.610002 
1 1 1    3   31   30 o   24.106   5.1673   6.8363   2.6139   7.6999   2.9714   3.8809   5.4968   26.509   5.7654   21.703   8.5771 4.806826 10.33469 
1 1 1    3   31   31 o   44.180   4.9375   21.491   4.3627   21.608   6.1791   21.374   6.1606   44.306   6.9733   44.055   6.9919 0.2507668 9.874910 
1 1 1    3   31   32 o   34.675   5.9463   14.395   4.0866   14.004   5.7185   14.802   5.8420   34.181   8.4111   35.168   8.4075 -0.9874229 11.89258 
1 1 1    3   31   33 o   18.983   5.7714   1.2592   3.9706  -2.2334   6.9362   2.9616   4.8426   18.298   8.3718   19.667   7.9468 -1.369038 11.54287 
1 1 1    3   31   34 o   66.337   3.8602   47.806   5.0801   52.471   7.0383   42.733   7.3398   70.116   5.0190   62.558   5.8664 7.557701 7.720432 
1 1 1    3   31   35 o   22.059   6.0530   4.8241   3.9572   6.9534   5.3405   2.2317   5.8928   24.298   8.6739   19.820   8.4452 4.478529 12.10609 
1 1 1    3   31   36 o   66.793   3.9988   49.503   5.0659   47.223   8.4638   50.775   6.3237   64.544   6.5566   69.043   4.5796 -4.498688 7.997575 
1 1 1    3   31   37 o   53.849   4.4317   32.789   4.2189   32.849   8.0016   32.766   4.9651   52.327   7.6458   55.372   4.4834 -3.044731 8.863362 
1 1 1    3   31   38 o   32.633   5.9246   11.813   3.8804   22.067   6.8866   7.0433   4.6970   41.520   8.5847   23.746   8.1674 17.77366 11.84922 
1 1 1    3   31   39 o   20.844   4.8366   5.2538   2.3479   5.8083   3.1300   4.5403   3.5507   21.916   6.6009   19.771   7.0711 2.144428 9.673267 
1 1 1    3   31   40 o   18.410   4.9709   3.6657   2.6346   5.1350   3.6169   2.0049   3.8453   20.373   7.1516   16.447   6.9061 3.926493 9.941827 
1 1 1    3   31   41 o   37.619   5.0987   18.377   3.4826   15.630   5.9690   19.795   4.2881   33.245   8.8273   41.993   5.1057 -8.748814 10.19747 
1 1 1    3   31   42 o   20.054   6.2700   4.2370   3.4238  -3.3974   16.705   4.5718   3.4981   20.950   10.403   19.157   7.0019 1.792440 12.54000 
1 1 1    3   31   43 o   17.827   6.2581  -0.5138   3.8919   2.0874   17.599  -0.6476   3.9907   21.766   10.784   13.888   6.3523 7.878493 12.51617 
1 1 1    3   32    0 o   74.539   3.8026   56.734   7.9334   56.734   7.9334   56.734   7.9334   74.539   5.3777   74.539   5.3777 -0.000000 0.000000 
1 1 1    3   32    1 o  119.127   2.9595  143.907   6.8626  147.538   8.8143  138.317   10.935  121.149   3.6378  117.105   4.6691 4.044243 5.918977 
1 1 1    3   32    2 o  141.748   2.9881  201.585   8.2640  198.911   10.551  205.827   13.292  140.643   3.7510  142.853   4.6523 -2.210098 5.976103 
1 1 1    3   32    3 o   91.925   3.6950   84.965   6.7933   84.965   6.7933  ?   ?    91.925   3.6950  ?   ?       ?      ? 
1 1 1    3   32    4 o   54.316   5.3213   29.843   5.7806   29.843   5.7806  ?   ?    54.316   5.3213  ?   ?       ?      ? 
1 1 1    3   32    5 o  158.821   3.8182  253.778   12.128  253.778   12.128  ?   ?   158.821   3.8182  ?   ?       ?      ? 
1 1 1    3   32    6 o   41.070   5.5410   18.936   3.8962   20.466   4.5743   14.893   7.4361   44.989   5.0839   37.151   9.8470 7.837349 11.08192 
1 1 1    3   32    7 o   73.886   4.0059   56.920   5.0141   58.383   5.7746   52.437   10.109   76.161   3.7910   71.610   7.0581 4.551575 8.011795 
1 1 1    3   32    8 o  133.715   2.4782  181.014   6.5474  171.577   9.9158  188.310   8.7182  130.537   3.7981  136.894   3.1843 -6.357239 4.956339 
1 1 1    3   32    9 o   89.545   2.4703   80.416   4.3757   82.440   6.7398   78.941   5.7531   90.478   3.7246   88.612   3.2462 1.865944 4.940673 
1 1 1    3   32   10 o   24.495   4.8283   6.4192   2.4315   5.5314   3.9556   6.9585   3.0827   23.370   7.4890   25.621   6.0962 -2.250996 9.656541 
1 1 1    3   32   11 o   64.316   2.7365   41.698   3.4969   41.859   5.2593   41.570   4.6816   64.397   4.0835   64.236   3.6441 0.1614761 5.473018 
1 1 1    3   32   12 o   26.940   4.8082   7.7791   2.6301   5.8952   3.7607   9.5827   3.6796   23.818   7.2479   30.062   6.3200 -6.244396 9.616339 
1 1 1    3   32   13 o   94.661   2.5578   90.338   4.8413   91.299   6.7949   89.347   6.8995   95.182   3.5695   94.139   3.6645 1.042641 5.115647 
1 1 1    3   32   14 o   49.996   3.2271   25.416   3.2149   23.136   4.5768   27.637   4.5168   47.741   4.7934   52.252   4.3221 -4.510475 6.454261 
1 1 1    3   32   15 o  118.061   2.5448  140.690   6.0076  139.200   8.5508  142.142   8.4423  117.431   3.6408  118.691   3.5564 -1.260132 5.089515 
1 1 1    3   32   16 o   48.288   3.3549   24.169   3.1724   27.362   4.2815   20.283   4.7241   51.990   4.1176   44.585   5.2978 7.405315 6.709827 
1 1 1    3   32   17 o  123.855   2.5630  154.642   6.3425  164.375   9.1656  145.698   8.7859  127.600   3.5916  120.111   3.6574 7.488815 5.125997 
1 1 1    3   32   18 o  116.850   2.5517  137.902   5.9484  151.536   8.5396  125.053   8.2905  122.498   3.4856  111.202   3.7277 11.29573 5.103424 
1 1 1    3   32   19 o  151.358   2.6312  231.856   7.9625  238.424   11.256  225.276   11.266  153.530   3.6656  149.185   3.7758 4.344803 5.262421 
1 1 1    3   32   20 o   15.243   4.3060   0.7993   2.0427   2.7221   3.1020  -0.6728   2.7142   17.905   6.5887   12.581   5.5457 5.324014 8.611976 
1 1 1    3   32   21 o   77.855   2.6095   61.496   4.0322   71.359   5.7791   52.138   5.6288   84.014   3.4393   71.696   3.9255 12.31870 5.219056 
1 1 1    3   32   22 o   17.140   4.2757   2.0294   2.1065  -1.2579   3.1033   4.8382   2.8686   12.910   5.7900   21.370   6.2930 -8.459178 8.551371 
1 1 1    3   32   23 o   93.504   3.5649   88.716   6.6666   88.716   6.6666  ?   ?    93.504   3.5649  ?   ?       ?      ? 
1 1 1    3   32   24 o   53.663   4.5539   29.536   4.8875   29.536   4.8875  ?   ?    53.663   4.5539  ?   ?       ?      ? 
1 1 1    3   32   25 o   61.270   5.5634   40.662   6.7708   46.805   9.7551   34.952   9.4050   66.013   7.3888   56.526   8.3192 9.487347 11.12671 
1 1 1    3   32   26 o   53.945   5.5517   31.688   4.6855   31.527   5.2791   32.286   10.171   55.262   4.7764   52.627   10.024 2.635353 11.10341 
1 1 1    3   32   27 o   32.114   6.4247   7.4781   3.0554   5.8191   3.2380   20.952   9.2280   23.016   6.6568   41.212   10.991 -18.19608 12.84936 
1 1 1    3   32   28 f   70.727   4.5159   52.399   4.8887   51.807   5.3980   55.101   11.529   71.115   3.7952   70.338   8.1957 0.7767029 9.031835 
1 1 1    3   32   29 o   78.160   4.3014   59.385   5.6170   54.845   6.2974   77.055   12.423   72.784   4.3261   83.535   7.4360 -10.75072 8.602847 
1 1 1    3   32   30 o   23.007   5.8366   5.1894   2.7881   4.9949   3.0456   6.1956   6.9272   21.237   6.5347   24.776   9.6727 -3.539309 11.67319 
1 1 1    3   32   31 o   40.200   6.1197   15.969   3.4458   14.729   3.6843   24.626   9.7352   37.356   4.9313   43.043   11.202 -5.687084 12.23944 
1 1 1    3   32   32 o   16.055   4.2198   2.2952   1.8018   2.7996   2.7294   1.9056   2.3987   17.034   6.1889   15.075   5.7380 1.958383 8.439634 
1 1 1    3   32   33 o   36.399   3.9064   14.134   2.8173   15.772   4.3603   12.960   3.6913   38.083   5.7248   34.715   5.3166 3.367702 7.812763 
1 1 1    3   32   34 o   32.359   3.9786   11.883   2.4172   16.782   3.4485   7.1517   3.3890   39.937   4.3175   24.781   6.6841 15.15624 7.957244 
1 1 1    3   32   35 o   16.505   4.3531   2.4221   1.9815   1.1626   2.7308   3.8227   2.8797   14.336   5.9051   18.674   6.3975 -4.338405 8.706225 
1 1 1    3   32   36 o   40.861   4.6051   17.606   3.5275   23.921   6.4994   14.969   4.1999   45.044   7.2145   36.678   5.7254 8.366425 9.210250 
1 1 1    3   32   37 o   21.323   5.8919   4.0131   2.8996   8.0472   7.0087   3.1800   3.1850   24.948   9.7315   17.698   6.6451 7.250103 11.78386 
1 1 1    3   32   38 o   21.700   6.4916   4.8799   3.2041  -6.3180   17.202   5.2824   3.2612   22.464   11.055   20.937   6.8082 1.527325 12.98310 
1 1 1    3   32   39 o   14.040   6.3955   0.0000   0.0000  ?   ?   -0.8398   3.9798  ?   ?    14.040   6.3955      ?      ? 
1 1 1    3   32   40 o   27.967   7.3248   0.0000   0.0000  ?   ?    10.111   4.1456  ?   ?    27.967   7.3248      ?      ? 
1 1 1    3   32   41 o   17.362   6.8325   0.0000   0.0000  ?   ?    3.3114   3.4744  ?   ?    17.362   6.8325      ?      ? 
1 1 1    3   32   42 o   23.813   6.5019   8.7055   3.8864   2.0726   16.785   9.0812   3.9950   21.750   10.717   25.875   7.3653 -4.124590 13.00386 
1 1 1    3   33    0 o   18.628   7.2535   5.0591   5.4446   5.0591   5.4446   5.0591   5.4446   18.628   10.258   18.628   10.258 -0.000000 0.000000 
1 1 1    3   33    1 o   76.546   4.0127   60.725   5.6981   62.884   6.9492   56.293   9.9546   78.910   4.4032   74.182   6.7096 4.728729 8.025407 
1 1 1    3   33    2 o   70.582   4.7456   50.396   6.6991   50.396   6.6991  ?   ?    70.582   4.7456  ?   ?       ?      ? 
1 1 1    3   33    3 o   98.302   4.5727   97.688   8.9901   97.688   8.9901  ?   ?    98.302   4.5727  ?   ?       ?      ? 
1 1 1    3   33    4 o   56.952   3.3202   32.487   3.7225   34.634   5.8790   31.051   4.8094   58.458   5.0284   55.446   4.3369 3.011345 6.640343 
1 1 1    3   33    5 o   66.296   3.2325   43.624   4.2149   40.208   5.4072   48.914   6.7286   63.095   4.2849   69.496   4.8410 -6.401039 6.464993 
1 1 1    3   33    6 o   51.685   3.7413   26.628   3.8277   23.678   4.9963   30.820   5.9554   48.301   5.1720   55.069   5.4073 -6.767311 7.482527 
1 1 1    3   33    7 o   75.688   3.0571   56.999   4.5451   53.427   5.8252   62.557   7.2667   72.762   4.0029   78.615   4.6217 -5.853607 6.114180 
1 1 1    3   33    8 o   53.155   3.8530   31.352   3.7233   38.461   4.7791   20.373   5.9391   61.747   3.8699   44.562   6.6638 17.18509 7.706031 
1 1 1    3   33    9 f  127.216   2.6233  162.661   6.6636  151.855   9.1424  174.907   9.7329  122.719   3.7249  131.714   3.6947 -8.994316 5.246530 
1 1 1    3   33   10 o   24.079   5.4274   5.7577   2.8619   5.1366   3.5966   6.8298   4.7252   22.440   7.1361   25.718   8.1795 -3.277786 10.85487 
1 1 1    3   33   11 o   42.971   3.8110   18.376   3.2099   16.728   4.0819   21.047   5.1961   40.558   5.0321   45.383   5.7247 -4.825436 7.621951 
1 1 1    3   33   12 o   41.426   3.8353   17.222   3.1486   15.310   4.1282   19.880   4.8682   38.740   5.3282   44.113   5.5179 -5.372967 7.670502 
1 1 1    3   33   13 o   80.933   3.2917   68.777   5.0153   74.213   6.2819   59.221   8.3288   85.731   3.6637   76.134   5.4698 9.596878 6.583468 
1 1 1    3   33   14 o   98.040   3.0559   97.433   5.7670   97.448   7.2381   97.406   9.5435   98.230   3.6842   97.849   4.8766 0.3809509 6.111872 
1 1 1    3   33   15 o   51.750   3.7932   26.837   3.6836   25.857   4.4572   28.947   6.5426   50.471   4.4155   53.028   6.1689 -2.556961 7.586350 
1 1 1    3   33   16 o   36.095   5.1469   16.541   3.3078   20.190   3.9425   7.8653   6.0792   44.572   4.4226   27.618   9.2954 16.95347 10.29384 
1 1 1    3   33   17 o   55.303   4.1448   31.246   4.1671   30.909   4.9462   32.072   7.7350   55.120   4.4867   55.485   6.9704 -0.3644753 8.289539 
1 1 1    3   33   18 o   47.243   3.9686   23.585   3.5048   24.970   4.3365   20.976   5.9514   49.551   4.3758   44.935   6.6221 4.616226 7.937259 
1 1 1    3   33   19 o   27.538   5.3409   8.5921   3.0554   10.028   3.7962   5.9511   5.1483   30.552   6.4167   24.525   8.5396 6.027182 10.68170 
1 1 1    3   33   20 f   30.337   5.0485   10.839   3.0907   13.483   3.8288   5.8932   5.2365   36.220   5.2855   24.454   8.6031 11.76557 10.09696 
1 1 1    3   33   21 o   33.382   5.8071   13.106   3.3572   13.914   3.7296   9.6566   7.7078   36.770   5.0715   29.995   10.448 6.775270 11.61425 
1 1 1    3   33   22 o   43.735   5.8534   23.663   4.2854   26.602   5.0205   15.771   8.2264   50.822   4.9392   36.648   10.614 14.17466 11.70686 
1 1 1    3   33   23 o   61.516   3.7251   40.299   4.4429   46.355   5.9384   32.599   6.6959   67.233   4.4163   55.798   6.0001 11.43481 7.450150 
1 1 1    3   33   24 o   75.464   3.5481   60.324   5.2071   67.089   6.8895   51.312   7.9521   80.875   4.2593   70.052   5.6758 10.82323 7.096259 
1 1 1    3   33   25 o   45.665   5.1222   23.485   4.3537   30.591   6.0555   15.882   6.2640   54.075   5.5992   37.254   8.5788 16.82067 10.24432 
1 1 1    3   33   26 o   60.502   5.1986   42.099   5.8050   48.114   7.3566   32.174   9.4501   67.701   5.4332   53.302   8.8646 14.39880 10.39717 
1 1 1    3   33   27 o   48.246   3.0465   24.000   2.9273   21.179   4.0635   27.044   4.2205   45.236   4.4915   51.256   4.1171 -6.020332 6.092940 
1 1 1    3   33   28 o   12.067   3.6677  -0.9671   1.7202  -3.1142   2.3293   1.6087   2.5513   9.1892   4.4085   14.945   5.8629 -5.755933 7.335380 
1 1 1    3   33   29 o   35.611   4.3044   14.423   2.8671   19.322   3.9984   9.2367   4.1135   42.944   4.6553   28.278   7.2416 14.66616 8.608898 
1 1 1    3   33   30 o   47.909   5.9960   24.439   4.2644   23.061   4.6735   31.294   10.423   46.705   5.0032   49.113   10.898 -2.407806 11.99196 
1 1 1    3   33   31 o   18.302   4.3486   3.5673   1.9040   4.2413   2.5947   2.7810   2.8026   19.561   6.0341   17.043   6.2636 2.518326 8.697285 
1 1 1    3   33   32 o   20.150   4.5101   4.4884   2.2811   1.1546   3.5678   6.7934   2.9666   15.868   6.6572   24.432   6.0866 -8.564201 9.020248 
1 1 1    3   33   33 o   46.984   3.5749   23.899   3.3227   20.955   4.8229   26.558   4.5840   43.917   5.4910   50.051   4.5793 -6.133984 7.149897 
1 1 1    3   33   34 o   36.973   4.1072   15.356   2.9445   13.996   4.2674   16.591   4.0680   34.867   6.3550   39.079   5.2048 -4.212635 8.214398 
1 1 1    3   33   35 o   19.484   5.0232   4.1693   2.5433   4.2640   3.6702   4.0817   3.5276   19.657   7.1732   19.311   7.0339 0.3453197 10.04648 
1 1 1    3   33   36 o   29.962   6.7942   12.899   4.5651   10.477   9.1994   13.691   5.2582   27.062   10.945   32.862   8.0525 -5.799990 13.58847 
1 1 1    3   33   37 o   46.050   3.9549   23.502   3.5394   25.571   5.8007   22.274   4.4674   47.089   6.1593   45.011   4.9626 2.078362 7.909724 
1 1 1    3   33   38 o   18.523   5.0343   3.8231   2.6052   3.4783   4.1404   4.0491   3.3519   18.364   7.3778   18.683   6.8515 -0.3187332 10.06854 
1 1 1    3   33   39 o   23.562   4.7429   6.8713   2.5656   3.4083   3.5887   10.492   3.6694   17.849   6.9633   29.275   6.4414 -11.42589 9.485740 
1 1 1    3   33   40 o   19.234   5.2487   4.5087   3.2205  -1.8706   6.3357   6.7313   3.7397   16.038   7.5526   22.430   7.2905 -6.391401 10.49733 
1 1 1    3   33   41 o   17.192   5.4516   1.7703   3.3286   1.7672   7.4475   1.7710   3.7209   18.684   8.6010   15.701   6.7011 2.982605 10.90325 
1 1 1    3   34    0 o   67.255   3.5562   46.325   6.6895   46.325   6.6895   46.325   6.6895   67.255   5.0292   67.255   5.0292 -0.000000 0.000000 
1 1 1    3   34    1 o   67.674   4.1565   49.201   4.7329   42.080   9.4205   51.606   5.4740   63.827   7.3797   71.521   3.8268 -7.694218 8.312929 
1 1 1    3   34    2 o   72.246   4.3914   53.542   6.1461   52.902   9.9773   53.934   7.8022   71.686   6.9590   72.807   5.3582 -1.120613 8.782817 
1 1 1    3   34    3 o   40.984   5.7537   20.077   3.8398   13.599   7.9608   22.042   4.3835   35.335   10.504   46.633   4.7000 -11.29770 11.50745 
1 1 1    3   34    4 o   90.520   2.8852   82.520   5.1861   85.015   7.8657   80.602   6.8977   91.677   4.2899   89.363   3.8594 2.313950 5.770419 
1 1 1    3   34    5 o   95.536   2.8656   91.742   5.4199   95.612   8.3482   88.922   7.1259   97.207   4.2940   93.865   3.7958 3.342621 5.731219 
1 1 1    3   34    6 o   68.505   3.8167   46.322   5.0095   42.868   6.1541   53.104   8.6245   64.991   4.7345   72.019   5.9876 -7.027695 7.633317 
1 1 1    3   34    7 o  103.440   2.8649  108.572   5.8311  106.125   9.0407  110.315   7.6304  102.329   4.4174  104.551   3.6491 -2.221588 5.729738 
1 1 1    3   34    8 o   99.160   2.8812   99.284   5.6010  100.550   8.8656   98.443   7.2257   99.572   4.4519   98.747   3.6587 0.8248672 5.762385 
1 1 1    3   34    9 o   43.637   3.5068   19.189   2.9467   20.091   4.9251   18.687   3.6775   44.330   5.5550   42.944   4.2818 1.386471 7.013652 
1 1 1    3   34   10 o   36.847   3.8059   13.833   2.7990   14.300   4.1174   13.432   3.8164   37.407   5.5034   36.287   5.2586 1.119999 7.611883 
1 1 1    3   34   11 o   22.313   4.8799   5.0432   2.5514   2.4675   3.7265   7.3160   3.5006   18.500   7.1207   26.126   6.6744 -7.625784 9.759725 
1 1 1    3   34   12 o   63.943   2.8781   41.595   3.6638   44.504   5.0753   38.430   5.2946   66.335   3.8255   61.551   4.3010 4.784119 5.756146 
1 1 1    3   34   13 o   87.606   2.6859   77.916   4.6777   67.929   6.5937   88.035   6.6370   81.871   4.0268   93.340   3.5553 -11.46815 5.371740 
1 1 1    3   34   14 o   79.353   2.6691   63.772   4.2329   66.417   5.9762   61.109   5.9964   81.027   3.6878   77.679   3.8597 3.348358 5.338269 
1 1 1    3   34   15 f   45.742   3.3239   21.306   3.0238   21.139   4.0605   21.514   4.5304   45.585   4.4538   45.899   4.9352 -0.3139496 6.647789 
1 1 1    3   34   16 o   52.480   3.0547   28.147   3.1884   26.133   4.6463   29.940   4.3834   50.641   4.5875   54.319   4.0348 -3.678349 6.109408 
1 1 1    3   34   17 o   97.266   2.6187   95.830   5.0940   96.238   7.2351   95.429   7.1734   97.468   3.7115   97.063   3.6952 0.4050674 5.237364 
1 1 1    3   34   18 o   94.827   2.8282   91.541   5.2812   92.332   6.9106   90.431   8.1884   95.457   3.6197   94.197   4.3464 1.260063 5.656329 
1 1 1    3   34   19 o   73.414   3.6290   55.794   5.1818   56.773   6.6400   54.270   8.2869   74.506   4.4560   72.321   5.7292 2.184364 7.258086 
1 1 1    3   34   20 o   58.562   3.3234   35.168   3.8785   39.411   5.6034   31.266   5.3738   62.007   4.5184   55.118   4.8747 6.888428 6.646713 
1 1 1    3   34   21 o   65.277   3.2189   43.762   4.1991   41.665   5.9182   45.889   5.9590   63.665   4.6479   66.889   4.4544 -3.223255 6.437743 
1 1 1    3   34   22 o   22.704   4.5310   5.6670   2.1909   4.2724   3.2435   6.8374   2.9713   20.367   6.7897   25.042   6.0018 -4.675749 9.062073 
1 1 1    3   34   23 f   64.209   2.8420   42.180   3.6449   42.128   5.0278   42.238   5.2916   64.204   3.9155   64.213   4.1203 -0.8926392E-02 5.684057 
1 1 1    3   34   24 f   76.554   3.2124   59.751   4.7508   63.839   7.9071   57.442   5.9431   78.279   5.0505   74.829   3.9711 3.450050 6.424775 
1 1 1    3   34   25 o   85.589   2.8524   75.619   4.8146   77.546   6.3561   73.025   7.3746   87.083   3.6495   84.096   4.3847 2.987282 5.704736 
1 1 1    3   34   26 o   31.218   4.1513   10.660   2.4967   10.242   3.5395   11.074   3.5222   30.542   6.0086   31.895   5.7298 -1.353739 8.302637 
1 1 1    3   34   27 o   41.904   3.5984   18.652   2.9861   17.217   4.4239   19.853   4.0472   40.231   5.4981   43.576   4.6438 -3.345089 7.196853 
1 1 1    3   34   28 o   53.261   3.2075   29.682   3.4053   29.813   5.0263   29.571   4.6297   53.273   4.7175   53.250   4.3471 0.2256012E-01 6.415025 
1 1 1    3   34   29 o   27.045   4.4779   8.2518   2.3821   9.0315   3.4429   7.5359   3.2993   28.324   6.2457   25.766   6.4187 2.557306 8.955878 
1 1 1    3   34   30 o   81.647   3.3296   70.379   5.1644   71.207   8.7842   69.941   6.3844   81.296   5.4027   81.999   3.8930 -0.7031784 6.659119 
1 1 1    3   34   31 o   10.786   3.4264  -1.5512   1.6305  -3.4561   2.2454   0.5736   2.3715   8.6460   4.1866   12.925   5.4253 -4.279334 6.852841 
1 1 1    3   34   32 o   66.769   3.0936   47.189   4.0816   46.527   6.2364   47.684   5.3984   66.065   4.7199   67.472   4.0005 -1.407333 6.187143 
1 1 1    3   34   33 o   27.492   4.4771   8.8724   2.5713   12.658   3.6288   5.0553   3.6439   34.039   5.3304   20.945   7.1948 13.09356 8.954200 
1 1 1    3   34   34 o   41.442   4.1172   19.339   3.3647   20.233   4.4908   18.194   5.0803   42.971   5.2254   39.914   6.3641 3.057632 8.234480 
1 1 1    3   34   35 o   15.806   4.7111   0.9908   2.6624   2.9287   3.6136  -1.3102   3.9376   17.705   6.9679   13.908   6.3425 3.797106 9.422207 
1 1 1    3   34   36 o   36.606   4.6990   15.939   3.2915   14.795   4.3617   17.453   5.0165   35.264   6.4221   37.948   6.8614 -2.683990 9.397985 
1 1 1    3   34   37 o   19.385   4.7810   4.5694   2.5008   6.3300   3.0716   1.1070   4.3074   22.649   6.4617   16.120   7.0483 6.528942 9.562020 
1 1 1    3   34   38 o   33.667   4.7318   13.945   3.0482   13.523   4.0340   14.508   4.6537   33.469   6.2586   33.865   7.0985 -0.3964806 9.463577 
1 1 1    3   34   39 o   21.104   5.1738   5.8033   2.6657   4.9190   3.5814   6.9016   3.9915   19.677   7.0952   22.531   7.5320 -2.853704 10.34759 
1 1 1    3   34   40 o   22.148   4.9651   6.3484   2.4298   5.5278   3.1377   7.5774   3.8401   20.699   6.6737   23.597   7.3533 -2.897264 9.930228 
1 1 1    3   35    0 o   14.366   5.7579   2.8679   3.5637   2.8679   3.5637   2.8679   3.5637   14.366   8.1428   14.366   8.1428 -0.000000 0.000000 
1 1 1    3   35    1 o   54.088   3.8693   28.917   4.0337   26.485   4.9877   33.516   6.8580   51.024   4.8877   57.153   5.9997 -6.129078 7.738637 
1 1 1    3   35    2 o   56.897   3.4669   34.086   3.7936   24.693   5.5530   42.308   5.1949   49.126   5.6518   64.667   4.0166 -15.54124 6.933702 
1 1 1    3   35    3 o   58.639   3.0667   34.708   3.5780   30.073   4.9045   39.983   5.2315   54.440   4.5045   62.839   4.1626 -8.399391 6.133352 
1 1 1    3   35    4 o   37.954   4.5644   14.853   3.3305   16.146   5.2894   14.003   4.2871   38.936   7.0515   36.973   5.7976 1.963535 9.128871 
1 1 1    3   35    5 o   23.742   5.8144   5.3722   3.2623   5.6954   5.5197   5.1988   4.0442   24.687   8.8176   22.798   7.5816 1.888372 11.62884 
1 1 1    3   35    6 o   34.098   5.1969   12.676   3.4974   9.5045   5.2074   15.283   4.7204   29.633   8.4006   38.563   6.1203 -8.930145 10.39372 
1 1 1    3   35    7 o   66.820   3.5371   45.119   4.6956   53.112   6.9668   38.465   6.3563   72.243   4.8218   61.398   5.1762 10.84410 7.074139 
1 1 1    3   35    8 o  105.990   2.8323  113.422   5.9016  115.615   9.2750  111.931   7.6499  106.731   4.3451  105.249   3.6342 1.481514 5.664543 
1 1 1    3   35    9 o  102.192   2.8299  106.142   5.7000  103.774   8.7871  107.862   7.4895  101.085   4.3464  103.298   3.6252 -2.213341 5.659773 
1 1 1    3   35   10 o  100.521   2.7780  103.161   5.2760   99.874   9.0118  104.875   6.5079   99.072   4.5481  101.969   3.1911 -2.897263 5.555934 
1 1 1    3   35   11 o  107.749   2.7306  117.328   5.6783  118.584   9.3645  116.599   7.1409  108.026   4.3344  107.471   3.3222 0.5545502 5.461139 
1 1 1    3   35   12 o   83.208   3.0423   70.846   4.9881   67.219   7.6264   73.558   6.5942   81.207   4.6957   85.209   3.8694 -4.002357 6.084551 
1 1 1    3   35   13 o  103.736   2.9250  112.015   5.8986   94.002   8.9929  125.617   7.8145   96.009   4.6833  111.463   3.5054 -15.45356 5.849940 
1 1 1    3   35   14 o   54.980   3.3417   30.930   3.6597   29.959   5.3700   31.771   5.0010   54.115   4.9617   55.844   4.4776 -1.729256 6.683326 
1 1 1    3   35   15 o   14.772   4.3625   0.3586   2.2088  -1.0448   3.1823   1.6634   3.0683   13.306   5.9179   16.238   6.4112 -2.932240 8.724922 
1 1 1    3   35   16 f   65.581   3.0742   43.270   4.0038   50.392   6.0810   37.820   5.3195   70.284   4.3260   60.877   4.3691 9.407200 6.148407 
1 1 1    3   35   17 o   29.607   5.6012   10.266   3.5134   6.0409   5.7280   12.815   4.4484   24.834   8.9713   34.379   6.7089 -9.545668 11.20238 
1 1 1    3   35   18 o   56.540   4.1867   32.681   4.6591   37.125   7.4258   29.795   5.9835   59.517   6.2384   53.563   5.5855 5.953953 8.373442 
1 1 1    3   35   19 o  116.249   3.5592  141.703   7.3658  134.793   13.856  144.424   8.6964  113.357   6.1116  119.140   3.6496 -5.783470 7.118382 
1 1 1    3   35   20 f   25.837   5.1477   7.4703   2.7816   6.4684   4.2585   8.2158   3.6736   24.397   7.7658   27.278   6.7594 -2.881168 10.29549 
1 1 1    3   35   21 o   70.113   3.2630   50.640   4.5742   50.016   6.3752   51.302   6.5668   69.687   4.5742   70.540   4.6546 -0.8536987 6.526003 
1 1 1    3   35   22 o   27.287   4.7602   8.3484   2.5789   7.5708   3.8786   8.9646   3.4526   26.007   7.2107   28.566   6.2164 -2.558407 9.520397 
1 1 1    3   35   23 o   25.831   6.0857   5.8280   3.0046   11.167   7.1077   4.6663   3.3155   30.707   10.051   20.954   6.8646 9.752535 12.17144 
1 1 1    3   35   24 o   60.608   3.5615   38.929   4.2477   44.897   5.8726   32.382   6.1515   65.832   4.4603   55.383   5.5536 10.44944 7.122939 
1 1 1    3   35   25 o   24.350   4.7682   6.6903   2.4042   6.2941   3.3666   7.1026   3.4344   23.635   6.7720   25.064   6.7144 -1.429010 9.536393 
1 1 1    3   35   26 o   49.500   3.1276   25.507   3.0925   26.764   4.5116   24.393   4.2474   50.632   4.4552   48.367   4.3907 2.264923 6.255219 
1 1 1    3   35   27 o   84.160   2.9031   73.034   4.8268   76.874   7.5045   70.324   6.3038   85.824   4.3720   82.495   3.8207 3.329330 5.806235 
1 1 1    3   35   28 o   68.623   3.0326   48.742   4.1301   53.266   6.3331   45.394   5.4479   71.255   4.4440   65.992   4.1277 5.263069 6.065249 
1 1 1    3   35   29 o   50.103   3.9933   26.557   3.8456   24.841   4.7603   29.780   6.5245   48.301   4.9278   51.905   6.2851 -3.603844 7.986630 
1 1 1    3   35   30 o   30.131   4.7507   10.472   2.7767   11.037   4.1791   10.026   3.7153   30.732   6.9599   29.530   6.4680 1.202196 9.501315 
1 1 1    3   35   31 o   17.209   4.4959   2.7637   1.9828   2.1986   2.4722   3.7829   3.3201   15.515   5.8486   18.904   6.8300 -3.389337 8.991884 
1 1 1    3   35   32 o   49.059   3.2046   25.427   3.1230   21.876   4.1902   29.865   4.6841   45.175   4.6377   52.943   4.4238 -7.767895 6.409235 
1 1 1    3   35   33 o   49.486   3.3759   26.405   3.2912   26.718   5.1123   26.183   4.3011   49.417   5.1726   49.556   4.3397 -0.1381416 6.751888 
1 1 1    3   35   34 f   29.146   4.5982   10.113   2.6192   8.8872   3.6897   11.358   3.7186   27.087   6.8122   31.204   6.1781 -4.117207 9.196456 
1 1 1    3   35   35 o   22.344   4.6905   5.8125   2.2979   3.8861   3.0043   8.5283   3.5671   18.413   6.5124   26.276   6.7522 -7.862692 9.381026 
1 1 1    3   35   36 f   22.119   4.7264   6.2384   2.3845   7.7816   3.1125   4.0458   3.7099   25.364   6.1831   18.875   7.1500 6.489088 9.452709 
1 1 1    3   35   37 o   18.872   4.8353   4.2591   2.3204   4.1145   2.9886   4.4786   3.6819   18.515   6.5007   19.230   7.1597 -0.7157326 9.670551 
1 1 1    3   35   38 o   11.521   3.8023  -1.7679   2.1540  -2.0141   2.8994  -1.4647   3.2179   10.987   5.1570   12.054   5.5890 -1.067224 7.604689 
1 1 1    3   35   39 o   17.503   4.8706   3.2493   2.5133   1.9899   3.3406   4.8920   3.8153   15.502   6.4690   19.505   7.2829 -4.002894 9.741101 
1 1 1    3   36    0 o   17.986   7.3110   4.5316   5.8382   4.5316   5.8382   4.5316   5.8382   17.986   10.339   17.986   10.339 -0.000000 0.000000 
1 1 1    3   36    1 o   79.227   3.3878   62.983   5.3218   56.526   6.9895   71.891   8.2091   74.500   4.6909   83.953   4.8891 -9.452400 6.775562 
1 1 1    3   36    2 o   44.306   3.8202   20.194   3.3703   21.649   4.6808   18.627   4.8567   46.031   5.0844   42.580   5.7030 3.450768 7.640331 
1 1 1    3   36    3 o   49.783   3.3241   25.210   3.3067   26.108   4.8009   24.400   4.5610   50.616   4.7425   48.949   4.6590 1.667694 6.648116 
1 1 1    3   36    4 o   27.223   5.4026   7.9947   3.0665   7.2586   4.2939   8.7609   4.3809   26.041   7.7088   28.406   7.5714 -2.365549 10.80518 
1 1 1    3   36    5 o   87.764   2.6759   78.029   4.6933   75.472   6.6889   80.509   6.5871   86.321   3.8744   89.207   3.6920 -2.886307 5.351803 
1 1 1    3   36    6 o   42.473   3.6910   18.259   3.1179   20.725   4.7074   16.333   4.1618   44.997   5.2308   39.949   5.2089 5.047867 7.381971 
1 1 1    3   36    7 o  150.270   3.3043  230.027   9.9252  232.325   14.308  227.895   13.780  150.954   4.7391  149.587   4.6060 1.366913 6.608632 
1 1 1    3   36    8 o   78.162   3.4267   62.385   5.3216   62.141   7.9836   62.580   7.1389   77.932   5.1222   78.393   4.5533 -0.4613876 6.853418 
1 1 1    3   36    9 o   34.337   5.2264   12.381   3.4640   16.348   5.4064   9.6178   4.5117   38.983   7.2054   29.692   7.5724 9.290722 10.45273 
1 1 1    3   36   10 o   41.135   4.5689   17.955   3.5080   17.254   5.7721   18.366   4.4174   39.945   7.5012   42.325   5.2184 -2.379673 9.137858 
1 1 1    3   36   11 o  104.817   2.9788  109.746   6.0875  120.466   9.9539  103.341   7.6942  108.674   4.5797  100.959   3.8105 7.715027 5.957671 
1 1 1    3   36   12 o   98.795   2.6137   98.944   5.1636   99.394   7.2462   98.480   7.3599   99.036   3.6584   98.553   3.7340 0.4834290 5.227453 
1 1 1    3   36   13 o  151.920   2.6812  234.388   8.1441  227.179   11.482  241.686   11.553  149.540   3.8393  154.300   3.7437 -4.759872 5.362388 
1 1 1    3   36   14 o   87.038   3.0120   77.409   5.1584   77.161   8.0357   77.583   6.7274   86.753   4.6314   87.322   3.8521 -0.5690079 6.023939 
1 1 1    3   36   15 o   39.544   4.4491   16.736   3.3899   17.734   4.5530   15.493   5.0778   41.350   5.5054   37.737   6.9905 3.613640 8.898126 
1 1 1    3   36   16 o   33.962   5.1483   12.520   3.3909   10.119   4.5442   15.536   5.0937   30.173   7.5429   37.751   7.0090 -7.577730 10.29663 
1 1 1    3   36   17 o  132.032   2.6590  177.650   7.0185  184.778   10.004  170.740   9.8492  134.670   3.7142  129.394   3.8059 5.276505 5.317920 
1 1 1    3   36   18 o   57.579   3.1748   34.412   3.6106   36.654   4.8500   31.625   5.4076   59.850   4.0518   55.307   4.8888 4.543564 6.349556 
1 1 1    3   36   19 o   28.985   4.7001   9.2633   2.6784   10.821   3.8181   7.7537   3.7582   31.530   6.2774   26.439   6.9970 5.090675 9.400162 
1 1 1    3   36   20 o   71.921   2.8348   53.084   4.0776   53.071   5.7480   53.097   5.7853   71.918   3.9962   71.924   4.0218 -0.6141663E-02 5.669647 
1 1 1    3   36   21 o   38.257   3.9155   15.375   2.9915   16.570   4.3092   14.263   4.1562   39.729   5.4233   36.786   5.6491 2.942585 7.831033 
1 1 1    3   36   22 o   16.823   5.1477   0.2770   2.7755   1.5705   5.6060  -0.1430   3.1945   19.609   8.2911   14.037   6.1035 5.572207 10.29546 
1 1 1    3   36   23 o   19.158   4.1998   2.3649   2.4059   7.9601   3.3258  -3.7779   3.4847   26.671   6.3229   11.645   5.5294 15.02590 8.399622 
1 1 1    3   36   24 o   37.448   3.9554   14.362   2.8946   12.131   3.6497   18.142   4.7522   33.772   5.4035   41.124   5.7779 -7.351685 7.910887 
1 1 1    3   36   25 o   46.614   3.1695   22.669   2.9505   21.702   4.0413   23.772   4.3178   45.574   4.4338   47.653   4.5304 -2.078442 6.339047 
1 1 1    3   36   26 o   41.431   3.3052   18.064   2.7346   19.202   3.8736   16.934   3.8611   42.796   4.5256   40.066   4.8184 2.730030 6.610462 
1 1 1    3   36   27 o   23.323   4.5363   6.2061   2.1857   5.4838   3.0071   7.0151   3.1826   21.929   6.4385   24.718   6.3920 -2.789007 9.072618 
1 1 1    3   36   28 o   44.432   4.7370   23.565   3.7082   26.450   4.6110   18.284   6.2390   50.024   4.6087   38.839   8.2774 11.18571 9.473989 
1 1 1    3   36   29 o   33.735   4.0374   12.470   2.6562   14.098   3.9896   11.173   3.5598   35.968   5.5461   31.502   5.8688 4.465485 8.074768 
1 1 1    3   36   30 f   38.099   4.1820   16.180   3.1008   14.045   4.2330   18.654   4.5550   34.973   6.2798   41.225   5.5246 -6.251984 8.364039 
1 1 1    3   36   31 o   15.952   4.2585   2.2385   2.0300   3.8169   2.4880  -0.9049   3.5111   18.407   5.9435   13.496   6.1004 4.911180 8.517042 
1 1 1    3   36   32 o   46.925   3.2060   23.462   2.9892   24.928   4.5394   22.340   3.9719   48.077   4.7210   45.772   4.3388 2.304554 6.411899 
1 1 1    3   36   33 f   33.975   4.0994   13.204   2.6772   16.254   3.8532   10.357   3.7226   38.500   5.0042   29.451   6.4945 9.048862 8.198816 
1 1 1    3   36   34 o   23.437   4.9926   6.8528   2.5543   5.4895   3.4589   8.4881   3.7882   21.025   7.0115   25.849   7.1093 -4.824070 9.985129 
1 1 1    3   36   35 f   14.669   4.3730   1.1284   2.1815   0.4958   2.9016   1.9510   3.3087   13.503   5.8435   15.835   6.5075 -2.331432 8.746079 
1 1 1    3   36   36 o   19.549   4.6700   4.7596   2.3807   6.7875   3.1143   1.9084   3.6927   23.166   6.4738   15.931   6.7323 7.235069 9.339924 
1 1 1    3   36   37 o   14.913   4.3918   1.7234   2.1181   2.2064   2.5539   0.6589   3.7913   15.038   5.8726   14.787   6.5318 0.2505789 8.783599 
1 1 1    3   36   38 o   14.174   4.1411   1.5618   1.9021   1.4027   2.5868   1.7492   2.8065   13.796   5.7207   14.551   5.9889 -0.7550201 8.282135 
1 1 1    3   37    0 o   17.932   7.7768   3.4856   7.4114   3.4856   7.4114   3.4856   7.4114   17.932   10.998   17.932   10.998 -0.000000 0.000000 
1 1 1    3   37    1 o   85.519   2.9955   74.263   5.0684   74.854   7.7677   73.824   6.6883   85.716   4.5311   85.323   3.9194 0.3931351 5.991042 
1 1 1    3   37    2 o   99.096   2.6504   99.443   5.2500   94.977   7.3618  104.064   7.4890   96.814   3.8020  101.378   3.6936 -4.563469 5.300753 
1 1 1    3   37    3 o   68.935   2.9839   48.790   4.0707   43.073   5.9503   53.818   5.5810   65.003   4.5770   72.868   3.8296 -7.865074 5.967781 
1 1 1    3   37    4 f  120.526   2.9160  147.715   6.9049  148.338   8.9775  146.814   10.804  121.018   3.7092  120.035   4.5005 0.9826660 5.832024 
1 1 1    3   37    5 o   70.853   2.8424   50.944   4.0263   52.959   5.7595   49.018   5.6308   72.231   3.9869   69.475   4.0524 2.756752 5.684801 
1 1 1    3   37    6 o   38.536   4.0912   15.811   3.0069   12.673   4.3656   18.644   4.1476   34.376   6.5847   42.696   4.8572 -8.319698 8.182310 
1 1 1    3   37    7 o   94.230   2.6613   90.093   5.0123   93.022   7.0521   87.103   7.1253   95.808   3.6803   92.653   3.8451 3.154259 5.322583 
1 1 1    3   37    8 o   42.043   3.9740   18.331   3.3144   18.979   4.4655   17.536   4.9457   42.971   5.1960   41.116   6.0143 1.854710 7.948000 
1 1 1    3   37    9 o   36.879   4.2611   14.434   3.0429   12.635   4.3761   16.117   4.2340   34.225   6.6296   39.533   5.3550 -5.307674 8.522222 
1 1 1    3   37   10 o   70.147   3.2700   50.649   4.4888   49.290   7.0631   51.570   5.8139   69.169   5.1057   71.126   4.0870 -1.957275 6.540051 
1 1 1    3   37   11 o   75.396   3.2788   58.340   4.9427   57.579   7.0440   59.079   6.9374   74.884   4.7033   75.909   4.5696 -1.025200 6.557560 
1 1 1    3   37   12 o   92.787   4.2718   88.950   7.2804   92.602   13.300   87.387   8.6995   93.350   7.1237   92.223   4.7165 1.126717 8.543586 
1 1 1    3   37   13 o   73.514   4.9912   61.181   6.2751   49.389   11.859   65.766   7.3952   67.014   8.8483   80.015   4.6212 -13.00098 9.982337 
1 1 1    3   37   14 o   76.312   3.5972   60.753   5.4393   52.779   7.8168   68.239   7.5736   71.206   5.4889   81.418   4.6511 -10.21254 7.194449 
1 1 1    3   37   15 o   47.143   3.9711   22.732   3.5731   24.865   6.1395   21.639   4.3939   48.509   6.3282   45.778   4.7992 2.731224 7.942173 
1 1 1    3   37   16 o   47.973   4.6705   25.742   3.9832   21.602   6.8234   27.882   4.9059   43.960   8.0616   51.986   4.7184 -8.025875 9.340963 
1 1 1    3   37   17 o   52.256   3.3540   28.370   3.4886   30.558   4.8482   26.020   5.0237   54.459   4.4513   50.054   5.0183 4.404865 6.708012 
1 1 1    3   37   18 o   34.620   4.4535   12.967   3.0128   13.171   4.1485   12.740   4.3825   35.282   5.8791   33.958   6.6911 1.324192 8.906976 
1 1 1    3   37   19 o   68.931   2.9143   48.945   4.0111   50.281   5.5672   47.502   5.7841   69.976   3.9779   67.885   4.2602 2.091415 5.828634 
1 1 1    3   37   20 o   44.890   3.6008   21.033   3.2263   19.362   4.4306   22.920   4.7074   42.972   5.1552   46.807   5.0286 -3.834576 7.201552 
1 1 1    3   37   21 o   37.331   5.0718   14.895   3.4399   17.652   6.3145   13.732   4.1021   38.775   8.3802   35.886   5.7154 2.888283 10.14359 
1 1 1    3   37   22 o   19.789   4.7357   3.7054   2.3643   6.4229   3.5188   1.4688   3.1923   23.783   6.9591   15.795   6.4248 7.988197 9.471345 
1 1 1    3   37   23 o   31.701   4.5668   11.052   2.8464   8.1061   3.8405   14.642   4.2398   26.501   7.1007   36.901   5.7448 -10.40052 9.133617 
1 1 1    3   37   24 o   16.353   4.4763   1.9477   2.1540   0.5605   3.0168   3.3902   3.0764   14.316   6.0691   18.391   6.5814 -4.075077 8.952597 
1 1 1    3   37   25 o   39.435   3.7041   16.270   2.8753   14.526   3.6889   18.970   4.5895   36.927   4.9948   41.943   5.4712 -5.016064 7.408256 
1 1 1    3   37   26 o   17.974   4.2637   3.0586   2.1414   5.7716   2.7806  -0.8958   3.3570   22.543   6.0427   13.405   6.0168 9.137618 8.527395 
1 1 1    3   37   27 o   51.052   6.4858   31.568   5.9339   30.229   7.1049   34.657   10.790   51.651   6.8778   50.453   10.998 1.197994 12.97164 
1 1 1    3   37   28 o   24.772   5.3632   7.8261   3.1687   3.4181   5.3800   10.168   3.9210   20.164   8.2943   29.381   6.8017 -9.216679 10.72649 
1 1 1    3   37   29 o   27.572   5.0559   9.2325   2.9201   6.1684   4.1014   12.382   4.1585   22.658   7.6350   32.487   6.6298 -9.829082 10.11172 
1 1 1    3   37   30 o   28.853   4.5717   9.8262   2.5733   9.7396   3.7012   9.9073   3.5801   28.646   6.5929   29.061   6.3354 -0.4145317 9.143497 
1 1 1    3   37   31 o   28.309   4.4676   9.3733   2.4681   8.0975   3.3698   10.850   3.6250   26.078   6.4811   30.540   6.1508 -4.462515 8.935142 
1 1 1    3   37   32 o   21.054   4.5335   5.2610   2.0675   4.7427   2.7495   5.9355   3.1362   20.004   6.2198   22.104   6.5974 -2.100470 9.067013 
1 1 1    3   37   33 o   13.721   4.1871   0.5341   2.1332   1.5269   2.8320  -0.7678   3.2430   14.608   6.0149   12.833   5.8265 1.775057 8.374167 
1 1 1    3   37   34 o   29.120   4.4736   10.707   2.6108   13.939   3.5075   6.6910   3.9097   35.444   4.9480   22.796   7.4544 12.64787 8.947114 
1 1 1    3   37   35 f   26.081   4.8870   8.7856   2.6032   7.4521   3.5506   10.336   3.8281   23.812   6.9977   28.349   6.8238 -4.537352 9.774035 
1 1 1    3   37   36 o   20.242   4.7573   5.2390   2.2681   5.7285   3.0389   4.6234   3.4079   21.231   6.5264   19.253   6.9233 1.977125 9.514515 
1 1 1    3   37   37 o   32.710   4.1162   12.821   2.6109   10.467   3.5159   15.714   3.8985   28.774   6.2831   36.646   5.3191 -7.872427 8.232322 
1 1 1    3   38    0 o   43.757   4.4880   20.280   5.3591   20.280   5.3591   20.280   5.3591   43.757   6.3471   43.757   6.3471 -0.000000 0.000000 
1 1 1    3   38    1 o   89.354   3.0954   81.984   5.3890   79.744   8.5840   83.441   6.9234   88.115   4.8709   90.594   3.8211 -2.479790 6.190853 
1 1 1    3   38    2 o  158.860   2.7397  256.734   8.6998  245.887   12.243  267.797   12.365  155.426   3.9385  162.295   3.8093 -6.869019 5.479300 
1 1 1    3   38    3 o   30.369   5.2750   10.341   3.1985   11.881   4.3046   8.4424   4.7791   33.071   6.7418   27.668   8.1147 5.403324 10.54991 
1 1 1    3   38    4 o   83.264   2.7970   70.660   4.6525   69.652   6.7138   71.590   6.4531   82.652   4.0615   83.876   3.8468 -1.224709 5.594053 
1 1 1    3   38    5 f   72.865   2.8771   54.161   4.1879   57.558   5.9613   50.851   5.8847   75.157   3.9659   70.573   4.1692 4.583702 5.754183 
1 1 1    3   38    6 o   62.996   3.4550   39.546   4.2284   46.296   7.0488   35.752   5.2849   66.916   5.2668   59.075   4.4730 7.840992 6.909943 
1 1 1    3   38    7 o   32.662   5.1412   12.540   3.2972   7.7485   5.3817   15.420   4.1720   26.745   8.7459   38.579   5.4070 -11.83359 10.28232 
1 1 1    3   38    8 o   69.242   3.4355   50.781   4.5519   43.629   7.2776   55.377   5.8339   64.787   5.6165   73.697   3.9580 -8.910095 6.871059 
1 1 1    3   38    9 o   39.381   4.7316   16.537   3.6442   15.325   4.9774   17.936   5.3500   37.515   6.8915   41.248   6.4852 -3.732525 9.463138 
1 1 1    3   38   10 o   84.209   3.5325   71.219   5.4658   68.155   6.4909   78.686   10.134   81.689   3.9729   86.728   5.8422 -5.038300 7.065074 
1 1 1    3   38   11 o   64.829   3.9150   45.136   4.5019   46.897   5.3378   40.799   8.3787   67.746   3.9396   61.912   6.7666 5.834312 7.829916 
1 1 1    3   38   12 o  122.465   3.5864  151.588   7.8264  147.046   9.1318  164.155   15.190  120.038   3.8037  124.892   6.0812 -4.853806 7.172813 
1 1 1    3   38   13 o   20.196   4.9513   4.0083   2.5266   5.4419   3.3792   2.1908   3.8049   22.438   6.8789   17.955   7.1234 4.482702 9.902662 
1 1 1    3   38   14 o   78.195   2.7208   62.489   4.2535   60.747   5.9233   64.345   6.1120   77.072   3.8427   79.317   3.8529 -2.245186 5.441602 
1 1 1    3   38   15 o   42.758   3.5526   18.685   2.9804   14.246   3.9547   24.522   4.5344   36.869   5.3630   48.646   4.6606 -11.77663 7.105186 
1 1 1    3   38   16 o   29.432   5.7961   10.755   3.6264   5.8897   6.7063   12.766   4.3111   24.824   9.5529   34.039   6.5668 -9.215115 11.59228 
1 1 1    3   38   17 o   62.920   3.6408   42.887   4.3223   36.148   7.0567   46.934   5.4681   58.290   6.0531   67.550   4.0474 -9.260235 7.281586 
1 1 1    3   38   18 o   36.297   5.2114   14.023   3.4657   17.982   6.1783   12.205   4.1864   39.457   8.1073   33.136   6.5502 6.321556 10.42275 
1 1 1    3   38   19 f   61.583   3.6851   41.155   4.3407   35.467   6.9265   44.834   5.5701   57.423   6.0312   65.743   4.2363 -8.320644 7.370285 
1 1 1    3   38   20 o   64.836   3.5920   43.660   4.5108   47.567   7.4812   41.428   5.6543   66.693   5.6087   62.979   4.4890 3.713516 7.183931 
1 1 1    3   38   21 o   84.368   3.3470   75.513   5.3634   72.364   8.9976   77.248   6.6799   82.307   5.4659   86.430   3.8643 -4.123665 6.693946 
1 1 1    3   38   22 o   35.992   5.4085   16.953   3.7726   8.8110   6.3321   21.434   4.6974   27.097   9.4673   44.887   5.2324 -17.79025 10.81698 
1 1 1    3   38   23 o   29.185   4.7101   9.9112   2.7020   11.485   3.7300   8.1734   3.9193   32.000   6.0486   26.370   7.2217 5.630207 9.420117 
1 1 1    3   38   24 o   23.968   4.7781   6.7129   2.6397   2.8471   3.9091   9.9535   3.5790   18.334   7.2372   29.601   6.2405 -11.26644 9.556138 
1 1 1    3   38   25 o   12.424   3.9257  -0.7721   2.0119  -1.4435   2.9142  -0.1606   2.7810   11.941   5.4483   12.907   5.6533 -0.9667244 7.851316 
1 1 1    3   38   26 o   22.734   5.2700   6.8224   3.2152   9.0627   3.4193 -10.2819   9.4479   28.043   6.2571   17.424   8.4818 10.61937 10.54005 
1 1 1    3   38   27 o   16.327   4.8222   0.9943   2.4708   3.6369   4.4309  -0.1983   2.9766   19.483   7.7005   13.172   5.8068 6.310983 9.644499 
1 1 1    3   38   28 o   53.417   4.1011   30.573   4.1164   35.884   7.3740   28.169   4.9614   55.816   6.6056   51.018   4.8625 4.798630 8.202286 
1 1 1    3   38   29 o   47.882   3.2948   25.044   3.0949   28.906   4.2573   20.716   4.5070   52.258   4.0733   43.505   5.1798 8.753227 6.589552 
1 1 1    3   38   30 o   35.950   4.2174   14.574   2.8914   13.737   3.6777   15.928   4.6788   35.276   5.2127   36.624   6.6311 -1.347904 8.434709 
1 1 1    3   38   31 o   30.026   4.4802   10.705   2.5902   9.5921   3.4361   12.170   3.9422   28.258   6.2465   31.795   6.4243 -3.536564 8.960438 
1 1 1    3   38   32 o   8.6918   2.9923  -3.5433   1.6483  -2.9355   2.1253  -4.4608   2.6111   8.5144   4.1143   8.8693   4.3461 -0.3548574 5.984614 
1 1 1    3   38   33 f   24.930   4.0510   6.1667   2.2433   1.9063   2.7952   13.877   3.7603   14.996   6.0466   34.864   5.3927 -19.86803 8.101995 
1 1 1    3   38   34 o   27.849   4.9369   10.413   2.7692   11.733   3.5874   8.4660   4.3559   31.101   5.9806   24.597   7.8565 6.504519 9.873843 
1 1 1    3   38   35 o   23.166   5.3327   6.9690   2.6954   6.1358   3.2692   8.7374   4.7629   21.746   6.7864   24.586   8.2277 -2.839931 10.66538 
1 1 1    3   39    0 o  210.432   2.9915  448.647   17.789  448.647   17.789  448.647   17.789  210.432   4.2307  210.432   4.2307 -0.000000 0.000000 
1 1 1    3   39    1 o   42.593   4.1235   19.100   3.4762   20.139   4.6833   17.825   5.1875   44.050   5.3159   41.137   6.3052 2.912991 8.247035 
1 1 1    3   39    2 f   21.652   5.7975   4.0705   3.3288   4.1321   5.6857   4.0384   4.1062   22.502   8.7675   20.802   7.5877 1.700083 11.59497 
1 1 1    3   39    3 o   50.591   3.8353   26.300   3.8064   28.281   6.0844   25.026   4.8792   51.977   5.8530   49.206   4.9579 2.770313 7.670592 
1 1 1    3   39    4 o   70.137   3.2510   50.057   4.4844   53.765   7.1111   47.608   5.7781   72.119   4.9301   68.154   4.2390 3.964790 6.501923 
1 1 1    3   39    5 f  127.567   3.0110  166.674   7.5063  167.867   11.966  165.900   9.6385  127.606   4.6888  127.528   3.7790 0.7799530E-01 6.022067 
1 1 1    3   39    6 o   85.655   3.0663   75.807   5.1414   72.769   8.0491   77.901   6.6823   83.950   4.7940   87.361   3.8245 -3.411743 6.132653 
1 1 1    3   39    7 o   18.701   5.1277   2.5626   2.7895   3.8250   3.8945   1.2326   3.9975   20.255   7.3894   17.148   7.1111 3.106682 10.25531 
1 1 1    3   39    8 o  107.130   3.6968  121.108   6.9887  123.463   8.2129  114.927   13.305  110.030   3.7321  104.230   6.3825 5.800606 7.393566 
1 1 1    3   39    9 o   25.750   6.3268   6.4619   3.6439   5.5612   4.2588   8.9226   7.0396   23.017   7.7801   28.484   9.9792 -5.466394 12.65366 
1 1 1    3   39   10 o   43.655   5.6166   23.931   3.8945   26.422   4.4773   16.189   7.8941   50.649   4.4200   36.661   10.327 13.98763 11.23328 
1 1 1    3   39   11 f   53.922   3.5811   31.260   3.7181   35.593   4.8965   25.360   5.7140   58.831   4.1615   49.013   5.8291 9.817970 7.162152 
1 1 1    3   39   12 o   53.286   3.4733   29.501   3.6705   29.152   4.8758   29.956   5.5762   53.054   4.5952   53.518   5.2097 -0.4643135 6.946669 
1 1 1    3   39   13 o   19.299   5.3135   2.9741   2.9177   2.8632   3.8067   3.1321   4.5425   18.686   7.1960   19.913   7.8200 -1.226866 10.62708 
1 1 1    3   39   14 o   59.976   3.3334   37.261   3.9307   36.756   5.1001   37.999   6.1688   59.679   4.2730   60.274   5.1173 -0.5955238 6.666724 
1 1 1    3   39   15 o   61.728   3.2613   39.279   3.9690   37.550   5.1498   41.809   6.2292   60.239   4.2744   63.216   4.9269 -2.976406 6.522659 
1 1 1    3   39   16 o   18.562   5.2649   2.3711   2.9514   1.6315   3.8881   3.3766   4.5338   17.146   7.0517   19.977   7.8199 -2.830778 10.52980 
1 1 1    3   39   17 o   47.102   3.7451   23.265   3.5050   20.091   4.7041   27.228   5.2554   43.471   5.4106   50.732   5.1795 -7.261387 7.490120 
1 1 1    3   39   18 o   55.362   3.2183   32.085   3.5633   32.493   5.0435   31.678   5.0350   55.728   4.5251   54.996   4.5776 0.7321167 6.436652 
1 1 1    3   39   19 o   48.397   4.7980   28.301   4.0017   19.341   6.6385   33.415   5.0153   40.244   8.5099   56.549   4.4345 -16.30495 9.595980 
1 1 1    3   39   20 o   25.591   5.0208   7.5463   2.6956   9.1952   3.8746   5.9995   3.7527   28.243   6.9072   22.939   7.2887 5.303892 10.04166 
1 1 1    3   39   21 o   35.476   4.0974   13.531   2.8804   12.499   3.7772   14.966   4.4527   33.996   5.5554   36.956   6.0242 -2.960438 8.194719 
1 1 1    3   39   22 f   52.753   3.9294   29.755   4.0340   31.725   6.5721   28.564   5.1099   53.712   6.1179   51.794   4.9329 1.918922 7.858887 
1 1 1    3   39   23 o   32.011   5.3313   12.242   3.2217   12.030   5.5903   12.347   3.9422   30.987   8.6782   33.035   6.1953 -2.048218 10.66270 
1 1 1    3   39   24 o   20.134   5.4956   4.0125   3.0114   4.0808   5.2596   3.9792   3.6730   20.792   8.3311   19.476   7.1693 1.315088 10.99113 
1 1 1    3   39   25 o   34.278   7.4725   17.357   6.7479   26.805   9.0151   5.3191   10.176   44.131   10.377   24.425   10.755 19.70571 14.94496 
1 1 1    3   39   26 o   33.921   6.2451   16.981   4.1515   10.091   9.7951   18.490   4.5835   26.995   11.159   40.847   5.6106 -13.85237 12.49012 
1 1 1    3   39   27 o   43.762   6.2853   22.782   4.2955   28.148   9.9599   21.556   4.7610   43.293   11.360   44.231   5.3820 -0.9380455 12.57062 
1 1 1    3   39   28 o   16.382   5.0869   0.4889   2.8658   2.4453   5.5284  -0.2300   3.3512   19.014   8.1433   13.750   6.0987 5.264111 10.17385 
1 1 1    3   39   29 o   14.392   4.3871   0.6827   2.2771   0.3773   3.0245   1.0823   3.4600   13.658   5.9390   15.125   6.4587 -1.466269 8.774193 
1 1 1    3   39   30 o   21.199   4.8048   5.6573   2.3293   6.2643   3.0226   4.7696   3.6550   22.556   6.4020   19.842   7.1665 2.713926 9.609580 
1 1 1    3   39   31 o   27.720   4.4698   9.1751   2.4173   10.723   3.6575   7.9745   3.2211   29.825   6.3240   25.615   6.3186 4.210035 8.939668 
1 1 1    3   39   32 o   27.377   4.1456   9.1082   2.1974   9.4740   2.9843   8.6751   3.2475   28.316   5.4646   26.438   6.2356 1.878693 8.291183 
1 1 1    3   39   33 o   17.799   4.4408   2.3325   1.9916   0.2441   2.3678   7.3841   3.6826   12.015   5.2398   23.584   7.1713 -11.56853 8.881643 
1 1 1    3   39   34 o   28.264   4.6818   10.221   2.6017   9.4487   3.5957   11.069   3.7690   27.041   6.6793   29.488   6.5622 -2.447172 9.363547 
1 1 1    3   40    0 o  100.882   3.4237  104.276   9.7211  104.276   9.7211  104.276   9.7211  100.882   4.8419  100.882   4.8419 -0.000000 0.000000 
1 1 1    3   40    1 o   64.153   4.5006   43.748   5.5752   43.890   7.0502   43.510   9.1086   64.798   5.4402   63.509   7.1711 1.288300 9.001118 
1 1 1    3   40    2 o   23.194   6.5621   3.9888   4.2627   3.4122   5.0587   5.4011   7.9165   20.916   8.2402   25.471   10.215 -4.555466 13.12413 
1 1 1    3   40    3 o   59.963   3.9922   37.742   4.7861   37.172   6.6646   38.349   6.8775   59.519   5.5987   60.406   5.6927 -0.8867950 7.984497 
1 1 1    3   40    4 o   15.551   6.7414  -0.0286   3.8748  -0.0286   3.8748  ?   ?    15.551   6.7414  ?   ?       ?      ? 
1 1 1    3   40    5 o   57.671   3.9797   35.544   4.2070   36.494   5.0820   33.476   7.4995   59.523   4.2689   55.819   6.7177 3.703949 7.959310 
1 1 1    3   40    6 o   24.316   5.8162   6.3549   3.1894   6.5112   3.7773   5.9666   5.9530   24.206   7.2435   24.426   9.1019 -0.2193546 11.63242 
1 1 1    3   40    7 o   87.334   2.9927   77.641   5.1522   73.299   6.6677   84.075   8.1170   84.509   3.9450   90.159   4.5015 -5.649826 5.985471 
1 1 1    3   40    8 o   62.659   3.1114   40.550   3.8977   40.490   5.5851   40.607   5.4420   62.586   4.4620   62.732   4.3375 -0.1466942 6.222802 
1 1 1    3   40    9 o   20.056   5.5160   3.3233   3.1604   4.0741   3.9746   2.0324   5.2115   20.526   7.4673   19.585   8.1205 0.9404964 11.03191 
1 1 1    3   40   10 o   54.787   4.8179   31.518   5.1390   28.506   6.4510   36.751   8.5014   51.642   6.2459   57.932   7.3374 -6.289906 9.635774 
1 1 1    3   40   11 o   82.397   3.6878   67.660   5.5352   62.759   6.4978   80.625   10.568   77.963   4.1673   86.831   6.0855 -8.868355 7.375585 
1 1 1    3   40   12 o   77.224   3.1748   60.806   4.8239   55.620   6.1915   68.816   7.6949   73.289   4.2241   81.160   4.7406 -7.870956 6.349504 
1 1 1    3   40   13 f   32.953   5.0991   12.197   3.2611   10.205   4.3392   14.782   4.9434   29.775   7.3267   36.131   7.0937 -6.355768 10.19810 
1 1 1    3   40   14 o   31.747   5.8539   12.789   3.5186   13.869   3.9483   8.6194   7.7555   36.085   5.4709   27.408   10.351 8.677246 11.70783 
1 1 1    3   40   15 o   33.682   4.9121   13.343   3.1957   15.818   4.1938   9.9158   4.9347   38.503   5.4460   28.860   8.1765 9.643682 9.824203 
1 1 1    3   40   16 o   78.070   4.5326   70.209   5.7339   73.557   6.5677   59.477   11.758   84.317   3.8946   71.822   8.1859 12.49571 9.065126 
1 1 1    3   40   17 o   21.401   5.2165   4.8295   2.8039   6.7514   3.9434   2.8644   3.9875   24.196   7.4338   18.606   7.3204 5.590605 10.43309 
1 1 1    3   40   18 o   25.097   5.7415   7.7377   3.4634   3.9340   6.0179   9.6217   4.2351   21.608   8.8107   28.586   7.3641 -6.978067 11.48294 
1 1 1    3   40   19 o   80.340   3.0772   66.870   4.8877   61.921   6.3624   73.995   7.6346   76.953   4.1340   83.727   4.5592 -6.774643 6.154354 
1 1 1    3   40   20 o   41.492   4.1224   19.443   3.2032   21.851   4.2149   16.152   4.9283   45.457   4.6361   37.527   6.8179 7.930260 8.244859 
1 1 1    3   40   21 o   24.459   4.9472   6.8020   2.6229   4.5456   3.5284   9.5889   3.9214   20.325   7.0704   28.593   6.9215 -8.268295 9.894320 
1 1 1    3   40   22 o   71.357   3.8003   55.693   5.3118   57.273   6.9349   53.451   8.2623   73.232   4.7349   69.482   5.9456 3.749794 7.600613 
1 1 1    3   40   23 o   24.292   5.2566   6.9501   2.8566   9.4369   4.2605   4.9190   3.8503   27.772   7.4959   20.813   7.3714 6.958416 10.51313 
1 1 1    3   40   24 o   20.682   5.6416   3.7968   2.8693   2.7633   3.2675   7.2787   5.9974   17.197   6.6577   24.167   9.1097 -6.969727 11.28322 
1 1 1    3   40   25 o   26.833   4.8217   8.6177   2.7067   12.088   3.9207   5.4578   3.7414   32.214   6.3103   21.451   7.2922 10.76366 9.643457 
1 1 1    3   40   26 o   36.816   4.8169   17.429   3.2797   10.139   5.0820   22.632   4.2936   27.849   8.4157   45.783   4.6890 -17.93377 9.633819 
1 1 1    3   40   27 o   24.085   5.0101   7.2298   2.5713   7.0114   3.8176   7.4112   3.4788   23.627   7.3255   24.544   6.8368 -0.9173622 10.02019 
1 1 1    3   40   28 o   19.474   5.5292   3.6687   3.0283   6.2245   5.6296   2.6280   3.5923   22.016   8.6868   16.931   6.8431 5.085455 11.05836 
1 1 1    3   40   29 o   18.543   5.3138   3.3169   2.9251   4.1813   5.0865   2.8899   3.5754   19.803   8.0917   17.284   6.8900 2.519413 10.62769 
1 1 1    3   40   30 o   44.864   4.3033   23.609   3.6479   24.414   6.2341   23.190   4.4985   44.257   7.0431   45.471   4.9466 -1.214367 8.606611 
1 1 1    3   40   31 o   18.546   5.1390   3.5965   2.3691   5.4434   5.2479   3.1238   2.6550   20.484   8.2743   16.608   6.0971 3.876360 10.27808 
1 1 1    3   40   32 o   28.705   5.1560   13.597   3.3295   3.5898   7.8050   15.823   3.6812   19.993   9.0632   37.417   4.9192 -17.42396 10.31209 
1 1 1    3   40   33 o   27.804   6.6283   13.000   4.3453   12.808   5.5789   13.296   6.9286   28.478   8.8608   27.130   9.8602 1.348022 13.25660 
1 1 1    3   41    0 o  110.098   3.2380  124.075   10.045  124.075   10.045  124.075   10.045  110.098   4.5792  110.098   4.5792 -0.000000 0.000000 
1 1 1    3   41    1 o   51.459   5.1810   30.730   4.3819   32.517   5.1334   25.934   8.4119   55.989   4.5843   46.930   9.2928 9.059452 10.36201 
1 1 1    3   41    2 o   21.259   5.5989   0.6543   3.4863  -3.8610   4.2403   10.074   6.1244   13.241   6.2188   29.277   9.3123 -16.03657 11.19785 
1 1 1    3   41    3 o   28.813   6.6202   9.5497   4.3543   8.0942   5.7965   11.435   6.5967   26.727   9.0767   30.898   9.6395 -4.171452 13.24032 
1 1 1    3   41    4 f   74.362   2.8952   57.008   4.3045   55.077   6.0565   58.979   6.1189   73.062   4.1447   75.662   4.0436 -2.599823 5.790444 
1 1 1    3   41    5 o   23.254   5.6798   5.8839   3.1373   6.3883   3.7900   4.7857   5.5918   23.864   7.2788   22.643   8.7211 1.221035 11.35952 
1 1 1    3   41    6 o   49.303   4.1563   26.381   3.9157   27.669   4.9546   24.239   6.3908   51.446   4.8153   47.159   6.7758 4.287289 8.312577 
1 1 1    3   41    7 o   19.083   5.4559  -0.5157   3.2269  -3.7054   3.8222   7.3980   6.0206   12.425   5.8557   25.741   9.2075 -13.31576 10.91178 
1 1 1    3   41    8 o   26.490   5.4288   9.2376   3.4018   11.838   3.8511  -0.0000   7.2578   32.740   6.1085   20.240   8.9763 12.49968 10.85765 
1 1 1    3   41    9 o   33.561   6.6744   13.220   3.9366   12.974   4.3221   14.421   9.5354   34.037   6.5841   33.085   11.612 0.9521408 13.34883 
1 1 1    3   41   10 o   20.782   6.0533   3.3248   3.6917   4.3646   4.1006  -1.1224   8.4805   20.758   7.5815   20.806   9.4387 -0.4791451E-01 12.10657 
1 1 1    3   41   11 o   14.406   6.4084  -0.7396   3.7333  -0.7396   3.7333  ?   ?    14.406   6.4084  ?   ?       ?      ? 
1 1 1    3   41   12 o   14.482   6.3006   0.0076   3.4077   0.0076   3.4077  ?   ?    14.482   6.3006  ?   ?       ?      ? 
1 1 1    3   41   13 o   69.267   4.4768   46.247   5.0045   42.315   5.5346   63.874   11.719   63.689   4.3450   74.845   7.8286 -11.15599 8.953547 
1 1 1    3   41   14 o   26.150   6.3885   7.8492   3.6634   7.9062   4.1303   7.6388   7.9322   26.003   7.5173   26.297   10.332 -0.2936192 12.77708 
1 1 1    3   41   15 o   22.821   5.9184   5.9396   3.3007   7.0206   3.5421  -1.1897   9.0966   24.609   6.9130   21.034   9.6083 3.574917 11.83677 
1 1 1    3   41   16 o   42.149   6.2309   24.368   4.3097   26.447   4.8709   16.874   9.2478   49.863   4.8842   34.434   11.465 15.42910 12.46172 
1 1 1    3   41   17 o   49.755   5.8370   28.640   5.4191   26.699   6.6945   32.329   9.2299   48.698   6.8734   50.811   9.4359 -2.112446 11.67391 
1 1 1    3   41   18 o   27.637   6.8278   8.7563   3.8686   8.2917   4.2330   11.111   9.5310   26.313   7.6114   28.960   11.338 -2.646894 13.65562 
1 1 1    3   41   19 o   35.809   6.5694   14.731   3.7378   13.961   4.0364   19.360   9.9022   35.739   5.6471   35.879   11.863 -0.1398697 13.13879 
1 1 1    3   41   20 o   22.743   6.8338   3.3490   3.9936   2.2093   4.3186   10.078   10.493   17.864   7.3986   27.621   11.492 -9.757139 13.66767 
1 1 1    3   41   21 o   23.168   6.1332   6.5429   3.5888   7.5784   3.8413  -0.5635   10.063   24.999   7.2570   21.337   9.8894 3.661840 12.26637 
1 1 1    3   41   22 o   38.555   6.4467   18.034   3.6503   17.433   3.9191   21.967   10.030   40.129   4.8831   36.981   11.933 3.148075 12.89337 
1 1 1    3   41   23 f   12.645   4.4794  -4.2717   2.3264  -4.2353   2.4623  -4.5740   7.1000   8.6945   4.2510   16.596   7.8860 -7.901118 8.958770 
1 1 1    3   41   24 o   34.983   6.3652   17.432   4.0576   18.181   4.4648   13.880   9.7251   40.462   5.5173   29.505   11.473 10.95672 12.73039 
1 1 1    3   41   25 o   25.446   6.5188   6.2014   3.5882   3.8314   3.9967   16.049   8.1470   18.995   7.3611   31.898   10.761 -12.90289 13.03759 
1 1 1    3   41   26 o   48.802   5.7698   28.993   4.3284   27.782   4.8391   33.837   9.6795   50.172   4.8225   47.431   10.484 2.741615 11.53963 
1 1 1    3   41   27 o   37.735   6.5755   17.577   3.8957   16.191   4.2289   25.346   10.013   37.664   5.6139   37.806   11.893 -0.1412811 13.15097 
1 1 1    3   41   28 o   22.929   5.2177   7.5284   3.4172   10.627   3.8864  -3.0300   7.1745   29.167   6.7841   16.690   7.9292 12.47749 10.43533 
1 1 1    3   41   29 o   16.938   5.1184   2.4893   2.8549   3.3615   3.1299  -1.8286   6.9643   17.231   6.5556   16.645   7.8624 0.5857620 10.23690 
1 1 1    3   41   30 o   21.129   5.5320   5.5977   2.7644   5.3097   3.1117   6.6761   6.0211   20.441   6.6503   21.817   8.8423 -1.375500 11.06399 
1 1 1    3   41   31 o   20.993   5.7506   2.7788   2.7637   0.6040   3.0185   14.056   6.8735   13.496   5.9006   28.490   9.8723 -14.99419 11.50129 
1 1 1    3   42    0 o   11.972   5.4166   0.8964   3.9771   0.8964   3.9771   0.8964   3.9771   11.972   7.6602   11.972   7.6602 -0.000000 0.000000 
1 1 1    3   42    1 o   18.350   5.6825   0.0547   3.6867   2.4926   6.6597  -1.0225   4.4268   21.251   9.0137   15.448   6.9221 5.802608 11.36491 
1 1 1    3   42    2 o   41.270   6.3890   20.991   4.6733   18.998   9.1111   21.703   5.4440   37.749   11.240   44.790   6.0773 -7.041229 12.77807 
1 1 1    3   42    3 o   16.959   5.4738  -2.3859   4.0266  -0.0000   6.4540  -3.9066   5.1524   19.161   8.4855   14.756   6.9170 4.404809 10.94753 
1 1 1    3   42    4 o   19.294   5.6027   2.2963   3.6032  -3.2079   6.7269   4.5110   4.2670   17.541   8.1129   21.046   7.7292 -3.505428 11.20535 
1 1 1    3   42    5 o   50.221   5.0799   0.0000   0.0000  ?   ?    26.697   5.1023  ?   ?    50.221   5.0799      ?      ? 
1 1 1    3   42    6 o   42.028   4.1689   18.937   3.4885   20.406   5.2433   17.769   4.6729   43.404   6.0400   40.651   5.7477 2.753853 8.337719 
1 1 1    3   42    7 o   49.608   5.1954   27.392   5.0672   29.053   7.9993   26.279   6.5486   50.398   7.9361   48.817   6.7073 1.581226 10.39084 
1 1 1    3   42    8 o   24.985   5.3201   7.3011   3.0544   9.7759   4.0930   4.1909   4.5884   29.112   7.0865   20.859   7.9370 8.252960 10.64020 
1 1 1    3   42    9 o   26.772   5.5021   8.8023   3.4168   11.921   4.3684   3.8879   5.4837   32.257   6.9690   21.286   8.5161 10.97083 11.00412 
1 1 1    3   42   10 o   62.674   3.3460   40.079   4.1080   35.199   5.2065   48.128   6.6863   57.939   4.4931   67.409   4.9595 -9.470154 6.692088 
1 1 1    3   42   11 o   23.156   5.4783   6.1962   2.9843   6.7627   3.8372   5.3290   4.7475   24.094   7.3191   22.217   8.1534 1.876444 10.95664 
1 1 1    3   42   12 o   23.095   5.7507   5.9394   3.1666   5.6387   3.8645   6.5538   5.5246   22.229   7.4112   23.961   8.7952 -1.732136 11.50136 
1 1 1    3   42   13 o   30.575   4.8984   11.082   2.9530   12.541   3.8172   8.9057   4.6604   34.014   5.6111   27.137   8.0307 6.877460 9.796775 
1 1 1    3   42   14 o   21.130   5.3206   4.7996   2.8315   4.0298   3.8334   5.7239   4.2004   19.827   7.3207   22.434   7.7229 -2.606646 10.64121 
1 1 1    3   42   15 o   47.387   3.8222   23.668   3.5767   20.319   4.6404   28.571   5.6141   43.397   5.3465   51.376   5.4637 -7.979595 7.644410 
1 1 1    3   42   16 o   48.135   4.3902   26.290   4.1064   21.257   6.0716   30.532   5.5749   43.100   7.0436   53.171   5.2424 -10.07140 8.780420 
1 1 1    3   42   17 o   25.325   4.4679   6.8580   3.2380  -3.5614   4.9582   14.606   4.2756   14.319   6.7250   36.331   5.8841 -22.01293 8.935783 
1 1 1    3   42   18 o   20.644   5.4826   4.2961   3.1883   6.7579   4.5754   1.9723   4.4453   23.581   8.0641   17.708   7.4301 5.872597 10.96522 
1 1 1    3   42   19 o   25.637   5.1905   8.7046   3.2181   12.015   3.9832   2.4827   5.4610   32.100   6.4312   19.175   8.1488 12.92541 10.38093 
1 1 1    3   42   20 o   22.708   4.9992   6.0051   2.5564   4.2980   3.4141   8.1835   3.8568   19.560   6.9399   25.855   7.1975 -6.294893 9.998342 
1 1 1    3   42   21 o   46.027   3.7212   22.986   3.3966   21.280   4.4670   25.324   5.2296   44.185   5.0550   47.870   5.4623 -3.685310 7.442398 
1 1 1    3   42   22 o   16.413   4.6016   2.2728   2.2515   1.7131   3.0512   2.9420   3.3361   15.414   6.2775   17.412   6.7300 -1.998402 9.203267 
1 1 1    3   42   23 o   16.281   5.1031   0.6625   2.9190   0.4105   3.3760   1.4087   5.8099   14.320   6.2508   18.242   8.0681 -3.921545 10.20621 
1 1 1    3   42   24 o   33.079   4.7639   14.217   3.1920   21.149   4.4292   6.7258   4.6042   43.531   5.0873   22.626   8.0560 20.90529 9.527892 
1 1 1    3   42   25 o   21.867   5.1191   5.9330   2.7339   8.2327   3.8690   3.6396   3.8635   25.315   7.2618   18.420   7.2171 6.894770 10.23815 
1 1 1    3   42   26 o   15.980   4.5651   2.2340   2.2570   2.3843   3.1542   2.0762   3.2310   16.140   6.4581   15.820   6.4540 0.3205986 9.130271 
1 1 1    3   42   27 o   17.860   4.9734   3.5910   2.6052   3.3170   4.0251   3.7885   3.4176   17.725   7.2129   17.996   6.8493 -0.2716789 9.946763 
1 1 1    3   42   28 o   34.612   4.5316   14.924   3.0086   10.586   4.2394   19.326   4.2704   28.119   7.4270   41.106   5.1945 -12.98701 9.063236 
1 1 1    3   42   29 o   26.455   5.0407   9.2817   2.7218   8.9531   3.7120   9.6638   4.0029   26.080   6.9777   26.831   7.2765 -0.7505569 10.08141 
1 1 1    3   43    0 o   11.974   5.6070  -0.1036   4.7640  -0.1036   4.7640  -0.1036   4.7640   11.974   7.9295   11.974   7.9295 -0.000000 0.000000 
1 1 1    3   43    1 o   40.011   4.9002   18.368   3.7414   13.676   5.3122   22.987   5.2702   33.885   7.9642   46.137   5.7114 -12.25201 9.800438 
1 1 1    3   43    2 o   30.599   6.2611   11.219   4.0228   14.211   6.2964   9.1548   5.2293   33.737   9.1156   27.462   8.5855 6.275129 12.52217 
1 1 1    3   43    3 o   33.787   5.3676   13.498   3.5481   11.747   5.0564   15.196   4.9801   31.260   8.0427   36.314   7.1104 -5.054083 10.73515 
1 1 1    3   43    4 o   33.452   6.1375   13.729   4.1799   11.215   5.7644   16.517   6.0699   30.003   8.9422   36.902   8.4090 -6.899210 12.27491 
1 1 1    3   43    5 o   23.443   6.6930   4.8363   4.1751   7.5118   8.9568   4.0935   4.7191   26.249   10.734   20.637   7.9986 5.612583 13.38605 
1 1 1    3   43    6 o   30.881   5.9637   11.344   4.0187   6.4817   5.4089   17.335   6.0043   23.842   8.7074   37.920   8.1512 -14.07823 11.92730 
1 1 1    3   43    7 o   58.060   3.8393   36.251   4.4497   38.204   6.5448   34.573   6.0679   59.451   5.5044   56.669   5.3538 2.781437 7.678671 
1 1 1    3   43    8 o   57.259   4.8417   34.567   5.0789   43.111   9.6352   31.280   5.9766   60.761   7.9287   53.756   5.5589 7.004959 9.683313 
1 1 1    3   43    9 o   17.628   5.2561   1.0135   3.0194  -0.3443   3.6902   3.7635   5.2519   14.561   6.4363   20.695   8.3114 -6.134683 10.51217 
1 1 1    3   43   10 o   20.296   5.3177   3.1704   3.1435  -0.5140   4.2473   7.6332   4.6745   15.370   6.8363   25.223   8.1471 -9.852710 10.63537 
1 1 1    3   43   11 o   17.986   5.1958   1.9176   3.1162   4.2023   4.1885  -0.9147   4.6636   20.273   7.6188   15.699   7.0669 4.574387 10.39166 
1 1 1    3   43   12 o   25.757   5.6656   8.1008   3.2354   8.5857   4.3911   7.5250   4.7853   26.604   7.7706   24.910   8.2470 1.693605 11.33114 
1 1 1    3   43   13 o   18.649   5.5437  -0.0564   3.6375  -3.8960   4.5730   6.5577   6.0019   13.505   6.3762   23.792   9.0705 -10.28796 11.08736 
1 1 1    3   43   14 f   30.003   5.9625   11.423   3.7284   11.877   5.2641   10.966   5.2816   30.661   8.3574   29.346   8.5063 1.315351 11.92491 
1 1 1    3   43   15 o   48.122   7.0414   0.0000   0.0000  ?   ?    26.893   6.7770  ?   ?    48.122   7.0414      ?      ? 
1 1 1    3   43   16 o   23.025   5.7942   6.3114   3.3931   4.8644   4.6638   7.9387   4.9456   21.012   7.9999   25.038   8.3840 -4.026583 11.58838 
1 1 1    3   43   17 o   37.191   5.0410   16.840   3.6074   19.582   4.8772   13.527   5.3604   41.833   5.8293   32.549   8.2260 9.283447 10.08204 
1 1 1    3   43   18 o   84.412   3.4060   77.222   5.7341   73.748   8.2789   80.425   7.9496   82.295   5.0300   86.528   4.5936 -4.233345 6.811935 
1 1 1    3   43   19 o   26.383   5.3730   8.6035   3.2165   12.621   4.6017   4.7655   4.4976   32.094   7.3274   20.672   7.8603 11.42176 10.74594 
1 1 1    3   43   20 o   33.122   5.1381   13.543   3.3208   11.651   4.6605   15.494   4.7329   30.323   7.6742   35.921   6.8342 -5.598164 10.27621 
1 1 1    3   43   21 o   17.211   4.8928   2.5460   2.6828   4.0979   3.5302   0.4242   4.1277   18.997   7.0229   15.426   6.8145 3.570761 9.785620 
1 1 1    3   43   22 o   66.389   5.8396   59.914   6.3459   65.548   7.6358   47.333   11.410   76.734   4.9755   56.044   10.566 20.69078 11.67924 
1 1 1    3   43   23 o   28.999   5.3929   10.984   3.2164   13.122   4.5649   8.8759   4.5326   32.240   7.2551   25.759   7.9812 6.481340 10.78589 
1 1 1    3   43   24 o   34.918   4.9457   15.246   3.3266   15.101   4.5536   15.412   4.8715   34.980   6.7497   34.856   7.2305 0.1247025 9.891338 
1 1 1    3   43   25 o   19.783   5.3026   3.5972   3.1109  -0.1365   4.0084   9.2516   4.9329   14.382   6.5086   25.183   8.3732 -10.80107 10.60530 
1 1 1    3   43   26 o   16.317   4.8256   2.1458   2.7042   3.4046   3.5964   0.5084   4.1018   17.583   6.9413   15.050   6.7055 2.532258 9.651197 
1 1 1    3   43   27 o   34.312   4.6437   14.360   3.1008   18.416   4.7528   11.355   4.0915   39.128   6.0734   29.495   7.0263 9.633060 9.287375 
1 1 1    3   44    0 o   57.824   3.7876   35.554   6.0954   35.554   6.0954   35.554   6.0954   57.824   5.3565   57.824   5.3565 -0.000000 0.000000 
1 1 1    3   44    1 o   52.851   4.0253   30.296   4.2387   29.264   5.7154   31.556   6.3186   52.000   5.4956   53.701   5.8832 -1.700615 8.050681 
1 1 1    3   44    2 o   44.033   4.4364   21.510   3.8741   18.407   5.4294   24.727   5.5294   40.487   6.7051   47.578   5.8109 -7.091152 8.872704 
1 1 1    3   44    3 f   37.353   5.2160   16.206   3.8050   21.797   5.5912   11.382   5.1931   44.323   6.3074   30.383   8.3094 13.93934 10.43209 
1 1 1    3   44    4 o   22.963   5.5980   5.6087   3.1227   3.6388   4.0043   8.6659   4.9885   19.372   7.4020   26.554   8.4002 -7.181265 11.19607 
1 1 1    3   44    5 o   19.217   5.9728   0.5856   3.7056  -0.5257   4.1938   4.5420   7.9132   15.222   6.7812   23.211   9.8343 -7.988843 11.94559 
1 1 1    3   44    6 o   30.807   5.9400   12.372   4.0944   6.6051   6.2378   16.737   5.4271   24.042   9.2232   37.571   7.4878 -13.52979 11.88000 
1 1 1    3   44    7 f   19.990   5.4166   3.8133   2.9116   3.1907   3.5864   5.0169   4.9865   18.310   7.0025   21.670   8.2658 -3.360134 10.83320 
1 1 1    3   44    8 o   32.375   5.5509   12.311   3.4289   11.000   4.2298   14.825   5.8562   30.452   7.0740   34.297   8.5562 -3.845310 11.10178 
1 1 1    3   44    9 o   40.783   5.0444   19.418   4.0272   20.463   5.7372   18.402   5.6543   42.316   6.7789   39.250   7.4720 3.066650 10.08881 
1 1 1    3   44   10 o   23.500   6.6732   5.9761   4.6665   7.3343   7.5957   5.1526   5.9143   24.845   9.9882   22.155   8.8522 2.690475 13.34636 
1 1 1    3   44   11 f   23.413   6.5412   4.9570   3.9821   10.740   8.1391   3.1370   4.5659   27.803   10.573   19.023   7.7041 8.779602 13.08235 
1 1 1    3   44   12 o   45.114   6.9056   28.541   6.1794   20.288   9.3941   34.835   8.2043   36.228   11.534   54.000   7.5966 -17.77247 13.81111 
1 1 1    3   44   13 o   41.627   4.7464   16.667   3.4876   12.580   3.9940   29.789   7.1562   32.913   6.2923   50.342   7.1077 -17.42872 9.492770 
1 1 1    3   44   14 o   18.448   5.4950   2.2471   3.4960   0.8665   4.9380   3.6346   4.9502   17.165   7.5256   19.731   8.0091 -2.565516 10.99000 
1 1 1    3   44   15 f   18.004   5.1353   2.7805   2.8488   2.3512   3.9484   3.2467   4.1144   17.398   7.1224   18.610   7.3998 -1.212440 10.27062 
1 1 1    3   44   16 o   30.485   5.2960   10.770   3.1181   8.5049   3.8615   15.015   5.2858   26.323   7.1504   34.647   7.8141 -8.324333 10.59190 
1 1 1    3   44   17 o   29.158   5.1954   10.614   3.0178   10.785   4.0267   10.396   4.5581   29.785   6.8910   28.530   7.7770 1.255056 10.39072 
1 1 1    3   44   18 o   17.383   4.8671   2.7070   2.6263   4.3169   3.4933   0.6142   3.9830   19.344   7.0042   15.421   6.7599 3.923135 9.734172 
1 1 1    3   44   19 o   17.246   4.9183   2.6691   2.6698   3.9363   3.7112   1.3099   3.8435   18.728   7.1346   15.764   6.7718 2.964302 9.836637 
1 1 1    3   44   20 o   39.110   4.4692   17.681   3.3382   13.238   4.3828   23.819   5.1517   32.616   6.9278   45.605   5.6482 -12.98940 8.938467 
1 1 1    3   44   21 o   38.753   5.9731   11.912   3.9623   6.3766   4.3163   41.567   9.9906   22.235   7.8118   55.270   9.0380 -33.03489 11.94616 
1 1 1    3   44   22 o   17.197   4.6755   1.7189   2.7149  -3.2975   3.8805   6.5289   3.7998   12.115   5.7825   22.279   7.3489 -10.16446 9.351100 
1 1 1    3   44   23 o   31.098   5.1213   12.416   3.1461   9.3933   4.1547   16.479   4.8170   26.271   7.5216   35.924   6.9525 -9.652853 10.24261 
1 1 1    3   44   24 o   22.301   5.1624   6.7406   2.7080   7.6459   3.5019   5.3940   4.2708   24.231   6.8952   20.370   7.6848 3.860878 10.32471 
1 1 1    3   44   25 o   20.728   5.3092   5.3775   2.8295   3.6824   3.6558   7.9098   4.4683   17.881   7.0174   23.576   7.9691 -5.695023 10.61840 
1 1 1    3   45    0 o   12.488   5.8174   0.4123   5.0394   0.4123   5.0394   0.4123   5.0394   12.488   8.2270   12.488   8.2270 -0.000000 0.000000 
1 1 1    3   45    1 o   45.641   4.3366   23.362   3.9581   23.672   5.6484   23.062   5.5483   45.926   6.1494   45.357   6.1163 0.5695877 8.673182 
1 1 1    3   45    2 o   51.047   4.1541   29.008   4.2333   28.251   6.1103   29.707   5.8706   50.220   6.0835   51.874   5.6585 -1.654160 8.308257 
1 1 1    3   45    3 o   31.726   6.1648   13.042   4.0530   11.616   5.7188   14.482   5.7449   29.777   8.9132   33.676   8.5190 -3.898741 12.32959 
1 1 1    3   45    4 o   21.847   5.9626   5.2725   3.6789   5.5233   5.5367   5.0743   4.9227   22.244   8.6550   21.450   8.2037 0.7935753 11.92522 
1 1 1    3   45    5 o   57.321   3.7180   35.710   4.1657   35.047   5.3457   36.735   6.6470   57.152   4.6768   57.490   5.7811 -0.3375015 7.435917 
1 1 1    3   45    6 o   29.811   6.2755   11.622   4.1030   14.643   5.9557   8.8937   5.6606   33.508   8.7810   26.115   8.9677 7.393044 12.55096 
1 1 1    3   45    7 o   41.646   5.3345   20.914   4.2324   20.791   6.7103   20.996   5.4540   40.353   8.5727   42.939   6.3510 -2.585880 10.66896 
1 1 1    3   45    8 o   50.166   5.2842   31.519   4.7877   21.772   7.2260   39.146   6.3921   40.683   9.1094   59.650   5.3580 -18.96735 10.56832 
1 1 1    3   45    9 o   18.210   5.4619   2.1157   3.4765   3.3433   4.3702   0.0000   5.7374   18.950   7.5936   17.470   7.8527 1.479465 10.92373 
1 1 1    3   45   10 o   23.224   6.1923   5.3925   3.4464   3.8914   3.9431   10.250   7.0934   19.279   7.3514   27.168   9.9667 -7.888634 12.38459 
1 1 1    3   45   11 o   49.965   4.2590   25.589   3.9874   21.193   4.7364   36.286   7.3883   43.832   5.4029   56.097   6.5853 -12.26453 8.518054 
1 1 1    3   45   12 o   49.029   4.0680   25.999   3.9020   22.680   4.9316   31.556   6.3807   45.259   5.4483   52.800   6.0424 -7.541142 8.135957 
1 1 1    3   45   13 o   18.204   5.3610   2.5926   3.2492   1.0086   5.2122   3.5994   4.1554   17.474   7.6958   18.935   7.4656 -1.460905 10.72198 
1 1 1    3   45   14 o   42.828   5.3260   21.725   4.3442   9.7186   5.6182   39.579   6.8509   26.575   8.9359   59.082   5.7978 -32.50678 10.65200 
1 1 1    3   45   15 f   66.557   4.3160   49.956   5.6645   40.936   7.3956   62.759   8.8105   59.274   6.2385   73.841   5.9659 -14.56676 8.631963 
1 1 1    3   45   16 o   43.935   5.0038   24.261   4.0957   17.103   5.8810   31.002   5.7073   35.605   8.3871   52.266   5.4599 -16.66081 10.00768 
1 1 1    3   45   17 o   15.356   4.8421   0.2434   2.9265   1.0724   4.7596  -0.2605   3.7109   16.625   7.3342   14.087   6.3242 2.538199 9.684292 
1 1 1    3   45   18 o   50.754   4.7870   31.620   4.4336   21.321   6.3248   41.571   6.2168   40.418   8.1100   61.090   5.0883 -20.67237 9.574091 
1 1 1    3   45   19 o   18.705   5.1431   3.9475   2.7833   4.5803   3.7591   3.1797   4.1410   19.489   7.2386   17.920   7.3081 1.569233 10.28619 
1 1 1    3   45   20 o   17.957   5.8522   0.4688   3.7913  -0.8615   4.2090   6.1900   8.7289   14.134   6.4893   21.780   9.7407 -7.646842 11.70436 
1 1 1    3   45   21 o   16.364   5.0212   1.1464   3.0170   4.1057   4.8403  -0.7340   3.8583   19.023   7.8529   13.706   6.2595 5.317126 10.04235 
1 1 1    3   45   22 o   12.737   4.2002  -1.7400   2.6174  -1.4924   3.8276  -1.9575   3.5873   13.108   6.0843   12.366   5.7920 0.7416401 8.400378 
1 1 1    3   45   23 o   29.911   5.3126   11.792   3.1068   10.309   3.9331   14.253   5.0663   27.914   7.0411   31.907   7.9573 -3.992315 10.62525 
1 1 1    3   46    0 o   11.074   5.6054  -7.0188   7.2809  -7.0188   7.2809  -7.0188   7.2809   11.074   7.9272   11.074   7.9272 -0.000000 0.000000 
1 1 1    3   46    1 o   22.495   6.2288   5.2694   4.1347   2.6075   5.4606   8.8462   6.3298   19.194   8.1525   25.796   9.4197 -6.602169 12.45766 
1 1 1    3   46    2 o   51.130   4.4198   29.978   4.3742   28.415   6.9566   31.001   5.6253   49.143   7.0779   53.116   5.2953 -3.972416 8.839509 
1 1 1    3   46    3 o   29.004   6.1097   11.049   3.8030   11.322   5.5119   10.801   5.2538   29.258   8.7489   28.750   8.5304 0.5074520 12.21934 
1 1 1    3   46    4 o   23.596   6.1423   6.2038   4.0568   2.2284   5.5227   10.863   5.9789   18.909   8.1200   28.283   9.2184 -9.373758 12.28462 
1 1 1    3   46    5 o   47.065   4.5355   23.537   4.1076   17.734   5.0828   34.462   6.9738   39.266   6.4724   54.865   6.3555 -15.59895 9.071047 
1 1 1    3   46    6 f   27.856   6.6487   8.8256   4.0226   6.0777   4.6839   16.549   7.8523   22.376   8.1096   33.337   10.538 -10.96112 13.29746 
1 1 1    3   46    7 o   20.078   6.0837   2.6200   4.5975   5.8386   5.9682  -2.0776   7.2102   22.388   8.9091   17.767   8.2871 4.621000 12.16747 
1 1 1    3   46    8 o   31.232   6.4684   14.147   4.3841   15.558   5.2761   10.999   7.8797   35.208   7.7044   27.257   10.392 7.950901 12.93679 
1 1 1    3   46    9 o   16.514   5.1101   0.9484   3.1982   1.1643   4.2509   0.6667   4.8549   16.348   7.0737   16.680   7.3766 -0.3320389 10.22011 
1 1 1    3   46   10 o   58.299   3.6457   37.242   4.2208   32.108   5.6421   43.766   6.3604   53.683   5.2550   62.916   5.0547 -9.233562 7.291442 
1 1 1    3   46   11 o   32.628   5.0433   13.600   3.2642   16.272   4.3842   10.276   4.8898   37.668   5.8196   27.588   8.2386 10.07923 10.08670 
1 1 1    3   46   12 o   24.790   5.6535   8.1539   3.5776   3.3732   5.2087   12.424   4.9225   19.034   8.0173   30.546   7.9731 -11.51137 11.30694 
1 1 1    3   46   13 o   18.204   4.8636   2.3417   2.7788  -1.8173   3.7886   7.1840   4.0880   13.004   6.0427   23.405   7.6225 -10.40123 9.727140 
1 1 1    3   46   14 f   21.795   5.5812   6.0680   3.1331   6.2313   4.2515   5.8738   4.6351   22.030   7.7517   21.560   8.0319 0.4701595 11.16244 
1 1 1    3   46   15 o   23.208   5.4902   7.0774   3.3431   10.218   4.3929   2.7552   5.1534   27.947   7.6422   18.470   7.8846 9.476990 10.98042 
1 1 1    3   46   16 o   28.234   4.8885   10.730   3.1626   15.815   4.2628   4.5056   4.7167   36.832   5.7868   19.636   7.8806 17.19506 9.777056 
1 1 1    3   46   17 o   23.578   5.4216   7.6123   2.9300   6.8410   4.0203   8.4862   4.2791   22.433   7.5592   24.722   7.7740 -2.288307 10.84322 
1 1 1    3   46   18 o   18.832   5.3750   3.1404   3.1514   7.4636   5.1416   0.5389   3.9884   22.749   8.4625   14.914   6.6294 7.834737 10.74998 
1 1 1    3   46   19 o   19.435   5.7585   4.3510   3.6237   5.5078   3.9359  -2.0866   9.2846   20.541   7.4350   18.330   8.7956 2.211067 11.51696 
1 1 1    3   46   20 o   19.213   5.9571   3.4456   3.8185   5.4731   8.1268   2.8711   4.3257   21.047   9.4060   17.380   7.3127 3.666178 11.91422 
1 1 1    3   46   21 o   13.280   4.6109  -3.9786   3.1380  -3.1559   7.0603  -4.1812   3.5030   15.819   7.6100   10.741   5.2086 5.078142 9.221783 
1 1 1    3   47    0 o   56.297   3.7121   34.324   5.8150   34.324   5.8150   34.324   5.8150   56.297   5.2498   56.297   5.2498 -0.000000 0.000000 
1 1 1    3   47    1 o   52.780   3.7815   30.936   3.9602   26.202   5.3326   36.756   5.9133   48.113   5.5418   57.447   5.1467 -9.333916 7.563080 
1 1 1    3   47    2 o   28.927   6.2970   12.368   4.0376   13.341   4.7122   9.6803   7.8314   32.430   7.4221   25.423   10.175 7.006735 12.59408 
1 1 1    3   47    3 o   19.503   7.5678   4.2968   4.2271   4.2968   4.2271  ?   ?    19.503   7.5678  ?   ?       ?      ? 
1 1 1    3   47    4 o   36.325   6.9709   16.285   4.8837   16.285   4.8837  ?   ?    36.325   6.9709  ?   ?       ?      ? 
1 1 1    3   47    5 o   58.317   4.8227   37.578   5.6249   37.578   5.6249  ?   ?    58.317   4.8227  ?   ?       ?      ? 
1 1 1    3   47    6 o   21.331   6.2625   5.4905   4.3517   7.0656   4.7104  -3.6863   11.370   22.987   8.1520   19.675   9.5088 3.311291 12.52492 
1 1 1    3   47    7 o   45.828   7.1146   29.931   5.6240   28.763   6.4463   33.655   11.508   48.981   6.5804   42.675   12.616 6.306007 14.22919 
1 1 1    3   47    8 o   19.784   5.7814   4.0059   3.8436   1.5196   5.9523   5.7840   5.0337   18.147   8.0817   21.421   8.2695 -3.273809 11.56281 
1 1 1    3   47    9 o   17.254   5.0815   2.1526   3.0250   4.1201   4.1035  -0.1892   4.4769   19.192   7.4544   15.317   6.9079 3.874532 10.16303 
1 1 1    3   47   10 o   35.965   4.8884   16.155   3.3802   18.580   4.5489   13.166   5.0510   40.370   5.6340   31.561   7.9903 8.808722 9.776856 
1 1 1    3   47   11 o   24.970   5.8326   8.4995   3.5741   11.572   5.0121   5.3212   5.0980   29.075   8.2413   20.865   8.2556 8.210463 11.66510 
1 1 1    3   47   12 o   16.631   4.9607   2.1955   2.8006   2.2080   3.6714   2.1780   4.3310   16.324   6.7950   16.938   7.2292 -0.6133957 9.921399 
1 1 1    3   47   13 o   19.941   5.3006   4.7128   3.1873   7.9055   4.2767   0.7243   4.7802   23.869   7.7965   16.012   7.1834 7.856848 10.60126 
1 1 1    3   47   14 o   17.247   4.9620   2.5958   2.8884   5.1336   3.9154  -0.4343   4.2783   19.971   7.3935   14.523   6.6197 5.447929 9.923975 
1 1 1    3   47   15 o   15.741   4.8097   1.4853   2.7763   0.9333   3.9101   2.0465   3.9426   15.188   6.6773   16.294   6.9242 -1.106297 9.619326 
1 1 1    3   47   16 o   31.606   5.6211   12.079   3.2900   9.4401   3.8636   19.040   6.2755   26.815   7.0935   36.398   8.7218 -9.583023 11.24223 
1 1 1    3   47   17 o   37.388   5.0528   17.663   3.5927   15.086   4.6331   21.550   5.6900   34.135   7.0271   40.641   7.2623 -6.506180 10.10553 
1 1 1    3   47   18 o   20.119   6.2217   4.3415   3.8735   3.2795   4.2806   9.1420   9.1005   17.533   7.3201   22.704   10.063 -5.171371 12.44347 
1 1 1    3   48    0 o   14.893   7.0334   1.4478   7.8042   1.4478   7.8042   1.4478   7.8042   14.893   9.9468   14.893   9.9468 -0.000000 0.000000 
1 1 1    3   48    1 o   27.375   7.1500   12.215   5.6569   6.3409   8.9123   16.178   7.3205   22.766   10.041   31.984   10.182 -9.217617 14.29992 
1 1 1    3   48    2 o   59.638   4.2059   41.138   5.0000   37.559   6.7638   45.450   7.4245   56.787   5.9555   62.490   5.9405 -5.703514 8.411742 
1 1 1    3   48    3 o   48.588   5.5794   30.696   5.2475   33.073   7.2510   28.083   7.6038   51.829   6.9952   45.347   8.6941 6.481586 11.15884 
1 1 1    3   48    4 o   50.211   4.4330   28.274   4.3206   22.082   5.4122   39.153   7.1742   43.050   6.2860   57.372   6.2523 -14.32259 8.865932 
1 1 1    3   48    5 o   40.878   5.5394   21.052   4.2386   17.955   5.2822   26.651   7.1026   37.386   7.3256   44.370   8.3112 -6.983864 11.07880 
1 1 1    3   48    6 o   37.833   5.4156   18.313   3.8513   16.399   4.8370   21.626   6.3659   35.952   6.9760   39.715   8.2856 -3.763294 10.83126 
1 1 1    3   48    7 o   32.591   5.4836   15.307   3.7108   18.465   4.7671   10.450   5.9114   39.295   6.0657   25.886   9.1372 13.40889 10.96729 
1 1 1    3   48    8 o   22.149   5.8684   6.9905   3.6093   8.2757   4.6824   5.1088   5.6657   24.035   8.1578   20.262   8.4381 3.773304 11.73673 
1 1 1    3   48    9 o   23.937   6.7514   8.8255   4.6536   10.756   8.2741   7.9324   5.6281   24.778   10.250   23.096   8.7897 1.682213 13.50277 
1 1 1    3   48   10 f   44.236   6.3534   27.181   5.3115   23.365   6.7197   33.534   8.6713   40.852   8.5053   47.619   9.4405 -6.767136 12.70678 
1 1 1    3   48   11 o   16.921   5.3219   1.6739   3.4000   2.4348   3.9140  -0.6660   6.8634   16.686   6.9853   17.155   8.0309 -0.4686012 10.64376 
1 1 1    3   48   12 o   19.904   5.7772   4.7804   3.4486   5.0097   3.9443   4.0362   7.1058   19.823   7.4044   19.985   8.8701 -0.1620369 11.55436 
1 1 1    3   48   13 o   26.981   6.6776   10.451   3.7837   9.3621   4.1627   15.625   9.0755   26.099   7.5474   27.862   11.018 -1.763332 13.35512 
1 1 1    3   48   14 o   30.958   7.0500   15.476   4.6810   13.238   5.6136   20.584   8.4806   29.228   8.8474   32.687   10.979 -3.458391 14.10004 
1 1 1    3   49    0 o   8.8337   4.4292  -3.4250   4.2532  -3.4250   4.2532  -3.4250   4.2532   8.8337   6.2639   8.8337   6.2639 -0.000000 0.000000 
1 1 1    3   49    1 o   16.799   5.2606   1.4482   3.4912   0.7507   4.7504   2.2673   5.1482   16.010   7.1722   17.588   7.6976 -1.577736 10.52111 
1 1 1    3   49    2 o   42.461   5.0989   22.054   4.1485   18.271   5.2174   28.559   6.8409   37.657   7.1852   47.266   7.2366 -9.608673 10.19782 
1 1 1    3   49    3 f   35.724   6.1949   19.994   5.4601   7.4331   7.8796   31.596   7.5730   22.489   9.6794   48.959   7.7340 -26.46998 12.38978 
1 1 1    3   49    4 o   19.102   5.6995   3.7379   3.7730   1.9503   5.2096   5.7100   5.4717   17.377   7.6686   20.826   8.4340 -3.449135 11.39910 
1 1 1    3   49    5 o   26.990   6.0087   11.014   4.9777  -2.5897   8.0490   19.439   6.3342   17.239   8.2522   36.741   8.7361 -19.50220 12.01739 
1 1 1    3   49    6 o   27.841   6.2517   13.408   4.9805   2.0935   9.0759   18.283   5.9576   19.737   9.2387   35.946   8.4250 -16.20889 12.50336 
1 1 1    3   49    7 o   33.467   6.2190   17.496   4.7264   24.987   6.5899   9.5611   6.7827   42.812   7.9933   24.122   9.5295 18.68937 12.43804 
1 1 1    3   49    8 o   17.219   5.4382   1.8676   3.7506   2.1764   4.6717   1.3078   6.2911   16.897   7.3645   17.540   8.0037 -0.6426926 10.87632 
1 1 1    3   49    9 o   21.511   6.0387   6.8723   4.0261   4.3622   6.2771   8.6267   5.2477   19.417   8.4989   23.604   8.5810 -4.187267 12.07745 
1 1 1    4    0    0 o  779.754   9.4812  6096.84  208.969  6096.84  208.969  6096.84  208.969  779.754   13.408  779.754   13.408 -0.000000 0.000000 
1 1 1    4    0    1 o  143.934   1.9831  207.439   8.0664  207.439   8.0664  207.439   8.0664  143.934   2.8045  143.934   2.8045 -0.000000 0.000000 
1 1 1    4    0    2 o   27.224   1.7313   7.5908   1.3128   7.5908   1.3128   7.5908   1.3128   27.224   2.4484   27.224   2.4484 -0.000000 0.000000 
1 1 1    4    0    3 o   71.477   1.6939   51.268   3.4160   51.268   3.4160   51.268   3.4160   71.477   2.3955   71.477   2.3955 -0.000000 0.000000 
1 1 1    4    0    4 o   33.101   1.6829   11.127   1.5593   11.127   1.5593   11.127   1.5593   33.101   2.3800   33.101   2.3800 -0.000000 0.000000 
1 1 1    4    0    5 o  563.638   4.9551  3182.93   78.967  3182.93   78.967  3182.93   78.967  563.638   7.0076  563.638   7.0076 -0.000000 0.000000 
1 1 1    4    0    6 o   64.544   1.7246   41.845   3.1385   41.845   3.1385   41.845   3.1385   64.544   2.4389   64.544   2.4389 -0.000000 0.000000 
1 1 1    4    0    7 o   42.713   1.6512   18.410   1.9823   18.410   1.9823   18.410   1.9823   42.713   2.3352   42.713   2.3352 -0.000000 0.000000 
1 1 1    4    0    8 o  161.709   2.0700  261.816   9.4610  261.816   9.4610  261.816   9.4610  161.709   2.9275  161.709   2.9275 -0.000000 0.000000 
1 1 1    4    0    9 o  149.868   2.3261  224.983   9.8497  224.983   9.8497  224.983   9.8497  149.868   3.2896  149.868   3.2896 -0.000000 0.000000 
1 1 1    4    0   10 o  428.203   4.5206  1836.06   54.723  1836.06   54.723  1836.06   54.723  428.203   6.3930  428.203   6.3930 -0.000000 0.000000 
1 1 1    4    0   11 o  166.149   2.4409  276.456   11.460  276.456   11.460  276.456   11.460  166.149   3.4519  166.149   3.4519 -0.000000 0.000000 
1 1 1    4    0   12 o  199.579   4.6287  399.800   26.067  399.800   26.067  399.800   26.067  199.579   6.5460  199.579   6.5460 -0.000000 0.000000 
1 1 1    4    0   13 o  152.862   4.1256  234.775   17.781  234.775   17.781  234.775   17.781  152.862   5.8344  152.862   5.8344 -0.000000 0.000000 
1 1 1    4    0   15 o  395.168   7.3560  1566.86   82.092  1566.86   82.092  1566.86   82.092  395.168   10.403  395.168   10.403 -0.000000 0.000000 
1 1 1    4    0   16 o  203.770   3.2958  415.999   18.973  415.999   18.973  415.999   18.973  203.770   4.6609  203.770   4.6609 -0.000000 0.000000 
1 1 1    4    0   17 o  181.647   3.1570  330.657   16.198  330.657   16.198  330.657   16.198  181.647   4.4647  181.647   4.4647 -0.000000 0.000000 
1 1 1    4    0   18 o  175.772   3.0794  309.622   15.289  309.622   15.289  309.622   15.289  175.772   4.3550  175.772   4.3550 -0.000000 0.000000 
1 1 1    4    0   19 o  176.904   3.1290  313.666   15.635  313.666   15.635  313.666   15.635  176.904   4.4251  176.904   4.4251 -0.000000 0.000000 
1 1 1    4    0   20 o  289.524   5.8418  841.973   47.752  841.973   47.752  841.973   47.752  289.524   8.2616  289.524   8.2616 -0.000000 0.000000 
1 1 1    4    0   21 o  411.409   5.3666  1697.36   62.401  1697.36   62.401  1697.36   62.401  411.409   7.5895  411.409   7.5895 -0.000000 0.000000 
1 1 1    4    0   22 o   14.636   4.9673   3.1646   2.3542   3.1646   2.3542   3.1646   2.3542   14.636   7.0248   14.636   7.0248 -0.000000 0.000000 
1 1 1    4    0   23 o  159.656   3.0070  255.678   13.558  255.678   13.558  255.678   13.558  159.656   4.2525  159.656   4.2525 -0.000000 0.000000 
1 1 1    4    0   25 o  224.666   4.9985  507.677   31.694  507.677   31.694  507.677   31.694  224.666   7.0690  224.666   7.0690 -0.000000 0.000000 
1 1 1    4    0   26 o  131.712   4.0300  174.820   14.953  174.820   14.953  174.820   14.953  131.712   5.6993  131.712   5.6993 -0.000000 0.000000 
1 1 1    4    0   27 o   60.663   3.7866   37.724   6.4009   37.724   6.4009   37.724   6.4009   60.663   5.3551   60.663   5.3551 -0.000000 0.000000 
1 1 1    4    0   28 o  144.094   4.1500  209.145   16.853  209.145   16.853  209.145   16.853  144.094   5.8689  144.094   5.8689 -0.000000 0.000000 
1 1 1    4    0   29 o   49.212   3.2445   24.882   4.4428   24.882   4.4428   24.882   4.4428   49.212   4.5884   49.212   4.5884 -0.000000 0.000000 
1 1 1    4    0   30 o  207.581   3.4594  432.454   20.286  432.454   20.286  432.454   20.286  207.581   4.8923  207.581   4.8923 -0.000000 0.000000 
1 1 1    4    0   31 o   17.248   7.1794   3.5969   5.8377   3.5969   5.8377   3.5969   5.8377   17.248   10.153   17.248   10.153 -0.000000 0.000000 
1 1 1    4    0   33 o  208.122   3.4060  435.123   20.026  435.123   20.026  435.123   20.026  208.122   4.8168  208.122   4.8168 -0.000000 0.000000 
1 1 1    4    0   34 o   54.146   4.1139   30.458   6.1721   30.458   6.1721   30.458   6.1721   54.146   5.8179   54.146   5.8179 -0.000000 0.000000 
1 1 1    4    0   35 o  169.610   3.1750  289.351   15.208  289.351   15.208  289.351   15.208  169.610   4.4901  169.610   4.4901 -0.000000 0.000000 
1 1 1    4    0   36 o   40.297   3.7996   17.189   4.2099   17.189   4.2099   17.189   4.2099   40.297   5.3735   40.297   5.3735 -0.000000 0.000000 
1 1 1    4    0   37 o   92.711   2.2601   86.503   5.9111   86.503   5.9111   86.503   5.9111   92.711   3.1962   92.711   3.1962 -0.000000 0.000000 
1 1 1    4    0   38 o   73.307   2.3080   54.241   4.7650   54.241   4.7650   54.241   4.7650   73.307   3.2640   73.307   3.2640 -0.000000 0.000000 
1 1 1    4    0   39 o   32.194   2.9508   10.596   2.6883   10.596   2.6883   10.596   2.6883   32.194   4.1730   32.194   4.1730 -0.000000 0.000000 
1 1 1    4    0   40 o   32.440   3.0401   11.147   2.7122   11.147   2.7122   11.147   2.7122   32.440   4.2993   32.440   4.2993 -0.000000 0.000000 
1 1 1    4    0   41 o   32.965   3.1040   11.526   2.8136   11.526   2.8136   11.526   2.8136   32.965   4.3897   32.965   4.3897 -0.000000 0.000000 
1 1 1    4    0   42 f   4.9210   2.5107  -2.2786   1.5628  -2.2786   1.5628  -2.2786   1.5628   4.9210   3.5507   4.9210   3.5507 -0.000000 0.000000 
1 1 1    4    0   43 o  106.765   2.7464  115.524   8.2695  115.524   8.2695  115.524   8.2695  106.765   3.8840  106.765   3.8840 -0.000000 0.000000 
1 1 1    4    0   44 o   64.324   2.7518   42.267   4.9686   42.267   4.9686   42.267   4.9686   64.324   3.8917   64.324   3.8917 -0.000000 0.000000 
1 1 1    4    0   45 o   13.040   4.9674   2.5741   2.5069   2.5741   2.5069   2.5741   2.5069   13.040   7.0250   13.040   7.0250 -0.000000 0.000000 
1 1 1    4    0   46 o   8.7379   4.1358  -0.6091   2.7344  -0.6091   2.7344  -0.6091   2.7344   8.7379   5.8489   8.7379   5.8489 -0.000000 0.000000 
1 1 1    4    0   47 o   14.214   6.6260   0.3863   6.5528   0.3863   6.5528   0.3863   6.5528   14.214   9.3706   14.214   9.3706 -0.000000 0.000000 
1 1 1    4    0   48 o   52.965   3.3870   29.548   4.9957   29.548   4.9957   29.548   4.9957   52.965   4.7899   52.965   4.7899 -0.000000 0.000000 
1 1 1    4    0   49 o   9.8341   4.4623   0.5209   2.7176   0.5209   2.7176   0.5209   2.7176   9.8341   6.3106   9.8341   6.3106 -0.000000 0.000000 
1 1 1    4    0   50 o   26.813   6.1359   9.8049   4.0987   9.8049   4.0987   9.8049   4.0987   26.813   8.6775   26.813   8.6775 -0.000000 0.000000 
1 1 1    4    0   51 o   53.254   2.5430   29.379   3.7949   29.379   3.7949   29.379   3.7949   53.254   3.5964   53.254   3.5964 -0.000000 0.000000 
1 1 1    4    0   52 o   39.639   2.7593   16.633   3.0388   16.633   3.0388   16.633   3.0388   39.639   3.9023   39.639   3.9023 -0.000000 0.000000 
1 1 1    4    0   53 o   45.786   2.6497   22.018   3.3868   22.018   3.3868   22.018   3.3868   45.786   3.7473   45.786   3.7473 -0.000000 0.000000 
1 1 1    4    0   54 o   30.256   3.2049   10.025   2.6202   10.025   2.6202   10.025   2.6202   30.256   4.5325   30.256   4.5325 -0.000000 0.000000 
1 1 1    4    0   55 o   37.998   2.5896   15.368   2.7355   15.368   2.7355   15.368   2.7355   37.998   3.6622   37.998   3.6622 -0.000000 0.000000 
1 1 1    4    1    0 o   73.049   1.7037   53.542   3.5116   53.542   3.5116   53.542   3.5116   73.049   2.4093   73.049   2.4093 -0.000000 0.000000 
1 1 1    4    1    1 o  267.250   2.7255  714.685   14.568  718.582   20.602  710.788   20.603  267.979   3.8439  266.521   3.8651 1.458344 5.451080 
1 1 1    4    1    2 o  178.084   2.1517  317.278   7.6633  314.064   10.836  320.493   10.839  177.181   3.0579  178.986   3.0279 -1.805099 4.303362 
1 1 1    4    1    3 o  201.689   2.3045  406.993   9.2956  405.601   13.144  408.386   13.148  201.343   3.2642  202.034   3.2538 -0.6905212 4.608905 
1 1 1    4    1    4 o   66.828   1.6871   44.676   2.2548   45.253   3.1899   44.098   3.1877   67.261   2.3713   66.396   2.4005 0.8642273 3.374241 
1 1 1    4    1    5 o  232.906   2.7174  546.305   12.486  520.916   19.060  565.394   16.526  228.117   4.1776  237.695   3.4763 -9.577271 5.434798 
1 1 1    4    1    6 o  206.439   2.4949  424.711   10.215  439.983   15.598  413.240   13.518  209.666   3.7197  203.212   3.3260 6.453995 4.989848 
1 1 1    4    1    7 o  343.909   3.4505  1178.27   23.543  1231.54   35.958  1138.31   31.147  350.650   5.1273  337.167   4.6190 13.48288 6.901040 
1 1 1    4    1    8 o  232.344   2.6858  539.229   12.364  547.663   18.882  532.898   16.359  233.920   4.0360  230.768   3.5445 3.151825 5.371525 
1 1 1    4    1    9 o   73.895   2.0244   54.624   2.9918   54.594   4.2325   54.653   4.2296   73.875   2.8646   73.915   2.8611 -0.3986359E-01 4.048708 
1 1 1    4    1   10 o   97.047   2.0762   94.226   4.0282   91.183   5.6913   97.282   5.7022   95.476   2.9805   98.618   2.8911 -3.142395 4.152332 
1 1 1    4    1   11 o  498.344   6.3360  2488.86   63.147  2517.31   89.323  2460.44   89.284  501.197   8.9110  495.491   9.0097 5.705841 12.67203 
1 1 1    4    1   12 o   84.882   2.9978   69.967   4.8772   65.166   5.9973   79.343   8.3810   80.712   3.7152   89.052   4.7057 -8.339195 5.995563 
1 1 1    4    1   13 o  541.634   9.6369  2946.25  104.377  2886.84  147.670  3005.56  147.553  536.154   13.771  547.115   13.485 -10.96069 19.27389 
1 1 1    4    1   14 o  123.991   5.4664  153.841   13.556  153.841   13.556  ?   ?   123.991   5.4664  ?   ?       ?      ? 
1 1 1    4    1   15 o  186.460   3.8061  344.686   13.440  357.892   23.284  338.087   16.459  189.093   6.1566  183.827   4.4768 5.266525 7.612231 
1 1 1    4    1   16 o  591.929   7.3477  3514.25   86.985  3501.63  123.031  3526.86  123.001  590.864   10.411  592.995   10.371 -2.131592 14.69532 
1 1 1    4    1   17 o  179.871   3.1299  323.732   11.259  323.998   15.944  323.468   15.903  179.945   4.4302  179.797   4.4224 0.1470947 6.259728 
1 1 1    4    1   18 o  166.313   3.0382  276.781   10.106  274.549   14.312  278.999   14.271  165.644   4.3202  166.982   4.2731 -1.337952 6.076453 
1 1 1    4    1   19 o  347.783   5.8144  1220.38   38.004  1234.97   46.544  1191.21   65.827  351.094   6.6285  344.472   9.5548 6.621399 11.62887 
1 1 1    4    1   20 o  285.813   4.0796  818.514   23.320  825.088   32.992  811.951   32.965  286.962   5.7486  284.664   5.7902 2.297791 8.159191 
1 1 1    4    1   21 o  360.464   4.8401  1303.20   34.892  1292.39   49.353  1314.02   49.338  358.964   6.8744  361.964   6.8153 -3.000702 9.680147 
1 1 1    4    1   22 o  106.475   3.2570  112.339   6.6084  117.574   11.319  109.632   8.1396  108.310   5.2254  104.640   3.8893 3.669388 6.513969 
1 1 1    4    1   23 o  124.860   3.3854  155.605   7.9922  158.298   13.822  154.253   9.7959  125.621   5.5014  124.099   3.9468 1.522095 6.770725 
1 1 1    4    1   24 o   68.650   5.2916   0.0000   0.0000  ?   ?    47.269   7.2654  ?   ?    68.650   5.2916      ?      ? 
1 1 1    4    1   25 o  169.155   4.3137  286.742   14.594  286.742   14.594  ?   ?   169.155   4.3137  ?   ?       ?      ? 
1 1 1    4    1   26 o  388.651   6.2829  1516.78   46.175  1497.61   56.572  1555.04   79.923  385.629   7.3350  391.672   10.203 -6.042816 12.56580 
1 1 1    4    1   27 f  105.426   3.4279  112.872   6.8128  115.754   8.3997  107.330   11.647  107.477   3.9077  103.376   5.6332 4.100952 6.855898 
1 1 1    4    1   28 f  292.724   5.0349  853.162   27.929  833.380   34.204  892.743   48.381  287.994   5.9383  297.454   8.1324 -9.460480 10.06972 
1 1 1    4    1   29 o  169.960   3.7940  286.479   12.288  278.512   15.125  301.949   21.076  166.631   4.5385  173.290   6.0811 -6.658783 7.587990 
1 1 1    4    1   30 o   99.616   3.9630   99.488   7.8957   99.488   7.8957  ?   ?    99.616   3.9630  ?   ?       ?      ? 
1 1 1    4    1   31 o   86.486   6.1467   75.300   10.632   75.300   10.632  ?   ?    86.486   6.1467  ?   ?       ?      ? 
1 1 1    4    1   32 o  194.033   6.7779  379.922   26.302  379.922   26.302  ?   ?   194.033   6.7779  ?   ?       ?      ? 
1 1 1    4    1   33 o  132.870   3.5995  175.398   8.8599  183.864   16.042  171.683   10.628  134.988   5.9421  130.751   4.0641 4.236221 7.199004 
1 1 1    4    1   34 o  249.826   3.8085  629.349   19.028  626.163   27.045  632.471   26.776  249.185   5.4267  250.468   5.3451 -1.283203 7.617092 
1 1 1    4    1   35 o  229.716   3.6038  532.677   16.555  545.156   23.586  520.559   23.242  232.377   5.0749  227.055   5.1181 5.321075 7.207587 
1 1 1    4    1   36 o   46.385   3.1296   21.713   2.8589   21.651   4.4442   21.757   3.7340   46.293   4.8001   46.477   4.0170 -0.1843643 6.259202 
1 1 1    4    1   37 o   65.371   2.6514   43.336   3.3499   42.005   5.4485   44.145   4.2476   64.490   4.2243   66.252   3.2056 -1.761620 5.302862 
1 1 1    4    1   38 o   51.251   2.8149   26.497   2.8073   26.710   4.5330   26.365   3.5755   51.358   4.4132   51.144   3.4955 0.2132759 5.629816 
1 1 1    4    1   39 o   37.444   3.1251   14.149   2.2546   14.482   3.7442   13.960   2.8240   37.719   4.9633   37.168   3.7989 0.5504036 6.250284 
1 1 1    4    1   40 o   47.263   2.5236   22.550   2.3803   24.692   3.4300   20.559   3.3059   49.440   3.4689   45.086   3.6662 4.353794 5.047184 
1 1 1    4    1   41 o   83.144   2.4890   70.087   4.0909   68.714   6.2459   71.119   5.4138   82.354   3.7921   83.934   3.2250 -1.579987 4.978046 
1 1 1    4    1   42 o   94.768   2.2951   90.808   4.3491   93.004   6.2295   88.720   6.0745   95.884   3.2484   93.652   3.2431 2.232414 4.590249 
1 1 1    4    1   43 o  111.818   3.4077  127.355   7.1722  124.698   8.7377  132.843   12.557  110.575   3.9510  113.060   5.5534 -2.485107 6.815440 
1 1 1    4    1   44 o   18.821   4.5617   3.1562   1.8117   4.4638   3.8100   2.7742   2.0594   21.097   7.3463   16.545   5.4102 4.552238 9.123487 
1 1 1    4    1   45 o   80.941   2.3293   66.724   3.7695   68.911   5.3448   64.560   5.3169   82.281   3.2479   79.601   3.3397 2.679581 4.658609 
1 1 1    4    1   46 o   22.311   4.8414   5.4886   2.3520   5.1033   3.1303   5.9883   3.5642   21.505   6.6265   23.117   7.0602 -1.611971 9.682821 
1 1 1    4    1   47 o   49.541   4.9700   26.918   3.7152   28.361   8.4607   26.573   4.1352   48.487   9.0610   50.595   4.0866 -2.108025 9.939924 
1 1 1    4    1   48 o   16.833   4.2519   2.7982   1.8021   3.0319   2.7424   2.6206   2.3908   17.380   6.2145   16.286   5.8046 1.094069 8.503744 
1 1 1    4    1   49 o   24.956   4.4850   7.2163   2.2246   7.5129   2.8883   6.7838   3.4882   25.820   5.7434   24.092   6.8901 1.727964 8.969918 
1 1 1    4    1   50 o   44.064   4.1057   20.476   3.6183   20.476   3.6183  ?   ?    44.064   4.1057  ?   ?       ?      ? 
1 1 1    4    1   51 o   17.130   3.9786   3.2339   1.6181   2.2363   2.4151   4.0465   2.1796   15.396   5.7853   18.865   5.4632 -3.468657 7.957190 
1 1 1    4    1   52 o   51.376   3.2574   29.493   3.0846   26.107   5.3145   31.214   3.7879   48.203   5.5126   54.548   3.4721 -6.344837 6.514871 
1 1 1    4    1   53 o   34.770   3.0148   13.052   2.0935   14.004   3.0018   12.151   2.9211   36.064   4.1617   33.476   4.3630 2.588249 6.029588 
1 1 1    4    1   54 o   28.697   3.1370   9.0904   1.7978   9.4950   2.6310   8.7360   2.4623   29.257   4.4963   28.137   4.3756 1.120237 6.273932 
1 1 1    4    1   55 o   19.655   3.7934   4.6659   1.5601   5.6623   2.1991   3.6562   2.2137   21.866   5.1145   17.444   5.6037 4.422085 7.586796 
1 1 1    4    2    0 o  214.101   2.3835  458.848   14.425  458.848   14.425  458.848   14.425  214.101   3.3707  214.101   3.3707 -0.000000 0.000000 
1 1 1    4    2    1 o  441.471   4.3067  1951.85   37.640  1955.08   57.490  1949.42   49.796  441.738   6.5073  441.204   5.6432 0.5343323 8.613379 
1 1 1    4    2    2 o  249.320   2.8207  622.794   13.914  617.088   21.245  627.080   18.413  248.305   4.2780  250.335   3.6776 -2.030685 5.641426 
1 1 1    4    2    3 f  105.473   1.9569  111.605   4.0811  109.123   6.2241  113.478   5.4053  104.438   2.9798  106.508   2.5375 -2.070076 3.913861 
1 1 1    4    2    4 o  102.017   1.9612  104.137   3.9622  103.994   6.0396  104.245   5.2499  101.952   2.9620  102.081   2.5714 -0.1290131 3.922453 
1 1 1    4    2    5 o  180.901   2.3802  326.280   8.5392  336.452   13.032  318.628   11.304  183.355   3.5538  178.447   3.1673 4.908798 4.760396 
1 1 1    4    2    6 o  106.444   1.9238  112.920   4.0623  116.673   6.1933  110.086   5.3818  107.987   2.8676  104.900   2.5652 3.086975 3.847516 
1 1 1    4    2    7 o   52.058   1.9634   27.116   2.0439   26.622   2.8928   27.609   2.8883   51.584   2.8040   52.533   2.7490 -0.9485397 3.926762 
1 1 1    4    2    8 o  379.130   4.0107  1439.79   30.410  1426.72   43.003  1452.86   43.010  377.407   5.6972  380.854   5.6466 -3.446991 8.021353 
1 1 1    4    2    9 o  195.120   2.8826  383.715   10.981  394.286   14.183  367.892   17.352  198.515   3.5723  191.725   4.5252 6.789398 5.765254 
1 1 1    4    2   10 o  325.623   4.3745  1061.67   28.484  1084.36   40.316  1039.06   40.250  329.100   6.1252  322.145   6.2472 6.955200 8.749017 
1 1 1    4    2   11 o  231.282   3.5558  535.381   16.443  521.321   23.274  549.395   23.235  228.248   5.0984  234.317   4.9581 -6.069458 7.111663 
1 1 1    4    2   12 o  553.919   6.3126  3080.38   68.439  3042.19  108.232  3105.83   88.344  550.945   9.8224  556.894   7.9319 -5.948914 12.62514 
1 1 1    4    2   13 o  280.662   5.6619  789.069   31.766  819.400   44.973  758.872   44.874  286.053   7.8610  275.271   8.1508 10.78217 11.32389 
1 1 1    4    2   14 f  526.307   13.255  2781.13  139.520  2781.13  139.520  ?   ?   526.307   13.255  ?   ?       ?      ? 
1 1 1    4    2   15 o  283.724   5.7115  806.294   32.410  804.348   45.893  808.230   45.776  283.381   8.0974  284.067   8.0573 -0.6853333 11.42309 
1 1 1    4    2   16 o  220.522   4.8554  487.154   21.394  513.354   30.334  461.224   30.178  226.431   6.6983  214.613   7.0307 11.81825 9.710750 
1 1 1    4    2   17 o   76.670   3.3678   61.976   4.7475   68.102   5.8556   50.223   8.1104   82.508   3.5485   70.832   5.7251 11.67619 6.735638 
1 1 1    4    2   18 o  305.121   5.1974  928.670   29.997  920.467   36.781  944.966   51.839  303.205   6.0654  307.036   8.4418 -3.831207 10.39486 
1 1 1    4    2   19 o  163.930   3.6429  265.974   11.353  259.430   13.944  278.841   19.553  161.002   4.3303  166.859   5.8592 -5.857361 7.285732 
1 1 1    4    2   20 o  178.484   3.8370  319.299   12.937  319.644   15.879  318.617   22.310  178.680   4.4434  178.288   6.2568 0.3912506 7.674078 
1 1 1    4    2   21 o  308.834   8.6283  958.310   53.294  958.310   53.294  ?   ?   308.834   8.6283  ?   ?       ?      ? 
1 1 1    4    2   22 o  133.282   3.9905  178.236   10.629  185.673   14.996  170.728   15.068  136.086   5.5096  130.478   5.7741 5.608032 7.980968 
1 1 1    4    2   23 f  176.712   6.2763   0.0000   0.0000  ?   ?   313.541   22.182  ?   ?   176.712   6.2763      ?      ? 
1 1 1    4    2   24 o  374.195   7.0931  1415.18   53.083  1405.02   75.007  1425.37   75.136  372.838   10.059  375.551   10.003 -2.712738 14.18621 
1 1 1    4    2   25 o  232.204   5.0793  540.792   23.589  540.792   23.589  ?   ?   232.204   5.0793  ?   ?       ?      ? 
1 1 1    4    2   26 o  239.171   5.1557  574.041   24.662  574.041   24.662  ?   ?   239.171   5.1557  ?   ?       ?      ? 
1 1 1    4    2   27 o   39.634   3.6771   15.530   2.7968   14.960   3.4652   16.596   4.7372   38.624   4.4858   40.643   5.8278 -2.019032 7.354287 
1 1 1    4    2   28 o   56.210   3.4391   32.032   3.6666   32.789   4.5471   30.623   6.1994   57.200   3.9747   55.220   5.6134 1.980553 6.878106 
1 1 1    4    2   29 o  300.031   4.2441  905.073   25.466  902.865   36.124  907.255   35.907  299.660   6.0274  300.401   5.9765 -0.7412720 8.488153 
1 1 1    4    2   30 f  286.942   5.8729  828.003   33.704  828.003   33.704  ?   ?   286.942   5.8729  ?   ?       ?      ? 
1 1 1    4    2   31 o  107.693   4.0326  116.314   8.6857  116.314   8.6857  ?   ?   107.693   4.0326  ?   ?       ?      ? 
1 1 1    4    2   32 o   96.226   4.1261   92.384   7.8602  112.851   11.685   75.470   10.623  105.906   5.5167   86.545   6.1371 19.36102 8.252118 
1 1 1    4    2   33 f   89.766   3.6940   82.424   5.8916   78.325   11.167   84.006   6.9354   88.046   6.3414   91.485   3.7905 -3.439125 7.387919 
1 1 1    4    2   34 o   96.147   3.3478   93.651   6.0604   91.210   10.449   94.888   7.4395   95.090   5.4943   97.205   3.8267 -2.115013 6.695605 
1 1 1    4    2   35 f   52.834   2.9809   27.937   3.0988   28.999   4.8781   27.218   4.0124   53.643   4.5468   52.026   3.8561 1.616867 5.961837 
1 1 1    4    2   36 o  105.198   2.8071  111.507   5.8965  110.524   8.5639  112.393   8.1307  104.735   4.0884  105.662   3.8475 -0.9270859 5.614120 
1 1 1    4    2   37 o   48.723   3.0713   23.662   2.9656   26.423   4.5873   21.680   3.8871   51.114   4.4874   46.333   4.1947 4.781441 6.142665 
1 1 1    4    2   38 o   88.905   3.2688   80.794   5.4408   78.272   9.4619   82.040   6.6503   87.636   5.3984   90.174   3.6875 -2.537895 6.537618 
1 1 1    4    2   39 f   73.007   2.8059   53.955   4.0690   53.519   6.1071   54.302   5.4565   72.692   4.2007   73.321   3.7209 -0.6297989 5.611700 
1 1 1    4    2   40 f   59.790   3.2774   35.543   3.4794   38.293   6.8002   34.567   4.0496   61.083   5.5664   58.497   3.4614 2.585682 6.554862 
1 1 1    4    2   41 o   92.057   3.3265   89.226   5.2682   80.892   10.327   92.157   6.1252   88.566   5.8300   95.548   3.2053 -6.982346 6.653063 
1 1 1    4    2   42 o   64.545   2.5202   42.145   3.2288   43.096   4.8981   41.414   4.2939   65.137   3.7598   63.954   3.3570 1.183277 5.040418 
1 1 1    4    2   43 o   52.079   3.8370   29.849   3.5653   32.570   4.3110   23.960   6.3422   56.546   3.8120   47.613   6.6602 8.932957 7.673965 
1 1 1    4    2   44 f   92.918   3.3790   91.565   5.4389   84.048   10.562   94.278   6.3448   89.481   5.9018   96.354   3.2925 -6.873634 6.758071 
1 1 1    4    2   45 f   22.800   4.4206   5.8058   2.1394   3.9993   3.1705   7.3160   2.8988   19.732   6.7128   25.868   5.7536 -6.136507 8.841117 
1 1 1    4    2   46 o   40.164   3.6217   17.085   2.8894   15.413   4.1740   18.623   4.0037   38.121   5.4746   42.206   4.7431 -4.084415 7.243461 
1 1 1    4    2   47 o   42.971   3.3964   19.929   2.8279   16.649   4.3201   22.388   3.7407   39.477   5.4717   46.465   4.0253 -6.987949 6.792798 
1 1 1    4    2   48 f   18.021   4.2500   3.0478   1.6915   4.9376   3.0913   2.2402   2.0209   20.927   6.6119   15.115   5.3417 5.812164 8.500088 
1 1 1    4    2   49 o   66.940   2.9463   47.324   3.8885   44.556   5.9050   49.443   5.1670   64.902   4.5492   68.978   3.7453 -4.076263 5.892598 
1 1 1    4    2   50 o   21.670   4.7096   5.5166   2.2288   5.7218   2.9062   5.2235   3.4730   22.157   6.2739   21.183   7.0257 0.9737568 9.419283 
1 1 1    4    2   51 o   23.541   4.6205   6.5043   2.2189   6.0845   2.8603   7.1387   3.5162   22.781   6.1387   24.302   6.9075 -1.520279 9.241029 
1 1 1    4    2   52 o   15.147   4.0705   2.0661   1.7528   3.0870   2.4620   1.0169   2.4959   16.796   5.9000   13.498   5.6095 3.298701 8.141016 
1 1 1    4    2   53 o   28.641   3.4999   9.3004   1.9163   8.4719   2.9259   9.9226   2.5357   26.928   5.6168   30.353   4.1770 -3.425192 6.999742 
1 1 1    4    2   54 o   27.747   3.5728   9.0249   1.8965   7.6650   2.8566   10.097   2.5361   25.118   5.7995   30.377   4.1744 -5.259714 7.145627 
1 1 1    4    2   55 o   9.3661   3.1072  -1.3299   1.2797  -0.7709   2.4747  -1.5339   1.4952   11.076   5.0448   7.6566   3.6291 3.419048 6.214494 
1 1 1    4    3    0 o  237.871   3.5911  566.958   24.136  566.958   24.136  566.958   24.136  237.871   5.0785  237.871   5.0785 -0.000000 0.000000 
1 1 1    4    3    1 o  181.575   2.7797  326.854   9.9280  313.784   12.809  346.523   15.713  177.082   3.6166  186.068   4.2223 -8.986771 5.559465 
1 1 1    4    3    2 o  317.382   3.9343  1001.10   24.550  968.185   31.682  1050.55   38.837  310.946   5.0945  323.819   5.9967 -12.87222 7.868596 
1 1 1    4    3    3 f  562.673   6.3269  3160.06   69.953  3076.38   90.294  3285.70  110.634  553.625   8.1548  571.720   9.6756 -18.09418 12.65375 
1 1 1    4    3    4 o  368.948   4.4911  1369.71   32.399  1389.94   41.812  1339.32   51.252  372.467   5.6129  365.429   7.0126 7.038635 8.982284 
1 1 1    4    3    5 o  265.467   3.4551  701.690   18.013  684.907   23.231  726.990   28.523  261.545   4.4411  269.389   5.2940 -7.844879 6.910153 
1 1 1    4    3    6 o  142.303   2.5733  202.686   7.1674  202.756   9.2331  202.579   11.370  142.346   3.2432  142.259   3.9961 0.8653259E-01 5.146566 
1 1 1    4    3    7 o  147.194   2.3106  216.856   6.7989  208.723   9.6072  225.015   9.6229  144.428   3.3259  149.961   3.2085 -5.533768 4.621282 
1 1 1    4    3    8 o  174.872   2.8089  304.768   9.6380  312.438   15.269  299.688   12.426  176.682   4.3210  173.063   3.5901 3.618866 5.617856 
1 1 1    4    3    9 o  307.109   4.1782  944.405   25.663  938.792   36.325  949.998   36.260  306.196   5.9316  308.022   5.8860 -1.825226 8.356350 
1 1 1    4    3   10 o  118.915   2.5923  141.480   6.1646  139.609   8.7409  143.332   8.6954  118.132   3.6996  119.698   3.6322 -1.565666 5.184637 
1 1 1    4    3   11 o  348.494   4.4469  1215.68   30.994  1225.14   43.868  1206.24   43.795  349.849   6.2695  347.138   6.3080 2.710846 8.893719 
1 1 1    4    3   12 o  283.968   3.6711  808.859   20.395  797.194   32.280  816.608   26.312  282.241   5.7186  285.694   4.6050 -3.453491 7.342212 
1 1 1    4    3   13 o  394.408   7.2500  1560.93   57.085  1672.28   80.832  1450.14   80.628  408.487   9.8941  380.328   10.600 28.15942 14.49996 
1 1 1    4    3   14 o  564.783   8.6309  3186.33   92.051  3244.72  159.621  3157.24  112.673  568.328   14.043  561.238   10.038 7.089661 17.26170 
1 1 1    4    3   15 o  376.247   4.9953  1417.40   37.589  1429.00   53.218  1405.85   53.099  377.785   7.0434  374.710   7.0853 3.074738 9.990571 
1 1 1    4    3   16 o  113.374   3.2375  127.382   6.9508  132.409   12.046  124.874   8.5105  115.024   5.2364  111.724   3.8087 3.300072 6.475072 
1 1 1    4    3   17 o  509.615   7.8875  2627.83   75.526  2668.62   92.571  2546.64  130.614  515.929   8.9713  503.300   12.976 12.62869 15.77509 
1 1 1    4    3   18 o  420.480   6.7369  1780.98   53.343  1795.89   65.395  1751.34   92.212  423.345   7.7236  417.616   11.040 5.729156 13.47380 
1 1 1    4    3   19 o  194.738   6.5060  379.986   25.339  379.986   25.339  ?   ?   194.738   6.5060  ?   ?       ?      ? 
1 1 1    4    3   20 o  344.421   9.3460  1192.58   64.379  1192.58   64.379  ?   ?   344.421   9.3460  ?   ?       ?      ? 
1 1 1    4    3   21 o  302.030   8.4851  916.524   51.255  916.524   51.255  ?   ?   302.030   8.4851  ?   ?       ?      ? 
1 1 1    4    3   22 o  218.869   4.2059  480.241   17.449  479.592   21.482  481.501   29.913  218.761   4.9099  218.977   6.8302 -0.2157440 8.411806 
1 1 1    4    3   23 o  256.996   5.4785  665.114   28.137  641.838   40.074  687.745   39.514  252.519   7.9349  261.473   7.5560 -8.954117 10.95701 
1 1 1    4    3   24 o   98.272   3.1801   96.975   5.9727   97.443   7.4333   96.123   10.033   98.639   3.7679   97.905   5.1240 0.7334061 6.360257 
1 1 1    4    3   25 o  177.667   3.7917  318.564   12.745  322.512   15.716  310.981   21.783  179.384   4.3805  175.951   6.1902 3.433197 7.583343 
1 1 1    4    3   26 o   40.310   3.8393   16.216   3.0842   18.237   4.5489   14.496   4.1959   42.624   5.3361   37.996   5.5215 4.627579 7.678604 
1 1 1    4    3   27 o   88.635   3.6800   78.839   6.5212   79.366   9.3596   78.341   9.0911   88.920   5.2629   88.351   5.1449 0.5689850 7.359911 
1 1 1    4    3   28 o   61.393   2.7595   37.737   3.3820   38.287   4.9521   37.256   4.6298   61.809   4.0060   60.977   3.7964 0.8313522 5.519093 
1 1 1    4    3   29 o  115.545   3.3184  135.066   7.3399  137.930   9.1932  130.031   12.190  117.307   3.9185  113.783   5.3567 3.523949 6.636879 
1 1 1    4    3   30 o   70.004   3.3612   48.928   4.6469   47.611   6.0707   50.792   7.2214   68.891   4.4060   71.118   5.0771 -2.227234 6.722349 
1 1 1    4    3   31 o  224.245   5.1397  505.239   23.051  505.239   23.051  ?   ?   224.245   5.1397  ?   ?       ?      ? 
1 1 1    4    3   32 o  139.107   4.2407  194.426   11.781  205.213   17.232  184.959   16.143  142.713   6.0374  135.501   5.9568 7.212189 8.481401 
1 1 1    4    3   33 o  138.654   4.3373  194.749   11.980  185.515   17.478  202.931   16.452  135.473   6.4506  141.835   5.7998 -6.362045 8.674566 
1 1 1    4    3   34 o   73.690   2.8586   54.362   4.1949   56.646   6.2789   52.522   5.6377   75.070   4.1820   72.310   3.8983 2.760246 5.717189 
1 1 1    4    3   35 f   46.450   3.0953   21.653   2.8669   22.731   4.2571   20.759   3.8782   47.495   4.4816   45.404   4.2708 2.091110 6.190682 
1 1 1    4    3   36 o   24.887   4.2025   5.9303   2.0130   9.1579   3.4635   4.2839   2.4737   29.484   6.0811   20.290   5.8021 9.194458 8.405042 
1 1 1    4    3   37 o   99.453   3.3323  100.113   6.2330  100.289   10.841  100.026   7.6182   99.306   5.4582   99.599   3.8245 -0.2932587 6.664695 
1 1 1    4    3   38 o   95.921   3.3446   95.127   5.9735   88.433   10.375   98.447   7.3059   93.074   5.5738   98.768   3.6985 -5.694130 6.689219 
1 1 1    4    3   39 o   67.832   3.2704   45.867   4.1429   49.163   7.4206   44.375   4.9937   69.394   5.3467   66.271   3.7676 3.122612 6.540814 
1 1 1    4    3   40 o   67.177   3.4410   47.126   4.2457   43.166   7.5206   48.978   5.1438   64.775   5.8051   69.580   3.6964 -4.804398 6.882061 
1 1 1    4    3   41 o   76.096   3.4766   61.426   4.8326   53.379   8.5043   65.264   5.8730   71.904   5.9137   80.289   3.6574 -8.385506 6.953290 
1 1 1    4    3   42 o   58.811   4.0149   35.941   4.7067   32.897   6.6877   38.930   6.6253   56.237   5.9460   61.386   5.3965 -5.149239 8.029760 
1 1 1    4    3   43 o   40.188   3.0372   15.914   2.3794   19.390   3.9404   13.919   2.9850   43.457   4.5336   36.918   4.0427 6.539272 6.074323 
1 1 1    4    3   44 o   58.884   3.4355   34.916   3.8830   39.187   6.6267   32.683   4.7919   61.325   5.4029   56.442   4.2450 4.882874 6.871059 
1 1 1    4    3   45 o   23.374   4.1397   6.0889   1.9205   6.6297   2.4898   5.2945   3.0176   24.763   5.1935   21.985   6.4481 2.778246 8.279498 
1 1 1    4    3   46 o   62.907   2.4005   40.509   3.0199   39.924   4.2723   41.093   4.2692   62.442   3.4210   63.372   3.3683 -0.9302902 4.800925 
1 1 1    4    3   47 o   46.318   2.8294   22.297   2.5730   17.192   3.5588   27.888   3.7243   40.582   4.3847   52.054   3.5774 -11.47213 5.658889 
1 1 1    4    3   48 o   27.462   4.1632   8.6912   2.2271   6.7605   3.4692   10.045   2.9047   24.125   6.8623   30.799   4.7155 -6.674011 8.326305 
1 1 1    4    3   49 o   31.495   3.9640   10.745   2.3926   11.872   3.8438   10.031   3.0570   32.375   6.1585   30.615   4.9928 1.760315 7.928092 
1 1 1    4    3   50 o   13.966   3.8226   1.1010   1.5731   3.0164   2.4827  -0.1838   2.0333   16.914   5.9263   11.019   4.8299 5.894955 7.645190 
1 1 1    4    3   51 o   46.167   3.4224   22.884   2.9505   22.551   3.5835   23.584   5.1991   46.283   3.8712   46.050   5.6450 0.2329025 6.844881 
1 1 1    4    3   52 o   21.774   4.5574   5.7912   2.1373   6.3267   2.8386   5.0903   3.2476   23.017   6.0763   20.531   6.7940 2.486225 9.114787 
1 1 1    4    3   53 o   19.572   5.6853   2.6758   2.3583   2.0141   2.4915   8.3719   7.3102   14.894   5.8037   24.249   9.7780 -9.355412 11.37068 
1 1 1    4    3   54 o   17.534   4.4106   3.5577   2.0304   2.0414   2.9426   4.9357   2.8052   15.203   6.1737   19.865   6.3007 -4.662412 8.821201 
1 1 1    4    3   55 o   14.813   3.9214   2.3462   1.5990   1.1811   2.7186   2.9625   1.9771   13.689   5.7802   15.937   5.3009 -2.247543 7.842885 
1 1 1    4    4    0 o  636.563   7.8578  4069.72  141.381  4069.72  141.381  4069.72  141.381  636.563   11.113  636.563   11.113 -0.000000 0.000000 
1 1 1    4    4    1 o   96.259   2.5277   92.740   4.8650   90.276   6.8777   95.207   6.8826   94.979   3.6206   97.540   3.5281 -2.561310 5.055331 
1 1 1    4    4    2 o  196.702   3.2320  387.391   12.714  390.593   17.983  384.190   17.979  197.515   4.5522  195.888   4.5890 1.627640 6.463924 
1 1 1    4    4    3 o  333.916   4.5432  1117.87   30.338  1098.68   42.895  1137.08   42.914  331.042   6.4787  336.791   6.3710 -5.749359 9.086427 
1 1 1    4    4    4 o  118.292   2.6534  140.117   6.2734  145.866   8.8687  134.360   8.8751  120.724   3.6731  115.860   3.8301 4.863266 5.306752 
1 1 1    4    4    5 o  490.430   5.5901  2406.90   53.794  2375.26   69.424  2454.43   85.099  486.588   7.1338  494.272   8.6085 -7.683411 11.18021 
1 1 1    4    4    6 o   88.585   2.2287   78.286   3.8643   77.406   4.9637   79.641   6.1569   87.960   2.8216   89.210   3.4508 -1.250519 4.457489 
1 1 1    4    4    7 o  240.258   3.3348  580.228   15.657  589.189   20.188  566.703   24.802  242.625   4.1604  237.890   5.2129 4.734650 6.669564 
1 1 1    4    4    8 o  479.094   7.3872  2285.95   66.968  2245.66   81.981  2366.74  116.097  473.144   8.6634  485.044   11.968 -11.90030 14.77434 
1 1 1    4    4    9 o  163.068   3.6024  263.604   11.096  258.588   13.552  273.806   19.327  160.759   4.2149  165.377   5.8432 -4.617661 7.204772 
1 1 1    4    4   10 f  664.352   9.7939  4401.69  123.099  4330.40  150.727  4544.47  213.319  656.881   11.473  671.823   15.876 -14.94214 19.58776 
1 1 1    4    4   11 o   84.863   3.1759   72.135   5.0282   72.286   6.1003   71.817   8.8804   85.008   3.5881   84.717   5.2412 0.2906570 6.351735 
1 1 1    4    4   12 o  295.690   5.8355  875.992   34.482  919.563   48.883  832.841   48.647  303.021   8.0660  288.359   8.4352 14.66229 11.67101 
1 1 1    4    4   13 o  157.701   3.7241  252.048   10.975  239.755   19.093  258.115   13.412  154.774   6.1680  160.628   4.1750 -5.854156 7.448124 
1 1 1    4    4   14 o  243.171   4.4713  587.365   20.495  605.319   35.781  578.598   25.002  245.878   7.2762  240.464   5.1988 5.414597 8.942636 
1 1 1    4    4   15 o  144.128   2.6256  208.955   7.3566  202.805   11.802  212.863   9.4079  142.378   4.1447  145.878   3.2246 -3.500702 5.251289 
1 1 1    4    4   16 o  135.548   3.4513  182.176   8.8431  188.988   15.375  178.809   10.810  137.409   5.5945  133.687   4.0431 3.722076 6.902554 
1 1 1    4    4   17 o  442.079   6.5563  1949.58   50.276  1980.18  100.667  1939.42   58.031  444.077   11.334  440.081   6.5932 3.995392 13.11254 
1 1 1    4    4   18 o  373.121   6.1343  1397.49   43.105  1391.48   74.743  1400.49   52.763  372.348   10.037  373.894   7.0559 -1.546417 12.26870 
1 1 1    4    4   19 o  275.572   5.6425  762.045   31.092  748.005   44.117  775.901   43.826  273.038   8.0789  278.105   7.8793 -5.067383 11.28509 
1 1 1    4    4   20 o  368.946   6.0187  1364.99   41.990  1360.27   51.544  1374.32   72.403  368.264   6.9982  369.629   9.7940 -1.365082 12.03735 
1 1 1    4    4   21 o  223.643   4.2538  499.005   18.078  493.784   22.267  509.098   30.963  222.020   5.0146  225.266   6.8726 -3.245529 8.507555 
1 1 1    4    4   22 o  462.816   8.4145  2170.37   77.886  2191.68  110.517  2149.34  109.781  465.083   11.881  460.550   11.918 4.533295 16.82904 
1 1 1    4    4   23 o  112.529   3.2610  126.877   7.0144  126.799   8.7195  127.020   11.808  112.516   3.8748  112.541   5.2463 -0.2436829E-01 6.522027 
1 1 1    4    4   24 o  270.846   4.8189  732.322   24.776  721.845   30.460  752.810   42.595  268.207   5.6784  273.484   7.7875 -5.276550 9.637883 
1 1 1    4    4   25 o  194.065   3.9547  376.609   14.586  373.497   17.979  382.601   24.947  193.009   4.6577  195.122   6.3926 -2.113708 7.909470 
1 1 1    4    4   26 o  116.818   3.3285  137.705   7.4366  139.782   9.2884  133.998   12.412  118.105   3.9322  115.531   5.3716 2.574036 6.657073 
1 1 1    4    4   27 o  131.985   3.4026  177.219   8.5399  183.152   10.650  166.532   14.293  135.191   3.9388  128.778   5.5494 6.413071 6.805135 
1 1 1    4    4   28 o  111.935   3.3345  127.301   7.1391  131.535   8.9630  119.954   11.808  114.567   3.9117  109.303   5.4013 5.263901 6.668994 
1 1 1    4    4   29 o   63.168   3.2603   40.034   4.0489   40.036   5.2638   40.031   6.3364   63.190   4.1651   63.147   5.0171 0.4237747E-01 6.520687 
1 1 1    4    4   30 o  338.616   5.7014  1153.24   36.599  1140.93   44.980  1177.36   62.956  336.524   6.6831  340.708   9.2389 -4.183807 11.40271 
1 1 1    4    4   31 o  227.946   5.0168  524.253   22.870  533.119   32.514  515.570   32.174  229.859   7.0725  226.032   7.1172 3.827621 10.03369 
1 1 1    4    4   32 o  228.410   7.1096   0.0000   0.0000  ?   ?   527.429   32.478  ?   ?   228.410   7.1096      ?      ? 
1 1 1    4    4   33 o   90.067   5.7432   0.0000   0.0000  ?   ?    81.824   10.345  ?   ?    90.067   5.7432      ?      ? 
1 1 1    4    4   34 o   17.655   7.4523   0.0000   0.0000  ?   ?    0.3429   4.5165  ?   ?    17.655   7.4523      ?      ? 
1 1 1    4    4   35 o  145.799   3.6050  213.741   9.9121  217.687   17.223  211.787   12.121  146.561   5.8758  145.038   4.1784 1.523788 7.209995 
1 1 1    4    4   36 o   82.475   2.8295   68.743   4.6473   66.005   6.8129   71.126   6.3555   80.901   4.2106   84.049   3.7808 -3.148193 5.658975 
1 1 1    4    4   37 o   34.083   3.3647   11.498   2.2637   13.526   3.5702   10.134   2.9274   36.527   4.8870   31.639   4.6263 4.888689 6.729439 
1 1 1    4    4   38 o   94.694   2.8035   90.322   5.2974   95.234   7.8220   86.160   7.1998   97.047   4.0300   92.341   3.8985 4.706306 5.607082 
1 1 1    4    4   39 f   64.043   3.3821   42.921   4.0354   38.167   6.9077   45.384   4.9720   61.058   5.6566   67.027   3.7090 -5.968098 6.764161 
1 1 1    4    4   40 o   32.514   3.9856   10.803   2.4439   11.893   4.0887   10.196   3.0484   33.410   6.3483   31.618   4.8207 1.792379 7.971182 
1 1 1    4    4   41 o   27.632   3.8739   8.2599   2.0475   6.7456   3.1987   9.3110   2.6650   25.024   6.3726   30.240   4.4065 -5.215940 7.747777 
1 1 1    4    4   42 o   39.312   4.0614   16.051   3.1647   16.064   4.2094   16.033   4.7995   39.430   5.3377   39.193   6.1229 0.2368202 8.122861 
1 1 1    4    4   43 o   37.150   3.2323   13.870   2.3144   15.361   3.9030   13.061   2.8743   38.541   5.0634   35.758   4.0191 2.783333 6.464561 
1 1 1    4    4   44 o   67.982   2.9785   47.328   4.0401   52.031   5.8397   43.011   5.5954   71.262   4.0974   64.703   4.3239 6.559082 5.956900 
1 1 1    4    4   45 o   55.726   3.5409   32.238   3.8421   32.985   6.2035   31.773   4.8935   55.993   5.5396   55.458   4.4119 0.5342827 7.081789 
1 1 1    4    4   46 o   36.217   3.5704   14.381   2.3240   12.705   3.9894   15.243   2.8593   33.940   6.0989   38.495   3.7139 -4.554817 7.140707 
1 1 1    4    4   47 o   28.239   4.6337   9.9921   2.4634   11.455   2.8854   6.0599   4.7312   33.135   4.3540   23.344   8.1808 9.791239 9.267320 
1 1 1    4    4   48 o   27.757   4.2433   8.7958   2.2508   8.1829   3.5647   9.2021   2.9026   26.567   6.7046   28.946   5.2030 -2.379833 8.486600 
1 1 1    4    4   49 o   17.877   4.3866   3.3675   1.8936   3.2987   3.0210   3.4120   2.4302   17.993   6.5136   17.761   5.8771 0.2318611 8.773138 
1 1 1    4    4   50 o   36.592   3.0548   13.962   2.2154   12.085   2.9163   16.524   3.4067   33.734   4.3225   39.449   4.3179 -5.714352 6.109685 
1 1 1    4    4   51 o   17.989   4.7786   2.8123   2.2196   1.7344   2.6826   5.1521   3.9523   14.959   5.9666   21.020   7.4660 -6.060442 9.557255 
1 1 1    4    4   52 o   20.430   4.3788   4.9837   1.9613   5.7546   2.7736   4.2127   2.7739   21.912   6.1049   18.948   6.2789 2.963717 8.757555 
1 1 1    4    4   53 o   36.868   3.1020   14.651   2.2772   16.672   3.3592   12.932   3.0976   39.277   4.2763   34.458   4.4947 4.818821 6.203969 
1 1 1    4    4   54 o   17.942   4.4538   3.8671   1.9837   3.6629   2.7799   4.0791   2.8317   17.577   6.2596   18.306   6.3373 -0.7292805 8.907504 
1 1 1    4    4   55 o   14.487   3.9340   2.0808   1.6670   0.7972   2.6113   2.9636   2.1657   13.018   5.5867   15.955   5.5403 -2.936757 7.868036 
1 1 1    4    5    0 o   21.289   3.3056   5.1375   1.7401   5.1375   1.7401   5.1375   1.7401   21.289   4.6748   21.289   4.6748 -0.000000 0.000000 
1 1 1    4    5    1 f  158.378   2.9033  251.201   9.1899  262.167   13.006  240.265   12.987  161.835   4.0183  154.920   4.1916 6.914276 5.806528 
1 1 1    4    5    2 o  182.820   3.1032  334.715   11.342  345.596   16.047  323.852   16.034  185.793   4.3185  179.846   4.4577 5.946655 6.206453 
1 1 1    4    5    3 o  233.600   3.5771  546.587   16.712  540.855   23.626  552.326   23.642  232.373   5.0837  234.828   5.0338 -2.455078 7.154258 
1 1 1    4    5    4 o  366.960   4.9142  1350.94   36.055  1390.79   50.993  1311.10   50.985  372.389   6.8468  361.530   7.0513 10.85910 9.828473 
1 1 1    4    5    5 o  139.295   2.8232  194.218   7.8649  192.434   11.126  196.001   11.120  138.655   4.0121  139.935   3.9731 -1.280472 5.646438 
1 1 1    4    5    6 o  174.105   3.0665  303.444   10.676  297.661   15.088  309.243   15.110  172.443   4.3747  175.768   4.2982 -3.325912 6.132913 
1 1 1    4    5    7 o  121.277   2.7288  147.189   6.6182  149.218   9.3519  145.153   9.3672  122.116   3.8291  120.439   3.8888 1.676086 5.457539 
1 1 1    4    5    8 o   94.082   3.0552   86.694   5.4144   83.215   6.5642   94.101   9.5767   91.201   3.5988   96.963   4.9383 -5.762306 6.110477 
1 1 1    4    5    9 o  338.460   5.4841  1141.38   35.051  1129.00   42.882  1166.31   60.843  335.806   6.3849  341.115   8.9183 -5.309448 10.96828 
1 1 1    4    5   10 o  314.240   5.4259  996.205   31.992  1010.36   39.141  967.715   55.529  317.710   6.1599  310.770   8.9342 6.940155 10.85189 
1 1 1    4    5   11 o  514.710   6.4241  2654.52   66.123  2702.57   93.504  2606.45   93.520  519.379   9.0015  510.042   9.1678 9.337128 12.84821 
1 1 1    4    5   12 o  165.682   3.7482  276.675   11.640  268.916   20.251  280.503   14.224  163.917   6.1772  167.448   4.2472 -3.531784 7.496411 
1 1 1    4    5   13 o  264.542   4.6605  695.302   23.295  716.355   40.472  684.872   28.487  267.473   7.5657  261.612   5.4445 5.861084 9.321030 
1 1 1    4    5   14 o  306.878   8.5418   0.0000   0.0000  ?   ?   943.421   52.426  ?   ?   306.878   8.5418      ?      ? 
1 1 1    4    5   15 o  100.696   3.7141  101.547   7.4744  104.401   10.476   98.588   10.667  102.140   5.1284   99.252   5.3737 2.887642 7.428173 
1 1 1    4    5   16 o  331.368   5.4991  1093.69   34.429  1119.58   59.722  1080.81   42.135  334.190   8.9354  328.547   6.4123 5.642303 10.99812 
1 1 1    4    5   17 o  105.498   3.2019  110.420   6.3470  114.140   11.159  108.642   7.7168  106.788   5.2248  104.208   3.7026 2.580681 6.403747 
1 1 1    4    5   18 o  251.650   3.7764  633.980   19.006  635.068   27.018  632.915   26.741  251.862   5.3637  251.437   5.3176 0.4248657 7.552858 
1 1 1    4    5   19 o  233.087   3.4711  543.963   16.174  567.151   23.033  521.405   22.717  237.991   4.8390  228.183   4.9778 9.808777 6.942215 
1 1 1    4    5   20 o  122.245   2.6565  149.339   6.4867  160.359   9.3596  139.154   8.9981  126.580   3.6971  117.910   3.8156 8.669167 5.312997 
1 1 1    4    5   21 o  298.101   5.0973  892.163   28.757  892.333   35.361  891.831   49.417  298.329   5.9265  297.872   8.2949 0.4567261 10.19455 
1 1 1    4    5   22 o  207.422   4.5913  431.506   19.022  463.982   27.381  401.213   26.445  214.973   6.3684  199.872   6.6154 15.10075 9.182637 
1 1 1    4    5   23 o  279.797   4.9036  789.039   25.935  793.681   31.900  779.989   44.543  281.247   5.6711  278.346   8.0013 2.901611 9.807271 
1 1 1    4    5   24 o  195.593   3.9589  385.551   14.673  389.188   18.110  378.600   25.035  197.051   4.5953  194.136   6.4477 2.915543 7.917702 
1 1 1    4    5   25 o  252.234   4.6066  638.065   22.034  634.834   27.117  644.344   37.798  251.505   5.3910  252.963   7.4712 -1.457809 9.213125 
1 1 1    4    5   26 o  134.524   3.4200  182.919   8.7652  186.185   10.906  176.964   14.729  136.300   4.0009  132.748   5.5479 3.552002 6.840040 
1 1 1    4    5   27 o  105.973   3.2845  112.052   6.7359  110.379   8.4827  114.907   11.082  104.945   4.0415  107.001   5.1785 -2.055466 6.568915 
1 1 1    4    5   28 o  124.255   3.3711  156.414   8.0235  160.420   10.070  149.447   13.279  126.516   3.9796  121.994   5.4424 4.521713 6.742124 
1 1 1    4    5   29 o  210.680   4.7681  445.449   20.091  445.449   20.091  ?   ?   210.680   4.7681  ?   ?       ?      ? 
1 1 1    4    5   30 o   93.545   3.2986   88.005   6.0137   88.622   7.7002   87.040   9.6286   94.005   4.0956   93.084   5.1720 0.9216537 6.597241 
1 1 1    4    5   31 o   71.520   3.2545   51.341   4.5771   51.310   5.9527   51.387   7.1591   71.518   4.1617   71.522   5.0048 -0.3479004E-02 6.509044 
1 1 1    4    5   32 o   79.295   3.3241   61.943   5.2038   55.812   6.7330   71.040   8.2009   74.533   4.5168   84.056   4.8782 -9.522713 6.648149 
1 1 1    4    5   33 o   99.357   3.9623   98.569   7.7712  105.419   12.164   93.845   10.101  102.192   5.9514   96.522   5.2327 5.670227 7.924676 
1 1 1    4    5   34 o  257.823   7.9617  678.136   41.054  678.136   41.054  ?   ?   257.823   7.9617  ?   ?       ?      ? 
1 1 1    4    5   35 o   35.672   5.0773   12.855   3.6223   12.855   3.6223  ?   ?    35.672   5.0773  ?   ?       ?      ? 
1 1 1    4    5   36 o   85.861   3.5205   76.235   5.7285   80.125   7.1588   69.310   9.5518   89.155   4.0148   82.566   5.7843 6.588776 7.041095 
1 1 1    4    5   37 o   38.627   3.7628   15.022   2.6611   15.538   4.8981   14.806   3.1698   38.969   6.2847   38.286   4.1396 0.6824417 7.525511 
1 1 1    4    5   38 o   87.388   3.4045   79.568   5.5234   72.111   9.5729   83.290   6.7626   83.958   5.7010   90.819   3.7231 -6.861023 6.809041 
1 1 1    4    5   39 o   63.938   3.3687   42.756   4.0290   38.059   6.8461   45.244   4.9833   60.965   5.6148   66.912   3.7238 -5.946602 6.737386 
1 1 1    4    5   40 o   40.813   3.3243   17.405   2.6094   15.175   4.1498   18.864   3.3558   38.474   5.3929   43.152   3.8884 -4.677380 6.648544 
1 1 1    4    5   41 f   63.246   2.8351   40.388   3.5563   42.321   5.4403   38.946   4.6994   64.509   4.2167   61.983   3.7909 2.526760 5.670203 
1 1 1    4    5   42 f   53.934   3.8591   30.363   3.9771   30.985   4.9789   29.266   6.6108   54.993   4.5268   52.875   6.2514 2.118225 7.718283 
1 1 1    4    5   43 o   48.860   3.4335   24.825   3.3091   25.949   4.3992   23.361   5.0220   50.287   4.3740   47.433   5.2937 2.854069 6.866986 
1 1 1    4    5   44 o   20.365   4.6499   4.3750   2.1594   4.0450   3.1915   4.6536   2.9326   19.902   6.7350   20.829   6.4129 -0.9271946 9.299765 
1 1 1    4    5   45 o   17.078   4.4679   2.6331   2.0140   1.2542   3.5267   3.3004   2.4534   16.262   6.7067   17.893   5.9050 -1.631533 8.935834 
1 1 1    4    5   46 o   51.124   3.0174   27.933   2.8991   24.544   4.8451   29.824   3.6184   48.274   5.0184   53.974   3.3520 -5.699799 6.034890 
1 1 1    4    5   47 o   36.796   3.6775   15.276   2.4273   12.099   4.0154   17.105   3.0471   32.881   6.3319   40.711   3.7423 -7.830547 7.355072 
1 1 1    4    5   48 o   28.792   6.0430   8.6626   2.6009   12.189   8.5102   8.2993   2.7316   30.103   10.929   27.481   5.1602 2.621569 12.08602 
1 1 1    4    5   49 o   41.269   3.3534   18.013   2.7213   18.909   4.2925   17.410   3.5189   41.910   5.1211   40.628   4.3306 1.281940 6.706751 
1 1 1    4    5   50 o   16.809   4.0565   2.8535   1.7081   1.4817   2.3666   4.3452   2.4679   14.114   5.6122   19.503   5.8587 -5.389114 8.112975 
1 1 1    4    5   51 o   18.258   3.9576   3.6555   1.5999   4.8644   2.4126   2.7064   2.1376   20.541   5.6840   15.976   5.5084 4.564903 7.915215 
1 1 1    4    5   52 o   24.699   3.6493   6.8669   1.7814   8.8781   2.6232   5.1456   2.4268   28.513   4.6000   20.885   5.6664 7.628405 7.298543 
1 1 1    4    5   53 o   11.446   3.5546   0.0573   1.4997  -0.8540   2.7217   0.4547   1.7972   11.730   5.3288   11.163   4.7059 0.5672665 7.109231 
1 1 1    4    5   54 o   13.846   3.7400   1.8799   1.4480   0.2964   2.7812   2.4687   1.6960   12.861   5.6431   14.832   4.9097 -1.970586 7.479922 
1 1 1    4    5   55 o   14.273   3.7740   1.1753   1.7120  -1.6723   2.3638   4.3170   2.4829   9.9522   4.6687   18.593   5.9309 -8.640863 7.547969 
1 1 1    4    6    0 o  243.707   3.6333  595.217   25.020  595.217   25.020  595.217   25.020  243.707   5.1383  243.707   5.1383 -0.000000 0.000000 
1 1 1    4    6    1 o  131.899   2.7502  174.138   7.2551  174.609   10.265  173.667   10.255  132.077   3.8861  131.720   3.8928 0.3567200 5.500496 
1 1 1    4    6    2 o  399.399   5.2460  1600.73   41.901  1575.03   59.251  1626.44   59.263  396.181   7.4778  402.617   7.3597 -6.436249 10.49203 
1 1 1    4    6    3 o  281.919   4.0149  796.762   22.618  835.751   31.999  757.835   31.974  288.828   5.5394  275.010   5.8132 13.81842 8.029805 
1 1 1    4    6    4 o  416.026   5.4291  1736.67   45.166  1701.58   63.866  1771.78   63.882  411.808   7.7543  420.244   7.6006 -8.436157 10.85813 
1 1 1    4    6    5 o  137.540   2.8014  189.337   7.7051  185.721   10.894  192.956   10.900  136.225   3.9984  138.855   3.9249 -2.629974 5.602859 
1 1 1    4    6    6 o  311.484   5.4473  987.445   31.711  1015.75   38.811  930.600   55.001  318.451   6.0938  304.517   9.0309 13.93405 10.89456 
1 1 1    4    6    7 o  160.827   3.3027  253.291   9.2246  247.851   10.612  270.111   18.661  157.400   3.3709  164.254   5.6805 -6.853531 6.605425 
1 1 1    4    6    8 o  478.437   6.8760  2271.66   57.178  2247.63   65.979  2344.13  114.585  473.743   6.9636  483.131   11.859 -9.387909 13.75204 
1 1 1    4    6    9 o  373.120   5.4706  1360.97   35.665  1327.26   41.129  1463.16   71.612  364.164   5.6470  382.076   9.3714 -17.91177 10.94126 
1 1 1    4    6   10 o  318.586   3.9869  1015.53   24.876  1014.76   32.074  1016.70   39.408  318.458   5.0358  318.714   6.1823 -0.2556152 7.973723 
1 1 1    4    6   11 o  543.758   8.4064  2975.73   86.009  2937.61  149.060  2994.75  105.308  540.843   13.780  546.673   9.6317 -5.830261 16.81273 
1 1 1    4    6   12 o   59.231   3.7007   0.0000   0.0000  ?   ?    35.095   4.3840  ?   ?    59.231   3.7007      ?      ? 
1 1 1    4    6   13 o  412.047   7.6108   0.0000   0.0000  ?   ?   1700.14   62.720  ?   ?   412.047   7.6108      ?      ? 
1 1 1    4    6   14 o  133.833   3.8094   0.0000   0.0000  ?   ?   179.180   10.196  ?   ?   133.833   3.8094      ?      ? 
1 1 1    4    6   15 o  123.168   3.8464  151.866   9.4731  154.821   13.361  148.878   13.433  124.375   5.3713  121.962   5.5072 2.412773 7.692847 
1 1 1    4    6   16 o  302.526   5.1969  930.189   29.462  956.680   36.144  877.728   50.862  309.135   5.8460  295.918   8.5940 13.21674 10.39382 
1 1 1    4    6   17 o  125.780   3.3506  157.447   7.9405  160.943   13.848  155.735   9.6921  126.799   5.4607  124.762   3.8843 2.037033 6.701260 
1 1 1    4    6   18 o  302.586   5.1151  920.363   29.121  910.045   50.502  925.503   35.643  301.189   8.3837  303.983   5.8626 -2.794617 10.23020 
1 1 1    4    6   19 o  438.652   5.6671  1931.72   49.707  1982.50   70.450  1881.39   70.144  444.411   7.9262  432.893   8.1017 11.51730 11.33418 
1 1 1    4    6   20 o  406.924   6.4322  1686.94   49.114  1731.85   60.309  1598.50   84.628  415.461   7.2581  398.388   10.621 17.07275 12.86440 
1 1 1    4    6   21 o  260.312   5.4214  680.880   28.219  683.564   40.352  678.311   39.478  260.803   7.7362  259.822   7.5972 0.9810486 10.84280 
1 1 1    4    6   22 o  178.862   3.7698  321.527   12.812  323.040   15.838  318.663   21.791  179.554   4.4104  178.171   6.1151 1.383850 7.539681 
1 1 1    4    6   23 o  158.442   3.5862  253.110   10.802  256.279   13.389  247.201   18.282  159.939   4.1857  156.945   5.8244 2.994263 7.172368 
1 1 1    4    6   24 o   66.348   3.0688   43.975   3.9710   43.495   5.0681   44.738   6.3909   65.896   3.8455   66.800   4.7836 -0.9042740 6.137636 
1 1 1    4    6   25 o   68.385   3.0859   46.649   4.1096   45.887   5.2253   47.885   6.6542   67.675   3.8606   69.095   4.8152 -1.420441 6.171734 
1 1 1    4    6   26 o  143.991   3.5125  207.385   9.6667  205.842   11.995  210.245   16.326  143.299   4.1854  144.682   5.6421 -1.382553 7.025055 
1 1 1    4    6   27 o  149.904   3.5444  230.821   10.048  243.390   12.535  208.224   16.808  155.839   4.0218  143.968   5.8374 11.87119 7.088710 
1 1 1    4    6   28 o  115.913   3.3361  136.685   7.4158  141.903   9.3541  127.857   12.167  118.990   3.9306  112.837   5.3915 6.153534 6.672183 
1 1 1    4    6   29 o  148.640   3.5147  226.677   9.9065  238.450   12.384  205.754   16.509  154.219   4.0150  143.061   5.7699 11.15863 7.029410 
1 1 1    4    6   30 o  144.229   3.5180  211.912   9.6689  219.372   12.094  198.695   16.097  147.898   4.0885  140.560   5.7261 7.337967 7.035921 
1 1 1    4    6   31 o   18.184   4.3458   2.8024   1.8822   4.4261   2.9926   1.7398   2.4209   20.981   6.4820   15.388   5.7904 5.592812 8.691659 
1 1 1    4    6   32 o  124.584   3.3935  157.388   8.1179  160.947   10.212  151.277   13.380  126.616   4.0328  122.552   5.4590 4.063148 6.787046 
1 1 1    4    6   33 o   85.690   4.2365   75.429   7.0195   68.669   11.191   79.814   9.0129   82.351   6.7948   89.029   5.0618 -6.677490 8.472923 
1 1 1    4    6   34 o  154.151   4.3036  239.767   13.213  249.334   19.753  232.020   17.775  156.857   6.2966  151.445   5.8683 5.412750 8.607242 
1 1 1    4    6   35 o  133.018   4.1338  178.176   10.997  178.176   10.997  ?   ?   133.018   4.1338  ?   ?       ?      ? 
1 1 1    4    6   36 o  171.024   6.2879  298.516   21.508  298.516   21.508  ?   ?   171.024   6.2879  ?   ?       ?      ? 
1 1 1    4    6   37 o   14.206   6.1388  -0.2846   3.1935  -0.2846   3.1935  ?   ?    14.206   6.1388  ?   ?       ?      ? 
1 1 1    4    6   38 o   25.299   4.3066   6.8340   2.1794   5.1807   3.0669   8.5206   3.0975   22.204   6.4969   28.395   5.6549 -6.191496 8.613203 
1 1 1    4    6   39 o   50.584   2.9392   26.109   2.9304   24.823   4.4800   27.070   3.8742   49.424   4.5323   51.743   3.7437 -2.319298 5.878491 
1 1 1    4    6   40 o   80.592   2.7627   65.646   4.4305   67.478   6.6459   64.181   5.9440   81.555   4.0745   79.630   3.7322 1.925484 5.525482 
1 1 1    4    6   41 o   20.876   4.9815   3.6001   2.3143   2.3863   2.7405   6.6177   4.3210   16.803   6.1920   24.949   7.8053 -8.146055 9.963085 
1 1 1    4    6   42 o   51.158   3.5238   27.094   3.5806   28.386   4.8674   25.571   5.2860   52.596   4.6272   49.719   5.3159 2.877228 7.047637 
1 1 1    4    6   43 o   61.663   3.3417   39.985   4.0095   43.495   5.2601   35.119   6.1943   65.211   4.0331   58.115   5.3293 7.095963 6.683382 
1 1 1    4    6   44 o  103.836   4.0257  114.723   7.1996  110.313   14.229  116.241   8.3469  101.143   7.0339  106.529   3.9177 -5.385147 8.051373 
1 1 1    4    6   45 o   32.348   4.1548   10.802   2.4753   12.705   4.4047   9.9240   2.9925   33.828   6.7494   30.869   4.8472 2.959515 8.309658 
1 1 1    4    6   46 o   65.287   2.8869   45.020   3.5756   41.160   5.9401   47.213   4.4777   62.654   4.7404   67.920   3.2963 -5.265945 5.773814 
1 1 1    4    6   47 o   42.752   3.2102   18.695   2.6495   20.897   4.4543   17.490   3.2961   44.441   5.0114   41.063   4.0134 3.378208 6.420393 
1 1 1    4    6   48 o   20.070   5.5473   0.8938   1.9680   10.589   6.9626   0.0521   2.0516   28.684   9.9364   11.457   4.9351 17.22749 11.09451 
1 1 1    4    6   49 o   20.075   5.0668   4.6843   2.3641  -3.5117   7.6360   5.5532   2.4863   18.017   8.4409   22.134   5.6074 -4.117147 10.13367 
1 1 1    4    6   50 o   19.888   4.3173   4.6542   1.8568   3.6600   3.3289   5.1032   2.2371   18.574   6.8264   21.202   5.2875 -2.628483 8.634645 
1 1 1    4    6   51 o   41.630   3.0449   18.415   2.5192   21.387   3.6813   15.798   3.4549   44.899   4.0996   38.361   4.5032 6.537720 6.089746 
1 1 1    4    6   52 o   18.560   4.5243   4.0381   2.0418   4.2138   2.7968   3.8376   2.9876   18.867   6.3048   18.254   6.4905 0.6124210 9.048602 
1 1 1    4    6   53 o   10.265   3.2346  -0.2902   1.3046  -0.6810   2.1805  -0.0723   1.6282   10.619   4.8034   9.9103   4.3332 0.7090025 6.469117 
1 1 1    4    6   54 o   29.528   3.9128   10.002   2.2458   8.4544   2.9290   12.211   3.4986   26.526   5.6854   32.530   5.3774 -6.004305 7.825582 
1 1 1    4    7    0 o  338.562   4.5876  1148.85   43.895  1148.85   43.895  1148.85   43.895  338.562   6.4879  338.562   6.4879 -0.000000 0.000000 
1 1 1    4    7    1 o  522.491   6.5852  2743.09   68.814  2748.53   97.317  2737.65   97.319  523.012   9.3036  521.971   9.3222 1.040894 13.17043 
1 1 1    4    7    2 o  152.952   2.9130  234.197   8.9084  227.689   12.594  240.715   12.603  150.823   4.1750  155.081   4.0634 -4.258301 5.825937 
1 1 1    4    7    3 o  621.427   7.7225  3884.92   95.979  3871.79  135.732  3898.06  135.737  620.370   10.940  622.484   10.903 -2.113464 15.44499 
1 1 1    4    7    4 o  224.731   4.4053  514.812   18.479  531.791   22.618  480.719   32.050  230.479   4.9067  218.984   7.3179 11.49438 8.810637 
1 1 1    4    7    5 o  208.445   4.1254  435.059   16.179  434.991   19.772  435.196   28.145  208.469   4.7421  208.421   6.7520 0.4817200E-01 8.250867 
1 1 1    4    7    6 o   94.066   3.2639   89.130   5.7133   90.155   6.9326   86.959   10.087   94.928   3.6515   93.204   5.4111 1.723740 6.527874 
1 1 1    4    7    7 o  513.063   7.7849  2624.88   75.465  2590.67   92.337  2693.71  130.961  508.358   9.0819  517.768   12.647 -9.411011 15.56981 
1 1 1    4    7    8 o  227.372   4.1664  507.581   17.924  488.221   21.839  547.539   31.374  220.887   4.9434  233.858   6.7080 -12.97139 8.332736 
1 1 1    4    7    9 o  413.441   5.2998  1711.60   43.822  1693.09   61.875  1730.23   62.072  411.195   7.5238  415.686   7.4662 -4.490204 10.59963 
1 1 1    4    7   10 o  736.156   12.646   0.0000   0.0000  ?   ?   5438.86  186.193  ?   ?   736.156   12.646      ?      ? 
1 1 1    4    7   11 f  169.398   3.7337  283.390   12.098  299.789   20.603  274.760   14.946  173.075   5.9522  165.721   4.5095 7.354095 7.467493 
1 1 1    4    7   12 o   27.855   3.2096   7.7559   1.7872   7.5425   2.4819   7.9858   2.5757   27.457   4.5195   28.252   4.5584 -0.7952652 6.419103 
1 1 1    4    7   13 f  204.850   4.1856  422.534   16.070  412.679   27.995  427.378   19.626  203.026   6.8945  206.674   4.7480 -3.647675 8.371193 
1 1 1    4    7   14 f  111.593   3.2601  125.297   6.8975  126.818   8.5221  122.408   11.744  112.591   3.7845  110.595   5.3096 1.996223 6.520289 
1 1 1    4    7   15 o  294.116   5.0198  865.755   27.889  864.472   34.209  868.297   48.159  293.866   5.8205  294.366   8.1801 -0.4998474 10.03953 
1 1 1    4    7   16 o  119.648   3.3277  144.121   7.5442  145.999   9.3175  140.547   12.855  120.801   3.8565  118.496   5.4242 2.305313 6.655437 
1 1 1    4    7   17 o  361.839   5.9872  1320.49   40.705  1290.26   70.558  1335.57   49.835  358.545   9.8395  365.133   6.8242 -6.588135 11.97436 
1 1 1    4    7   18 o   31.651   4.3100   12.078   2.3782   6.2519   4.2935   14.657   2.8565   25.033   7.7702   38.270   3.7320 -13.23658 8.619955 
1 1 1    4    7   19 o  222.541   3.3990  495.833   15.125  509.227   21.558  482.847   21.227  225.502   4.7800  219.580   4.8336 5.922058 6.797944 
1 1 1    4    7   20 o   69.379   3.7334   48.175   5.0915   48.505   7.9856   47.949   6.6092   69.567   5.7395   69.191   4.7760 0.3755569 7.466771 
1 1 1    4    7   21 o  233.898   4.1469  533.648   18.323  594.550   32.387  504.977   22.221  243.334   6.6548  224.462   4.9499 18.87215 8.293885 
1 1 1    4    7   22 o  235.702   3.6182  557.038   17.056  560.500   24.271  553.662   23.972  236.423   5.1330  234.981   5.1008 1.442474 7.236440 
1 1 1    4    7   23 o  101.217   2.6316  102.729   5.3169  100.233   7.7081  104.994   7.3435  100.037   3.8526  102.396   3.5858 -2.359093 5.263157 
1 1 1    4    7   24 o  124.364   3.3225  155.834   7.9032  157.747   9.8648  152.406   13.206  125.483   3.9307  123.245   5.3576 2.238419 6.644923 
1 1 1    4    7   25 o   85.935   3.1299   73.389   5.2269   71.375   6.6064   76.758   8.5466   84.397   3.9139   87.472   4.8853 -3.075104 6.259787 
1 1 1    4    7   26 o  206.428   4.0859  427.703   16.046  426.887   19.833  429.251   27.301  206.287   4.8071  206.568   6.6083 -0.2813721 8.171791 
1 1 1    4    7   27 o  116.267   3.3218  135.630   7.4239  135.741   9.2973  135.435   12.333  116.381   3.9943  116.154   5.3087 0.2278900 6.643566 
1 1 1    4    7   28 o  165.341   3.6852  276.431   11.608  281.044   14.440  268.006   19.517  167.410   4.3128  163.272   5.9768 4.138321 7.370360 
1 1 1    4    7   29 o  188.175   3.9257  354.882   14.114  352.535   17.511  359.234   23.844  187.426   4.6715  188.923   6.3104 -1.496689 7.851388 
1 1 1    4    7   30 o   14.084   4.0727   0.6109   1.5887   1.4439   3.2453   0.3483   1.8219   16.544   6.5739   11.625   4.8096 4.918180 8.145458 
1 1 1    4    7   31 o  132.515   3.4535  177.678   8.7948  181.110   11.065  171.790   14.492  134.354   4.1179  130.676   5.5452 3.678513 6.907016 
1 1 1    4    7   32 o   31.831   4.0094   10.383   2.4929   11.366   3.5619   9.4401   3.4902   33.594   5.3015   30.068   6.0164 3.526335 8.018888 
1 1 1    4    7   33 o  134.300   4.1493  181.674   11.078  185.986   16.691  178.279   14.809  135.657   6.1518  132.943   5.5699 2.714478 8.298663 
1 1 1    4    7   34 o   80.656   5.0531   0.0000   0.0000  ?   ?    65.652   8.1513  ?   ?    80.656   5.0531      ?      ? 
1 1 1    4    7   35 o   78.624   3.6259   62.536   5.6962   62.014   8.2184   63.019   7.9020   78.287   5.2489   78.961   5.0038 -0.6743546 7.251822 
1 1 1    4    7   36 o   16.911   6.6368   1.7830   3.2700   1.7830   3.2700  ?   ?    16.911   6.6368  ?   ?       ?      ? 
1 1 1    4    7   37 o   80.893   4.1119   66.124   6.6524   66.124   6.6524  ?   ?    80.893   4.1119  ?   ?       ?      ? 
1 1 1    4    7   38 o  108.551   4.0850  119.258   8.8686  119.258   8.8686  ?   ?   108.551   4.0850  ?   ?       ?      ? 
1 1 1    4    7   39 o   59.909   3.3558   36.496   3.9892   36.086   5.3064   37.028   6.0494   59.588   4.4526   60.229   5.0220 -0.6414146 6.711609 
1 1 1    4    7   40 o   26.289   4.4256   7.5945   2.3296   5.3933   3.4342   9.4709   3.1707   22.647   6.9330   29.931   5.5024 -7.284069 8.851140 
1 1 1    4    7   41 o  116.608   3.5340  138.606   7.8518  136.714   9.7039  142.193   13.362  115.895   4.1865  117.322   5.6947 -1.427788 7.067976 
1 1 1    4    7   42 o   65.448   3.3089   44.545   4.2399   47.225   5.5699   40.853   6.5383   68.020   4.0943   62.876   5.1993 5.143970 6.617836 
1 1 1    4    7   43 o   50.197   4.2594   23.403   3.3645   31.927   8.1724   21.663   3.6918   54.371   7.5154   46.022   4.0109 8.348270 8.518727 
1 1 1    4    7   44 o   32.647   3.9244   12.512   2.3019   7.4017   3.6120   16.007   2.9871   25.750   6.8802   39.544   3.7769 -13.79420 7.848725 
1 1 1    4    7   45 o   26.635   4.3270   6.3793   2.1206   12.433   4.1253   4.2051   2.4723   33.574   6.3741   19.696   5.8533 13.87860 8.653926 
1 1 1    4    7   46 o   50.517   3.4863   27.893   3.2718   23.746   5.5174   30.142   4.0633   46.971   5.8732   54.064   3.7579 -7.092808 6.972506 
1 1 1    4    7   47 o   26.734   5.6778   8.6082   2.7609   6.1650   7.6295   8.9763   2.9616   24.859   10.003   28.609   5.3738 -3.749983 11.35553 
1 1 1    4    7   48 f   42.906   5.0193   16.565   2.9396   28.645   8.4682   14.909   3.1345   48.057   9.1401   37.755   4.1511 10.30220 10.03860 
1 1 1    4    7   49 o   15.813   5.1582  -2.0393   1.4402   7.2012   7.1002  -2.4358   1.4708   24.716   9.7544   6.9101   3.3585 17.80563 10.31635 
1 1 1    4    7   50 o   19.273   5.1829   3.8883   2.1221  -0.5358   7.6982   4.2521   2.2076   19.228   8.8064   19.318   5.4676 -0.9024429E-01 10.36571 
1 1 1    4    7   51 f   46.043   3.3471   18.606   2.7671   35.620   5.6078   13.130   3.1814   57.176   4.9040   34.910   4.5566 22.26562 6.694104 
1 1 1    4    7   52 o   16.343   4.4471   2.4771   2.1382   4.0370   3.0130   0.8946   3.0348   18.549   6.5258   14.137   6.0432 4.412298 8.894165 
1 1 1    4    7   53 o   43.127   3.2274   20.583   2.7122   20.841   3.4936   20.191   4.3029   43.959   3.9737   42.295   5.0867 1.663330 6.454850 
1 1 1    4    7   54 f   18.741   4.6038   4.3070   2.1147   4.0304   2.9417   4.6027   3.0422   18.251   6.4453   19.230   6.5756 -0.9794216 9.207631 
1 1 1    4    8    0 o  219.676   4.9031  484.525   30.398  484.525   30.398  484.525   30.398  219.676   6.9341  219.676   6.9341 -0.000000 0.000000 
1 1 1    4    8    1 o  181.708   4.4330  330.744   16.110  327.258   22.754  334.248   22.812  180.747   6.2943  182.669   6.2439 -1.922470 8.865968 
1 1 1    4    8    2 o   69.903   3.6241   49.008   5.0560   50.712   7.0057   47.156   7.3041   71.176   4.9214   68.630   5.3214 2.546341 7.248262 
1 1 1    4    8    3 o  363.151   6.8911  1323.84   50.042  1348.52   70.704  1299.06   70.837  366.557   9.6444  359.745   9.8455 6.812561 13.78218 
1 1 1    4    8    4 o  217.968   4.8433  475.871   21.109  462.849   29.725  489.120   29.983  214.956   6.9142  220.980   6.7841 -6.023254 9.686608 
1 1 1    4    8    5 o  283.081   5.7755  803.719   32.664  844.046   46.102  763.070   46.286  290.233   7.9422  275.928   8.3873 14.30508 11.55101 
1 1 1    4    8    6 o   85.248   3.6810   72.991   6.2533   77.799   8.6899   67.828   9.0056   88.174   4.9277   82.323   5.4697 5.850800 7.362056 
1 1 1    4    8    7 o  406.405   6.4000  1643.47   49.130  1620.26   60.078  1690.32   85.362  402.239   7.4680  410.571   10.396 -8.331696 12.79996 
1 1 1    4    8    8 o  279.003   3.9676  779.248   22.123  742.112   31.201  816.796   31.373  272.312   5.7288  285.695   5.4906 -13.38293 7.935116 
1 1 1    4    8    9 o  107.631   3.6675   0.0000   0.0000  ?   ?   115.879   7.8947  ?   ?   107.631   3.6675      ?      ? 
1 1 1    4    8   10 o  328.146   5.7927  1105.29   35.340  1003.39   61.263  1156.11   43.264  316.431   9.6803  339.862   6.3649 -23.43091 11.58539 
1 1 1    4    8   11 o  530.653   8.1258  2801.70   81.625  2755.21   99.983  2894.59  141.339  524.355   9.5339  536.951   13.161 -12.59515 16.25157 
1 1 1    4    8   12 o   97.560   3.7280   94.902   7.2608  101.494   10.656   89.190   9.9198  100.710   5.2907   94.409   5.2536 6.301651 7.455998 
1 1 1    4    8   13 o  487.742   5.6292  2399.16   53.620  2462.18   69.269  2304.94   84.698  495.882   6.9845  479.602   8.8300 16.28012 11.25840 
1 1 1    4    8   14 o  337.635   4.1769  1150.02   27.536  1184.54   35.597  1098.58   43.452  344.034   5.1734  331.236   6.5591 12.79813 8.353811 
1 1 1    4    8   15 o  185.038   3.1112  342.468   11.511  351.717   16.457  333.608   16.107  187.484   4.3890  182.593   4.4107 4.890717 6.222380 
1 1 1    4    8   16 o  219.019   3.3851  480.000   14.827  486.299   21.125  473.885   20.814  220.435   4.7918  217.603   4.7826 2.831467 6.770132 
1 1 1    4    8   17 o  132.423   2.7715  175.421   7.3375  177.523   10.547  173.449   10.214  133.190   3.9594  131.655   3.8792 1.535156 5.543050 
1 1 1    4    8   18 o  336.354   5.6798  1141.03   35.914  1119.99   62.256  1151.53   43.968  333.793   9.3255  338.914   6.4866 -5.120636 11.35961 
1 1 1    4    8   19 f  224.470   4.9459  505.501   22.200  497.715   31.514  513.172   31.279  222.746   7.0740  226.194   6.9143 -3.448120 9.891855 
1 1 1    4    8   20 o  353.296   6.5853  1256.44   46.512  1308.09   66.320  1206.44   65.248  360.469   9.1991  346.123   9.4255 14.34576 13.17059 
1 1 1    4    8   21 o  155.648   2.9546  242.547   9.1946  248.665   13.203  236.785   12.813  157.552   4.1899  153.744   4.1669 3.808044 5.909139 
1 1 1    4    8   22 o  286.493   4.0732  823.617   23.338  828.097   33.179  819.231   32.833  287.262   5.7751  285.725   5.7455 1.536774 8.146311 
1 1 1    4    8   23 o  172.133   3.0836  297.201   10.605  287.771   15.174  306.205   14.828  169.452   4.4775  174.815   4.2412 -5.363007 6.167287 
1 1 1    4    8   24 o   73.213   2.5182   53.368   3.6764   58.596   5.4454   48.990   4.9838   76.488   3.5596   69.938   3.5630 6.550049 5.036471 
1 1 1    4    8   25 o   75.553   2.5265   56.723   3.8006   64.584   5.6507   50.230   5.1358   80.296   3.5187   70.809   3.6265 9.486847 5.052977 
1 1 1    4    8   26 o  323.561   5.4985  1042.61   33.863  1014.64   41.639  1097.24   58.190  317.612   6.5550  329.510   8.8298 -11.89868 10.99700 
1 1 1    4    8   27 o  258.397   4.7032  657.599   23.257  625.304   28.646  720.048   39.835  249.489   5.7409  267.305   7.4512 -17.81667 9.406318 
1 1 1    4    8   28 o  178.308   3.7990  319.498   12.952  319.830   16.115  318.893   21.768  178.556   4.5127  178.060   6.1126 0.4960938 7.597936 
1 1 1    4    8   29 o   30.225   3.9785   9.3797   2.3419   9.0124   3.4574   9.6911   3.1834   29.388   6.0876   31.062   5.1241 -1.674252 7.957068 
1 1 1    4    8   30 o   72.487   3.2334   53.377   4.6022   56.667   6.0773   48.952   7.0469   75.167   4.0425   69.806   5.0475 5.361229 6.466756 
1 1 1    4    8   31 o   76.618   3.3628   59.145   5.1247   60.674   6.9476   57.321   7.5898   77.728   4.4691   75.507   5.0259 2.221191 6.725506 
1 1 1    4    8   32 o  120.607   3.8651  146.338   9.3125  151.844   13.572  141.439   12.802  122.736   5.5288  118.477   5.4026 4.258606 7.730174 
1 1 1    4    8   34 o   72.799   4.9616   0.0000   0.0000  ?   ?    53.495   7.2241  ?   ?    72.799   4.9616      ?      ? 
1 1 1    4    8   35 o   49.771   4.5649   23.886   4.0550   28.320   8.0263   22.367   4.6987   52.517   7.6416   47.025   4.9960 5.492489 9.129861 
1 1 1    4    8   36 o  135.150   3.4841  191.301   8.9485  208.645   11.362  162.970   14.522  143.813   3.9503  126.488   5.7403 17.32524 6.968199 
1 1 1    4    8   37 o   42.347   5.2233   18.254   4.4239   18.254   4.4239  ?   ?    42.347   5.2233  ?   ?       ?      ? 
1 1 1    4    8   38 o   77.078   4.3088   60.211   6.6423   60.211   6.6423  ?   ?    77.078   4.3088  ?   ?       ?      ? 
1 1 1    4    8   39 o   23.894   7.6375   5.9318   4.1159   5.9318   4.1159  ?   ?    23.894   7.6375  ?   ?       ?      ? 
1 1 1    4    8   40 o   87.980   4.3324   78.730   7.6233   78.730   7.6233  ?   ?    87.980   4.3324  ?   ?       ?      ? 
1 1 1    4    8   41 o   58.347   3.4885   34.994   4.0640   36.724   5.6946   33.199   5.8016   59.872   4.7556   56.823   5.1050 3.048676 6.976904 
1 1 1    4    8   42 o   35.524   4.2825   13.263   2.9279   14.063   4.5996   12.718   3.7964   36.028   6.6319   35.021   5.4201 1.006397 8.565040 
1 1 1    4    8   43 o   94.872   2.7646   91.431   5.2232   97.491   7.8387   86.593   7.0047   97.628   4.0146   92.116   3.8021 5.511971 5.529294 
1 1 1    4    8   44 o   82.083   2.8205   68.054   4.5822   77.160   7.1358   61.665   5.9773   86.606   4.1197   77.559   3.8534 9.047371 5.640982 
1 1 1    4    8   45 o   61.397   2.9069   38.237   3.5070   42.648   5.6111   35.410   4.4926   64.121   4.3754   58.674   3.8285 5.446522 5.813898 
1 1 1    4    8   46 o   48.380   4.1274   25.528   3.4894   24.408   6.7081   25.943   4.0857   46.761   7.1728   50.000   4.0858 -3.239231 8.254820 
1 1 1    4    8   47 o   26.246   5.8337   7.4098   2.6163   8.7592   7.5695   7.2267   2.7881   27.034   10.221   25.458   5.6261 1.575998 11.66736 
1 1 1    4    8   48 f   35.213   4.0774   13.458   2.4184   14.105   4.8008   13.238   2.7995   34.778   7.1473   35.649   3.9266 -0.8702316 8.154835 
1 1 1    4    8   49 o   46.105   3.8477   22.585   3.4810   29.703   5.4005   17.526   4.5530   52.347   5.1583   39.863   5.7107 12.48373 7.695492 
1 1 1    4    8   50 o   32.441   4.3863   0.0000   0.0000  ?   ?    11.236   2.8459  ?   ?    32.441   4.3863      ?      ? 
1 1 1    4    8   51 o   11.427   4.6981   0.0000   0.0000  ?   ?    0.6715   1.7253  ?   ?    11.427   4.6981      ?      ? 
1 1 1    4    8   52 o   16.127   4.4417   2.4197   2.1362   1.0130   3.1680   3.5927   2.8928   14.479   6.1815   17.775   6.3800 -3.296350 8.883417 
1 1 1    4    8   53 o   13.696   3.9201   1.2351   1.7070   2.5702   2.5282   0.1166   2.3140   15.627   5.9076   11.764   5.1546 3.863028 7.840253 
1 1 1    4    8   54 o   27.820   3.4336   8.8092   1.8642   8.7793   2.7339   8.8351   2.5485   27.428   5.1730   28.213   4.5166 -0.7850151 6.867270 
1 1 1    4    9    0 o  296.699   5.9350  883.443   49.718  883.443   49.718  883.443   49.718  296.699   8.3933  296.699   8.3933 -0.000000 0.000000 
1 1 1    4    9    1 o  222.776   4.9258  497.172   21.939  480.877   30.982  513.561   31.071  219.109   7.0701  226.443   6.8606 -7.334656 9.851630 
1 1 1    4    9    2 o  184.434   4.4289  341.007   16.286  307.936   22.896  374.873   23.170  175.363   6.5282  193.506   5.9868 -18.14383 8.857760 
1 1 1    4    9    3 o  515.073   9.2278  2666.79   95.050  2710.42  134.353  2623.09  134.488  519.313   12.936  510.833   13.164 8.480133 18.45564 
1 1 1    4    9    4 o  977.945   14.602  9656.64  269.395  9742.57  466.576  9613.67  329.951  979.293   23.822  976.598   16.893 2.694702 29.20379 
1 1 1    4    9    5 o  352.321   4.3077  1244.52   29.713  1252.52   38.354  1232.51   46.990  353.775   5.4207  350.866   6.6963 2.908569 8.615363 
1 1 1    4    9    6 o  364.876   4.9092  1333.12   35.816  1298.92   50.647  1367.33   50.656  360.189   7.0306  369.563   6.8535 -9.374084 9.818366 
1 1 1    4    9    7 o  392.501   6.2265  1521.98   46.411  1477.44   56.878  1610.71   80.281  384.131   7.4035  400.872   10.013 -16.74103 12.45304 
1 1 1    4    9    8 o  116.778   3.1512  134.162   7.0497  128.874   8.7097  144.208   12.005  113.504   3.8367  120.053   4.9998 -6.548935 6.302302 
1 1 1    4    9    9 o  681.145   11.914  4669.40  162.297  4615.60  229.724  4723.00  229.322  677.199   16.961  685.090   16.737 -7.891113 23.82857 
1 1 1    4    9   10 o  591.527   10.449  3516.67  123.608  3487.09  175.029  3546.10  174.588  589.029   14.857  594.025   14.695 -4.995605 20.89730 
1 1 1    4    9   11 o  879.704   12.808  7760.38  212.921  7680.31  260.807  7920.40  368.694  874.040   14.920  885.368   20.822 -11.32819 25.61506 
1 1 1    4    9   12 o  378.455   6.1275  1486.23   39.446  1536.00   45.571  1337.50   78.779  391.746   5.8164  365.164   10.787 26.58151 12.25504 
1 1 1    4    9   13 f   40.581   2.7038   16.022   2.1140   14.900   2.6169   18.129   3.5866   38.594   3.3903   42.567   4.2129 -3.973114 5.407643 
1 1 1    4    9   14 o  478.503   4.9630  2293.53   47.487  2345.73   67.142  2241.29   67.172  483.961   6.9367  473.046   7.0999 10.91415 9.926074 
1 1 1    4    9   15 o  275.978   3.5103  763.245   19.340  815.679   27.330  710.655   27.371  285.492   4.7865  266.464   5.1359 19.02777 7.020539 
1 1 1    4    9   16 o  122.171   2.4588  150.108   5.8941  153.542   7.6762  145.175   9.2005  123.888   3.0980  120.453   3.8191 3.434593 4.917668 
1 1 1    4    9   17 o  250.247   3.7354  627.228   18.694  625.913   26.596  628.512   26.281  249.985   5.3195  250.509   5.2455 -0.5239563 7.470756 
1 1 1    4    9   18 o  273.298   3.9476  748.285   21.576  756.842   30.680  739.911   30.350  274.844   5.5814  271.752   5.5841 3.092010 7.895136 
1 1 1    4    9   20 o  192.570   4.1831  377.694   14.909  356.844   26.349  387.513   18.082  188.479   6.9900  196.662   4.5972 -8.183060 8.366256 
1 1 1    4    9   21 o  167.056   3.0508  279.628   10.190  279.211   14.597  280.026   14.231  166.930   4.3722  167.182   4.2561 -0.2521515 6.101664 
1 1 1    4    9   22 o  239.952   3.5871  577.278   17.213  583.214   24.520  571.510   24.170  241.167   5.0836  238.737   5.0621 2.429474 7.174112 
1 1 1    4    9   23 o  244.066   3.7246  597.747   18.176  587.636   25.857  607.623   25.555  242.014   5.3421  246.118   5.1917 -4.103836 7.449261 
1 1 1    4    9   24 o  302.452   4.2942  919.682   25.961  889.629   36.868  949.242   36.564  297.518   6.1959  307.385   5.9475 -9.867035 8.588481 
1 1 1    4    9   25 o  228.305   3.5704  523.316   16.294  511.201   23.232  535.047   22.861  225.688   5.1468  230.923   4.9499 -5.235184 7.140800 
1 1 1    4    9   26 o  175.633   3.1241  309.526   10.965  300.834   15.678  317.848   15.341  173.206   4.5257  178.059   4.3078 -4.853836 6.248128 
1 1 1    4    9   27 o  311.713   5.2439  981.593   30.925  986.241   38.066  972.570   53.034  313.207   6.0769  310.220   8.5478 2.986511 10.48781 
1 1 1    4    9   28 o  157.749   3.6313  251.431   10.962  255.321   13.704  244.518   18.267  159.553   4.2945  155.944   5.8570 3.608841 7.262697 
1 1 1    4    9   29 o  133.231   3.4188  181.704   8.7006  191.042   10.965  165.831   14.296  138.030   3.9720  128.432   5.5657 9.597733 6.837636 
1 1 1    4    9   30 o  197.130   4.0102  396.984   15.017  411.528   18.727  370.784   25.135  202.462   4.6249  191.798   6.5526 10.66351 8.020349 
1 1 1    4    9   31 o   19.648   5.1766   2.7989   2.2293   3.4323   5.2969   2.6625   2.4576   22.198   8.5040   17.098   5.9053 5.100191 10.35328 
1 1 1    4    9   32 o  135.173   5.8089  184.372   15.704  184.372   15.704  ?   ?   135.173   5.8089  ?   ?       ?      ? 
1 1 1    4    9   33 o   72.057   4.0940   50.251   5.6387   60.038   9.8285   45.449   6.8844   76.981   6.3837   67.133   5.1275 9.848282 8.187987 
1 1 1    4    9   34 o   14.516   4.6312   0.0845   1.8924  -7.6990   6.7552   0.7473   1.9713   16.378   7.7398   12.654   5.0879 3.724170 9.262319 
1 1 1    4    9   35 o   88.500   4.1062   79.312   7.0736   81.037   11.445   78.246   8.9978   89.113   6.4217   87.886   5.1190 1.226250 8.212326 
1 1 1    4    9   36 o   79.716   3.2961   65.748   5.1279   73.185   6.8180   56.062   7.7809   85.151   4.0035   74.282   5.2374 10.86874 6.592283 
1 1 1    4    9   37 f   66.858   3.3589   45.188   4.4597   43.666   5.9232   47.180   6.7766   65.615   4.5136   68.101   4.9754 -2.486176 6.717705 
1 1 1    4    9   38 o  114.997   4.1904  133.980   9.6376  133.980   9.6376  ?   ?   114.997   4.1904  ?   ?       ?      ? 
1 1 1    4    9   39 o   64.262   4.4267   41.992   5.6893   41.992   5.6893  ?   ?    64.262   4.4267  ?   ?       ?      ? 
1 1 1    4    9   40 o   60.645   4.7707   37.564   5.7863   37.564   5.7863  ?   ?    60.645   4.7707  ?   ?       ?      ? 
1 1 1    4    9   41 o   26.668   7.5979   7.8083   4.2495   7.8083   4.2495  ?   ?    26.668   7.5979  ?   ?       ?      ? 
1 1 1    4    9   42 o  104.297   3.4282  114.312   6.8913  121.649   8.8379  102.931   11.007  109.123   4.0495   99.471   5.5327 9.652405 6.856338 
1 1 1    4    9   43 o   20.872   4.5627   4.7449   2.4039  -0.0553   4.1650   7.1426   2.9437   16.120   6.9888   25.623   5.8677 -9.502691 9.125415 
1 1 1    4    9   44 o   69.909   3.4260   51.658   4.6914   56.679   6.2580   45.215   7.0887   74.176   4.2184   65.642   5.3995 8.534424 6.851980 
1 1 1    4    9   45 o   86.360   2.8827   75.937   4.9384   86.972   7.5943   67.851   6.5005   91.668   4.1423   81.053   4.0101 10.61513 5.765368 
1 1 1    4    9   46 o   19.228   4.5582   4.0838   2.2119   0.3706   4.2146   5.4954   2.5985   16.259   7.0395   22.196   5.7925 -5.936924 9.116321 
1 1 1    4    9   47 o   20.559   4.8364   3.8399   2.0521   7.0230   4.2597   2.8778   2.3418   24.401   7.7667   16.718   5.7653 7.682903 9.672716 
1 1 1    4    9   48 o   31.135   4.8129   10.345   2.4712   12.634   5.5049   9.7676   2.7655   31.882   8.4826   30.389   4.5501 1.492554 9.625885 
1 1 1    4    9   49 o   12.698   4.0323  -0.7354   1.6469   1.2226   3.8468  -1.1748   1.8223   16.147   6.8499   9.2490   4.2564 6.898426 8.064581 
1 1 1    4    9   50 o   29.428   5.9448   8.5778   2.4985   15.730   8.0734   7.8203   2.6275   32.450   10.712   26.407   5.1590 6.043163 11.88961 
1 1 1    4    9   51 o   35.740   5.7022   12.872   2.6933   22.216   8.3584   11.789   2.8450   38.356   10.565   33.125   4.2944 5.231632 11.40438 
1 1 1    4    9   52 f   22.889   4.9218   6.2617   2.4268   4.8480   3.0925   8.5273   3.9151   19.999   6.6298   25.780   7.2763 -5.780996 9.843691 
1 1 1    4    9   53 o   19.188   4.2317   3.8764   1.6749   6.5613   3.1715   2.8380   1.9724   22.621   6.6028   15.756   5.2946 6.864649 8.463462 
1 1 1    4    9   54 o   19.077   4.3268   4.4247   1.8204   4.9143   3.0270   4.1473   2.2786   19.667   6.5591   18.488   5.6448 1.179192 8.653663 
1 1 1    4   10    0 o  324.469   6.3228  1056.30   57.929  1056.30   57.929  1056.30   57.929  324.469   8.9418  324.469   8.9418 -0.000000 0.000000 
1 1 1    4   10    1 o  131.152   3.9295  172.153   10.307  171.145   14.606  173.152   14.546  130.769   5.5848  131.535   5.5293 -0.7657166 7.858906 
1 1 1    4   10    2 o  223.726   4.9775  502.343   22.196  454.858   31.408  549.713   31.370  213.126   7.3685  234.326   6.6938 -21.19925 9.954969 
1 1 1    4   10    3 o  261.387   4.7151  687.050   23.219  693.236   28.479  674.785   40.099  263.199   5.4102  259.575   7.7240 3.623718 9.430281 
1 1 1    4   10    4 o   76.665   3.1461   59.771   4.5889   62.136   5.7350   55.560   7.6508   78.814   3.6383   74.515   5.1337 4.298958 6.292227 
1 1 1    4   10    5 o  208.128   4.0985  432.855   16.144  431.487   19.831  435.541   27.796  207.668   4.7747  208.589   6.6629 -0.9212341 8.197043 
1 1 1    4   10    6 f  254.342   4.5752  641.183   22.079  627.974   27.083  667.354   38.123  250.511   5.4055  258.173   7.3831 -7.661438 9.150445 
1 1 1    4   10    7 o  194.254   3.9765  378.538   14.593  380.447   17.930  374.793   25.115  195.004   4.5973  193.504   6.4896 1.500015 7.952955 
1 1 1    4   10    8 o  764.852   13.115  5896.17  200.576  6055.40  283.889  5737.45  283.426  775.240   18.310  754.465   18.783 20.77484 26.23087 
1 1 1    4   10    9 o  528.359   8.3616  2815.17   83.029  2757.81  143.945  2843.77  101.642  524.008   13.735  532.710   9.5401 -8.702209 16.72312 
1 1 1    4   10   10 o  316.237   3.9629  990.051   24.653  944.712   31.781  1058.55   39.064  307.262   5.1716  325.212   6.0060 -17.94989 7.925743 
1 1 1    4   10   11 o  121.781   2.5515  149.914   6.0396  155.428   7.7616  141.452   9.6159  124.655   3.1132  118.908   4.0434 5.746811 5.103084 
1 1 1    4   10   12 o  742.532   7.2863  5531.69  108.171  5694.12  152.974  5369.24  152.980  753.471   10.151  731.594   10.455 21.87683 14.57263 
1 1 1    4   10   13 o  160.566   2.4196  257.929   7.7694  261.089   10.967  254.746   11.008  161.553   3.3942  159.578   3.4492 1.975601 4.839215 
1 1 1    4   10   14 o  335.523   3.7443  1126.90   25.122  1147.04   35.511  1106.72   35.546  338.527   5.2449  332.518   5.3450 6.009125 7.488528 
1 1 1    4   10   15 o   53.394   2.3245   28.629   2.4721   30.152   3.4068   26.934   3.5927   54.901   3.1027   51.886   3.4621 3.014534 4.648945 
1 1 1    4   10   16 o   65.384   2.9206   42.120   3.3919   41.360   3.9534   44.242   6.6028   64.296   3.0744   66.473   4.9666 -2.176582 5.841107 
1 1 1    4   10   17 o  173.898   2.8204  300.241   9.6597  289.304   12.508  316.402   15.205  170.019   3.6784  177.777   4.2765 -7.758408 5.640875 
1 1 1    4   10   18 o  213.025   3.8425  449.995   14.322  445.122   16.582  464.304   28.417  210.874   3.9317  215.175   6.6032 -4.300888 7.685060 
1 1 1    4   10   19 o   64.664   4.9409   0.0000   0.0000  ?   ?    41.899   6.3899  ?   ?    64.664   4.9409      ?      ? 
1 1 1    4   10   20 o  173.695   3.8596  307.614   12.522  288.323   21.709  317.232   15.329  169.448   6.4058  177.943   4.3072 -8.494202 7.719230 
1 1 1    4   10   21 o  169.206   3.0593  286.958   10.348  283.551   14.806  290.211   14.469  168.218   4.4010  170.194   4.2508 -1.975983 6.118674 
1 1 1    4   10   22 o  170.765   3.0641  292.299   10.460  288.783   14.969  295.654   14.622  169.755   4.4091  171.775   4.2562 -2.020020 6.128226 
1 1 1    4   10   23 o   41.151   2.8677   17.241   2.3170   15.182   3.4967   18.853   3.0937   38.916   4.4926   43.386   3.5653 -4.469978 5.735415 
1 1 1    4   10   24 o   59.124   3.2406   35.353   3.6882   36.193   4.6559   33.938   6.0434   60.099   3.8735   58.149   5.1964 1.949589 6.481242 
1 1 1    4   10   25 o   76.897   2.6036   59.308   3.9912   58.362   5.8602   60.126   5.4509   76.318   3.8393   77.476   3.5178 -1.157616 5.207219 
1 1 1    4   10   26 o  144.642   2.9520  210.212   8.5188  199.513   12.270  220.169   11.837  141.065   4.3490  148.218   3.9930 -7.152969 5.904044 
1 1 1    4   10   27 o  192.094   3.2377  370.199   12.435  369.481   17.789  370.885   17.390  191.904   4.6349  192.284   4.5219 -0.3794708 6.475327 
1 1 1    4   10   28 o  160.113   3.0152  257.351   9.6466  249.949   13.807  264.409   13.483  157.850   4.3735  162.377   4.1519 -4.527008 6.030404 
1 1 1    4   10   29 o  251.002   5.3426  636.535   26.815  626.629   38.069  646.290   37.777  249.034   7.6434  252.970   7.4667 -3.936157 10.68517 
1 1 1    4   10   30 o  188.192   4.5085  356.853   16.965  367.508   24.268  346.670   23.726  190.943   6.3548  185.441   6.3971 5.502121 9.017010 
1 1 1    4   10   31 f   32.003   4.6925   10.160   2.7265   12.353   4.9757   9.2184   3.2594   34.248   7.4711   29.757   5.6801 4.490881 9.385080 
1 1 1    4   10   32 o   69.108   3.2479   49.296   4.3695   58.632   5.9657   38.491   6.4179   76.409   3.9038   61.808   5.1918 14.60078 6.495764 
1 1 1    4   10   33 o   45.701   4.5994   19.545   3.7538   24.977   7.5326   17.750   4.3298   49.470   7.6133   41.933   5.1628 7.537006 9.198748 
1 1 1    4   10   34 o   62.459   4.3574   38.697   5.0321   42.119   9.2125   37.242   6.0075   64.206   7.1742   60.713   4.9475 3.492592 8.714763 
1 1 1    4   10   35 o   80.748   3.9736   63.318   6.1722   77.269   10.619   56.201   7.5850   87.043   6.1000   74.453   5.0938 12.58963 7.947106 
1 1 1    4   10   36 o  130.042   3.4756  176.368   8.6346  190.532   10.993  153.558   13.951  137.366   4.0014  122.718   5.6841 14.64757 6.951294 
1 1 1    4   10   37 o   47.061   3.6097   22.436   3.3735   26.466   4.9608   18.969   4.6010   51.011   4.8625   43.112   5.3362 7.899414 7.219333 
1 1 1    4   10   38 f   97.773   3.2941   99.535   6.2062  107.432   7.9889   87.515   9.8559  103.035   3.8768   92.511   5.3269 10.52387 6.588245 
1 1 1    4   10   39 o   91.864   4.2944   85.751   7.8899   85.751   7.8899  ?   ?    91.864   4.2944  ?   ?       ?      ? 
1 1 1    4   10   40 o   24.287   7.0778   6.3281   3.6470   6.3281   3.6470  ?   ?    24.287   7.0778  ?   ?       ?      ? 
1 1 1    4   10   41 o   75.809   4.6025   58.949   6.9781   58.949   6.9781  ?   ?    75.809   4.6025  ?   ?       ?      ? 
1 1 1    4   10   42 o   20.785   7.5448   4.0786   4.0556   4.0786   4.0556  ?   ?    20.785   7.5448  ?   ?       ?      ? 
1 1 1    4   10   43 o   17.331   4.6498   1.8277   1.9623   4.3766   4.0397   1.0406   2.2449   21.097   7.5426   13.566   5.4399 7.530864 9.299663 
1 1 1    4   10   44 o   27.179   4.6796   7.2102   2.4607   12.326   4.3516   4.8056   2.9835   33.318   6.7661   21.041   6.4664 12.27695 9.359136 
1 1 1    4   10   45 f   27.733   4.9986   8.8356   2.8130   10.547   3.9674   7.1053   3.9891   30.561   6.6752   24.905   7.4421 5.656666 9.997127 
1 1 1    4   10   46 o   24.453   6.9816   0.0000   0.0000  ?   ?    6.8570   3.5844  ?   ?    24.453   6.9816      ?      ? 
1 1 1    4   10   47 f   35.120   4.8762   14.058   2.9460   14.143   5.7879   14.028   3.4224   33.845   8.5442   36.395   4.7018 -2.549732 9.752494 
1 1 1    4   10   48 o   56.675   3.4699   31.452   3.7025   43.658   6.7815   26.268   4.4193   63.499   5.3399   49.851   4.4325 13.64785 6.939811 
1 1 1    4   10   49 o   26.035   4.4440   7.1770   2.0972   9.9750   4.0551   6.1553   2.4504   28.756   7.0872   23.314   5.3635 5.442011 8.887914 
1 1 1    4   10   50 o   18.370   5.1785   3.2111   1.9957  -1.7239   8.1996   3.5219   2.0576   19.042   8.8645   17.697   5.3563 1.344330 10.35706 
1 1 1    4   10   51 o   24.793   5.8150   8.3455   3.0424   5.3779   8.5429   8.7765   3.2559   22.469   9.8743   27.116   6.1446 -4.646839 11.63007 
1 1 1    4   10   52 o   16.614   4.2614   2.3843   2.0948  -0.7258   3.0370   5.2067   2.8931   12.515   5.6645   20.713   6.3681 -8.198034 8.522837 
1 1 1    4   10   53 o   13.220   3.9598   0.8531   1.8563   1.7924   2.3111  -0.8546   3.1161   14.084   5.5631   12.355   5.6366 1.728896 7.919515 
1 1 1    4   10   54 o   12.889   3.8400   0.8296   1.7651  -1.0701   2.9170   1.9270   2.2170   11.694   5.3832   14.084   5.4774 -2.389621 7.679936 
1 1 1    4   11    0 o  545.619   9.6948  2989.07  149.405  2989.07  149.405  2989.07  149.405  545.619   13.711  545.619   13.711 -0.000000 0.000000 
1 1 1    4   11    1 o  119.626   3.8566  143.220   9.2258  141.282   13.087  145.135   13.008  118.821   5.5071  120.432   5.4004 -1.611115 7.713172 
1 1 1    4   11    2 o  300.712   5.2259  915.788   29.488  936.340   36.159  874.980   50.952  305.875   5.9108  295.550   8.6199 10.32492 10.45179 
1 1 1    4   11    3 o  293.315   5.1133  867.646   28.215  880.258   34.609  842.650   48.722  296.577   5.8347  290.053   8.3988 6.524414 10.22663 
1 1 1    4   11    4 o  685.588   8.4235  4716.21  115.466  4583.58  163.286  4848.87  163.302  675.914   12.079  695.261   11.744 -19.34723 16.84697 
1 1 1    4   11    5 o  226.532   3.5340  513.475   16.011  507.685   22.650  519.257   22.635  225.255   5.0275  227.809   4.9680 -2.554413 7.068064 
1 1 1    4   11    6 o  262.634   3.8994  690.840   20.454  648.528   28.910  733.245   28.942  254.570   5.6782  270.698   5.3459 -16.12820 7.798741 
1 1 1    4   11    7 f  402.934   4.7819  1629.38   37.704  1645.60   48.667  1605.04   59.630  405.493   6.0010  400.375   7.4468 5.117645 9.563821 
1 1 1    4   11    8 o  813.013   9.8876  6640.38  160.775  6615.90  227.376  6664.85  227.363  811.507   14.010  814.518   13.957 -3.011108 19.77526 
1 1 1    4   11    9 o  211.137   3.0933  446.941   12.785  450.667   16.506  441.354   20.213  212.249   3.8883  210.024   4.8121 2.225479 6.186693 
1 1 1    4   11   10 o  286.562   3.6901  821.425   20.717  820.033   26.724  823.521   32.797  286.279   4.6675  286.845   5.7169 -0.5661926 7.380284 
1 1 1    4   11   11 o  654.792   6.5020  4298.48   85.140  4373.29  120.408  4223.67  120.404  660.504   9.1148  649.079   9.2750 11.42480 13.00405 
1 1 1    4   11   12 o  499.557   5.7088  2499.47   55.882  2494.64   72.106  2506.74   88.425  499.055   7.2242  500.059   8.8415 -1.004333 11.41758 
1 1 1    4   11   13 o  241.350   3.0040  582.844   14.500  579.893   20.491  585.803   20.522  240.738   4.2558  241.962   4.2408 -1.224091 6.007980 
1 1 1    4   11   14 o  137.846   2.4315  190.133   6.7023  193.430   9.4508  186.797   9.5065  139.049   3.3984  136.643   3.4786 2.406219 4.863054 
1 1 1    4   11   15 o  440.716   5.1267  1939.17   44.343  1988.94   70.198  1906.12   57.200  445.299   7.8822  436.133   6.5576 9.165985 10.25333 
1 1 1    4   11   16 o  334.124   4.2236  1122.67   27.622  1138.18   35.711  1099.57   43.581  337.083   5.2970  331.165   6.5800 5.918365 8.447199 
1 1 1    4   11   17 o  206.088   2.9984  427.134   12.104  435.124   15.690  415.390   19.021  208.504   3.7625  203.672   4.6695 4.831558 5.996747 
1 1 1    4   11   18 o  328.082   5.5089  1090.65   33.993  1109.45   41.725  1053.56   58.618  332.586   6.2729  323.577   9.0579 9.009857 11.01788 
1 1 1    4   11   19 o  353.305   4.7789  1253.80   33.764  1277.62   47.856  1230.19   47.645  356.658   6.7090  349.952   6.8073 6.705353 9.557721 
1 1 1    4   11   20 o  326.633   4.4722  1071.39   29.214  1056.82   41.268  1086.02   41.361  324.400   6.3607  328.866   6.2884 -4.466522 8.944444 
1 1 1    4   11   21 o  119.664   2.7925  143.865   6.6632  134.233   9.5670  152.939   9.2856  115.753   4.1325  123.575   3.7571 -7.821838 5.585070 
1 1 1    4   11   22 o  127.906   2.7981  164.150   7.1460  157.957   10.276  169.950   9.9440  125.558   4.0922  130.254   3.8172 -4.695824 5.596176 
1 1 1    4   11   23 o   86.403   2.6347   74.974   4.5366   72.314   6.6331   77.311   6.2182   84.952   3.9041   87.854   3.5390 -2.902290 5.269329 
1 1 1    4   11   24 o  141.468   2.8774  200.731   8.1327  196.875   11.704  204.331   11.309  140.145   4.1756  142.791   3.9600 -2.646194 5.754792 
1 1 1    4   11   25 o  184.343   3.1756  340.824   11.703  337.908   16.748  343.607   16.360  183.564   4.5620  185.122   4.4187 -1.557602 6.351140 
1 1 1    4   11   26 o  132.040   2.9277  176.219   7.6593  151.135   10.964  200.127   10.704  122.761   4.4657  141.320   3.7872 -18.55952 5.855415 
1 1 1    4   11   27 o   83.675   3.3695   74.459   5.1553   59.049   8.8266   82.438   6.3511   76.642   5.7584   90.707   3.5009 -14.06516 6.739062 
1 1 1    4   11   28 o   62.852   4.0048   39.713   5.0287   39.563   6.9454   39.879   7.2906   62.735   5.5355   62.969   5.7890 -0.2346687 8.009632 
1 1 1    4   11   29 o  182.454   4.5089  335.579   16.442  324.826   23.402  346.060   23.106  179.536   6.5175  185.372   6.2324 -5.836243 9.017789 
1 1 1    4   11   30 o   53.819   3.5302   29.452   3.7471   34.582   5.2524   24.135   5.3472   58.674   4.4759   48.964   5.4603 9.710484 7.060366 
1 1 1    4   11   31 o   55.893   3.5226   31.405   3.9341   30.593   5.4233   32.307   5.7155   55.135   4.9181   56.650   5.0446 -1.514198 7.045287 
1 1 1    4   11   32 o  171.224   3.8106  300.858   12.402  313.381   15.501  278.584   20.673  176.511   4.3910  165.936   6.2292 10.57477 7.621230 
1 1 1    4   11   33 o  141.862   4.1278  202.347   11.656  219.680   17.558  188.688   15.587  147.213   5.9635  136.510   5.7090 10.70216 8.255660 
1 1 1    4   11   34 o  169.734   4.3270  290.481   14.623  325.314   21.921  262.551   19.629  178.816   6.1295  160.652   6.1092 18.16391 8.654072 
1 1 1    4   11   35 f   81.474   4.2120   67.045   6.8633   67.045   6.8633  ?   ?    81.474   4.2120  ?   ?       ?      ? 
1 1 1    4   11   36 o   62.338   3.3850   39.864   4.1732   44.455   5.7398   34.715   6.0784   66.270   4.3306   58.406   5.2036 7.864433 6.769923 
1 1 1    4   11   37 o   55.684   3.4415   31.815   3.7686   38.699   5.3613   25.091   5.2986   61.788   4.3385   49.580   5.3435 12.20755 6.882955 
1 1 1    4   11   38 o  115.285   3.4482  137.667   7.6811  144.718   9.8369  126.653   12.295  119.451   4.1176  111.120   5.5323 8.330902 6.896463 
1 1 1    4   11   39 o   60.003   4.5071   36.664   5.4088   36.664   5.4088  ?   ?    60.003   4.5071  ?   ?       ?      ? 
1 1 1    4   11   40 f   78.928   3.3360   64.988   5.1376   71.204   6.7893   56.658   7.8590   83.665   4.0574   74.190   5.2965 9.474594 6.672016 
1 1 1    4   11   41 o   23.564   7.6826   5.8710   4.1527   5.8710   4.1527  ?   ?    23.564   7.6826  ?   ?       ?      ? 
1 1 1    4   11   42 o   28.815   7.5619   9.2975   4.4128   9.2975   4.4128  ?   ?    28.815   7.5619  ?   ?       ?      ? 
1 1 1    4   11   43 o   50.610   5.0191   26.689   5.0804   26.689   5.0804  ?   ?    50.610   5.0191  ?   ?       ?      ? 
1 1 1    4   11   44 o   18.220   7.0490   2.7024   3.6617   2.7024   3.6617  ?   ?    18.220   7.0490  ?   ?       ?      ? 
1 1 1    4   11   45 o   36.870   4.9271   14.320   3.4793   20.164   5.7843   11.007   4.3554   42.798   6.7577   30.942   7.1720 11.85628 9.854165 
1 1 1    4   11   46 o   26.812   7.0638   0.0000   0.0000  ?   ?    8.3212   3.8411  ?   ?    26.812   7.0638      ?      ? 
1 1 1    4   11   47 o   15.587   4.5651   1.1680   2.3210   2.1588   3.5143   0.4015   3.0911   16.989   6.8089   14.185   6.0825 2.804380 9.130112 
1 1 1    4   11   48 o   13.953   4.3273  -0.0457   2.2591   0.3218   3.6190  -0.2804   2.8918   14.947   6.4979   12.959   5.7167 1.988463 8.654696 
1 1 1    4   11   49 o   25.844   4.4658   7.6339   2.2493   9.0774   3.6265   6.7315   2.8674   27.626   6.6367   24.063   5.9774 3.563511 8.931676 
1 1 1    4   11   50 o   31.459   6.4714   10.967   3.2486   18.207   9.1173   9.9142   3.4768   33.796   11.383   29.123   6.1589 4.672911 12.94278 
1 1 1    4   11   51 o   23.223   6.1612   5.3740   2.9352   12.206   7.7263   4.2218   3.1731   27.517   10.346   18.929   6.6931 8.588261 12.32247 
1 1 1    4   11   52 o   17.447   4.6737   3.1248   2.0994   4.1131   3.8281   2.6997   2.5107   18.911   7.2340   15.982   5.9198 2.929765 9.347388 
1 1 1    4   11   53 o   14.564   4.5239   0.6957   2.5433   1.0502   3.6341   0.3555   3.5605   14.945   6.5046   14.183   6.2890 0.7621918 9.047732 
1 1 1    4   12    0 o  174.762   3.1158  306.067   15.380  306.067   15.380  306.067   15.380  174.762   4.4063  174.762   4.4063 -0.000000 0.000000 
1 1 1    4   12    1 o  199.227   3.3156  397.110   13.211  398.233   18.672  395.984   18.695  199.509   4.6794  198.944   4.6986 0.5646210 6.631232 
1 1 1    4   12    2 o  249.678   3.7386  623.799   18.668  617.117   26.403  630.479   26.399  248.339   5.3158  251.015   5.2585 -2.675903 7.477298 
1 1 1    4   12    3 o  305.211   3.9142  931.695   23.419  929.729   30.242  934.639   37.015  304.830   4.9604  305.592   6.0563 -0.7622681 7.828493 
1 1 1    4   12    4 o  452.961   5.3472  2059.04   47.410  2077.42   61.215  2031.50   74.944  455.554   6.7187  450.368   8.3203 5.185944 10.69435 
1 1 1    4   12    5 o  271.061   3.5988  734.690   19.118  732.729   24.674  737.637   30.244  270.625   4.5587  271.498   5.5698 -0.8727417 7.197507 
1 1 1    4   12    6 o  256.406   3.4514  654.315   17.377  640.026   22.414  675.841   27.511  252.929   4.4309  259.884   5.2930 -6.954834 6.902788 
1 1 1    4   12    7 o  301.695   4.2587  911.166   25.690  887.086   36.329  935.250   36.333  297.704   6.1015  305.686   5.9428 -7.982208 8.517337 
1 1 1    4   12    8 o  515.832   6.4603  2666.86   66.638  2612.32   94.241  2721.41   94.241  510.545   9.2294  521.119   9.0422 -10.57324 12.92067 
1 1 1    4   12    9 o  174.434   2.8120  302.595   9.6270  295.333   12.399  313.618   15.276  171.821   3.6082  177.046   4.3140 -5.225220 5.624050 
1 1 1    4   12   10 o  125.317   2.5338  156.708   6.2144  155.209   7.9845  159.011   9.8973  124.564   3.2050  126.070   3.9253 -1.506630 5.067538 
1 1 1    4   12   11 o  529.462   5.3621  2808.96   56.763  2728.53   80.261  2889.44   80.290  521.864   7.6898  537.059   7.4750 -15.19495 10.72420 
1 1 1    4   12   12 o  409.895   4.3021  1682.44   35.260  1723.67   49.864  1641.22   49.868  414.924   6.0088  404.866   6.1585 10.05746 8.604265 
1 1 1    4   12   13 o  204.762   2.7679  419.639   11.331  433.309   16.016  405.943   16.031  208.103   3.8482  201.421   3.9796 6.682495 5.535837 
1 1 1    4   12   14 o  214.069   2.7753  458.604   11.882  459.205   16.768  457.997   16.839  214.211   3.9140  213.928   3.9357 0.2827759 5.550591 
1 1 1    4   12   15 o   62.084   2.3187   38.539   2.8780   37.247   4.0077   39.915   4.1356   61.010   3.2844   63.158   3.2740 -2.147861 4.637489 
1 1 1    4   12   16 o  108.905   2.5678  121.574   5.4195  132.997   7.0622  105.212   8.4524  115.290   3.0628  102.519   4.1224 12.77192 5.135605 
1 1 1    4   12   17 o  118.650   3.3414  145.647   6.8090  150.398   7.8990  131.909   13.433  122.590   3.2217  114.709   5.8550 7.881409 6.682887 
1 1 1    4   12   18 o  156.471   2.9805  245.128   9.3167  261.651   13.333  229.361   13.024  161.628   4.1245  151.315   4.3037 10.31206 5.961005 
1 1 1    4   12   19 o   98.638   2.6321   97.466   5.1861   96.778   7.5104   98.093   7.1698   98.301   3.8201   98.974   3.6221 -0.6731339 5.264277 
1 1 1    4   12   20 o  329.429   4.5209  1089.94   29.786  1088.92   42.084  1090.97   42.163  329.275   6.3905  329.583   6.3965 -0.3083496 9.041724 
1 1 1    4   12   21 o  205.479   3.0217  421.984   12.200  417.279   15.799  428.935   19.203  204.102   3.8703  206.857   4.6416 -2.754776 6.043475 
1 1 1    4   12   22 o  133.743   2.8230  179.278   7.5463  177.950   10.848  180.523   10.504  133.258   4.0703  134.229   3.9129 -0.9705811 5.646086 
1 1 1    4   12   23 o  244.134   3.6714  598.392   17.921  588.676   25.526  607.835   25.165  242.165   5.2703  246.102   5.1127 -3.936752 7.342760 
1 1 1    4   12   24 o  199.368   3.2989  399.482   13.125  374.770   18.744  423.256   18.385  193.282   4.8489  205.453   4.4743 -12.17116 6.597775 
1 1 1    4   12   25 o  283.964   5.7574  814.455   32.645  760.072   46.084  869.231   46.251  274.358   8.3986  293.569   7.8774 -19.21130 11.51475 
1 1 1    4   12   26 o   35.567   3.5226   12.724   2.4678   12.547   3.8239   12.850   3.2306   35.343   5.4097   35.790   4.5132 -0.4477158 7.045103 
1 1 1    4   12   27 o   36.450   4.3991   15.007   2.7987   10.271   4.8495   17.372   3.4269   31.278   7.7758   41.622   4.1167 -10.34385 8.798299 
1 1 1    4   12   28 o   65.608   3.4363   45.356   4.2640   51.985   5.4883   35.261   6.7726   72.007   3.8109   59.209   5.7192 12.79820 6.872546 
1 1 1    4   12   29 o   54.551   3.4449   30.109   3.6844   31.058   4.8039   28.755   5.7417   55.628   4.3179   53.473   5.3688 2.155151 6.889705 
1 1 1    4   12   30 o   83.032   3.3501   69.810   5.4422   71.792   7.0596   66.908   8.5438   84.546   4.1750   81.518   5.2405 3.028397 6.700234 
1 1 1    4   12   31 o   61.434   3.3851   37.587   4.1360   34.271   5.5067   41.880   6.2646   58.363   4.7176   64.505   4.8559 -6.142841 6.770193 
1 1 1    4   12   32 o   95.005   4.0191   90.332   7.5079   96.176   11.902   86.470   9.6760   97.451   6.1066   92.559   5.2269 4.892319 8.038146 
1 1 1    4   12   33 o   90.611   4.0734   82.776   7.2244   85.350   11.537   81.115   9.2661   91.646   6.2942   89.576   5.1722 2.070419 8.146734 
1 1 1    4   12   34 o  148.178   4.2786  221.981   12.599  238.390   19.154  209.467   16.727  152.869   6.2649  143.486   5.8289 9.383209 8.557121 
1 1 1    4   12   35 o   30.806   4.2067   9.9853   2.5171   13.002   3.5990   7.0973   3.5217   35.791   5.0277   25.820   6.7458 9.971458 8.413334 
1 1 1    4   12   36 o   47.520   3.6422   23.193   3.4310   25.877   4.7620   20.296   4.9476   50.473   4.7174   44.568   5.5507 5.905231 7.284481 
1 1 1    4   12   37 o   39.051   3.7402   15.605   2.9142   16.620   4.0885   14.556   4.1548   40.379   5.0626   37.724   5.5069 2.655304 7.480385 
1 1 1    4   12   38 o   17.626   6.4518   2.6580   2.9710   2.6580   2.9710  ?   ?    17.626   6.4518  ?   ?       ?      ? 
1 1 1    4   12   39 o   37.828   3.9337   15.227   2.8191   18.681   3.9260   11.550   4.0506   42.801   4.5863   32.856   6.3923 9.945415 7.867433 
1 1 1    4   12   40 o   55.755   3.5114   32.458   3.8464   37.892   5.3219   26.514   5.5655   60.891   4.3700   50.619   5.4975 10.27209 7.022763 
1 1 1    4   12   41 o   53.271   3.5940   30.866   3.6108   38.793   4.8589   21.089   5.3962   61.664   3.9398   44.879   6.0120 16.78578 7.187923 
1 1 1    4   12   42 o   77.761   4.3892   62.135   6.8261   62.135   6.8261  ?   ?    77.761   4.3892  ?   ?       ?      ? 
1 1 1    4   12   43 f   20.088   6.8091   4.1715   3.2621   4.1715   3.2621  ?   ?    20.088   6.8091  ?   ?       ?      ? 
1 1 1    4   12   44 o   38.537   6.2046   15.993   4.7821   15.993   4.7821  ?   ?    38.537   6.2046  ?   ?       ?      ? 
1 1 1    4   12   46 o   36.591   5.6638   14.483   4.1449   14.483   4.1449  ?   ?    36.591   5.6638  ?   ?       ?      ? 
1 1 1    4   12   47 o   30.475   5.3346   11.053   3.2318   10.567   4.4059   11.618   4.7548   29.819   7.4109   31.131   7.6754 -1.312140 10.66923 
1 1 1    4   12   48 o   21.806   5.0991   5.3422   2.7182   2.9761   3.7905   7.8469   3.8999   18.134   7.1365   25.477   7.2851 -7.343077 10.19819 
1 1 1    4   12   49 o   14.776   4.4344   0.9044   2.2522   0.6699   2.9428   1.2360   3.4990   13.995   5.9658   15.556   6.5625 -1.560951 8.868882 
1 1 1    4   12   50 o   18.204   5.4219   2.6916   2.8010   0.5999   7.2148   3.0629   3.0394   19.130   8.6868   17.278   6.4907 1.852913 10.84386 
1 1 1    4   12   51 o   21.939   6.1495   2.8255   2.2554   14.950   8.5906   1.9280   2.3374   29.365   10.936   14.512   5.6282 14.85353 12.29897 
1 1 1    4   12   52 o   16.952   5.3054   2.0071   2.2702   1.2942   8.4145   2.0630   2.3576   19.282   8.9775   14.622   5.6563 4.659609 10.61085 
1 1 1    4   12   53 o   19.705   5.0845   4.8446   2.6378   3.6343   3.6570   6.1573   3.8084   17.902   7.0200   21.509   7.3572 -3.607243 10.16900 
1 1 1    4   13    0 o  180.562   2.6036  326.485   13.284  326.485   13.284  326.485   13.284  180.562   3.6820  180.562   3.6820 -0.000000 0.000000 
1 1 1    4   13    1 o  344.469   4.2524  1184.57   28.743  1172.24   37.114  1203.04   45.432  342.263   5.4219  346.674   6.5526 -4.411346 8.504885 
1 1 1    4   13    2 o  373.517   4.9817  1396.80   37.214  1386.41   52.634  1407.19   52.623  372.126   7.0721  374.908   7.0181 -2.782593 9.963358 
1 1 1    4   13    3 o  273.251   3.9810  747.227   21.756  753.110   30.792  741.363   30.743  274.325   5.6123  272.176   5.6477 2.149048 7.962038 
1 1 1    4   13    4 o  310.143   5.3153  961.116   31.119  969.544   53.887  956.899   38.118  311.091   8.6610  309.195   6.1640 1.895996 10.63052 
1 1 1    4   13    5 o  194.501   3.0118  378.595   11.479  379.064   14.822  377.893   18.144  194.660   3.8072  194.342   4.6679 0.3187256 6.023657 
1 1 1    4   13    6 o  359.771   4.4434  1305.55   31.202  1343.44   40.294  1248.80   49.310  366.384   5.4989  353.158   6.9813 13.22598 8.886863 
1 1 1    4   13    7 o  419.564   5.5166  1763.36   46.290  1781.00   65.480  1745.74   65.448  421.665   7.7645  417.464   7.8388 4.201508 11.03329 
1 1 1    4   13    8 o  347.491   4.2428  1199.21   28.984  1159.21   37.394  1259.41   45.872  340.320   5.4939  354.662   6.4671 -14.34183 8.485639 
1 1 1    4   13    9 o  370.396   4.4945  1371.37   32.638  1362.20   42.111  1385.18   51.651  368.892   5.7078  371.900   6.9443 -3.007751 8.988985 
1 1 1    4   13   10 o  265.747   3.1956  706.740   16.982  720.042   24.020  693.446   24.013  268.250   4.4772  263.246   4.5609 5.003998 6.391223 
1 1 1    4   13   11 o  359.387   3.9270  1292.97   28.225  1304.24   39.905  1281.69   39.928  360.956   5.5277  357.819   5.5793 3.137238 7.853934 
1 1 1    4   13   12 o  227.687   3.2878  521.094   14.624  529.634   18.851  508.184   23.177  230.062   4.0969  225.312   5.1432 4.749680 6.575511 
1 1 1    4   13   13 o  233.890   2.9416  547.550   13.758  537.289   19.435  557.859   19.480  231.691   4.1941  236.088   4.1256 -4.396866 5.883130 
1 1 1    4   13   14 o  358.231   3.8767  1285.73   27.772  1308.20   39.271  1263.25   39.280  361.368   5.4337  355.094   5.5309 6.274628 7.753442 
1 1 1    4   13   15 o  259.169   3.1395  672.572   16.272  682.166   22.976  662.919   23.048  261.026   4.4010  257.312   4.4786 3.714294 6.279060 
1 1 1    4   13   16 o  222.982   3.2924  500.750   14.323  511.061   18.438  485.064   22.743  225.932   4.0805  220.031   5.1680 5.900574 6.584743 
1 1 1    4   13   17 o   95.252   3.2953   93.334   5.8931   98.559   7.3007   83.563   9.9833   99.215   3.6792   91.288   5.4681 7.927628 6.590626 
1 1 1    4   13   18 o  322.451   4.0971  1043.80   25.900  1045.59   33.484  1041.13   40.863  322.907   5.1848  321.996   6.3452 0.9114075 8.194185 
1 1 1    4   13   19 o  243.454   3.3758  593.352   16.131  590.129   20.870  598.136   25.424  242.689   4.2998  244.219   5.2052 -1.530167 6.751536 
1 1 1    4   13   20 o  190.503   2.9441  364.756   10.992  369.535   14.245  357.723   17.283  192.087   3.7079  188.918   4.5742 3.169479 5.888264 
1 1 1    4   13   21 o  207.693   3.3310  432.521   13.836  424.936   19.501  440.210   19.633  205.856   4.7365  209.530   4.6850 -3.673462 6.662077 
1 1 1    4   13   22 o  157.870   2.6919  248.639   8.3613  243.885   10.840  255.622   13.138  156.041   3.4734  159.699   4.1134 -3.658096 5.383718 
1 1 1    4   13   23 o  117.455   2.6947  138.175   6.3284  133.878   8.8583  142.653   9.0439  115.590   3.8318  119.321   3.7897 -3.730606 5.389310 
1 1 1    4   13   24 o  186.874   4.0769  363.286   14.091  316.411   24.349  386.887   17.277  177.312   6.8662  196.436   4.3977 -19.12453 8.153791 
1 1 1    4   13   25 o  184.389   4.0227  352.245   13.765  311.842   23.754  372.670   16.889  176.003   6.7483  192.775   4.3805 -16.77243 8.045412 
1 1 1    4   13   26 o   54.367   2.9269   30.023   3.1410   25.591   4.5732   33.981   4.3215   50.505   4.5274   58.229   3.7107 -7.723999 5.853837 
1 1 1    4   13   27 o   82.207   2.7483   68.255   4.4845   61.902   6.5466   73.871   6.1555   78.561   4.1666   85.853   3.5849 -7.292625 5.496561 
1 1 1    4   13   28 o   77.260   3.3194   60.378   4.9655   61.791   6.3198   58.099   8.0268   78.491   4.0259   76.029   5.2788 2.461678 6.638746 
1 1 1    4   13   29 o  120.217   3.4465  144.609   7.9800  142.781   9.9882  147.833   13.269  119.256   4.1877  121.178   5.4750 -1.922569 6.892942 
1 1 1    4   13   30 o  105.045   3.4090  112.370   6.9222  116.678   8.8281  105.494   11.154  107.780   4.0954  102.311   5.4509 5.468796 6.818007 
1 1 1    4   13   31 o   30.482   4.1918   9.7568   2.3176   9.0812   4.1439   10.064   2.7957   29.333   7.1244   31.632   4.4190 -2.299274 8.383600 
1 1 1    4   13   32 o  203.892   4.8021  421.996   19.555  442.384   28.587  404.066   26.809  208.475   6.8562  199.308   6.7255 9.167343 9.604162 
1 1 1    4   13   33 o   27.253   5.5391   4.1242   2.7056   15.407   6.7840   1.9901   2.9504   37.826   9.0709   16.681   6.3595 21.14457 11.07813 
1 1 1    4   13   34 o  248.147   5.4831  635.878   27.187  646.159   39.436  626.565   37.530  249.916   7.8898  246.378   7.6164 3.538055 10.96626 
1 1 1    4   13   35 o   16.506   4.0158   1.3903   1.8875   4.9621   2.8110  -1.5424   2.5471   21.727   6.1762   11.286   5.1345 10.44111 8.031676 
1 1 1    4   13   36 o  168.680   3.8050  292.717   12.248  298.284   15.289  282.749   20.461  171.478   4.4581  165.881   6.1674 5.597717 7.609922 
1 1 1    4   13   37 o   29.998   4.3620   9.6090   2.5274   9.8474   3.4788   9.3425   3.6781   30.467   5.9205   29.530   6.4076 0.9368172 8.724050 
1 1 1    4   13   38 o   74.511   4.1502   56.364   6.1848   56.364   6.1848  ?   ?    74.511   4.1502  ?   ?       ?      ? 
1 1 1    4   13   39 o   87.608   4.2892   78.151   7.5154   78.151   7.5154  ?   ?    87.608   4.2892  ?   ?       ?      ? 
1 1 1    4   13   40 o   46.222   5.3656   22.770   4.3322   24.059   8.1920   22.269   5.1043   46.104   9.2101   46.340   5.5075 -0.2362900 10.73117 
1 1 1    4   13   41 o   43.358   5.0488   19.469   4.3781   19.469   4.3781  ?   ?    43.358   5.0488  ?   ?       ?      ? 
1 1 1    4   13   43 o   39.561   6.2865   16.718   4.9739   16.718   4.9739  ?   ?    39.561   6.2865  ?   ?       ?      ? 
1 1 1    4   13   44 o   57.305   6.0134   35.347   6.8920   35.347   6.8920  ?   ?    57.305   6.0134  ?   ?       ?      ? 
1 1 1    4   13   45 o   44.878   9.7103   25.037   8.4692   25.037   8.4692  ?   ?    44.878   9.7103  ?   ?       ?      ? 
1 1 1    4   13   46 o   39.503   5.7917   17.002   4.5758   17.002   4.5758  ?   ?    39.503   5.7917  ?   ?       ?      ? 
1 1 1    4   13   47 f   33.681   7.8140   13.707   5.1663   13.707   5.1663  ?   ?    33.681   7.8140  ?   ?       ?      ? 
1 1 1    4   13   48 o   27.101   7.5385   9.0331   4.2325   9.0331   4.2325  ?   ?    27.101   7.5385  ?   ?       ?      ? 
1 1 1    4   13   49 o   18.546   6.8822   3.6355   3.3964   3.6355   3.3964  ?   ?    18.546   6.8822  ?   ?       ?      ? 
1 1 1    4   13   50 o   27.237   8.5819   10.107   5.2113   10.107   5.2113  ?   ?    27.237   8.5819  ?   ?       ?      ? 
1 1 1    4   13   51 o   16.501   5.3881   0.5774   2.7995  -1.2711   8.9165   0.7796   2.9486   19.099   8.9842   13.904   5.9506 5.195766 10.77613 
1 1 1    4   13   52 o   21.306   6.0182   4.7341   2.5915   9.8964   8.9372   4.2602   2.7078   23.979   10.314   18.634   6.2037 5.345043 12.03631 
1 1 1    4   13   53 o   26.221   6.6882   10.658   4.2521   14.034   7.6133   9.1277   5.1262   27.797   10.306   24.645   8.5270 3.151976 13.37632 
1 1 1    4   14    0 o  803.301   7.9520  6467.33  180.596  6467.33  180.596  6467.33  180.596  803.301   11.246  803.301   11.246 -0.000000 0.000000 
1 1 1    4   14    1 o  125.276   2.3421  156.984   5.8682  155.733   8.2858  158.243   8.3119  124.775   3.3203  125.777   3.3042 -1.001701 4.684269 
1 1 1    4   14    2 o  328.638   3.6944  1080.84   24.282  1092.70   34.341  1068.99   34.338  330.442   5.1962  326.835   5.2531 3.606476 7.388885 
1 1 1    4   14    3 f  185.310   2.9194  341.400   10.629  332.483   13.715  354.811   16.819  182.306   3.7614  188.313   4.4658 -6.007248 5.838785 
1 1 1    4   14    4 o   72.818   2.8498   53.576   4.0977   44.155   5.8325   62.758   5.7582   66.431   4.3899   79.206   3.6350 -12.77430 5.699505 
1 1 1    4   14    5 o  183.190   3.2044  335.815   11.737  326.474   16.567  345.228   16.631  180.631   4.5859  185.749   4.4768 -5.118118 6.408765 
1 1 1    4   14    6 o  751.520   9.2103  5676.87  138.434  5650.85  195.786  5702.88  195.764  749.789   13.056  753.251   12.995 -3.461975 18.42066 
1 1 1    4   14    7 o  242.265   4.0918  567.295   17.515  545.785   20.264  630.848   34.831  233.551   4.3381  250.978   6.9391 -17.42616 8.183544 
1 1 1    4   14    8 o  327.092   4.0524  1066.84   26.018  1049.80   33.578  1092.45   41.158  323.867   5.1839  330.317   6.2300 -6.450409 8.104716 
1 1 1    4   14    9 o  513.290   5.8459  2628.14   58.921  2576.75   76.046  2705.34   93.202  507.144   7.4975  519.436   8.9715 -12.29166 11.69186 
1 1 1    4   14   10 o  138.776   2.3947  192.742   6.6391  204.308   9.4290  181.369   9.3497  142.908   3.2990  134.644   3.4720 8.264236 4.789365 
1 1 1    4   14   11 f  523.732   5.3214  2750.05   55.730  2808.71   78.822  2691.42   78.806  529.331   7.4454  518.134   7.6048 11.19788 10.64271 
1 1 1    4   14   12 o  496.265   5.7484  2451.78   56.086  2368.00   72.368  2577.79   88.753  485.880   7.4471  506.650   8.7588 -20.77072 11.49677 
1 1 1    4   14   13 o  302.745   3.4462  917.876   20.866  916.901   29.488  918.853   29.531  302.584   4.8728  302.906   4.8746 -0.3216248 6.892401 
1 1 1    4   14   14 o  158.130   2.7284  248.885   8.4656  257.363   13.435  243.303   10.902  160.337   4.1898  155.922   3.4960 4.415131 5.456717 
1 1 1    4   14   15 o  142.829   2.3622  204.247   6.7450  210.261   9.5122  198.165   9.5658  144.947   3.2813  140.712   3.3991 4.234985 4.724460 
1 1 1    4   14   16 o   82.290   2.5702   69.499   4.0482   74.445   5.1451   61.463   6.5591   86.246   2.9828   78.335   4.1866 7.910988 5.140475 
1 1 1    4   14   17 o  184.934   3.2555  342.762   12.037  353.849   17.084  331.832   16.963  187.908   4.5459  181.959   4.6614 5.949814 6.510997 
1 1 1    4   14   18 o  253.384   3.5640  646.081   17.677  655.422   22.859  632.188   27.878  255.742   4.4692  251.025   5.5528 4.717300 7.127957 
1 1 1    4   14   19 o   86.091   2.4306   73.909   4.1154   72.593   5.3316   75.849   6.4731   85.156   3.1305   87.026   3.7191 -1.869835 4.861216 
1 1 1    4   14   20 o  263.878   3.4742  696.782   18.002  690.268   23.288  706.453   28.375  262.419   4.4372  265.336   5.3470 -2.917053 6.948313 
1 1 1    4   14   21 o  101.317   2.6298  102.843   5.3265  102.929   7.4235  102.753   7.6472  101.363   3.6618  101.271   3.7756 0.9204865E-01 5.259684 
1 1 1    4   14   22 o  218.859   3.4258  480.606   14.988  461.210   21.127  500.258   21.265  214.401   4.9269  223.317   4.7613 -8.916122 6.851597 
1 1 1    4   14   23 o  330.179   4.5546  1096.30   30.076  1085.55   42.480  1107.11   42.587  328.549   6.4648  331.809   6.4174 -3.259644 9.109182 
1 1 1    4   14   24 o  129.134   2.5071  165.299   6.3784  157.483   8.2504  176.910   10.056  125.396   3.2897  132.872   3.7841 -7.476357 5.014155 
1 1 1    4   14   25 o  232.432   3.5741  542.740   16.605  527.928   23.674  557.083   23.296  229.289   5.1624  235.576   4.9444 -6.286743 7.148279 
1 1 1    4   14   26 o   50.921   2.9993   26.105   3.0302   25.167   4.5363   26.862   4.0720   50.080   4.5290   51.762   3.9334 -1.681034 5.998654 
1 1 1    4   14   27 o   51.971   3.5474   26.079   3.6029   22.413   4.5418   32.303   5.9175   47.244   4.8067   56.698   5.2185 -9.453438 7.094850 
1 1 1    4   14   28 o   56.859   3.5809   32.988   3.9832   35.317   5.2362   29.789   6.1366   59.312   4.4141   54.406   5.6396 4.906334 7.161703 
1 1 1    4   14   29 o  140.322   4.2552  197.806   11.942  197.806   11.942  ?   ?   140.322   4.2552  ?   ?       ?      ? 
1 1 1    4   14   30 o   67.754   3.3534   44.914   4.2351   49.704   7.6729   42.816   5.0789   70.211   5.4642   65.297   3.8891 4.914345 6.706889 
1 1 1    4   14   31 o   60.968   3.0806   37.697   3.6619   36.088   5.8029   38.762   4.7206   59.832   4.8494   62.105   3.8005 -2.273354 6.161171 
1 1 1    4   14   32 o  106.385   3.7098  111.763   6.8880  120.014   13.829  109.041   7.9434  108.656   6.3638  104.114   3.8148 4.542076 7.419610 
1 1 1    4   14   33 o  114.044   4.0303  130.263   9.1062  146.484   14.109  118.682   11.922  119.980   5.8797  108.108   5.5139 11.87180 8.060635 
1 1 1    4   14   34 o   24.948   5.5815   7.0891   3.3109  -4.0128   8.1121   9.3082   3.6267   20.277   9.2085   29.618   6.3099 -9.341045 11.16298 
1 1 1    4   14   35 o   28.256   4.7936   8.5855   2.6725   8.0707   3.9074   9.0380   3.6634   27.419   7.0788   29.093   6.4657 -1.673866 9.587219 
1 1 1    4   14   36 o   23.261   4.8345   5.5630   2.4529   7.4739   3.5846   3.8804   3.3636   26.395   6.7605   20.127   6.9127 6.268610 9.668983 
1 1 1    4   14   37 o   81.282   4.4035   67.163   7.1585   67.163   7.1585  ?   ?    81.282   4.4035  ?   ?       ?      ? 
1 1 1    4   14   38 o   59.317   3.5704   37.227   4.0862   44.075   5.4886   28.712   6.1205   65.864   4.1667   52.771   5.7992 13.09304 7.140835 
1 1 1    4   14   39 o   16.814   4.5674   2.0642   2.1988   0.7096   3.4705   2.9726   2.8420   15.742   6.5829   17.887   6.3333 -2.144895 9.134840 
1 1 1    4   14   40 o   48.378   3.7885   24.312   3.6542   25.351   5.0495   23.171   5.2948   49.546   5.0958   47.211   5.6076 2.335861 7.577078 
1 1 1    4   14   41 o   55.319   4.0099   31.431   4.3676   40.255   6.6251   24.649   5.8084   62.209   5.3249   48.428   5.9970 13.78072 8.019857 
1 1 1    4   14   42 o   26.810   5.0998   7.3594   2.8130   11.805   4.6362   4.7690   3.5388   32.370   7.3303   21.250   7.0920 11.12085 10.19952 
1 1 1    4   14   43 o   14.286   4.4364  -0.7541   2.2883   1.1865   4.0753  -1.6477   2.7654   17.014   7.1253   11.559   5.2874 5.454956 8.872792 
1 1 1    4   14   44 o   35.193   6.4390   12.587   3.8230   20.719   8.7702   10.680   4.2478   39.888   10.750   30.499   7.0917 9.388092 12.87809 
1 1 1    4   14   45 o   32.375   7.9201   12.445   5.0931   12.445   5.0931  ?   ?    32.375   7.9201  ?   ?       ?      ? 
1 1 1    4   14   46 o   36.928   6.5931   15.525   4.6941   15.525   4.6941  ?   ?    36.928   6.5931  ?   ?       ?      ? 
1 1 1    4   14   47 o   21.114   8.3433   4.4499   5.2005   4.4499   5.2005  ?   ?    21.114   8.3433  ?   ?       ?      ? 
1 1 1    4   14   48 o   16.913   6.9062   2.1545   3.7027   2.1545   3.7027  ?   ?    16.913   6.9062  ?   ?       ?      ? 
1 1 1    4   14   49 o   21.807   7.5119   5.7212   3.9745   5.7212   3.9745  ?   ?    21.807   7.5119  ?   ?       ?      ? 
1 1 1    4   14   50 o   17.933   7.9388   1.5222   5.6424   1.5222   5.6424  ?   ?    17.933   7.9388  ?   ?       ?      ? 
1 1 1    4   14   51 o   27.893   7.3520   11.805   5.1382   16.205   9.5647   10.020   6.0918   29.721   11.415   26.066   9.2680 3.655178 14.70404 
1 1 1    4   14   52 o   41.677   6.2103   20.831   5.2984   47.066   9.6481   9.5036   6.3399   58.835   8.1993   24.519   9.3297 34.31573 12.42062 
1 1 1    4   14   53 o   24.637   5.8881   8.8357   3.4316   11.888   5.3942   6.7610   4.4477   27.604   8.7354   21.669   7.8976 5.934851 11.77625 
1 1 1    4   15    0 o  102.824   2.3226  106.068   6.7396  106.068   6.7396  106.068   6.7396  102.824   3.2846  102.824   3.2846 -0.000000 0.000000 
1 1 1    4   15    1 o  613.283   6.2165  3770.63   76.230  3870.99  107.817  3670.32  107.792  621.463   8.6745  605.103   8.9069 16.36005 12.43303 
1 1 1    4   15    2 o  336.090   3.7421  1131.10   25.134  1183.76   35.559  1078.52   35.530  343.918   5.1696  328.262   5.4118 15.65625 7.484193 
1 1 1    4   15    3 o  307.750   3.5294  947.899   21.721  962.737   30.712  933.047   30.725  310.162   4.9509  305.338   5.0314 4.823883 7.058762 
1 1 1    4   15    4 o  454.437   5.2887  2058.23   47.204  2014.69   60.932  2123.59   74.652  448.527   6.7924  460.348   8.1082 -11.82092 10.57734 
1 1 1    4   15    5 o  490.149   6.2739  2408.78   61.492  2357.73   86.969  2459.81   86.957  484.942   8.9669  495.356   8.7773 -10.41394 12.54776 
1 1 1    4   15    6 o  320.447   4.4189  1028.24   28.317  1046.68   40.049  1009.82   40.045  323.322   6.1933  317.571   6.3048 5.751068 8.837894 
1 1 1    4   15    7 o  106.603   2.8328  113.772   6.0358  117.709   8.4996  109.766   8.5728  108.466   3.9181  104.740   4.0924 3.725830 5.665616 
1 1 1    4   15    8 o  242.385   3.7000  588.122   17.935  580.328   25.372  595.905   25.356  240.779   5.2688  243.992   5.1961 -3.213501 7.399992 
1 1 1    4   15    9 o  180.208   3.2013  325.027   11.538  322.184   16.295  327.886   16.339  179.417   4.5410  180.999   4.5136 -1.581757 6.402622 
1 1 1    4   15   10 o  516.433   5.3330  2675.87   55.048  2566.23   77.830  2785.62   77.871  505.813   7.6935  527.053   7.3874 -21.23993 10.66600 
1 1 1    4   15   11 o  156.145   2.4194  243.980   7.5554  243.560   10.638  244.408   10.733  156.010   3.4094  156.281   3.4338 -0.2705383 4.838873 
1 1 1    4   15   12 o   37.997   2.8907   14.257   2.1457   13.593   2.7263   15.339   3.4783   36.853   3.6989   39.142   4.4432 -2.288780 5.781312 
1 1 1    4   15   13 o  403.407   4.3211  1631.30   34.863  1624.48   49.289  1638.12   49.319  402.562   6.1219  404.252   6.1000 -1.690247 8.642265 
1 1 1    4   15   14 o  244.503   2.9856  598.779   14.594  618.530   20.649  579.068   20.629  248.537   4.1541  240.468   4.2893 8.069550 5.971117 
1 1 1    4   15   15 o  290.279   3.7958  848.749   21.521  863.333   27.736  826.688   34.113  293.516   4.7249  287.043   5.9421 6.472748 7.591642 
1 1 1    4   15   16 o  241.471   3.7429  585.025   18.067  604.709   25.497  565.175   25.604  245.566   5.1914  237.377   5.3931 8.188980 7.485723 
1 1 1    4   15   17 o  203.512   3.1667  418.069   12.590  429.979   16.286  400.376   19.849  207.190   3.9302  199.834   4.9664 7.356567 6.333349 
1 1 1    4   15   18 o   56.037   2.5612   31.478   2.8259   31.629   3.6907   31.265   4.3933   56.206   3.2831   55.868   3.9319 0.3383675 5.122369 
1 1 1    4   15   19 o  274.680   4.0152  757.425   22.057  763.540   31.137  751.265   31.250  275.799   5.6449  273.561   5.7117 2.238281 8.030437 
1 1 1    4   15   20 o  127.571   2.7650  163.171   7.0503  167.125   9.8814  159.070   10.062  129.152   3.8255  125.990   3.9932 3.161743 5.529956 
1 1 1    4   15   21 o  144.645   2.9351  209.716   8.4904  209.575   11.932  209.860   12.084  144.598   4.1258  144.692   4.1759 -0.9416199E-01 5.870266 
1 1 1    4   15   22 o  207.989   3.3848  433.912   14.079  426.863   19.836  441.068   19.986  206.284   4.8080  209.694   4.7656 -3.409973 6.769603 
1 1 1    4   15   23 o   51.638   2.4907   25.676   2.5138   22.054   3.1699   31.814   4.1266   46.925   3.3776   56.351   3.6615 -9.426476 4.981436 
1 1 1    4   15   24 o   42.496   2.7369   17.892   2.2766   17.138   2.9061   19.091   3.6630   41.358   3.5133   43.634   4.1974 -2.275311 5.473724 
1 1 1    4   15   25 o   71.598   2.4311   50.457   3.4351   46.161   4.4429   56.842   5.4165   67.882   3.2725   75.314   3.5959 -7.431480 4.862115 
1 1 1    4   15   26 o  152.017   3.4783  236.338   9.1380  240.734   10.594  223.561   18.061  154.997   3.4175  149.038   6.0592 5.958954 6.956538 
1 1 1    4   15   27 o   62.265   3.4890   38.670   4.2356   37.741   5.3875   40.173   6.8539   61.323   4.3927   63.208   5.4217 -1.884933 6.977911 
1 1 1    4   15   28 o   48.375   3.8528   23.350   3.6884   22.164   4.8269   25.015   5.7178   46.931   5.1426   49.820   5.7385 -2.889465 7.705593 
1 1 1    4   15   29 o   51.358   3.1339   25.782   3.1470   29.955   5.1445   23.287   3.9781   54.569   4.7137   48.147   4.1312 6.422539 6.267828 
1 1 1    4   15   30 o   88.630   2.8508   79.257   5.0100   76.388   7.5189   81.548   6.7188   87.150   4.3138   90.111   3.7281 -2.960785 5.701520 
1 1 1    4   15   31 o   97.423   3.8341   97.352   6.5100   93.165   12.726   98.836   7.5762   95.709   6.6484   99.137   3.8211 -3.428009 7.668230 
1 1 1    4   15   32 o   71.988   5.1214   57.000   6.7480   41.161   11.087   66.321   8.5048   63.049   8.7922   80.927   5.2546 -17.87805 10.24279 
1 1 1    4   15   33 o   58.528   4.6822   38.747   4.2333   29.226   9.1009   41.376   4.7822   52.981   8.5888   64.076   3.7317 -11.09505 9.364486 
1 1 1    4   15   34 o   87.590   2.8252   77.056   4.9297   82.320   7.3808   72.817   6.6239   90.254   4.0889   84.925   3.8998 5.328995 5.650466 
1 1 1    4   15   35 o   20.632   4.9731   4.1196   2.4759   3.2878   3.6819   4.8063   3.3452   19.598   7.1814   21.666   6.8814 -2.068502 9.946201 
1 1 1    4   15   36 o   86.758   3.5014   78.734   5.8565   85.903   7.5763   68.089   9.2314   92.054   4.1151   81.462   5.6661 10.59206 7.002791 
1 1 1    4   15   37 o   60.554   4.7018   37.380   5.6943   37.380   5.6943  ?   ?    60.554   4.7018  ?   ?       ?      ? 
1 1 1    4   15   38 o   18.182   4.9401   1.7944   2.5233   4.5058   4.1853   0.2461   3.1628   21.744   7.6870   14.621   6.2071 7.122709 9.880209 
1 1 1    4   15   39 o   66.435   3.9249   45.538   5.2004   49.211   7.7114   42.475   7.0430   68.858   5.5995   64.012   5.5013 4.845825 7.849780 
1 1 1    4   15   40 o   33.478   4.9050   11.693   3.2329   17.043   5.0361   7.9426   4.2163   40.220   6.2607   26.737   7.5524 13.48328 9.809989 
1 1 1    4   15   41 o   24.699   5.2833   6.3267   2.7950   8.7941   4.5496   4.8309   3.5423   27.944   7.8299   21.455   7.0955 6.488400 10.56659 
1 1 1    4   15   42 o   62.500   3.7129   42.866   4.3926   52.236   5.8498   30.754   6.6511   71.263   4.1044   53.738   6.1885 17.52533 7.425885 
1 1 1    4   15   43 o   40.512   4.8151   18.305   3.7620   19.366   5.0593   16.993   5.6261   42.487   5.9540   38.538   7.5691 3.948811 9.630274 
1 1 1    4   15   44 o   43.190   6.6186   22.859   5.1799   22.248   9.6520   23.107   6.1388   40.603   11.413   45.778   6.7049 -5.175522 13.23716 
1 1 1    4   15   45 o   27.110   5.7170   8.9099   3.4236   10.971   4.7413   6.6642   4.9488   30.258   7.7901   23.963   8.3698 6.294819 11.43410 
1 1 1    4   15   46 o   25.334   5.6534   7.5739   3.2021   6.2997   4.2758   9.2013   4.8322   23.239   7.7956   27.429   8.1897 -4.190271 11.30672 
1 1 1    4   15   47 o   32.149   5.7589   13.020   3.7666   10.301   5.3426   15.707   5.3110   28.306   8.6438   35.993   7.6121 -7.687405 11.51781 
1 1 1    4   15   48 o   41.947   4.9927   21.361   3.8840   23.381   4.9933   18.266   6.1802   46.033   5.4236   37.861   8.3841 8.171288 9.985390 
1 1 1    4   15   49 o   18.012   5.2236   2.1695   3.2252  -1.2026   4.7509   5.0518   4.3924   15.195   6.9421   20.829   7.8070 -5.634401 10.44714 
1 1 1    4   15   50 o   22.227   5.9647   6.0796   3.6402   8.9951   5.7461   4.1251   4.7048   25.021   8.9907   19.433   7.8409 5.587870 11.92947 
1 1 1    4   15   51 o   17.092   5.5412   0.6931   3.7812   0.6608   7.8135   0.7030   4.3208   18.637   8.6671   15.547   6.9066 3.089229 11.08241 
1 1 1    4   15   52 o   16.159   5.4143  -0.8892   3.5613   0.0004   8.7712  -1.0647   3.8970   18.795   8.8612   13.523   6.2238 5.271285 10.82850 
1 1 1    4   16    0 o  135.769   2.4279  184.722   9.3102  184.722   9.3102  184.722   9.3102  135.769   3.4335  135.769   3.4335 -0.000000 0.000000 
1 1 1    4   16    1 o  401.341   4.2965  1613.05   34.475  1664.15   48.776  1562.04   48.733  407.701   5.9819  394.980   6.1690 12.72079 8.593000 
1 1 1    4   16    2 o  353.518   3.9115  1251.35   27.642  1204.83   39.052  1298.06   39.132  346.925   5.6284  360.111   5.4334 -13.18628 7.823042 
1 1 1    4   16    3 o   90.770   2.3487   82.469   4.2609   85.552   6.0083   79.350   6.0436   92.478   3.2485   89.062   3.3930 3.416473 4.697322 
1 1 1    4   16    4 o  599.238   6.0935  3600.03   73.029  3590.53  103.257  3609.53  103.299  598.446   8.6271  600.030   8.6078 -1.584534 12.18695 
1 1 1    4   16    5 o   67.962   2.7830   45.939   3.7232   47.737   5.8544   44.718   4.8247   69.069   4.2380   66.856   3.6083 2.213661 5.566026 
1 1 1    4   16    6 o  521.065   5.9930  2714.93   61.273  2682.82   79.099  2763.11   96.890  517.362   7.6445  524.769   9.2317 -7.407227 11.98592 
1 1 1    4   16    7 o  176.444   2.8867  309.467   9.9981  301.077   12.873  322.224   15.873  173.462   3.7106  179.427   4.4231 -5.964859 5.773425 
1 1 1    4   16    8 o  119.269   2.6465  142.968   6.1614  145.254   7.9293  139.484   9.7884  120.487   3.2905  118.050   4.1459 2.436920 5.292988 
1 1 1    4   16    9 o  287.128   3.7358  823.646   21.035  836.585   33.308  815.061   27.130  288.954   5.7635  285.302   4.7547 3.652008 7.471633 
1 1 1    4   16   10 o  131.449   2.6573  173.842   6.8257  168.583   10.792  177.348   8.8120  129.770   4.1582  133.127   3.3096 -3.356842 5.314522 
1 1 1    4   16   11 o  271.169   3.6423  737.048   19.335  734.102   30.629  739.000   24.930  270.672   5.6579  271.666   4.5883 -0.9946289 7.284577 
1 1 1    4   16   12 o  223.731   3.5442  501.431   15.859  506.152   22.454  496.733   22.401  224.783   4.9947  222.679   5.0298 2.104126 7.088459 
1 1 1    4   16   13 o  127.019   2.3557  161.473   5.9840  163.464   8.5114  159.526   8.4146  127.793   3.3301  126.244   3.3327 1.548996 4.711325 
1 1 1    4   16   14 o  161.864   2.4203  262.331   7.8341  267.380   11.075  257.274   11.083  163.425   3.3886  160.303   3.4568 3.121841 4.840652 
1 1 1    4   16   15 o  249.460   3.8127  624.289   19.019  633.385   26.809  615.071   26.987  251.298   5.3341  247.623   5.4491 3.675797 7.625373 
1 1 1    4   16   16 o  126.440   3.1108  157.229   7.0410  166.860   13.567  153.679   8.2372  128.986   5.2589  123.895   3.3243 5.090836 6.221520 
1 1 1    4   16   17 o   89.541   2.6196   80.372   4.6860   82.288   6.5233   78.330   6.7357   90.648   3.5981   88.434   3.8083 2.214561 5.239269 
1 1 1    4   16   18 o  176.995   3.1700  314.463   11.202  334.422   15.796  294.270   15.889  182.668   4.3237  171.322   4.6370 11.34531 6.340093 
1 1 1    4   16   19 o  262.353   3.9246  691.941   20.557  737.768   29.044  645.933   29.101  271.105   5.3565  253.601   5.7375 17.50436 7.849292 
1 1 1    4   16   20 o  121.495   2.5927  149.002   6.1658  153.700   8.0114  142.177   9.6566  123.887   3.2334  119.104   4.0539 4.783424 5.185420 
1 1 1    4   16   21 o   80.731   2.4285   65.633   3.8343   67.040   4.9593   63.541   6.0457   81.827   3.0303   79.635   3.7958 2.191887 4.857081 
1 1 1    4   16   22 o   65.206   2.6536   42.549   3.4492   41.994   4.6773   43.212   5.1067   64.745   3.6121   65.667   3.8883 -0.9224243 5.307227 
1 1 1    4   16   23 o  129.220   2.5956  165.764   6.6004  159.095   8.5247  175.748   10.430  126.024   3.3822  132.415   3.9383 -6.391090 5.191228 
1 1 1    4   16   24 o   25.855   3.5878   6.7932   1.7316   6.6787   2.1313   7.0154   2.9702   25.808   4.1293   25.903   5.8684 -0.9501076E-01 7.175582 
1 1 1    4   16   25 o  185.527   3.6428  344.659   11.764  343.499   13.610  348.085   23.391  185.120   3.6760  185.934   6.2902 -0.8132477 7.285567 
1 1 1    4   16   26 o   41.004   3.6485   15.357   2.5631   14.086   2.8950   19.967   5.5136   37.480   3.8620   44.528   6.1912 -7.047668 7.296929 
1 1 1    4   16   27 o   79.614   3.1453   63.145   4.3956   62.591   5.1013   64.743   8.6611   79.023   3.2277   80.205   5.3993 -1.181473 6.290556 
1 1 1    4   16   28 o  130.964   3.5744  172.064   9.0183  170.464   11.301  174.870   14.964  130.242   4.3385  131.685   5.6818 -1.442429 7.148828 
1 1 1    4   16   29 o  123.095   2.8970  151.879   7.1206  158.819   10.437  145.835   9.7396  125.711   4.1510  120.478   4.0421 5.232849 5.793905 
1 1 1    4   16   30 o   97.847   3.6230   96.781   6.3910   96.349   11.971   96.953   7.5582   97.493   6.1395   98.201   3.8483 -0.7086258 7.245940 
1 1 1    4   16   31 o   72.065   4.2696   55.950   5.0377   47.028   10.380   58.700   5.7618   67.744   7.6611   76.387   3.7714 -8.643005 8.539122 
1 1 1    4   16   32 o   68.043   3.8398   42.911   4.4125   54.969   9.6552   39.728   4.9609   73.313   6.5850   62.773   3.9514 10.53937 7.679544 
1 1 1    4   16   33 f  221.693   4.4900  512.967   18.708  534.101   23.133  473.017   31.804  229.380   5.0424  214.007   7.4307 15.37308 8.980013 
1 1 1    4   16   34 o   32.415   4.2627   10.512   2.5261   12.293   4.5676   9.7267   3.0321   33.903   6.9751   30.926   4.9022 2.977489 8.525486 
1 1 1    4   16   35 o   68.651   3.0378   47.377   4.0818   49.707   6.5445   45.894   5.2218   69.934   4.6791   67.368   3.8756 2.565269 6.075697 
1 1 1    4   16   36 o   51.618   5.3490   27.297   5.5221   27.297   5.5221  ?   ?    51.618   5.3490  ?   ?       ?      ? 
1 1 1    4   16   37 o  108.638   4.3554  120.087   9.4632  120.087   9.4632  ?   ?   108.638   4.3554  ?   ?       ?      ? 
1 1 1    4   16   38 o   82.329   3.8913   69.713   6.3847   78.429   9.3421   62.074   8.7460   87.206   5.3564   77.452   5.6461 9.754189 7.782610 
1 1 1    4   16   39 o   57.241   4.2210   33.509   4.7736   39.043   7.4983   29.737   6.1901   61.061   6.1400   53.421   5.7936 7.639488 8.441905 
1 1 1    4   16   40 o   32.107   4.9520   11.473   3.1000   9.4069   4.4184   13.475   4.3506   28.985   7.5483   35.228   6.4119 -6.243723 9.904029 
1 1 1    4   16   41 o   21.539   5.2016   4.7779   2.7005   5.6841   3.9468   3.9802   3.7031   22.916   7.4897   20.162   7.2202 2.753412 10.40327 
1 1 1    4   16   42 o   30.897   5.1159   10.833   3.1063   11.164   4.3030   10.473   4.4888   31.494   7.0139   30.301   7.4495 1.193121 10.23178 
1 1 1    4   16   43 o   31.766   6.3301   9.4698   3.5684   18.960   8.0469   7.1466   3.9813   38.597   10.250   24.935   7.4314 13.66238 12.66014 
1 1 1    4   16   44 o   32.410   5.3302   12.038   3.3961   15.156   5.1316   9.6082   4.5302   36.270   7.3307   28.551   7.7400 7.718710 10.66047 
1 1 1    4   16   45 o   43.155   6.2404   19.623   4.5261   30.660   9.7010   16.552   5.1172   48.443   10.319   37.868   7.0201 10.57554 12.48089 
1 1 1    4   16   46 o   44.139   6.3413   21.781   5.5979   21.781   5.5979  ?   ?    44.139   6.3413  ?   ?       ?      ? 
1 1 1    4   16   47 o   28.356   5.6969   10.203   3.3781   9.6511   5.1404   10.623   4.4818   27.365   8.5036   29.348   7.5834 -1.982975 11.39384 
1 1 1    4   16   48 o   22.243   5.3577   5.9309   2.9313   4.2307   4.2237   7.5107   4.0715   19.887   7.6010   24.600   7.5527 -4.713058 10.71533 
1 1 1    4   16   49 o   18.534   4.9838   3.7411   2.5597   4.1482   3.4402   3.2362   3.8311   19.039   6.9452   18.030   7.1496 1.008339 9.967549 
1 1 1    4   16   50 o   29.009   5.3253   10.860   3.2092   14.241   4.6436   7.7675   4.4403   33.809   7.0939   24.209   7.9442 9.600241 10.65051 
1 1 1    4   16   51 o   26.429   6.6744   8.4905   3.8067   18.848   8.3405   5.7654   4.2782   32.054   10.888   20.804   7.7232 11.24980 13.34883 
1 1 1    4   17    0 o  344.884   3.8539  1191.07   37.573  1191.07   37.573  1191.07   37.573  344.884   5.4502  344.884   5.4502 -0.000000 0.000000 
1 1 1    4   17    1 o  416.798   4.4483  1740.12   37.080  1725.79   52.428  1754.46   52.449  415.079   6.3155  418.518   6.2660 -3.439270 8.896538 
1 1 1    4   17    2 o  209.707   2.8106  440.063   11.786  428.039   16.604  452.272   16.732  206.819   4.0142  212.596   3.9351 -5.776901 5.621242 
1 1 1    4   17    3 o  163.460   2.8665  267.822   9.1842  269.591   11.883  265.200   14.473  164.143   3.6198  162.776   4.4457 1.366882 5.732988 
1 1 1    4   17    4 o  463.706   5.4135  2155.85   49.200  2159.24   77.767  2153.59   63.531  463.877   8.3823  463.534   6.8529 0.3422546 10.82706 
1 1 1    4   17    5 o  113.014   2.6671  129.866   5.8715  117.866   9.1805  138.171   7.6378  108.514   4.2301  117.513   3.2497 -8.998795 5.334287 
1 1 1    4   17    6 o  185.038   2.6555  342.663   9.8272  339.895   13.858  345.463   13.938  184.287   3.7599  185.790   3.7509 -1.503754 5.311005 
1 1 1    4   17    7 o  288.809   3.4013  835.307   19.646  841.728   27.752  828.857   27.816  289.924   4.7860  287.694   4.8343 2.229218 6.802696 
1 1 1    4   17    8 f  149.532   2.7232  222.389   8.0095  216.317   10.358  231.417   12.631  147.021   3.5227  152.043   4.1537 -5.022095 5.446410 
1 1 1    4   17    9 o  253.573   3.4713  643.251   17.254  640.386   22.264  647.558   27.300  252.905   4.4017  254.242   5.3689 -1.336792 6.942612 
1 1 1    4   17   10 o  288.464   3.3965  833.492   19.592  850.955   27.732  816.088   27.684  291.486   4.7569  285.443   4.8493 6.042755 6.792965 
1 1 1    4   17   11 o  127.143   2.5799  159.839   6.4035  170.722   10.387  153.168   8.1327  130.578   3.9774  123.707   3.2871 6.870552 5.159890 
1 1 1    4   17   12 o  359.715   4.7805  1299.94   34.370  1356.65   48.683  1243.58   48.530  367.571   6.6222  351.860   6.8962 15.71109 9.560961 
1 1 1    4   17   13 o   71.985   3.1136   51.786   3.9108   52.197   7.7475   51.646   4.5303   72.141   5.3697   71.828   3.1536 0.3127518 6.227249 
1 1 1    4   17   14 o  338.080   5.6348  1158.65   35.863  1126.42   61.818  1175.00   44.030  334.121   9.2509  342.039   6.4364 -7.917755 11.26969 
1 1 1    4   17   15 o  242.021   4.1890   0.0000   0.0000  ?   ?   586.834   20.276  ?   ?   242.021   4.1890      ?      ? 
1 1 1    4   17   16 o  204.264   3.8038  414.341   13.599  427.379   26.961  409.892   15.749  206.241   6.5363  202.287   3.8927 3.953735 7.607623 
1 1 1    4   17   17 o   95.353   2.6579   91.123   5.0649   92.372   7.0541   89.794   7.2767   96.032   3.6728   94.675   3.8430 1.357132 5.315832 
1 1 1    4   17   18 o  138.717   2.6715  194.035   7.2450  198.998   9.3758  186.681   11.414  140.963   3.3256  136.472   4.1819 4.490540 5.343009 
1 1 1    4   17   19 o   93.991   2.5054   88.684   4.6086   89.425   5.9478   87.570   7.2902   94.501   3.1470   93.481   3.8993 1.019531 5.010790 
1 1 1    4   17   20 o  110.648   2.5689  123.150   5.5460  124.996   7.1303  120.324   8.8242  111.725   3.1910  109.572   4.0267 2.152718 5.137762 
1 1 1    4   17   21 o  114.283   2.5515  130.746   5.7138  130.368   7.3715  131.314   9.0436  114.097   3.2304  114.469   3.9502 -0.3721466 5.102899 
1 1 1    4   17   22 o  142.196   2.9067  202.790   8.2627  206.180   11.574  199.265   11.800  143.415   4.0350  140.977   4.1851 2.438629 5.813493 
1 1 1    4   17   23 o   84.858   3.3169   71.179   5.1778   69.558   6.1730   75.025   9.5098   83.310   3.7048   86.407   5.5029 -3.097717 6.633826 
1 1 1    4   17   24 o  162.976   3.5969  269.229   10.110  271.669   11.680  261.939   20.191  164.646   3.5469  161.305   6.2587 3.341553 7.193852 
1 1 1    4   17   25 o  154.080   3.3489  235.365   9.0436  232.197   10.475  244.637   17.923  152.217   3.4408  155.943   5.7465 -3.726349 6.697876 
1 1 1    4   17   26 o  150.139   3.3960  226.401   8.8499  226.300   10.232  226.702   17.634  150.251   3.4049  150.027   5.8770 0.2242279 6.792072 
1 1 1    4   17   27 o   63.652   2.5291   40.632   3.1753   40.550   4.1578   40.748   4.9185   63.592   3.2691   63.713   3.8599 -0.1213951 5.058258 
1 1 1    4   17   28 o   77.389   2.7006   60.236   4.1725   57.765   6.0009   62.548   5.8054   75.839   3.9563   78.939   3.6771 -3.100594 5.401299 
1 1 1    4   17   29 o  141.733   3.6507  198.091   9.5589  214.718   17.523  191.047   11.405  145.645   6.0158  137.822   4.1377 7.823029 7.301392 
1 1 1    4   17   30 o   34.843   5.2619   13.391   3.0199   11.104   6.5314   14.013   3.4058   32.407   9.4806   37.278   4.5681 -4.870621 10.52377 
1 1 1    4   17   31 o  109.022   3.7001  119.047   7.2091  123.599   13.833  117.350   8.4469  110.119   6.2810  107.925   3.9133 2.193909 7.400295 
1 1 1    4   17   32 o  216.659   4.3281  471.307   17.455  502.071   31.394  457.542   21.000  220.898   7.1061  212.421   4.9429 8.476440 8.656116 
1 1 1    4   17   33 o   99.892   2.8527   99.788   5.6667  111.367   8.5889   90.863   7.5408  104.954   4.0918   94.830   3.9760 10.12363 5.705320 
1 1 1    4   17   34 o   21.807   4.7834   5.0028   2.2380   3.8453   4.0805   5.5009   2.6766   20.870   7.5687   22.744   5.8515 -1.874226 9.566877 
1 1 1    4   17   35 o  115.599   2.9041  134.658   6.6889  145.135   10.006  126.193   8.9940  119.609   4.1827  111.588   4.0300 8.021263 5.808274 
1 1 1    4   17   36 o   70.046   4.2119   50.778   5.8541   49.050   8.7532   52.177   7.8742   68.815   6.3600   71.278   5.5236 -2.463066 8.423768 
1 1 1    4   17   37 o   52.910   4.5517   29.343   4.7176   28.005   7.3498   30.280   6.1522   51.646   7.1155   54.173   5.6783 -2.526543 9.103489 
1 1 1    4   17   38 o   34.759   7.5486   13.351   5.1007   13.351   5.1007  ?   ?    34.759   7.5486  ?   ?       ?      ? 
1 1 1    4   17   39 o   53.070   4.0696   29.856   4.1900   38.241   5.9672   21.701   5.8849   60.846   4.9035   45.294   6.4963 15.55188 8.139215 
1 1 1    4   17   40 o   44.565   4.2286   20.981   3.7500   23.142   5.2813   18.783   5.3256   47.020   5.6160   42.110   6.3234 4.910229 8.457200 
1 1 1    4   17   41 o   23.316   5.3316   5.5499   2.8698   8.2007   4.4580   3.6739   3.7503   26.883   7.8223   19.749   7.2468 7.133432 10.66318 
1 1 1    4   17   42 o   13.494   4.3654  -1.9628   2.6516  -4.3642   4.4313  -0.6234   3.3095   13.257   6.2666   13.731   6.0791 -0.4741154 8.730789 
1 1 1    4   17   43 o   33.965   6.0397   10.061   3.7829   24.654   8.0072   5.8680   4.2921   45.000   9.2145   22.930   7.8105 22.07075 12.07934 
1 1 1    4   17   44 o   37.123   4.9861   15.769   3.5832   21.149   5.2235   10.986   4.9246   44.054   5.9285   30.191   8.0185 13.86313 9.972156 
1 1 1    4   17   45 o   28.165   5.5652   9.8423   3.3708   6.9706   5.1361   12.015   4.4675   24.313   8.5234   32.017   7.1580 -7.704584 11.13038 
1 1 1    4   17   46 o   23.011   5.5755   6.3727   3.1420   4.9224   4.9165   7.3739   4.0849   21.381   8.1924   24.641   7.5651 -3.260250 11.15108 
1 1 1    4   17   47 f   12.343   4.1724  -3.7497   2.7009  -3.7468   4.7365  -3.7511   3.2879   13.718   6.4818   10.967   5.2557 2.750658 8.344838 
1 1 1    4   17   48 o   32.095   5.6711   13.392   3.6311   11.787   5.6180   14.543   4.7586   29.580   8.8303   34.611   7.1185 -5.030466 11.34222 
1 1 1    4   17   49 o   16.616   4.8968   2.1610   2.7126   1.6243   4.0114   2.6133   3.6821   16.254   6.9480   16.978   6.9022 -0.7245007 9.793674 
1 1 1    4   17   50 o   17.257   8.1974  -2.6490   7.6660  -2.6490   7.6660  ?   ?    17.257   8.1974  ?   ?       ?      ? 
1 1 1    4   17   51 o   18.082   7.1631   0.0000   0.0000  ?   ?    3.6851   3.8422  ?   ?    18.082   7.1631      ?      ? 
1 1 1    4   18    0 o  410.626   4.4006  1689.25   51.083  1689.25   51.083  1689.25   51.083  410.626   6.2233  410.626   6.2233 -0.000000 0.000000 
1 1 1    4   18    1 o  154.130   2.5263  237.742   7.7873  237.844   10.976  237.639   11.050  154.163   3.5599  154.096   3.5854 0.6736755E-01 5.052530 
1 1 1    4   18    2 o  238.972   3.0209  571.719   14.437  580.038   20.443  563.441   20.392  240.708   4.2464  237.236   4.2979 3.471954 6.041816 
1 1 1    4   18    3 o  151.153   2.7462  226.919   8.1556  237.874   12.927  219.675   10.512  154.149   4.1930  148.157   3.5474 5.991623 5.492359 
1 1 1    4   18    4 o  214.699   3.2364  464.133   13.575  449.134   21.465  474.131   17.525  211.760   5.0681  217.637   4.0262 -5.876404 6.472711 
1 1 1    4   18    5 o  157.374   2.5468  247.868   8.0154  244.015   11.319  251.743   11.352  156.146   3.6245  158.601   3.5788 -2.454880 5.093583 
1 1 1    4   18    6 o  229.074   2.9507  525.345   13.517  536.072   19.144  514.681   19.087  231.408   4.1364  226.740   4.2090 4.668381 5.901363 
1 1 1    4   18    7 o  313.202   3.5678  982.709   22.344  957.639   31.570  1007.87   31.628  309.193   5.1051  317.211   4.9854 -8.018341 7.135564 
1 1 1    4   18    8 o  108.615   2.3803  118.158   5.1663  123.196   7.2807  113.049   7.3319  110.951   3.2811  106.279   3.4494 4.671509 4.760634 
1 1 1    4   18    9 o   81.290   2.6255   65.206   4.1720   70.515   6.7572   61.935   5.3036   83.917   4.0261   78.662   3.3711 5.255234 5.251091 
1 1 1    4   18   10 o   93.313   2.7545   87.254   5.1364   88.999   7.1681   85.413   7.3638   94.275   3.8017   92.350   3.9869 1.924927 5.508905 
1 1 1    4   18   11 o  166.897   3.0915  278.848   10.312  264.793   14.374  293.753   14.803  162.564   4.4210  171.230   4.3225 -8.666229 6.182959 
1 1 1    4   18   12 o   33.277   3.5069   11.515   2.2195   13.767   3.0595   9.0132   3.2249   37.070   4.1266   29.483   5.6713 7.586758 7.013756 
1 1 1    4   18   13 o  108.216   2.8183  117.229   6.0791  116.408   8.2510  118.203   8.9908  107.809   3.8267  108.623   4.1385 -0.8134003 5.636564 
1 1 1    4   18   14 o  123.154   3.4451  153.161   8.1556  147.986   13.432  156.183   10.264  121.449   5.5299  124.859   4.1103 -3.410645 6.890164 
1 1 1    4   18   15 o  163.607   3.7306  260.757   11.362  289.651   20.658  248.228   13.604  169.830   6.0821  157.383   4.3219 12.44687 7.461289 
1 1 1    4   18   16 o  165.163   3.1214  273.453   10.309  273.570   14.709  273.341   14.454  165.194   4.4520  165.132   4.3765 0.6217957E-01 6.242897 
1 1 1    4   18   17 o  161.262   3.0622  260.602   9.8732  270.288   14.111  251.312   13.819  164.200   4.2968  158.325   4.3642 5.874893 6.124490 
1 1 1    4   18   18 o  109.287   2.8367  120.526   6.1426  102.141   8.7189  138.644   8.6554  100.936   4.3190  117.638   3.6788 -16.70248 5.673401 
1 1 1    4   18   19 o  141.804   2.9297  201.559   8.3063  201.155   11.886  201.944   11.612  141.661   4.1954  141.947   4.0903 -0.2860107 5.859345 
1 1 1    4   18   20 o  254.108   3.8237  648.422   19.429  641.784   27.657  654.889   27.300  252.812   5.4698  255.404   5.3444 -2.591980 7.647341 
1 1 1    4   18   21 o   96.022   3.6014   94.245   6.4920   97.715   7.9978   87.541   11.116   98.730   4.0503   93.315   5.9560 5.414444 7.202740 
1 1 1    4   18   22 o   30.453   5.3757   9.6777   3.0673   9.7571   3.6553   9.4887   5.6394   30.600   6.1892   30.306   8.7913 0.2932777 10.75140 
1 1 1    4   18   23 o  144.645   4.2451  210.681   12.262  224.414   17.369  197.037   17.313  149.375   5.8140  139.914   6.1870 9.460587 8.490108 
1 1 1    4   18   24 o  104.141   3.5720  109.174   7.1332  109.743   8.9159  108.163   11.890  104.587   4.2624  103.695   5.7331 0.8924103 7.144004 
1 1 1    4   18   25 o  175.995   3.6155  310.562   11.051  309.737   12.773  313.019   22.035  175.760   3.6337  176.230   6.2517 -0.4706573 7.230965 
1 1 1    4   18   26 o   69.810   2.6710   48.994   3.6674   49.392   4.7822   48.426   5.7143   70.178   3.4072   69.442   4.1144 0.7358704 5.342062 
1 1 1    4   18   27 o  100.882   2.5184  100.898   5.0185   94.842   6.5239  109.675   7.8541   97.238   3.3546  104.526   3.7570 -7.287422 5.036722 
1 1 1    4   18   28 o   27.293   3.8359   7.7270   2.0497   8.6994   2.8454   6.6781   2.9551   29.385   4.8415   25.201   5.9511 4.184376 7.671764 
1 1 1    4   18   29 o   35.310   3.2994   12.510   2.3212   11.093   3.1711   14.146   3.4071   33.159   4.7816   37.461   4.5476 -4.301991 6.598784 
1 1 1    4   18   30 o   99.167   3.6247   99.078   6.5245  100.593   12.139   98.462   7.7370   99.452   6.1031   98.882   3.9122 0.5696259 7.249401 
1 1 1    4   18   31 o   32.199   5.6443   10.151   3.3020   13.666   6.4316   8.8931   3.8478   35.501   9.0336   28.897   6.7694 6.603628 11.28856 
1 1 1    4   18   32 o   35.741   4.0183   13.569   2.6096   12.208   4.4456   14.285   3.2233   33.899   6.7968   37.583   4.2883 -3.684277 8.036534 
1 1 1    4   18   33 o   21.793   4.7741   4.7027   2.1332   5.3705   4.0063   4.4384   2.5201   23.040   7.5459   20.545   5.8504 2.495571 9.548175 
1 1 1    4   18   34 o   16.605   4.4347   1.2495   1.9001   4.2170   3.6179   0.1193   2.2328   20.896   7.1700   12.315   5.2210 8.581950 8.869465 
1 1 1    4   18   35 o   12.471   4.0936  -2.5278   2.3427  -3.7308   4.0459  -1.9211   2.8733   13.170   6.1656   11.771   5.3866 1.399537 8.187196 
1 1 1    4   18   36 o   50.818   4.0345   28.018   3.6334   23.352   6.6249   30.025   4.3451   47.247   7.0109   54.390   3.9945 -7.142254 8.068983 
1 1 1    4   18   37 o   32.463   4.3679   10.955   2.6406   12.687   4.4592   10.020   3.2770   34.231   6.7538   30.694   5.5409 3.536795 8.735827 
1 1 1    4   18   38 o   47.422   4.1958   23.062   3.9143   17.958   5.2008   29.730   5.9449   41.355   6.2880   53.490   5.5571 -12.13496 8.391669 
1 1 1    4   18   39 o   26.765   5.0279   7.6996   2.7624   5.7322   3.6588   10.308   4.2126   23.027   7.1780   30.504   7.0424 -7.476542 10.05581 
1 1 1    4   18   40 o   17.201   4.8148   1.6648   2.5990  -0.6866   3.8152   3.7012   3.5503   14.802   6.5435   19.601   7.0647 -4.798437 9.629525 
1 1 1    4   18   41 o   47.867   4.2879   24.855   4.0204   27.475   5.3912   21.574   6.0343   51.125   5.2726   44.609   6.7636 6.516270 8.575895 
1 1 1    4   18   42 o   77.521   4.5208   62.713   6.8212   78.035   11.360   54.074   8.5303   84.259   6.7410   70.784   6.0256 13.47424 9.041517 
1 1 1    4   18   43 o   24.439   5.3480   6.9146   2.9076   7.8309   4.0013   5.8893   4.2323   25.957   7.3655   22.922   7.7559 3.035423 10.69603 
1 1 1    4   18   44 o   32.345   5.1707   12.163   3.4016   8.1995   4.6924   16.552   4.9380   26.058   8.1301   38.632   6.3910 -12.57440 10.34138 
1 1 1    4   18   45 o   26.726   5.5009   8.7010   3.1260   8.0244   4.4969   9.3338   4.3485   25.672   7.9488   27.781   7.6064 -2.108641 11.00185 
1 1 1    4   18   46 o   20.692   5.3795   4.7757   2.9239   4.6401   4.3262   4.8896   3.9671   20.608   7.7433   20.775   7.4699 -0.1672058 10.75905 
1 1 1    4   18   47 o   27.247   5.3524   9.1700   3.2284   13.287   4.6317   5.2796   4.5025   33.112   7.1953   21.381   7.9259 11.73106 10.70479 
1 1 1    4   18   48 o   15.931   4.7153  -1.2091   2.7915   5.5429   4.4824  -5.4869   3.5679   21.345   7.9091   10.517   5.1363 10.82784 9.430599 
1 1 1    4   18   49 o   23.907   5.4606   7.1248   3.1319   10.892   4.6765   4.0611   4.2173   28.647   7.9077   19.168   7.5325 9.479233 10.92114 
1 1 1    4   18   50 o   13.131   5.9435   0.0000   0.0000  ?   ?   -0.4202   3.3441  ?   ?    13.131   5.9435      ?      ? 
1 1 1    4   18   51 o   19.726   5.9264   4.3865   3.3747   2.7912   9.6615   4.6082   3.6016   20.270   9.4961   19.181   7.0931 1.088284 11.85275 
1 1 1    4   19    0 o  141.940   2.4956  201.924   10.005  201.924   10.005  201.924   10.005  141.940   3.5293  141.940   3.5293 -0.000000 0.000000 
1 1 1    4   19    1 o  363.436   4.0030  1323.67   29.094  1303.42   41.131  1343.96   41.159  360.647   5.7024  366.224   5.6193 -5.576996 8.005921 
1 1 1    4   19    2 o  309.099   3.5532  957.020   21.966  959.380   31.059  954.658   31.070  309.481   5.0179  308.717   5.0321 0.7639771 7.106380 
1 1 1    4   19    3 o   99.828   2.6764   99.959   5.2459   98.663   8.2173  100.851   6.8154   99.272   4.1388  100.385   3.3946 -1.113373 5.352860 
1 1 1    4   19    4 o  183.301   2.6649  336.333   9.7694  336.075   13.825  336.590   13.807  183.231   3.7727  183.371   3.7647 -0.1406860 5.329710 
1 1 1    4   19    5 o  195.469   3.0513  385.005   11.656  371.048   18.393  394.372   15.068  192.459   4.7784  198.479   3.7959 -6.020218 6.102652 
1 1 1    4   19    6 o  218.537   3.5191  478.626   15.378  466.399   21.729  490.895   21.766  215.736   5.0360  221.339   4.9168 -5.603714 7.038205 
1 1 1    4   19    7 o   98.376   2.5589   96.911   4.9652   96.793   7.6843   96.996   6.5057   98.315   3.9080   98.438   3.3045 -0.1226196 5.117808 
1 1 1    4   19    8 o  215.814   3.4969  466.837   15.089  450.137   21.219  483.919   21.460  211.904   5.0067  219.725   4.8834 -7.820953 6.993897 
1 1 1    4   19    9 o  151.800   3.0038  230.702   9.1163  223.605   12.707  238.228   13.086  149.396   4.2528  154.204   4.2431 -4.808090 6.007555 
1 1 1    4   19   10 o  149.580   2.7014  223.227   7.9700  229.160   12.415  219.068   10.395  151.247   4.1041  147.914   3.5138 3.333221 5.402868 
1 1 1    4   19   11 o  225.690   3.1111  515.250   13.234  495.694   22.706  525.311   16.287  222.336   5.1063  229.044   3.5554 -6.708038 6.222120 
1 1 1    4   19   12 o  263.484   3.5376  692.435   18.301  677.458   23.604  715.007   28.978  259.993   4.5394  266.975   5.4271 -6.981567 7.075243 
1 1 1    4   19   13 o  266.123   4.6102  709.905   24.538  709.905   24.538  ?   ?   266.123   4.6102  ?   ?       ?      ? 
1 1 1    4   19   14 o  201.139   4.1091  405.670   15.703  404.464   19.376  407.978   26.806  200.831   4.8240  201.447   6.6535 -0.6158600 8.218259 
1 1 1    4   19   15 o   52.748   3.3050   28.155   3.1025   28.462   3.6466   27.349   5.9037   53.309   3.4202   52.187   5.6563 1.122261 6.609990 
1 1 1    4   19   16 o   82.347   3.0148   64.532   4.5450   59.920   5.3462   76.553   8.6314   77.345   3.4561   87.349   4.9408 -10.00367 6.029569 
1 1 1    4   19   17 o  356.167   4.4224  1269.00   30.949  1242.43   39.989  1308.68   48.871  351.706   5.6850  360.628   6.7758 -8.921722 8.844796 
1 1 1    4   19   18 o  270.820   3.6416  734.378   19.356  727.410   25.012  744.781   30.560  269.313   4.6436  272.327   5.6109 -3.014496 7.283262 
1 1 1    4   19   19 o  149.324   3.5694  226.586   9.1363  229.316   10.532  218.283   18.368  151.304   3.4803  147.344   6.2329 3.959366 7.138724 
1 1 1    4   19   20 o  102.854   3.5708  108.335   6.8661  112.563   8.4311  100.009   11.831  105.969   3.9781   99.739   5.9311 6.229980 7.141648 
1 1 1    4   19   21 o   81.394   3.6618   65.463   5.6982   63.028   7.0265   70.141   9.7388   79.265   4.4323   83.522   5.8301 -4.256790 7.323602 
1 1 1    4   19   22 o  168.306   3.9077  285.486   12.458  287.082   15.355  282.412   21.309  169.138   4.5392  167.474   6.3620 1.664215 7.815335 
1 1 1    4   19   23 f   86.187   4.2489   74.807   7.3194   73.150   10.462   76.396   10.243   85.239   6.1370   87.134   5.8780 -1.895081 8.497872 
1 1 1    4   19   24 o   30.786   4.7290   9.5400   2.6891   11.108   4.7467   8.7991   3.2633   32.512   7.4550   29.060   5.8203 3.452196 9.457945 
1 1 1    4   19   25 o   96.772   2.8826   93.280   5.5566  103.631   8.3075   84.900   7.4748  101.589   4.0887   91.954   4.0644 9.635750 5.765193 
1 1 1    4   19   26 o  140.707   3.7882  198.591   9.7661  201.814   17.897  197.224   11.654  141.302   6.3329  140.111   4.1589 1.190872 7.576426 
1 1 1    4   19   27 o  161.502   3.8872  261.250   11.604  268.527   20.991  258.047   13.926  162.831   6.4455  160.174   4.3470 2.657303 7.774383 
1 1 1    4   19   28 o   59.068   4.3776   37.825   4.3183   30.878   8.5831   40.179   4.9968   54.936   7.8120   63.200   3.9531 -8.264381 8.755249 
1 1 1    4   19   29 o   55.630   4.0429   32.203   3.8520   29.779   7.6520   33.026   4.4581   53.981   7.0877   57.279   3.8916 -3.298038 8.085770 
1 1 1    4   19   30 o   77.704   2.8711   60.539   4.4438   64.965   6.6617   56.990   5.9648   80.232   4.1515   75.177   3.9672 5.055756 5.742236 
1 1 1    4   19   31 o   77.529   2.8725   60.254   4.4360   65.821   6.6486   55.788   5.9554   80.723   4.1182   74.336   4.0057 6.386887 5.744994 
1 1 1    4   19   32 o   63.141   3.0812   40.177   3.8283   41.644   6.0210   39.181   4.9600   64.035   4.7013   62.247   3.9841 1.787952 6.162476 
1 1 1    4   19   33 o  121.648   3.4437  146.716   7.8890  162.064   13.992  139.563   9.5520  125.875   5.5580  117.421   4.0674 8.454384 6.887329 
1 1 1    4   19   34 o   92.261   3.3580   85.108   5.8499   91.764   10.266   81.908   7.1187   94.616   5.4251   89.905   3.9590 4.711037 6.716002 
1 1 1    4   19   35 o   78.720   3.5588   64.418   5.4422   68.443   7.0541   58.499   8.5538   82.046   4.2988   75.393   5.6728 6.653397 7.117630 
1 1 1    4   19   36 o   79.901   2.9515   64.562   4.6884   68.753   7.1061   61.332   6.2390   82.129   4.3262   77.672   4.0162 4.457481 5.903028 
1 1 1    4   19   37 o   16.051   4.5233   0.9222   1.9582   3.4417   3.9138   0.0808   2.2616   19.842   7.3828   12.260   5.2282 7.581736 9.046563 
1 1 1    4   19   38 o   21.545   5.4022   4.5798   2.9225   4.2779   4.2529   4.8499   4.0226   21.239   7.7246   21.850   7.5542 -0.6101685 10.80444 
1 1 1    4   19   39 o   22.293   5.3216   5.0403   2.8943   6.9682   4.1498   3.2141   4.0387   25.071   7.6105   19.516   7.4405 5.554468 10.64328 
1 1 1    4   19   40 o   54.788   3.9828   31.996   4.2669   33.707   5.5886   29.606   6.6072   56.901   4.9108   52.675   6.2716 4.225384 7.965535 
1 1 1    4   19   41 o   44.159   4.3319   20.714   3.7841   16.969   5.0650   25.444   5.6928   39.557   6.4020   48.761   5.8375 -9.203316 8.663842 
1 1 1    4   19   42 o   35.148   6.6616   12.898   4.3258   22.359   8.7098   9.7996   4.9840   41.648   10.462   28.648   8.2500 13.00027 13.32325 
1 1 1    4   19   43 o   49.345   4.2672   26.846   4.1632   30.082   5.7679   23.327   6.0154   52.863   5.4555   45.828   6.5630 7.034939 8.534410 
1 1 1    4   19   44 o   50.259   4.3222   28.611   4.1796   33.323   5.5882   22.629   6.2967   55.863   5.0017   44.655   7.0503 11.20731 8.644316 
1 1 1    4   19   45 f   38.725   5.0473   18.057   3.7280   23.244   5.1852   12.506   5.3638   45.978   5.6387   31.472   8.3729 14.50608 10.09457 
1 1 1    4   19   46 o   20.773   5.2283   4.6016   2.9176   7.5040   4.1604   1.7930   4.0927   24.575   7.6529   16.971   7.1255 7.603817 10.45659 
1 1 1    4   19   47 o   37.313   4.7400   17.373   3.6124   31.851   5.2612   4.4605   4.9687   54.118   4.8609   20.508   8.1389 33.60995 9.480000 
1 1 1    4   19   48 o   12.344   4.1262  -2.7168   2.6478  -9.6123   5.4232  -0.5587   3.0340   12.046   5.9726   12.641   5.6948 -0.5958872 8.252400 
1 1 1    4   19   49 o   25.328   5.5237   8.5350   3.0544   9.0599   4.6397   8.1336   4.0577   25.775   8.0928   24.880   7.5201 0.8948040 11.04747 
1 1 1    4   19   50 o   20.261   5.7538   5.2865   3.4192   0.6869   8.6542   6.1373   3.7220   19.003   8.9178   21.520   7.2733 -2.516867 11.50768 
1 1 1    4   19   51 o   23.078   6.4437   7.2144   3.6316   12.780   8.6804   6.0336   3.9983   25.276   10.480   20.881   7.5001 4.394629 12.88734 
1 1 1    4   20    0 o   83.859   2.4517   70.722   5.7938   70.722   5.7938   70.722   5.7938   83.859   3.4673   83.859   3.4673 -0.000000 0.000000 
1 1 1    4   20    1 o  424.143   5.0965  1811.12   42.310  1789.80   66.906  1825.32   54.617  421.848   7.9301  426.439   6.4038 -4.590881 10.19294 
1 1 1    4   20    2 o  385.279   6.0493  1507.27   40.152  1469.15   80.319  1519.97   46.361  381.332   10.531  389.226   5.9555 -7.894043 12.09865 
1 1 1    4   20    3 o   41.110   4.6752   18.905   3.2223   13.944   5.9763   20.938   3.8260   36.500   8.3621   45.720   4.1842 -9.219868 9.350495 
1 1 1    4   20    4 o  171.450   2.8988  294.872   9.7622  292.093   15.284  296.788   12.687  170.739   4.4759  172.160   3.6848 -1.421082 5.797502 
1 1 1    4   20    5 o  225.927   3.2921  510.858   14.601  515.137   23.006  507.973   18.893  226.671   5.0748  225.182   4.1951 1.489014 6.584199 
1 1 1    4   20    6 o  224.099   3.2536  497.678   14.361  534.618   22.677  472.944   18.556  230.931   4.9099  217.268   4.2703 13.66246 6.507134 
1 1 1    4   20    7 o  162.506   3.1342  264.563   10.185  258.142   14.293  271.187   14.517  160.501   4.4525  164.510   4.4122 -4.008469 6.268350 
1 1 1    4   20    8 o   96.815   2.6647   94.862   5.0079   98.267   6.4213   89.577   8.0011   99.075   3.2406   94.556   4.2309 4.518974 5.329374 
1 1 1    4   20    9 o  197.890   3.8357  394.178   13.227  395.595   15.337  390.066   26.129  198.739   3.8586  197.042   6.6303 1.696884 7.671378 
1 1 1    4   20   10 o  113.190   2.3420  128.283   5.2995  123.573   7.4698  133.055   7.5198  111.096   3.3619  115.284   3.2614 -4.187759 4.683917 
1 1 1    4   20   11 o  115.714   2.3478  134.106   5.4312  129.624   7.6858  138.577   7.6759  113.780   3.3775  117.648   3.2622 -3.868759 4.695692 
1 1 1    4   20   12 o  244.110   3.3984  595.760   16.261  588.729   20.947  606.423   25.796  242.367   4.3213  245.852   5.2462 -3.485367 6.796752 
1 1 1    4   20   13 o  296.299   5.2046  880.190   29.038  872.701   35.454  895.452   50.611  294.732   6.0146  297.866   8.4956 -3.133453 10.40916 
1 1 1    4   20   14 o  101.174   2.6825  103.078   5.3728   98.624   8.1012  106.575   7.1788   99.198   4.0834  103.151   3.4797 -3.953003 5.364927 
1 1 1    4   20   15 o  235.498   3.3253  550.208   15.340  527.741   19.617  585.578   24.613  229.438   4.2749  241.557   5.0946 -12.11864 6.650527 
1 1 1    4   20   16 o  156.997   3.8000  251.070   9.9895  254.171   11.398  240.795   20.747  159.289   3.5777  154.705   6.7053 4.584351 7.600051 
1 1 1    4   20   17 o  103.565   3.3503  107.420   6.9395  107.420   6.9395  ?   ?   103.565   3.3503  ?   ?       ?      ? 
1 1 1    4   20   18 o  165.092   3.6450  273.072   12.035  273.072   12.035  ?   ?   165.092   3.6450  ?   ?       ?      ? 
1 1 1    4   20   19 o   59.502   3.3429   35.466   3.9782   35.466   3.9782  ?   ?    59.502   3.3429  ?   ?       ?      ? 
1 1 1    4   20   20 o  239.155   4.3576  573.713   20.843  573.713   20.843  ?   ?   239.155   4.3576  ?   ?       ?      ? 
1 1 1    4   20   21 o  153.204   3.5699  235.231   10.939  235.231   10.939  ?   ?   153.204   3.5699  ?   ?       ?      ? 
1 1 1    4   20   22 o   66.029   3.3120   43.785   3.7773   43.800   4.3571   43.741   7.5785   66.117   3.2950   65.941   5.7464 0.1757660 6.624094 
1 1 1    4   20   23 o  119.478   2.6959  144.222   6.3138  148.872   8.2291  137.567   9.8445  121.874   3.3761  117.082   4.2041 4.792030 5.391891 
1 1 1    4   20   24 f  144.104   3.5466  209.612   9.7518  206.708   16.411  211.197   12.125  143.194   5.7303  145.013   4.1805 -1.819427 7.093186 
1 1 1    4   20   25 o   28.528   4.0642   8.4787   2.2452   9.0168   2.9489   7.7366   3.4629   29.931   4.9262   27.125   6.4656 2.806259 8.128461 
1 1 1    4   20   26 o   47.675   3.2884   23.047   3.1111   20.343   4.4841   25.557   4.3201   44.935   4.9896   50.414   4.2845 -5.479790 6.576707 
1 1 1    4   20   27 o  120.483   3.6030  144.490   7.9507  151.758   14.692  141.480   9.4547  122.371   6.0032  118.595   3.9862 3.776154 7.206076 
1 1 1    4   20   28 o   15.243   4.8336  -2.0472   2.2428   1.4999   5.5907  -2.7275   2.4485   20.499   8.4475   9.9864   4.7005 10.51272 9.667206 
1 1 1    4   20   29 o   47.322   3.1844   22.251   2.9833   25.334   4.6405   20.079   3.8948   50.054   4.6355   44.589   4.3674 5.464882 6.368789 
1 1 1    4   20   30 o   60.511   3.0439   36.283   3.6467   42.833   5.6541   31.618   4.7718   65.089   4.3434   55.933   4.2656 9.155972 6.087731 
1 1 1    4   20   31 f   58.298   3.8456   34.279   4.0967   35.644   7.5722   33.714   4.8712   58.881   6.4301   57.715   4.2200 1.165905 7.691175 
1 1 1    4   20   32 o  136.263   3.6564  188.302   9.3082  192.051   16.459  186.539   11.286  136.796   6.0160  135.730   4.1577 1.066086 7.312893 
1 1 1    4   20   33 o   78.862   2.9399   62.509   4.5856   66.856   7.1219   59.431   5.9932   81.118   4.3898   76.606   3.9117 4.512108 5.879796 
1 1 1    4   20   34 o   62.618   3.6130   40.828   4.4396   46.605   6.0482   34.078   6.5375   67.674   4.4686   57.562   5.6787 10.11153 7.226046 
1 1 1    4   20   35 o   54.356   3.1209   29.410   3.3424   34.215   5.3146   26.266   4.2991   57.903   4.5892   50.809   4.2306 7.093204 6.241711 
1 1 1    4   20   36 o   68.419   3.0359   47.114   4.1034   52.445   6.4356   43.461   5.3266   71.559   4.4967   65.279   4.0799 6.280014 6.071773 
1 1 1    4   20   37 o   63.162   3.1238   40.464   3.8768   43.359   6.1644   38.570   4.9864   64.885   4.7502   61.438   4.0580 3.446560 6.247603 
1 1 1    4   20   38 o   20.502   4.9110   3.9455   2.2037   5.3623   4.1984   3.4067   2.5890   22.706   7.7248   18.299   6.0661 4.407860 9.821912 
1 1 1    4   20   39 f   56.819   3.9724   34.046   4.4580   34.276   5.8819   33.737   6.8336   57.281   5.1343   56.356   6.0628 0.9249458 7.944739 
1 1 1    4   20   40 o   22.675   5.5987   5.4657   3.1399   6.1345   4.3727   4.7537   4.5116   23.589   7.8835   21.762   7.9520 1.827204 11.19742 
1 1 1    4   20   41 o   45.180   5.9740   22.710   4.9292   27.491   8.9300   20.615   5.9113   47.144   9.7970   43.216   6.8391 3.927071 11.94798 
1 1 1    4   20   42 o   16.162   4.8464   0.3114   2.8636  -2.4184   4.1558   2.7794   3.9514   13.872   6.4009   18.453   7.2787 -4.581058 9.692843 
1 1 1    4   20   43 o   50.043   4.7683   29.564   4.3125   37.795   5.8423   19.709   6.3923   59.599   4.9014   40.486   8.1807 19.11288 9.536605 
1 1 1    4   20   44 o   32.066   5.5224   12.636   3.5456   14.842   4.9114   10.234   5.1240   35.522   7.1644   28.611   8.4060 6.910770 11.04482 
1 1 1    4   20   45 o   41.236   4.5257   19.431   3.6333   21.918   5.2449   17.136   5.0377   44.302   5.9195   38.170   6.8474 6.132206 9.051380 
1 1 1    4   20   46 f   22.497   5.6709   6.2050   3.2705   4.3387   5.4618   7.2483   4.0836   20.806   8.4260   24.188   7.5919 -3.382448 11.34174 
1 1 1    4   20   47 f   31.325   5.8494   12.819   3.6372   13.802   5.9763   12.241   4.5838   31.503   9.0215   31.147   7.4481 0.3565254 11.69881 
1 1 1    4   20   48 o   24.723   5.7650   8.3008   3.3031   7.6538   5.3230   8.7060   4.2121   23.674   8.6388   25.773   7.6362 -2.099461 11.52997 
1 1 1    4   20   49 o   31.458   5.4360   13.356   3.3871   13.670   4.9931   13.089   4.6099   31.534   7.9211   31.382   7.4469 0.1513786 10.87201 
1 1 1    4   20   50 f   20.209   6.2115   2.5828   3.6023   11.881   8.6545   0.6343   3.9617   25.462   10.504   14.955   6.6323 10.50650 12.42300 
1 1 1    4   21    0 o  350.592   4.8076  1233.51   47.633  1233.51   47.633  1233.51   47.633  350.592   6.7989  350.592   6.7989 -0.000000 0.000000 
1 1 1    4   21    1 o  143.084   3.0731  205.141   8.7939  205.823   12.394  204.449   12.479  143.325   4.3239  142.843   4.3680 0.4817200 6.146185 
1 1 1    4   21    2 o  108.903   3.7215  116.127   7.6561  127.430   13.491  110.757   9.2985  112.673   5.9868  105.133   4.4222 7.539566 7.442982 
1 1 1    4   21    3 o  266.236   3.9817  711.392   21.194  732.346   29.932  690.324   30.013  270.183   5.5392  262.289   5.7213 7.894287 7.963407 
1 1 1    4   21    4 o  254.350   3.5321  647.371   17.594  642.444   22.646  654.874   27.944  253.198   4.4721  255.502   5.4684 -2.304520 7.064199 
1 1 1    4   21    5 o  276.572   4.6811  766.694   25.893  766.694   25.893  ?   ?   276.572   4.6811  ?   ?       ?      ? 
1 1 1    4   21    6 o  131.354   3.4147  172.753   8.9706  172.753   8.9706  ?   ?   131.354   3.4147  ?   ?       ?      ? 
1 1 1    4   21    7 o  154.498   3.5916  239.028   11.098  239.028   11.098  ?   ?   154.498   3.5916  ?   ?       ?      ? 
1 1 1    4   21    8 o  153.010   3.5858  234.659   9.3639  234.542   10.737  235.030   19.138  153.043   3.5078  152.976   6.2552 0.6758118E-01 7.171626 
1 1 1    4   21    9 o   73.150   3.3945   52.996   4.3654   52.291   5.0646   55.032   8.6102   72.261   3.5044   74.039   5.8146 -1.777702 6.788993 
1 1 1    4   21   10 o  203.088   3.1037  413.405   12.350  413.353   15.941  413.482   19.532  203.120   3.9241  203.056   4.8096 0.6417847E-01 6.207365 
1 1 1    4   21   11 o  158.006   2.5604  250.109   8.0900  251.831   11.362  248.339   11.522  158.560   3.5828  157.452   3.6588 1.108475 5.120890 
1 1 1    4   21   12 o  232.059   3.3248  540.495   15.138  538.199   23.814  542.052   19.611  231.577   5.1418  232.540   4.2166 -0.9631653 6.649634 
1 1 1    4   21   13 o   56.417   4.1519   31.217   4.2100   30.285   4.9304   33.724   8.0891   54.956   4.4858   57.878   6.9880 -2.922173 8.303886 
1 1 1    4   21   14 o  249.257   3.1144  622.857   15.525  613.825   21.828  632.104   22.085  247.428   4.4110  251.087   4.3979 -3.658997 6.228842 
1 1 1    4   21   15 o   99.454   2.4599   99.061   4.8859   98.845   6.7285   99.303   7.1064   99.344   3.3865   99.565   3.5687 -0.2214737 4.919773 
1 1 1    4   21   16 o  135.426   2.4856  183.789   6.7280  186.095   9.3845  181.350   9.6506  136.305   3.4425  134.546   3.5864 1.758652 4.971168 
1 1 1    4   21   17 o  184.058   3.0410  340.298   10.929  342.500   14.040  336.912   17.412  184.870   3.7972  183.246   4.7510 1.624313 6.082003 
1 1 1    4   21   18 o  247.934   3.5423  617.229   17.169  617.545   22.070  616.746   27.325  248.118   4.4476  247.751   5.5146 0.3672791 7.084599 
1 1 1    4   21   19 o   44.722   2.8196   19.787   2.5035   16.965   3.3414   23.399   3.7799   41.133   4.0617   48.312   3.9120 -7.178490 5.639253 
1 1 1    4   21   20 o   67.107   3.4939   48.320   4.0648   52.070   4.8026   38.849   7.6323   72.089   3.3310   62.125   6.1427 9.964653 6.987743 
1 1 1    4   21   21 o  180.169   3.9229  328.795   13.347  333.800   16.440  319.120   22.857  182.365   4.5076  177.973   6.4216 4.392349 7.845710 
1 1 1    4   21   22 o  153.502   3.7540  241.589   10.858  251.617   13.445  222.784   18.412  158.331   4.2460  148.673   6.1920 9.657440 7.507946 
1 1 1    4   21   23 o   91.333   3.3160   82.759   5.8368   79.861   7.2756   87.993   9.7770   89.180   4.0792   93.486   5.2291 -4.306053 6.632006 
1 1 1    4   21   24 o   15.632   4.2332   1.6438   1.8183   1.4882   2.3257   1.8884   2.9163   14.740   5.6384   16.523   6.3158 -1.782809 8.466476 
1 1 1    4   21   25 f   28.482   4.3232   8.7783   2.3649   10.028   2.9995   6.7245   3.8445   31.560   4.7521   25.404   7.2233 6.156614 8.646299 
1 1 1    4   21   26 o   47.598   3.5019   22.476   3.2078   21.508   3.9848   24.259   5.4070   46.218   4.3109   48.978   5.5198 -2.759697 7.003726 
1 1 1    4   21   27 o   58.494   3.2167   34.011   3.3984   33.361   4.0032   35.687   6.4298   57.613   3.4742   59.375   5.4146 -1.761162 6.433366 
1 1 1    4   21   28 o   14.016   3.8542   0.9610   1.4376   0.4438   1.7017   2.2504   2.6869   11.396   4.6723   16.637   6.1310 -5.240492 7.708432 
1 1 1    4   21   29 o  100.050   3.2757  100.813   6.1973   99.726   7.5967  102.977   10.715   99.444   3.8196  100.656   5.3228 -1.212074 6.551482 
1 1 1    4   21   30 o   59.419   3.2211   34.394   3.7102   30.532   4.6121   41.475   6.2458   54.938   4.1975   63.901   4.8871 -8.962791 6.442291 
1 1 1    4   21   31 o   90.209   2.4699   81.196   4.4128   76.062   5.7810   88.364   6.8308   86.866   3.3275   93.552   3.6508 -6.685669 4.939732 
1 1 1    4   21   32 o   62.039   3.0370   38.525   3.7378   43.365   5.7500   34.983   4.9188   65.344   4.3998   58.733   4.1874 6.611027 6.073899 
1 1 1    4   21   33 o   35.703   4.2033   12.654   2.8599   16.069   4.8271   10.807   3.5501   39.449   6.1181   31.957   5.7653 7.492115 8.406563 
1 1 1    4   21   34 o   63.440   3.7117   41.300   4.6805   41.345   6.2869   41.244   7.0104   63.569   4.9450   63.310   5.5365 0.2588425 7.423310 
1 1 1    4   21   35 o   79.594   3.0120   64.011   4.7536   69.461   7.3161   60.029   6.2535   82.428   4.4379   76.759   4.0734 5.668556 6.023927 
1 1 1    4   21   36 o   52.147   3.2833   26.753   3.3411   33.660   5.5152   22.749   4.1994   57.184   4.8223   47.109   4.4571 10.07498 6.566632 
1 1 1    4   21   37 o   30.904   4.6863   10.568   2.7147   9.5313   4.6914   11.090   3.3286   29.102   7.8708   32.706   5.0887 -3.604668 9.372532 
1 1 1    4   21   38 o   15.945   4.3328  -1.8979   2.0712   5.9691   4.0671  -4.6528   2.4067   23.417   7.6028   8.4721   4.1582 14.94531 8.665683 
1 1 1    4   21   39 o   68.898   4.8403   50.336   6.4508   55.711   10.755   47.315   8.0621   71.132   7.5597   66.664   6.0468 4.467690 9.680561 
1 1 1    4   21   40 o   26.663   4.9501   7.6307   3.3166   14.840   4.6250  -0.0011   4.7585   36.452   6.5851   16.874   7.3926 19.57874 9.900212 
1 1 1    4   21   41 o   20.316   5.1746   3.0083   3.0089   7.7665   4.4862  -0.8824   4.0566   25.756   7.9321   14.877   6.6472 10.87860 10.34910 
1 1 1    4   21   42 o   26.301   5.6233   8.0712   3.2527   10.726   4.9005   5.9807   4.3487   29.739   8.0447   22.863   7.8593 6.875929 11.24659 
1 1 1    4   21   43 o   16.508   4.9125   0.7686   2.9203  -2.1265   4.3336   3.1767   3.9524   14.272   6.5662   18.743   7.3086 -4.471704 9.824979 
1 1 1    4   21   44 o   57.305   3.9470   36.436   4.4540   42.145   6.2081   30.380   6.3939   62.519   4.9649   52.091   6.1373 10.42767 7.894085 
1 1 1    4   21   45 o   23.831   5.8537   7.1883   3.5254   4.8460   5.5929   8.7326   4.5413   21.407   8.5854   26.256   7.9596 -4.849197 11.70743 
1 1 1    4   21   46 o   39.044   4.9511   18.334   3.7340   21.306   5.2364   15.259   5.3259   43.285   6.0488   34.802   7.8399 8.482517 9.902154 
1 1 1    4   21   47 f   17.010   4.9276   1.5396   2.9418   5.2751   4.1421  -2.2628   4.1790   20.654   7.6123   13.367   6.2592 7.286606 9.855188 
1 1 1    4   21   48 o   20.806   5.1322   2.8029   3.1528   11.461   5.0506  -2.7251   4.0357   28.810   8.3076   12.802   6.0285 16.00765 10.26444 
1 1 1    4   21   49 o   30.175   8.2704   13.124   5.0745   35.112   15.619   10.530   5.3655   33.848   14.048   26.502   8.7327 7.345985 16.54086 
1 1 1    4   21   50 o   20.681   6.5514   5.0039   3.8585   6.3910   16.544   4.9241   3.9679   21.990   10.828   19.372   7.3781 2.618155 13.10287 
1 1 1    4   22    0 o   83.911   2.9707   71.006   7.0129   71.006   7.0129   71.006   7.0129   83.911   4.2011   83.911   4.2011 -0.000000 0.000000 
1 1 1    4   22    1 o  137.431   3.6919  187.512   9.5835  195.245   16.699  183.714   11.702  139.458   5.9871  135.404   4.3213 4.054886 7.383729 
1 1 1    4   22    2 o  221.488   4.1455  494.702   15.924  497.041   18.425  487.800   31.652  222.736   4.1361  220.241   7.1857 2.494995 8.291035 
1 1 1    4   22    3 o  130.357   3.4634  171.499   7.8626  172.678   9.1217  168.092   15.509  131.319   3.4731  129.394   5.9931 1.925766 6.926750 
1 1 1    4   22    4 o  115.640   3.2523  130.073   6.7873  125.147   7.9553  143.253   13.013  111.789   3.5581  119.490   5.4450 -7.700211 6.504530 
1 1 1    4   22    5 o  299.002   4.9482  896.539   29.590  896.539   29.590  ?   ?   299.002   4.9482  ?   ?       ?      ? 
1 1 1    4   22    6 f   54.692   4.3564   32.557   3.8809   34.713   4.4500   25.705   7.9314   58.868   3.7796   50.516   7.8504 8.351711 8.712841 
1 1 1    4   22    7 o  289.109   3.8402  840.273   21.705  845.599   27.942  832.172   34.463  290.379   4.8114  287.840   5.9866 2.538452 7.680384 
1 1 1    4   22    8 o  169.684   2.9818  290.679   9.8344  297.903   12.597  279.403   15.738  172.451   3.6522  166.916   4.7143 5.535339 5.963529 
1 1 1    4   22    9 o   45.460   3.1867   21.292   2.8176   24.516   3.7764   17.244   4.2316   49.466   3.8172   41.454   5.1039 8.011692 6.373476 
1 1 1    4   22   10 o  196.686   2.7415  387.631   10.784  386.113   15.152  389.188   15.350  196.298   3.8596  197.074   3.8944 -0.7764587 5.482954 
1 1 1    4   22   11 o  113.119   2.7571  129.239   6.0563  132.663   7.7490  123.865   9.7081  115.090   3.3665  111.149   4.3672 3.940735 5.514124 
1 1 1    4   22   12 f  153.143   2.6727  233.531   7.7771  239.612   13.342  230.402   9.5713  154.598   4.3151  151.687   3.1549 2.910965 5.345426 
1 1 1    4   22   13 o   90.891   2.3856   82.749   4.3347   79.726   6.1120   85.808   6.1486   89.219   3.4253   92.564   3.3213 -3.344902 4.771115 
1 1 1    4   22   14 o   94.132   2.4467   88.856   4.6009   91.922   6.4319   85.643   6.5840   95.802   3.3569   92.463   3.5604 3.338943 4.893352 
1 1 1    4   22   15 o  200.960   2.6277  405.017   10.461  401.987   15.898  407.330   13.892  200.268   3.9692  201.651   3.4446 -1.382980 5.255440 
1 1 1    4   22   16 o  249.504   2.9481  627.093   14.543  603.770   22.086  644.945   19.323  245.334   4.5012  253.674   3.8085 -8.339783 5.896225 
1 1 1    4   22   17 o   79.543   2.7935   62.826   4.3806   66.906   6.8842   60.049   5.6787   81.680   4.2142   77.407   3.6680 4.272125 5.586928 
1 1 1    4   22   18 o  144.198   2.7872  208.995   7.8825  205.786   12.379  211.184   10.223  143.227   4.3215  145.170   3.5210 -1.943024 5.574342 
1 1 1    4   22   19 o  159.859   2.9203  254.854   9.1822  264.259   14.470  248.513   11.881  162.274   4.4584  157.444   3.7731 4.830048 5.840654 
1 1 1    4   22   20 o  139.900   2.7709  195.727   7.6471  199.565   11.887  193.017   9.9884  141.035   4.2141  138.764   3.5991 2.271362 5.541852 
1 1 1    4   22   21 o  109.634   2.6263  120.265   5.6977  122.531   8.7527  118.598   7.5058  110.506   3.9603  108.762   3.4506 1.743599 5.252635 
1 1 1    4   22   22 o   82.093   2.6821   66.688   4.3661   75.025   6.7333   60.639   5.7353   86.450   3.8943   77.737   3.6889 8.713516 5.364120 
1 1 1    4   22   23 o   88.507   2.8832   78.620   5.0994   77.116   7.0442   80.276   7.3915   87.624   4.0196   89.390   4.1344 -1.766136 5.766316 
1 1 1    4   22   24 o  172.856   3.8004  297.594   12.562  314.529   21.388  288.674   15.522  176.354   6.0639  169.357   4.5826 6.996902 7.600763 
1 1 1    4   22   25 o   17.281   4.1885   2.7947   1.7404   3.2100   2.2301   2.1478   2.7835   17.889   5.6094   16.672   6.2217 1.216974 8.377009 
1 1 1    4   22   26 o  160.170   2.9062  259.310   9.0909  262.894   11.707  253.867   14.429  161.695   3.6200  158.644   4.5475 3.051331 5.812432 
1 1 1    4   22   27 o  164.326   3.7396  276.857   11.557  283.055   14.213  264.764   19.853  167.479   4.2432  161.173   6.1590 6.306610 7.479196 
1 1 1    4   22   28 o  109.569   3.4154  121.973   7.0335  122.582   8.6042  120.745   12.211  110.235   3.9026  108.904   5.6063 1.331314 6.830889 
1 1 1    4   22   29 o   18.449   3.8963   3.7240   1.8342   5.6719   2.1347  -1.7716   3.5856   23.234   4.7580   13.665   6.1714 9.568556 7.792580 
1 1 1    4   22   30 o   50.624   3.2369   24.879   2.9761   23.419   3.4906   28.766   5.6954   48.165   3.6236   53.083   5.3646 -4.918163 6.473726 
1 1 1    4   22   31 o   18.460   4.7139   2.3754   2.2883   5.0492   3.6445   0.6355   2.9400   22.246   7.1946   14.675   6.0927 7.571461 9.427792 
1 1 1    4   22   32 o   16.561   4.2253   2.4800   1.7813   3.2512   2.0760   0.3269   3.4689   17.737   5.3825   15.386   6.5146 2.351204 8.450571 
1 1 1    4   22   33 o   39.095   3.1134   15.083   2.3967   12.673   3.0870   18.741   3.8028   35.288   4.3740   42.902   4.4320 -7.613781 6.226887 
1 1 1    4   22   34 o   37.430   4.4700   14.710   3.2590   12.788   4.4344   16.967   4.8059   34.430   6.6781   40.429   5.9435 -5.999474 8.939945 
1 1 1    4   22   35 f  103.974   2.9946  110.030   6.2130  120.385   9.1137  101.040   8.4921  108.544   4.1982   99.403   4.2716 9.140259 5.989231 
1 1 1    4   22   36 o   47.743   3.7097   23.555   3.4897   24.395   5.4580   22.974   4.5385   48.317   5.6481   47.168   4.8110 1.148933 7.419372 
1 1 1    4   22   37 o   18.492   5.0313   1.5901   2.7143   5.5154   4.4314  -0.7667   3.4338   22.993   7.9308   13.991   6.1935 9.002062 10.06269 
1 1 1    4   22   38 o   31.821   4.6167   10.801   2.6753   11.705   4.9032   10.418   3.1923   32.042   7.7292   31.599   5.0512 0.4426937 9.233395 
1 1 1    4   22   39 o   29.060   5.5039   9.6015   3.2923   12.376   4.9620   7.4192   4.4005   32.697   7.7052   25.423   7.8614 7.273888 11.00777 
1 1 1    4   22   40 o   32.929   6.0214   12.223   3.0622   13.444   8.5563   12.044   3.2794   32.045   11.023   33.813   4.8493 -1.767803 12.04279 
1 1 1    4   22   41 o   37.333   5.1283   16.035   3.7298   12.233   5.1983   20.070   5.3547   31.889   8.1256   42.777   6.2588 -10.88858 10.25660 
1 1 1    4   22   42 o   21.653   5.6416   4.8140   3.3462   7.0550   4.6620   2.4328   4.8056   24.414   8.1401   18.893   7.8135 5.520849 11.28326 
1 1 1    4   22   43 o   19.560   5.6425   2.9003   3.4405   4.8426   5.4272   1.5953   4.4487   21.682   8.5373   17.437   7.3800 4.245560 11.28496 
1 1 1    4   22   44 o   19.680   5.7034   3.1851   3.5630   4.9954   5.4600   1.8425   4.7022   21.571   8.5410   17.790   7.5609 3.780935 11.40684 
1 1 1    4   22   45 o   22.999   5.6731   6.4572   3.2171   5.6277   4.4296   7.3833   4.6802   21.797   7.8877   24.201   8.1560 -2.403717 11.34618 
1 1 1    4   22   46 o   44.986   5.0037   24.488   4.2526   32.204   6.2237   17.731   5.8243   53.051   5.8658   36.921   8.1080 16.12991 10.00736 
1 1 1    4   22   47 o   27.173   5.6989   9.3631   3.6101   15.458   5.4699   4.6595   4.8053   34.173   8.1137   20.174   8.0048 13.99908 11.39773 
1 1 1    4   22   48 f   11.007   5.3113   0.0000   0.0000  ?   ?   -3.8907   3.5044  ?   ?    11.007   5.3113      ?      ? 
1 1 1    4   22   49 o   17.372   6.3090  -2.3416   3.0282   11.202   16.133  -2.8362   3.0830   23.954   11.519   10.791   5.1514 13.16349 12.61806 
1 1 1    4   23    0 o   53.791   5.2939   29.889   7.8727   29.889   7.8727   29.889   7.8727   53.791   7.4867   53.791   7.4867 -0.000000 0.000000 
1 1 1    4   23    1 o  219.771   5.0551  486.083   22.219  487.863   31.558  484.334   31.287  220.166   7.1670  219.375   7.1310 0.7905731 10.11026 
1 1 1    4   23    2 f  179.835   4.0113  324.756   13.641  324.817   16.760  324.638   23.479  179.980   4.6561  179.691   6.5332 0.2881470 8.022573 
1 1 1    4   23    3 o  104.387   2.9991  109.167   6.2589  107.475   8.7092  110.974   9.0009  103.553   4.2052  105.221   4.2772 -1.667908 5.998176 
1 1 1    4   23    4 o  290.858   3.8622  851.483   21.996  838.308   34.712  860.323   28.432  288.855   6.0085  292.862   4.8542 -4.007233 7.724348 
1 1 1    4   23    5 f  159.676   2.8629  255.318   9.0009  256.673   14.035  254.371   11.731  160.005   4.3858  159.346   3.6809 0.6589966 5.725799 
1 1 1    4   23    6 o   65.655   2.9071   43.063   3.7764   44.153   5.8119   42.266   4.9682   66.361   4.3790   64.948   3.8247 1.413139 5.814114 
1 1 1    4   23    7 o  212.332   3.1946  448.845   13.328  469.190   21.108  435.354   17.188  216.255   4.8803  208.408   4.1237 7.846542 6.389198 
1 1 1    4   23    8 o  218.520   4.2179  484.960   15.879  469.708   31.723  490.059   18.341  215.928   7.3458  221.112   4.1476 -5.183151 8.435789 
1 1 1    4   23    9 o  213.341   3.0246  451.687   12.225  470.524   21.174  442.268   14.972  216.563   4.8887  210.120   3.5628 6.443161 6.049219 
1 1 1    4   23   10 f  101.396   2.7816  103.465   5.5093  100.935   8.7342  105.137   7.1000  100.338   4.3524  102.453   3.4650 -2.115639 5.563250 
1 1 1    4   23   11 f   91.824   3.8982   87.679   5.9213   79.285   12.314   90.204   6.7534   88.753   6.9371   94.894   3.5584 -6.140961 7.796466 
1 1 1    4   23   12 o  132.960   2.6282  177.130   6.6295  177.096   11.338  177.147   8.1721  132.911   4.2652  133.010   3.0720 -0.9930420E-01 5.256373 
1 1 1    4   23   13 o  142.372   2.6926  203.406   7.2081  202.289   12.535  203.958   8.8107  142.028   4.4127  142.715   3.0868 -0.6870575 5.385179 
1 1 1    4   23   14 o  175.345   2.9869  309.779   10.244  301.020   16.162  315.661   13.244  173.211   4.6654  177.480   3.7310 -4.268860 5.973814 
1 1 1    4   23   15 o   67.665   2.9598   48.651   3.6724   38.438   6.2484   54.040   4.5391   61.873   5.0494   73.456   3.0897 -11.58355 5.919630 
1 1 1    4   23   16 f  105.993   2.5840  113.510   5.2232  109.501   8.7528  115.728   6.5091  104.491   4.1883  107.495   3.0276 -3.004440 5.168031 
1 1 1    4   23   17 o  230.275   3.3048  529.474   14.931  546.548   23.690  518.222   19.232  233.259   5.0781  227.290   4.2307 5.969040 6.609575 
1 1 1    4   23   18 o  157.932   2.8706  250.174   8.9085  250.139   13.964  250.198   11.569  157.879   4.4224  157.985   3.6613 -0.1059418 5.741271 
1 1 1    4   23   19 o   66.978   2.8219   44.779   3.7525   46.760   5.7103   43.274   4.9784   68.265   4.1825   65.691   3.7893 2.573982 5.643713 
1 1 1    4   23   20 o   75.879   2.7339   57.611   4.1081   58.944   6.2970   56.623   5.4205   76.624   4.1090   75.134   3.6072 1.490105 5.467727 
1 1 1    4   23   21 o  151.563   2.8353  231.853   8.4101  236.661   10.892  224.754   13.235  153.587   3.5459  149.538   4.4251 4.049316 5.670569 
1 1 1    4   23   22 o   72.513   2.6521   52.158   3.7683   49.819   4.8182   55.842   6.0473   70.469   3.4187   74.558   4.0554 -4.089531 5.304124 
1 1 1    4   23   23 o   34.408   3.7743   12.699   2.3892   14.434   3.0702   10.035   3.8044   37.893   4.0511   30.922   6.3695 6.971390 7.548695 
1 1 1    4   23   24 o   53.676   2.6236   28.771   2.8071   26.478   3.7901   31.558   4.1777   51.324   3.6923   56.028   3.7282 -4.703964 5.247171 
1 1 1    4   23   25 o   40.099   3.0715   16.289   2.4281   19.810   3.4841   12.964   3.3858   44.363   3.9267   35.835   4.7242 8.528175 6.143042 
1 1 1    4   23   26 o   52.701   2.7924   27.992   2.9257   28.032   4.3841   27.960   3.9284   52.712   4.1585   52.690   3.7278 0.2264786E-01 5.584806 
1 1 1    4   23   27 o   63.914   2.4693   41.178   3.1530   42.377   4.4020   39.916   4.5184   64.883   3.3923   62.946   3.5891 1.936607 4.938531 
1 1 1    4   23   28 o   85.606   2.3494   73.909   4.0168   77.138   5.6239   70.547   5.7390   87.537   3.2123   83.675   3.4293 3.862198 4.698834 
1 1 1    4   23   29 o   98.478   2.3426   97.635   4.6080   90.888   6.4079  104.860   6.6311   94.945   3.3745  102.012   3.2502 -7.067192 4.685211 
1 1 1    4   23   30 o  141.097   2.4677  200.962   6.9634  200.771   9.8106  201.155   9.8855  141.034   3.4781  141.160   3.5015 -0.1258698 4.935347 
1 1 1    4   23   31 o   33.624   3.9485   12.043   2.4362   10.987   4.0965   12.621   3.0302   32.001   6.6245   35.247   4.2985 -3.246128 7.896917 
1 1 1    4   23   32 o   93.602   2.6178   88.465   4.7715   87.630   6.0783   89.807   7.7024   93.158   3.2624   94.047   4.0950 -0.8889618 5.235645 
1 1 1    4   23   33 o   26.376   4.0251   6.9157   2.0229   5.0731   2.5263   10.208   3.3768   21.760   5.7267   30.993   5.6577 -9.232744 8.050156 
1 1 1    4   23   34 o   77.796   3.0745   61.500   4.3292   60.928   5.1233   62.929   8.0956   77.539   3.3037   78.052   5.1860 -0.5125885 6.148912 
1 1 1    4   23   35 o   49.556   5.1126   28.036   4.1255   23.650   8.0659   29.590   4.8010   45.450   9.1948   53.662   4.4734 -8.211441 10.22521 
1 1 1    4   23   36 o   47.169   4.1367   23.332   3.8995   22.172   5.4130   24.584   5.6225   45.936   5.8920   48.402   5.8081 -2.466621 8.273386 
1 1 1    4   23   37 o   28.550   5.3751   9.1709   3.1362   10.835   4.6246   7.7542   4.2674   30.892   7.5406   26.208   7.6621 4.684795 10.75027 
1 1 1    4   23   38 o   25.002   5.9917   7.3154   3.6824   9.0609   4.2491   2.0500   7.3800   28.110   7.4404   21.895   9.3939 6.215187 11.98347 
1 1 1    4   23   39 o   19.937   5.9242   1.4158   2.8417   6.4194   7.7716   0.6436   3.0531   25.359   10.141   14.514   6.1270 10.84512 11.84842 
1 1 1    4   23   40 o   21.955   5.1352   5.4543   2.7340   2.9861   4.4560   6.9444   3.4622   19.285   7.6906   24.625   6.8070 -5.339458 10.27041 
1 1 1    4   23   41 o   37.125   4.3314   15.800   2.8876   13.896   4.9601   16.776   3.5515   34.333   7.4335   39.917   4.4485 -5.584831 8.662897 
1 1 1    4   23   42 o   21.459   5.7945   4.6436   3.4828   6.3519   5.1789   3.2332   4.7058   23.422   8.5236   19.496   7.8519 3.926014 11.58892 
1 1 1    4   23   43 o   27.504   7.5794   7.0611   4.3042   5.3250   4.6010   19.227   12.180   21.644   8.0145   33.364   12.867 -11.72022 15.15875 
1 1 1    4   23   44 f   27.422   5.7386   8.9988   3.6051   14.731   5.5153   4.7228   4.7636   34.040   8.1888   20.804   8.0418 13.23581 11.47725 
1 1 1    4   23   45 o   31.940   5.2855   12.045   4.0232   23.541   6.0512   2.9378   5.3859   44.699   6.7689   19.182   8.1195 25.51683 10.57093 
1 1 1    4   23   46 o   20.598   5.8136   4.9065   3.5224   6.0945   5.6944   4.1702   4.4829   21.831   8.6976   19.366   7.7166 2.465113 11.62729 
1 1 1    4   23   47 o   19.263   5.7310   3.7503   3.5832   4.3999   6.3061   3.4406   4.3544   20.235   8.6827   18.291   7.4824 1.944429 11.46193 
1 1 1    4   23   48 o   19.999   6.7664   1.7816   4.0258   11.747   16.013   1.1093   4.1594   24.347   11.651   15.652   6.8840 8.695888 13.53288 
1 1 1    4   23   49 o   20.971   6.8182   5.0448   4.5087   12.104   16.597   4.4824   4.6849   23.036   11.219   18.906   7.7521 4.130178 13.63646 
1 1 1    4   24    0 o  219.640   3.6119  484.062   22.412  484.062   22.412  484.062   22.412  219.640   5.1081  219.640   5.1081 -0.000000 0.000000 
1 1 1    4   24    1 o   28.295   5.3849   8.6458   3.1382   6.0628   5.1388   10.182   3.9630   25.358   8.5462   31.231   6.5538 -5.872252 10.76984 
1 1 1    4   24    2 o  286.204   3.8053  818.964   21.377  839.970   33.828  805.000   27.582  289.143   5.8496  283.264   4.8686 5.879089 7.610600 
1 1 1    4   24    3 f  190.246   2.7626  362.693   10.512  362.820   14.853  362.566   14.878  190.280   3.9029  190.212   3.9110 0.6752014E-01 5.525234 
1 1 1    4   24    4 o   71.203   2.6379   50.795   3.7533   47.993   5.2710   53.677   5.3457   69.208   3.8080   73.198   3.6515 -3.989792 5.275871 
1 1 1    4   24    5 o  313.790   3.6466  988.226   22.885  977.478   32.341  999.004   32.387  312.076   5.1815  315.504   5.1326 -3.428284 7.293272 
1 1 1    4   24    6 o  342.727   4.3016  1181.52   28.882  1175.45   45.628  1185.57   37.308  341.817   6.6743  343.636   5.4285 -1.819000 8.603186 
1 1 1    4   24    7 o  122.745   2.7438  151.402   6.6159  148.626   10.331  153.332   8.6139  121.764   4.2422  123.726   3.4810 -1.961700 5.487615 
1 1 1    4   24    8 o   56.853   3.1150   32.161   3.5106   34.193   5.3967   30.670   4.6223   58.390   4.6212   55.315   4.1781 3.075310 6.229953 
1 1 1    4   24    9 o  298.287   3.6980  893.252   20.805  892.617   35.996  893.571   25.495  298.021   6.0391  298.553   4.2697 -0.5317993 7.396070 
1 1 1    4   24   10 o   45.016   3.8676   20.177   3.4456   21.511   5.3367   19.223   4.5120   46.271   5.7668   43.762   5.1552 2.509415 7.735126 
1 1 1    4   24   11 o   23.006   4.7868   4.6387   2.3570   8.2811   4.0078   2.7129   2.9142   28.127   7.1155   17.884   6.4051 10.24258 9.573666 
1 1 1    4   24   12 o   52.150   3.1214   27.019   3.1450   28.270   5.2191   26.306   3.9409   53.070   4.9172   51.231   3.8462 1.839088 6.242771 
1 1 1    4   24   13 o  168.268   2.7744  285.101   8.8315  279.914   15.121  287.787   10.880  167.033   4.5264  169.503   3.2094 -2.470718 5.548717 
1 1 1    4   24   14 o  134.653   2.6228  180.398   6.7380  186.132   11.474  177.379   8.3247  136.230   4.2111  133.076   3.1278 3.154297 5.245608 
1 1 1    4   24   15 o  125.409   2.4565  157.743   6.1554  161.952   8.5960  153.314   8.8184  127.135   3.3807  123.684   3.5649 3.450638 4.912994 
1 1 1    4   24   16 o  244.335   3.1154  599.076   15.224  595.557   21.521  602.602   21.539  243.615   4.4170  245.056   4.3948 -1.441132 6.230884 
1 1 1    4   24   17 o  180.585   2.7184  326.985   9.8161  318.598   13.818  335.528   13.947  178.243   3.8763  182.926   3.8121 -4.682922 5.436710 
1 1 1    4   24   18 o  229.727   3.0038  529.873   13.798  543.010   19.510  516.728   19.516  232.587   4.1942  226.867   4.3013 5.720535 6.007650 
1 1 1    4   24   19 o  123.198   2.4764  152.261   6.1010  153.653   8.5837  150.839   8.6731  123.771   3.4676  122.625   3.5364 1.145950 4.952816 
1 1 1    4   24   20 o  198.400   3.1265  397.830   12.147  406.830   15.758  384.655   19.067  201.291   3.9143  195.510   4.8762 5.781342 6.252956 
1 1 1    4   24   21 o  184.641   3.0612  346.068   11.057  360.172   14.393  325.760   17.272  189.389   3.7999  179.893   4.8005 9.495758 6.122461 
1 1 1    4   24   22 f   66.802   2.7152   45.044   3.6012   43.019   5.3573   46.714   4.8641   65.403   4.0956   68.201   3.5660 -2.798264 5.430497 
1 1 1    4   24   23 o  115.594   2.6017  133.486   5.9547  140.088   9.1791  128.689   7.8247  118.011   3.8891  113.177   3.4568 4.833382 5.203335 
1 1 1    4   24   24 o  108.664   2.6026  117.599   5.6024  127.106   8.6571  110.749   7.3488  112.374   3.8519  104.954   3.5010 7.420067 5.205191 
1 1 1    4   24   25 o   53.175   2.8515   28.319   3.0213   30.939   4.5146   26.194   4.0661   55.382   4.0759   50.968   3.9888 4.414051 5.702932 
1 1 1    4   24   26 o   32.111   3.1679   10.353   2.0235   9.7239   2.6970   11.164   3.0608   31.013   4.3482   33.209   4.6084 -2.195644 6.335891 
1 1 1    4   24   27 o  104.819   2.3441  110.657   4.9140  110.112   6.9314  111.207   6.9677  104.560   3.3146  105.078   3.3155 -0.5182800 4.688149 
1 1 1    4   24   28 o   36.135   3.0039   13.405   2.1389   14.701   2.8872   11.829   3.1844   38.145   3.7846   34.125   4.6658 4.019585 6.007732 
1 1 1    4   24   29 o   20.104   3.9838   4.2275   1.6634   3.8208   2.2554   4.7125   2.4632   19.120   5.5640   21.087   5.7031 -1.967402 7.967674 
1 1 1    4   24   30 o   50.443   3.3266   26.538   3.1537   24.025   5.3360   27.887   3.9096   48.389   5.5137   52.497   3.7236 -4.108227 6.653275 
1 1 1    4   24   31 o   62.479   2.4465   39.446   3.0550   39.047   4.2329   39.879   4.4135   62.160   3.4048   62.798   3.5141 -0.6379814 4.893000 
1 1 1    4   24   32 o   18.175   4.3112   3.2213   1.7904   3.1706   2.2168   3.3163   3.0364   17.627   5.6022   18.723   6.5545 -1.096155 8.622387 
1 1 1    4   24   33 o   62.743   2.4939   39.892   3.1258   37.362   4.3282   42.650   4.5191   60.656   3.5678   64.830   3.4854 -4.173367 4.987713 
1 1 1    4   24   34 o   29.617   3.6544   9.3233   2.0676   9.7675   2.7058   8.7000   3.2053   30.856   4.3845   28.378   5.8476 2.478682 7.308772 
1 1 1    4   24   35 f   47.964   3.6871   23.856   3.4193   24.070   5.6010   23.729   4.3172   47.905   5.8459   48.024   4.4948 -0.1186905 7.374128 
1 1 1    4   24   36 o   27.820   4.9310   8.8241   2.6096   7.9261   4.7311   9.2169   3.1286   26.452   8.1456   29.187   5.5595 -2.735352 9.862017 
1 1 1    4   24   37 o   16.218   5.2987  -2.0671   3.5392  -1.0470   4.0113  -5.6511   7.5188   14.803   6.6121   17.633   8.2818 -2.830853 10.59750 
1 1 1    4   24   38 o   29.046   5.1235   9.4096   2.9320   11.722   4.6651   7.8997   3.7695   31.836   7.4510   26.256   7.0346 5.580284 10.24710 
1 1 1    4   24   39 o   49.445   5.7492   27.679   4.5288   29.535   9.6729   27.158   5.1252   48.239   10.325   50.651   5.0593 -2.411785 11.49831 
1 1 1    4   24   40 o   17.823   5.2147   1.5852   2.6882   3.9867   5.3282   0.7652   3.1135   20.998   8.3970   14.649   6.1857 6.348920 10.42942 
1 1 1    4   24   41 f   19.279   8.0802   2.3901   5.2473   2.3901   5.2473  ?   ?    19.279   8.0802  ?   ?       ?      ? 
1 1 1    4   24   42 o   17.369   5.1989   1.6303   3.1242   1.3017   4.4519   1.9491   4.3854   17.094   7.3137   17.645   7.3907 -0.5512238 10.39775 
1 1 1    4   24   43 o   15.941   5.0027  -0.1680   3.1838   1.4257   4.8086  -1.4119   4.2484   17.487   7.5443   14.396   6.5720 3.091086 10.00540 
1 1 1    4   24   44 o   21.992   5.9075   5.7301   3.6213   4.5043   5.6774   6.5710   4.7021   20.989   8.5579   22.995   8.1459 -2.005579 11.81498 
1 1 1    4   24   45 o   31.285   6.2897   13.422   4.0894   16.595   6.3954   11.227   5.3187   34.167   9.1668   28.404   8.6147 5.762791 12.57947 
1 1 1    4   24   46 o   20.168   5.8300   4.3328   3.7071   5.6592   5.6153   3.3081   4.9354   21.499   8.6107   18.837   7.8620 2.661694 11.66002 
1 1 1    4   24   47 o   22.261   7.1298   5.6980   4.7310   12.963   16.793   5.0717   4.9307   24.489   11.770   20.032   8.0499 4.456907 14.25955 
1 1 1    4   24   48 o   21.427   7.0575   3.8673   4.4316   17.564   16.027   2.7334   4.6114   25.446   11.991   17.408   7.4457 8.038090 14.11501 
1 1 1    4   25    0 o   23.492   6.4077   7.5587   4.0187   7.5587   4.0187   7.5587   4.0187   23.492   9.0618   23.492   9.0618 -0.000000 0.000000 
1 1 1    4   25    1 o  228.738   3.3708  523.292   15.120  517.160   19.497  532.544   23.950  227.128   4.2920  230.348   5.1987 -3.219315 6.741515 
1 1 1    4   25    2 o   87.478   3.0106   77.370   5.0922   74.064   8.2494   79.405   6.4724   85.926   4.8003   89.030   3.6350 -3.103577 6.021297 
1 1 1    4   25    3 o  234.436   3.4146  552.197   15.670  547.156   24.791  555.552   20.223  233.466   5.3092  235.406   4.2953 -1.939896 6.829173 
1 1 1    4   25    4 o  228.955   3.4059  531.549   15.205  498.767   23.955  553.668   19.677  222.891   5.3737  235.020   4.1862 -12.12886 6.811823 
1 1 1    4   25    5 o   77.494   3.0071   60.235   4.5315   60.068   7.3146   60.339   5.7727   77.384   4.7262   77.604   3.7194 -0.2200775 6.014190 
1 1 1    4   25    6 o  235.500   3.0516  556.142   14.368  538.431   20.288  573.964   20.352  231.729   4.3776  239.271   4.2528 -7.542206 6.103254 
1 1 1    4   25    7 o  179.285   2.7134  322.138   9.7270  313.031   13.726  331.326   13.786  176.734   3.8832  181.835   3.7909 -5.100342 5.426787 
1 1 1    4   25    8 o  147.679   2.5991  218.530   7.6759  214.974   10.834  222.115   10.877  146.471   3.6983  148.887   3.6528 -2.416290 5.198120 
1 1 1    4   25    9 o   55.815   3.7100   32.252   3.8600   34.205   4.7581   28.491   6.6013   58.411   4.0730   53.219   6.2021 5.191864 7.419909 
1 1 1    4   25   10 o  156.480   2.7855  245.193   8.2366  246.283   14.216  244.642   10.105  156.679   4.5368  156.281   3.2331 0.3978577 5.570970 
1 1 1    4   25   11 o   31.430   4.1276   10.168   2.4847   11.029   3.7603   9.5010   3.3103   32.603   5.9908   30.257   5.6796 2.345865 8.255138 
1 1 1    4   25   12 o  184.781   2.7346  342.255   10.105  348.310   14.372  336.335   14.211  186.399   3.8553  183.163   3.8792 3.235123 5.469145 
1 1 1    4   25   13 o  120.115   2.3379  144.968   5.5569  141.568   8.4448  147.565   7.3796  118.851   3.5527  121.379   3.0399 -2.527191 4.675751 
1 1 1    4   25   14 o  147.649   2.4200  220.065   7.0604  206.876   10.664  230.358   9.4208  143.654   3.7118  151.644   3.1062 -7.989746 4.840044 
1 1 1    4   25   15 o   58.697   2.7071   34.075   3.1555   38.905   4.8181   30.447   4.1756   62.288   3.8676   55.105   3.7887 7.182468 5.414132 
1 1 1    4   25   16 o  130.774   2.3578  171.607   6.1107  169.953   9.2657  172.880   8.1291  130.195   3.5584  131.354   3.0944 -1.158203 4.715631 
1 1 1    4   25   17 o   99.476   2.4537   99.232   4.8806  102.243   6.9407   96.287   6.8644  100.971   3.4370   97.981   3.5029 2.990387 4.907482 
1 1 1    4   25   18 o  190.438   3.0772  367.581   11.474  381.072   14.942  348.194   17.911  194.838   3.8345  186.038   4.8139 8.799377 6.154404 
1 1 1    4   25   19 o   34.775   4.0422   12.807   2.6360   14.310   3.4296   10.637   4.1204   37.722   4.5460   31.829   6.6852 5.892523 8.084404 
1 1 1    4   25   20 o   99.374   2.9180   99.410   5.7886  106.076   8.1688   92.686   8.2040  102.744   3.9753   96.005   4.2727 6.739449 5.836013 
1 1 1    4   25   21 o  108.306   2.6497  117.221   5.6770  122.379   8.7762  113.511   7.4441  110.308   3.9781  106.305   3.5013 4.003220 5.299449 
1 1 1    4   25   22 o   71.584   2.6592   51.418   3.7971   53.067   5.6102   50.025   5.1580   72.629   3.8623   70.539   3.6562 2.089905 5.318351 
1 1 1    4   25   23 o  137.984   2.5100  191.628   6.9189  202.591   9.8018  180.742   9.7679  141.942   3.4527  134.027   3.6440 7.914474 5.019979 
1 1 1    4   25   24 o   73.315   2.4356   54.113   3.5699   54.888   5.0015   53.308   5.0971   73.858   3.3859   72.772   3.5021 1.085945 4.871262 
1 1 1    4   25   25 o   71.574   2.6214   51.506   3.7395   53.236   5.5607   50.077   5.0526   72.650   3.8271   70.499   3.5835 2.151138 5.242892 
1 1 1    4   25   26 o   87.253   2.5719   76.411   4.4604   80.222   6.7549   73.464   5.9394   89.139   3.7890   85.366   3.4788 3.773148 5.143743 
1 1 1    4   25   27 o   44.930   2.7257   20.596   2.4234   22.234   3.2883   18.649   3.5854   46.945   3.5023   42.914   4.1774 4.030933 5.451304 
1 1 1    4   25   28 o   45.920   2.7641   21.335   2.5339   21.276   3.4782   21.401   3.6990   45.869   3.7915   45.971   4.0232 -0.1023178 5.528226 
1 1 1    4   25   29 o   47.459   3.7759   23.000   3.5767   21.109   4.9159   25.127   5.2136   45.377   5.4168   49.542   5.2619 -4.164890 7.551744 
1 1 1    4   25   30 o   21.788   4.0994   5.0909   1.8101   5.3480   2.3815   4.7393   2.7854   22.394   5.3770   21.182   6.1894 1.212534 8.198865 
1 1 1    4   25   31 o  114.833   2.6800  134.304   6.0073  136.270   7.7331  131.312   9.5398  116.085   3.3308  113.582   4.1995 2.502686 5.360077 
1 1 1    4   25   32 o   51.082   2.6996   26.463   2.7476   23.408   3.7771   29.896   4.0040   47.933   3.9400   54.231   3.6916 -6.298256 5.399245 
1 1 1    4   25   33 o   86.638   2.3817   76.122   4.1249   73.766   5.7317   78.652   5.9410   85.251   3.3617   88.024   3.3747 -2.773109 4.763304 
1 1 1    4   25   34 o   74.932   2.6601   57.210   3.9238   56.898   5.1122   57.658   6.1215   74.813   3.4167   75.051   4.0782 -0.2382660 5.320254 
1 1 1    4   25   35 o   18.724   4.3422   3.3773   1.8417   2.5135   2.3112   4.8799   3.0483   16.227   5.7147   21.220   6.5392 -4.993036 8.684439 
1 1 1    4   25   36 o   9.3448   3.1290  -2.4031   1.5468  -2.0064   2.0380  -2.9422   2.3756   9.2247   4.3287   9.4649   4.5193 -0.2402697 6.257977 
1 1 1    4   25   37 o   17.888   5.2604   1.5164   3.1516   2.9104   4.3839   0.0253   4.5339   19.235   7.6414   16.541   7.2317 2.693747 10.52087 
1 1 1    4   25   38 o   30.104   5.6835   0.0000   0.0000  ?   ?    9.9833   3.2970  ?   ?    30.104   5.6835      ?      ? 
1 1 1    4   25   39 o   23.960   6.7349   5.8910   4.9858   8.2264   5.8195  -0.5537   9.6672   26.093   9.0798   21.827   9.9496 4.265802 13.46987 
1 1 1    4   25   40 o   18.232   5.7398   0.5122   3.9031   1.8301   4.4398  -3.9717   8.1896   17.825   7.4494   18.639   8.7342 -0.8139915 11.47952 
1 1 1    4   25   41 o   38.892   6.9359   18.168   5.2562   12.884   6.4028   29.089   9.2046   31.158   9.4523   46.627   10.153 -15.46960 13.87188 
1 1 1    4   25   42 o   40.067   6.5013   28.308   6.2403   35.279   7.0471   2.9841   13.431   55.710   6.3248   24.425   11.361 31.28564 13.00257 
1 1 1    4   25   43 o   19.774   5.6329   3.4680   3.5459   0.9791   5.1303   5.7443   4.9064   17.473   7.6655   22.075   8.2557 -4.601812 11.26571 
1 1 1    4   25   44 o   50.397   4.9348   30.151   4.9357   35.632   7.4110   25.782   6.6166   54.709   6.7731   46.084   7.1788 8.625126 9.869692 
1 1 1    4   25   45 f   35.772   6.5286   18.276   4.7287   20.032   6.6650   16.496   6.7101   38.069   8.9037   33.476   9.5507 4.592358 13.05729 
1 1 1    4   25   46 o   28.219   13.007   24.960   17.097   24.960   17.097  ?   ?    28.219   13.007  ?   ?       ?      ? 
1 1 1    4   25   47 o   18.637   6.4561  -0.2411   4.3472   4.8580   16.337  -0.6297   4.5097   22.565   11.015   14.708   6.7381 7.856802 12.91213 
1 1 1    4   26    0 o  106.063   2.5099  112.977   7.5110  112.977   7.5110  112.977   7.5110  106.063   3.5495  106.063   3.5495 -0.000000 0.000000 
1 1 1    4   26    1 o   60.549   3.5707   37.646   4.1421   40.113   5.2623   33.629   6.7157   63.253   4.1597   57.845   5.8049 5.408253 7.141490 
1 1 1    4   26    2 o  107.456   2.8712  115.665   6.0178  115.351   7.6969  116.159   9.6520  107.298   3.5867  107.615   4.4845 -0.3168640 5.742435 
1 1 1    4   26    3 o  137.923   2.5767  190.650   7.1062  193.055   9.9874  188.184   10.113  138.808   3.5976  137.038   3.6898 1.769196 5.153400 
1 1 1    4   26    4 o  244.082   3.1265  597.552   15.262  591.503   21.555  603.633   21.613  242.840   4.4380  245.323   4.4050 -2.482727 6.252996 
1 1 1    4   26    5 o  194.406   3.1260  377.844   11.915  385.336   18.894  372.897   15.354  195.944   4.8212  192.867   3.9804 3.077255 6.251996 
1 1 1    4   26    6 o   84.592   2.9840   71.386   4.9079   73.345   7.9825   70.194   6.2230   85.494   4.6685   83.690   3.7179 1.803947 5.968013 
1 1 1    4   26    7 o  195.601   3.1676  384.863   12.116  378.834   19.193  388.858   15.622  194.256   4.9401  196.946   3.9661 -2.690094 6.335122 
1 1 1    4   26    8 o   61.722   3.7540   38.077   4.6097   36.490   6.1594   40.098   6.9501   60.278   5.1092   63.167   5.5014 -2.888699 7.507921 
1 1 1    4   26    9 o  188.278   3.4261  355.749   12.897  351.052   17.961  360.748   18.530  187.002   4.8023  189.554   4.8877 -2.551773 6.852169 
1 1 1    4   26   10 o  112.803   2.7023  128.138   5.7366  125.864   9.9269  129.278   7.0290  111.999   4.4317  113.606   3.0936 -1.607262 5.404641 
1 1 1    4   26   11 f  142.119   2.3977  202.941   6.7556  198.038   10.187  206.791   9.0262  140.562   3.6235  143.676   3.1411 -3.114120 4.795477 
1 1 1    4   26   12 o  205.363   2.8346  422.987   11.641  429.149   16.470  416.835   16.457  206.862   3.9808  203.865   4.0364 2.997696 5.669150 
1 1 1    4   26   13 o  246.003   2.9464  609.916   14.323  588.253   21.803  626.364   18.998  242.075   4.5033  249.931   3.8007 -7.855988 5.892791 
1 1 1    4   26   14 o   94.696   2.4895   89.918   4.7143   90.788   6.6408   89.033   6.6937   95.161   3.4893   94.232   3.5517 0.9285660 4.978910 
1 1 1    4   26   15 o   36.347   3.5418   13.054   2.5512   15.273   3.9368   11.447   3.3498   38.961   5.0523   33.734   4.9651 5.227070 7.083598 
1 1 1    4   26   16 o  140.761   2.8031  195.760   7.7453  183.452   9.9107  215.072   12.414  135.209   3.6650  146.312   4.2424 -11.10310 5.606246 
1 1 1    4   26   17 o  123.017   3.7432  153.749   8.5742  148.941   15.078  156.047   10.424  121.409   6.2095  124.624   4.1820 -3.214836 7.486468 
1 1 1    4   26   18 o   65.596   3.0934   43.310   4.0535   44.270   5.6370   42.282   5.8330   66.360   4.2473   64.832   4.4986 1.528191 6.186816 
1 1 1    4   26   19 o  155.352   2.8532  242.532   8.7127  243.501   13.655  241.867   11.316  155.535   4.3896  155.169   3.6462 0.3653717 5.706455 
1 1 1    4   26   20 o   41.061   3.2773   17.081   2.6756   15.109   3.8099   19.000   3.7582   38.690   4.9237   43.432   4.3266 -4.742496 6.554528 
1 1 1    4   26   21 o  111.217   2.4801  124.338   5.5165  124.952   7.8241  123.731   7.7792  111.490   3.5089  110.944   3.5059 0.5459366 4.960209 
1 1 1    4   26   22 o  168.790   2.6721  286.958   9.0192  290.372   12.711  283.495   12.799  169.812   3.7427  167.767   3.8146 2.045517 5.344114 
1 1 1    4   26   23 o   17.729   4.2314   2.9227   1.7048   2.7471   2.0859   3.2761   2.9583   16.713   5.4449   18.744   6.4785 -2.031061 8.462732 
1 1 1    4   26   24 o   30.757   4.9287   10.216   2.8329   9.5455   4.9264   10.547   3.4627   29.804   8.0675   31.709   5.6642 -1.905195 9.857395 
1 1 1    4   26   25 o   57.395   2.9087   34.221   3.2191   37.480   4.1688   29.408   5.0664   60.974   3.4186   53.817   4.7071 7.156948 5.817491 
1 1 1    4   26   26 o   17.797   4.2996   2.9945   1.8920   3.9639   2.4865   1.6612   2.9160   19.556   5.8820   16.038   6.2727 3.518127 8.599125 
1 1 1    4   26   27 o   97.533   2.3929   95.969   4.6670   94.178   6.5298   97.839   6.6729   96.604   3.3797   98.462   3.3886 -1.857361 4.785858 
1 1 1    4   26   28 o  107.277   2.9556  116.731   6.3282  115.520   8.6561  118.121   9.2749  106.726   4.0553  107.827   4.3008 -1.101143 5.911190 
1 1 1    4   26   29 o   50.804   3.1898   24.949   3.1119   31.175   5.3911   21.839   3.8108   55.235   4.8802   46.374   4.1088 8.860279 6.379513 
1 1 1    4   26   30 o   31.570   3.9177   9.1053   2.2585   7.0486   2.6566   14.467   4.2895   25.726   5.3416   37.414   5.7324 -11.68818 7.835394 
1 1 1    4   26   31 o   48.101   2.6709   23.434   2.5629   22.120   3.4768   24.998   3.7929   46.641   3.7271   49.560   3.8265 -2.919132 5.341708 
1 1 1    4   26   32 o   63.670   2.7342   41.134   3.4133   40.318   4.3942   42.376   5.4200   62.992   3.4879   64.347   4.2115 -1.355202 5.468308 
1 1 1    4   26   33 o   35.530   3.3423   13.007   2.3654   12.838   3.1965   13.211   3.5169   35.321   4.5248   35.738   4.9204 -0.4169579 6.684610 
1 1 1    4   26   34 o   19.567   3.9899   4.1509   1.7001   5.2825   2.3263   2.8536   2.4909   22.047   5.3275   17.087   5.9409 4.959869 7.979728 
1 1 1    4   26   35 o   18.990   4.1725   3.5482   1.8182   1.9782   2.4104   5.6209   2.7696   15.386   5.7801   22.594   6.0191 -7.207681 8.345020 
1 1 1    4   26   36 o   43.123   4.0121   20.043   3.3021   20.600   4.1448   19.076   5.4632   44.390   4.6687   41.857   6.5261 2.533230 8.024137 
1 1 1    4   26   37 o   31.420   5.7078   0.0000   0.0000  ?   ?    10.865   3.4544  ?   ?    31.420   5.7078      ?      ? 
1 1 1    4   26   38 o   19.766   5.6413   3.0856   3.4294   2.7410   4.6175   3.5096   5.1214   19.095   7.7415   20.437   8.2076 -1.342724 11.28258 
1 1 1    4   26   39 o   27.850   6.1614   9.6530   3.9320   7.0301   5.7726   11.923   5.3704   24.586   8.9938   31.113   8.4239 -6.526752 12.32281 
1 1 1    4   26   40 o   26.723   5.9505   6.5138   4.2096  -0.5849   5.4404   17.105   6.6454   16.983   7.6395   36.462   9.1255 -19.47955 11.90106 
1 1 1    4   26   41 o   42.003   5.0397   20.565   4.0038   21.674   6.5317   19.897   5.0676   41.864   8.0898   42.141   6.0126 -0.2767715 10.07946 
1 1 1    4   26   42 o   40.680   6.3189   21.652   5.0095   23.500   7.0528   19.770   7.1167   42.989   8.5056   38.370   9.3470 4.618820 12.63772 
1 1 1    4   26   43 o   36.322   6.2416   17.804   4.4700   17.118   6.8429   18.315   5.9035   34.807   9.5469   37.837   8.0428 -3.030254 12.48322 
1 1 1    4   26   44 o   21.586   6.2390   5.6213   4.3330   7.5565   6.1273   3.6854   6.1284   23.329   9.0992   19.844   8.5385 3.485298 12.47807 
1 1 1    4   26   45 o   21.148   7.1459   1.6131   4.9864   14.688   16.648   0.3246   5.2263   25.906   12.212   16.391   7.4241 9.514732 14.29177 
1 1 1    4   26   46 o   27.152   7.2501   12.988   5.1481   11.666   16.760   13.126   5.4096   24.278   11.691   30.026   8.5782 -5.748129 14.50014 
1 1 1    4   26   47 o   16.100   5.8199  -5.0912   4.4393  -4.2332   16.813  -5.1555   4.6027   20.063   10.028   12.137   5.9104 7.925496 11.63982 
1 1 1    4   27    0 o  169.292   2.7109  287.383   12.966  287.383   12.966  287.383   12.966  169.292   3.8338  169.292   3.8338 -0.000000 0.000000 
1 1 1    4   27    1 o   93.127   2.5601   86.985   4.7579   79.936   6.6942   94.182   6.7637   89.304   3.7480   96.950   3.4883 -7.646347 5.120103 
1 1 1    4   27    2 o   80.834   3.1321   64.989   4.9513   62.972   6.3230   68.186   7.9611   79.251   3.9892   82.416   4.8298 -3.165199 6.264277 
1 1 1    4   27    3 o  159.626   2.6394  255.383   8.4239  263.851   11.971  247.076   11.856  162.251   3.6890  157.000   3.7759 5.250977 5.278846 
1 1 1    4   27    4 o   81.953   2.7419   67.477   4.4846   63.669   6.4227   71.100   6.2645   79.684   4.0301   84.223   3.7190 -4.538788 5.483866 
1 1 1    4   27    5 o  137.577   2.5773  189.698   7.0912  190.170   10.086  189.237   9.9714  137.745   3.6613  137.409   3.6284 0.3355865 5.154608 
1 1 1    4   27    6 o  164.586   2.6750  271.842   8.7942  257.423   12.479  286.070   12.395  160.234   3.8939  168.939   3.6686 -8.705231 5.349913 
1 1 1    4   27    7 o  142.094   2.6112  202.396   7.4201  205.919   10.511  198.897   10.476  143.329   3.6668  140.859   3.7187 2.469666 5.222460 
1 1 1    4   27    8 o   89.168   3.4453   79.748   6.0979   67.131   8.4208   93.658   8.8420   81.740   5.1510   96.596   4.5768 -14.85674 6.890534 
1 1 1    4   27    9 o  126.695   3.6997  164.137   8.1010  155.665   16.019  167.048   9.3902  124.297   6.4439  129.092   3.6370 -4.794495 7.399435 
1 1 1    4   27   10 o   34.028   5.3066   10.694   3.3155   16.874   6.1449   8.1562   3.9379   40.166   7.9316   27.889   7.0519 12.27739 10.61313 
1 1 1    4   27   11 o  163.639   2.9825  268.423   9.5439  270.246   15.206  267.238   12.259  164.036   4.6349  163.242   3.7550 0.7940521 5.965056 
1 1 1    4   27   12 o  161.828   2.8578  264.826   8.6611  257.148   15.082  268.604   10.580  159.957   4.7144  163.698   3.2314 -3.741547 5.715526 
1 1 1    4   27   13 o   78.168   2.4320   60.228   3.7682   69.970   5.8139   53.171   4.9482   83.522   3.4804   72.814   3.3979 10.70828 4.864046 
1 1 1    4   27   14 o   39.640   4.0127   15.867   3.1586   15.657   4.7413   16.034   4.2352   39.383   6.0195   39.896   5.3077 -0.5135117 8.025367 
1 1 1    4   27   15 f   25.191   4.6882   6.3662   2.4460   9.2124   3.7239   4.2063   3.2439   29.613   6.4662   20.769   6.7901 8.843691 9.376455 
1 1 1    4   27   16 o   43.128   3.6140   18.984   3.0610   22.944   4.3117   14.959   4.3464   47.758   4.5141   38.498   5.6449 9.259811 7.227911 
1 1 1    4   27   17 o   36.824   4.1527   13.685   3.0522   13.262   4.1627   14.177   4.4887   36.218   5.7467   37.429   5.9963 -1.211014 8.305430 
1 1 1    4   27   18 o  217.574   2.9261  476.463   12.732  472.282   18.015  480.636   17.998  216.614   4.1582  218.535   4.1179 -1.921188 5.852145 
1 1 1    4   27   19 o  138.564   2.5178  192.937   6.9734  202.431   9.9537  183.786   9.7724  141.921   3.5068  135.207   3.6139 6.714478 5.035636 
1 1 1    4   27   20 o   89.723   2.4883   81.021   4.4622   83.596   6.2709   78.380   6.3509   91.180   3.4387   88.267   3.5976 2.913605 4.976689 
1 1 1    4   27   21 o   31.727   3.5315   10.364   2.1636   8.4479   3.0031   12.432   3.1199   28.379   5.4868   35.074   4.4476 -6.694481 7.063022 
1 1 1    4   27   22 o  140.131   2.5015  197.798   7.0105  196.932   9.9388  198.656   9.8900  139.821   3.5541  140.441   3.5211 -0.6201630 5.002977 
1 1 1    4   27   23 o   84.847   2.4300   72.622   4.1166   67.981   5.8341   77.224   5.8094   82.123   3.5521   87.572   3.3169 -5.449509 4.859958 
1 1 1    4   27   24 o   12.719   3.7837   0.0642   1.6567  -0.7458   2.2501   1.0230   2.4483   11.281   5.0013   14.156   5.6791 -2.874853 7.567401 
1 1 1    4   27   25 o   74.497   2.5853   56.138   3.8419   60.718   5.4304   51.548   5.4362   77.574   3.5001   71.419   3.8058 6.155296 5.170602 
1 1 1    4   27   26 o   97.442   2.6308   95.118   5.0789  102.520   7.8410   89.768   6.6664  100.623   3.8962   94.260   3.5362 6.362747 5.261660 
1 1 1    4   27   27 o   60.453   2.5674   37.000   3.1003   37.868   4.3114   36.070   4.4612   61.208   3.5219   59.697   3.7366 1.511318 5.134773 
1 1 1    4   27   28 o   85.991   2.7931   75.525   4.6359   72.993   7.5533   77.055   5.8720   84.658   4.4611   87.324   3.3622 -2.666046 5.586219 
1 1 1    4   27   29 o   49.613   2.6443   24.970   2.6233   24.820   3.6690   25.128   3.7523   49.467   3.7085   49.760   3.7704 -0.2937317 5.288600 
1 1 1    4   27   30 o   37.281   3.2450   14.325   2.3710   14.633   3.0833   13.880   3.7091   37.873   4.0706   36.689   5.0548 1.183865 6.490064 
1 1 1    4   27   31 o   23.406   4.0021   5.9952   1.8365   6.3911   2.3902   5.4248   2.8692   24.446   5.0600   22.366   6.2020 2.079287 8.004235 
1 1 1    4   27   32 o   44.890   4.2389   18.824   3.3536   16.505   3.8255   26.521   6.9706   39.983   4.7839   49.797   6.9991 -9.813950 8.477771 
1 1 1    4   27   33 o   23.570   4.0349   5.8924   1.8840   4.5600   2.4747   7.7290   2.9056   20.485   5.7860   26.654   5.6254 -6.168503 8.069869 
1 1 1    4   27   34 o   39.985   3.1844   16.600   2.5385   17.519   3.5257   15.611   3.6578   41.204   4.2784   38.766   4.7177 2.437477 6.368826 
1 1 1    4   27   35 f   25.951   4.5148   7.5390   2.3278   6.9547   3.1998   8.1959   3.3928   24.876   6.3967   27.027   6.3730 -2.150801 9.029537 
1 1 1    4   27   36 o   89.894   3.1447   83.446   5.5601   79.171   7.1644   89.919   8.8167   87.323   4.1023   92.466   4.7675 -5.143440 6.289488 
1 1 1    4   27   37 o   34.498   5.0581   13.531   3.1422   13.468   3.7312   13.684   5.8273   35.531   5.2506   33.466   8.6469 2.065113 10.11624 
1 1 1    4   27   38 o   20.960   5.9646   3.6946   3.9153   5.5341   5.4384   1.7153   5.6412   22.737   8.6440   19.184   8.2212 3.553324 11.92925 
1 1 1    4   27   39 o   46.582   4.9571   24.867   4.5918   23.790   6.7384   25.801   6.2740   45.267   7.4429   47.897   6.5494 -2.629772 9.914217 
1 1 1    4   27   40 o   20.490   4.8366   5.0100   2.6961  -1.4958   5.3514   7.2231   3.1211   16.112   7.3640   24.867   6.2723 -8.755011 9.673167 
1 1 1    4   27   41 o   61.349   3.7305   41.005   4.2132   42.065   7.5888   40.532   5.0655   60.831   6.2377   61.868   4.0938 -1.037792 7.461097 
1 1 1    4   27   42 o   23.002   5.6868   6.7087   3.5893   1.6345   6.0563   9.4561   4.4563   18.802   8.2867   27.201   7.7905 -8.399193 11.37367 
1 1 1    4   27   43 o   18.836   6.3555  -0.4863   5.0540  -1.9328   13.410  -0.2468   5.4564   21.219   10.267   16.453   7.4932 4.766266 12.71100 
1 1 1    4   27   44 o   26.442   8.4780   12.675   9.2839   15.872   16.744   11.257   11.156   27.092   12.633   25.792   11.310 1.299171 16.95593 
1 1 1    4   27   45 o   17.740   6.3515  -3.8386   4.3692   7.4695   16.205  -4.7252   4.5372   23.110   11.206   12.371   5.9834 10.73953 12.70298 
1 1 1    4   27   46 o   20.600   6.9474   2.3988   4.4307   16.740   16.184   1.2368   4.6067   25.105   11.918   16.095   7.1429 9.009819 13.89481 
1 1 1    4   28    0 o  204.951   2.8880  421.177   16.727  421.177   16.727  421.177   16.727  204.951   4.0843  204.951   4.0843 -0.000000 0.000000 
1 1 1    4   28    1 o   81.964   2.6503   67.363   4.3424   70.125   6.1594   64.633   6.1229   83.639   3.6821   80.290   3.8130 3.349373 5.300683 
1 1 1    4   28    2 o   32.579   4.9582   11.065   3.2156   14.336   4.5412   7.7757   4.5539   37.741   6.0163   27.418   7.8828 10.32253 9.916352 
1 1 1    4   28    3 o  177.005   3.0363  312.616   10.567  305.205   13.664  323.642   16.667  174.459   3.9160  179.550   4.6413 -5.091278 6.072642 
1 1 1    4   28    4 o   90.939   2.6454   82.941   4.8081   79.277   6.7908   86.623   6.8085   88.919   3.8185   92.958   3.6621 -4.038315 5.290773 
1 1 1    4   28    5 o   66.189   2.9159   43.916   3.8515   48.048   5.5325   40.030   5.3649   69.214   3.9967   63.164   4.2468 6.050098 5.831706 
1 1 1    4   28    6 o   69.013   2.9284   47.713   4.0381   50.749   5.8272   44.908   5.6009   71.125   4.0965   66.902   4.1859 4.223068 5.856857 
1 1 1    4   28    7 o   60.463   3.6991   36.269   4.3793   34.501   5.5876   39.085   7.0514   58.605   4.7671   62.320   5.6575 -3.714794 7.398122 
1 1 1    4   28    8 o  125.764   2.8326  158.074   7.0101  162.194   11.004  155.260   9.0941  127.101   4.3290  124.426   3.6544 2.675446 5.665242 
1 1 1    4   28    9 o  169.742   2.6872  289.170   9.1162  275.921   12.858  302.561   12.927  165.820   3.8771  173.664   3.7218 -7.844254 5.374338 
1 1 1    4   28   10 o  164.110   2.6482  270.239   8.6916  266.875   12.235  273.666   12.349  163.078   3.7513  165.142   3.7390 -2.063705 5.296444 
1 1 1    4   28   11 o   47.650   5.5269   23.093   4.0358   24.111   9.2244   22.852   4.4882   47.632   10.001   47.667   4.7079 -0.3434372E-01 11.05387 
1 1 1    4   28   12 o  166.520   3.7982  278.271   10.996  281.760   21.905  277.096   12.715  166.901   6.5621  166.138   3.8266 0.7636108 7.596302 
1 1 1    4   28   13 o   44.713   5.6718   22.236   3.9229   18.245   8.5667   23.294   4.4128   41.303   10.376   48.124   4.5848 -6.820946 11.34354 
1 1 1    4   28   14 f   56.555   4.4321   31.569   4.0440   33.727   9.0645   31.033   4.5187   57.540   7.8767   55.569   4.0658 1.971230 8.864161 
1 1 1    4   28   15 o   22.342   5.1801   3.7341   2.5480   8.0450   4.7995   2.0423   3.0067   27.787   8.1263   16.898   6.4263 10.88937 10.36025 
1 1 1    4   28   16 o  131.205   2.8516  171.867   7.2712  178.811   11.871  167.698   9.1986  133.221   4.4555  129.189   3.5602 4.032104 5.703163 
1 1 1    4   28   17 o   24.098   4.4091   6.0179   2.2144   8.4568   3.2084   3.7990   3.0602   28.373   5.8537   19.824   6.5950 8.549622 8.818167 
1 1 1    4   28   18 o  127.209   2.7665  163.802   6.9392  168.490   9.1576  157.479   10.634  129.438   3.5374  124.979   4.2544 4.458229 5.532918 
1 1 1    4   28   19 o  106.329   2.4524  113.751   5.2147  116.137   7.4086  111.409   7.3412  107.438   3.4478  105.220   3.4885 2.217545 4.904839 
1 1 1    4   28   20 o   38.618   3.3849   15.064   2.5930   12.579   3.5626   17.863   3.7812   35.213   5.0587   42.024   4.4989 -6.811607 6.769844 
1 1 1    4   28   21 o  124.524   2.4965  156.179   6.2129  164.600   8.8734  148.080   8.7018  127.831   3.4707  121.217   3.5893 6.614693 4.992929 
1 1 1    4   28   22 o   75.262   2.4874   57.190   3.7395   59.741   5.2496   54.561   5.3281   76.988   3.4093   73.537   3.6227 3.450684 4.974713 
1 1 1    4   28   23 o   52.661   2.6900   28.051   2.8293   29.640   3.9933   26.450   4.0092   54.177   3.6854   51.145   3.9195 3.031513 5.380002 
1 1 1    4   28   24 o   46.650   2.7956   22.028   2.6046   22.142   3.5951   21.902   3.7788   46.793   3.8415   46.508   4.0625 0.2851830 5.591149 
1 1 1    4   28   25 o  100.503   2.4163  102.251   4.8449  108.177   6.7661   96.017   6.9406  103.541   3.2674   97.466   3.5605 6.074921 4.832509 
1 1 1    4   28   26 o  113.213   2.4325  129.507   5.5062  133.670   7.8207  125.414   7.7537  115.031   3.3994  111.395   3.4803 3.636032 4.864980 
1 1 1    4   28   27 o   22.108   5.6263   4.3057   2.6065   4.4478   6.3810   4.2772   2.8556   23.910   9.2939   20.307   6.3437 3.603035 11.25253 
1 1 1    4   28   28 o   74.537   2.4547   56.242   3.6566   53.283   5.1028   59.365   5.2423   72.510   3.5187   76.564   3.4235 -4.053589 4.909309 
1 1 1    4   28   29 o   63.181   3.1867   40.908   3.6761   40.904   4.3874   40.918   6.7342   63.492   3.4551   62.869   5.3557 0.6230469 6.373491 
1 1 1    4   28   30 o   90.009   2.6870   82.213   4.7658   80.382   6.1996   84.858   7.4514   88.926   3.4858   91.091   4.0901 -2.164810 5.373976 
1 1 1    4   28   31 o   50.234   2.6056   25.732   2.6167   26.420   3.6857   25.032   3.7154   50.928   3.6185   49.539   3.7500 1.389336 5.211185 
1 1 1    4   28   32 o  100.308   2.4157  102.461   4.8434   98.102   6.7286  107.149   6.9776   98.088   3.4299  102.527   3.4028 -4.438446 4.831450 
1 1 1    4   28   33 o   56.177   2.9175   32.191   3.2363   40.048   4.8144   25.713   4.3713   62.477   3.8529   49.877   4.3821 12.60021 5.835051 
1 1 1    4   28   34 f   36.486   4.4693   14.075   2.9921   13.104   3.6172   16.179   5.3249   35.254   5.1302   37.719   7.3198 -2.465611 8.938571 
1 1 1    4   28   35 o   44.347   4.0344   20.700   3.2346   20.137   3.8187   22.130   6.0854   43.942   4.3452   44.752   6.7989 -0.8103828 8.068804 
1 1 1    4   28   36 o   26.301   5.5130   9.2835   3.3642   11.379   3.7362   0.3025   7.7347   31.942   6.0677   20.660   9.2062 11.28210 11.02592 
1 1 1    4   28   37 o   20.994   5.3221   3.5999   2.4860   2.3349   2.8224   7.9780   5.2506   16.305   6.2189   25.683   8.6386 -9.377377 10.64428 
1 1 1    4   28   38 o   41.112   3.3716   17.991   2.7695   16.931   3.8705   19.104   3.9644   39.823   4.8597   42.402   4.6748 -2.578983 6.743184 
1 1 1    4   28   39 o   17.100   5.0376  -0.4452   2.4224   6.5576   5.4701  -2.1535   2.7018   23.449   8.7275   10.751   5.0339 12.69816 10.07521 
1 1 1    4   28   40 o   30.714   7.4211   11.579   3.6343   17.034   16.709   11.309   3.7234   30.204   13.493   31.224   6.1823 -1.020042 14.84218 
1 1 1    4   28   41 o   23.948   5.8180   6.4354   3.1602   10.329   5.7913   4.7844   3.7711   27.552   9.0725   20.344   7.2861 7.208359 11.63608 
1 1 1    4   28   42 o   25.914   7.5940   8.3041   4.4740   17.256   16.369   7.5814   4.6511   27.989   12.828   23.839   8.1305 4.149673 15.18801 
1 1 1    4   28   43 o   18.954   6.4760  -1.3754   3.5722   9.8306   12.914  -2.3038   3.7172   25.332   11.535   12.575   5.8911 12.75726 12.95196 
1 1 1    4   28   44 o   20.844   7.0231   2.4929   4.7651   14.790   16.481   1.3712   4.9777   25.008   11.932   16.680   7.4111 8.327503 14.04624 
1 1 1    4   28   45 o   39.648   7.6502   22.107   5.7553   15.185   6.6628   42.452   11.423   30.556   9.7124   48.739   11.823 -18.18283 15.30042 
1 1 1    4   29    0 o  230.700   3.0555  533.881   19.922  533.881   19.922  533.881   19.922  230.700   4.3211  230.700   4.3211 -0.000000 0.000000 
1 1 1    4   29    1 o   70.003   2.9538   49.211   4.1121   42.528   5.7233   56.342   5.9119   65.074   4.3976   74.932   3.9449 -9.858162 5.907671 
1 1 1    4   29    2 o   44.495   3.6973   19.982   3.2789   18.318   4.6783   21.588   4.5969   42.655   5.4839   46.335   4.9605 -3.679810 7.394539 
1 1 1    4   29    3 o  103.655   2.8750  106.427   5.8577  100.619   7.5273  115.346   9.3272  100.146   3.7582  107.165   4.3518 -7.019615 5.749968 
1 1 1    4   29    4 o   55.874   3.5500   31.317   3.9267   30.797   5.1763   32.022   6.0265   55.351   4.6759   56.397   5.3429 -1.045399 7.100055 
1 1 1    4   29    5 o   62.472   3.0722   39.219   3.8349   38.951   5.5335   39.466   5.3197   62.260   4.4439   62.684   4.2433 -0.4237480 6.144389 
1 1 1    4   29    6 o  129.757   2.9550  171.340   7.4497  179.442   9.6001  159.077   11.811  133.738   3.5892  125.775   4.6954 7.962692 5.910070 
1 1 1    4   29    7 o   56.127   4.8219   31.676   5.2735   32.785   8.5368   30.992   6.7060   56.845   7.5089   55.409   6.0514 1.436275 9.643764 
1 1 1    4   29    8 o  113.164   3.4140  123.601   6.8843  140.483   13.562  117.741   7.9904  118.013   5.7459  108.314   3.6885 9.698799 6.827916 
1 1 1    4   29    9 o   81.170   3.0531   66.694   4.8155   64.129   7.7110   68.334   6.1655   79.830   4.8296   82.509   3.7363 -2.678993 6.106139 
1 1 1    4   29   10 o  139.625   3.1243  196.023   8.7242  195.244   12.382  196.790   12.294  139.346   4.4431  139.905   4.3936 -0.5589752 6.248580 
1 1 1    4   29   11 o  108.241   3.0040  117.825   6.5009  115.117   9.2318  120.490   9.1561  106.998   4.3140  109.484   4.1814 -2.486748 6.007950 
1 1 1    4   29   12 o   60.557   3.1602   36.878   3.7842   36.705   4.9859   37.114   5.8117   60.418   4.1262   60.696   4.7876 -0.2783585 6.320344 
1 1 1    4   29   13 o  159.064   2.6514  254.297   8.4347  253.941   11.941  254.651   11.916  158.952   3.7562  159.176   3.7430 -0.2246094 5.302711 
1 1 1    4   29   14 o   64.282   2.7110   41.556   3.4832   41.587   5.0180   41.528   4.8387   64.298   3.9021   64.266   3.7646 0.3215027E-01 5.422086 
1 1 1    4   29   15 o  118.057   2.8835  140.726   6.5899  138.735   10.725  141.934   8.3526  117.280   4.5723  118.833   3.5144 -1.552917 5.766939 
1 1 1    4   29   16 f   69.397   3.1745   49.158   4.2604   46.317   6.8624   50.940   5.4345   67.659   5.0713   71.135   3.8199 -3.476341 6.348993 
1 1 1    4   29   17 o   79.608   2.9069   63.248   4.5443   67.416   7.2362   60.534   5.8394   81.695   4.4288   77.521   3.7663 4.174324 5.813703 
1 1 1    4   29   18 o   19.181   5.1751   2.4891   2.4990   3.6591   4.8517   2.0666   2.9155   21.658   8.1847   16.705   6.3354 4.952726 10.35023 
1 1 1    4   29   19 o   20.565   5.4236   3.4758   3.0025   0.8407   5.3193   4.7080   3.6373   19.340   8.1220   21.789   7.1901 -2.448664 10.84728 
1 1 1    4   29   20 f   76.328   3.2185   59.304   4.8737   56.813   7.2799   61.326   6.5610   74.796   4.8665   77.859   4.2133 -3.063156 6.437004 
1 1 1    4   29   21 f  117.273   2.4826  138.832   5.8106  150.350   8.2723  127.616   8.1637  122.113   3.3872  112.434   3.6304 9.679062 4.965171 
1 1 1    4   29   22 o   90.880   2.4815   83.436   4.5048   86.284   6.2912   80.439   6.4534   92.498   3.4007   89.262   3.6149 3.236351 4.963065 
1 1 1    4   29   23 o  114.733   2.4698  133.013   5.6634  138.353   7.9966  127.638   8.0220  117.070   3.4153  112.397   3.5686 4.672913 4.939569 
1 1 1    4   29   24 o   55.334   3.1503   30.082   3.3781   35.406   5.6758   27.162   4.2037   58.917   4.8168   51.751   4.0615 7.166546 6.300565 
1 1 1    4   29   25 o   44.793   3.7047   19.964   3.1112   22.294   5.5760   18.911   3.7490   46.466   6.0001   43.120   4.3471 3.345852 7.409400 
1 1 1    4   29   26 o  106.004   2.9401  116.878   5.9810  124.995   7.6318  103.956   9.6292  111.164   3.4327  100.844   4.7743 10.32024 5.880237 
1 1 1    4   29   27 o   49.470   4.3762   23.279   3.6484   30.006   7.9883   21.505   4.1011   53.087   7.5237   45.853   4.4721 7.234573 8.752443 
1 1 1    4   29   28 o   65.342   3.3428   41.939   4.0209   39.141   4.7582   48.929   7.5204   61.999   3.8373   68.684   5.4746 -6.685440 6.685521 
1 1 1    4   29   29 o   23.663   4.2965   6.0650   1.9871   6.0215   2.4779   6.1434   3.3262   23.629   5.3647   23.697   6.7126 -0.6831551E-01 8.593032 
1 1 1    4   29   30 o   20.771   4.1568   4.6561   1.8043   4.4735   2.5256   4.8465   2.5785   20.385   5.8736   21.158   5.8836 -0.7729931 8.313549 
1 1 1    4   29   31 o   44.205   4.0467   20.475   3.2970   20.247   3.9587   20.991   5.9568   44.257   4.4724   44.154   6.7455 0.1027641 8.093448 
1 1 1    4   29   32 o   19.546   4.9057   1.6624   2.0244   0.3278   2.2235   8.1298   4.8946   12.410   5.2332   26.681   8.2992 -14.27168 9.811324 
1 1 1    4   29   33 o   29.957   5.0346   9.7871   2.6830   9.3006   3.1060   11.218   5.3259   29.182   5.5225   30.731   8.4196 -1.548876 10.06914 
1 1 1    4   29   34 o   84.816   3.0131   76.024   4.8157   78.560   5.9633   71.268   8.1652   87.486   3.4081   82.145   4.9700 5.341545 6.026297 
1 1 1    4   29   35 o   36.182   5.0826   13.726   3.3544   11.182   4.0157   19.599   6.1014   31.362   6.6090   41.003   7.7234 -9.640640 10.16510 
1 1 1    4   29   36 o   19.301   4.7277   3.8503   2.3093   2.1809   3.2834   5.4843   3.2484   16.704   6.6204   21.897   6.7510 -5.192881 9.455439 
1 1 1    4   29   37 o   52.736   3.0317   29.268   3.1971   28.742   4.5270   29.791   4.5159   52.235   4.3333   53.236   4.2413 -1.001198 6.063492 
1 1 1    4   29   38 o   24.965   4.4183   7.2657   2.2946   4.5706   3.2117   10.076   3.2794   20.068   6.7563   29.861   5.6954 -9.793037 8.836613 
1 1 1    4   29   39 o   26.149   7.4321   4.8325   2.9830   21.161   13.384   3.9790   3.0600   33.410   13.327   18.888   6.5830 14.52248 14.86421 
1 1 1    4   29   40 o   20.508   6.7977   2.1313   2.9094   2.4722   17.329   2.1215   2.9513   25.158   12.058   15.858   6.2793 9.299471 13.59540 
1 1 1    4   29   41 o   21.042   6.8309   3.0940   3.1335   6.9751   16.943   2.9565   3.1885   25.006   11.971   17.077   6.5838 7.928999 13.66180 
1 1 1    4   29   42 f   21.265   7.0557   2.2351   3.0966   14.951   16.491   1.7703   3.1527   27.120   12.604   15.410   6.3458 11.70937 14.11145 
1 1 1    4   29   43 o   25.416   6.3202   10.400   3.9184   3.3297   13.480   11.052   4.0953   21.720   10.465   29.111   7.0898 -7.391211 12.64041 
1 1 1    4   29   44 o   20.307   5.7530   5.3165   3.5338   2.9217   6.9186   6.1618   4.1105   19.200   8.6271   21.415   7.6132 -2.214771 11.50595 
1 1 1    4   30    0 o   26.026   6.6204   9.0352   4.4490   9.0352   4.4490   9.0352   4.4490   26.026   9.3627   26.026   9.3627 -0.000000 0.000000 
1 1 1    4   30    1 o   19.379   5.1119   2.7715   2.6963   3.9846   3.8561   1.6111   3.7716   21.056   7.3850   17.701   7.0702 3.354795 10.22377 
1 1 1    4   30    2 o  121.748   2.9663  148.202   7.0474  152.191   11.347  145.697   8.9918  123.015   4.6121  120.480   3.7316 2.534966 5.932666 
1 1 1    4   30    3 o   43.937   4.1869   18.855   3.6181   23.484   5.7747   15.864   4.6423   48.227   5.9869   39.646   5.8547 8.581142 8.373780 
1 1 1    4   30    4 o   41.167   4.6915   17.284   3.7722   19.366   5.5666   15.516   5.1295   43.765   6.3596   38.568   6.8991 5.197006 9.383080 
1 1 1    4   30    5 o   78.254   3.4822   61.599   5.4466   63.086   7.8719   60.233   7.5439   79.154   4.9725   77.354   4.8762 1.800140 6.964410 
1 1 1    4   30    6 o   74.393   3.4513   55.396   5.1133   52.392   6.8594   59.152   7.6711   72.150   4.7536   76.636   5.0049 -4.486618 6.902558 
1 1 1    4   30    7 o   45.495   4.6114   19.328   3.6196   24.283   7.6472   17.898   4.1091   48.833   7.8299   42.157   4.8736 6.676495 9.222715 
1 1 1    4   30    8 o   63.396   3.1552   40.093   3.9315   38.638   5.0676   42.291   6.2308   61.996   4.0870   64.796   4.8081 -2.799393 6.310397 
1 1 1    4   30    9 o   32.669   5.2488   11.265   3.3274   11.111   4.3870   11.474   5.1057   32.455   6.9597   32.884   7.8589 -0.4293060 10.49758 
1 1 1    4   30   10 o  102.985   3.3574  103.944   6.2697  100.065   7.3751  114.054   11.906   99.783   3.6956  106.187   5.6063 -6.403381 6.714701 
1 1 1    4   30   11 o  135.313   3.1299  184.425   8.4639  185.964   12.233  183.011   11.723  135.837   4.5029  134.789   4.3486 1.047623 6.259871 
1 1 1    4   30   12 o   34.300   4.3332   12.034   2.8941   10.284   3.9143   14.145   4.2982   31.240   6.4819   37.360   5.7525 -6.119789 8.666382 
1 1 1    4   30   13 o   42.106   4.1215   17.562   3.2328   16.850   3.8810   19.177   5.8425   40.848   4.7506   43.365   6.7365 -2.516975 8.243088 
1 1 1    4   30   14 f   36.030   3.5662   13.151   2.5678   12.771   3.6683   13.516   3.5955   35.509   5.1653   36.552   4.9184 -1.042873 7.132423 
1 1 1    4   30   15 o   73.537   2.6421   54.463   3.8854   53.644   5.4423   55.315   5.5488   72.974   3.7289   74.100   3.7441 -1.125633 5.284247 
1 1 1    4   30   16 o   59.615   3.0239   35.951   3.5580   36.181   4.6779   35.636   5.4802   59.892   3.9053   59.338   4.6177 0.5540619 6.047710 
1 1 1    4   30   17 o  185.400   2.7829  346.912   10.319  347.377   14.534  346.439   14.652  185.533   3.9168  185.266   3.9543 0.2666626 5.565793 
1 1 1    4   30   18 o   70.450   2.6239   50.077   3.6881   54.808   5.2763   45.557   5.1573   73.726   3.5783   67.175   3.8387 6.551208 5.247890 
1 1 1    4   30   19 o  155.418   2.9490  244.198   8.9711  246.321   14.253  242.805   11.545  155.783   4.5747  155.054   3.7228 0.7285614 5.898068 
1 1 1    4   30   20 o   67.958   3.0839   45.578   4.0423   51.463   6.8332   42.409   5.0137   71.144   4.8023   64.771   3.8704 6.373352 6.167826 
1 1 1    4   30   21 o   49.818   4.0170   25.197   3.9272   26.713   6.2564   24.211   5.0449   50.939   6.1411   48.697   5.1799 2.242409 8.033948 
1 1 1    4   30   22 o   81.760   2.8797   66.651   4.5347   71.974   7.6280   63.742   5.6395   84.105   4.5348   79.414   3.5507 4.691681 5.759489 
1 1 1    4   30   23 o   63.570   3.1124   39.499   3.8047   46.915   6.5299   35.687   4.6814   67.807   4.8151   59.334   3.9450 8.472645 6.224756 
1 1 1    4   30   24 o  159.604   2.9500  258.767   9.1822  259.376   14.713  258.379   11.752  159.474   4.6129  159.735   3.6786 -0.2611237 5.900050 
1 1 1    4   30   25 f   82.695   2.9921   69.965   4.7517   68.479   7.8584   70.821   5.9660   81.783   4.8044   83.608   3.5678 -1.824455 5.984290 
1 1 1    4   30   26 o   19.349   5.2397   3.0000   2.8676  -0.4230   5.3383   4.3883   3.3998   17.926   7.8421   20.772   6.9513 -2.846266 10.47946 
1 1 1    4   30   27 o   17.375   6.1275   2.8423   2.6579   2.8423   2.6579  ?   ?    17.375   6.1275  ?   ?       ?      ? 
1 1 1    4   30   28 o   46.252   3.7197   22.475   3.1917   22.930   3.8815   21.524   5.6085   47.326   4.1008   45.179   6.2070 2.147209 7.439304 
1 1 1    4   30   29 o   25.038   5.1930   7.2340   2.6887   8.0588   3.1352   4.9415   5.2270   27.199   5.9280   22.877   8.5280 4.322483 10.38594 
1 1 1    4   30   30 o   20.433   4.5671   4.6853   2.4496   6.9628   2.8227  -2.2612   4.9298   25.237   5.7231   15.629   7.1190 9.608180 9.134210 
1 1 1    4   30   31 o   22.959   5.2812   5.3866   2.4540   5.0889   2.7811   6.4336   5.2154   21.511   6.1523   24.406   8.5857 -2.894520 10.56245 
1 1 1    4   30   32 o   21.390   5.3136   4.4065   2.4971   3.9308   2.8552   5.9539   5.1497   19.231   6.3703   23.549   8.5064 -4.317415 10.62728 
1 1 1    4   30   33 o   58.320   3.4200   34.518   3.7359   32.229   4.4907   39.661   6.7327   55.749   4.0276   60.891   5.5284 -5.142002 6.839947 
1 1 1    4   30   34 o   14.475   4.0314   1.4759   1.7287   0.9608   2.4660   1.9736   2.4240   13.722   5.6250   15.229   5.7764 -1.506993 8.062709 
1 1 1    4   30   35 o   17.163   4.4203   2.8738   1.9978   1.9527   3.0069   3.6018   2.6732   16.001   6.3374   18.324   6.1639 -2.323242 8.840615 
1 1 1    4   30   36 o   46.123   3.3228   22.572   3.0573   22.085   4.1599   23.143   4.5084   45.667   4.5546   46.580   4.8394 -0.9133415 6.645598 
1 1 1    4   30   37 o   15.900   4.3844   2.1334   2.0189   2.5469   2.8510   1.7175   2.8595   16.509   6.2638   15.292   6.1364 1.216372 8.768715 
1 1 1    4   30   38 o   23.020   4.7868   6.2884   2.3386   6.9402   3.5220   5.7744   3.1276   23.967   6.9460   22.073   6.5884 1.894611 9.573624 
1 1 1    4   30   39 o   22.903   5.1072   6.5420   2.7466   8.1936   3.5511   4.0831   4.3329   26.075   6.7562   19.730   7.6607 6.344765 10.21433 
1 1 1    4   30   40 o   26.220   6.2581   10.153   3.6452  -0.0000   13.743   10.922   3.7806   22.343   10.716   30.098   6.4665 -7.755205 12.51611 
1 1 1    4   30   41 o   39.120   7.9279   20.430   4.1220   38.676   17.607   19.371   4.2398   36.571   15.017   41.669   5.0875 -5.098721 15.85577 
1 1 1    4   30   42 o   15.706   4.9727   0.8115   2.7566   1.4510   5.8370   0.6279   3.1274   17.588   7.9123   13.824   6.0254 3.763577 9.945340 
1 1 1    4   30   43 o   22.231   5.7256   6.9384   3.2406   5.5818   6.4144   7.4033   3.7551   20.914   8.8572   23.549   7.2580 -2.634859 11.45115 
1 1 1    4   30   44 o   26.924   5.6743   11.572   4.1700   2.4526   6.6074   17.609   5.3758   18.213   8.2817   35.634   7.7589 -17.42092 11.34850 
1 1 1    4   31    0 o   27.309   7.9562   10.617   6.0573   10.617   6.0573   10.617   6.0573   27.309   11.252   27.309   11.252 -0.000000 0.000000 
1 1 1    4   31    1 o   82.538   3.5408   68.588   5.8287   76.011   8.4166   61.746   8.0799   86.844   4.8458   78.231   5.1641 8.613663 7.081657 
1 1 1    4   31    2 o   74.647   3.5604   56.328   5.2937   62.367   7.5054   50.349   7.4677   78.671   4.7702   70.624   5.2870 8.046867 7.120831 
1 1 1    4   31    3 o  216.897   3.6703  474.881   15.919  482.240   22.469  467.464   22.558  218.604   5.1392  215.190   5.2415 3.414307 7.340610 
1 1 1    4   31    4 o   48.755   3.7781   22.538   3.5365   19.101   4.3229   29.492   6.1494   43.515   4.9672   53.996   5.6943 -10.48169 7.556293 
1 1 1    4   31    5 o   64.409   4.0472   41.735   5.2136   41.735   5.2136  ?   ?    64.409   4.0472  ?   ?       ?      ? 
1 1 1    4   31    6 o  130.304   3.7609  173.717   9.3494  179.037   11.699  164.315   15.553  133.319   4.3876  127.288   6.1095 6.031052 7.521760 
1 1 1    4   31    7 o   77.667   3.5511   62.988   4.9749   66.054   5.9624   55.963   9.0257   81.060   3.6778   74.275   6.0759 6.784645 7.102271 
1 1 1    4   31    8 o   34.527   4.8829   12.342   3.1803   12.247   3.9606   12.514   5.3359   34.769   5.6956   34.285   7.9329 0.4845772 9.765829 
1 1 1    4   31    9 o   46.485   3.7387   21.921   3.4608   22.611   4.7272   21.124   5.0806   47.304   4.9966   45.666   5.5628 1.638374 7.477394 
1 1 1    4   31   10 o   43.323   3.5036   18.971   3.0313   20.377   4.3320   17.621   4.2432   44.908   4.8232   41.737   5.0832 3.171055 7.007277 
1 1 1    4   31   11 o  115.247   2.5165  133.646   5.7997  131.931   8.2204  135.346   8.1837  114.505   3.5895  115.989   3.5278 -1.484657 5.032904 
1 1 1    4   31   12 o   32.952   4.2090   11.239   2.7152   10.681   3.8394   11.798   3.8403   31.838   6.2524   34.066   5.6365 -2.228437 8.417994 
1 1 1    4   31   13 o  154.219   2.4691  239.390   7.5523  239.870   11.445  239.020   10.051  154.289   3.7090  154.149   3.2602 0.1408539 4.938187 
1 1 1    4   31   14 o   35.529   3.7694   12.828   2.6761   13.582   3.8213   12.102   3.7488   36.565   5.2253   34.494   5.4341 2.070927 7.538785 
1 1 1    4   31   15 o   97.332   2.7791   95.714   5.3280   96.135   6.9664   95.121   8.2702   97.670   3.5663   96.993   4.2633 0.6766739 5.558237 
1 1 1    4   31   16 o   42.879   3.6266   18.515   3.0791   15.185   4.1499   22.593   4.5929   38.598   5.3758   47.161   4.8694 -8.562851 7.253273 
1 1 1    4   31   17 o   77.749   2.8530   60.769   4.4040   58.133   5.8341   64.262   6.7146   75.842   3.8462   79.656   4.2148 -3.813812 5.705961 
1 1 1    4   31   18 o   71.620   2.8718   52.108   4.0665   53.333   5.3977   50.501   6.1841   72.667   3.7140   70.574   4.3813 2.092819 5.743654 
1 1 1    4   31   19 o   88.379   2.7879   79.346   4.8620   80.989   6.4145   77.127   7.4538   89.551   3.5815   87.208   4.2736 2.342964 5.575858 
1 1 1    4   31   20 o  117.328   2.7625  140.457   6.3730  145.633   8.3779  133.350   9.8182  120.063   3.4889  114.593   4.2839 5.470047 5.524913 
1 1 1    4   31   21 o   37.882   4.6085   16.026   3.1101   17.719   3.8180   12.688   5.3619   41.716   4.5762   34.049   8.0006 7.666695 9.216914 
1 1 1    4   31   22 o   58.445   3.5297   36.714   3.7755   40.098   4.6392   30.078   6.4973   62.933   3.6858   53.957   6.0208 8.976440 7.059425 
1 1 1    4   31   23 o   54.569   5.6772   36.002   5.1883   43.096   6.3927   22.309   8.8808   64.880   4.9265   44.258   10.230 20.62197 11.35447 
1 1 1    4   31   24 o   40.971   5.7382   18.387   4.4723   18.585   5.6678   18.059   7.2801   42.044   6.7403   39.898   9.2886 2.145847 11.47648 
1 1 1    4   31   25 o   37.014   6.4294   15.436   4.5178   15.151   5.5060   16.024   7.9035   37.011   7.6940   37.018   10.303 -0.6874084E-02 12.85873 
1 1 1    4   31   26 o   52.946   4.9405   28.447   4.9525   34.442   8.8149   25.682   5.9867   56.417   7.8122   49.474   6.0503 6.943356 9.881099 
1 1 1    4   31   27 o   66.414   5.3934   47.777   7.1282   42.209   9.9820   53.571   10.183   62.191   8.0253   70.637   7.2076 -8.446171 10.78678 
1 1 1    4   31   28 o   64.043   5.0028   47.231   5.7416   35.898   9.8495   53.064   7.0665   56.613   8.6990   71.472   4.9435 -14.85973 10.00557 
1 1 1    4   31   29 o   34.343   4.5966   12.584   2.8578   13.534   5.1843   12.169   3.4253   34.521   7.7062   34.164   5.0129 0.3561821 9.193181 
1 1 1    4   31   30 o   72.763   2.5625   54.295   3.7274   55.474   5.2347   53.082   5.3088   73.597   3.5563   71.928   3.6903 1.669586 5.125013 
1 1 1    4   31   31 o   52.730   2.9267   28.935   3.0725   31.527   4.3041   26.241   4.3875   55.255   3.8948   50.205   4.3695 5.049637 5.853388 
1 1 1    4   31   32 o   26.591   4.2204   7.9048   2.1901   7.7806   3.1308   8.0238   3.0649   26.348   6.0634   26.834   5.8722 -0.4861031 8.440798 
1 1 1    4   31   33 o   13.172   4.3457  -2.4396   2.2048  -3.0922   2.4824  -0.0007   4.7988   9.5794   4.5849   16.764   7.3837 -7.184808 8.691386 
1 1 1    4   31   34 o   35.251   3.8797   13.762   2.6174   11.768   3.8662   15.450   3.5565   32.282   6.2097   38.220   4.6526 -5.938122 7.759341 
1 1 1    4   31   35 o   26.021   5.6464   9.1383   3.1771   1.7163   8.4645   10.355   3.4277   21.710   9.6537   30.331   5.8596 -8.621422 11.29282 
1 1 1    4   31   36 o   20.937   4.3320   4.8028   2.1582   7.9782   3.0709   1.7041   3.0336   26.348   5.9654   15.526   6.2831 10.82194 8.663926 
1 1 1    4   31   37 o   47.586   3.3874   24.421   3.2200   26.138   4.6488   22.837   4.4642   49.243   4.7202   45.929   4.8599 3.313683 6.774877 
1 1 1    4   31   38 o   39.195   4.5744   18.449   3.3394   22.148   4.4734   13.793   5.0189   45.106   4.9587   33.285   7.6885 11.82150 9.148850 
1 1 1    4   31   39 o   31.930   4.1981   11.646   2.5503   10.235   3.2947   13.756   4.0280   29.660   5.7596   34.199   6.1093 -4.538836 8.396236 
1 1 1    4   31   40 o   27.926   4.5888   10.472   2.6303   13.089   3.2841   5.7890   4.3928   34.461   4.7649   21.392   7.8436 13.06938 9.177505 
1 1 1    4   31   41 f   18.726   5.2940   4.0168   2.8923   1.5577   6.1673   4.7101   3.2747   17.984   8.1094   19.468   6.8077 -1.484043 10.58809 
1 1 1    4   31   42 o   22.893   5.6533   7.3383   3.1703   7.0092   5.0446   7.5532   4.0756   22.279   8.3634   23.507   7.6087 -1.228231 11.30665 
1 1 1    4   31   43 o   23.802   5.5966   7.9586   3.1094   10.398   4.8314   6.2338   4.0626   26.433   8.2502   21.170   7.5645 5.262798 11.19315 
1 1 1    4   32    0 o   44.453   3.9917   20.827   4.8879   20.827   4.8879   20.827   4.8879   44.453   5.6450   44.453   5.6450 -0.000000 0.000000 
1 1 1    4   32    1 o   54.461   3.8600   30.315   4.1612   26.138   6.0023   34.180   5.7740   50.756   5.9129   58.165   4.9634 -7.409107 7.719954 
1 1 1    4   32    2 o   97.332   2.8272   96.100   5.4411  101.105   7.2889   89.801   8.1773  100.272   3.6345   94.391   4.3316 5.881660 5.654466 
1 1 1    4   32    3 o   65.316   3.9465   42.946   5.1553   42.946   5.1553  ?   ?    65.316   3.9465  ?   ?       ?      ? 
1 1 1    4   32    4 o  191.692   4.0296  370.074   15.449  370.074   15.449  ?   ?   191.692   4.0296  ?   ?       ?      ? 
1 1 1    4   32    5 o   50.277   5.5267   25.628   5.5573   25.628   5.5573  ?   ?    50.277   5.5267  ?   ?       ?      ? 
1 1 1    4   32    6 o  123.063   4.1430  165.776   8.2776  175.875   9.4733  133.171   17.021  132.218   3.5825  113.908   7.4715 18.30973 8.285949 
1 1 1    4   32    7 f   54.348   3.5329   29.237   3.6668   27.766   4.5051   32.125   6.3115   52.454   4.2944   56.242   5.6110 -3.787849 7.065757 
1 1 1    4   32    8 o   35.370   4.7325   12.457   3.2259   10.206   4.0912   16.155   5.2448   30.993   6.7863   39.747   6.5978 -8.753817 9.464943 
1 1 1    4   32    9 o   90.804   3.0267   82.821   5.3528   81.320   6.8063   85.255   8.6665   89.828   3.7885   91.779   4.7214 -1.951187 6.053468 
1 1 1    4   32   10 o   97.712   2.9581   96.259   5.6127   95.746   7.1235   97.097   9.1146   97.483   3.6537   97.941   4.6531 -0.4576035 5.916179 
1 1 1    4   32   11 o   88.349   2.9845   78.944   5.0485   79.136   6.2960   78.597   8.4494   88.632   3.5517   88.065   4.7973 0.5672760 5.968952 
1 1 1    4   32   12 o   99.157   2.9227   99.011   5.5743   98.142   6.9727  100.550   9.2790   98.693   3.5325   99.621   4.6572 -0.9273071 5.845319 
1 1 1    4   32   13 o   34.627   5.0891   14.100   3.2322   16.661   3.9273   8.7239   5.6901   40.510   4.8474   28.745   8.9497 11.76435 10.17812 
1 1 1    4   32   14 o  132.256   2.6388  176.822   6.9715  182.184   9.7253  171.155   9.9987  134.359   3.6192  130.153   3.8411 4.205612 5.277543 
1 1 1    4   32   15 o   34.458   5.1589   14.868   3.5127   20.165   4.3642   5.1235   5.9196   44.520   4.9014   24.397   9.0792 20.12296 10.31773 
1 1 1    4   32   16 o   54.100   3.4365   27.753   3.5652   23.055   4.3501   37.367   6.2225   47.654   4.5643   60.546   5.1387 -12.89254 6.873014 
1 1 1    4   32   17 o   58.459   3.4876   34.372   3.9214   33.210   4.8785   36.494   6.5919   57.220   4.2630   59.698   5.5210 -2.478409 6.975279 
1 1 1    4   32   18 o   95.723   3.0386   92.293   5.6143   90.186   7.0344   95.990   9.3183   94.414   3.7253   97.033   4.8016 -2.619255 6.077296 
1 1 1    4   32   19 o   84.819   4.1870   81.519   5.6702   87.790   6.4924   61.358   11.641   93.207   3.4828   76.431   7.6153 16.77634 8.373911 
1 1 1    4   32   20 o   16.788   4.9723   0.8480   2.7630   2.3944   3.1777  -3.9427   5.5933   17.505   6.6214   16.071   7.4197 1.433403 9.944600 
1 1 1    4   32   21 o   28.060   6.5474   7.5198   4.2356   4.9081   5.3347   11.974   6.9671   23.368   8.6344   32.752   9.8449 -9.383944 13.09486 
1 1 1    4   32   22 o   31.422   5.7728   10.887   3.1398   11.166   3.4637   9.6001   7.4361   32.927   5.2597   29.917   10.278 3.010565 11.54552 
1 1 1    4   32   23 o   66.667   3.8283   45.236   5.1044   45.236   5.1044  ?   ?    66.667   3.8283  ?   ?       ?      ? 
1 1 1    4   32   24 o   39.656   5.4559   12.967   3.8799   29.818   8.0225   7.8225   4.4327   52.691   7.6128   26.621   7.8175 26.06943 10.91185 
1 1 1    4   32   25 o   37.266   3.8654   14.476   2.8801   14.344   4.1110   14.603   4.0362   37.078   5.5437   37.454   5.3882 -0.3759117 7.730770 
1 1 1    4   32   26 o   50.650   3.5206   26.823   3.5194   28.532   4.7172   24.677   5.2855   52.654   4.4794   48.645   5.4327 4.008617 7.041270 
1 1 1    4   32   27 o   46.553   2.9373   22.371   2.7243   24.241   3.8190   20.433   3.8872   48.610   3.9282   44.496   4.3681 4.114380 5.874631 
1 1 1    4   32   28 o   43.182   5.2600   18.767   3.6343   24.374   8.1507   17.376   4.0603   45.543   9.2702   40.821   4.9732 4.722061 10.51993 
1 1 1    4   32   29 o   64.511   3.4704   43.069   4.2592   45.472   7.3076   41.832   5.2416   65.418   5.5853   63.604   4.1205 1.814049 6.940746 
1 1 1    4   32   30 o   69.782   4.2268   53.171   4.6627   51.177   10.287   53.687   5.2310   67.331   7.6389   72.233   3.6209 -4.902290 8.453614 
1 1 1    4   32   31 o   21.045   5.4786   4.6865   2.7834  -0.0000   7.1467   5.5244   3.0220   19.931   8.8663   22.159   6.4380 -2.228247 10.95717 
1 1 1    4   32   32 o   23.845   6.5057   6.1253   4.4248   4.3869   7.0949   7.2319   5.6605   22.812   9.4678   24.877   8.9250 -2.064083 13.01131 
1 1 1    4   32   33 o   30.643   5.9522   10.706   3.1484   12.865   7.4707   10.240   3.4718   31.090   10.304   30.196   5.9609 0.8939209 11.90430 
1 1 1    4   32   34 o   53.694   3.1779   30.233   3.3960   34.072   5.1040   27.183   4.5491   56.720   4.4993   50.668   4.4891 6.051506 6.355811 
1 1 1    4   32   35 o   20.065   4.5097   4.3667   2.2007   1.9148   3.0912   6.8865   3.1337   15.887   6.3781   24.243   6.3771 -8.355993 9.019331 
1 1 1    4   32   36 o   27.881   4.2006   8.9418   2.3226   11.155   3.3040   6.7793   3.2657   31.935   5.1730   23.828   6.6198 8.106569 8.401255 
1 1 1    4   32   37 f   21.750   4.4548   5.6375   2.4262   9.0097   3.1811   0.9476   3.7514   27.916   5.8819   15.584   6.6922 12.33195 8.909647 
1 1 1    4   32   38 o   10.550   3.5072  -1.9437   1.8098  -1.6207   2.2206  -2.5827   3.1231   9.8526   4.5969   11.247   5.2982 -1.394137 7.014412 
1 1 1    4   32   39 o   20.159   5.0340   3.6967   2.3917   1.8358   2.8072   8.6250   4.5684   15.014   6.0571   25.304   8.0422 -10.28958 10.06803 
1 1 1    4   32   40 o   30.697   4.9295   11.225   2.8452   9.2099   3.4801   15.287   4.9409   27.154   6.4875   34.240   7.4238 -7.086588 9.859045 
1 1 1    4   32   41 o   14.349   4.6175  -1.0002   3.0794  -5.0882   4.9065   1.6568   3.9556   12.779   6.1881   15.920   6.8551 -3.140636 9.234982 
1 1 1    4   32   42 o   18.291   4.8558   4.0750   2.6101   1.0784   4.2714   5.8607   3.2973   15.535   6.8885   21.047   6.8458 -5.511983 9.711637 
1 1 1    4   33    0 o  185.634   4.8436  350.375   25.356  350.375   25.356  350.375   25.356  185.634   6.8499  185.634   6.8499 -0.000000 0.000000 
1 1 1    4   33    1 o   97.990   3.7944   98.764   7.1452  102.343   9.0388   92.801   11.667  100.614   4.4919   95.366   6.1167 5.247162 7.588854 
1 1 1    4   33    2 o   28.896   5.6711   9.0104   3.4255   10.364   4.5817   7.2948   5.1582   31.117   7.4498   26.674   8.5525 4.442635 11.34217 
1 1 1    4   33    3 o   96.500   3.1296   94.216   6.0340   98.340   8.4955   90.017   8.5718   98.661   4.3054   94.339   4.5431 4.322037 6.259106 
1 1 1    4   33    4 o  127.013   4.0682  163.965   9.5237  163.400   11.434  165.244   17.211  127.107   4.4977  126.918   6.7803 0.1895065 8.136443 
1 1 1    4   33    5 o   83.595   2.8583   69.950   4.7345   74.673   7.2962   66.515   6.2224   85.973   4.2433   81.217   3.8307 4.755783 5.716646 
1 1 1    4   33    6 o   72.225   3.3302   52.847   4.7916   52.971   6.5009   52.700   7.0901   72.358   4.4921   72.091   4.9175 0.2677841 6.660419 
1 1 1    4   33    7 o   72.588   3.1954   53.468   4.6227   58.276   6.5149   48.594   6.5603   75.926   4.2903   69.251   4.7367 6.675034 6.390827 
1 1 1    4   33    8 o   39.873   3.6013   16.105   2.8659   17.639   4.1639   14.724   3.9504   41.684   4.9946   38.062   5.1895 3.622139 7.202595 
1 1 1    4   33    9 o   46.369   3.5377   21.903   3.2656   22.567   4.4530   21.130   4.8035   47.172   4.7200   45.567   5.2708 1.605045 7.075317 
1 1 1    4   33   10 o   29.895   4.4644   9.3407   2.5731   11.064   3.9285   8.0458   3.4052   32.318   6.3027   27.472   6.3244 4.846739 8.928731 
1 1 1    4   33   11 o   41.397   3.5830   17.700   2.9203   20.413   4.0332   14.710   4.2340   44.860   4.4954   37.935   5.5805 6.924095 7.165917 
1 1 1    4   33   12 o   26.800   4.7689   7.7069   2.5570   8.0075   3.5822   7.3946   3.6510   27.335   6.6144   26.264   6.8716 1.070652 9.537790 
1 1 1    4   33   13 o   20.109   4.6086   3.4316   2.3987   0.0688   3.3873   6.8142   3.3973   14.976   6.3928   25.242   6.6399 -10.26588 9.217145 
1 1 1    4   33   14 o   65.492   2.7415   43.580   3.5737   47.295   4.9798   39.636   5.1315   68.427   3.6388   62.557   4.1015 5.869884 5.482980 
1 1 1    4   33   15 o   16.141   4.5271   1.2624   2.2526  -0.2934   3.2000   2.7907   3.1715   14.151   6.1304   18.131   6.6631 -3.980162 9.054182 
1 1 1    4   33   16 o   41.464   3.3930   17.488   2.8021   19.800   4.0669   15.398   3.8664   44.098   4.6112   38.831   4.9785 5.266872 6.785928 
1 1 1    4   33   17 o   63.558   2.7811   40.789   3.5189   35.616   4.8311   46.635   5.1358   59.250   4.0769   67.866   3.7838 -8.616089 5.562251 
1 1 1    4   33   18 o   74.623   2.7523   56.570   4.0988   53.919   5.8965   59.049   5.7017   72.887   4.0450   76.358   3.7335 -3.471436 5.504626 
1 1 1    4   33   19 o  122.386   2.5962  151.724   6.3534  151.331   8.8883  152.135   9.0851  122.240   3.6356  122.533   3.7072 -0.2934647 5.192385 
1 1 1    4   33   20 o   18.133   4.6526   2.9025   2.1691   3.1997   3.2668   2.6682   2.9008   18.794   6.7764   17.472   6.3771 1.321848 9.305231 
1 1 1    4   33   21 o   67.944   3.0494   47.221   4.0733   47.331   5.3025   47.063   6.3624   68.180   3.8886   67.709   4.6984 0.4711304 6.098845 
1 1 1    4   33   22 o   34.601   4.4317   12.825   2.9799   10.894   4.2191   14.747   4.2094   31.530   6.8810   37.672   5.5869 -6.142756 8.863480 
1 1 1    4   33   23 o   55.493   4.2643   0.0000   0.0000  ?   ?    31.570   4.7328  ?   ?    55.493   4.2643      ?      ? 
1 1 1    4   33   24 o   35.372   4.2620   13.546   2.8407   8.5253   3.9166   19.119   4.1262   27.715   7.0476   43.029   4.7946 -15.31364 8.523944 
1 1 1    4   33   25 o   42.803   3.6728   19.139   3.1213   22.018   4.4654   16.387   4.3648   46.071   4.8462   39.535   5.5201 6.536095 7.345573 
1 1 1    4   33   26 o   73.988   3.1532   56.469   4.6591   52.382   6.4436   60.948   6.7445   71.151   4.5281   76.826   4.3895 -5.675171 6.306469 
1 1 1    4   33   27 o   50.901   3.3480   27.000   3.4052   27.576   4.7510   26.392   4.8831   51.511   4.6116   50.291   4.8549 1.220390 6.696053 
1 1 1    4   33   28 o   48.909   3.8667   25.401   3.7808   26.070   5.4427   24.777   5.2560   49.517   5.4959   48.302   5.4408 1.215019 7.733496 
1 1 1    4   33   29 o   26.037   4.8454   7.7778   2.5633   8.3039   3.5861   7.2283   3.6653   26.988   6.6729   25.086   7.0274 1.902094 9.690773 
1 1 1    4   33   30 o   21.306   4.6769   5.0528   2.1493   5.1382   2.6665   4.8944   3.6313   21.438   5.9902   21.174   7.1841 0.2637825 9.353856 
1 1 1    4   33   31 o   35.176   6.2877   13.030   3.2225   12.233   3.4318   18.973   9.3697   33.839   5.0708   36.514   11.508 -2.674320 12.57539 
1 1 1    4   33   32 o   31.928   5.2104   11.470   3.1419   14.294   5.3785   10.006   3.8710   34.448   7.9604   29.407   6.7249 5.040522 10.42081 
1 1 1    4   33   33 o   34.251   6.3587   12.793   3.5253   19.396   8.7825   11.525   3.8490   36.779   11.053   31.724   6.2900 5.054802 12.71741 
1 1 1    4   33   34 o   25.010   5.4649   5.6907   3.1045   14.008   5.6305   2.0577   3.7213   33.133   8.4650   16.887   6.9141 16.24624 10.92979 
1 1 1    4   33   35 o   63.862   3.9746   45.542   5.0300   51.282   7.0554   39.610   7.1732   68.489   5.1507   59.236   6.0548 9.253788 7.949236 
1 1 1    4   33   36 o   27.324   4.9559   10.476   3.0933   3.0236   5.8474   13.372   3.6451   19.785   8.4209   34.862   5.2279 -15.07717 9.911736 
1 1 1    4   33   37 o   29.775   4.9325   12.066   3.2013   16.552   4.1387   5.3852   5.0511   38.378   5.3920   21.173   8.2609 17.20440 9.864943 
1 1 1    4   33   38 o   36.695   4.6474   16.722   3.2178   20.564   4.3704   12.173   4.7553   42.925   5.0907   30.466   7.7768 12.45985 9.294842 
1 1 1    4   33   39 o   33.371   3.9546   12.849   2.5707   11.450   3.4161   14.677   3.9034   31.063   5.7125   35.680   5.4700 -4.617050 7.909117 
1 1 1    4   33   40 o   19.228   4.7717   2.7581   2.2223   0.4957   2.5847   9.1704   4.3515   12.733   5.5127   25.723   7.7902 -12.99002 9.543447 
1 1 1    4   33   41 o   15.583   4.5040   2.1117   2.1441   1.5133   2.6701   3.1980   3.5976   14.052   5.8185   17.114   6.8766 -3.062497 9.007936 
1 1 1    4   34    0 o   95.667   3.1922   92.723   8.5966   92.723   8.5966   92.723   8.5966   95.667   4.5145   95.667   4.5145 -0.000000 0.000000 
1 1 1    4   34    1 o  103.564   2.8537  108.589   5.8120  107.188   9.0523  109.571   7.5808  102.894   4.3989  104.234   3.6364 -1.340546 5.707315 
1 1 1    4   34    2 o   15.559   4.7984  -0.7852   2.8639  -2.5687   4.3220   0.6110   3.8240   14.643   6.6689   16.476   6.9012 -1.832805 9.596864 
1 1 1    4   34    3 o   36.898   5.4103   14.608   3.8495   14.541   5.2084   14.689   5.7150   36.900   7.3175   36.895   7.9711 0.5161285E-02 10.82055 
1 1 1    4   34    4 o  130.570   2.8491  170.286   7.3313  184.118   11.563  160.986   9.4807  134.858   4.2869  126.283   3.7538 8.575531 5.698115 
1 1 1    4   34    5 o  111.569   2.8653  125.865   6.2461  126.005   9.9567  125.774   8.0206  111.486   4.4654  111.652   3.5918 -0.1660690 5.730697 
1 1 1    4   34    6 o  105.055   2.8165  110.857   5.8511  116.495   9.0679  106.834   7.6589  107.255   4.2273  102.856   3.7231 4.399002 5.633060 
1 1 1    4   34    7 o   64.508   3.4475   42.370   4.4293   37.591   6.2052   47.334   6.3243   60.743   5.1078   68.274   4.6316 -7.530865 6.895020 
1 1 1    4   34    8 o   67.815   3.2418   46.928   4.3713   43.713   6.3890   49.758   5.9939   65.554   4.8731   70.077   4.2767 -4.522446 6.483596 
1 1 1    4   34    9 o   16.539   4.7311   1.3379   2.4077   1.1869   3.6873   1.4502   3.1789   16.842   6.8869   16.236   6.4888 0.6060925 9.462276 
1 1 1    4   34   10 o   76.712   2.8735   59.178   4.3710   62.455   6.7017   56.753   5.7662   78.500   4.2686   74.924   3.8480 3.575470 5.747030 
1 1 1    4   34   11 o   98.449   2.8185   98.111   5.4622   98.197   8.5102   98.050   7.1230   98.379   4.3252   98.519   3.6150 -0.1400375 5.636988 
1 1 1    4   34   12 o   19.699   5.0122   2.9200   2.6094   5.6412   3.9943   0.8941   3.4464   23.388   7.5287   16.010   6.6188 7.377697 10.02446 
1 1 1    4   34   13 o   67.673   4.3442   51.099   4.8634   40.085   9.6301   54.870   5.6348   61.731   7.8000   73.616   3.8271 -11.88503 8.688362 
1 1 1    4   34   14 o   76.976   3.1982   60.261   4.9219   62.042   7.0776   58.594   6.8492   78.073   4.5327   75.879   4.5133 2.194603 6.396465 
1 1 1    4   34   15 o   31.838   4.8378   11.046   2.9903   9.3507   4.3520   12.562   4.1157   29.308   7.4151   34.368   6.2158 -5.059526 9.675672 
1 1 1    4   34   16 f  123.967   2.8695  156.282   7.0013  154.644   10.880  157.440   9.1466  123.240   4.4143  124.695   3.6676 -1.454735 5.739086 
1 1 1    4   34   17 o  101.589   2.8052  105.407   5.6168  100.983   8.6066  108.689   7.4130   99.577   4.3216  103.602   3.5776 -4.024857 5.610342 
1 1 1    4   34   18 o   78.416   2.9145   61.865   4.5359   68.913   6.9606   56.664   5.9799   82.210   4.2334   74.622   4.0069 7.588387 5.828955 
1 1 1    4   34   19 o   54.572   4.0635   30.533   4.3122   32.844   7.0668   29.162   5.4430   55.977   6.3122   53.166   5.1188 2.811253 8.126914 
1 1 1    4   34   20 o   75.323   3.6074   56.622   5.3139   68.168   8.7010   49.754   6.7108   81.116   5.3633   69.530   4.8258 11.58574 7.214817 
1 1 1    4   34   21 o   40.099   4.5578   17.883   3.2608   15.370   5.6432   19.143   3.9953   37.075   7.8509   43.123   4.6324 -6.048634 9.115697 
1 1 1    4   34   22 f   67.856   3.0761   47.375   4.1641   45.529   6.0285   49.058   5.7586   66.514   4.5318   69.198   4.1609 -2.683533 6.152268 
1 1 1    4   34   23 o   16.617   5.1659   0.0037   3.0263  -2.9164   6.2307   0.9053   3.4622   17.427   7.9571   15.806   6.5902 1.620692 10.33182 
1 1 1    4   34   24 f   21.377   5.7926   4.1815   3.3613   0.4944   6.8576   5.3474   3.8563   20.420   8.9110   22.334   7.4034 -1.914070 11.58512 
1 1 1    4   34   25 o   24.980   4.8269   6.9220   2.4624   6.5229   3.2649   7.4485   3.7499   24.217   6.5734   25.744   7.0700 -1.527033 9.653728 
1 1 1    4   34   26 o   72.146   3.0041   53.602   4.3114   57.034   6.5117   50.923   5.7530   74.102   4.3937   70.190   4.0981 3.911926 6.008300 
1 1 1    4   34   27 o   45.356   3.3124   21.495   2.9548   16.716   4.0439   26.970   4.3279   39.776   5.0833   50.936   4.2483 -11.16058 6.624855 
1 1 1    4   34   28 o   69.974   2.9719   50.691   4.1074   49.392   5.3738   52.516   6.3700   69.097   3.8886   70.852   4.4953 -1.755302 5.943807 
1 1 1    4   34   29 o   51.925   3.8176   29.151   3.9157   24.881   5.6373   33.133   5.4432   47.888   5.8859   55.961   4.8634 -8.072659 7.635182 
1 1 1    4   34   30 o   35.754   6.2835   15.998   3.4460   16.142   3.6902   15.015   9.6334   39.030   4.7274   32.478   11.644 6.552357 12.56707 
1 1 1    4   34   31 o   34.557   3.7590   13.202   2.4533   14.002   3.1841   12.034   3.8486   36.469   4.3655   32.645   6.1206 3.823250 7.517966 
1 1 1    4   34   32 o   14.593   4.1261   1.1020   1.9131   2.9007   2.7875  -0.4996   2.6303   17.050   6.2486   12.136   5.3904 4.913562 8.252292 
1 1 1    4   34   33 o   57.682   3.4717   38.218   3.6916   49.023   4.9374   24.521   5.5591   68.539   3.6019   46.825   5.9360 21.71369 6.943311 
1 1 1    4   34   34 o   12.324   3.7526   0.2479   1.6688  -0.0180   2.5352   0.4513   2.2168   12.382   5.4105   12.266   5.2015 0.1154537 7.505238 
1 1 1    4   34   35 o   22.443   4.6461   6.1485   2.3559   3.6594   3.5350   8.1376   3.1600   18.576   6.9956   26.310   6.1161 -7.733589 9.292207 
1 1 1    4   34   36 o   19.359   5.4174   4.2007   3.0464  -1.6779   7.5443   5.3459   3.3299   17.857   8.3705   20.860   6.8795 -3.002235 10.83480 
1 1 1    4   34   37 o   16.320   4.8731   1.8875   2.6259   0.7152   4.8279   2.3800   3.1293   16.466   7.3096   16.175   6.4465 0.2918320 9.746109 
1 1 1    4   34   38 o   19.550   5.4303   4.2719   2.9404   6.4718   5.1781   3.2250   3.5722   21.710   8.3860   17.391   6.9013 4.319008 10.86059 
1 1 1    4   34   39 o   34.028   3.6766   13.243   2.4975   13.225   3.4346   13.263   3.6381   34.140   5.0301   33.915   5.3635 0.2251511 7.353178 
1 1 1    4   34   40 o   16.173   4.5500   2.6675   2.1196   2.4262   2.6042   3.1412   3.6481   15.287   5.9384   17.058   6.8954 -1.770885 9.100080 
1 1 1    4   35    0 o   9.1616   4.4344  -1.7359   3.4509  -1.7359   3.4509  -1.7359   3.4509   9.1616   6.2713   9.1616   6.2713 -0.000000 0.000000 
1 1 1    4   35    1 o   52.300   3.1679   27.791   3.3056   30.013   4.6790   25.578   4.6707   54.419   4.2991   50.180   4.6540 4.239128 6.335724 
1 1 1    4   35    2 o   44.378   4.9341   23.916   3.6922   30.085   4.6095   12.873   6.1675   54.495   4.2293   34.262   8.9160 20.23370 9.868230 
1 1 1    4   35    3 o  145.972   4.0571  219.116   11.298  215.164   18.965  221.291   14.066  144.413   6.5662  147.531   4.7672 -3.117477 8.114279 
1 1 1    4   35    4 o   59.028   3.3367   35.530   3.8617   34.842   6.0585   36.001   5.0118   58.446   5.1829   59.610   4.2038 -1.163918 6.673467 
1 1 1    4   35    5 o   38.239   4.8197   14.519   3.5155   19.277   5.8873   11.883   4.3826   43.149   6.8220   33.328   6.8103 9.820789 9.639492 
1 1 1    4   35    6 o   47.326   3.8756   23.509   3.4753   20.920   5.7493   25.000   4.3626   45.027   6.3844   49.626   4.3955 -4.599316 7.751152 
1 1 1    4   35    7 o   68.107   3.2999   46.304   4.3778   43.468   5.5216   51.104   7.1835   65.461   4.2175   70.752   5.0765 -5.291718 6.599841 
1 1 1    4   35    8 o   88.934   2.9535   79.900   5.1635   78.414   6.6844   82.100   8.1308   88.023   3.7970   89.844   4.5250 -1.820900 5.906970 
1 1 1    4   35    9 o   42.398   3.7805   18.440   3.1463   18.270   4.9303   18.557   4.0865   42.133   5.8508   42.663   4.7893 -0.5299988 7.561021 
1 1 1    4   35   10 o   84.588   2.6909   72.371   4.5496   74.638   6.5733   70.286   6.3035   85.853   3.8282   83.324   3.7825 2.528633 5.381712 
1 1 1    4   35   11 o   89.195   2.6576   80.559   4.7346   75.337   6.6531   85.917   6.7394   86.236   3.8575   92.153   3.6566 -5.916542 5.315149 
1 1 1    4   35   12 o   97.423   2.6392   96.072   5.1393   91.575   7.2015  100.739   7.3365   95.083   3.7869   99.763   3.6770 -4.680191 5.278365 
1 1 1    4   35   13 o   84.730   2.6901   72.780   4.5571   71.748   6.4980   73.778   6.3926   84.121   3.8623   85.338   3.7455 -1.216743 5.380129 
1 1 1    4   35   14 o   30.135   4.6796   9.8440   2.7483   10.902   3.8413   8.7349   3.9336   31.924   6.2388   28.346   6.9765 3.577417 9.359175 
1 1 1    4   35   15 o   69.618   2.9972   49.246   4.1298   48.464   5.4436   50.307   6.3392   69.056   3.9414   70.181   4.5163 -1.125282 5.994345 
1 1 1    4   35   16 o   27.305   5.0437   8.2320   2.7973   9.1439   3.8202   7.1779   4.1074   28.951   6.7211   25.658   7.5221 3.293163 10.08736 
1 1 1    4   35   17 o   93.747   3.5863   90.205   6.5422   88.712   8.3162   92.628   10.597   93.055   4.4684   94.439   5.6106 -1.383324 7.172581 
1 1 1    4   35   18 o   20.076   5.0028   3.2524   2.8293  -0.8617   4.2350   6.5687   3.8022   15.601   6.8958   24.552   7.2499 -8.950249 10.00566 
1 1 1    4   35   19 o   31.776   4.6101   11.084   2.8279   10.080   4.0991   11.997   3.9063   30.215   6.9275   33.337   6.0847 -3.121637 9.220275 
1 1 1    4   35   20 f  116.315   2.6133  137.922   6.0782  138.587   8.5266  137.236   8.6668  116.623   3.6556  116.006   3.7355 0.6174622 5.226623 
1 1 1    4   35   21 o   25.236   4.7939   7.0179   2.4960   8.3828   3.5829   5.7308   3.4792   27.547   6.5833   22.926   6.9703 4.621372 9.587769 
1 1 1    4   35   22 o   40.893   4.6565   15.848   3.4647   35.558   5.9941   5.9588   4.2458   58.346   5.1367   23.440   7.7682 34.90646 9.312936 
1 1 1    4   35   23 o   55.103   3.3207   31.983   3.5732   34.222   4.6898   28.887   5.5167   57.687   4.0649   52.518   5.2522 5.169193 6.641412 
1 1 1    4   35   24 o   72.764   2.7590   54.807   3.9888   58.202   5.4590   50.918   5.8426   75.338   3.6230   70.189   4.1620 5.149345 5.518011 
1 1 1    4   35   25 o   23.435   4.7578   6.1997   2.3471   6.3615   3.2951   6.0332   3.3440   23.729   6.6682   23.140   6.7883 0.5895710 9.515519 
1 1 1    4   35   26 o   39.755   3.5234   16.800   2.7749   19.111   3.8970   14.423   3.9524   42.718   4.5613   36.791   5.3713 5.926628 7.046743 
1 1 1    4   35   27 f   20.944   4.5814   4.1026   2.3151   1.2144   3.0255   8.1828   3.5961   15.146   6.2234   26.742   6.7252 -11.59585 9.162872 
1 1 1    4   35   28 o   22.032   5.0025   5.5090   2.5456   6.7319   3.5629   4.2337   3.6385   24.059   6.9906   20.005   7.1576 4.053888 10.00503 
1 1 1    4   35   29 o   79.747   2.9864   67.198   4.7094   61.437   6.9968   71.968   6.3678   76.270   4.5869   83.224   3.8257 -6.954491 5.972853 
1 1 1    4   35   30 o   23.757   5.7336   5.9583   2.6935   5.5510   2.9551   7.9587   6.5484   21.965   6.3613   25.548   9.5410 -3.582930 11.46725 
1 1 1    4   35   31 o   35.917   4.2260   14.618   2.9319   15.921   4.0156   13.131   4.2906   38.259   5.2479   33.575   6.6255 4.684109 8.452096 
1 1 1    4   35   32 o   19.944   4.6319   4.6161   2.1013   4.9438   2.5737   3.9608   3.6393   20.674   5.9203   19.213   7.1251 1.460896 9.263759 
1 1 1    4   35   33 o   30.578   4.4381   10.769   2.6145   12.723   3.9354   9.2263   3.4980   33.167   6.1633   27.988   6.3874 5.178793 8.876141 
1 1 1    4   35   34 o   24.810   4.7690   7.4613   2.5302   10.139   3.6353   4.9453   3.5238   29.186   6.4024   20.434   7.0698 8.751938 9.537988 
1 1 1    4   35   35 o   14.958   4.4023   1.2328   2.1709   0.1395   2.8325   2.7892   3.3798   12.969   5.6926   16.948   6.7169 -3.979702 8.804679 
1 1 1    4   35   36 o   18.042   4.7302   3.6447   2.2806   4.2085   2.8658   2.6709   3.7662   18.892   6.3821   17.192   6.9835 1.700150 9.460495 
1 1 1    4   35   37 o   20.751   3.9520   5.3138   2.0609   8.9452   2.7411   0.5920   3.1257   27.743   5.1334   13.760   6.0102 13.98315 7.904089 
1 1 1    4   35   38 o   16.327   4.8637   1.5960   2.9876  -3.0799   4.9318   4.3066   3.7550   13.800   6.5648   18.854   7.1783 -5.053243 9.727489 
1 1 1    4   35   39 o   19.497   5.2327   4.9790   2.7623   4.8180   4.7260   5.0626   3.4043   19.359   7.8388   19.635   6.9337 -0.2769012 10.46532 
1 1 1    4   36    0 o  142.410   2.6879  204.489   10.809  204.489   10.809  204.489   10.809  142.410   3.8012  142.410   3.8012 -0.000000 0.000000 
1 1 1    4   36    1 o   59.190   3.2654   35.678   3.8644   34.587   5.4515   36.779   5.4789   58.267   4.6780   60.113   4.5572 -1.846069 6.530804 
1 1 1    4   36    2 o  113.616   3.1969  130.560   7.2402  121.706   9.7651  141.368   10.790  109.389   4.4635  117.843   4.5780 -8.453674 6.393778 
1 1 1    4   36    3 o   52.979   3.4088   28.498   3.6035   31.015   5.3033   26.339   4.9116   55.145   4.8085   50.814   4.8329 4.331367 6.817544 
1 1 1    4   36    4 o  113.414   2.6091  130.134   5.9181  128.892   8.3378  131.395   8.4014  112.867   3.6936  113.960   3.6861 -1.093239 5.218257 
1 1 1    4   36    5 o   34.696   4.4079   12.887   2.9410   10.207   4.2637   15.320   4.0620   30.712   7.0814   38.679   5.2509 -7.967600 8.815759 
1 1 1    4   36    6 o   68.807   3.0951   47.550   4.1691   50.987   6.7083   45.386   5.3217   70.709   4.7436   66.905   3.9770 3.803391 6.190171 
1 1 1    4   36    7 o   17.062   4.9004  -1.1723   2.7451   4.8545   4.7578  -4.1796   3.3609   22.815   8.1827   11.310   5.3945 11.50426 9.800891 
1 1 1    4   36    8 o   21.501   5.3697   4.4274   2.8240   3.3669   4.8753   4.9629   3.4643   21.084   8.1385   21.919   7.0070 -0.8349514 10.73936 
1 1 1    4   36    9 o   56.688   3.8862   32.727   4.3598   35.165   6.7581   30.989   5.7060   58.395   5.7865   54.981   5.1891 3.413818 7.772410 
1 1 1    4   36   10 o   50.800   3.6974   26.128   3.5918   27.704   6.1118   25.297   4.4393   51.776   5.9022   49.824   4.4550 1.952713 7.394758 
1 1 1    4   36   11 o  108.114   2.8876  116.844   6.1708  106.512   8.0173  131.861   9.6658  102.422   3.9139  113.807   4.2466 -11.38566 5.775112 
1 1 1    4   36   12 o   19.695   5.1054   3.3221   2.7321   4.8966   3.5974   1.1767   4.1995   21.811   7.1505   17.578   7.2890 4.232697 10.21080 
1 1 1    4   36   13 o   13.731   4.4139  -1.9900   2.6588  -2.9767   4.0238  -1.2253   3.5422   13.560   6.2729   13.901   6.2114 -0.3412724 8.827793 
1 1 1    4   36   14 f   64.009   3.8550   41.825   4.8290   39.530   6.1522   45.509   7.7937   61.947   4.9658   66.071   5.8980 -4.124241 7.710066 
1 1 1    4   36   15 o   80.979   3.8370   69.224   5.8790   72.216   7.3296   63.827   9.8443   83.986   4.3636   77.972   6.3128 6.013947 7.674097 
1 1 1    4   36   16 o   56.675   3.7304   31.091   3.8803   28.050   4.5585   39.093   7.3938   52.303   4.3578   61.047   6.0558 -8.743988 7.460791 
1 1 1    4   36   17 f   35.872   5.2410   13.288   3.4749   17.880   6.1279   11.112   4.2187   39.987   7.9446   31.756   6.8380 8.230783 10.48206 
1 1 1    4   36   18 o   16.090   4.7081   0.9539   2.4941  -0.0089   3.5000   1.9472   3.5550   14.907   6.4340   17.272   6.8751 -2.364870 9.416115 
1 1 1    4   36   19 o   48.175   3.3969   24.052   3.2710   23.639   4.6771   24.448   4.5765   47.736   4.8989   48.613   4.7071 -0.8774109 6.793775 
1 1 1    4   36   20 o   27.834   4.6880   8.6244   2.5957   10.478   3.7088   6.8446   3.6340   30.908   6.2183   24.760   7.0172 6.147589 9.375955 
1 1 1    4   36   21 o   45.270   4.0562   21.577   3.4815   21.880   5.9504   21.419   4.2930   45.122   6.5936   45.419   4.7260 -0.2962990 8.112404 
1 1 1    4   36   22 o   52.707   3.3760   28.757   3.5171   27.502   4.5944   30.533   5.4661   51.469   4.4633   53.945   5.0664 -2.475929 6.752047 
1 1 1    4   36   23 o   89.094   3.2711   83.130   5.7861   81.299   8.6580   84.607   7.7781   87.952   4.9220   90.236   4.3099 -2.283310 6.542229 
1 1 1    4   36   24 o   27.770   4.6207   8.8656   2.5353   10.142   3.4399   7.3476   3.7513   30.269   5.8925   25.270   7.1192 4.998455 9.241475 
1 1 1    4   36   25 o   68.635   2.8891   48.935   3.9622   49.681   5.5160   48.139   5.6953   69.239   3.9833   68.032   4.1857 1.207191 5.778138 
1 1 1    4   36   26 o   79.252   2.6827   65.234   4.2377   67.383   5.8246   62.816   6.1768   80.776   3.6054   77.727   3.9734 3.049393 5.365324 
1 1 1    4   36   27 o   40.211   3.6198   17.399   2.8795   14.679   4.0800   20.099   4.0645   36.836   5.5382   43.586   4.6626 -6.750340 7.239586 
1 1 1    4   36   28 o   21.274   5.0856   5.2673   2.8043   0.5739   5.2399   7.1511   3.3197   17.709   7.7582   24.839   6.5774 -7.129824 10.17112 
1 1 1    4   36   29 o   28.887   6.6332   8.6052   3.3278   7.4927   3.5785   15.722   9.0509   25.144   6.9072   32.630   11.327 -7.486807 13.26649 
1 1 1    4   36   30 o   68.883   3.3702   51.289   4.6040   57.490   6.4444   44.824   6.5797   73.532   4.3820   64.233   5.1217 9.299316 6.740491 
1 1 1    4   36   31 o   48.861   3.4300   25.839   3.3468   24.079   4.6882   27.668   4.7794   47.064   4.9807   50.659   4.7172 -3.595303 6.859982 
1 1 1    4   36   32 o   65.508   3.2082   45.658   4.1831   50.881   6.2967   41.532   5.5966   68.790   4.5767   62.225   4.4970 6.565170 6.416348 
1 1 1    4   36   33 o   14.521   4.1253   1.2208   1.8559   3.0228   2.9021  -0.0260   2.4141   17.032   6.3534   12.010   5.2637 5.021756 8.250626 
1 1 1    4   36   34 o   49.357   4.1914   29.059   3.9014   24.666   6.2749   31.828   4.9813   44.883   6.9903   53.832   4.6267 -8.948719 8.382773 
1 1 1    4   36   35 o   35.398   4.2959   14.313   2.9027   12.893   3.6648   16.704   4.7549   33.738   5.4314   37.059   6.6573 -3.320728 8.591853 
1 1 1    4   36   36 f   41.169   4.0810   19.938   3.1926   19.889   3.9769   20.028   5.3544   42.138   4.7189   40.201   6.6596 1.936970 8.162031 
1 1 1    4   36   37 o   36.451   4.1668   14.835   2.8770   12.076   3.5428   20.177   4.9299   31.750   5.7943   41.153   5.9897 -9.403605 8.333686 
1 1 1    4   36   38 o   29.812   5.1519   11.583   2.9021   10.491   3.5276   13.871   5.1049   28.737   6.3093   30.887   8.1461 -2.149572 10.30373 
1 1 1    4   37    0 o   31.523   5.4077   11.733   4.1749   11.733   4.1749   11.733   4.1749   31.523   7.6476   31.523   7.6476 -0.000000 0.000000 
1 1 1    4   37    1 o   49.145   4.3387   25.910   3.9442   27.718   4.8563   22.405   6.7607   52.115   4.6592   46.176   7.3205 5.938213 8.677443 
1 1 1    4   37    2 o  120.095   2.9123  146.476   6.8892  147.022   10.717  146.091   8.9937  120.120   4.4609  120.069   3.7452 0.5139160E-01 5.824651 
1 1 1    4   37    3 o  100.792   2.6341  102.880   5.3079  106.953   7.6040   99.010   7.4127  102.745   3.7004   98.839   3.7499 3.905792 5.268252 
1 1 1    4   37    4 o   95.676   2.7230   92.811   5.2091   90.084   7.2783   95.675   7.4584   94.232   3.8619   97.121   3.8398 -2.888474 5.445941 
1 1 1    4   37    5 o  121.267   2.6259  149.048   6.3666  143.923   8.9525  154.292   9.0559  119.138   3.7572  123.395   3.6695 -4.256195 5.251813 
1 1 1    4   37    6 o   60.908   3.3509   38.010   4.0584   38.596   5.4809   37.300   6.0384   61.507   4.4555   60.309   5.0062 1.197460 6.701735 
1 1 1    4   37    7 o   77.035   2.8375   60.335   4.3709   61.887   6.2495   58.848   6.1155   78.007   4.0057   76.063   4.0200 1.943443 5.675039 
1 1 1    4   37    8 o   43.720   3.4216   19.461   2.9802   21.642   4.4490   17.686   4.0137   45.923   4.8439   41.516   4.8339 4.406914 6.843259 
1 1 1    4   37    9 o   48.938   4.1177   25.062   3.9899   28.855   5.6251   21.222   5.6601   52.844   5.3224   45.033   6.2844 7.810875 8.235401 
1 1 1    4   37   10 f   66.769   4.9569   47.319   5.9604   46.985   11.090   47.454   7.0680   65.763   8.4318   67.776   5.2143 -2.013084 9.913803 
1 1 1    4   37   11 o   63.037   4.6197   40.815   4.6125   43.525   10.494   40.166   5.1351   63.343   8.2834   62.731   4.0930 0.6122894 9.239461 
1 1 1    4   37   12 o   38.112   6.4977   18.049   4.5583   11.964   9.4462   19.896   5.2043   32.595   11.546   43.628   5.9644 -11.03310 12.99540 
1 1 1    4   37   13 o   34.673   5.9453   13.397   4.0981   16.857   6.1598   10.649   5.4893   38.722   8.2042   30.624   8.6069 8.098291 11.89063 
1 1 1    4   37   14 f   61.672   4.2587   39.975   5.2441   39.842   7.2098   40.124   7.6416   61.649   5.8474   61.694   6.1932 -0.4468918E-01 8.517483 
1 1 1    4   37   15 o   24.992   5.1151   6.8959   2.7054   6.4672   3.8883   7.2982   3.7667   24.301   7.3648   25.683   7.1003 -1.382114 10.23011 
1 1 1    4   37   16 o   77.285   3.0093   60.476   4.5817   56.632   5.9129   66.251   7.2480   74.385   3.9745   80.185   4.5196 -5.799980 6.018578 
1 1 1    4   37   17 o   30.434   4.9206   10.144   2.9184   8.5380   3.8542   12.302   4.4679   27.614   6.9731   33.253   6.9444 -5.638374 9.841135 
1 1 1    4   37   18 o   27.984   5.1532   8.8756   2.9305   9.9743   4.0701   7.6928   4.2229   29.855   6.9417   26.113   7.6180 3.741976 10.30641 
1 1 1    4   37   19 o   25.860   5.0171   7.3479   2.8012   4.4409   3.8558   10.597   4.0764   20.916   7.3798   30.804   6.7989 -9.887922 10.03428 
1 1 1    4   37   20 o   49.526   4.2761   26.960   4.0844   22.736   6.3238   29.983   5.3500   45.587   6.9359   53.465   5.0032 -7.877907 8.552180 
1 1 1    4   37   21 o   37.768   3.7900   15.174   2.8457   17.010   4.0297   13.348   4.0192   40.189   5.0134   35.347   5.6853 4.842106 7.580007 
1 1 1    4   37   22 o   20.769   4.7940   4.2071   2.5061   1.2507   3.4479   7.5181   3.6489   15.935   6.6060   25.602   6.9491 -9.666692 9.587931 
1 1 1    4   37   23 o   33.937   4.1864   12.765   2.7367   14.685   3.7825   10.655   3.9644   37.240   5.0787   30.635   6.6567 6.604881 8.372828 
1 1 1    4   37   24 o   24.974   4.8122   7.1954   2.4419   7.3246   3.1417   6.9982   3.8809   25.413   6.2227   24.536   7.3422 0.8769550 9.624425 
1 1 1    4   37   25 o   31.662   4.1617   11.183   2.5561   11.876   3.4554   10.345   3.7989   33.284   5.1907   30.039   6.5066 3.245075 8.323444 
1 1 1    4   37   26 o   14.717   4.2893   0.9913   2.0951  -0.3181   3.0528   2.1571   2.8806   13.334   5.8792   16.100   6.2473 -2.766042 8.578669 
1 1 1    4   37   27 o   36.195   4.3162   14.691   2.9635   20.082   4.3561   10.046   4.0434   43.232   5.0381   29.158   7.0097 14.07395 8.632375 
1 1 1    4   37   28 o   20.387   6.3604   1.5582   3.1932   0.8905   3.3678   7.5022   10.048   15.069   6.4014   25.705   10.993 -10.63595 12.72070 
1 1 1    4   37   29 o   15.269   4.4989   1.2598   2.2810   0.7072   3.0935   1.9181   3.3766   14.327   6.1123   16.211   6.6031 -1.883222 8.997846 
1 1 1    4   37   30 o   15.429   4.4768   1.4384   2.1915   0.6504   2.8639   2.5519   3.4041   13.827   5.8895   17.032   6.7438 -3.204125 8.953514 
1 1 1    4   37   31 o   16.673   3.9778   0.7696   1.9472  -2.8281   2.4617   6.7830   3.1826   9.5734   4.5781   23.773   6.5065 -14.19995 7.955686 
1 1 1    4   37   32 o   18.731   4.4541   4.1022   1.9738   3.9730   2.7686   4.2358   2.8146   18.491   6.2730   18.971   6.3249 -0.4804840 8.908110 
1 1 1    4   37   33 o   29.434   5.6451   12.536   3.5375   14.407   4.2698   8.4401   6.3168   34.584   6.4138   24.285   9.2916 10.29905 11.29025 
1 1 1    4   37   34 f   30.063   4.6399   11.233   2.6812   11.558   3.5011   10.773   4.1694   31.241   5.8203   28.886   7.2276 2.354486 9.279803 
1 1 1    4   37   35 o   22.171   5.5647   6.0628   3.0686   10.124   5.0976   3.7548   3.8429   26.205   8.5118   18.137   7.1704 8.068651 11.12949 
1 1 1    4   37   36 o   16.603   4.7140   2.7968   2.3972   3.2892   3.0961   2.0597   3.7879   17.089   6.5148   16.116   6.8150 0.9730072 9.427939 
1 1 1    4   38    0 o   20.710   7.4216   6.7663   5.3626   6.7663   5.3626   6.7663   5.3626   20.710   10.496   20.710   10.496 -0.000000 0.000000 
1 1 1    4   38    1 o   81.307   3.0522   68.292   4.8700   63.498   7.4941   71.797   6.4074   78.615   4.7664   83.999   3.8140 -5.384041 6.104480 
1 1 1    4   38    2 o   38.148   4.2506   15.395   3.1469   17.598   4.5051   13.296   4.3976   41.210   5.4660   35.086   6.5110 6.124603 8.501200 
1 1 1    4   38    3 o  114.100   2.6530  132.421   6.0538  132.379   8.5157  132.465   8.6076  114.092   3.7320  114.109   3.7717 -0.1696014E-01 5.305947 
1 1 1    4   38    4 o   52.610   3.4138   28.445   3.5900   29.184   5.1846   27.763   4.9758   53.255   4.8678   51.966   4.7875 1.288528 6.827561 
1 1 1    4   38    5 f   32.059   5.4253   10.815   3.3221   13.936   5.6510   9.1662   4.1067   35.285   8.1633   28.833   7.1481 6.452774 10.85059 
1 1 1    4   38    6 o   79.692   3.1886   66.181   4.9589   59.341   7.6603   71.115   6.5060   75.839   5.0504   83.545   3.8937 -7.706696 6.377119 
1 1 1    4   38    7 o   74.446   4.5556   56.451   5.8975   62.301   11.906   54.549   6.7889   76.031   7.8300   72.862   4.6587 3.169556 9.111108 
1 1 1    4   38    8 o   25.331   5.2613   7.4031   3.0605   2.8803   5.1776   9.8321   3.7943   20.656   8.2704   30.006   6.5057 -9.349703 10.52250 
1 1 1    4   38    9 o  119.028   2.6358  144.585   6.2609  134.049   8.8682  155.054   8.8403  114.613   3.8688  123.443   3.5807 -8.830849 5.271521 
1 1 1    4   38   10 o   32.383   5.0714   11.541   3.1683   11.066   4.1539   12.201   4.8990   31.726   6.7485   33.039   7.5720 -1.313093 10.14286 
1 1 1    4   38   11 o   58.141   4.0870   36.980   4.2764   39.555   5.1663   31.376   7.6215   62.137   4.1572   54.146   7.0379 7.990498 8.173983 
1 1 1    4   38   12 f   25.881   5.2612   7.4881   2.8742   8.1767   3.8285   6.5987   4.3509   27.151   7.0057   24.612   7.8511 2.539129 10.52236 
1 1 1    4   38   13 o   13.787   4.4207  -3.7134   2.6380  -6.5881   3.3081   1.3069   4.3718   9.7967   4.8256   17.777   7.4083 -7.980728 8.841377 
1 1 1    4   38   14 o   21.043   5.1831   3.9754   3.1181  -1.6732   5.0258   7.5103   3.9758   16.221   7.3171   25.866   7.3428 -9.645172 10.36610 
1 1 1    4   38   15 o   27.549   5.8981   8.6828   3.4909   8.3843   5.5477   8.8785   4.4917   27.174   8.8797   27.924   7.7655 -0.7498856 11.79628 
1 1 1    4   38   16 o   35.027   5.5496   15.422   4.0736   6.2359   6.4649   21.470   5.2460   25.009   9.4489   45.044   5.8232 -20.03540 11.09916 
1 1 1    4   38   17 o   42.674   5.0588   22.016   3.8691   13.338   6.0444   28.040   5.0361   33.521   8.8748   51.827   4.8585 -18.30618 10.11763 
1 1 1    4   38   18 o   33.111   5.7179   11.497   3.5526   17.435   6.4886   8.9547   4.2456   38.347   8.6639   27.876   7.4642 10.47051 11.43581 
1 1 1    4   38   19 o   27.442   5.4057   9.3684   3.2931   4.5609   5.5406   11.994   4.0948   22.151   8.6501   32.732   6.4856 -10.58090 10.81145 
1 1 1    4   38   20 o   66.894   3.1719   46.874   4.1660   47.276   5.4221   46.295   6.5090   67.535   4.0143   66.253   4.9122 1.281883 6.343849 
1 1 1    4   38   21 o   12.516   4.0889  -2.6450   2.3796  -4.1359   3.1071  -0.5302   3.7007   10.506   5.0527   14.526   6.4300 -4.019737 8.177711 
1 1 1    4   38   22 o   51.634   3.4204   28.208   3.4816   28.268   4.5664   28.125   5.3806   51.945   4.3954   51.323   5.2419 0.6213570 6.840835 
1 1 1    4   38   23 o  108.140   2.8987  122.918   6.1227  125.938   7.9250  118.447   9.6432  110.338   3.5912  105.942   4.5511 4.395622 5.797393 
1 1 1    4   38   24 o   25.116   4.1386   6.5224   2.3174   2.1512   3.0703   12.309   3.5326   16.361   6.4279   33.870   5.2148 -17.50937 8.277236 
1 1 1    4   38   25 o   33.986   4.3049   12.850   2.8352   15.815   4.1788   10.321   3.8595   38.155   5.4761   29.818   6.6439 8.337255 8.609781 
1 1 1    4   38   26 o   55.788   3.4225   34.413   3.6775   39.852   4.8975   27.382   5.5683   61.622   3.9738   49.953   5.5735 11.66896 6.845048 
1 1 1    4   38   27 o   18.928   5.5216   2.7359   3.5349   4.8406   4.1481  -2.8457   6.7551   20.761   7.6212   17.095   7.9920 3.666357 11.04329 
1 1 1    4   38   28 o   46.025   4.0983   23.754   3.7353   20.211   5.2605   27.358   5.3048   42.165   6.2380   49.885   5.3170 -7.720016 8.196583 
1 1 1    4   38   29 o   41.426   4.0090   19.106   3.2756   23.182   4.7560   15.427   4.5180   45.986   5.1711   36.866   6.1276 9.119919 8.017948 
1 1 1    4   38   30 o   39.508   3.8722   17.527   3.0325   15.022   4.2645   20.090   4.3132   36.327   5.8696   42.688   5.0520 -6.361134 7.744359 
1 1 1    4   38   31 o   30.826   4.4833   11.377   2.6558   10.504   3.5350   12.509   4.0240   29.575   6.1774   32.077   6.4992 -2.502283 8.966619 
1 1 1    4   38   32 o   13.597   3.9791   0.9468   1.7176   0.2884   2.1611   2.0758   2.8301   11.778   5.0693   15.415   6.1348 -3.637133 7.958228 
1 1 1    4   38   33 o   23.607   5.0886   7.1139   2.5130   6.4610   3.0788   8.4174   4.3500   22.586   6.4776   24.629   7.8497 -2.042496 10.17723 
1 1 1    4   38   34 o   15.892   4.5066   1.9647   2.1976   0.4764   2.8364   4.2001   3.4761   13.156   5.7361   18.628   6.9524 -5.471573 9.013241 
1 1 1    4   38   35 o   32.013   4.3040   12.441   2.6890   10.317   3.6780   14.879   3.9412   28.418   6.5933   35.607   5.5342 -7.189455 8.608036 
1 1 1    4   39    0 o  106.980   4.5926  119.047   13.790  119.047   13.790  119.047   13.790  106.980   6.4948  106.980   6.4948 -0.000000 0.000000 
1 1 1    4   39    1 o   20.487   5.7406   2.6669   3.6249   5.0505   5.0420   0.1169   5.2151   22.923   8.4035   18.051   7.8230 4.871895 11.48121 
1 1 1    4   39    2 o   47.962   4.2391   24.978   3.8465   21.171   6.2531   27.295   4.8787   44.489   7.0276   51.435   4.7426 -6.945908 8.478195 
1 1 1    4   39    3 o   87.145   3.0827   76.481   5.2164   84.206   8.6257   72.027   6.5498   90.319   4.7752   83.970   3.9000 6.348274 6.165422 
1 1 1    4   39    4 f   54.390   3.7318   31.699   3.8571   27.171   6.2476   34.488   4.9030   50.782   6.1514   57.997   4.2269 -7.215427 7.463697 
1 1 1    4   39    5 o   96.148   2.9212   94.386   5.5591   92.673   7.3245   96.713   8.5376   95.274   3.8439   97.021   4.3999 -1.746460 5.842491 
1 1 1    4   39    6 o   88.918   2.7656   80.785   4.9175   79.141   6.9468   82.437   6.9620   87.994   3.9473   89.843   3.8746 -1.849129 5.531163 
1 1 1    4   39    7 o   24.143   5.0839   6.5398   3.0440   9.9169   3.8183   0.6507   5.0423   30.060   6.5338   18.227   7.7905 11.83345 10.16776 
1 1 1    4   39    8 o   70.230   3.7263   45.933   4.7357   39.527   5.4787   64.866   9.4186   61.982   4.4196   78.478   6.0008 -16.49630 7.452626 
1 1 1    4   39    9 o   59.980   4.2495   37.383   4.6251   36.531   5.4748   39.507   8.6437   59.466   4.6033   60.493   7.1444 -1.026546 8.498939 
1 1 1    4   39   10 o   17.857   4.9321   2.3751   2.5427   1.9635   3.4275   2.8788   3.7919   17.005   6.7564   18.708   7.1871 -1.702888 9.864222 
1 1 1    4   39   11 o  114.655   2.9107  133.536   6.5710  126.115   8.4797  144.691   10.396  110.939   3.8218  118.372   4.3913 -7.433556 5.821496 
1 1 1    4   39   12 o   30.404   6.3499   10.283   3.6079   10.044   4.0371   11.233   8.0409   29.987   6.8747   30.822   10.678 -0.8349133 12.69975 
1 1 1    4   39   13 o   32.693   5.4186   12.263   3.4270   12.679   4.3916   11.615   5.4800   33.815   6.7325   31.570   8.4923 2.244221 10.83726 
1 1 1    4   39   14 o   17.618   4.9529   2.2102   2.5559   2.1825   3.2479   2.2552   4.1423   16.939   6.6212   18.298   7.3678 -1.358727 9.905767 
1 1 1    4   39   15 o   21.087   5.2394   4.6299   2.6832   4.7480   3.3666   4.4243   4.4427   20.963   6.9173   21.211   7.8712 -0.2479706 10.47873 
1 1 1    4   39   16 o   72.796   3.1064   53.183   4.4373   42.417   5.7117   69.572   7.0473   63.782   4.4775   81.811   4.3071 -18.02870 6.212821 
1 1 1    4   39   17 o   62.699   3.3397   40.917   4.1450   38.908   5.4334   43.713   6.4107   61.041   4.4506   64.357   4.9806 -3.316196 6.679416 
1 1 1    4   39   18 o   86.216   4.6991   81.232   7.3318   80.489   8.7151   83.031   13.562   87.266   4.9934   85.166   7.9620 2.099884 9.398277 
1 1 1    4   39   19 o   29.972   5.7063   10.383   3.4142   12.294   5.5922   9.2479   4.3108   31.843   8.5848   28.102   7.5198 3.740883 11.41257 
1 1 1    4   39   20 o   55.641   4.0946   34.611   4.3839   27.035   6.5810   40.655   5.8779   49.271   6.6784   62.012   4.7393 -12.74101 8.189137 
1 1 1    4   39   21 o   46.145   4.8377   24.270   4.0748   23.532   6.9420   24.658   5.0331   44.366   8.1265   47.923   5.2512 -3.557800 9.675454 
1 1 1    4   39   22 o   28.739   5.2878   10.887   3.4603   3.6955   6.1619   14.200   4.1819   21.390   8.8470   36.087   5.7942 -14.69695 10.57554 
1 1 1    4   39   23 o   61.079   3.7147   39.425   4.4840   46.107   7.0336   34.851   5.8200   65.226   5.3917   56.932   5.1114 8.294853 7.429424 
1 1 1    4   39   24 o   49.694   4.0590   27.287   3.9624   27.613   5.1798   26.827   6.1519   50.521   5.1264   48.867   6.2946 1.653812 8.117984 
1 1 1    4   39   25 o   19.131   5.1661   3.5467   2.8620   1.5413   4.1880   5.3039   3.9201   16.911   7.1590   21.351   7.4501 -4.440008 10.33224 
1 1 1    4   39   26 o   45.636   6.1799   22.301   4.2675   19.903   4.6649   34.610   10.567   42.421   5.4983   48.850   11.069 -6.429298 12.35982 
1 1 1    4   39   27 f   65.247   3.1713   46.431   4.0365   51.175   5.3645   40.240   6.1284   69.735   3.8464   60.759   5.0432 8.975479 6.342557 
1 1 1    4   39   28 o   16.098   4.5946   0.7328   2.6569  -3.8920   3.9043   4.7216   3.6259   12.073   5.7714   20.124   7.1508 -8.051372 9.189242 
1 1 1    4   39   29 o   31.929   4.7988   12.219   2.9552   10.033   3.8744   15.260   4.5698   28.408   6.8820   35.451   6.6899 -7.042856 9.597680 
1 1 1    4   39   30 o   18.383   4.8766   3.3667   2.3907   2.0268   3.0002   5.6974   3.9570   15.518   6.2613   21.248   7.4782 -5.730021 9.753271 
1 1 1    4   39   31 o   27.674   5.9312   10.875   3.2642   11.094   3.5701   9.7619   8.0597   30.427   6.0818   24.921   10.185 5.505632 11.86240 
1 1 1    4   39   32 o   20.695   5.6239   5.4937   2.7378   5.8397   2.8516   1.4146   9.7902   21.565   6.2501   19.825   9.3514 1.739542 11.24780 
1 1 1    4   39   33 o   13.953   4.8144  -0.8332   1.7183  -0.9545   1.7636   1.4355   7.6255   9.1305   4.1958   18.776   8.6666 -9.645894 9.628819 
1 1 1    4   39   34 o   37.012   6.5333   19.210   3.6936   18.183   3.9545   26.232   10.340   39.787   4.9696   34.237   12.085 5.549507 13.06669 
1 1 1    4   40    0 o   11.347   5.2762  -0.0870   4.1204  -0.0870   4.1204  -0.0870   4.1204   11.347   7.4617   11.347   7.4617 -0.000000 0.000000 
1 1 1    4   40    1 o   71.506   3.6757   52.902   5.2266   58.220   7.9276   48.812   6.9512   74.586   5.3145   68.426   5.0793 6.159569 7.351404 
1 1 1    4   40    2 o   23.267   6.1249   5.4163   3.8597   7.2268   4.4105  -0.5045   7.9760   25.407   7.8731   21.126   9.3846 4.280371 12.24971 
1 1 1    4   40    3 o   27.689   6.2254   8.2230   3.5837   7.4474   4.2178   10.236   6.7958   25.742   7.6444   29.635   9.8279 -3.892586 12.45090 
1 1 1    4   40    4 o   78.386   4.2102   63.280   6.6004   63.280   6.6004  ?   ?    78.386   4.2102  ?   ?       ?      ? 
1 1 1    4   40    5 o   57.687   4.5122   34.425   5.2059   34.425   5.2059  ?   ?    57.687   4.5122  ?   ?       ?      ? 
1 1 1    4   40    6 o   32.960   6.3341   11.916   4.0264   11.916   4.0264  ?   ?    32.960   6.3341  ?   ?       ?      ? 
1 1 1    4   40    7 o   26.515   5.9145   6.6551   3.2118   4.8488   3.7382   11.748   6.2774   21.492   7.2891   31.537   9.3162 -10.04548 11.82892 
1 1 1    4   40    8 o   59.844   3.6366   35.933   4.2494   30.740   5.3471   44.835   7.0009   54.323   4.9216   65.365   5.3552 -11.04196 7.273260 
1 1 1    4   40    9 o   57.944   3.7771   34.536   4.0946   33.193   4.9443   37.468   7.3050   56.657   4.3634   59.230   6.1666 -2.573326 7.554198 
1 1 1    4   40   10 o   19.169   5.6539   1.5647   3.3257   0.6931   3.9533   3.6749   6.1513   16.298   6.9301   22.040   8.9355 -5.741594 11.30790 
1 1 1    4   40   11 o   59.810   4.7763   33.381   4.5410   30.075   4.9849   49.500   11.008   53.699   4.6416   65.921   8.3492 -12.22217 9.552621 
1 1 1    4   40   12 o   15.112   6.5318   0.1787   3.6171   0.1787   3.6171  ?   ?    15.112   6.5318  ?   ?       ?      ? 
1 1 1    4   40   13 o   27.910   5.3328   8.9102   3.0287   7.8348   3.9999   10.355   4.6367   26.058   7.3547   29.762   7.7241 -3.703808 10.66550 
1 1 1    4   40   14 o   28.814   5.2786   9.6094   3.0798   8.2412   4.2217   11.166   4.5028   26.586   7.5726   31.041   7.3561 -4.455139 10.55726 
1 1 1    4   40   15 o   47.186   4.0587   23.786   3.7523   23.175   4.8253   24.722   5.9682   46.740   5.1618   47.633   6.2647 -0.8934479 8.117351 
1 1 1    4   40   16 o   41.358   4.0088   18.522   3.2550   19.355   4.2895   17.390   4.9976   42.775   5.0141   39.941   6.2563 2.834080 8.017628 
1 1 1    4   40   17 o   32.630   5.6665   11.818   3.5098   16.156   6.1845   9.7575   4.2627   36.420   8.6147   28.840   7.3638 7.580450 11.33308 
1 1 1    4   40   18 o   58.429   3.3912   36.277   3.9428   36.823   5.3463   35.626   5.8381   59.098   4.5233   57.761   5.0537 1.337070 6.782306 
1 1 1    4   40   19 o   19.229   4.9731   3.5738   2.5984   1.6441   3.7319   5.3894   3.6199   16.677   6.8905   21.782   7.1728 -5.104898 9.946289 
1 1 1    4   40   20 o   22.648   6.0922   5.7308   3.6328   7.0152   3.9274  -1.8805   9.5603   24.370   7.4049   20.927   9.6761 3.443222 12.18445 
1 1 1    4   40   21 o   17.140   5.7004  -1.4012   3.1961  -1.5870   3.4014  -0.0000   9.3410   12.847   5.8715   21.432   9.7725 -8.584886 11.40070 
1 1 1    4   40   22 o   30.322   6.7461   10.810   3.9841   10.810   3.9841  ?   ?    30.322   6.7461  ?   ?       ?      ? 
1 1 1    4   40   23 o   19.367   8.6947   0.6392   7.0140   0.6392   7.0140  ?   ?    19.367   8.6947  ?   ?       ?      ? 
1 1 1    4   40   24 o   54.948   5.2135   32.964   5.3494   27.968   6.3483   45.200   9.9346   49.435   6.4209   60.462   8.2156 -11.02682 10.42708 
1 1 1    4   40   25 o   33.526   7.3487   14.570   4.9641   11.906   5.8000   21.868   9.5987   29.806   8.9872   37.245   11.629 -7.438917 14.69743 
1 1 1    4   40   26 f   16.946   5.6049  -1.3513   4.1838   0.0035   4.6833  -6.7053   9.3099   16.012   7.1485   17.880   8.6347 -1.867975 11.20977 
1 1 1    4   40   27 o   19.107   6.2960  -1.3738   6.0775   2.9394   8.1466  -6.7870   9.1265   20.835   9.3617   17.379   8.4212 3.456425 12.59196 
1 1 1    4   40   28 o   22.935   6.4111   7.2935   4.5847   9.1902   5.2683   1.3744   9.3069   25.520   8.6532   20.350   9.4621 5.169809 12.82227 
1 1 1    4   40   29 o   20.454   6.1806   3.0751   3.1402   2.2358   3.3535   9.0492   8.9472   16.218   6.5891   24.690   10.459 -8.471613 12.36122 
1 1 1    4   40   30 o   26.166   6.1326   9.6182   3.3077   9.2734   3.6338   11.285   7.9895   26.900   6.7576   25.432   10.236 1.468178 12.26511 
1 1 1    4   40   31 o   20.971   4.4199   5.5107   2.1527   7.7874   2.9818   3.0323   3.1111   25.187   5.9972   16.755   6.4943 8.431835 8.839859 
1 1 1    4   40   32 o   16.946   4.1869   3.2892   1.8922   4.8725   2.5212   1.2474   2.8631   19.856   5.9130   14.035   5.9294 5.820520 8.373887 
1 1 1    4   41    0 o   37.628   6.7072   17.490   6.1653   17.490   6.1653   17.490   6.1653   37.628   9.4853   37.628   9.4853 -0.000000 0.000000 
1 1 1    4   41    1 o   47.948   5.3563   25.479   4.7853   24.860   5.9534   26.608   8.0436   48.142   6.1832   47.754   8.7479 0.3877296 10.71255 
1 1 1    4   41    2 o   28.400   6.7850   9.2879   4.4362   10.200   7.5085   8.7989   5.4985   29.309   10.303   27.491   8.8317 1.817987 13.56992 
1 1 1    4   41    3 o   75.551   4.4538   59.441   6.4255   54.886   7.8707   68.545   11.126   72.025   5.4639   79.077   7.0349 -7.051781 8.907529 
1 1 1    4   41    4 o   84.270   3.1969   74.958   5.2688   67.607   8.0924   80.366   6.9416   80.231   5.0432   88.309   3.9303 -8.077477 6.393818 
1 1 1    4   41    5 o   50.546   3.5935   26.911   3.6216   27.350   4.9614   26.410   5.2988   51.097   4.8549   49.994   5.2994 1.102528 7.187055 
1 1 1    4   41    6 o   26.615   5.0692   8.3877   2.9404   11.285   3.8946   4.5473   4.4842   31.853   6.3384   21.377   7.9127 10.47619 10.13839 
1 1 1    4   41    7 o   17.800   4.9511   1.6726   2.7160  -0.6905   3.6150   4.7354   4.1156   14.268   6.3304   21.333   7.6145 -7.065513 9.902240 
1 1 1    4   41    8 o   45.338   3.7757   21.769   3.4189   20.284   4.7231   23.403   4.9553   43.685   5.4058   46.992   5.2726 -3.306229 7.551324 
1 1 1    4   41    9 o   22.942   5.3480   5.8722   2.8652   4.9857   4.0246   6.7833   4.0801   21.566   7.5465   24.319   7.5798 -2.752733 10.69591 
1 1 1    4   41   10 o   24.862   5.4394   7.1398   2.9662   7.0864   3.9781   7.2066   4.4514   24.787   7.4368   24.938   7.9399 -0.1509876 10.87876 
1 1 1    4   41   11 o   50.996   3.7118   27.813   3.6819   28.480   4.7356   26.793   5.8545   52.154   4.5400   49.837   5.8737 2.317596 7.423689 
1 1 1    4   41   12 o   71.317   4.4646   57.812   5.2119   60.047   5.9740   50.689   10.665   76.162   3.9219   66.472   8.0219 9.690277 8.929293 
1 1 1    4   41   13 o   52.123   4.6948   28.573   4.8941   28.573   4.8941  ?   ?    52.123   4.6948  ?   ?       ?      ? 
1 1 1    4   41   14 o   25.104   6.6128   4.2331   3.3784   2.4971   3.6529   14.501   8.8837   17.658   6.9879   32.549   11.229 -14.89097 13.22563 
1 1 1    4   41   15 o   32.653   5.5327   15.694   3.8496   19.330   4.3932   3.6668   7.9896   42.482   5.1707   22.825   9.7829 19.65625 11.06536 
1 1 1    4   41   16 o   38.669   6.7217   19.064   4.9821   19.019   6.1162   19.152   8.5891   39.958   7.9352   37.380   10.852 2.577927 13.44337 
1 1 1    4   41   17 o   34.313   6.6587   14.552   3.8805   14.482   4.1829   14.983   10.396   36.468   5.7349   32.157   12.019 4.311012 13.31732 
1 1 1    4   41   18 o   28.551   6.9906   7.5347   3.5797   6.0227   3.8376   17.661   9.9313   22.718   7.3854   34.384   11.871 -11.66627 13.98125 
1 1 1    4   41   19 o   24.722   6.7625   5.0399   3.5743   3.6203   3.8665   13.382   9.3726   19.102   7.2808   30.343   11.398 -11.24063 13.52498 
1 1 1    4   41   20 o   46.960   6.0463   24.642   5.6787   24.642   5.6787  ?   ?    46.960   6.0463  ?   ?       ?      ? 
1 1 1    4   41   21 o   48.236   3.5645   25.296   3.4165   25.549   4.6021   24.986   5.0994   48.740   4.7211   47.733   5.3416 1.006252 7.128938 
1 1 1    4   41   22 o   17.090   4.6972   2.5475   2.4070   4.0151   3.2144   0.6741   3.6317   19.017   6.7352   15.163   6.5492 3.854033 9.394459 
1 1 1    4   41   23 o   24.312   5.2183   7.2611   2.7753   6.3093   3.8938   8.2437   3.9566   22.763   7.4393   25.861   7.3198 -3.097637 10.43659 
1 1 1    4   41   24 o   37.329   6.5643   17.499   3.6767   16.923   3.9319   21.505   10.373   39.318   5.0002   35.340   12.139 3.978088 13.12869 
1 1 1    4   41   25 o   45.323   3.7933   23.270   3.3637   24.715   4.4411   21.327   5.1515   47.587   4.6664   43.060   5.9817 4.526527 7.586556 
1 1 1    4   41   26 o   28.104   5.0363   10.394   3.0091   13.985   4.1344   6.3495   4.3880   34.127   6.2937   22.080   7.8643 12.04631 10.07262 
1 1 1    4   41   27 o   21.546   4.8944   5.6055   2.5909   2.7379   3.6906   8.3921   3.6382   17.206   6.9435   25.886   6.8998 -8.680428 9.788762 
1 1 1    4   41   28 o   15.929   4.9263   1.2646   2.9827   0.7416   4.5444   1.6603   3.9534   15.857   7.0616   16.002   6.8708 -0.1445751 9.852607 
1 1 1    4   41   29 o   28.766   5.2318   11.833   3.2214   7.4352   5.0626   14.826   4.1758   22.740   8.4095   34.792   6.2262 -12.05210 10.46356 
1 1 1    4   41   30 o   22.515   5.8081   7.0519   3.3274   7.8922   5.4543   6.5538   4.1995   23.130   8.6937   21.900   7.7042 1.230705 11.61621 
1 1 1    4   41   31 o   13.869   4.6846  -3.0465   2.8544   2.2265   5.9847  -4.5992   3.2475   17.713   7.9879   10.024   4.8965 7.689517 9.369209 
1 1 1    4   42    0 o   49.705   4.9697   26.822   6.7950   26.822   6.7950   26.822   6.7950   49.705   7.0282   49.705   7.0282 -0.000000 0.000000 
1 1 1    4   42    1 o   19.592   5.7315   2.1020   3.5925   4.3465   5.7861   0.6940   4.5828   22.048   8.7726   17.135   7.3785 4.912855 11.46303 
1 1 1    4   42    2 o   21.335   5.5522   2.3698   3.7931  -4.6925   5.3656   9.4250   5.3629   14.674   6.9220   27.996   8.6829 -13.32222 11.10437 
1 1 1    4   42    3 o   27.812   6.9751   7.0348   3.9916   15.184   9.3157   5.2021   4.4177   33.570   11.507   22.054   7.8874 11.51586 13.95030 
1 1 1    4   42    4 o   45.985   4.3022   22.851   3.8965   23.408   6.0757   22.462   5.0783   46.155   6.5819   45.815   5.5421 0.3391457 8.604477 
1 1 1    4   42    5 o   17.965   5.2551   1.3852   3.1644   3.7958   4.6458  -0.7011   4.3220   20.432   7.9327   15.498   6.8946 4.934166 10.51014 
1 1 1    4   42    6 o   43.166   5.3798   27.397   4.2470   7.0497   7.1287   38.593   5.2879   25.509   9.8423   60.824   4.3469 -35.31492 10.75953 
1 1 1    4   42    7 o   25.963   5.1070   7.2470   3.0573   12.717   4.5370   2.6971   4.1379   33.326   7.0264   18.601   7.4131 14.72499 10.21395 
1 1 1    4   42    8 o   47.272   3.8329   23.925   3.6160   22.659   5.1750   25.132   5.0547   45.926   5.6341   48.618   5.1983 -2.692265 7.665838 
1 1 1    4   42    9 o   19.589   5.1532   3.3897   2.9223   0.1179   4.3899   5.9934   3.9161   16.253   7.1107   22.926   7.4605 -6.672939 10.30635 
1 1 1    4   42   10 o   22.186   5.6234   5.3190   3.2228   3.8091   4.5436   6.8477   4.5720   20.180   7.8429   24.192   8.0611 -4.011515 11.24688 
1 1 1    4   42   11 o   48.322   4.0868   25.509   3.9319   23.455   5.6400   27.451   5.4843   46.195   6.1045   50.449   5.4355 -4.253860 8.173653 
1 1 1    4   42   12 o   28.407   5.5463   8.7053   3.4836   4.1213   4.4657   15.831   5.5675   20.429   7.8136   36.385   7.8735 -15.95569 11.09251 
1 1 1    4   42   13 o   44.299   5.1464   20.985   4.2859   14.627   5.3680   32.164   7.1184   34.947   7.8696   53.650   6.6341 -18.70311 10.29276 
1 1 1    4   42   14 f   47.090   4.7216   23.630   4.2462   20.854   5.1742   29.356   7.4311   43.612   5.9321   50.569   7.3475 -6.956711 9.443253 
1 1 1    4   42   15 o   31.471   6.2052   12.955   4.0276   10.767   7.0802   14.003   4.8972   28.567   10.008   34.376   7.3388 -5.808865 12.41041 
1 1 1    4   42   16 o   40.267   5.3494   19.719   4.0002   17.321   6.5911   21.118   5.0332   36.720   9.0264   43.815   5.7437 -7.094593 10.69889 
1 1 1    4   42   17 o   31.275   6.3540   12.413   4.1145   15.001   6.5787   10.751   5.2731   33.543   9.4207   29.007   8.5290 4.535828 12.70802 
1 1 1    4   42   18 o   35.952   6.3908   16.797   4.6170   20.274   6.8234   13.862   6.2703   39.712   8.8230   32.192   9.2480 7.519642 12.78164 
1 1 1    4   42   19 o   27.795   5.3153   9.5745   3.0258   9.3813   4.2637   9.7705   4.2947   27.499   7.5331   28.091   7.5007 -0.5924244 10.63051 
1 1 1    4   42   20 o   24.238   4.9354   6.5905   3.1612  -0.2238   4.5868   12.756   4.3629   15.809   7.0659   32.666   6.8925 -16.85640 9.870870 
1 1 1    4   42   21 o   47.654   4.3587   25.700   4.1276   22.166   5.6732   29.674   6.0167   43.904   6.4609   51.404   5.8524 -7.499943 8.717458 
1 1 1    4   42   22 o   23.028   5.4496   6.0871   3.1179   10.099   4.7371   3.0205   4.1415   27.868   8.0489   18.189   7.3492 9.679058 10.89928 
1 1 1    4   42   23 o   36.134   5.1833   16.336   3.6738   13.355   5.2054   19.294   5.1858   31.743   8.1565   40.526   6.3981 -8.783371 10.36652 
1 1 1    4   42   24 o   23.756   5.3239   7.1520   2.9442   4.6538   3.9948   10.123   4.3561   19.759   7.4375   27.752   7.6195 -7.992844 10.64771 
1 1 1    4   42   25 o   41.730   4.5940   20.668   3.6907   16.802   5.0775   24.999   5.3739   36.745   7.1648   46.715   5.7518 -9.969776 9.187921 
1 1 1    4   42   26 o   25.443   5.7686   9.1676   3.3441   9.7047   4.3538   8.3949   5.2224   26.762   7.7120   24.125   8.5808 2.637098 11.53713 
1 1 1    4   42   27 o   14.833   4.5153  -0.1370   2.6306   3.9275   3.8611  -3.6580   3.5937   18.354   7.2092   11.311   5.4385 7.042832 9.030505 
1 1 1    4   42   28 o   23.661   5.6733   7.8935   3.2499   6.4353   4.6580   9.2766   4.5366   21.657   8.0550   25.664   7.9913 -4.007244 11.34654 
1 1 1    4   42   29 o   28.043   5.3225   10.869   3.1271   13.779   4.5133   8.1817   4.3369   32.219   7.1887   23.867   7.8511 8.352482 10.64501 
1 1 1    4   43    0 o   56.772   3.9785   34.452   6.2741   34.452   6.2741   34.452   6.2741   56.772   5.6264   56.772   5.6264 -0.000000 0.000000 
1 1 1    4   43    1 f   29.678   6.4184   10.704   4.1882   8.1452   5.5201   14.174   6.4292   25.956   8.8576   33.401   9.2912 -7.444752 12.83678 
1 1 1    4   43    2 o   54.333   3.6718   31.549   3.9861   33.433   5.7723   29.832   5.5111   55.901   5.1630   52.765   5.2223 3.135986 7.343676 
1 1 1    4   43    3 o   21.648   6.3446   3.2447   4.0978   2.0536   4.8213   6.3438   7.7773   18.546   7.7576   24.750   10.042 -6.203264 12.68925 
1 1 1    4   43    4 o   27.656   7.4231   7.1611   4.1800   15.765   11.527   5.8583   4.4853   32.601   12.529   22.710   7.9648 9.891171 14.84624 
1 1 1    4   43    5 o   15.714   5.0112  -1.1681   3.3700  -4.7452   5.7760   0.6780   4.1494   15.144   7.1568   16.284   7.0165 -1.139538 10.02250 
1 1 1    4   43    6 o   42.017   4.8347   19.582   4.0202   21.808   6.2531   18.014   5.2487   43.816   7.1357   40.218   6.5253 3.597919 9.669440 
1 1 1    4   43    7 o   60.169   3.1642   37.809   3.7517   29.785   5.0802   47.435   5.5643   52.978   4.7947   67.360   4.1302 -14.38206 6.328323 
1 1 1    4   43    8 o   24.657   5.2998   6.3608   2.9646   3.3168   3.7856   11.188   4.7671   18.802   7.1932   30.512   7.7851 -11.71020 10.59955 
1 1 1    4   43    9 f   15.805   4.9314  -0.5207   2.7880  -1.5626   3.3110   2.0183   5.1686   12.730   5.8081   18.881   7.9711 -6.151385 9.862707 
1 1 1    4   43   10 o   36.265   4.8124   15.107   3.3548   15.531   4.3956   14.516   5.1920   37.666   5.8350   34.865   7.6543 2.801517 9.624766 
1 1 1    4   43   11 o   19.477   5.3338   2.7611   2.8302   1.1266   3.4062   6.4052   5.0860   15.501   6.5040   23.453   8.4554 -7.952369 10.66757 
1 1 1    4   43   12 o   41.115   5.0264   20.180   3.8716   12.554   5.4560   27.915   5.4948   31.585   8.4635   50.645   5.4248 -19.06046 10.05283 
1 1 1    4   43   13 o   44.175   4.5703   22.508   3.8387   17.940   5.5243   26.773   5.3380   38.802   7.3846   49.547   5.3868 -10.74506 9.140577 
1 1 1    4   43   14 o   23.893   6.3756   6.9809   4.2937   2.6711   7.9475   8.7573   5.1024   21.534   9.4915   26.252   8.5150 -4.717991 12.75124 
1 1 1    4   43   15 o   18.604   5.1508   2.9687   2.7015   1.9033   3.3686   4.8893   4.5226   16.208   6.5976   20.999   7.9118 -4.790531 10.30166 
1 1 1    4   43   16 o   23.922   5.3665   7.2206   2.9783   8.5858   3.8081   5.0703   4.7792   26.592   7.0461   21.253   8.0964 5.338928 10.73308 
1 1 1    4   43   17 o   10.678   3.6399  -4.1790   2.3089  -4.3917   3.1566  -3.9343   3.3859   10.289   4.9792   11.067   5.3108 -0.7777729 7.279881 
1 1 1    4   43   18 o   11.674   3.9649  -5.2487   2.7109  -8.1203   3.6881  -1.8738   3.9982   9.7360   4.8420   13.611   6.2798 -3.875282 7.929764 
1 1 1    4   43   19 o   39.894   4.3751   18.192   3.4878   18.038   4.8282   18.359   5.0437   39.818   6.0629   39.970   6.3094 -0.1517258 8.750285 
1 1 1    4   43   20 o   44.900   4.8206   23.907   4.1626   19.199   5.6870   29.340   6.1091   39.248   7.5130   50.553   6.0422 -11.30533 9.641256 
1 1 1    4   43   21 o   25.726   5.2530   8.1704   2.8633   6.0331   3.6979   11.370   4.5245   21.854   7.2497   29.598   7.6038 -7.743736 10.50599 
1 1 1    4   43   22 o   28.665   5.3059   10.664   3.0922   9.4327   4.3020   11.981   4.4476   26.754   7.6518   30.575   7.3525 -3.821320 10.61178 
1 1 1    4   43   23 o   16.279   5.4936  -1.3745   3.3398  -1.4721   3.5730  -0.6987   9.3987   12.907   5.9480   19.651   9.2379 -6.743697 10.98720 
1 1 1    4   43   24 o   18.306   5.3118   3.4283   2.9962   3.0435   3.7047   4.1561   5.0945   17.282   6.9640   19.330   8.0227 -2.048250 10.62361 
1 1 1    4   43   25 o   22.121   5.5116   6.4110   2.9747   5.0825   3.7791   8.5748   4.8230   19.904   7.2774   24.338   8.2794 -4.434458 11.02311 
1 1 1    4   43   26 o   19.938   5.1089   4.4545   2.5755   2.7198   3.1937   7.6810   4.3555   16.394   6.5192   23.481   7.8679 -7.087311 10.21783 
1 1 1    4   43   27 o   23.906   5.0604   7.4652   2.6410   5.4873   3.4717   10.182   4.0688   20.381   7.0207   27.432   7.2899 -7.051762 10.12088 
1 1 1    4   44    0 o   22.015   7.8905   8.4517   6.0621   8.4517   6.0621   8.4517   6.0621   22.015   11.159   22.015   11.159 -0.000000 0.000000 
1 1 1    4   44    1 o   22.381   5.5897   4.9708   3.4894   0.4366   4.9788   9.3481   4.8919   17.214   7.5517   27.549   8.2431 -10.33474 11.17930 
1 1 1    4   44    2 o   20.440   5.5377   3.5386   3.3077   6.9025   4.9475   0.8198   4.4479   24.092   8.3731   16.788   7.2495 7.304388 11.07537 
1 1 1    4   44    3 o   19.740   5.6187   2.6632   3.5572   5.9926   5.1992  -0.2668   4.8775   22.999   8.5189   16.482   7.3286 6.516689 11.23738 
1 1 1    4   44    4 o   37.268   6.4238   17.607   4.5996   18.075   7.7622   17.354   5.7100   36.516   10.226   38.019   7.7778 -1.503174 12.84761 
1 1 1    4   44    5 o   19.440   5.4619   3.4095   3.1683   3.6002   4.2276   3.1652   4.7854   19.431   7.5624   19.450   7.8829 -0.1920319E-01 10.92382 
1 1 1    4   44    6 o   75.585   3.1423   60.142   4.7181   51.243   6.4310   70.514   6.9431   69.380   4.6346   81.789   4.2446 -12.40824 6.284550 
1 1 1    4   44    7 o   60.289   3.2799   38.472   3.9339   36.174   5.2474   41.420   5.9444   58.362   4.4956   62.217   4.7772 -3.854755 6.559861 
1 1 1    4   44    8 f   14.839   5.0509  -5.7973   4.2210  -9.3139   7.5437  -4.1944   5.0929   15.501   7.5517   14.178   6.7095 1.323153 10.10174 
1 1 1    4   44    9 o   24.784   6.6740   7.1796   4.2134   8.7011   8.2285   6.6390   4.9052   26.116   10.439   23.451   8.3187 2.665384 13.34799 
1 1 1    4   44   10 o   35.107   6.7637   16.301   4.5784   17.508   8.6979   15.839   5.3848   34.229   11.119   35.986   7.7051 -1.756485 13.52740 
1 1 1    4   44   11 o   30.626   6.9379   12.987   4.6868   12.877   8.3589   13.037   5.6602   29.599   10.823   31.652   8.6833 -2.052635 13.87589 
1 1 1    4   44   12 o   35.048   5.2709   13.781   3.4268   11.052   4.1572   19.567   6.0529   30.305   6.9956   39.792   7.8861 -9.486813 10.54178 
1 1 1    4   44   13 o   46.846   5.3093   27.135   4.6380   31.942   6.2208   21.119   6.9594   53.424   5.8221   40.267   8.8801 13.15693 10.61851 
1 1 1    4   44   14 o   14.226   4.5957  -2.7862   2.7826  -5.1716   3.4053   2.0067   4.8270   10.430   5.0798   18.022   7.6600 -7.591770 9.191361 
1 1 1    4   44   15 o   35.566   5.5617   15.074   3.5922   13.875   4.2758   17.951   6.6227   34.420   6.4497   36.713   9.0626 -2.293110 11.12336 
1 1 1    4   44   16 o   36.463   4.5609   14.789   3.1848   11.303   4.0563   20.393   5.1423   30.619   6.8026   42.308   6.0773 -11.68904 9.121872 
1 1 1    4   44   17 o   31.047   5.4510   12.590   3.3912   14.084   4.4667   10.556   5.2103   34.151   6.7807   27.944   8.5367 6.207035 10.90195 
1 1 1    4   44   18 o   38.000   4.4541   17.067   3.2832   17.260   4.4262   16.831   4.8955   38.889   5.6909   37.111   6.8533 1.777882 8.908108 
1 1 1    4   44   19 o   37.685   4.6044   16.568   3.3095   11.675   4.3378   23.383   5.1195   30.235   7.2552   45.135   5.6714 -14.89985 9.208788 
1 1 1    4   44   20 o   16.920   4.8308   1.5670   2.8234  -2.3171   4.0393   5.2775   3.9480   13.133   6.1502   20.708   7.4512 -7.575349 9.661577 
1 1 1    4   44   21 o   31.142   4.8890   12.459   3.0540   15.398   4.1406   8.9520   4.5228   36.594   5.6575   25.690   7.9751 10.90386 9.778014 
1 1 1    4   44   22 o   30.757   6.8260   12.918   3.8123   11.562   4.1385   20.513   9.7964   29.866   7.0360   31.648   11.699 -1.781847 13.65210 
1 1 1    4   44   23 o   16.790   4.9611   2.3604   2.8522   3.8657   3.9423   0.7071   4.1315   18.334   7.2581   15.245   6.7653 3.089026 9.922179 
1 1 1    4   44   24 o   30.637   5.2068   12.062   3.0731   10.829   3.8655   14.180   5.0663   29.133   6.7592   32.140   7.9218 -3.006882 10.41356 
1 1 1    4   44   25 o   21.448   5.2998   5.9413   2.8295   3.8930   3.6803   8.9023   4.4249   18.039   7.0487   24.857   7.9164 -6.818373 10.59967 
1 1 1    4   45    0 o   15.147   6.3702   3.4914   4.6750   3.4914   4.6750   3.4914   4.6750   15.147   9.0088   15.147   9.0088 -0.000000 0.000000 
1 1 1    4   45    1 o   32.854   5.9087   12.839   3.9712   20.259   6.4021   8.1983   5.0630   40.301   8.2275   25.406   8.4829 14.89479 11.81743 
1 1 1    4   45    2 o   38.670   5.6557   18.558   4.2269   19.566   5.8677   17.470   6.0942   40.186   7.5779   37.155   8.3978 3.030815 11.31139 
1 1 1    4   45    3 o   64.807   3.4721   45.484   4.4871   44.206   6.5328   46.625   6.1738   63.725   5.1257   65.888   4.6850 -2.163162 6.944263 
1 1 1    4   45    4 o   21.937   6.2370   5.1207   4.1882   5.5880   5.7072   4.5753   6.1655   22.300   8.7630   21.574   8.8775 0.7259693 12.47398 
1 1 1    4   45    5 o   47.021   4.6273   25.144   4.2274   26.328   6.8612   24.420   5.3672   47.201   7.2682   46.842   5.7290 0.3583031 9.254618 
1 1 1    4   45    6 o   44.950   5.1420   24.677   4.2856   20.928   6.7670   27.188   5.5377   40.382   8.6310   49.519   5.5916 -9.136902 10.28392 
1 1 1    4   45    7 o   43.320   4.8988   22.955   3.9067   16.582   5.8917   27.956   5.2192   36.076   8.3282   50.564   5.1610 -14.48770 9.797631 
1 1 1    4   45    8 o   20.882   5.4660   4.1414   3.2526   0.7134   4.4001   8.2711   4.8294   16.332   7.1323   25.433   8.2850 -9.101875 10.93207 
1 1 1    4   45    9 o   54.374   4.9562   32.119   5.3899   32.119   5.3899  ?   ?    54.374   4.9562  ?   ?       ?      ? 
1 1 1    4   45   10 o   18.741   5.4512   2.9331   3.1467   2.9292   3.8315   2.9411   5.5153   17.953   7.1402   19.529   8.2390 -1.576311 10.90243 
1 1 1    4   45   11 o   23.667   5.9942   5.9194   3.1527   4.6073   3.5896   10.347   6.5937   20.054   7.1159   27.280   9.6480 -7.225761 11.98837 
1 1 1    4   45   12 o   44.115   4.7710   23.310   3.9675   18.180   5.7588   27.945   5.4737   38.103   7.8256   50.126   5.4599 -12.02255 9.542073 
1 1 1    4   45   13 o   23.084   5.7690   6.6011   3.6577   2.2939   5.5311   9.9487   4.8761   18.717   8.0833   27.451   8.2331 -8.733774 11.53792 
1 1 1    4   45   14 o   25.747   5.9275   9.0109   3.5255   8.0836   5.4274   9.6877   4.6369   24.407   8.7410   27.088   8.0086 -2.680946 11.85505 
1 1 1    4   45   15 o   21.103   5.6297   5.1562   3.2910   7.8842   5.0195   3.0993   4.3587   24.038   8.4261   18.169   7.4682 5.868998 11.25940 
1 1 1    4   45   16 o   16.749   4.9781   0.7861   3.1990  -4.4021   4.7506   5.0907   4.3271   13.080   6.2800   20.419   7.7257 -7.338916 9.956188 
1 1 1    4   45   17 o   21.874   5.3222   6.0162   2.8872   7.6571   4.0781   4.3672   4.0883   24.247   7.5820   19.501   7.4711 4.745638 10.64444 
1 1 1    4   45   18 o   46.351   3.9249   24.495   3.6197   21.595   5.0384   27.589   5.2036   43.223   5.8284   49.479   5.2584 -6.256500 7.849897 
1 1 1    4   45   19 o   18.482   4.9728   3.5108   2.7605   6.5427   3.9171   0.5193   3.8909   22.132   7.4615   14.832   6.5759 7.299961 9.945676 
1 1 1    4   45   20 o   28.787   5.3139   11.174   3.0896   11.081   4.2454   11.278   4.5048   28.848   7.3386   28.726   7.6873 0.1224632 10.62781 
1 1 1    4   45   21 o   36.713   6.6901   20.113   4.1686   19.629   4.5208   22.855   10.772   41.124   5.4964   32.301   12.199 8.823460 13.38011 
1 1 1    4   45   22 o   23.473   5.1148   7.1726   3.1612   1.5204   4.5729   12.345   4.3748   16.381   7.2113   30.565   7.2555 -14.18480 10.22961 
1 1 1    4   45   23 o   29.301   5.3100   11.597   3.2114   8.0066   4.2551   16.349   4.8950   23.565   7.7767   35.036   7.2324 -11.47097 10.62004 
1 1 1    4   46    0 o   35.221   8.4823   18.630   7.5616   18.630   7.5616   18.630   7.5616   35.221   11.996   35.221   11.996 -0.000000 0.000000 
1 1 1    4   46    1 o   28.148   7.1469   11.080   5.0919   9.2706   6.7161   13.527   7.8090   26.126   9.6811   30.170   10.516 -4.044197 14.29385 
1 1 1    4   46    2 o   25.762   7.6857   7.9933   6.1157   12.012   12.171   6.6359   7.0735   27.923   12.024   23.600   9.5762 4.322599 15.37146 
1 1 1    4   46    3 o   36.669   6.2878   17.534   4.2918   17.156   5.1139   18.434   7.8926   37.842   7.0202   35.496   10.434 2.346058 12.57565 
1 1 1    4   46    4 o   64.337   3.5582   45.619   4.5064   37.407   6.4134   53.627   6.3333   57.998   5.5289   70.676   4.4805 -12.67777 7.116489 
1 1 1    4   46    5 o   37.021   5.4583   18.200   3.8850   22.084   4.9828   12.178   6.2042   44.466   5.6029   29.576   9.3692 14.89018 10.91669 
1 1 1    4   46    6 o   64.695   4.6279   46.926   5.8794   38.711   7.5265   59.787   9.4172   57.728   6.5190   71.663   6.5705 -13.93478 9.255739 
1 1 1    4   46    7 o   33.860   5.9029   13.899   3.7743   11.562   4.5549   19.017   6.7419   30.285   7.5403   37.435   9.0841 -7.150347 11.80582 
1 1 1    4   46    8 o   19.172   5.6624   2.9153   3.5566   1.4965   4.5436   5.1601   5.7152   16.981   7.3299   21.362   8.6326 -4.381182 11.32473 
1 1 1    4   46    9 o   59.430   3.7967   38.964   4.4735   33.057   5.9506   46.642   6.7841   54.181   5.4913   64.678   5.2445 -10.49629 7.593386 
1 1 1    4   46   10 o   60.967   3.7361   40.681   4.4755   31.820   5.8930   52.758   6.8797   52.944   5.5652   68.989   4.9861 -16.04412 7.472156 
1 1 1    4   46   11 o   51.969   4.6172   32.288   4.7599   28.226   6.7184   36.382   6.7447   48.065   6.9889   55.874   6.0357 -7.808716 9.234403 
1 1 1    4   46   12 o   60.830   3.5303   40.986   4.2776   38.555   5.7433   44.014   6.4102   58.969   4.8697   62.692   5.1125 -3.722641 7.060614 
1 1 1    4   46   13 f   29.220   5.1254   10.245   3.0589   6.4687   3.9323   16.030   4.8675   22.455   7.4760   35.986   7.0134 -13.53093 10.25073 
1 1 1    4   46   14 o   41.828   4.2914   20.271   3.5818   18.602   4.9055   22.176   5.2420   39.918   6.1445   43.738   5.9925 -3.819916 8.582829 
1 1 1    4   46   15 o   27.322   5.6566   9.9635   3.2158   9.0892   4.0758   11.405   5.2342   26.280   7.4263   28.364   8.5346 -2.083929 11.31328 
1 1 1    4   46   16 o   16.847   4.9649   2.1865   2.8798   4.4324   4.0998  -0.0008   4.0461   19.126   7.4466   14.569   6.5689 4.557576 9.929825 
1 1 1    4   46   17 o   40.157   5.5749   21.645   4.2979   20.896   5.7825   22.569   6.4242   39.819   7.5351   40.495   8.2183 -0.6764793 11.14981 
1 1 1    4   46   18 o   41.301   4.8267   21.503   3.8025   20.000   5.7990   22.637   5.0363   38.715   7.7631   43.888   5.7377 -5.172729 9.653343 
1 1 1    4   46   19 o   22.172   4.8165   5.7386   3.2062  -3.0034   4.9437   12.084   4.2120   13.828   6.5755   30.517   7.0397 -16.68853 9.632952 
1 1 1    4   46   20 o   34.675   8.2299   24.539   7.2294   15.767   9.7446   35.277   10.782   26.998   11.144   42.351   12.114 -15.35293 16.45975 
1 1 1    4   47    0 o   32.408   7.9557   16.142   6.5706   16.142   6.5706   16.142   6.5706   32.408   11.251   32.408   11.251 -0.000000 0.000000 
1 1 1    4   47    1 o   24.140   6.1302   7.5573   3.8126   4.8706   4.9852   11.343   5.9176   20.419   8.1371   27.860   9.1710 -7.441345 12.26046 
1 1 1    4   47    2 o   46.672   4.6724   26.659   3.9717   28.344   5.0018   23.784   6.5342   50.506   4.9517   42.838   7.9250 7.668865 9.344749 
1 1 1    4   47    3 o   23.816   6.0899   8.0483   3.8781   9.4793   4.6808   4.9155   6.9256   26.421   8.0953   21.210   9.1001 5.210775 12.17973 
1 1 1    4   47    4 o   35.093   6.7758   18.176   4.8779   17.905   6.5975   18.503   7.2445   35.288   9.2396   34.898   9.9133 0.3893394 13.55153 
1 1 1    4   47    5 o   52.300   3.9755   30.793   4.1173   27.579   5.3807   35.335   6.3955   49.248   5.4628   55.351   5.7772 -6.102993 7.950995 
1 1 1    4   47    6 o   16.584   5.5220  -1.3559   3.9366  -1.5589   4.4555  -0.6337   8.4048   14.270   6.6010   18.898   8.8541 -4.628243 11.04393 
1 1 1    4   47    7 o   39.800   7.1450   22.317   5.3133   19.936   6.2984   28.193   9.8949   38.611   8.3910   40.990   11.567 -2.378998 14.29006 
1 1 1    4   47    8 o   55.800   6.2199   37.500   5.3030   34.890   5.8952   48.566   12.139   55.734   5.2887   55.866   11.260 -0.1322250 12.43974 
1 1 1    4   47    9 o   30.254   6.4065   14.254   4.0479   14.979   4.3658   9.8132   10.805   35.310   6.4193   25.198   11.089 10.11184 12.81298 
1 1 1    4   47   10 o   26.396   6.8787   10.515   4.5640   10.255   5.3234   11.237   8.8668   26.823   8.6972   25.969   10.659 0.8536339 13.75731 
1 1 1    4   47   11 o   38.125   6.6855   18.475   4.1437   16.549   4.5407   28.063   10.133   37.354   6.0779   38.897   11.910 -1.542568 13.37095 
1 1 1    4   47   12 o   21.172   6.0448   5.1503   3.6157   3.4535   4.2688   9.4579   6.8017   18.056   7.4010   24.288   9.5593 -6.232672 12.08951 
1 1 1    4   47   13 o   32.053   6.7063   15.180   4.0294   14.331   4.4376   19.170   9.6177   33.548   6.8508   30.558   11.531 2.989773 13.41253 
1 1 1    4   47   14 o   10.362   5.0257  -4.2100   3.2634  -4.2100   3.2634  ?   ?    10.362   5.0257  ?   ?       ?      ? 
1 1 1    4   47   15 o   30.370   6.6194   14.361   4.0567   14.163   4.4335   15.382   10.056   33.364   6.8792   27.376   11.311 5.987736 13.23877 
1 1 1    4   47   16 o   21.064   6.3621   4.8567   3.8323   3.7870   4.2200   9.8880   9.1522   18.308   7.4099   23.820   10.344 -5.511784 12.72414 
1 1 1    4   47   17 o   23.955   6.0420   9.1484   3.7504   9.9881   4.2887   6.4196   7.7317   26.678   7.6431   21.232   9.3597 5.446077 12.08392 
1 1 1    4   48    0 o   8.4551   4.3201  -5.8404   4.7152  -5.8404   4.7152  -5.8404   4.7152   8.4551   6.1096   8.4551   6.1096 -0.000000 0.000000 
1 1 1    4   48    1 o   23.165   5.8654   7.1637   3.6169   10.653   5.2485   4.0079   4.9913   27.113   8.6203   19.217   7.9562 7.896296 11.73074 
1 1 1    4   48    2 o   20.193   5.7348   4.3711   3.6029   7.9753   5.5267   1.7073   4.7514   23.482   8.7660   16.904   7.3966 6.578108 11.46966 
1 1 1    4   48    3 o   29.705   6.0585   12.337   3.8052   16.161   5.9078   9.6257   4.9746   33.546   8.7247   25.865   8.4085 7.681370 12.11707 
1 1 1    4   48    4 o   25.043   6.4403   9.8627   4.2991   7.6062   7.2411   11.091   5.3426   22.701   9.5019   27.385   8.6963 -4.684664 12.88068 
1 1 1    4   48    5 o   34.380   6.4214   17.684   4.4969   18.564   6.1501   16.672   6.5920   36.059   8.6301   32.700   9.5110 3.359123 12.84283 
1 1 1    4   48    6 o   23.279   6.0697   8.0068   3.7946   9.1472   5.0563   6.5363   5.7414   24.927   8.4774   21.631   8.6889 3.295912 12.13932 
1 1 1    4   48    7 o   38.376   5.6632   20.399   4.3098   14.310   6.0949   26.489   6.0951   30.416   9.2213   46.336   6.5770 -15.91962 11.32649 
1 1 1    4   48    8 o   49.228   5.3675   32.230   4.8928   23.826   7.1155   39.767   6.7388   40.442   9.0282   58.014   5.8080 -17.57149 10.73499 
1 1 1    4   48    9 o   49.734   5.0187   31.548   4.7651   26.169   6.8101   36.708   6.6700   43.999   8.0376   55.469   6.0123 -11.47044 10.03746 
1 1 1    4   48   10 o   43.760   4.6966   23.524   4.1001   21.626   5.5882   25.737   6.0344   41.805   6.6836   45.715   6.6000 -3.910213 9.393170 
1 1 1    4   48   11 o   21.153   5.4000   5.6334   3.0510   3.0666   4.1440   8.6717   4.5086   17.536   7.2541   24.771   8.0012 -7.235718 10.80002 
1 1 1    4   48   12 o   41.748   4.6093   21.024   3.5033   11.731   4.6198   33.600   5.3743   29.104   7.7831   54.392   4.9403 -25.28830 9.218651 
1 1 1    4   48   13 f   17.943   5.0667   3.0174   2.9094   0.1208   3.9207   6.5671   4.3403   14.315   6.4597   21.571   7.8076 -7.256704 10.13345 
1 1 1    4   49    0 f   14.484   6.1559   3.5491   4.4422   3.5491   4.4422   3.5491   4.4422   14.484   8.7058   14.484   8.7058 -0.000000 0.000000 
1 1 1    4   49    1 o   29.527   5.4219   11.892   3.3411   8.4567   4.6271   15.635   4.8296   24.347   8.1095   34.707   7.1989 -10.36051 10.84384 
1 1 1    4   49    2 o   39.456   4.7787   19.454   3.6426   19.329   4.8284   19.619   5.5495   40.231   6.0007   38.681   7.4389 1.550903 9.557500 
1 1 1    4   49    3 o   16.767   5.1201   0.5269   3.3210   5.7108   5.0357  -3.4629   4.4178   20.716   8.2024   12.818   6.1303 7.898203 10.24015 
1 1 1    4   49    4 o   50.562   5.0461   32.032   4.7784   22.792   6.4127   43.567   7.1649   40.689   8.1678   60.435   5.9278 -19.74525 10.09221 
1 1 1    4   49    5 o   17.394   5.4211   2.0896   3.6661   1.3039   4.9610   3.0350   5.4416   16.528   7.3687   18.260   7.9534 -1.731987 10.84223 
1 1 1    4   49    6 o   36.076   5.6115   17.902   3.8896   17.576   5.0495   18.378   6.0994   36.710   7.1322   35.441   8.6654 1.268299 11.22308 
1 1 1    4   49    7 o   17.610   5.3262   1.2456   4.0116  -8.8217   6.7229   6.8122   4.9991   13.586   6.7154   21.634   8.2692 -8.047328 10.65249 
1 1 1    4   49    8 o   20.404   6.0338   5.6757   4.1900   3.6401   6.0263   7.5807   5.8296   18.728   8.2584   22.080   8.7991 -3.351910 12.06755 
1 1 1    5    0    0 o  512.403   6.4511  2631.43   93.429  2631.43   93.429  2631.43   93.429  512.403   9.1232  512.403   9.1232 -0.000000 0.000000 
1 1 1    5    0    1 o  379.555   3.5306  1442.48   37.887  1442.48   37.887  1442.48   37.887  379.555   4.9930  379.555   4.9930 -0.000000 0.000000 
1 1 1    5    0    2 o  388.792   3.5643  1513.56   39.180  1513.56   39.180  1513.56   39.180  388.792   5.0406  388.792   5.0406 -0.000000 0.000000 
1 1 1    5    0    3 o   28.350   1.7505   8.2212   1.3833   8.2212   1.3833   8.2212   1.3833   28.350   2.4756   28.350   2.4756 -0.000000 0.000000 
1 1 1    5    0    4 o  130.889   1.9119  171.578   7.0712  171.578   7.0712  171.578   7.0712  130.889   2.7038  130.889   2.7038 -0.000000 0.000000 
1 1 1    5    0    5 o  225.008   2.4619  506.832   15.659  506.832   15.659  506.832   15.659  225.008   3.4816  225.008   3.4816 -0.000000 0.000000 
1 1 1    5    0    6 o   16.107   2.3330   2.8953   0.9400   2.8953   0.9400   2.8953   0.9400   16.107   3.2993   16.107   3.2993 -0.000000 0.000000 
1 1 1    5    0    7 o   4.1434   1.9373  -0.0871   0.5659  -0.0871   0.5659  -0.0871   0.5659   4.1434   2.7398   4.1434   2.7398 -0.000000 0.000000 
1 1 1    5    0    8 o  333.438   3.5977  1113.10   33.913  1113.10   33.913  1113.10   33.913  333.438   5.0880  333.438   5.0880 -0.000000 0.000000 
1 1 1    5    0    9 o   13.783   2.9237   2.3474   0.9914   2.3474   0.9914   2.3474   0.9914   13.783   4.1348   13.783   4.1348 -0.000000 0.000000 
1 1 1    5    0   10 o  350.035   4.6860  1227.23   46.356  1227.23   46.356  1227.23   46.356  350.035   6.6270  350.035   6.6270 -0.000000 0.000000 
1 1 1    5    0   11 o  374.276   4.9643  1403.10   52.512  1403.10   52.512  1403.10   52.512  374.276   7.0206  374.276   7.0206 -0.000000 0.000000 
1 1 1    5    0   12 o   8.4917   3.7603   0.4693   1.8158   0.4693   1.8158   0.4693   1.8158   8.4917   5.3178   8.4917   5.3178 -0.000000 0.000000 
1 1 1    5    0   13 o  726.441   12.598  5305.78  258.513  5305.78  258.513  5305.78  258.513  726.441   17.817  726.441   17.817 -0.000000 0.000000 
1 1 1    5    0   14 o   30.238   5.0880   10.557   3.7737   10.557   3.7737   10.557   3.7737   30.238   7.1955   30.238   7.1955 -0.000000 0.000000 
1 1 1    5    0   15 o  221.044   3.4773  489.491   21.717  489.491   21.717  489.491   21.717  221.044   4.9177  221.044   4.9177 -0.000000 0.000000 
1 1 1    5    0   16 o  752.691   9.1915  5685.27  195.550  5685.27  195.550  5685.27  195.550  752.691   12.999  752.691   12.999 -0.000000 0.000000 
1 1 1    5    0   17 o  532.625   6.6946  2843.74  100.783  2843.74  100.783  2843.74  100.783  532.625   9.4677  532.625   9.4677 -0.000000 0.000000 
1 1 1    5    0   18 o  102.629   2.6935  105.791   7.7952  105.791   7.7952  105.791   7.7952  102.629   3.8092  102.629   3.8092 -0.000000 0.000000 
1 1 1    5    0   19 o  234.517   3.6061  551.165   23.894  551.165   23.894  551.165   23.894  234.517   5.0998  234.517   5.0998 -0.000000 0.000000 
1 1 1    5    0   20 o   47.329   3.0190   22.955   3.9794   22.955   3.9794   22.955   3.9794   47.329   4.2695   47.329   4.2695 -0.000000 0.000000 
1 1 1    5    0   21 o   76.451   2.5930   58.879   5.5794   58.879   5.5794   58.879   5.5794   76.451   3.6670   76.451   3.6670 -0.000000 0.000000 
1 1 1    5    0   22 o  226.572   3.5430  514.734   22.681  514.734   22.681  514.734   22.681  226.572   5.0106  226.572   5.0106 -0.000000 0.000000 
1 1 1    5    0   23 o   12.249   4.9699   1.9550   2.6922   1.9550   2.6922   1.9550   2.6922   12.249   7.0285   12.249   7.0285 -0.000000 0.000000 
1 1 1    5    0   24 f   60.989   2.8520   37.715   4.8758   37.715   4.8758   37.715   4.8758   60.989   4.0333   60.989   4.0333 -0.000000 0.000000 
1 1 1    5    0   26 o  160.065   4.2752  257.940   19.295  257.940   19.295  257.940   19.295  160.065   6.0460  160.065   6.0460 -0.000000 0.000000 
1 1 1    5    0   27 o  200.349   4.7521  403.971   26.863  403.971   26.863  403.971   26.863  200.349   6.7205  200.349   6.7205 -0.000000 0.000000 
1 1 1    5    0   28 o  122.592   2.8991  150.968   10.028  150.968   10.028  150.968   10.028  122.592   4.0999  122.592   4.0999 -0.000000 0.000000 
1 1 1    5    0   29 o   15.072   6.5401   2.0622   5.2466   2.0622   5.2466   2.0622   5.2466   15.072   9.2490   15.072   9.2490 -0.000000 0.000000 
1 1 1    5    0   30 o  125.605   4.2645  159.338   15.076  159.338   15.076  159.338   15.076  125.605   6.0310  125.605   6.0310 -0.000000 0.000000 
1 1 1    5    0   31 o  254.106   3.8363  648.309   27.544  648.309   27.544  648.309   27.544  254.106   5.4253  254.106   5.4253 -0.000000 0.000000 
1 1 1    5    0   32 o   7.6799   3.8042  -2.5903   2.9279  -2.5903   2.9279  -2.5903   2.9279   7.6799   5.3800   7.6799   5.3800 -0.000000 0.000000 
1 1 1    5    0   33 o   60.437   3.1412   37.209   5.3117   37.209   5.3117   37.209   5.3117   60.437   4.4423   60.437   4.4423 -0.000000 0.000000 
1 1 1    5    0   34 o   73.830   2.9148   55.162   6.0470   55.162   6.0470   55.162   6.0470   73.830   4.1221   73.830   4.1221 -0.000000 0.000000 
1 1 1    5    0   35 o   40.663   3.5960   16.778   4.1882   16.778   4.1882   16.778   4.1882   40.663   5.0855   40.663   5.0855 -0.000000 0.000000 
1 1 1    5    0   36 f   72.739   2.9794   53.672   6.0868   53.672   6.0868   53.672   6.0868   72.739   4.2134   72.739   4.2134 -0.000000 0.000000 
1 1 1    5    0   37 o   30.900   4.9042   10.973   3.7351   10.973   3.7351   10.973   3.7351   30.900   6.9356   30.900   6.9356 -0.000000 0.000000 
1 1 1    5    0   38 o   36.264   3.0340   13.778   3.0387   13.778   3.0387   13.778   3.0387   36.264   4.2907   36.264   4.2907 -0.000000 0.000000 
1 1 1    5    0   39 o   54.699   2.3567   30.377   3.6181   30.377   3.6181   30.377   3.6181   54.699   3.3328   54.699   3.3328 -0.000000 0.000000 
1 1 1    5    0   40 o  100.878   2.2839  102.533   6.5019  102.533   6.5019  102.533   6.5019  100.878   3.2299  100.878   3.2299 -0.000000 0.000000 
1 1 1    5    0   41 o   72.163   2.2887   52.647   4.6512   52.647   4.6512   52.647   4.6512   72.163   3.2367   72.163   3.2367 -0.000000 0.000000 
1 1 1    5    0   42 o   37.278   3.0985   14.617   3.1908   14.617   3.1908   14.617   3.1908   37.278   4.3819   37.278   4.3819 -0.000000 0.000000 
1 1 1    5    0   43 o   56.058   2.4725   32.049   3.8888   32.049   3.8888   32.049   3.8888   56.058   3.4966   56.058   3.4966 -0.000000 0.000000 
1 1 1    5    0   44 o   8.7383   3.9894   0.1878   2.2231   0.1878   2.2231   0.1878   2.2231   8.7383   5.6419   8.7383   5.6419 -0.000000 0.000000 
1 1 1    5    0   45 o   59.731   3.0012   36.756   5.0189   36.756   5.0189   36.756   5.0189   59.731   4.2444   59.731   4.2444 -0.000000 0.000000 
1 1 1    5    0   46 o   40.852   2.7179   17.380   3.0887   17.380   3.0887   17.380   3.0887   40.852   3.8436   40.852   3.8436 -0.000000 0.000000 
1 1 1    5    0   47 o   15.688   4.9397   3.7073   2.3063   3.7073   2.3063   3.7073   2.3063   15.688   6.9858   15.688   6.9858 -0.000000 0.000000 
1 1 1    5    0   48 o   12.503   5.1275   2.2446   2.9079   2.2446   2.9079   2.2446   2.9079   12.503   7.2514   12.503   7.2514 -0.000000 0.000000 
1 1 1    5    0   49 o   11.802   4.8650   1.9695   2.6393   1.9695   2.6393   1.9695   2.6393   11.802   6.8801   11.802   6.8801 -0.000000 0.000000 
1 1 1    5    0   50 o   14.931   5.7369   3.6511   3.3672   3.6511   3.3672   3.6511   3.3672   14.931   8.1132   14.931   8.1132 -0.000000 0.000000 
1 1 1    5    0   51 o   64.411   2.9091   43.223   5.2554   43.223   5.2554   43.223   5.2554   64.411   4.1141   64.411   4.1141 -0.000000 0.000000 
1 1 1    5    0   52 o   9.7599   4.2473   1.0839   2.2256   1.0839   2.2256   1.0839   2.2256   9.7599   6.0066   9.7599   6.0066 -0.000000 0.000000 
1 1 1    5    0   53 o   14.871   5.5511   3.7524   3.0811   3.7524   3.0811   3.7524   3.0811   14.871   7.8504   14.871   7.8504 -0.000000 0.000000 
1 1 1    5    0   54 o   50.174   3.4849   27.476   4.8582   27.476   4.8582   27.476   4.8582   50.174   4.9283   50.174   4.9283 -0.000000 0.000000 
1 1 1    5    0   55 o   22.872   4.0925   6.5329   2.2862   6.5329   2.2862   6.5329   2.2862   22.872   5.7877   22.872   5.7877 -0.000000 0.000000 
1 1 1    5    1    0 o  108.177   1.8212  117.245   5.5654  117.245   5.5654  117.245   5.5654  108.177   2.5756  108.177   2.5756 -0.000000 0.000000 
1 1 1    5    1    1 o   29.232   1.7039   8.5810   0.9906   9.6201   1.4001   7.5395   1.4017   31.011   2.2574   27.453   2.5529 3.558649 3.407813 
1 1 1    5    1    2 o  259.793   2.6726  675.552   13.886  683.316   19.638  667.787   19.637  261.287   3.7578  258.298   3.8013 2.988739 5.345178 
1 1 1    5    1    3 o   76.143   1.7265   58.058   2.6254   61.564   3.7099   54.541   3.7159   78.449   2.3645   73.837   2.5163 4.612091 3.452925 
1 1 1    5    1    4 o  282.990   2.8439  801.637   16.096  799.711   22.760  803.565   22.766  282.649   4.0262  283.330   4.0176 -0.6809692 5.687802 
1 1 1    5    1    5 o  302.529   2.9541  916.185   17.874  923.529   25.277  908.842   25.277  303.743   4.1610  301.316   4.1944 2.427399 5.908184 
1 1 1    5    1    6 o  404.859   3.7194  1641.45   30.116  1640.72   42.592  1642.18   42.591  404.768   5.2612  404.950   5.2587 -0.1812439 7.438744 
1 1 1    5    1    7 o  376.105   4.0322  1416.57   30.330  1403.79   42.886  1429.36   42.899  374.405   5.7273  377.804   5.6774 -3.399231 8.064378 
1 1 1    5    1    8 o  224.552   2.8018  504.586   12.580  491.786   17.784  517.406   17.798  221.699   4.0108  227.404   3.9134 -5.704681 5.603656 
1 1 1    5    1    9 o  766.964   7.0817  5889.91  107.597  5968.28  164.347  5831.11  142.344  771.275   10.654  762.652   9.3321 8.622314 14.16339 
1 1 1    5    1   10 o  463.867   5.3022  2155.97   48.187  2148.63   76.166  2160.87   62.222  463.142   8.2228  464.591   6.6964 -1.449097 10.60450 
1 1 1    5    1   11 o  357.378   4.2925  1273.73   30.115  1301.70   47.600  1255.06   38.886  360.611   6.5999  354.146   5.4901 6.465027 8.584909 
1 1 1    5    1   12 o  152.939   3.2459  237.841   7.8885  227.731   17.603  240.381   8.8240  150.850   5.8347  155.028   2.8459 -4.178101 6.491783 
1 1 1    5    1   13 o  168.685   3.6832  283.812   11.722  281.996   14.343  287.464   20.342  167.892   4.2715  169.478   6.0014 -1.585373 7.366315 
1 1 1    5    1   14 o  445.470   7.0547  1994.49   59.160  1973.73  102.506  2004.86   72.443  443.542   11.555  447.397   8.0961 -3.855164 14.10933 
1 1 1    5    1   15 o  750.431   9.1802  5657.93  137.769  5747.54  194.857  5568.36  194.812  756.400   12.881  744.462   13.084 11.93781 18.36035 
1 1 1    5    1   16 o  410.832   5.3676  1690.91   44.101  1670.61   62.383  1711.19   62.354  408.362   7.6382  413.301   7.5434 -4.939484 10.73521 
1 1 1    5    1   17 o  190.942   3.1983  364.860   12.212  371.574   17.278  358.156   17.264  192.699   4.4830  189.186   4.5627 3.513412 6.396581 
1 1 1    5    1   18 o  332.013   4.5298  1104.14   30.078  1098.82   42.553  1109.46   42.521  331.211   6.4239  332.814   6.3882 -1.602722 9.059502 
1 1 1    5    1   19 o   53.807   2.8018   29.092   2.9978   25.532   4.2428   32.642   4.2363   50.504   4.2005   57.111   3.7089 -6.607082 5.603551 
1 1 1    5    1   20 o  346.443   5.7657  1213.07   37.531  1228.69   45.968  1181.84   64.998  350.059   6.5658  342.827   9.4797 7.232422 11.53140 
1 1 1    5    1   21 o  321.336   4.4348  1035.63   28.500  1044.44   40.324  1026.84   40.288  322.704   6.2478  319.968   6.2956 2.736725 8.869573 
1 1 1    5    1   22 o   23.820   4.2093   6.0769   1.9736   4.9517   3.2433   6.7386   2.4871   22.154   6.7287   25.485   5.0592 -3.330894 8.418527 
1 1 1    5    1   23 o  129.396   2.8204  167.721   7.2970  162.582   10.288  172.924   10.351  127.398   4.0378  131.393   3.9390 -3.995010 5.640864 
1 1 1    5    1   24 o   68.955   3.2494   47.808   4.2473   47.185   7.2520   48.134   5.2401   68.586   5.2868   69.324   3.7794 -0.7376328 6.498760 
1 1 1    5    1   25 o   89.583   3.7616   0.0000   0.0000  ?   ?    80.393   6.7395  ?   ?    89.583   3.7616      ?      ? 
1 1 1    5    1   26 o  125.002   5.7307   0.0000   0.0000  ?   ?   156.958   14.327  ?   ?   125.002   5.7307      ?      ? 
1 1 1    5    1   27 o  323.366   5.5187  1058.35   33.591  1066.54   41.169  1042.03   58.099  325.700   6.3201  321.032   9.0487 4.668304 11.03734 
1 1 1    5    1   28 o   88.925   4.0152   79.256   7.1410   79.256   7.1410  ?   ?    88.925   4.0152  ?   ?       ?      ? 
1 1 1    5    1   29 o   92.952   5.8759   86.871   10.924   86.871   10.924  ?   ?    92.952   5.8759  ?   ?       ?      ? 
1 1 1    5    1   30 o  125.921   4.1908  159.485   10.553  163.030   15.017  156.026   14.833  127.307   5.8979  124.535   5.9554 2.772018 8.381656 
1 1 1    5    1   31 o   96.616   3.5060   91.612   6.3828  100.135   11.294   87.612   7.7367   99.776   5.6598   93.455   4.1392 6.320763 7.011923 
1 1 1    5    1   32 o   40.529   3.8591   16.540   3.1274   16.094   4.4123   16.990   4.4335   39.977   5.5185   41.082   5.3959 -1.104298 7.718133 
1 1 1    5    1   33 o   47.636   3.3806   22.757   3.2121   20.524   4.4189   25.259   4.6772   45.159   4.8926   50.113   4.6666 -4.954079 6.761283 
1 1 1    5    1   34 o   67.224   3.0060   45.490   4.0368   47.946   5.7022   43.024   5.7156   69.055   4.1287   65.393   4.3702 3.661789 6.012073 
1 1 1    5    1   35 o   99.674   2.5747  100.223   4.9916   98.346   8.0164  101.412   6.3793   98.846   4.0550  100.502   3.1737 -1.655739 5.149316 
1 1 1    5    1   36 o   36.120   3.2007   13.151   2.1944   13.274   3.7546   13.087   2.7043   36.191   5.1872   36.049   3.7509 0.1418877 6.401311 
1 1 1    5    1   37 o   55.416   2.7189   30.642   2.9236   32.334   4.8066   29.649   3.6833   56.564   4.2488   54.268   3.3937 2.295879 5.437779 
1 1 1    5    1   38 o   48.305   2.9316   24.142   2.7022   21.733   4.4266   25.574   3.4116   46.244   4.7861   50.366   3.3868 -4.121723 5.863159 
1 1 1    5    1   39 o   44.433   2.9079   19.632   2.4782   21.275   4.2125   18.763   3.0646   45.756   4.6032   43.109   3.5545 2.647278 5.815779 
1 1 1    5    1   40 o   32.726   3.4025   10.765   2.1654   11.598   3.5527   10.273   2.7314   33.652   5.2786   31.799   4.2948 1.853376 6.805098 
1 1 1    5    1   41 o   59.366   2.4072   35.625   2.8575   36.031   4.0924   35.239   3.9917   59.691   3.4280   59.041   3.3804 0.6506195 4.814378 
1 1 1    5    1   42 o   86.702   3.3860   79.217   5.0528   81.323   5.8686   73.183   9.9344   89.605   3.2747   83.800   5.9275 5.805244 6.771907 
1 1 1    5    1   43 o   74.327   3.2497   59.018   4.1719   52.312   8.0625   61.470   4.8754   70.772   5.6961   77.882   3.1300 -7.109871 6.499367 
1 1 1    5    1   44 o   10.293   3.1013  -0.9720   1.3082   1.2228   1.7724  -3.5986   1.9389   12.862   4.9216   7.7230   3.7751 5.139091 6.202672 
1 1 1    5    1   45 o   77.533   3.3670   61.579   5.0911   66.416   8.2837   58.643   6.4538   79.666   5.1990   75.400   4.2797 4.265343 6.733928 
1 1 1    5    1   46 o   30.145   3.8788   9.8513   2.1086   9.7125   3.7648   9.9148   2.5453   29.352   6.5772   30.938   4.1135 -1.586042 7.757608 
1 1 1    5    1   47 o   24.517   3.6404   6.9033   1.7622   3.9411   2.6354   9.2991   2.3700   19.072   6.1129   29.963   3.9550 -10.89064 7.280775 
1 1 1    5    1   48 o   19.759   4.2130   4.5794   1.9924   1.2376   3.4314   6.2791   2.4472   15.744   6.5624   23.775   5.2853 -8.030363 8.426086 
1 1 1    5    1   49 o   14.225   4.3609   0.2651   2.2758   0.6025   2.9659  -0.2181   3.5491   14.109   6.0009   14.341   6.3291 -0.2319155 8.721702 
1 1 1    5    1   50 o   40.463   5.0790   16.166   3.0342   25.181   7.7618   14.539   3.2965   44.015   9.1238   36.910   4.4656 7.105114 10.15807 
1 1 1    5    1   51 o   32.440   3.6859   11.006   2.3184   9.4551   2.8794   13.865   3.9093   29.523   4.8766   35.358   5.5283 -5.835344 7.371791 
1 1 1    5    1   52 o   15.119   4.1082   1.8001   1.7480   0.7374   2.2225   3.5234   2.8303   12.535   5.2564   17.702   6.3149 -5.167111 8.216326 
1 1 1    5    1   53 o   14.609   3.8159   2.0511   1.5518   3.0703   2.0576   0.7070   2.3630   16.477   5.4079   12.742   5.3850 3.735051 7.631731 
1 1 1    5    1   54 o   33.395   3.1771   12.326   2.0889   12.183   2.7263   12.529   3.2508   33.450   4.0752   33.339   4.8753 0.1109314 6.354217 
1 1 1    5    1   55 o   20.667   3.5447   4.9905   1.4654   6.5691   2.1982   3.7279   1.9659   23.724   4.8007   17.610   5.2168 6.114305 7.089499 
1 1 1    5    2    0 o  380.112   3.5340  1446.74   37.980  1446.74   37.980  1446.74   37.980  380.112   4.9978  380.112   4.9978 -0.000000 0.000000 
1 1 1    5    2    1 o  367.857   3.4421  1355.24   25.323  1366.89   35.812  1343.59   35.813  369.440   4.8467  366.274   4.8888 3.166321 6.884124 
1 1 1    5    2    2 o   95.017   1.7697   90.321   3.3630   91.240   4.7531   89.400   4.7587   95.501   2.4885   94.533   2.5170 0.9681549 3.539499 
1 1 1    5    2    3 o  193.147   2.4282  371.242   9.3071  389.446   14.209  357.562   12.317  197.263   3.6015  189.030   3.2580 8.233398 4.856492 
1 1 1    5    2    4 o  275.050   3.0093  761.047   16.343  732.880   24.945  782.230   21.633  270.543   4.6101  279.557   3.8691 -9.013855 6.018554 
1 1 1    5    2    5 o  158.312   2.2076  251.710   6.9075  244.331   10.530  257.283   9.1516  156.261   3.3694  160.364   2.8534 -4.102783 4.415280 
1 1 1    5    2    6 o  650.089   6.5779  4244.48   85.515  4168.75  120.921  4320.24  120.951  644.264   9.3844  655.914   9.2200 -11.65082 13.15585 
1 1 1    5    2    7 o  256.492   3.0854  658.402   15.828  659.539   22.375  657.262   22.393  256.714   4.3579  256.271   4.3691 0.4439697 6.170897 
1 1 1    5    2    8 o  296.742   3.3789  881.250   20.053  872.850   28.348  889.661   28.369  295.326   4.7995  298.158   4.7574 -2.832397 6.757798 
1 1 1    5    2    9 o  506.853   4.8682  2577.06   48.799  2540.56   74.525  2604.46   64.566  503.653   7.3984  510.053   6.3294 -6.399780 9.736427 
1 1 1    5    2   10 f  201.894   2.9362  407.065   11.630  411.449   18.373  404.134   15.023  202.791   4.5300  200.997   3.7370 1.794617 5.872499 
1 1 1    5    2   11 o  444.393   6.2994  1984.09   48.396  1967.13   96.822  1989.74   55.878  442.922   10.930  445.865   6.2662 -2.943726 12.59879 
1 1 1    5    2   12 o  405.134   5.9856  1621.01   42.288  1690.96   84.558  1597.68   48.833  410.726   10.294  399.542   6.1112 11.18369 11.97112 
1 1 1    5    2   13 o  275.831   3.9597  761.416   21.842  747.376   30.858  775.512   30.920  273.281   5.6459  278.381   5.5536 -5.099762 7.919474 
1 1 1    5    2   14 f  660.618   9.6192  4412.39  109.636  4328.10  219.288  4440.48  126.593  655.614   16.724  665.623   9.5094 -10.00946 19.23839 
1 1 1    5    2   15 o  353.314   5.8013  1245.43   38.711  1266.54   67.098  1234.90   47.394  355.442   9.4387  351.187   6.7477 4.254364 11.60260 
1 1 1    5    2   16 o  180.307   3.1531  325.346   11.369  321.395   16.129  329.248   16.028  179.218   4.4999  181.397   4.4181 -2.178391 6.306210 
1 1 1    5    2   17 o  361.873   4.8057  1311.53   34.781  1308.49   49.226  1314.57   49.150  361.453   6.8095  362.294   6.7832 -0.8410645 9.611481 
1 1 1    5    2   18 o   37.608   3.0857   14.335   2.2897   11.969   3.3026   16.524   3.1772   34.580   4.7754   40.637   3.9092 -6.057480 6.171407 
1 1 1    5    2   19 o   94.296   2.6809   89.011   5.0538   88.323   7.2386   89.665   7.0591   93.940   3.8528   94.653   3.7289 -0.7133179 5.361783 
1 1 1    5    2   20 o  135.320   2.8499  183.296   7.7112  188.727   10.950  177.953   10.861  137.310   3.9872  133.330   4.0731 3.979538 5.699820 
1 1 1    5    2   21 o  196.395   3.2819  386.491   12.885  372.990   18.236  399.952   18.208  192.963   4.7253  199.827   4.5559 -6.864670 6.563878 
1 1 1    5    2   22 o  189.056   3.9624  360.765   14.100  351.912   24.346  365.232   17.295  187.197   6.5028  190.914   4.5296 -3.717255 7.924845 
1 1 1    5    2   23 o  115.433   3.3413  133.529   7.3065  133.668   12.537  133.457   8.9913  115.436   5.4303  115.431   3.8947 0.4158020E-02 6.682552 
1 1 1    5    2   24 o  333.959   6.4798   0.0000   0.0000  ?   ?   1120.46   43.280  ?   ?   333.959   6.4798      ?      ? 
1 1 1    5    2   25 o  208.275   4.2190  439.092   16.432  426.126   28.689  445.422   20.045  205.799   6.9702  210.750   4.7557 -4.951126 8.438028 
1 1 1    5    2   26 o  149.931   3.6721  226.940   10.363  229.584   12.710  221.697   17.898  151.337   4.1991  148.525   6.0253 2.812210 7.344154 
1 1 1    5    2   27 o   86.894   2.7647   75.658   4.8046   74.980   6.7724   76.346   6.8175   86.501   3.9146   87.286   3.9052 -0.7849579 5.529466 
1 1 1    5    2   28 o  314.101   5.4721  1005.60   32.246  1026.70   39.537  963.672   55.729  319.554   6.1864  308.648   9.0280 10.90543 10.94418 
1 1 1    5    2   29 o  136.558   4.1741  186.995   11.400  186.995   11.400  ?   ?   136.558   4.1741  ?   ?       ?      ? 
1 1 1    5    2   30 o  263.989   5.5877  704.361   29.500  703.505   41.943  705.199   41.499  263.813   7.9493  264.164   7.8547 -0.3508301 11.17535 
1 1 1    5    2   31 o   97.513   3.6915   97.182   6.4909   91.773   11.996   99.421   7.7183   95.453   6.2840   99.573   3.8757 -4.120087 7.383025 
1 1 1    5    2   32 o   49.235   3.4784   24.448   3.4151   22.787   4.8964   26.022   4.7656   47.588   5.1445   50.882   4.6830 -3.293274 6.956726 
1 1 1    5    2   33 o  115.033   2.8755  132.991   6.6114  137.570   9.3107  128.333   9.3897  117.042   3.9775  113.023   4.1539 4.019241 5.751098 
1 1 1    5    2   34 o   99.656   2.8305   99.845   5.6405   98.785   8.0249  100.879   7.9298   99.127   4.0478  100.184   3.9576 -1.056953 5.661009 
1 1 1    5    2   35 o  112.896   2.6418  129.701   5.7646  121.928   9.2954  134.558   7.3482  110.028   4.2241  115.765   3.1738 -5.737411 5.283571 
1 1 1    5    2   36 o  111.280   2.5972  125.179   5.6129  122.544   9.0446  126.830   7.1581  110.230   4.1026  112.330   3.1862 -2.099960 5.194496 
1 1 1    5    2   37 o  127.110   2.5999  161.762   6.4572  167.941   10.383  157.866   8.2458  128.976   4.0252  125.244   3.2919 3.731674 5.199888 
1 1 1    5    2   38 o   67.393   2.6938   46.401   3.5006   43.864   5.6837   47.951   4.4433   65.794   4.3193   68.992   3.2202 -3.198235 5.387583 
1 1 1    5    2   39 o   61.197   2.7245   37.691   3.2054   38.563   5.3513   37.203   4.0030   61.653   4.3398   60.741   3.2952 0.9123230 5.449054 
1 1 1    5    2   40 o   44.406   3.0154   20.269   2.5074   19.324   4.3387   20.743   3.0725   43.492   4.9879   45.319   3.3899 -1.826607 6.030778 
1 1 1    5    2   41 o   68.155   2.7423   47.833   3.5874   44.435   5.8542   49.876   4.5397   66.038   4.4324   70.271   3.2301 -4.232964 5.484520 
1 1 1    5    2   42 o   34.624   4.2312   12.655   2.8166   12.526   3.6664   12.841   4.3995   34.815   5.2656   34.434   6.6247 0.3808937 8.462455 
1 1 1    5    2   43 o   40.736   3.6916   17.255   2.8991   17.069   4.7573   17.365   3.6566   40.359   5.8938   41.114   4.4469 -0.7549629 7.383184 
1 1 1    5    2   44 o   89.387   2.7347   81.611   4.8843   78.952   6.7296   84.571   7.1001   87.871   3.8293   90.904   3.9053 -3.032692 5.469450 
1 1 1    5    2   45 o   67.132   3.2526   46.928   3.8669   46.213   7.3986   47.197   4.5357   66.215   5.5867   68.049   3.3326 -1.833809 6.505233 
1 1 1    5    2   46 o   35.391   5.4814   17.676   2.8717   8.8331   7.7285   19.092   3.0931   27.675   10.359   43.108   3.5876 -15.43292 10.96285 
1 1 1    5    2   47 o   55.872   3.3557   32.874   3.7428   33.811   5.1903   31.858   5.4022   56.804   4.5686   54.940   4.9164 1.863285 6.711442 
1 1 1    5    2   48 o   43.605   3.1221   19.960   2.6201   20.162   4.3350   19.843   3.2887   43.483   4.9847   43.728   3.7605 -0.2447357 6.244106 
1 1 1    5    2   49 o   11.492   3.5119  -0.0642   1.5100  -1.1401   2.3301   0.7146   1.9825   10.760   4.8994   12.224   5.0328 -1.464588 7.023776 
1 1 1    5    2   50 f   16.164   4.4216   1.6488   1.9237   4.3554   3.5585   0.5313   2.2866   19.776   7.0783   12.553   5.3008 7.222980 8.843123 
1 1 1    5    2   51 o   9.8305   3.2130  -1.3898   1.4906  -0.7140   1.9217  -2.4107   2.3619   10.023   4.5227   9.6383   4.5650 0.3845215 6.426074 
1 1 1    5    2   52 o   15.692   4.0703   2.4548   1.6452   3.1997   2.6343   1.9785   2.1065   17.027   6.0905   14.356   5.4014 2.671094 8.140632 
1 1 1    5    2   53 o   20.289   3.8902   4.4635   1.7498   7.7876   2.7002   2.0571   2.2975   25.889   5.3927   14.689   5.6084 11.20002 7.780447 
1 1 1    5    2   54 o   12.216   3.6391   0.7012   1.5367  -0.1663   2.4112   1.2946   1.9942   11.625   5.1623   12.807   5.1306 -1.182184 7.278250 
1 1 1    5    2   55 o   23.009   5.4862   7.5703   2.7057   7.6832   2.9173   6.8752   7.2365   24.754   5.9560   21.263   9.2152 3.491402 10.97242 
1 1 1    5    3    0 o   41.893   1.9534   17.782   2.2940   17.782   2.2940   17.782   2.2940   41.893   2.7625   41.893   2.7625 -0.000000 0.000000 
1 1 1    5    3    1 f  194.920   2.6189  380.268   10.210  379.442   14.431  381.096   14.446  194.708   3.7057  195.132   3.7017 -0.4241028 5.237814 
1 1 1    5    3    2 o  328.784   3.6503  1082.85   24.001  1064.98   33.927  1100.75   33.958  326.065   5.2026  331.504   5.1217 -5.438812 7.300604 
1 1 1    5    3    3 o  460.719   4.7820  2128.84   44.054  2176.91   62.288  2080.73   62.317  465.938   6.6842  455.500   6.8405 10.43790 9.564006 
1 1 1    5    3    4 f  186.365   2.3862  346.995   8.8115  351.540   13.448  343.575   11.664  187.424   3.5875  185.305   3.1474 2.119476 4.772440 
1 1 1    5    3    5 f  312.630   3.3229  977.249   20.579  987.529   31.418  969.524   27.234  314.044   5.0022  311.216   4.3755 2.828247 6.645811 
1 1 1    5    3    6 o  127.023   2.4028  160.813   5.9875  158.331   7.7189  164.563   9.4872  125.803   3.0678  128.242   3.6989 -2.439659 4.805595 
1 1 1    5    3    7 o  291.132   3.6923  846.975   21.079  841.017   27.206  855.924   33.343  289.882   4.6926  292.382   5.7019 -2.499817 7.384593 
1 1 1    5    3    8 o  339.022   4.2120  1147.07   28.023  1132.55   36.177  1168.87   44.309  336.381   5.3773  341.662   6.4844 -5.280792 8.423943 
1 1 1    5    3    9 o  590.865   5.9441  3497.87   70.240  3459.44   99.328  3536.30   99.342  587.613   8.4518  594.117   8.3605 -6.503784 11.88826 
1 1 1    5    3   10 o  197.260   2.8656  389.347   11.079  388.853   17.501  389.677   14.313  197.147   4.4385  197.372   3.6258 -0.2242889 5.731222 
1 1 1    5    3   11 o  493.255   6.9982  2431.06   59.830  2453.08  119.757  2423.73   69.067  494.469   12.110  492.041   7.0185 2.427673 13.99649 
1 1 1    5    3   12 o  494.687   7.5148  2433.73   70.359  2513.83  121.871  2393.69   86.171  500.547   12.174  488.827   8.8140 11.72076 15.02957 
1 1 1    5    3   13 o  559.579   6.1408  3149.21   67.189  3076.59  106.263  3197.58   86.725  554.075   9.5892  565.083   7.6736 -11.00757 12.28161 
1 1 1    5    3   14 o  353.623   4.6697  1252.08   33.014  1294.03   46.769  1210.43   46.610  359.533   6.5041  347.713   6.7024 11.81985 9.339464 
1 1 1    5    3   15 o  700.331   10.288  4931.06  135.834  4944.84  235.345  4924.18  166.335  700.357   16.802  700.306   11.876 0.5157471E-01 20.57517 
1 1 1    5    3   16 o  315.513   4.3616  996.743   27.521  986.087   38.987  1007.33   38.855  313.829   6.2116  317.196   6.1247 -3.366943 8.723272 
1 1 1    5    3   17 o  390.019   6.4472  1538.88   47.174  1486.08   81.761  1565.24   57.758  384.764   10.625  395.274   7.3061 -10.51062 12.89446 
1 1 1    5    3   18 o  207.050   4.0648  426.146   15.989  419.345   19.661  439.423   27.473  204.675   4.8030  209.426   6.5591 -4.750336 8.129622 
1 1 1    5    3   19 o  445.912   8.1409  2004.14   72.602  2010.28  102.781  1998.03  102.569  446.595   11.507  445.229   11.519 1.366150 16.28170 
1 1 1    5    3   20 o  454.823   8.3295  2087.16   75.748  2031.92  107.200  2142.24  107.047  448.757   11.944  460.890   11.613 -12.13312 16.65906 
1 1 1    5    3   21 f  164.777   4.2604  272.297   14.040  275.529   19.938  269.119   19.773  165.747   6.0147  163.806   6.0355 1.941055 8.520763 
1 1 1    5    3   22 o  112.240   3.7963  126.441   8.4940  113.567   11.901  139.808   12.126  106.398   5.5929  118.082   5.1348 -11.68354 7.592515 
1 1 1    5    3   23 o   11.785   3.4954   0.0997   1.4151   0.7860   1.9069  -0.7417   2.1113   12.604   5.0295   10.967   4.8554 1.636885 6.990738 
1 1 1    5    3   24 o  143.439   3.6449  208.329   9.7524  200.833   17.081  211.955   11.879  141.427   6.0386  145.451   4.0835 -4.023743 7.289724 
1 1 1    5    3   25 o   75.424   2.4836   56.414   3.6353   59.266   5.9713   54.735   4.5823   76.910   3.8820   73.937   3.0987 2.972893 4.967104 
1 1 1    5    3   26 o   67.892   2.5507   46.796   3.3455   43.658   5.3907   48.761   4.2666   65.999   4.0839   69.784   3.0570 -3.785606 5.101323 
1 1 1    5    3   27 o   82.824   2.7061   68.706   4.4767   69.284   6.5137   68.188   6.1629   83.151   3.9168   82.498   3.7352 0.6527557 5.412287 
1 1 1    5    3   28 o  249.740   4.5646  632.707   21.524  643.884   26.528  611.171   36.823  253.249   5.2376  246.230   7.4773 7.019241 9.129190 
1 1 1    5    3   29 o  179.056   3.8630  321.840   13.184  321.157   16.330  323.118   22.343  178.912   4.5638  179.201   6.2340 -0.2888489 7.725996 
1 1 1    5    3   30 o  222.285   4.4730  502.058   18.513  484.902   32.534  510.273   22.513  219.164   7.4224  225.407   4.9940 -6.243134 8.946037 
1 1 1    5    3   31 o  280.360   4.7729  771.432   25.359  858.540   44.501  729.544   30.859  291.437   7.6348  269.282   5.7299 22.15521 9.545817 
1 1 1    5    3   32 o  164.221   3.0796  270.676   10.110  279.699   14.558  262.271   14.052  166.861   4.3624  161.581   4.3481 5.279755 6.159290 
1 1 1    5    3   33 o   59.331   2.8500   35.257   3.3630   36.269   5.0594   34.456   4.5013   60.080   4.2106   58.582   3.8419 1.497654 5.699936 
1 1 1    5    3   34 o  175.504   3.8869  313.537   12.871  318.637   15.850  303.661   22.056  177.917   4.4543  173.091   6.3712 4.825027 7.773872 
1 1 1    5    3   35 o   30.719   4.6942   9.5818   2.7345   8.2798   3.4425   11.808   4.5013   28.006   6.2990   33.432   6.9617 -5.425678 9.388466 
1 1 1    5    3   36 o  147.501   3.6589  219.286   10.274  216.404   12.680  224.797   17.531  146.399   4.3305  148.603   5.8988 -2.203384 7.317711 
1 1 1    5    3   37 o   77.334   2.7843   60.194   4.2987   63.071   6.3148   57.709   5.8684   79.041   3.9946   75.628   3.8798 3.413940 5.568629 
1 1 1    5    3   38 o   92.775   2.6200   86.796   4.6937   87.411   7.7261   86.437   5.9092   92.918   4.1575   92.633   3.1896 0.2848816 5.240064 
1 1 1    5    3   39 o   82.288   2.5774   68.460   4.1037   68.246   6.7041   68.588   5.1895   82.077   4.0840   82.499   3.1452 -0.4221420 5.154781 
1 1 1    5    3   40 o   50.051   2.9635   26.084   2.8082   23.263   4.6623   27.691   3.5179   47.738   4.8832   52.365   3.3591 -4.626801 5.926962 
1 1 1    5    3   41 o   37.543   4.4892   15.332   3.0507   16.249   3.7550   13.552   5.2322   39.882   4.7077   35.205   7.6453 4.676952 8.978498 
1 1 1    5    3   42 o   51.955   3.2239   27.504   2.9722   28.050   5.7314   27.303   3.4761   52.011   5.5098   51.900   3.3489 0.1110420 6.447732 
1 1 1    5    3   43 o   58.251   3.4547   35.463   3.8625   33.521   6.3234   36.619   4.8784   56.679   5.5782   59.824   4.0773 -3.144608 6.909492 
1 1 1    5    3   44 o   53.933   3.0621   29.968   3.2942   29.562   4.8175   30.325   4.5145   53.528   4.5000   54.337   4.1541 -0.8094902 6.124292 
1 1 1    5    3   45 o   49.299   2.9977   25.725   2.7795   22.950   4.6657   27.252   3.4606   46.899   4.9742   51.698   3.3469 -4.798412 5.995344 
1 1 1    5    3   46 o   78.009   3.9192   63.597   4.6615   66.790   11.051   62.906   5.1413   77.605   7.1199   78.413   3.2783 -0.8073273 7.838368 
1 1 1    5    3   47 o   10.422   3.2616  -0.4537   1.3424  -0.3481   1.8281  -0.5773   1.9777   10.354   4.5589   10.491   4.6656 -0.1371441 6.523117 
1 1 1    5    3   48 o   22.818   3.7996   5.7742   1.7221   4.4561   2.3723   7.2423   2.5037   19.956   5.6741   25.681   5.0548 -5.724054 7.599106 
1 1 1    5    3   49 o   18.223   3.9771   3.5767   1.6718   2.0863   2.3461   5.1140   2.3828   15.179   5.7024   21.267   5.5454 -6.088713 7.954186 
1 1 1    5    3   50 o   17.313   4.0243   3.3372   1.6690   2.0503   2.6382   4.1960   2.1550   15.398   5.9779   19.228   5.3892 -3.830517 8.048505 
1 1 1    5    3   51 o   24.596   3.8777   6.7803   1.8503   8.2034   2.8390   5.7294   2.4397   26.852   5.4761   22.340   5.4918 4.511332 7.755489 
1 1 1    5    3   52 o   37.077   2.8983   14.679   2.1270   17.738   3.1313   12.059   2.8981   40.801   3.8373   33.353   4.3446 7.447365 5.796603 
1 1 1    5    3   53 o   10.763   3.3931  -0.4836   1.5027  -1.2302   2.1405   0.2418   2.1100   9.9597   4.5950   11.566   4.9938 -1.606338 6.786189 
1 1 1    5    3   54 o   16.424   3.8945   3.0892   1.5394   3.9085   2.1684   2.2568   2.1857   18.090   5.5034   14.757   5.5120 3.333181 7.789042 
1 1 1    5    4    0 f  278.811   3.9747  779.056   31.316  779.056   31.316  779.056   31.316  278.811   5.6211  278.811   5.6211 -0.000000 0.000000 
1 1 1    5    4    1 o  225.910   3.2344  518.928   14.191  548.127   18.324  475.169   22.432  234.012   3.9152  217.808   5.1495 16.20399 6.468808 
1 1 1    5    4    2 o   64.733   2.1391   41.334   2.7223   38.920   3.4973   45.046   4.3363   62.371   2.8036   67.095   3.2315 -4.724438 4.278163 
1 1 1    5    4    3 o  262.281   3.4936  687.774   17.964  683.399   23.177  694.357   28.430  261.273   4.4354  263.289   5.3989 -2.015686 6.987216 
1 1 1    5    4    4 o  263.455   3.4861  696.658   17.968  703.232   23.180  686.760   28.441  265.052   4.3727  261.858   5.4306 3.193939 6.972213 
1 1 1    5    4    5 o  287.028   4.5985  818.531   22.909  811.599   26.428  839.483   45.945  284.743   4.6407  289.313   7.9404 -4.569946 9.197032 
1 1 1    5    4    6 o  333.237   5.1593  1113.37   29.722  1113.91   34.296  1111.77   59.568  333.576   5.1406  332.898   8.9469 0.6775818 10.31857 
1 1 1    5    4    7 o  475.903   6.8335  2237.05   56.676  2201.72   65.411  2343.46  113.523  468.839   6.9758  482.967   11.753 -14.12750 13.66701 
1 1 1    5    4    8 o  668.880   9.0632  4449.33  105.410  4403.24  121.681  4587.92  211.003  662.771   9.1797  674.988   15.630 -12.21729 18.12644 
1 1 1    5    4    9 o  607.937   7.3757  3705.96   89.677  3674.58  126.758  3737.39  126.887  605.355   10.470  610.519   10.392 -5.163879 14.75139 
1 1 1    5    4   10 o  345.233   5.6952  1189.73   37.127  1205.48   64.322  1181.86   45.466  346.857   9.2721  343.609   6.6160 3.247803 11.39045 
1 1 1    5    4   11 o  172.090   3.6828  294.628   11.980  301.515   20.764  291.191   14.667  173.572   5.9813  170.608   4.2984 2.964310 7.365616 
1 1 1    5    4   12 o  649.608   7.9654  4232.28  103.479  4168.45  146.317  4296.16  146.365  644.694   11.348  654.523   11.181 -9.829224 15.93073 
1 1 1    5    4   13 o  115.862   2.6848  134.275   6.2191  129.486   8.7456  139.174   8.8454  113.772   3.8435  117.952   3.7496 -4.180481 5.369516 
1 1 1    5    4   14 o  265.996   4.6967  711.203   23.517  716.864   28.814  699.908   40.700  267.641   5.3830  264.352   7.6980 3.289490 9.393407 
1 1 1    5    4   15 o  299.735   5.0763  907.410   28.537  877.610   49.516  922.229   34.919  295.936   8.3661  303.533   5.7520 -7.596313 10.15267 
1 1 1    5    4   16 o   92.193   3.3443   87.336   5.7037   78.898   9.9667   91.445   6.9551   88.780   5.6132   95.607   3.6374 -6.826958 6.688643 
1 1 1    5    4   17 o  203.249   3.8718  414.888   13.545  410.880   27.272  416.200   15.605  202.540   6.7325  203.957   3.8256 -1.417099 7.743530 
1 1 1    5    4   18 o  104.558   3.2104  113.348   5.6650  102.128   11.450  116.985   6.5188  100.980   5.6694  108.136   3.0142 -7.156113 6.420857 
1 1 1    5    4   19 o   46.504   3.1190   20.300   2.4470   24.208   5.2957   19.239   2.7592   49.158   5.3863   43.849   3.1463 5.309044 6.237913 
1 1 1    5    4   20 o  416.331   6.8612  1772.01   53.327  1663.71   92.548  1825.84   65.248  406.175   11.393  426.488   7.6495 -20.31250 13.72247 
1 1 1    5    4   21 o  324.965   4.4854  1059.67   29.152  1066.82   41.388  1052.64   41.067  326.051   6.3468  323.879   6.3399 2.172333 8.970888 
1 1 1    5    4   22 o  252.795   3.8552  641.724   19.467  609.388   27.666  673.437   27.399  246.457   5.6127  259.132   5.2866 -12.67560 7.710406 
1 1 1    5    4   23 o   75.549   3.2211   55.679   4.4868   61.118   8.2834   53.420   5.3376   78.061   5.3057   73.037   3.6540 5.024002 6.442219 
1 1 1    5    4   24 o  134.342   2.8558  180.880   7.6694  178.417   10.975  183.231   10.722  133.444   4.1123  135.241   3.9639 -1.797501 5.711681 
1 1 1    5    4   25 o  114.823   2.7250  131.982   6.2546  135.643   9.0276  128.604   8.6736  116.351   3.8794  113.295   3.8279 3.056145 5.450037 
1 1 1    5    4   26 o  143.834   3.5052  205.657   9.6746  200.934   12.021  214.342   16.301  141.576   4.2453  146.092   5.5789 -4.516159 7.010478 
1 1 1    5    4   27 o  182.650   3.8524  336.125   13.375  338.777   16.556  331.141   22.692  183.807   4.5036  181.493   6.2516 2.313644 7.704840 
1 1 1    5    4   28 o  271.668   3.9843  741.406   21.647  748.333   30.799  734.643   30.432  272.920   5.6424  270.416   5.6270 2.504517 7.968678 
1 1 1    5    4   29 o   51.604   3.0886   26.542   3.1399   27.669   4.9272   25.772   4.0743   52.508   4.6919   50.700   4.0181 1.808235 6.177268 
1 1 1    5    4   30 o  136.715   3.5148  188.245   8.0847  186.743   16.821  188.696   9.2194  136.200   6.1751  137.231   3.3591 -1.031311 7.029572 
1 1 1    5    4   31 o  114.051   3.0907  121.922   5.9627  147.027   12.880  115.074   6.7269  120.930   5.3254  107.173   3.1384 13.75790 6.181373 
1 1 1    5    4   32 o  189.127   3.9222  352.255   13.929  383.988   24.798  337.629   16.835  194.984   6.3590  183.270   4.5930 11.71426 7.844301 
1 1 1    5    4   33 o  127.105   2.8938  162.418   7.3471  159.682   10.607  164.940   10.186  126.059   4.2073  128.151   3.9743 -2.092079 5.787600 
1 1 1    5    4   34 o   92.232   2.7965   85.616   5.1386   84.488   7.5811   86.575   6.9890   91.647   4.1360   92.818   3.7649 -1.171570 5.592957 
1 1 1    5    4   35 f   29.004   4.3161   8.7557   2.4226   7.3892   3.2665   10.426   3.6115   26.447   6.2642   31.561   5.9394 -5.114901 8.632261 
1 1 1    5    4   36 o   43.613   3.2796   19.291   2.8473   21.460   4.0323   17.135   4.0210   46.092   4.3742   41.135   4.8876 4.956718 6.559180 
1 1 1    5    4   37 o   62.648   2.9623   39.623   3.7081   40.588   5.3864   38.754   5.1124   63.362   4.2505   61.933   4.1274 1.429321 5.924664 
1 1 1    5    4   38 o  106.952   2.7865  115.512   5.9534  118.839   8.6750  112.551   8.1850  108.387   4.0019  105.517   3.8785 2.869720 5.572937 
1 1 1    5    4   39 o  116.281   2.8681  137.233   6.6494  133.622   9.7190  140.411   9.1173  114.773   4.2340  117.790   3.8702 -3.017090 5.736288 
1 1 1    5    4   40 o   91.189   3.4652   87.984   5.8363   76.283   10.066   93.910   7.1632   86.055   5.8485   96.323   3.7183 -10.26789 6.930447 
1 1 1    5    4   41 o   26.764   5.4860   7.8461   3.1566   9.2595   4.2647   6.1335   4.6944   29.110   7.3256   24.419   8.1683 4.690674 10.97202 
1 1 1    5    4   42 o   28.937   4.6847   9.0916   2.5225   9.1500   4.4485   9.0640   3.0625   28.722   7.6177   29.151   5.4549 -0.4282780 9.369316 
1 1 1    5    4   43 o   63.268   2.9629   40.952   3.7309   41.698   5.5776   40.349   5.0191   63.719   4.3767   62.818   3.9949 0.9008675 5.925796 
1 1 1    5    4   44 o   62.028   3.2425   39.035   3.5487   41.394   6.9615   38.208   4.1248   62.801   5.5426   61.255   3.3670 1.546192 6.485076 
1 1 1    5    4   45 o   74.570   2.7990   57.839   3.9867   54.756   6.6039   59.606   5.0008   72.664   4.5441   76.476   3.2695 -3.811455 5.598089 
1 1 1    5    4   46 o   24.630   5.6602   6.3289   2.2898   6.1608   7.7275   6.3451   2.3975   25.166   10.092   24.095   5.1283 1.071836 11.32049 
1 1 1    5    4   47 o   29.944   4.0859   10.582   2.2506   7.3903   3.7199   12.425   2.8266   25.306   7.0765   34.582   4.0868 -9.276058 8.171819 
1 1 1    5    4   48 o   13.027   3.6581   1.0537   1.4258   0.5694   1.9093   1.6643   2.1439   11.865   4.9170   14.189   5.4176 -2.324368 7.316257 
1 1 1    5    4   49 o   24.221   4.2670   6.7142   1.9961   6.7464   3.3818   6.6969   2.4728   23.944   6.7640   24.498   5.2038 -0.5538101 8.534076 
1 1 1    5    4   50 o   26.645   3.5496   7.8694   1.8190   8.5912   2.6791   7.2522   2.4775   27.805   4.9997   25.486   5.0398 2.318182 7.099104 
1 1 1    5    4   51 o   11.066   3.4298  -0.4672   1.5292  -2.0573   2.2929   0.8067   2.0523   9.7237   4.5687   12.409   5.1166 -2.684957 6.859513 
1 1 1    5    4   52 o   23.872   4.5573   6.9882   2.1774   6.9739   2.7224   7.0135   3.6277   24.285   5.6973   23.460   7.1144 0.8248138 9.114531 
1 1 1    5    4   53 o   9.6181   3.1016  -0.7265   1.2487  -0.7043   2.1563  -0.7377   1.5316   10.520   4.7667   8.7158   3.9696 1.804695 6.203156 
1 1 1    5    4   54 o   12.980   3.8726   0.6951   1.7805   1.9074   2.4564  -0.6471   2.5846   14.466   5.7285   11.495   5.2128 2.971730 7.745249 
1 1 1    5    5    0 o  503.210   6.2027  2539.90   88.223  2539.90   88.223  2539.90   88.223  503.210   8.7719  503.210   8.7719 -0.000000 0.000000 
1 1 1    5    5    1 o  503.745   6.3645  2550.66   64.052  2413.50   90.571  2687.89   90.596  490.128   9.2395  517.362   8.7556 -27.23343 12.72906 
1 1 1    5    5    2 o  196.693   3.2334  387.320   12.719  391.340   17.987  383.300   17.988  197.715   4.5488  195.671   4.5966 2.043671 6.466846 
1 1 1    5    5    3 o  190.277   3.8710  360.403   13.912  356.022   17.018  369.228   24.154  188.590   4.5120  191.964   6.2913 -3.374069 7.741984 
1 1 1    5    5    4 o  180.701   3.6899  321.514   12.645  310.502   15.457  343.792   21.986  176.134   4.3880  185.269   5.9337 -9.134705 7.379887 
1 1 1    5    5    5 o  115.516   2.9915  133.201   5.9525  132.881   6.8510  134.189   12.024  115.254   2.9721  115.777   5.1925 -0.5238724 5.982970 
1 1 1    5    5    6 o  247.849   4.4370  628.592   18.788  641.613   21.671  589.182   37.701  253.221   4.2790  242.478   7.7741 10.74306 8.873948 
1 1 1    5    5    7 o  313.581   5.2158  1004.46   27.983  1023.44   32.282  947.110   56.122  319.792   5.0473  307.371   9.1293 12.42026 10.43163 
1 1 1    5    5    8 o  456.556   5.4032  2088.56   48.315  2092.36   62.339  2082.83   76.456  457.148   6.8183  455.964   8.3840 1.183929 10.80650 
1 1 1    5    5    9 o  228.836   3.5645  523.995   16.313  526.915   23.004  521.041   23.137  229.478   5.0123  228.194   5.0696 1.284225 7.129098 
1 1 1    5    5   10 f  286.017   4.9320  814.578   26.653  832.256   46.214  805.767   32.625  288.279   8.0155  283.754   5.7488 4.524780 9.863937 
1 1 1    5    5   11 o  656.895   9.8735  4330.18  122.311  4345.51  211.891  4322.53  149.785  657.290   16.119  656.500   11.408 0.7893066 19.74702 
1 1 1    5    5   12 f  474.819   6.0468  2258.38   57.421  2275.17   81.187  2241.59   81.225  476.587   8.5175  473.051   8.5852 3.536224 12.09358 
1 1 1    5    5   13 o  106.151   2.6735  112.729   5.6752  113.438   7.9822  112.003   8.0705  106.489   3.7479  105.812   3.8136 0.6764221 5.346958 
1 1 1    5    5   14 o  190.948   3.9155  365.263   14.143  363.870   24.315  365.974   17.387  190.647   6.3768  191.250   4.5455 -0.6033630 7.831078 
1 1 1    5    5   15 o  581.394   10.288  3403.54  119.559  3532.86  169.062  3274.17  169.101  592.518   14.266  570.271   14.826 22.24786 20.57550 
1 1 1    5    5   16 o  309.967   6.1112  963.303   37.877  985.178   53.516  941.346   53.618  313.503   8.5351  306.431   8.7487 7.071960 12.22246 
1 1 1    5    5   17 o  333.862   6.4571  1118.33   43.109  1140.09   60.914  1096.50   61.016  337.127   9.0342  330.597   9.2282 6.530243 12.91422 
1 1 1    5    5   18 o  219.959   3.5373  484.497   15.559  482.727   22.148  486.223   21.864  219.559   5.0437  220.358   4.9609 -0.7986298 7.074547 
1 1 1    5    5   19 o  259.241   3.4779  671.860   17.642  678.848   28.085  667.306   22.673  260.314   5.3945  258.169   4.3911 2.144470 6.955780 
1 1 1    5    5   20 o  364.943   4.3088  1325.01   30.877  1387.93   49.024  1283.64   39.753  371.990   6.5894  357.896   5.5537 14.09360 8.617652 
1 1 1    5    5   21 o  248.995   3.7180  621.515   18.514  627.316   26.377  615.882   25.992  250.138   5.2726  247.852   5.2435 2.286514 7.435985 
1 1 1    5    5   22 o  127.275   2.7481  162.547   6.9813  155.710   10.054  168.912   9.7011  124.678   4.0322  129.872   3.7349 -5.193665 5.496176 
1 1 1    5    5   23 o   39.589   4.6393   17.811   2.7591   13.298   6.0381   19.003   3.1018   35.616   8.5683   43.562   3.5602 -7.946304 9.278522 
1 1 1    5    5   24 o   42.883   2.8869   18.551   2.4513   17.403   3.6691   19.477   3.2945   41.669   4.4027   44.096   3.7355 -2.427116 5.773898 
1 1 1    5    5   25 o  249.452   4.5693  622.448   21.660  615.281   26.678  636.314   37.104  247.568   5.3879  251.337   7.3814 -3.769501 9.138665 
1 1 1    5    5   26 o  306.664   4.2856  945.236   26.282  938.145   37.366  952.179   36.973  305.512   6.1153  307.817   6.0057 -2.304352 8.571174 
1 1 1    5    5   27 f  129.001   2.8313  166.543   7.2994  173.068   10.572  160.599   10.091  131.410   4.0225  126.591   3.9855 4.819672 5.662629 
1 1 1    5    5   28 o  169.372   3.0911  287.814   10.464  284.006   15.019  291.407   14.587  168.273   4.4627  170.472   4.2783 -2.199020 6.182183 
1 1 1    5    5   29 o  189.089   3.2083  358.495   12.129  368.847   17.434  348.783   16.885  191.731   4.5464  186.446   4.5281 5.285065 6.416667 
1 1 1    5    5   30 o  243.944   4.6426  600.603   21.133  596.917   37.263  602.350   25.658  243.055   7.6655  244.833   5.2399 -1.777542 9.285253 
1 1 1    5    5   31 o  103.553   3.7969  109.958   7.0154  103.091   13.163  112.682   8.2909  101.113   6.5093  105.992   3.9111 -4.879097 7.593885 
1 1 1    5    5   32 o  233.619   4.5004  547.137   19.645  563.375   34.845  539.571   23.785  235.725   7.3910  231.512   5.1369 4.213333 9.000875 
1 1 1    5    5   33 o   54.386   2.7849   29.041   2.9093   32.060   4.9493   27.447   3.5962   56.469   4.3823   52.303   3.4379 4.166656 5.569858 
1 1 1    5    5   34 o  196.753   3.3157  390.151   13.046  392.737   18.629  387.663   18.274  197.383   4.7191  196.124   4.6588 1.259155 6.631327 
1 1 1    5    5   35 o  150.355   2.9413  227.457   8.8390  238.150   12.758  217.588   12.257  153.752   4.1489  146.959   4.1704 6.792908 5.882614 
1 1 1    5    5   36 o  137.969   2.6701  190.595   7.1951  197.513   11.579  186.243   9.1833  139.888   4.1386  136.049   3.3750 3.838959 5.340279 
1 1 1    5    5   37 o   17.114   4.4396   2.4334   1.9980   2.7478   2.7228   2.0666   2.9408   17.502   6.1989   16.726   6.3572 0.7760124 8.879195 
1 1 1    5    5   38 o  104.161   3.9334  110.921   8.1937  110.135   11.530  111.722   11.647  103.792   5.5542  104.530   5.5710 -0.7382660 7.866710 
1 1 1    5    5   39 o   74.400   3.4695   57.905   4.8694   51.730   8.1438   61.341   6.0750   70.967   5.7377   77.834   3.9025 -6.866127 6.939099 
1 1 1    5    5   40 o   21.984   4.2904   5.3194   1.9024   4.0667   3.4122   5.8844   2.2917   20.407   6.9640   23.560   5.0133 -3.153391 8.580802 
1 1 1    5    5   41 o   62.329   4.4357   39.630   5.5295   39.630   5.5295  ?   ?    62.329   4.4357  ?   ?       ?      ? 
1 1 1    5    5   42 o   28.973   3.9620   8.9192   2.2035   9.6259   3.3187   8.3621   2.9468   29.975   5.7406   27.972   5.4622 2.002588 7.924031 
1 1 1    5    5   43 o   19.973   3.6670   4.6012   1.7353   0.3671   2.9904   6.7509   2.1308   14.276   6.0468   25.671   4.1501 -11.39547 7.333953 
1 1 1    5    5   44 f   12.386   3.8423  -0.1331   1.4300   0.3612   3.3729  -0.2414   1.5789   14.975   6.3854   9.7971   4.2756 5.178398 7.684616 
1 1 1    5    5   45 o   42.269   3.1676   18.302   2.5401   19.262   4.3841   17.818   3.1165   42.863   5.1141   41.675   3.7391 1.187622 6.335231 
1 1 1    5    5   46 o   15.256   4.9088   0.0982   2.0438  -1.6956   6.7376   0.2800   2.1449   18.437   8.3780   12.075   5.1182 6.362355 9.817691 
1 1 1    5    5   47 o   43.382   4.8817   17.648   2.9401   26.942   8.1068   16.240   3.1549   47.207   8.9118   39.556   3.9879 7.651588 9.763414 
1 1 1    5    5   48 f   43.137   3.7829   20.017   3.2622   20.420   4.6986   19.641   4.5328   43.530   5.3970   42.744   5.3023 0.7853508 7.565794 
1 1 1    5    5   49 o   12.453   3.7501   0.4261   1.6069  -0.9255   2.8819   1.0359   1.9358   12.276   5.5391   12.629   5.0567 -0.3525753 7.500176 
1 1 1    5    5   50 o   20.105   3.9845   4.6207   1.6674   5.0539   2.4160   4.2267   2.3042   20.965   5.6384   19.244   5.6315 1.721704 7.969012 
1 1 1    5    5   51 o   12.207   3.6317   0.2728   1.5887   1.5579   2.1647  -1.2273   2.3388   13.822   5.4049   10.591   4.8522 3.230555 7.263379 
1 1 1    5    5   52 o   45.870   3.2487   23.356   2.8307   24.159   3.5484   21.951   4.6946   47.663   3.7224   44.077   5.3255 3.586147 6.497427 
1 1 1    5    5   53 o   28.997   4.0183   10.124   2.2313   11.274   2.9286   8.5330   3.4451   31.943   4.5840   26.051   6.6010 5.892036 8.036587 
1 1 1    5    5   54 f   22.207   4.2920   6.3347   2.0490   7.8438   2.6967   4.2735   3.1516   25.733   5.4110   18.681   6.6638 7.051441 8.583993 
1 1 1    5    6    0 o   87.215   3.6106   76.890   8.8431   76.890   8.8431   76.890   8.8431   87.215   5.1061   87.215   5.1061 -0.000000 0.000000 
1 1 1    5    6    1 o  150.130   3.5148  225.018   9.9530  223.768   12.177  227.535   17.274  149.532   4.0718  150.728   5.7303 -1.196838 7.029688 
1 1 1    5    6    2 f  280.142   4.9873  795.379   26.180  812.629   32.056  760.828   45.368  284.867   5.6265  275.418   8.2362 9.448883 9.974589 
1 1 1    5    6    3 o  530.102   8.2576  2841.56   82.261  2872.53  100.729  2779.55  142.537  534.982   9.4143  525.221   13.569 9.761292 16.51526 
1 1 1    5    6    4 o  254.586   4.5528  643.890   21.913  633.323   26.804  665.180   38.048  251.525   5.3284  257.647   7.3838 -6.122131 9.105581 
1 1 1    5    6    5 o  321.721   5.5570  1050.77   33.456  1077.05   40.952  998.024   58.013  327.972   6.2433  315.470   9.1946 12.50156 11.11393 
1 1 1    5    6    6 o  177.644   3.7929  314.666   12.690  312.379   15.496  319.322   22.110  176.692   4.3850  178.595   6.1899 -1.902405 7.585703 
1 1 1    5    6    7 o  502.954   6.3578  2535.08   63.950  2564.57   90.429  2505.58   90.449  505.886   8.9377  500.022   9.0445 5.864136 12.71552 
1 1 1    5    6    8 o  328.899   4.3418  1082.88   28.551  1050.14   40.319  1115.80   40.436  323.909   6.2239  333.890   6.0553 -9.980896 8.683508 
1 1 1    5    6    9 o   44.977   3.8726   0.0000   0.0000  ?   ?    20.236   3.4836  ?   ?    44.977   3.8726      ?      ? 
1 1 1    5    6   10 o  410.724   7.6163   0.0000   0.0000  ?   ?   1689.13   62.564  ?   ?   410.724   7.6163      ?      ? 
1 1 1    5    6   11 o  350.493   5.6971  1209.20   37.979  1297.52   65.677  1164.83   46.551  359.871   9.1251  341.115   6.8234 18.75565 11.39416 
1 1 1    5    6   12 o  177.242   3.7775  309.407   12.756  330.427   21.958  298.702   15.671  181.697   6.0426  172.788   4.5348 8.909805 7.554983 
1 1 1    5    6   13 o  671.224   10.089  4537.40  127.587  4505.06  220.829  4553.60  156.317  668.825   16.509  673.622   11.603 -4.797852 20.17826 
1 1 1    5    6   14 o  228.314   4.3354  516.788   18.797  537.834   32.395  506.106   23.080  231.747   6.9894  224.881   5.1315 6.865448 8.670873 
1 1 1    5    6   15 o  521.638   8.0270  2736.49   78.899  2745.12   96.663  2719.27  136.567  523.231   9.2371  520.045   13.130 3.185486 16.05397 
1 1 1    5    6   16 o  368.038   6.9071  1359.48   50.803  1297.17   71.775  1422.06   71.918  359.556   9.9811  376.520   9.5504 -16.96454 13.81420 
1 1 1    5    6   17 o  349.729   6.6728  1227.84   46.673  1220.10   65.959  1235.61   66.053  348.621   9.4600  350.836   9.4136 -2.215729 13.34570 
1 1 1    5    6   18 o  303.268   5.2695  938.295   29.896  968.835   36.664  877.697   51.645  310.942   5.8956  295.594   8.7358 15.34827 10.53906 
1 1 1    5    6   19 o  298.026   5.2901  916.821   29.296  965.866   35.934  819.613   50.590  310.460   5.7873  285.592   8.8570 24.86810 10.58014 
1 1 1    5    6   20 o  132.745   2.4524  175.353   6.3420  180.824   10.271  171.981   8.0627  134.396   3.8210  131.094   3.0752 3.301880 4.904772 
1 1 1    5    6   21 o   60.422   3.2205   36.133   3.8013   34.597   4.8335   38.624   6.1546   58.770   4.1122   62.073   4.9576 -3.302944 6.441090 
1 1 1    5    6   22 o  310.504   5.2363  967.571   30.505  975.853   53.439  963.568   37.153  311.181   8.5864  309.828   5.9957 1.352753 10.47261 
1 1 1    5    6   23 o  155.556   4.1215  242.844   12.820  244.173   18.345  241.576   17.922  155.967   5.8810  155.145   5.7760 0.8214111 8.243073 
1 1 1    5    6   24 o  102.044   2.6536  104.174   5.4110  107.481   7.8534  101.186   7.4659  103.581   3.7909  100.506   3.7141 3.075195 5.307151 
1 1 1    5    6   25 o  256.043   4.6815  661.514   22.647  665.720   27.847  653.298   38.921  257.502   5.4071  254.584   7.6440 2.918411 9.363077 
1 1 1    5    6   26 o  228.217   3.6364  523.014   16.587  510.307   23.690  535.237   23.233  225.478   5.2532  230.956   5.0297 -5.477783 7.272889 
1 1 1    5    6   27 o  260.732   3.7931  682.433   19.777  688.484   28.210  676.586   27.735  261.864   5.3864  259.600   5.3419 2.264008 7.586113 
1 1 1    5    6   28 o  132.391   2.9043  175.668   7.6817  177.034   11.147  174.432   10.601  132.874   4.1946  131.908   4.0182 0.9655304 5.808648 
1 1 1    5    6   29 o  140.150   2.8290  196.735   7.9215  201.288   11.516  192.647   10.913  141.682   4.0642  138.619   3.9364 3.062653 5.658003 
1 1 1    5    6   30 o  122.573   3.5598  148.756   7.9019  156.041   14.892  145.900   9.3227  124.517   5.9797  120.628   3.8642 3.889809 7.119631 
1 1 1    5    6   31 o   40.889   4.7543   14.127   3.3124   22.571   7.4192   12.025   3.7018   47.205   7.8584   34.574   5.3535 12.63165 9.508693 
1 1 1    5    6   32 o  104.758   3.5380  108.182   6.6412  115.599   12.789  105.444   7.7712  107.022   5.9749  102.495   3.7910 4.527252 7.076090 
1 1 1    5    6   33 f   55.886   2.8526   31.177   3.1703   33.229   4.7986   29.587   4.2233   57.499   4.1728   54.274   3.8907 3.224697 5.705225 
1 1 1    5    6   34 o  177.710   3.1632  318.033   11.239  323.881   16.161  312.556   15.640  179.281   4.5072  176.139   4.4395 3.142181 6.326486 
1 1 1    5    6   35 o   55.104   3.2351   31.154   3.5053   34.940   4.7526   26.637   5.1910   58.894   4.0349   51.315   5.0579 7.578598 6.470177 
1 1 1    5    6   36 o  103.833   2.7523  108.475   5.7088  115.137   8.3035  102.502   7.8616  106.851   3.8855  100.814   3.8991 6.036263 5.504544 
1 1 1    5    6   37 o   61.646   3.3695   39.427   3.8889   35.975   6.6488   41.222   4.7946   59.378   5.5987   63.913   3.7509 -4.534801 6.739051 
1 1 1    5    6   38 f   39.126   3.3705   15.543   2.3797   15.600   4.4550   15.520   2.8150   39.039   5.7059   39.213   3.5894 -0.1740646 6.740964 
1 1 1    5    6   39 o   53.927   3.1819   29.749   3.4007   34.243   4.8059   25.243   4.8128   58.100   4.1359   49.754   4.8366 8.346008 6.363800 
1 1 1    5    6   40 o   38.327   4.4757   15.332   3.1212   15.124   3.7890   15.773   5.5050   38.468   4.9248   38.185   7.4749 0.2830811 8.951394 
1 1 1    5    6   41 o   22.681   5.4651   4.9285   2.7958   4.4375   3.3533   6.0480   5.0633   20.885   6.9036   24.478   8.4741 -3.593037 10.93023 
1 1 1    5    6   42 o   74.747   2.8128   57.272   4.1663   54.493   6.2391   59.508   5.5973   72.991   4.2739   76.504   3.6581 -3.513634 5.625666 
1 1 1    5    6   43 o   51.469   2.8572   26.957   2.7696   27.542   4.8221   26.669   3.3834   51.689   4.6645   51.248   3.3010 0.4412155 5.714401 
1 1 1    5    6   44 o   71.303   3.1855   53.869   3.9642   49.792   7.6249   55.378   4.6407   68.803   5.5411   73.803   3.1439 -5.000465 6.370918 
1 1 1    5    6   45 o   16.806   4.1127   2.7618   1.6050   2.8076   2.8630   2.7408   1.9383   17.360   6.3355   16.253   5.2458 1.106863 8.225375 
1 1 1    5    6   46 o   11.832   3.5981   0.0711   1.5276  -0.7325   2.4974   0.5514   1.9310   11.714   5.2252   11.949   4.9481 -0.2354736 7.196292 
1 1 1    5    6   47 o   46.889   5.5847   27.052   3.3249   23.197   8.9220   27.673   3.5831   41.934   10.621   51.845   3.4555 -9.911758 11.16945 
1 1 1    5    6   48 o   25.118   4.2331   6.6786   2.0212   9.0898   3.4888   5.4606   2.4797   28.196   6.3408   22.040   5.6097 6.156549 8.466105 
1 1 1    5    6   49 o   53.256   2.9506   29.716   3.0207   30.633   5.0363   29.201   3.7751   53.519   4.7052   52.994   3.5618 0.5253296 5.901291 
1 1 1    5    6   50 o   35.545   3.5107   12.431   2.3138   17.473   4.3836   10.484   2.7243   39.733   5.5164   31.357   4.3439 8.375273 7.021383 
1 1 1    5    6   51 o   32.646   3.3122   11.250   2.1308   13.454   3.3859   9.8051   2.7418   35.151   4.8162   30.141   4.5482 5.009956 6.624382 
1 1 1    5    6   52 o   13.927   3.6587   0.9849   1.4471   3.8628   2.4193  -0.6183   1.8057   18.150   5.8610   9.7028   4.3809 8.447556 7.317334 
1 1 1    5    6   53 o   31.990   3.7059   11.929   2.1866   12.342   2.7432   11.210   3.6213   33.708   4.0691   30.272   6.1949 3.435587 7.411753 
1 1 1    5    6   54 o   14.002   3.6086   2.0059   1.3020   2.3371   1.9963   1.7607   1.7176   14.734   5.2987   13.270   4.9002 1.463379 7.217225 
1 1 1    5    7    0 f  152.039   4.1290  232.327   17.699  232.327   17.699  232.327   17.699  152.039   5.8392  152.039   5.8392 -0.000000 0.000000 
1 1 1    5    7    1 o  437.781   8.0042  1925.71   70.075  1954.59   99.085  1896.81   99.118  441.081   11.232  434.481   11.406 6.599915 16.00830 
1 1 1    5    7    2 o  413.454   7.6563  1717.88   63.238  1812.03   89.410  1623.65   89.453  424.845   10.523  402.063   11.124 22.78220 15.31259 
1 1 1    5    7    3 o  195.748   4.5916  383.732   17.975  386.849   25.358  380.583   25.484  196.549   6.4507  194.947   6.5361 1.601868 9.183252 
1 1 1    5    7    4 f  228.613   5.0517  524.493   23.035  567.626   32.523  481.072   32.631  238.078   6.8302  219.147   7.4450 18.93137 10.10343 
1 1 1    5    7    5 o  344.769   5.6551  1184.92   36.863  1208.71   63.801  1173.00   45.165  347.255   9.1864  342.283   6.5977 4.972656 11.31017 
1 1 1    5    7    6 o  172.343   4.2908   0.0000   0.0000  ?   ?   297.160   14.790  ?   ?   172.343   4.2908      ?      ? 
1 1 1    5    7    7 o  277.422   5.7061   0.0000   0.0000  ?   ?   770.229   31.660  ?   ?   277.422   5.7061      ?      ? 
1 1 1    5    7    8 o  687.490   12.014   0.0000   0.0000  ?   ?   4741.98  165.197  ?   ?   687.490   12.014      ?      ? 
1 1 1    5    7    9 o  233.074   4.9270   0.0000   0.0000  ?   ?   543.532   22.967  ?   ?   233.074   4.9270      ?      ? 
1 1 1    5    7   10 o  581.427   10.235   0.0000   0.0000  ?   ?   3388.58  119.013  ?   ?   581.427   10.235      ?      ? 
1 1 1    5    7   11 o  466.737   5.7622  2181.87   53.783  2141.40   75.918  2222.65   76.205  462.387   8.2094  471.088   8.0882 -8.701538 11.52442 
1 1 1    5    7   12 o   44.595   2.8813   19.877   2.5675   18.721   3.5772   21.106   3.6874   43.258   4.1347   45.932   4.0139 -2.673969 5.762553 
1 1 1    5    7   13 o  573.123   8.6779  3295.24   93.837  3288.57  114.964  3308.56  162.426  572.653   10.038  573.593   14.159 -0.9395142 17.35581 
1 1 1    5    7   14 o  274.431   4.8075  750.944   24.960  744.259   30.608  764.214   43.123  272.678   5.6124  276.184   7.8069 -3.505402 9.614979 
1 1 1    5    7   15 o   45.610   3.6202   22.398   3.0446   26.453   3.8752   15.859   4.9213   51.420   3.7682   39.799   6.1826 11.62107 7.240445 
1 1 1    5    7   16 f  269.833   4.7158  726.239   24.084  719.907   29.550  738.767   41.566  268.159   5.5099  271.507   7.6547 -3.347229 9.431527 
1 1 1    5    7   17 o   36.966   4.2808   13.953   3.0707   15.990   4.3677   11.962   4.3181   39.956   5.4656   33.976   6.5899 5.980682 8.561531 
1 1 1    5    7   18 o  299.488   5.1387  909.033   28.911  927.442   35.473  872.614   49.895  304.222   5.8301  294.753   8.4638 9.468903 10.27748 
1 1 1    5    7   19 o  377.098   6.1583  1437.18   43.690  1453.34   53.559  1405.04   75.532  380.609   7.0360  373.587   10.109 7.022339 12.31658 
1 1 1    5    7   20 o   65.988   3.1940   43.957   4.0274   44.790   5.0298   42.468   6.7227   66.884   3.7601   65.092   5.1640 1.792526 6.387903 
1 1 1    5    7   21 f  203.209   4.7387  413.896   19.259  413.896   19.259  ?   ?   203.209   4.7387  ?   ?       ?      ? 
1 1 1    5    7   22 f  172.121   3.7122  293.111   11.958  308.437   21.269  286.026   14.461  175.283   6.0669  168.959   4.2793 6.323318 7.424312 
1 1 1    5    7   23 o  115.106   2.4483  132.940   5.4747  131.538   8.8429  133.811   6.9714  114.594   3.8584  115.618   3.0148 -1.023773 4.896567 
1 1 1    5    7   24 o  231.574   3.1522  534.904   14.289  550.751   22.819  524.682   18.327  234.324   4.8691  228.824   4.0045 5.500443 6.304306 
1 1 1    5    7   25 o   61.030   3.0275   38.240   3.5729   41.571   4.6295   33.333   5.6184   64.418   3.5933   57.641   4.8736 6.777706 6.055088 
1 1 1    5    7   26 o   73.482   3.0911   53.744   4.4241   52.468   5.6172   55.829   7.1797   72.361   3.8813   74.602   4.8120 -2.240692 6.182237 
1 1 1    5    7   27 o  117.224   3.2778  140.443   7.3622  147.785   9.3152  128.225   12.016  121.439   3.8353  113.009   5.3166 8.430237 6.555608 
1 1 1    5    7   28 o   56.662   3.1889   32.717   3.5565   37.368   4.8761   27.429   5.1987   61.053   3.9933   52.271   4.9729 8.782127 6.377772 
1 1 1    5    7   29 o   55.252   3.3878   30.642   3.7418   30.480   5.2046   30.815   5.3833   55.104   4.7225   55.400   4.8586 -0.2957802 6.775538 
1 1 1    5    7   30 o  206.225   4.6004  426.818   18.931  468.074   27.729  390.803   25.908  215.539   6.4325  196.912   6.5786 18.62675 9.200842 
1 1 1    5    7   31 o   64.632   4.1055   40.148   4.9832   47.736   9.0183   36.813   5.9789   68.757   6.5581   60.506   4.9407 8.250412 8.210934 
1 1 1    5    7   32 o   22.856   5.6798   3.0920   2.1320   8.1675   6.8351   2.5450   2.2440   29.148   9.8563   16.565   5.6474 12.58338 11.35960 
1 1 1    5    7   33 o  142.113   3.5161  204.527   9.5921  207.230   12.033  199.815   15.886  143.565   4.1909  140.662   5.6470 2.902313 7.032188 
1 1 1    5    7   34 o   51.199   3.2643   26.621   3.3148   28.357   4.5064   24.573   4.8931   53.065   4.2462   49.334   4.9592 3.730476 6.528649 
1 1 1    5    7   35 o   85.617   3.6459   74.070   6.2328   77.129   9.1383   71.409   8.5230   87.249   5.2369   83.985   5.0741 3.264099 7.291857 
1 1 1    5    7   36 o   42.574   3.7780   18.497   3.1885   17.818   4.7871   19.038   4.2748   41.818   5.7237   43.330   4.9328 -1.511959 7.556032 
1 1 1    5    7   37 o   99.836   3.8292  101.944   7.6215   96.926   11.042  106.509   10.533   97.389   5.6692  102.283   5.1488 -4.893700 7.658314 
1 1 1    5    7   38 o   51.326   3.3483   26.950   3.4127   28.883   4.6759   24.748   4.9924   53.367   4.3808   49.284   5.0649 4.082981 6.696600 
1 1 1    5    7   39 o  113.481   2.8550  130.835   6.4615  126.428   9.3995  134.784   8.8971  111.597   4.2113  115.365   3.8561 -3.768028 5.710058 
1 1 1    5    7   40 o   62.182   4.3959   39.358   5.4669   39.358   5.4669  ?   ?    62.182   4.3959  ?   ?       ?      ? 
1 1 1    5    7   41 o   58.608   4.1727   37.944   4.4477   42.459   5.4988   29.400   7.5640   64.503   4.2625   52.713   7.1747 11.78943 8.345349 
1 1 1    5    7   42 o   39.735   3.4751   16.278   2.7612   16.698   3.9242   15.866   3.8859   40.252   4.8746   39.218   4.9542 1.034424 6.950273 
1 1 1    5    7   43 f   61.773   3.7535   39.684   4.4298   39.673   5.5146   39.705   7.4377   62.119   4.4387   61.426   6.0542 0.6929932 7.507023 
1 1 1    5    7   44 o   40.286   3.7626   18.715   2.5345   13.752   4.5814   20.903   3.0425   35.282   6.7339   45.290   3.3590 -10.00809 7.525197 
1 1 1    5    7   45 o   39.548   3.9325   14.218   2.4356   20.873   6.0326   12.922   2.6623   43.646   6.9108   35.449   3.7550 8.196445 7.865068 
1 1 1    5    7   46 o   43.062   3.3611   19.723   2.6681   18.852   4.7305   20.130   3.2312   41.926   5.6416   44.198   3.6553 -2.272644 6.722232 
1 1 1    5    7   47 f   26.980   5.7626   6.9034   2.3207   11.698   7.4212   6.3838   2.4433   29.942   10.269   24.019   5.2317 5.923151 11.52524 
1 1 1    5    7   48 o   43.917   5.5024   22.744   3.1298   22.388   8.5347   22.799   3.3642   40.906   10.405   46.927   3.5845 -6.021042 11.00483 
1 1 1    5    7   49 o   29.463   4.2893   9.8309   2.2300   9.8825   4.2743   9.8116   2.6140   28.489   7.4266   30.437   4.2941 -1.948271 8.578629 
1 1 1    5    7   50 o   23.019   4.4873   6.2733   1.9729   5.8583   3.9681   6.4096   2.2739   22.077   7.5099   23.962   4.9139 -1.885029 8.974685 
1 1 1    5    7   51 o   35.097   4.4446   13.916   2.9978   19.219   4.6702   10.199   3.9096   41.303   5.6536   28.891   6.8595 12.41160 8.889127 
1 1 1    5    7   52 o   23.790   5.0230   7.3850   2.5774   6.1324   4.4341   8.0241   3.1675   21.842   7.8929   25.738   6.2147 -3.895315 10.04592 
1 1 1    5    7   53 o   34.822   3.6798   14.192   2.4238   15.469   3.2036   12.481   3.7069   37.544   4.2664   32.100   5.9968 5.444126 7.359582 
1 1 1    5    7   54 o   13.657   3.4839   1.8762   1.2721   0.8956   1.8687   2.7231   1.7365   11.893   4.8896   15.421   4.9641 -3.527994 6.967763 
1 1 1    5    8    0 o   18.344   5.4581   4.7636   2.8353   4.7636   2.8353   4.7636   2.8353   18.344   7.7190   18.344   7.7190 -0.000000 0.000000 
1 1 1    5    8    1 o  198.668   3.9441  391.786   14.828  405.074   25.702  385.156   18.153  201.143   6.3890  196.192   4.6264 4.951401 7.888195 
1 1 1    5    8    2 o  195.273   3.9815  384.543   14.609  373.182   25.282  390.238   17.899  193.061   6.5478  197.486   4.5317 -4.425751 7.963040 
1 1 1    5    8    3 o  389.912   7.3100   0.0000   0.0000  ?   ?   1522.54   57.005  ?   ?   389.912   7.3100      ?      ? 
1 1 1    5    8    4 o  104.837   3.7527   0.0000   0.0000  ?   ?   109.948   7.8685  ?   ?   104.837   3.7527      ?      ? 
1 1 1    5    8    5 o  275.589   5.5638   0.0000   0.0000  ?   ?   760.069   30.666  ?   ?   275.589   5.5638      ?      ? 
1 1 1    5    8    6 o  585.303   9.1874  3492.42  100.535  3286.50  174.154  3595.34  123.121  571.733   15.230  598.873   10.279 -27.14014 18.37471 
1 1 1    5    8    7 o  211.396   4.2018  447.772   16.717  445.657   29.028  448.822   20.448  210.993   6.8789  211.798   4.8274 -0.8056488 8.403692 
1 1 1    5    8    8 o  303.355   6.0841  922.689   36.867  872.451   52.265  972.439   52.011  295.113   8.8551  311.596   8.3459 -16.48291 12.16825 
1 1 1    5    8    9 o  499.329   7.7182  2497.91   72.726  2493.69   89.116  2506.34  125.839  498.918   8.9309  499.739   12.590 -0.8205261 15.43636 
1 1 1    5    8   10 o  378.260   5.9489  1471.90   38.451  1509.83   44.417  1358.44   76.815  388.417   5.7176  368.103   10.434 20.31390 11.89782 
1 1 1    5    8   11 o  312.607   4.7992  976.932   26.015  975.508   30.048  981.194   51.986  312.242   4.8117  312.973   8.3053 -0.7311096 9.598414 
1 1 1    5    8   12 o  533.501   7.6197  2854.95   70.391  2854.67   81.283  2855.79  140.766  533.870   7.6126  533.132   13.202 0.7371216 15.23942 
1 1 1    5    8   13 o  266.480   4.7039  705.786   23.759  694.811   29.148  727.518   41.015  263.471   5.5315  269.490   7.6097 -6.018799 9.407705 
1 1 1    5    8   14 o  202.624   4.0770  417.201   15.509  429.744   19.066  392.672   26.662  207.233   4.6003  198.016   6.7324 9.216660 8.153988 
1 1 1    5    8   15 o  274.474   4.8588  754.810   25.184  755.268   30.898  753.905   43.469  274.672   5.6246  274.277   7.9243 0.3948364 9.717533 
1 1 1    5    8   16 o  497.041   7.8742  2531.88   73.060  2624.68   89.543  2347.06  126.367  511.447   8.7539  482.634   13.091 28.81375 15.74849 
1 1 1    5    8   17 o  586.108   10.403  3479.15  121.946  3489.17  172.421  3469.13  172.494  586.964   14.688  585.251   14.737 1.712830 20.80613 
1 1 1    5    8   18 o  317.903   5.4172  1030.15   32.253  1061.47   39.571  968.148   55.668  325.429   6.0798  310.377   8.9678 15.05237 10.83444 
1 1 1    5    8   19 o  186.292   3.8852  347.876   13.703  347.984   16.856  347.664   23.531  186.402   4.5214  186.182   6.3195 0.2203217 7.770383 
1 1 1    5    8   20 o  141.891   4.1368  201.663   11.739  201.663   11.739  ?   ?   141.891   4.1368  ?   ?       ?      ? 
1 1 1    5    8   21 o  197.515   6.7362  391.980   26.610  391.980   26.610  ?   ?   197.515   6.7362  ?   ?       ?      ? 
1 1 1    5    8   22 o  106.076   2.6068  112.551   5.5268  116.512   7.9937  108.923   7.6498  107.861   3.7055  104.291   3.6675 3.570587 5.213629 
1 1 1    5    8   23 o  190.090   3.2199  362.183   12.240  364.940   17.486  359.534   17.138  190.797   4.5824  189.384   4.5248 1.412613 6.439872 
1 1 1    5    8   24 o  137.051   2.8376  188.407   7.7699  183.290   11.146  193.245   10.837  135.231   4.1209  138.871   3.9020 -3.639923 5.675158 
1 1 1    5    8   25 o   31.616   3.1897   9.6737   1.8675   15.275   2.9913   6.0956   2.3907   39.045   3.8306   24.187   5.1012 14.85767 6.379351 
1 1 1    5    8   26 o  195.045   3.9241  384.800   14.532  391.099   18.006  373.034   24.609  197.483   4.5589  192.607   6.3883 4.876053 7.848238 
1 1 1    5    8   27 o  114.735   3.2549  133.072   7.2031  136.051   9.1140  128.116   11.757  116.509   3.9113  112.962   5.2038 3.546967 6.509842 
1 1 1    5    8   28 o  171.147   3.6905  303.395   11.891  324.699   14.839  265.163   19.878  179.947   4.1231  162.348   6.1220 17.59979 7.380957 
1 1 1    5    8   29 o  149.516   3.5151  229.812   10.011  243.791   12.613  206.010   16.459  155.915   4.0448  143.116   5.7501 12.79814 7.030281 
1 1 1    5    8   30 o  173.904   4.2868  302.408   14.858  333.878   22.116  276.519   20.059  182.091   6.0727  165.717   6.0521 16.37378 8.573532 
1 1 1    5    8   31 f  156.493   4.2009  245.271   13.091  265.732   19.666  228.988   17.544  162.285   6.0590  150.700   5.8207 11.58534 8.401897 
1 1 1    5    8   32 o  178.667   4.5461  322.540   16.200  326.392   23.876  319.255   22.052  179.586   6.6475  177.748   6.2032 1.837723 9.092225 
1 1 1    5    8   33 o  134.765   4.0795  183.707   10.970  182.679   16.039  184.610   15.038  134.358   5.9686  135.171   5.5627 -0.8129730 8.158953 
1 1 1    5    8   34 o   49.469   4.0158   23.435   3.8034   29.568   6.6459   20.448   4.6380   53.962   6.1580   44.977   5.1560 8.985043 8.031539 
1 1 1    5    8   35 o   31.784   4.8184   10.500   2.8238   11.313   4.9664   10.111   3.4327   32.508   7.7394   31.060   5.7418 1.447430 9.636770 
1 1 1    5    8   36 o   29.453   4.4222   8.9470   2.4907   10.768   3.9491   7.7440   3.2096   31.892   6.4170   27.014   6.0865 4.877623 8.844398 
1 1 1    5    8   37 f   21.321   4.8370   4.4096   2.1878   5.1824   4.0250   4.0855   2.6065   22.768   7.5635   19.873   6.0314 2.895943 9.673902 
1 1 1    5    8   38 o   51.330   3.5480   26.826   3.6352   29.240   5.2311   24.571   5.0552   53.588   4.8809   49.073   5.1507 4.514233 7.095942 
1 1 1    5    8   39 o  119.873   4.1937  145.880   10.054  145.880   10.054  ?   ?   119.873   4.1937  ?   ?       ?      ? 
1 1 1    5    8   40 o   35.279   4.0985   12.910   2.8214   14.549   4.1979   11.561   3.8104   37.588   5.5840   32.969   6.0007 4.619198 8.196972 
1 1 1    5    8   41 o   27.305   4.3159   8.2150   2.2015   7.0321   3.9368   8.7533   2.6556   25.380   7.3397   29.229   4.5427 -3.849314 8.631800 
1 1 1    5    8   42 o   62.523   3.1544   39.900   3.9298   44.998   5.7935   35.556   5.3482   66.232   4.3737   58.814   4.5467 7.417450 6.308826 
1 1 1    5    8   43 o   56.195   3.2792   31.690   3.6337   39.678   5.6879   26.182   4.7232   62.034   4.5846   50.356   4.6898 11.67813 6.558406 
1 1 1    5    8   44 o   34.791   4.9302   13.404   3.3607   16.259   4.7756   10.603   4.7303   39.102   6.1065   30.480   7.7420 8.622490 9.860421 
1 1 1    5    8   45 o   14.532   4.5111  -0.2460   2.4822  -0.9246   4.0250   0.1705   3.1531   14.855   6.6297   14.209   6.1194 0.6460943 9.022190 
1 1 1    5    8   46 o   43.429   3.3501   18.869   2.6495   22.230   5.0491   17.592   3.1125   45.579   5.5388   41.278   3.7701 4.301331 6.700128 
1 1 1    5    8   47 o   60.193   4.0238   33.605   3.6060   49.045   9.4734   30.989   3.8995   65.633   7.2169   54.752   3.5611 10.88115 8.047661 
1 1 1    5    8   48 o   24.750   5.7838   5.0208   1.9975   11.498   7.6270   4.5438   2.0698   29.300   10.375   20.200   5.1154 9.099369 11.56756 
1 1 1    5    8   49 o   27.692   4.2137   7.3989   2.0656   12.765   4.1323   5.6117   2.3849   33.146   6.4641   22.237   5.4071 10.90846 8.427365 
1 1 1    5    8   50 o   24.836   4.4204   6.0202   1.9429   10.390   4.0765   4.7359   2.2101   29.291   7.0361   20.382   5.3528 8.909697 8.840813 
1 1 1    5    8   51 o   24.858   4.9888   6.4001   2.6263   12.824   4.6628   3.4156   3.1784   31.893   7.4395   17.823   6.6488 14.07010 9.977613 
1 1 1    5    8   52 o   16.477   4.6364   2.3564   2.1774   3.4188   3.7722   1.8256   2.6664   18.115   7.1224   14.839   5.9377 3.275660 9.272747 
1 1 1    5    8   53 o   18.435   4.5733   4.0404   2.1135   2.9437   2.8780   5.3242   3.1139   16.442   6.2773   20.428   6.6526 -3.986107 9.146640 
1 1 1    5    8   54 o   15.509   3.9125   2.5882   1.6993   0.2792   2.7139   4.0773   2.1794   12.652   5.5627   18.365   5.5034 -5.713407 7.824996 
1 1 1    5    9    0 o  544.161   9.6663  2973.61  148.567  2973.61  148.567  2973.61  148.567  544.161   13.670  544.161   13.670 -0.000000 0.000000 
1 1 1    5    9    1 o  182.516   4.4106  333.960   16.052  365.305   22.777  303.031   22.626  191.045   5.9612  173.986   6.5021 17.05879 8.821174 
1 1 1    5    9    2 o  691.200   12.077  4814.48  166.804  4580.77  235.919  5048.10  235.873  674.297   17.494  708.104   16.655 -33.80646 24.15423 
1 1 1    5    9    3 f  299.498   5.9343  898.502   35.545  909.342   50.339  887.724   50.198  301.302   8.3536  297.694   8.4311 3.607635 11.86869 
1 1 1    5    9    4 o  303.924   6.0191  925.317   36.584  916.071   51.840  934.490   51.637  302.408   8.5711  305.440   8.4529 -3.032104 12.03812 
1 1 1    5    9    5 o  610.716   10.803  3750.99  131.878  3611.15  186.600  3890.54  186.409  599.277   15.569  622.154   14.981 -22.87738 21.60588 
1 1 1    5    9    6 o  281.675   5.6737  794.517   31.960  807.988   45.355  781.231   45.044  284.048   7.9837  279.301   8.0637 4.746857 11.34734 
1 1 1    5    9    7 o  511.079   7.6586  2689.30   66.876  2758.30   77.251  2482.91  133.605  524.876   7.3589  497.282   13.434 27.59430 15.31714 
1 1 1    5    9    8 o  566.315   8.7742  3259.71   93.090  3340.81  114.071  3098.02  161.070  577.357   9.8787  555.273   14.504 22.08459 17.54834 
1 1 1    5    9    9 o  210.422   3.8521  437.603   14.151  431.987   16.356  454.322   28.220  207.805   3.9354  213.039   6.6232 -5.233582 7.704165 
1 1 1    5    9   10 o  497.119   7.1593  2441.81   62.085  2405.42   71.701  2550.83  124.106  490.126   7.3146  504.112   12.309 -13.98578 14.31865 
1 1 1    5    9   11 o  415.151   4.9100  1732.36   39.850  1757.94   51.412  1693.85   63.070  419.065   6.1341  411.238   7.6684 7.827484 9.819939 
1 1 1    5    9   12 o  450.553   5.2542  2033.37   46.369  2033.59   59.816  2033.05   73.402  450.658   6.6365  450.448   8.1477 0.2091675 10.50850 
1 1 1    5    9   13 o  199.916   2.9833  397.654   11.685  389.105   15.006  410.825   18.626  197.212   3.8045  202.620   4.5962 -5.408142 5.966516 
1 1 1    5    9   14 o  254.259   3.4874  646.134   17.356  642.818   22.327  651.196   27.588  253.456   4.4046  255.061   5.4081 -1.604553 6.974800 
1 1 1    5    9   15 o  246.604   4.5834  608.411   21.377  606.861   26.247  611.464   36.842  246.205   5.3303  247.002   7.4578 -0.7970428 9.166829 
1 1 1    5    9   16 o  205.303   3.3042  422.001   13.566  413.675   19.141  430.405   19.230  203.266   4.7082  207.340   4.6373 -4.073471 6.608492 
1 1 1    5    9   17 o   55.632   3.2028   30.945   3.4460   30.817   4.3465   31.160   5.6542   55.487   3.9167   55.777   5.0686 -0.2900581 6.405512 
1 1 1    5    9   18 o  192.372   4.5607  371.104   17.547  372.382   24.778  369.819   24.853  192.706   6.4289  192.039   6.4708 0.6678162 9.121478 
1 1 1    5    9   19 o   96.840   3.2033   95.890   5.8753  100.453   7.3244   87.656   9.8392  100.168   3.6561   93.512   5.2609 6.655945 6.406600 
1 1 1    5    9   20 o   84.747   3.8965   71.934   6.6044   71.934   6.6044  ?   ?    84.747   3.8965  ?   ?       ?      ? 
1 1 1    5    9   21 o  241.936   5.2451  588.735   25.377  589.004   36.185  588.475   35.598  241.980   7.4769  241.893   7.3581 0.8616638E-01 10.49029 
1 1 1    5    9   22 o  193.931   3.9712  379.549   14.531  383.973   17.865  370.901   24.979  195.725   4.5638  192.136   6.5003 3.588959 7.942404 
1 1 1    5    9   23 o  122.659   2.7260  150.646   6.6842  153.444   9.6332  148.049   9.2823  123.754   3.8921  121.564   3.8179 2.190445 5.451975 
1 1 1    5    9   24 o  102.437   2.7055  105.252   5.5336  103.026   8.0126  107.282   7.6513  101.393   3.9512  103.480   3.6970 -2.086502 5.411098 
1 1 1    5    9   25 o  101.254   2.6666  102.766   5.3944  101.677   7.7871  103.771   7.4797  100.733   3.8652  101.775   3.6746 -1.041634 5.333197 
1 1 1    5    9   26 o   54.428   3.1483   29.780   3.2482   29.471   5.5496   29.942   4.0061   54.188   5.1207   54.668   3.6640 -0.4800873 6.296526 
1 1 1    5    9   27 o  275.714   4.8471  764.155   25.399  760.739   31.343  770.689   43.348  275.126   5.6961  276.302   7.8442 -1.175873 9.694216 
1 1 1    5    9   28 o  134.307   3.4351  183.828   8.8198  191.038   11.086  171.395   14.558  138.032   4.0157  130.582   5.5743 7.450363 6.870111 
1 1 1    5    9   29 o  116.525   3.2918  139.564   7.3632  149.572   9.3968  123.644   11.852  122.138   3.8468  110.912   5.3428 11.22581 6.583548 
1 1 1    5    9   30 o   58.723   4.3174   31.992   4.5546   41.149   9.0644   28.899   5.2680   63.819   7.1016   53.626   4.9118 10.19335 8.634703 
1 1 1    5    9   31 o   61.126   4.8745   0.0000   0.0000  ?   ?    37.592   5.9592  ?   ?    61.126   4.8745      ?      ? 
1 1 1    5    9   32 o  108.910   5.2306   0.0000   0.0000  ?   ?   119.540   11.393  ?   ?   108.910   5.2306      ?      ? 
1 1 1    5    9   33 o   71.773   3.6713   50.603   5.1853   60.231   8.2899   44.415   6.6459   77.203   5.3688   66.342   5.0088 10.86173 7.342523 
1 1 1    5    9   34 o   53.501   3.3438   28.745   3.5443   34.665   5.2122   23.653   4.8338   58.627   4.4452   48.374   4.9963 10.25348 6.687515 
1 1 1    5    9   35 o   69.118   3.2198   49.122   4.3738   55.230   5.9308   41.839   6.4763   73.995   4.0076   64.241   5.0406 9.753571 6.439587 
1 1 1    5    9   36 o  121.515   3.4046  152.592   7.9784  161.863   10.217  138.102   12.772  126.590   4.0355  116.439   5.4845 10.15047 6.809174 
1 1 1    5    9   37 o   66.371   3.3563   44.865   4.4400   46.113   6.0872   43.446   6.4905   67.410   4.5150   65.332   4.9673 2.078178 6.712648 
1 1 1    5    9   38 o   15.285   4.2402   1.4921   1.6562   1.5348   3.4711   1.4795   1.8846   16.847   6.7606   13.723   5.1197 3.123446 8.480435 
1 1 1    5    9   39 o  101.827   4.2732  105.356   8.7024  105.356   8.7024  ?   ?   101.827   4.2732  ?   ?       ?      ? 
1 1 1    5    9   40 o   80.712   3.2724   67.917   5.1660   77.317   6.9753   56.498   7.6884   87.241   3.9977   74.183   5.1820 13.05761 6.544868 
1 1 1    5    9   41 o   14.412   4.2613   0.5483   1.5818   1.7313   3.9099   0.3168   1.7296   17.649   7.1368   11.174   4.6584 6.475080 8.522609 
1 1 1    5    9   42 o   74.663   3.3169   58.563   4.8459   68.985   6.6719   46.926   7.0499   82.111   4.0627   67.216   5.2442 14.89474 6.633803 
1 1 1    5    9   43 o   17.388   5.1532   1.0770   3.0054   0.5868   4.0566   1.6733   4.4747   16.492   7.0164   18.283   7.5492 -1.791399 10.30636 
1 1 1    5    9   44 o   48.986   3.2570   24.045   3.0262   27.590   5.3224   22.351   3.6787   51.328   5.1847   46.644   3.9434 4.684483 6.513945 
1 1 1    5    9   45 o   25.748   5.7751   7.6435   3.3452   6.7158   4.5982   8.6866   4.8757   24.323   8.0842   27.173   8.2494 -2.850000 11.55016 
1 1 1    5    9   46 o   59.630   3.2765   36.661   3.8511   46.563   5.8404   29.043   5.1225   66.786   4.3725   52.475   4.8810 14.31141 6.553049 
1 1 1    5    9   47 o   20.547   5.7298   4.0798   3.2147  -0.4940   7.6709   5.0542   3.5406   19.880   8.9999   21.213   7.0938 -1.332832 11.45952 
1 1 1    5    9   48 o   15.931   5.1990  -1.1507   2.2515   3.0780   7.1180  -1.6208   2.3734   21.448   9.2146   10.414   4.8176 11.03375 10.39798 
1 1 1    5    9   49 o   14.024   3.9809   1.4228   1.6912  -1.7835   3.6617   2.2922   1.9068   13.101   6.0309   14.946   5.1978 -1.845676 7.961701 
1 1 1    5    9   50 o   22.250   4.8089   4.5355   2.0025   9.3404   4.4539   3.3181   2.2419   27.207   7.7871   17.293   5.6448 9.914465 9.617839 
1 1 1    5    9   51 o   21.374   5.0535   5.7155   2.4791   4.9286   4.5759   6.0425   2.9494   20.441   7.8858   22.306   6.3218 -1.864908 10.10701 
1 1 1    5    9   52 o   11.413   3.4880   0.1872   1.4587  -0.1044   2.1517   0.4351   1.9844   11.253   4.9502   11.574   4.9153 -0.3216906 6.976016 
1 1 1    5    9   53 o   17.346   4.4433   3.4572   1.9363   3.2501   2.4328   3.8150   3.1982   16.733   5.8661   17.958   6.6754 -1.224789 8.886638 
1 1 1    5    9   54 o   27.286   3.9300   8.6895   2.0310   10.674   3.3057   7.4864   2.5741   29.563   5.7976   25.008   5.3073 4.555050 7.860019 
1 1 1    5   10    0 o  229.056   5.0242  526.479   32.481  526.479   32.481  526.479   32.481  229.056   7.1053  229.056   7.1053 -0.000000 0.000000 
1 1 1    5   10    1 o  364.981   6.8883  1335.03   50.279  1352.96   71.144  1317.13   71.067  367.434   9.6811  362.527   9.8016 4.907532 13.77662 
1 1 1    5   10    2 o  473.454   8.5707  2250.09   81.101  2155.24  114.722  2344.85  114.666  463.442   12.377  483.466   11.859 -20.02451 17.14137 
1 1 1    5   10    3 o  142.267   3.4490  200.870   9.3194  197.388   11.453  207.693   16.033  140.469   4.0767  144.065   5.5644 -3.596893 6.897988 
1 1 1    5   10    4 o  227.878   4.2586  512.352   18.443  496.902   22.615  543.023   31.865  222.849   5.0741  232.906   6.8408 -10.05765 8.517207 
1 1 1    5   10    5 o  539.706   8.2481  2910.01   84.126  2886.23  103.074  2957.45  145.592  536.681   9.6029  542.731   13.413 -6.049194 16.49616 
1 1 1    5   10    6 o   89.660   2.3834   81.337   4.1701   85.059   5.4102   75.890   6.5453   92.219   2.9334   87.101   3.7573 5.117363 4.766751 
1 1 1    5   10    7 o  517.733   6.5382  2685.93   67.693  2731.18   95.743  2640.71   95.723  522.101   9.1690  513.364   9.3231 8.736511 13.07636 
1 1 1    5   10    8 o  253.486   3.4184  638.761   17.020  621.750   21.948  664.425   26.958  249.292   4.4020  257.680   5.2309 -8.388733 6.836715 
1 1 1    5   10    9 o  562.568   6.3987  3173.51   70.505  3182.03   91.001  3160.70  111.516  563.632   8.0727  561.503   9.9301 2.129333 12.79750 
1 1 1    5   10   10 o  426.043   5.0642  1822.72   42.206  1842.44   54.457  1793.06   66.789  429.000   6.3470  423.086   7.8931 5.914703 10.12845 
1 1 1    5   10   11 o  389.542   4.6169  1508.15   35.341  1461.82   45.576  1578.03   55.969  382.134   5.9633  396.950   7.0499 -14.81558 9.233748 
1 1 1    5   10   12 o  358.575   4.2986  1285.73   30.203  1279.67   38.944  1294.89   47.844  357.557   5.4459  359.594   6.6525 -2.037292 8.597286 
1 1 1    5   10   13 f   86.545   2.4366   75.034   4.0771   75.338   5.1505   74.524   6.6725   86.785   2.9674   86.306   3.8656 0.4783630 4.873221 
1 1 1    5   10   14 o   99.741   2.4358   98.041   4.7426   93.103   6.0134  106.168   7.7140   96.472   3.1167  103.010   3.7443 -6.538040 4.871697 
1 1 1    5   10   15 o  355.148   4.3989  1267.49   30.540  1281.67   39.362  1246.06   48.409  357.726   5.5018  352.569   6.8652 5.156494 8.797738 
1 1 1    5   10   16 o  514.638   5.6884  2645.17   57.473  2588.80   74.119  2730.17   91.015  507.978   7.2955  521.299   8.7297 -13.32138 11.37681 
1 1 1    5   10   17 o  259.311   4.6590  673.022   22.858  670.421   28.070  678.141   39.383  258.684   5.4256  259.939   7.5755 -1.255219 9.318007 
1 1 1    5   10   18 o  155.401   4.1524  242.187   12.901  233.975   18.205  250.472   18.285  152.748   5.9591  158.054   5.7844 -5.306152 8.304815 
1 1 1    5   10   19 o  114.491   3.8079  131.271   8.7194  131.271   8.7194  ?   ?   114.491   3.8079  ?   ?       ?      ? 
1 1 1    5   10   20 o  159.512   6.1995  255.467   19.778  255.467   19.778  ?   ?   159.512   6.1995  ?   ?       ?      ? 
1 1 1    5   10   21 o  152.156   3.5438  231.827   10.241  231.146   12.631  233.133   17.498  151.894   4.1577  152.417   5.7401 -0.5232849 7.087688 
1 1 1    5   10   22 o   69.832   3.1338   48.765   4.2246   48.447   5.3117   49.311   6.9695   69.544   3.8189   70.119   4.9698 -0.5752335 6.267605 
1 1 1    5   10   23 o   68.817   2.6116   47.716   3.5702   44.519   5.2527   50.461   4.8674   66.654   3.9403   70.980   3.4287 -4.326660 5.223164 
1 1 1    5   10   24 o  161.983   3.0082  263.333   9.7344  252.874   13.902  273.393   13.635  158.812   4.3770  165.153   4.1278 -6.341599 6.016423 
1 1 1    5   10   25 f  217.203   3.3863  473.399   14.704  466.119   20.991  480.414   20.604  215.552   4.8692  218.855   4.7073 -3.303314 6.772527 
1 1 1    5   10   26 o   40.701   3.4104   16.852   2.7168   17.926   3.5659   15.366   4.1946   42.284   4.2166   39.118   5.3614 3.165817 6.820892 
1 1 1    5   10   27 o  228.286   4.3246  524.594   18.777  525.352   23.222  523.163   31.911  228.736   5.0762  227.837   7.0031 0.8982697 8.649287 
1 1 1    5   10   28 o   45.224   3.5768   20.569   3.2193   23.211   4.6011   18.035   4.5059   48.083   4.7845   42.364   5.3181 5.719128 7.153549 
1 1 1    5   10   29 o  209.912   4.1518  447.236   16.566  456.120   20.575  430.862   27.932  213.115   4.8273  206.709   6.7563 6.406082 8.303658 
1 1 1    5   10   31 o  108.006   5.2463   0.0000   0.0000  ?   ?   117.503   11.333  ?   ?   108.006   5.2463      ?      ? 
1 1 1    5   10   32 o  125.380   5.4451   0.0000   0.0000  ?   ?   158.639   13.654  ?   ?   125.380   5.4451      ?      ? 
1 1 1    5   10   33 o   63.805   3.2816   41.531   4.1062   51.054   5.8247   32.122   5.7896   71.221   4.0892   56.388   5.1338 14.83348 6.563280 
1 1 1    5   10   34 o   82.376   3.2223   70.576   5.1299   79.325   6.7345   58.481   7.9179   88.764   3.7935   75.989   5.2100 12.77580 6.444677 
1 1 1    5   10   35 o   25.909   7.7302   7.0432   4.3062   7.0432   4.3062  ?   ?    25.909   7.7302  ?   ?       ?      ? 
1 1 1    5   10   36 o   77.697   3.2699   62.808   4.9460   72.449   6.6542   50.904   7.3935   84.685   3.9288   70.710   5.2281 13.97546 6.539723 
1 1 1    5   10   37 o   32.201   4.2468   11.028   2.6340   9.4127   3.9499   12.322   3.5346   29.625   6.8057   34.778   5.0818 -5.153111 8.493674 
1 1 1    5   10   38 f  126.657   4.2245  162.841   10.701  162.841   10.701  ?   ?   126.657   4.2245  ?   ?       ?      ? 
1 1 1    5   10   39 o   79.184   3.3018   66.498   5.0066   82.145   6.7949   47.914   7.4051   90.054   3.7727   68.315   5.4199 21.73881 6.603642 
1 1 1    5   10   40 o   14.200   4.1457   0.7813   1.7073   0.9686   3.3807   0.7171   1.9781   15.891   6.5616   12.509   5.0688 3.382275 8.291421 
1 1 1    5   10   41 o   13.713   4.0923   0.7039   1.6527  -1.1489   3.8439   1.1241   1.8305   14.584   6.4945   12.843   4.9808 1.740248 8.184598 
1 1 1    5   10   42 o   56.232   3.5007   32.991   3.8183   43.282   5.5208   23.555   5.2865   64.963   4.2492   47.502   5.5645 17.46112 7.001366 
1 1 1    5   10   43 o   95.102   3.4331   97.507   6.2567  112.886   8.2460   76.640   9.6055  104.897   3.9305   85.306   5.6300 19.59127 6.866270 
1 1 1    5   10   44 o   16.070   4.6466   1.0774   2.1726   2.8058   4.0743   0.3907   2.5682   18.861   7.4063   13.280   5.6133 5.581317 9.293142 
1 1 1    5   10   45 o   70.390   3.4997   50.600   4.4720   56.294   8.4576   48.391   5.2687   72.333   5.8463   68.446   3.8488 3.886841 6.999469 
1 1 1    5   10   46 o   22.532   4.7037   5.8166   2.1933   5.1278   3.9767   6.1177   2.6294   21.649   7.5085   23.415   5.6676 -1.766039 9.407391 
1 1 1    5   10   47 o   26.521   5.8348   7.2259   2.2988   9.6259   8.2015   7.0212   2.3948   27.702   10.591   25.339   4.9003 2.363291 11.66954 
1 1 1    5   10   48 o   19.462   6.6497   0.0000   0.0000  ?   ?    4.1975   3.1111  ?   ?    19.462   6.6497      ?      ? 
1 1 1    5   10   49 o   44.712   4.3751   21.620   3.5965   25.434   6.6937   20.071   4.2644   46.420   7.2100   43.005   4.9580 3.415051 8.750187 
1 1 1    5   10   50 o   16.178   5.0752   0.5393   3.0998   1.5865   3.5945  -2.4997   6.1233   16.026   6.7005   16.330   7.6246 -0.3040924 10.15046 
1 1 1    5   10   51 o   16.290   4.3417   0.7254   2.1158   6.2767   3.6409  -2.1053   2.5999   22.221   7.1914   10.360   4.8668 11.86146 8.683444 
1 1 1    5   10   52 o   25.034   4.4542   7.8249   2.3346   10.598   3.2778   4.9694   3.3260   30.026   5.6654   20.042   6.8748 9.984106 8.908393 
1 1 1    5   10   53 o   16.541   4.1100   3.0197   1.8581   4.6836   2.4322   0.6873   2.8796   19.615   5.8004   13.467   5.8245 6.147904 8.220061 
1 1 1    5   11    0 o   38.175   2.9776   15.102   3.1469   15.102   3.1469   15.102   3.1469   38.175   4.2110   38.175   4.2110 -0.000000 0.000000 
1 1 1    5   11    1 o  374.519   4.9830  1404.21   37.325  1408.64   52.787  1399.79   52.783  375.110   7.0362  373.928   7.0579 1.181793 9.966040 
1 1 1    5   11    2 o  137.396   2.8063  188.916   7.7077  195.371   10.887  182.430   10.914  139.751   3.8951  135.042   4.0410 4.709457 5.612585 
1 1 1    5   11    3 o  268.828   3.9152  723.276   21.046  741.081   29.780  705.511   29.746  272.136   5.4715  265.520   5.6015 6.615662 7.830347 
1 1 1    5   11    4 o  416.590   5.4422  1738.99   45.294  1833.61   64.091  1644.58   64.020  427.933   7.4885  405.247   7.8989 22.68649 10.88440 
1 1 1    5   11    5 o  167.586   2.7655  278.993   9.1061  270.915   11.744  291.171   14.420  164.571   3.5681  170.602   4.2262 -6.031433 5.531020 
1 1 1    5   11    6 o  215.578   3.4349  465.081   14.806  477.772   20.942  452.399   20.935  218.520   4.7918  212.636   4.9227 5.884766 6.869829 
1 1 1    5   11    7 o  561.481   7.0257  3160.87   78.874  3074.67  111.536  3247.10  111.553  553.804   10.070  569.159   9.7998 -15.35529 14.05138 
1 1 1    5   11    8 o  333.621   4.1899  1121.16   27.299  1148.57   35.244  1080.05   43.160  338.786   5.2015  328.455   6.5701 10.33063 8.379883 
1 1 1    5   11    9 o   58.039   2.5244   33.717   2.8717   33.795   3.7110   33.600   4.5337   58.125   3.1923   57.953   3.9115 0.1723595 5.048850 
1 1 1    5   11   10 o  391.880   4.7048  1534.61   36.158  1521.89   46.661  1553.72   57.204  389.902   5.9837  393.857   7.2621 -3.955658 9.409686 
1 1 1    5   11   11 o  813.143   8.8699  6643.92  141.322  6639.09  182.413  6651.17  223.510  813.180   11.216  813.107   13.744 0.7318115E-01 17.73981 
1 1 1    5   11   12 o  242.487   3.2592  585.836   15.503  575.556   19.973  601.417   24.588  239.839   4.1638  245.136   5.0153 -5.297287 6.518442 
1 1 1    5   11   13 f  225.780   3.2051  509.469   14.163  506.812   18.217  513.528   22.519  225.055   4.0473  226.505   4.9709 -1.450363 6.410182 
1 1 1    5   11   14 o  352.250   4.4946  1256.19   30.825  1304.02   39.746  1184.00   48.831  360.840   5.5074  343.661   7.1045 17.17929 8.989154 
1 1 1    5   11   15 o  405.909   5.1494  1667.25   40.743  1721.28   52.553  1585.86   64.506  414.379   6.3412  397.438   8.1152 16.94098 10.29890 
1 1 1    5   11   16 o  246.019   3.3789  608.178   16.231  615.869   20.880  596.435   25.800  248.030   4.2091  244.008   5.2868 4.022476 6.757749 
1 1 1    5   11   17 o  192.891   3.0248  372.484   11.400  372.165   14.633  372.978   18.184  192.814   3.7945  192.969   4.7117 -0.1549225 6.049678 
1 1 1    5   11   18 o  187.941   3.9504  358.491   13.874  366.507   16.949  342.212   24.153  191.266   4.4308  184.616   6.5414 6.649948 7.900706 
1 1 1    5   11   19 o  121.521   5.3606   0.0000   0.0000  ?   ?   148.116   13.028  ?   ?   121.521   5.3606      ?      ? 
1 1 1    5   11   20 o  176.746   4.4584  313.546   15.753  318.860   22.693  308.603   21.884  178.183   6.3680  175.309   6.2416 2.874573 8.916782 
1 1 1    5   11   21 o  167.249   2.9622  280.158   9.9059  285.511   14.209  275.096   13.818  168.802   4.2087  165.697   4.1696 3.104584 5.924377 
1 1 1    5   11   22 o   49.353   2.7076   24.363   2.6586   24.782   3.9834   24.026   3.5701   49.731   4.0050   48.975   3.6448 0.7561340 5.415190 
1 1 1    5   11   23 o  200.977   3.2411  405.306   13.020  395.836   18.585  414.433   18.246  198.658   4.6778  203.295   4.4875 -4.637390 6.482239 
1 1 1    5   11   24 f  145.216   2.8536  211.424   8.2800  209.302   11.936  213.393   11.496  144.506   4.1300  145.926   3.9388 -1.420303 5.707141 
1 1 1    5   11   25 o  186.339   3.2123  348.576   11.959  335.766   17.081  360.892   16.749  182.963   4.6679  189.715   4.4142 -6.752563 6.424502 
1 1 1    5   11   26 o   23.185   4.2531   5.4617   1.9937   4.3289   2.6442   6.9543   3.0352   20.580   6.0360   25.789   5.9935 -5.208084 8.506175 
1 1 1    5   11   27 o  121.057   3.4118  148.563   7.9055  152.337   9.9123  141.965   13.105  123.261   4.0208  118.852   5.5131 4.408867 6.823595 
1 1 1    5   11   28 o  193.305   4.6749  377.132   18.045  356.878   25.713  396.789   25.331  188.132   6.8337  198.477   6.3812 -10.34587 9.349814 
1 1 1    5   11   29 o   75.559   3.4075   55.239   4.6492   62.280   8.9476   52.636   5.4414   78.668   5.6869   72.450   3.7553 6.217628 6.814951 
1 1 1    5   11   30 o   43.182   3.9560   0.0000   0.0000  ?   ?    18.720   3.4165  ?   ?    43.182   3.9560      ?      ? 
1 1 1    5   11   31 o   84.799   3.7968   69.021   6.2615   88.224   10.459   58.293   7.8173   93.524   5.5915   76.073   5.1380 17.45141 7.593701 
1 1 1    5   11   32 o  141.402   4.0901  200.586   11.512  219.537   17.348  185.674   15.388  147.291   5.8889  135.512   5.6777 11.77873 8.180188 
1 1 1    5   11   33 o   73.759   3.2838   56.912   4.6612   66.188   6.1734   44.612   7.1089   81.115   3.8053   66.403   5.3529 14.71245 6.567647 
1 1 1    5   11   34 o   51.994   3.5141   27.363   3.6181   32.713   5.2458   22.510   4.9968   56.884   4.6110   47.104   5.3041 9.780338 7.028121 
1 1 1    5   11   35 o  157.865   4.4611  252.153   14.085  252.153   14.085  ?   ?   157.865   4.4611  ?   ?       ?      ? 
1 1 1    5   11   36 o   46.721   5.1150   22.234   4.7795   22.234   4.7795  ?   ?    46.721   5.1150  ?   ?       ?      ? 
1 1 1    5   11   37 o   69.618   3.3004   49.753   4.5180   52.370   5.9710   46.247   6.9103   71.899   4.1524   67.337   5.1311 4.562088 6.600829 
1 1 1    5   11   38 o   63.430   4.4503   40.920   5.6456   40.920   5.6456  ?   ?    63.430   4.4503  ?   ?       ?      ? 
1 1 1    5   11   39 o   60.510   3.3828   38.050   4.0169   44.259   5.5261   31.093   5.8492   65.985   4.1874   55.035   5.3141 10.95033 6.765654 
1 1 1    5   11   40 o   65.335   3.4028   44.636   4.3392   54.459   6.0593   34.295   6.2168   73.072   4.1461   57.597   5.3968 15.47455 6.805557 
1 1 1    5   11   41 o   28.348   4.4933   8.4609   2.4851   11.548   3.8574   6.2705   3.2492   32.726   6.1203   23.970   6.5804 8.755783 8.986683 
1 1 1    5   11   42 o   17.079   4.4572   2.5035   1.8676   2.5857   3.5496   2.4720   2.1962   18.093   6.9527   16.065   5.5791 2.027447 8.914448 
1 1 1    5   11   43 o   20.466   4.5765   2.8440   1.9698   8.3337   4.0808   1.1766   2.2491   27.169   7.3375   13.763   5.4715 13.40578 9.152954 
1 1 1    5   11   44 o   21.611   5.0618   4.8083   2.4152   6.0406   4.2883   4.2359   2.9228   23.359   7.8070   19.862   6.4449 3.496944 10.12351 
1 1 1    5   11   45 o   20.486   4.9682   4.3866   2.6850   0.9558   4.2924   6.5920   3.4415   16.941   7.2127   24.032   6.8345 -7.091719 9.936445 
1 1 1    5   11   46 o   15.013   6.2254   0.0000   0.0000  ?   ?    1.1132   3.0633  ?   ?    15.013   6.2254      ?      ? 
1 1 1    5   11   47 o   26.794   5.8233   0.0000   0.0000  ?   ?    8.0915   3.0333  ?   ?    26.794   5.8233      ?      ? 
1 1 1    5   11   48 o   41.338   6.5053   0.0000   0.0000  ?   ?    19.384   5.3783  ?   ?    41.338   6.5053      ?      ? 
1 1 1    5   11   49 o   19.477   5.9085   0.6531   3.0007   8.9468   7.8521  -0.7653   3.2471   25.860   10.241   13.094   5.8954 12.76621 11.81705 
1 1 1    5   11   50 o   15.889   4.4424   1.8088   1.9170   3.6368   3.6297   1.1016   2.2576   18.551   7.0591   13.227   5.3953 5.324262 8.884830 
1 1 1    5   11   51 o   30.460   4.4416   10.900   2.5542   12.589   4.1812   9.8950   3.2261   31.925   6.7560   28.995   5.7679 2.929619 8.883245 
1 1 1    5   11   52 f   17.713   4.2748   2.7055   1.9434   6.8006   3.2514   0.4292   2.4241   23.055   6.6712   12.371   5.3471 10.68427 8.549673 
1 1 1    5   11   53 o   12.647   3.8805   0.2638   1.8835  -1.3333   2.9104   1.4148   2.4707   11.554   5.3410   13.740   5.6311 -2.186072 7.761088 
1 1 1    5   12    0 o  231.292   3.5879  535.891   23.447  535.891   23.447  535.891   23.447  231.292   5.0741  231.292   5.0741 -0.000000 0.000000 
1 1 1    5   12    1 o  467.555   5.9508  2189.96   55.636  2239.57   78.692  2140.38   78.671  472.859   8.3208  462.251   8.5095 10.60739 11.90160 
1 1 1    5   12    2 o  281.780   4.8970  786.164   26.141  821.892   45.324  768.354   32.000  286.476   7.9107  277.083   5.7744 9.392395 9.794003 
1 1 1    5   12    3 o  240.556   3.6520  579.126   17.565  595.808   24.866  562.513   24.815  244.016   5.0952  237.096   5.2331 6.920227 7.303901 
1 1 1    5   12    4 o  480.146   5.5312  2297.03   52.162  2248.28   67.330  2370.21   82.494  473.869   7.1043  486.422   8.4797 -12.55310 11.06235 
1 1 1    5   12    5 o  483.275   5.5810  2323.69   53.007  2259.03   68.416  2420.79   83.839  474.983   7.2019  491.567   8.5278 -16.58368 11.16200 
1 1 1    5   12    6 o  136.485   2.8789  186.358   7.8583  185.154   11.081  187.576   11.146  136.042   4.0728  136.929   4.0699 -0.8868866 5.757710 
1 1 1    5   12    7 o  148.559   2.7301  221.630   7.9316  224.906   10.239  216.713   12.542  149.945   3.4143  147.174   4.2610 2.770004 5.460161 
1 1 1    5   12    8 o  584.390   6.6076  3408.38   75.821  3344.28   97.869  3504.60  119.913  577.684   8.4708  591.096   10.143 -13.41217 13.21517 
1 1 1    5   12    9 o  237.428   3.3329  570.760   15.401  595.519   19.874  533.547   24.365  243.969   4.0731  230.886   5.2765 13.08353 6.665739 
1 1 1    5   12   10 o  453.526   5.2771  2059.23   46.903  2053.94   60.528  2067.17   74.205  452.878   6.6825  454.174   8.1692 -1.296051 10.55427 
1 1 1    5   12   11 o   59.565   2.5959   35.365   3.0132   34.925   3.8388   36.073   4.8635   59.087   3.2484   60.044   4.0500 -0.9570045 5.191760 
1 1 1    5   12   12 o  474.758   5.4815  2268.92   50.867  2306.31   65.638  2212.70   80.485  479.800   6.8401  469.716   8.5674 10.08356 10.96302 
1 1 1    5   12   13 o  208.463   3.0696  434.420   12.528  432.251   16.125  437.723   19.898  207.827   3.8795  209.098   4.7581 -1.270950 6.139208 
1 1 1    5   12   14 o  336.657   4.1727  1141.19   27.440  1161.96   35.382  1109.85   43.466  340.597   5.1941  332.716   6.5321 7.880981 8.345459 
1 1 1    5   12   15 o   77.660   2.4489   59.579   3.6856   57.357   4.6282   63.431   6.0933   75.712   3.0564   79.607   3.8271 -3.895279 4.897767 
1 1 1    5   12   16 o  253.174   3.5212  642.871   17.435  645.786   22.448  638.439   27.678  253.946   4.4198  252.403   5.4829 1.543289 7.042490 
1 1 1    5   12   17 o  159.894   2.8245  255.922   8.8251  255.507   11.328  256.564   14.076  159.754   3.5455  160.035   4.3978 -0.2808685 5.648980 
1 1 1    5   12   18 o  204.199   3.9573  417.647   16.162  417.647   16.162  ?   ?   204.199   3.9573  ?   ?       ?      ? 
1 1 1    5   12   19 o  312.617   6.2482  986.131   39.024  1036.37   55.113  935.619   55.263  320.677   8.5932  304.556   9.0727 16.12122 12.49631 
1 1 1    5   12   20 o  204.407   3.0357  419.531   12.167  423.113   15.761  414.250   19.138  205.531   3.8343  203.284   4.7073 2.247253 6.071308 
1 1 1    5   12   21 o  229.889   3.4917  529.903   16.051  542.827   22.919  517.461   22.487  232.641   4.9258  227.137   4.9502 5.503952 6.983370 
1 1 1    5   12   22 o  108.919   2.6860  119.141   5.8365  113.607   8.4274  124.243   8.0910  106.474   3.9575  111.365   3.6326 -4.890953 5.371947 
1 1 1    5   12   23 o   89.193   2.6475   79.540   4.7166   82.949   6.8873   76.529   6.4727   90.988   3.7847   87.399   3.7030 3.588326 5.294914 
1 1 1    5   12   24 o  216.272   3.4184  469.574   14.775  455.024   21.075  483.638   20.720  212.959   4.9480  219.586   4.7180 -6.627014 6.836879 
1 1 1    5   12   25 o  130.111   3.4238  172.731   8.4671  179.665   10.574  160.341   14.135  133.886   3.9489  126.336   5.5943 7.550186 6.847632 
1 1 1    5   12   26 o  206.378   4.7609  429.053   19.648  425.979   27.973  432.047   27.603  205.633   6.8016  207.123   6.6635 -1.489929 9.521784 
1 1 1    5   12   27 o  164.136   4.2458  270.956   13.934  279.423   19.932  262.861   19.488  166.647   5.9803  161.625   6.0286 5.022232 8.491676 
1 1 1    5   12   28 o  116.901   3.3454  137.511   7.3261  136.377   12.821  138.061   8.9272  116.458   5.5043  117.344   3.8038 -0.8858795 6.690813 
1 1 1    5   12   29 o   54.369   4.3570   28.568   3.6885   31.837   8.7569   27.863   4.0669   56.041   7.8130   52.697   3.8588 3.343761 8.713950 
1 1 1    5   12   30 o   29.087   6.4090   8.7862   3.7774   6.0224   8.1813   9.5350   4.2585   28.094   10.625   30.080   7.1700 -1.985590 12.81804 
1 1 1    5   12   31 o   52.222   3.8046   0.0000   0.0000  ?   ?    27.389   3.9737  ?   ?    52.222   3.8046      ?      ? 
1 1 1    5   12   32 o   57.158   3.3457   32.981   3.7914   33.211   5.0510   32.685   5.7382   57.418   4.3984   56.897   5.0426 0.5214653 6.691335 
1 1 1    5   12   33 o   58.940   3.7348   35.229   4.3874   34.463   6.4363   35.893   5.9966   58.307   5.5193   59.572   5.0330 -1.265007 7.469553 
1 1 1    5   12   34 o  145.339   3.5731  216.449   9.9549  222.481   12.521  206.086   16.412  148.427   4.2180  142.250   5.7687 6.177261 7.146286 
1 1 1    5   12   35 o   86.439   3.3134   77.951   5.5165   86.118   7.1583   66.008   8.6564   92.363   3.8751   80.515   5.3757 11.84865 6.626765 
1 1 1    5   12   36 o   70.391   3.3439   52.260   4.5222   61.012   5.9904   40.663   6.8953   77.693   3.8552   63.089   5.4647 14.60404 6.687737 
1 1 1    5   12   37 o   56.508   4.5846   32.480   5.1813   32.480   5.1813  ?   ?    56.508   4.5846  ?   ?       ?      ? 
1 1 1    5   12   38 o   39.706   3.7537   16.230   2.9657   17.735   4.1443   14.650   4.2458   41.661   4.9739   37.752   5.6233 3.908813 7.507435 
1 1 1    5   12   39 o   26.393   4.6127   7.6009   2.4433   6.0864   3.5395   8.9793   3.3768   23.841   6.9807   28.945   6.0315 -5.104454 9.225457 
1 1 1    5   12   40 o   77.716   3.3647   62.912   5.1118   66.855   6.7013   57.425   7.9053   80.922   4.1406   74.510   5.3048 6.412102 6.729460 
1 1 1    5   12   41 o   38.360   3.8685   15.298   2.9609   16.824   4.2846   13.902   4.0963   40.228   5.3253   36.492   5.6127 3.736504 7.737032 
1 1 1    5   12   42 o   44.269   3.7080   20.682   3.2374   23.299   4.4464   17.730   4.7229   47.469   4.6835   41.069   5.7500 6.400467 7.416002 
1 1 1    5   12   43 o   28.151   4.3612   8.5654   2.3735   10.195   3.6481   7.3695   3.1254   30.462   6.2032   25.840   6.1319 4.622522 8.722351 
1 1 1    5   12   44 o   51.145   3.1980   26.655   3.2282   33.463   4.9825   21.729   4.2380   56.703   4.3935   45.586   4.6484 11.11736 6.396091 
1 1 1    5   12   45 o   45.569   3.7357   20.146   3.2168   28.572   5.8459   16.486   3.8525   51.594   5.6653   39.545   4.8710 12.04863 7.471445 
1 1 1    5   12   46 o   20.331   7.0804   0.0000   0.0000  ?   ?    4.5013   3.5393  ?   ?    20.331   7.0804      ?      ? 
1 1 1    5   12   47 o   39.915   3.7591   16.321   2.9164   22.856   4.7459   12.355   3.6968   46.097   5.1477   33.734   5.4794 12.36265 7.518165 
1 1 1    5   12   48 o   23.201   5.6093   6.7765   2.8413   1.1034   8.4788   7.4942   3.0156   20.942   9.4722   25.461   6.0111 -4.519724 11.21853 
1 1 1    5   12   49 f   40.014   6.0647   18.580   4.1745   24.600   8.6655   16.761   4.7637   41.603   10.426   38.425   6.1987 3.177586 12.12936 
1 1 1    5   12   50 o   14.645   4.1336   1.2223   1.7451   3.3182   3.1064   0.2559   2.1094   17.629   6.5737   11.661   5.0133 5.967423 8.267237 
1 1 1    5   12   51 o   20.213   4.7695   2.2241   1.9744   10.800   4.7797   0.4598   2.1680   28.405   8.0470   12.022   5.1224 16.38273 9.539020 
1 1 1    5   12   52 o   11.731   3.6757   0.0800   1.5804  -0.3029   2.9759   0.2305   1.8651   12.583   5.6557   10.880   4.6962 1.703534 7.351311 
1 1 1    5   12   53 o   27.089   4.0695   8.3663   2.0249   10.706   3.6161   7.2977   2.4439   29.213   6.3660   24.965   5.0712 4.248198 8.138994 
1 1 1    5   13    0 o  430.911   5.5929  1860.21   68.114  1860.21   68.114  1860.21   68.114  430.911   7.9095  430.911   7.9095 -0.000000 0.000000 
1 1 1    5   13    1 f  699.297   8.5975  4909.82  120.207  4768.51  169.986  5051.17  170.011  689.192   12.332  709.401   11.983 -20.20966 17.19510 
1 1 1    5   13    2 o  100.228   2.7675  100.500   5.5411  107.098   7.8981   94.105   7.7759  103.468   3.8167   96.987   4.0087 6.481102 5.535032 
1 1 1    5   13    3 o  275.034   3.9897  757.107   21.945  746.532   31.019  767.702   31.050  273.110   5.6789  276.958   5.6055 -3.848389 7.979474 
1 1 1    5   13    4 o  721.786   8.8361  5232.45  127.545  5156.61  180.370  5308.29  180.383  716.532   12.586  727.039   12.405 -10.50690 17.67217 
1 1 1    5   13    5 o  250.716   3.7807  629.115   18.956  638.464   26.836  619.805   26.781  252.576   5.3124  248.855   5.3807 3.720718 7.561316 
1 1 1    5   13    6 o  428.974   5.6268  1843.83   48.270  1812.78   68.278  1874.85   68.251  425.356   8.0259  432.592   7.8886 -7.235840 11.25368 
1 1 1    5   13    7 o   18.134   4.0339   2.9277   1.8257   5.2035   2.5170   0.4005   2.6523   22.363   5.6278   13.904   5.7808 8.458517 8.067848 
1 1 1    5   13    8 o  306.854   3.9211  938.126   23.621  920.195   30.472  965.120   37.389  303.225   5.0246  310.484   6.0210 -7.259094 7.842177 
1 1 1    5   13    9 o  173.383   2.8576  302.116   9.6724  307.121   12.452  294.502   15.358  175.212   3.5535  171.554   4.4761 3.658234 5.715126 
1 1 1    5   13   10 o  312.354   3.9470  978.625   24.123  986.001   31.113  967.508   38.197  313.869   4.9563  310.839   6.1442 3.030060 7.894056 
1 1 1    5   13   11 o  194.236   2.9739  376.883   11.314  374.251   14.569  380.881   17.959  193.398   3.7666  195.074   4.6031 -1.676453 5.947702 
1 1 1    5   13   12 o  140.081   2.6872  198.233   7.3177  204.766   9.3964  188.163   11.665  143.055   3.2842  137.106   4.2541 5.948975 5.374325 
1 1 1    5   13   13 o  187.485   2.9517  351.471   10.826  349.932   13.917  353.830   17.229  186.986   3.7215  187.983   4.5826 -0.9974060 5.903362 
1 1 1    5   13   14 o  248.539   3.4144  620.480   16.586  627.612   21.372  609.679   26.302  250.380   4.2679  246.698   5.3307 3.681335 6.828735 
1 1 1    5   13   15 o  261.911   3.5407  687.943   18.137  690.777   23.354  683.634   28.792  262.641   4.4460  261.181   5.5119 1.460388 7.081496 
1 1 1    5   13   16 f   82.355   2.5182   66.853   4.0273   63.752   5.0650   72.183   6.6409   79.808   3.1732   84.902   3.9109 -5.093758 5.036327 
1 1 1    5   13   17 o   57.503   2.5841   33.202   2.8600   33.450   3.5935   32.775   4.7237   57.807   3.1082   57.199   4.1292 0.6078148 5.168286 
1 1 1    5   13   18 o   30.971   3.6842   10.066   2.1319   10.917   2.7257   8.7233   3.4213   33.012   4.1284   28.929   6.1033 4.082626 7.368432 
1 1 1    5   13   19 f  209.391   4.7253  440.513   19.787  435.841   27.774  445.328   28.198  208.266   6.6678  210.516   6.6972 -2.250031 9.450535 
1 1 1    5   13   20 o  358.003   4.7650  1288.63   34.117  1297.79   48.215  1279.45   48.282  359.285   6.7098  356.722   6.7675 2.562744 9.530005 
1 1 1    5   13   21 o   91.794   2.4384   84.480   4.3931   84.845   5.6966   83.943   6.9008   92.053   3.0942   91.534   3.7695 0.5191574 4.876802 
1 1 1    5   13   22 o   77.464   2.6063   59.962   4.0324   63.321   5.8898   56.998   5.5323   79.500   3.7043   75.427   3.6673 4.072395 5.212546 
1 1 1    5   13   23 o   52.872   3.1898   28.020   3.2665   28.078   5.3333   27.985   4.1323   52.898   5.0412   52.847   3.9097 0.5128098E-01 6.379555 
1 1 1    5   13   24 o  134.595   4.0159  182.234   10.794  171.865   15.345  192.389   15.185  130.779   5.8668  138.410   5.4856 -7.630890 8.031863 
1 1 1    5   13   25 o  121.446   3.9196  148.528   9.4947  136.905   13.492  159.934   13.364  116.702   5.7803  126.189   5.2954 -9.486626 7.839178 
1 1 1    5   13   26 o   52.725   3.9228   27.662   4.0701   35.382   6.0750   21.375   5.4825   59.353   5.1176   46.097   5.9466 13.25604 7.845515 
1 1 1    5   13   27 o  244.388   4.5629  612.822   20.982  636.590   25.925  567.700   35.721  251.711   5.1498  237.064   7.5340 14.64680 9.125896 
1 1 1    5   13   28 o   95.215   2.7345   90.872   5.1950   91.728   7.6292   90.132   7.0935   95.624   3.9892   94.806   3.7411 0.8174973 5.468932 
1 1 1    5   13   29 o  158.944   3.7462  247.552   10.888  271.400   20.381  238.026   12.881  163.946   6.2156  153.942   4.1836 10.00407 7.492428 
1 1 1    5   13   30 o   94.024   3.5361   84.841   5.8835   98.065   11.761   80.427   6.7949   98.545   5.9673   89.503   3.7959 9.041496 7.072300 
1 1 1    5   13   31 o  112.016   3.6656  123.555   7.2825  133.311   14.282  120.128   8.4658  114.707   6.2254  109.325   3.8719 5.382782 7.331242 
1 1 1    5   13   32 o   98.995   2.7614   97.822   5.4423  106.972   8.1893   90.584   7.2833  103.098   3.9716   94.892   3.8377 8.205490 5.522834 
1 1 1    5   13   33 o   33.781   4.3641   11.971   2.8360   12.105   4.1381   11.853   3.8943   33.929   6.3337   33.634   6.0055 0.2948723 8.728221 
1 1 1    5   13   34 o   24.373   4.6253   5.9442   2.3678   9.0077   3.6396   3.6962   3.1178   29.112   6.4235   19.635   6.6568 9.476923 9.250633 
1 1 1    5   13   35 f  148.569   3.6517  227.084   10.365  232.956   12.980  216.748   17.220  151.670   4.2789  145.468   5.9188 6.201523 7.303492 
1 1 1    5   13   36 o   39.858   4.0352   17.060   2.9764   22.490   4.1632   11.382   4.2570   47.086   4.4208   32.629   6.7518 14.45663 8.070318 
1 1 1    5   13   37 o   13.731   5.8142   0.2162   2.7632   0.2162   2.7632  ?   ?    13.731   5.8142  ?   ?       ?      ? 
1 1 1    5   13   38 o   38.263   4.0878   15.554   2.9682   19.270   4.1724   11.747   4.2234   43.439   4.8026   33.086   6.6162 10.35282 8.175549 
1 1 1    5   13   39 o   53.543   3.5249   30.024   3.6951   34.295   5.0107   24.933   5.4709   57.976   4.3214   49.111   5.5700 8.865120 7.049749 
1 1 1    5   13   40 o   59.446   3.4474   36.505   4.0662   37.412   5.4631   35.379   6.0884   60.396   4.5228   58.495   5.2041 1.900726 6.894819 
1 1 1    5   13   41 o   53.417   4.3660   26.275   4.3206   41.608   8.2447   20.470   5.0731   62.609   6.5842   44.225   5.7355 18.38467 8.732037 
1 1 1    5   13   42 o   47.654   3.7952   24.146   3.5287   29.878   4.9794   18.363   5.0014   53.700   4.6363   41.609   6.0100 12.09157 7.590463 
1 1 1    5   13   43 o   18.193   4.7276   2.5567   2.4379   5.1396   3.4550  -0.0042   3.4404   21.730   7.0027   14.657   6.3530 7.073321 9.455117 
1 1 1    5   13   44 o   40.062   4.0580   16.129   3.0097   20.245   5.6307   14.483   3.5612   43.002   6.5471   37.123   4.7965 5.878841 8.116055 
1 1 1    5   13   45 o   19.368   5.6750   2.4866   2.4070   3.0463   7.7909   2.4275   2.5308   22.560   9.6646   16.175   5.9514 6.384989 11.35005 
1 1 1    5   13   46 f   13.608   5.9812   0.0000   0.0000  ?   ?   -0.2256   3.1356  ?   ?    13.608   5.9812      ?      ? 
1 1 1    5   13   47 o   26.936   4.8786   8.4457   2.5789   9.1874   4.2276   8.0061   3.2545   27.553   7.4805   26.319   6.2647 1.234077 9.757251 
1 1 1    5   13   48 f   33.275   5.8499   11.848   3.1714   18.623   7.5411   10.393   3.4956   36.513   10.025   30.036   6.0313 6.477415 11.69979 
1 1 1    5   13   49 o   17.379   5.5592   0.8772   2.7475   1.1695   8.4432   0.8426   2.9056   20.646   9.3810   14.111   5.9680 6.534748 11.11847 
1 1 1    5   13   50 o   50.494   3.0759   24.788   2.9380   38.093   5.2941   18.867   3.5318   59.164   4.4741   41.824   4.2222 17.34029 6.151786 
1 1 1    5   13   51 o   17.479   4.5028   3.4493   2.0611   2.0814   3.5769   4.1292   2.5218   16.265   6.7347   18.693   5.9786 -2.428621 9.005508 
1 1 1    5   13   52 o   23.237   4.9474   5.1807   2.2375   12.251   4.7768   3.1934   2.5325   29.794   7.8901   16.679   5.9712 13.11501 9.894894 
1 1 1    5   13   53 o   16.348   4.3919   3.1093   1.9287   0.5189   4.4025   3.7245   2.1455   15.172   6.8459   17.525   5.5035 -2.352618 8.783805 
1 1 1    5   14    0 o  121.308   2.8566  147.682   9.7774  147.682   9.7774  147.682   9.7774  121.308   4.0398  121.308   4.0398 -0.000000 0.000000 
1 1 1    5   14    1 o  311.579   3.9449  967.812   24.135  951.711   31.167  991.931   38.145  308.381   5.0533  314.777   6.0591 -6.396271 7.889768 
1 1 1    5   14    2 o  668.397   7.4317  4450.79   97.644  4318.08  126.048  4649.93  154.408  656.209   9.6043  680.585   11.344 -24.37592 14.86345 
1 1 1    5   14    3 o  230.574   3.2882  539.145   14.757  566.390   19.088  498.673   23.265  237.931   4.0113  223.217   5.2113 14.71381 6.576366 
1 1 1    5   14    4 o  562.696   6.8830  3176.36   77.433  3275.22  109.524  3077.57  109.490  571.477   9.5825  553.915   9.8832 17.56177 13.76601 
1 1 1    5   14    5 o  271.208   3.9411  736.280   21.376  747.010   30.260  725.592   30.200  273.182   5.5384  269.234   5.6085 3.948120 7.882196 
1 1 1    5   14    6 o  293.238   4.1837  860.968   24.531  882.101   34.707  839.872   34.677  296.838   5.8461  289.638   5.9863 7.200134 8.367311 
1 1 1    5   14    7 o  213.009   3.1454  456.668   13.094  467.021   16.919  441.207   20.676  216.052   3.9156  209.965   4.9237 6.086761 6.290852 
1 1 1    5   14    8 o  189.529   2.9963  359.840   11.116  361.413   14.335  357.467   17.604  190.061   3.7712  188.996   4.6572 1.065262 5.992575 
1 1 1    5   14    9 o  318.697   4.0707  1016.50   25.426  1014.41   32.818  1019.64   40.214  318.330   5.1547  319.065   6.3018 -0.7352295 8.141479 
1 1 1    5   14   10 o  152.145   2.7211  233.261   8.0681  239.173   10.380  224.239   12.823  154.610   3.3569  149.679   4.2836 4.930359 5.442199 
1 1 1    5   14   11 o  177.938   2.8832  319.814   9.9877  330.326   12.855  303.802   15.865  181.683   3.5377  174.194   4.5538 7.488434 5.766496 
1 1 1    5   14   12 o  209.963   3.0704  443.400   12.586  451.085   16.210  431.733   19.973  212.292   3.8179  207.634   4.8096 4.658264 6.140736 
1 1 1    5   14   13 o   89.570   2.5466   81.365   4.4030   84.691   5.6065   76.012   7.1125   92.001   3.0470   87.139   4.0812 4.862053 5.093126 
1 1 1    5   14   14 o   58.894   2.7241   35.870   3.0284   38.657   3.7973   30.999   5.0197   62.153   3.0548   55.635   4.5113 6.518635 5.448270 
1 1 1    5   14   15 o  102.126   2.4601  103.468   4.9183  100.012   6.2896  108.908   7.8906   99.960   3.1460  104.290   3.7830 -4.330093 4.920215 
1 1 1    5   14   16 o   78.611   2.4363   61.378   3.7275   59.796   4.7245   63.986   6.0667   77.291   3.0563   79.932   3.7949 -2.641808 4.872597 
1 1 1    5   14   17 o  185.381   3.0638  347.155   11.050  357.145   14.190  331.766   17.612  188.842   3.7571  181.920   4.8406 6.922607 6.127564 
1 1 1    5   14   18 o  131.341   2.5827  170.570   6.6636  184.005   10.625  161.859   8.5553  135.536   3.9195  127.146   3.3644 8.390015 5.165434 
1 1 1    5   14   19 o  189.376   3.7720  359.114   12.417  358.383   14.359  361.282   24.722  189.150   3.7957  189.602   6.5196 -0.4514618 7.544041 
1 1 1    5   14   20 o  232.313   3.6062  541.514   16.755  537.292   23.640  545.776   23.750  231.401   5.1081  233.224   5.0916 -1.822327 7.212306 
1 1 1    5   14   21 o   77.668   2.5357   60.343   3.9358   58.150   5.4394   62.753   5.7020   76.190   3.5697   79.146   3.6022 -2.956940 5.071317 
1 1 1    5   14   22 o  171.184   3.0018  293.708   10.275  284.608   14.437  303.047   14.626  168.494   4.2842  173.874   4.2058 -5.380341 6.003601 
1 1 1    5   14   23 f   41.737   3.3784   17.256   2.5629   16.959   3.0324   17.999   4.7948   41.143   3.6851   42.332   5.6634 -1.188637 6.756819 
1 1 1    5   14   24 o  116.609   3.8592  136.843   8.9690  150.631   12.725  123.233   12.643  122.481   5.1949  110.737   5.7086 11.74420 7.718491 
1 1 1    5   14   25 o  189.408   4.0086  369.818   14.272  389.925   17.697  332.416   24.137  197.143   4.4884  181.672   6.6430 15.47029 8.017203 
1 1 1    5   14   26 f   75.100   3.4076   59.053   4.8579   66.445   6.2298   47.585   7.7593   81.409   3.8262   68.790   5.6398 12.61913 6.815277 
1 1 1    5   14   27 o  188.162   3.2358  355.186   12.173  365.423   17.492  345.572   16.951  190.788   4.5843  185.536   4.5681 5.251999 6.471674 
1 1 1    5   14   28 o  168.732   3.7257  279.497   11.693  305.679   21.216  268.075   14.013  174.084   6.0937  163.380   4.2886 10.70436 7.451485 
1 1 1    5   14   29 o  176.107   4.0145  311.731   12.919  315.392   23.756  310.194   15.394  176.537   6.7282  175.677   4.3813 0.8599091 8.028997 
1 1 1    5   14   30 o   95.188   3.7641   93.657   6.2148   86.761   12.137   96.107   7.2352   92.545   6.5575   97.832   3.6978 -5.286911 7.528273 
1 1 1    5   14   31 o   31.274   4.2604   10.026   2.4484   10.337   4.3201   9.8795   2.9718   31.250   7.0756   31.297   4.7476 -0.4716492E-01 8.520791 
1 1 1    5   14   32 f  118.195   2.8494  139.912   6.7159  152.326   9.9632  129.575   9.0918  122.967   4.0512  113.422   4.0080 9.545410 5.698740 
1 1 1    5   14   33 o   62.237   2.9620   38.641   3.6233   41.575   5.7629   36.723   4.6594   64.122   4.4937   60.352   3.8602 3.770863 5.924055 
1 1 1    5   14   34 o   43.702   3.8278   19.692   3.2961   22.937   4.5890   16.234   4.7374   47.549   4.8256   39.855   5.9433 7.693756 7.655647 
1 1 1    5   14   35 o   87.818   3.3590   79.142   5.7536   82.165   7.4481   74.670   9.0605   90.089   4.1337   85.547   5.2956 4.541885 6.717975 
1 1 1    5   14   36 o   66.836   4.6379   45.439   6.1995   45.439   6.1995  ?   ?    66.836   4.6379  ?   ?       ?      ? 
1 1 1    5   14   37 f   71.763   3.4396   53.203   4.8533   56.919   6.4531   48.363   7.3640   74.839   4.3113   68.687   5.3606 6.152435 6.879179 
1 1 1    5   14   38 o   24.589   5.0680   6.3154   2.5845   7.3699   4.2132   5.6791   3.2726   26.113   7.6065   23.065   6.6991 3.047657 10.13592 
1 1 1    5   14   39 o   26.364   7.0887   7.6250   3.8193   7.6250   3.8193  ?   ?    26.364   7.0887  ?   ?       ?      ? 
1 1 1    5   14   40 o   35.294   4.3496   13.389   2.9107   18.943   4.2649   8.5471   3.9822   42.812   4.9809   27.777   7.1322 15.03570 8.699300 
1 1 1    5   14   41 o   22.541   5.8367   4.2675   2.7360   6.3661   6.7884   3.8605   2.9896   25.639   9.6838   19.444   6.5185 6.195501 11.67331 
1 1 1    5   14   42 o   30.856   5.0835   11.028   3.1090   8.3106   5.0378   12.700   3.9512   27.015   8.4231   34.697   5.6939 -7.681429 10.16705 
1 1 1    5   14   43 o   23.489   5.3179   6.0746   2.7447   6.5867   4.6001   5.7916   3.4201   24.223   8.0859   22.755   6.9094 1.467960 10.63582 
1 1 1    5   14   44 o   35.542   3.9149   12.502   2.6088   18.741   4.5155   9.3756   3.1962   41.927   5.3850   29.156   5.6840 12.77069 7.829781 
1 1 1    5   14   45 o   48.302   5.4719   23.917   3.6755   32.251   9.7595   22.539   3.9676   50.209   10.074   46.395   4.2759 3.813805 10.94379 
1 1 1    5   14   46 o   28.460   5.1955   8.8051   2.9748   13.894   4.9509   5.9297   3.7215   34.287   7.4291   22.633   7.2651 11.65406 10.39107 
1 1 1    5   14   47 o   24.101   5.9569   6.6760   2.7319   5.0141   9.1403   6.8391   2.8627   23.812   10.339   24.390   5.9200 -0.5774822 11.91386 
1 1 1    5   14   48 o   20.615   6.0260   2.9154   2.4683   8.0774   8.6370   2.4564   2.5757   25.270   10.464   15.959   5.9790 9.310679 12.05199 
1 1 1    5   14   49 f   21.276   5.5045   5.2945   2.6130   2.9878   7.3338   5.6299   2.7965   20.744   9.1324   21.807   6.1479 -1.062786 11.00897 
1 1 1    5   14   50 o   31.382   4.8024   9.6843   2.6780   19.765   5.4714   6.5083   3.0710   39.792   7.1335   22.973   6.4316 16.81878 9.604820 
1 1 1    5   14   51 o   20.035   5.0440   2.7053   2.1079   10.478   5.1174   1.1171   2.3133   26.950   8.5062   13.120   5.4233 13.83013 10.08800 
1 1 1    5   14   52 o   13.673   4.3482   0.7153   1.6729  -0.9602   5.4830   0.8872   1.7567   15.673   7.2780   11.673   4.7600 4.000630 8.696362 
1 1 1    5   15    0 o   92.400   2.3458   85.722   6.1135   85.722   6.1135   85.722   6.1135   92.400   3.3175   92.400   3.3175 -0.000000 0.000000 
1 1 1    5   15    1 o  507.486   5.8883  2587.97   58.482  2614.79   75.517  2547.79   92.436  510.900   7.3906  504.073   9.1689 6.826691 11.77664 
1 1 1    5   15    2 o  420.241   4.9807  1766.38   41.048  1756.27   53.004  1781.52   64.882  418.806   6.3280  421.676   7.6933 -2.870056 9.961470 
1 1 1    5   15    3 o  465.244   5.4516  2164.77   49.744  2148.73   64.220  2188.83   78.651  463.180   6.9326  467.308   8.4153 -4.128174 10.90311 
1 1 1    5   15    4 o  271.300   3.9830  736.853   21.610  723.914   30.540  749.828   30.582  268.912   5.6784  273.688   5.5870 -4.775604 7.966080 
1 1 1    5   15    5 o  170.629   2.8783  291.865   9.6168  294.083   12.421  288.546   15.194  171.450   3.6225  169.808   4.4739 1.642105 5.756547 
1 1 1    5   15    6 o  349.473   4.7538  1223.44   33.223  1245.05   46.993  1201.86   46.974  352.562   6.6645  346.383   6.7807 6.179169 9.507559 
1 1 1    5   15    7 o  549.983   6.9399  3037.11   76.329  3086.95  107.971  2987.31  107.920  554.512   9.7357  545.454   9.8927 9.057617 13.87980 
1 1 1    5   15    8 o  549.769   6.9576  3037.16   76.483  2959.93  108.155  3114.42  108.171  542.744   9.9637  556.794   9.7138 -14.05023 13.91520 
1 1 1    5   15    9 o  164.446   2.8218  272.136   9.0603  277.701   11.680  263.729   14.356  166.585   3.5058  162.307   4.4226 4.278061 5.643538 
1 1 1    5   15   10 o  427.745   5.0983  1835.32   42.729  1834.79   55.154  1836.12   67.577  427.803   6.4462  427.686   7.9004 0.1163330 10.19652 
1 1 1    5   15   11 o  147.936   2.7004  218.003   7.8270  213.990   10.058  224.165   12.463  146.230   3.4391  149.641   4.1643 -3.410431 5.400802 
1 1 1    5   15   12 o  378.134   4.9861  1434.61   37.707  1449.54   53.335  1419.70   53.316  380.107   7.0158  376.161   7.0869 3.945496 9.972183 
1 1 1    5   15   13 o  203.617   3.1006  418.436   12.313  430.533   15.881  400.201   19.498  207.372   3.8291  199.861   4.8779 7.510742 6.201271 
1 1 1    5   15   14 o  148.359   2.6717  219.607   7.7604  216.583   9.9690  224.259   12.363  147.087   3.3888  149.631   4.1312 -2.544144 5.343334 
1 1 1    5   15   15 o  165.087   2.8296  275.281   9.1112  284.014   11.762  262.177   14.408  168.421   3.4917  161.753   4.4536 6.667938 5.659236 
1 1 1    5   15   16 o  222.721   4.2181  493.694   16.133  489.732   18.518  506.172   32.860  221.094   4.1878  224.348   7.3235 -3.253998 8.436295 
1 1 1    5   15   17 o  349.053   4.8475  1224.74   33.835  1247.91   47.787  1201.44   47.912  352.383   6.7806  345.723   6.9293 6.660889 9.694929 
1 1 1    5   15   18 o  174.250   2.8726  303.895   9.8621  306.089   15.351  302.353   12.869  174.757   4.3922  173.744   3.7035 1.012939 5.745167 
1 1 1    5   15   19 o   19.412   4.0950   3.5376   1.5416   3.2182   1.7823   4.4868   3.0721   17.648   4.8862   21.176   6.5727 -3.527651 8.189919 
1 1 1    5   15   20 f   61.191   2.5745   37.468   3.1431   36.924   4.2838   38.103   4.6258   60.713   3.5279   61.668   3.7506 -0.9544716 5.149060 
1 1 1    5   15   21 o   98.517   2.6104   97.143   5.1401   92.520   7.1569  102.068   7.3870   96.097   3.7238  100.937   3.6592 -4.840027 5.220778 
1 1 1    5   15   22 o  116.117   3.3975  136.555   7.5013  139.586   9.3244  130.993   12.629  118.021   3.9503  114.214   5.5286 3.807098 6.794921 
1 1 1    5   15   23 o  158.450   3.5159  261.793   9.5238  271.730   11.043  232.947   18.815  164.705   3.3524  152.195   6.1813 12.51006 7.031873 
1 1 1    5   15   24 o  170.812   3.5394  297.078   10.483  301.396   12.160  284.582   20.686  173.437   3.5056  168.187   6.1497 5.250031 7.078749 
1 1 1    5   15   25 o  311.085   5.4096  991.247   31.628  1019.83   38.934  935.792   54.235  318.329   6.1154  303.841   8.9249 14.48810 10.81911 
1 1 1    5   15   26 o  105.671   2.8087  111.995   5.9229  111.813   8.6656  112.155   8.1141  105.580   4.1038  105.762   3.8360 -0.1815948 5.617474 
1 1 1    5   15   27 o  113.991   4.3641  133.874   9.7270  107.993   14.300  156.159   13.269  103.395   6.9154  124.588   5.3253 -21.19331 8.728257 
1 1 1    5   15   28 o  172.006   3.9549  298.721   12.551  297.009   22.594  299.485   15.095  171.381   6.5916  172.631   4.3721 -1.249863 7.909753 
1 1 1    5   15   29 o   53.564   4.9127   32.139   3.9948   25.117   8.4813   34.141   4.5286   48.823   9.0254   58.306   3.8834 -9.483513 9.825374 
1 1 1    5   15   30 o   59.880   4.2267   36.163   4.0597   36.551   9.0447   36.065   4.5431   59.858   7.5550   59.902   3.7921 -0.4375839E-01 8.453314 
1 1 1    5   15   31 o  193.278   3.2466  376.228   12.538  399.976   18.102  354.331   17.382  199.148   4.5449  187.408   4.6375 11.74004 6.493263 
1 1 1    5   15   32 o   37.686   3.6226   14.190   2.6405   15.183   4.3886   13.627   3.3059   38.647   5.6777   36.725   4.5009 1.921951 7.245297 
1 1 1    5   15   33 o   75.129   2.7773   55.860   4.1309   65.335   6.4160   49.150   5.3988   80.456   3.9873   69.801   3.8672 10.65441 5.554615 
1 1 1    5   15   34 o   26.278   4.4086   7.1068   2.1330   7.9915   3.9228   6.7354   2.5416   27.289   7.1151   25.267   5.2074 2.021723 8.817149 
1 1 1    5   15   35 o   71.880   3.8025   52.297   5.4383   60.188   8.1030   45.828   7.3359   76.799   5.2755   66.961   5.4777 9.837280 7.605032 
1 1 1    5   15   36 o   90.069   4.2875   82.394   7.7233   82.394   7.7233  ?   ?    90.069   4.2875  ?   ?       ?      ? 
1 1 1    5   15   37 o   86.618   3.4783   79.725   5.7675   92.315   7.5782   62.394   8.8911   95.396   3.9720   77.839   5.7112 17.55704 6.956623 
1 1 1    5   15   38 o   14.535   4.2705  -0.3415   2.0098   2.6636   3.5403  -1.7704   2.4413   18.360   6.9760   10.711   4.9280 7.648910 8.541057 
1 1 1    5   15   39 o   55.079   3.5989   31.536   3.9327   34.061   5.3918   28.666   5.7488   57.584   4.6817   52.574   5.4673 5.009705 7.197856 
1 1 1    5   15   40 o   24.470   6.8872   0.0000   0.0000  ?   ?    6.5856   3.5124  ?   ?    24.470   6.8872      ?      ? 
1 1 1    5   15   41 o   47.331   4.2175   22.854   3.9088   30.582   6.1737   17.683   5.0498   53.871   5.7300   40.790   6.1900 13.08104 8.435001 
1 1 1    5   15   42 o   62.057   3.6263   41.503   4.3485   49.928   5.9186   31.621   6.4102   69.541   4.2555   54.573   5.8730 14.96812 7.252642 
1 1 1    5   15   43 o   35.532   4.5028   13.709   3.0789   18.574   4.6350   9.8677   4.1189   41.732   5.5533   29.332   7.0894 12.39964 9.005525 
1 1 1    5   15   44 o   20.115   5.9661   2.4978   2.7967   3.6043   8.4836   2.3629   2.9623   23.579   10.093   16.651   6.3652 6.928034 11.93215 
1 1 1    5   15   45 o   21.417   4.7606   4.8633   2.1174   6.2994   3.9190   4.2713   2.5163   23.264   7.4543   19.570   5.9234 3.694019 9.521190 
1 1 1    5   15   46 o   50.425   3.8604   28.077   3.7757   34.934   5.2995   21.009   5.3808   57.360   4.6195   43.490   6.1862 13.87008 7.720720 
1 1 1    5   15   47 o   24.050   5.7199   6.7570   2.5760   5.6968   8.0455   6.8781   2.7191   23.559   9.9456   24.542   5.6527 -0.9823914 11.43977 
1 1 1    5   15   48 o   39.459   5.2747   12.850   2.9373   30.064   8.5505   10.547   3.1276   47.796   9.2758   31.121   5.0249 16.67539 10.54941 
1 1 1    5   15   49 o   19.282   5.7220   2.8563   2.2889   5.4907   8.4278   2.6465   2.3783   22.635   9.8782   15.928   5.7781 6.707029 11.44397 
1 1 1    5   15   50 o   18.700   5.0779   2.2576   2.2913   7.9451   5.0671   0.7957   2.5690   24.138   8.4656   13.261   5.6102 10.87647 10.15579 
1 1 1    5   15   51 o   41.737   8.0909   23.738   6.5128   23.738   6.5128  ?   ?    41.737   8.0909  ?   ?       ?      ? 
1 1 1    5   15   52 o   14.211   6.5876  -1.1726   4.4679  -1.1726   4.4679  ?   ?    14.211   6.5876  ?   ?       ?      ? 
1 1 1    5   16    0 o   99.383   2.3693   99.127   6.6436   99.127   6.6436   99.127   6.6436   99.383   3.3508   99.383   3.3508 -0.000000 0.000000 
1 1 1    5   16    1 f   51.389   2.8003   26.462   2.8683   29.209   4.0800   23.778   4.0331   54.031   3.7756   48.747   4.1367 5.283768 5.600686 
1 1 1    5   16    2 o  235.194   2.9993  553.578   14.108  546.074   19.952  561.082   19.950  233.599   4.2705  236.789   4.2127 -3.190567 5.998655 
1 1 1    5   16    3 o  217.791   3.5115  474.826   15.294  468.712   21.622  480.949   21.638  216.387   4.9961  219.196   4.9357 -2.809052 7.022911 
1 1 1    5   16    4 o  279.095   4.0720  780.075   22.729  777.561   32.127  782.595   32.160  278.644   5.7650  279.546   5.7523 -0.9014893 8.143916 
1 1 1    5   16    5 o  368.522   4.5226  1357.41   32.703  1343.64   42.234  1378.03   51.683  366.263   5.7655  370.782   6.9695 -4.519073 9.045109 
1 1 1    5   16    6 o  157.884   2.8133  249.628   8.7065  250.206   11.253  248.766   13.742  158.125   3.5583  157.643   4.3586 0.4825439 5.626672 
1 1 1    5   16    7 o  150.601   2.7812  227.089   8.1975  227.384   10.561  226.641   13.003  150.738   3.5030  150.463   4.3208 0.2748260 5.562414 
1 1 1    5   16    8 o  162.287   3.0489  263.646   9.8955  267.665   14.063  259.705   13.926  163.512   4.3004  161.062   4.3233 2.450516 6.097898 
1 1 1    5   16    9 o  150.394   3.0029  226.440   9.0319  223.800   12.763  229.089   12.783  149.515   4.2681  151.273   4.2252 -1.757950 6.005744 
1 1 1    5   16   10 o  191.842   3.3029  368.578   12.671  374.039   17.913  363.108   17.927  193.266   4.6343  190.417   4.7074 2.849182 6.605749 
1 1 1    5   16   11 o  201.167   3.3584  405.341   13.508  418.772   19.192  392.156   19.016  204.473   4.6931  197.861   4.8053 6.612183 6.716826 
1 1 1    5   16   12 f  231.277   3.2361  534.718   14.671  530.102   18.914  541.690   23.246  230.068   4.1104  232.486   4.9994 -2.418243 6.472223 
1 1 1    5   16   13 o  170.270   2.8247  292.458   9.3812  300.264   12.093  280.660   14.866  173.176   3.4915  167.364   4.4413 5.811539 5.649440 
1 1 1    5   16   14 o  282.819   3.7060  805.808   20.484  819.921   26.433  784.594   32.409  286.023   4.6208  279.615   5.7953 6.408051 7.411958 
1 1 1    5   16   15 o  166.498   2.7638  279.788   8.9800  287.927   11.594  267.584   14.197  169.579   3.4184  163.417   4.3439 6.162323 5.527665 
1 1 1    5   16   16 o  269.296   3.9310  728.134   21.158  748.473   29.680  707.117   30.170  273.143   5.4330  265.449   5.6828 7.693451 7.862041 
1 1 1    5   16   17 o   45.998   3.1648   21.239   2.8379   21.066   4.5437   21.350   3.6339   45.831   4.9570   46.164   3.9358 -0.3325500 6.329508 
1 1 1    5   16   18 o   76.703   2.4341   59.010   3.7205   57.838   5.4698   60.019   5.0756   75.987   3.5992   77.418   3.2780 -1.430511 4.868212 
1 1 1    5   16   19 o   23.881   4.2124   6.4449   1.9644   7.5151   2.2961   3.5234   3.7938   27.381   4.1930   20.381   7.3072 6.999290 8.424747 
1 1 1    5   16   20 f  268.043   3.6845  725.365   19.309  742.276   24.977  700.247   30.440  272.058   4.5903  264.027   5.7646 8.031647 7.368989 
1 1 1    5   16   21 o   19.194   4.4999   3.7022   1.8311   4.2817   2.0138   0.9362   4.3993   20.256   4.9956   18.133   7.4861 2.122736 8.999870 
1 1 1    5   16   22 o   76.450   3.0911   58.467   4.1000   58.323   4.7362   58.896   8.1900   76.316   3.1030   76.584   5.3471 -0.2678680 6.182219 
1 1 1    5   16   23 o  190.051   4.0625  369.078   14.546  381.926   17.974  344.688   24.765  195.101   4.6063  185.002   6.6931 10.09978 8.125006 
1 1 1    5   16   24 o   94.999   3.4402   97.393   5.4921  104.206   6.3814   77.930   10.786  101.997   3.1282   88.000   6.1282 13.99721 6.880468 
1 1 1    5   16   25 o  158.656   2.7644  253.161   8.6046  256.387   11.173  248.459   13.489  159.946   3.4927  157.367   4.2860 2.579041 5.528851 
1 1 1    5   16   26 o  132.533   3.5801  171.749   8.7281  188.748   16.179  164.771   10.366  136.911   5.9086  128.155   4.0443 8.755920 7.160127 
1 1 1    5   16   27 o  130.497   3.7964  175.329   8.9673  162.393   16.375  180.870   10.717  126.774   6.4584  134.221   3.9924 -7.446541 7.592710 
1 1 1    5   16   28 o   95.551   3.4665   88.458   6.0158  100.132   11.472   84.031   7.0650   99.618   5.7581   91.483   3.8614 8.134987 6.932966 
1 1 1    5   16   29 o   76.549   3.5332   57.483   4.8715   62.742   9.3447   55.520   5.7085   78.763   5.9322   74.335   3.8397 4.428131 7.066397 
1 1 1    5   16   30 o  170.158   3.1226  291.069   10.614  309.936   15.431  274.128   14.622  175.385   4.3992  164.933   4.4328 10.45189 6.245235 
1 1 1    5   16   31 o   99.674   2.7546   98.133   5.4378  117.606   8.3724   83.925   7.1516  108.066   3.8737   91.282   3.9173 16.78377 5.509204 
1 1 1    5   16   32 o   87.800   2.8359   77.408   4.9526   81.265   7.4725   74.387   6.6139   89.710   4.1648   85.890   3.8502 3.820152 5.671829 
1 1 1    5   16   33 o   67.635   2.9336   45.409   3.9105   51.084   6.1975   41.655   5.0406   71.044   4.3618   64.227   3.9241 6.817032 5.867170 
1 1 1    5   16   34 o   81.215   2.8222   66.023   4.5523   72.594   6.9550   61.097   6.0214   84.686   4.1063   77.743   3.8726 6.943153 5.644403 
1 1 1    5   16   35 o   51.914   3.8637   27.028   3.9661   23.816   5.1587   31.669   6.2023   48.248   5.3461   55.581   5.5795 -7.332653 7.727331 
1 1 1    5   16   36 o   71.624   3.5039   54.221   4.8322   62.557   6.3894   43.083   7.3859   78.526   4.0683   64.722   5.7059 13.80434 7.007712 
1 1 1    5   16   37 o   86.604   3.4714   79.038   5.8087   89.290   7.6491   65.071   8.9280   93.743   4.0798   79.464   5.6176 14.27852 6.942815 
1 1 1    5   16   38 o   26.467   5.3556   7.8071   2.9543   6.6879   4.8784   8.4553   3.7126   25.131   8.3268   27.803   6.7375 -2.672215 10.71117 
1 1 1    5   16   39 o   32.358   5.5579   11.085   3.3594   13.763   6.0692   9.9014   4.0338   34.723   8.7395   29.993   6.8689 4.729958 11.11574 
1 1 1    5   16   40 o   46.327   5.5946   0.0000   0.0000  ?   ?    22.433   5.1837  ?   ?    46.327   5.5946      ?      ? 
1 1 1    5   16   41 o   18.090   4.7230   2.2293   2.2950   5.1783   3.7716   0.4952   2.8921   22.026   7.3216   14.153   5.9684 7.872070 9.446010 
1 1 1    5   16   42 o   14.764   4.4320   0.5144   2.1929   0.9209   3.6831   0.2912   2.7293   16.044   6.7490   13.484   5.7464 2.560485 8.863984 
1 1 1    5   16   43 o   28.937   8.2233   9.9886   4.9840   9.9886   4.9840  ?   ?    28.937   8.2233  ?   ?       ?      ? 
1 1 1    5   16   44 o   24.119   6.0801   5.0924   2.9860   10.543   7.1645   3.9465   3.2850   28.857   10.072   19.381   6.8143 9.476568 12.16020 
1 1 1    5   16   45 o   32.770   3.7844   8.7895   2.2769   25.182   4.3645   2.6601   2.6689   48.893   4.4634   16.647   6.1128 32.24585 7.568891 
1 1 1    5   16   46 o   26.896   4.3674   6.6978   2.6159   15.798   4.4219   1.7983   3.2445   37.800   5.8492   15.993   6.4871 21.80668 8.734731 
1 1 1    5   16   47 o   22.880   5.8292   6.5325   3.1469   0.5820   9.0953   7.3417   3.3541   20.960   9.5884   24.800   6.6317 -3.839231 11.65835 
1 1 1    5   16   48 o   19.240   5.8660   1.6862   2.2945   7.8244   8.4928   1.2029   2.3831   24.834   10.336   13.645   5.5509 11.18865 11.73209 
1 1 1    5   16   49 o   30.542   7.6188   12.121   4.6436   12.121   4.6436  ?   ?    30.542   7.6188  ?   ?       ?      ? 
1 1 1    5   16   50 o   49.183   5.5953   27.692   5.5038   27.692   5.5038  ?   ?    49.183   5.5953  ?   ?       ?      ? 
1 1 1    5   16   51 o   12.743   5.7698  -0.4947   3.1542  -0.4947   3.1542  ?   ?    12.743   5.7698  ?   ?       ?      ? 
1 1 1    5   16   52 o   10.204   4.9617  -4.1568   3.2169  -4.1568   3.2169  ?   ?    10.204   4.9617  ?   ?       ?      ? 
1 1 1    5   17    0 o  107.562   2.8176  116.222   8.5462  116.222   8.5462  116.222   8.5462  107.562   3.9846  107.562   3.9846 -0.000000 0.000000 
1 1 1    5   17    1 o  490.115   5.0610  2409.37   49.601  2461.70   70.154  2357.06   70.139  495.452   7.0798  484.778   7.2341 10.67435 10.12205 
1 1 1    5   17    2 o   71.927   2.4831   51.972   3.5580   55.205   4.9269   48.448   5.1436   74.277   3.3166   69.577   3.6963 4.699326 4.966161 
1 1 1    5   17    3 o  196.163   3.0397  383.918   11.693  391.776   18.536  378.725   15.070  197.805   4.6855  194.522   3.8736 3.282455 6.079375 
1 1 1    5   17    4 o  138.870   2.6976  192.208   7.3728  188.604   9.5654  197.483   11.572  137.283   3.4838  140.456   4.1196 -3.173737 5.395190 
1 1 1    5   17    5 o  115.290   2.6113  133.432   5.9181  135.281   7.7187  130.796   9.2184  116.271   3.3193  114.309   4.0322 1.962311 5.222682 
1 1 1    5   17    6 o  278.208   3.7052  772.820   20.235  762.586   26.133  788.142   31.975  275.959   4.7349  280.457   5.7005 -4.498810 7.410477 
1 1 1    5   17    7 o  276.571   4.0383  766.480   22.338  764.990   31.605  767.968   31.576  276.302   5.7193  276.841   5.7028 -0.5388794 8.076658 
1 1 1    5   17    8 o  226.887   3.2190  512.779   14.343  501.655   18.507  529.508   22.696  223.850   4.1337  229.925   4.9356 -6.074951 6.437991 
1 1 1    5   17    9 o  306.253   3.9394  934.546   23.701  911.682   30.585  968.914   37.497  301.652   5.0695  310.853   6.0313 -9.200897 7.878887 
1 1 1    5   17   10 o  324.596   4.0759  1057.78   25.910  1062.24   33.449  1051.07   40.969  325.550   5.1374  323.643   6.3293 1.906677 8.151860 
1 1 1    5   17   11 o  136.057   2.8494  185.323   7.7519  190.383   11.095  180.497   10.836  137.870   4.0235  134.243   4.0359 3.627655 5.698859 
1 1 1    5   17   12 o  206.122   3.9969  414.707   15.712  464.086   27.238  390.085   19.234  214.981   6.3351  197.263   4.8753 17.71744 7.993841 
1 1 1    5   17   13 o   82.556   3.3773   67.897   5.3894   69.944   8.9025   66.712   6.7712   83.508   5.3303   81.604   4.1488 1.904221 6.754658 
1 1 1    5   17   14 o  217.296   3.4731  473.513   15.089  479.321   21.149  467.491   21.534  218.662   4.8359  215.930   4.9863 2.732193 6.946146 
1 1 1    5   17   15 o  252.997   4.5090  631.420   21.426  610.453   25.945  676.381   37.993  246.694   5.2585  259.299   7.3261 -12.60527 9.017974 
1 1 1    5   17   16 o  151.719   3.6170  230.891   10.542  231.000   17.545  230.830   13.188  151.680   5.7836  151.757   4.3452 -0.7757568E-01 7.233993 
1 1 1    5   17   17 o   58.327   2.6533   34.413   3.0186   35.690   3.9032   32.513   4.7615   59.699   3.2690   56.955   4.1800 2.744595 5.306548 
1 1 1    5   17   18 o  167.649   2.8884  284.440   9.4554  295.366   12.255  268.366   14.864  171.712   3.5684  163.587   4.5430 8.125290 5.776884 
1 1 1    5   17   19 o   18.294   4.4112   2.9254   1.5298   2.9531   1.6529   2.7596   4.0394   16.916   4.7128   19.671   7.4581 -2.755463 8.822371 
1 1 1    5   17   20 o   84.409   3.5290   77.503   4.9743   83.460   5.7771   60.425   9.7819   91.294   3.1640   77.524   6.3090 13.77058 7.057904 
1 1 1    5   17   21 o  198.154   4.2927  405.358   15.767  425.041   19.273  365.534   27.415  205.837   4.6817  190.472   7.1967 15.36494 8.585488 
1 1 1    5   17   22 o   61.205   3.8043   41.863   3.6907   45.245   4.2128   30.700   7.6540   67.212   3.1340   55.199   6.9331 12.01347 7.608539 
1 1 1    5   17   23 o   23.406   3.7957   6.3516   1.8058   8.4080   2.2445   2.5775   3.0407   28.960   3.8752   17.852   6.5278 11.10782 7.591407 
1 1 1    5   17   24 o  228.186   3.2954  524.725   14.726  532.988   19.069  512.517   23.179  230.514   4.1362  225.859   5.1312 4.655197 6.590730 
1 1 1    5   17   25 o   41.119   3.0900   16.932   2.5377   16.246   3.4803   17.709   3.7083   40.235   4.3251   42.004   4.4142 -1.769325 6.179915 
1 1 1    5   17   26 o   40.777   3.1141   16.779   2.5269   18.466   3.5427   15.032   3.6051   42.884   4.1306   38.670   4.6614 4.213871 6.228196 
1 1 1    5   17   27 o  113.336   2.7715  129.135   6.2739  122.719   8.9314  135.386   8.8151  110.539   4.0399  116.133   3.7952 -5.594131 5.543003 
1 1 1    5   17   28 o   97.148   3.4996   91.720   6.1488  102.976   11.788   87.514   7.2068  100.957   5.8383   93.338   3.8606 7.618835 6.999251 
1 1 1    5   17   29 o  134.251   2.9391  181.339   7.8814  182.767   11.458  180.057   10.858  134.732   4.2523  133.770   4.0583 0.9621735 5.878125 
1 1 1    5   17   30 o  180.533   3.1659  327.667   11.403  361.908   16.621  297.226   15.672  189.444   4.3869  171.623   4.5658 17.82129 6.331777 
1 1 1    5   17   31 o  100.874   3.5418  105.052   6.8904  111.374   8.8221   95.162   11.034  105.038   4.1995   96.710   5.7045 8.327805 7.083574 
1 1 1    5   17   32 o   30.658   4.8183   10.141   3.0117   5.7134   4.3304   14.290   4.1916   23.865   7.8452   37.451   5.5960 -13.58653 9.636505 
1 1 1    5   17   33 o   59.692   3.1199   35.530   3.6492   39.037   5.8808   33.334   4.6535   61.984   4.7438   57.400   4.0536 4.584244 6.239824 
1 1 1    5   17   34 o   27.392   4.5999   8.1489   2.3904   7.4495   4.1272   8.5019   2.9323   26.371   7.4797   28.414   5.3562 -2.043041 9.199739 
1 1 1    5   17   35 o   19.021   5.1195   2.7785   2.6922   3.0454   3.9802   2.5535   3.6553   19.583   7.4095   18.459   7.0664 1.124001 10.23894 
1 1 1    5   17   36 o   17.323   5.0356   1.1631   2.1343   2.7089   5.3967   0.8765   2.3238   21.039   8.4353   13.608   5.5022 7.430779 10.07117 
1 1 1    5   17   37 o   64.964   3.9511   42.998   5.0943   50.846   7.7227   36.952   6.7782   70.169   5.5029   59.760   5.6712 10.40903 7.902201 
1 1 1    5   17   38 o   15.863   4.6944   0.8008   2.4837  -2.0429   4.5466   2.0102   2.9652   15.256   6.9165   16.469   6.3491 -1.213262 9.388804 
1 1 1    5   17   39 o   34.514   4.9299   12.940   3.2631   14.584   4.9952   11.717   4.3096   36.390   7.1172   32.637   6.8236 3.753490 9.859865 
1 1 1    5   17   40 f   14.612   4.5013  -1.9718   2.2070   3.0123   4.4785  -3.5704   2.5364   19.735   7.7602   9.4883   4.5637 10.24696 9.002648 
1 1 1    5   17   41 o   51.663   3.9508   28.607   3.9318   37.563   5.6163   20.000   5.5061   60.136   4.6697   43.191   6.3741 16.94495 7.901629 
1 1 1    5   17   42 o   37.507   4.4940   15.377   3.2440   19.482   4.7828   11.879   4.4147   42.730   5.5966   32.283   7.0329 10.44662 8.987989 
1 1 1    5   17   43 o   54.850   4.9462   29.250   4.8457   43.886   9.9092   24.650   5.5552   61.861   8.0092   47.838   5.8063 14.02335 9.892466 
1 1 1    5   17   44 o   30.886   4.8056   10.049   2.9953   17.031   4.8702   5.8007   3.7988   39.304   6.1955   22.468   7.3479 16.83625 9.611252 
1 1 1    5   17   45 o   20.531   5.0465   4.7309   2.5984   2.7857   4.3679   5.7963   3.2326   18.678   7.5471   22.385   6.7014 -3.707342 10.09296 
1 1 1    5   17   46 o   15.378   6.9858  -1.1143   4.6771  -1.1143   4.6771  ?   ?    15.378   6.9858  ?   ?       ?      ? 
1 1 1    5   17   48 o   34.427   11.124   19.027   8.7138   19.027   8.7138  ?   ?    34.427   11.124  ?   ?       ?      ? 
1 1 1    5   17   49 o   13.417   6.0267  -0.3873   3.3737  -0.3873   3.3737  ?   ?    13.417   6.0267  ?   ?       ?      ? 
1 1 1    5   17   50 o   16.299   6.8095   2.2424   3.7082   2.2424   3.7082  ?   ?    16.299   6.8095  ?   ?       ?      ? 
1 1 1    5   17   51 o   18.490   7.6157   3.7311   4.5416   3.7311   4.5416  ?   ?    18.490   7.6157  ?   ?       ?      ? 
1 1 1    5   18    0 o  272.412   3.2786  743.222   25.245  743.222   25.245  743.222   25.245  272.412   4.6366  272.412   4.6366 -0.000000 0.000000 
1 1 1    5   18    1 o  134.526   2.4222  181.156   6.5067  168.186   9.1370  194.501   9.2682  129.636   3.5241  139.416   3.3239 -9.779510 4.844347 
1 1 1    5   18    2 o  111.067   2.6265  123.743   5.7325  121.945   8.9511  124.993   7.4641  110.372   4.0550  111.761   3.3393 -1.389351 5.252966 
1 1 1    5   18    3 o  286.036   3.7673  819.715   21.121  819.221   33.364  820.046   27.284  285.913   5.8346  286.159   4.7673 -0.2460938 7.534625 
1 1 1    5   18    4 o  146.719   2.4705  215.432   7.2385  199.941   10.143  231.508   10.333  141.341   3.5883  152.097   3.3968 -10.75565 4.941052 
1 1 1    5   18    5 o  269.484   3.6411  728.941   19.219  734.624   24.840  720.465   30.335  270.845   4.5857  268.122   5.6569 2.722992 7.282145 
1 1 1    5   18    6 o  208.263   3.1586  435.074   12.884  437.887   16.645  430.868   20.350  209.136   3.9796  207.390   4.9063 1.745819 6.317299 
1 1 1    5   18    7 o  208.146   3.1628  435.722   12.886  442.835   16.671  425.165   20.310  210.302   3.9637  205.991   4.9298 4.310471 6.325632 
1 1 1    5   18    8 o   89.083   2.8640   79.591   5.0945   84.066   7.1642   75.014   7.2458   91.624   3.9096   86.542   4.1863 5.081985 5.727993 
1 1 1    5   18    9 o  280.740   4.0855  791.197   22.907  740.143   32.276  843.017   32.517  271.582   5.9422  289.897   5.6084 -18.31506 8.170917 
1 1 1    5   18   10 o  209.459   3.4285  439.799   14.362  440.109   20.199  439.482   20.424  209.536   4.8199  209.381   4.8772 0.1553650 6.856961 
1 1 1    5   18   11 o  116.016   2.8129  134.459   6.5172  128.113   8.9276  141.699   9.5360  113.094   3.9470  118.937   4.0088 -5.842590 5.625766 
1 1 1    5   18   12 f  332.548   4.6037  1111.23   30.591  1052.62   43.115  1170.65   43.411  323.680   6.6601  341.417   6.3575 -17.73645 9.207318 
1 1 1    5   18   13 o  167.714   3.9038  286.176   12.332  270.148   21.074  294.522   15.208  163.994   6.4253  171.433   4.4355 -7.438812 7.807567 
1 1 1    5   18   14 o  115.482   3.4402  132.458   7.6571  129.120   9.5646  138.415   12.778  113.515   4.2129  117.449   5.4398 -3.934647 6.880421 
1 1 1    5   18   15 o  204.545   6.9398  420.917   28.390  420.917   28.390  ?   ?   204.545   6.9398  ?   ?       ?      ? 
1 1 1    5   18   16 o  213.491   7.1678  458.941   30.605  458.941   30.605  ?   ?   213.491   7.1678  ?   ?       ?      ? 
1 1 1    5   18   17 o  111.579   3.4737  125.813   7.3385  127.777   9.0639  122.076   12.503  112.913   4.0136  110.245   5.6707 2.668785 6.947370 
1 1 1    5   18   18 o  128.451   3.3764  168.884   7.4990  172.390   8.7003  158.752   14.789  131.200   3.3157  125.702   5.8827 5.497360 6.752794 
1 1 1    5   18   19 f  115.122   3.3600  135.932   6.6326  138.900   7.6665  127.102   13.225  117.770   3.2548  112.473   5.8791 5.296974 6.719954 
1 1 1    5   18   20 o  121.160   3.3376  147.038   8.0878  147.038   8.0878  ?   ?   121.160   3.3376  ?   ?       ?      ? 
1 1 1    5   18   21 f   33.870   4.4468   10.478   2.5676   9.2855   2.9200   14.544   5.3919   30.417   4.7999   37.323   7.4872 -6.906187 8.893674 
1 1 1    5   18   22 o  164.858   3.0117  272.583   9.9297  270.201   13.967  275.018   14.119  164.130   4.2549  165.586   4.2634 -1.455750 6.023384 
1 1 1    5   18   23 f   39.578   3.1924   15.764   2.5183   16.358   3.4628   15.097   3.6689   40.379   4.2879   38.778   4.7306 1.601002 6.384765 
1 1 1    5   18   24 o   84.573   2.7944   71.736   4.7258   71.741   6.7469   71.732   6.6214   84.573   3.9888   84.572   3.9146 0.7476807E-03 5.588827 
1 1 1    5   18   25 o  132.262   2.8621  175.581   7.5703  178.246   10.771  172.978   10.642  133.255   4.0414  131.269   4.0537 1.985413 5.724102 
1 1 1    5   18   26 o  170.752   3.1081  293.042   10.613  293.197   15.133  292.893   14.887  170.789   4.4304  170.714   4.3603 0.7469177E-01 6.216170 
1 1 1    5   18   27 o   76.808   2.7413   59.245   4.2104   59.700   6.0206   58.809   5.8902   77.094   3.9047   76.522   3.8487 0.5720215 5.482624 
1 1 1    5   18   28 o  130.756   2.5806  172.715   6.6201  176.784   8.6236  166.876   10.330  132.706   3.2491  128.806   4.0100 3.900558 5.161119 
1 1 1    5   18   29 o   75.524   2.8166   56.567   4.2220   66.661   6.4160   48.859   5.6070   81.383   3.9419   69.665   4.0243 11.71869 5.633209 
1 1 1    5   18   30 o  111.730   2.8542  125.657   6.3695  129.933   9.3028  121.883   8.7394  113.502   4.0981  109.958   3.9740 3.544304 5.708460 
1 1 1    5   18   31 o   37.648   3.7514   14.032   2.7385   15.914   4.5701   12.978   3.4206   39.509   5.7837   35.787   4.7791 3.721539 7.502706 
1 1 1    5   18   32 o   82.051   3.4583   67.979   5.5825   66.076   7.2251   70.799   8.7939   80.741   4.4742   83.360   5.2746 -2.618790 6.916679 
1 1 1    5   18   33 o   91.818   2.7999   84.390   5.1148   96.307   7.6811   74.897   6.8560   97.588   3.9355   86.048   3.9838 11.54026 5.599874 
1 1 1    5   18   34 o   99.170   3.5468  101.510   6.7973  105.033   8.6638   95.870   10.963  101.718   4.2587   96.623   5.6729 5.094971 7.093529 
1 1 1    5   18   35 f   52.651   3.6120   26.997   3.4415   31.638   6.6393   25.291   4.0244   55.370   5.9954   49.932   4.0299 5.438560 7.223909 
1 1 1    5   18   36 o   41.356   4.0343   16.758   3.0484   19.909   5.7963   15.554   3.5841   43.679   6.6352   39.033   4.5911 4.645390 8.068696 
1 1 1    5   18   37 o   56.889   3.1781   33.073   3.5425   33.579   5.6168   32.738   4.5649   57.117   4.9170   56.662   4.0281 0.4542236 6.356290 
1 1 1    5   18   38 f   60.407   3.8006   38.750   4.4718   46.523   6.1658   30.124   6.4952   67.253   4.5841   53.561   6.0633 13.69131 7.601109 
1 1 1    5   18   39 o   24.129   5.1994   6.1375   2.7624   8.2983   4.2043   4.4960   3.6643   27.242   7.4883   21.016   7.2153 6.225798 10.39882 
1 1 1    5   18   40 o   40.352   4.7073   17.741   3.6091   23.675   5.2845   12.553   4.9408   47.427   5.5712   33.277   7.5892 14.14975 9.414574 
1 1 1    5   18   41 o   52.575   4.1402   29.685   4.2707   36.630   6.1255   23.115   5.9575   58.953   5.1952   46.197   6.4479 12.75628 8.280448 
1 1 1    5   18   42 o   13.197   4.2346  -1.3069   2.3612  -1.6162   3.8436  -1.1195   2.9925   13.886   6.3146   12.507   5.6439 1.378286 8.469206 
1 1 1    5   18   43 f   15.702   5.1209  -0.5646   2.6592  -3.2050   7.4314  -0.1768   2.8478   18.305   8.4895   13.099   5.7291 5.205741 10.24182 
1 1 1    5   18   44 o   61.083   4.1531   41.496   4.2770   69.023   6.4040   19.332   5.7464   81.413   3.9330   40.753   7.3159 40.66023 8.306103 
1 1 1    5   18   45 o   27.862   8.3876   9.7701   5.0546   9.7701   5.0546  ?   ?    27.862   8.3876  ?   ?       ?      ? 
1 1 1    5   18   46 o   45.180   5.8327   22.807   5.2704   22.807   5.2704  ?   ?    45.180   5.8327  ?   ?       ?      ? 
1 1 1    5   18   48 o   31.693   10.980   16.899   8.5016   16.899   8.5016  ?   ?    31.693   10.980  ?   ?       ?      ? 
1 1 1    5   18   49 o   15.413   6.7416   0.7922   3.9440   0.7922   3.9440  ?   ?    15.413   6.7416  ?   ?       ?      ? 
1 1 1    5   18   50 o   19.382   7.9489   4.4360   4.9267   4.4360   4.9267  ?   ?    19.382   7.9489  ?   ?       ?      ? 
1 1 1    5   18   51 o   11.750   5.5859  -2.6918   3.5655  -2.6918   3.5655  ?   ?    11.750   5.5859  ?   ?       ?      ? 
1 1 1    5   19    0 o  532.793   5.4958  2847.33   82.781  2847.33   82.781  2847.33   82.781  532.793   7.7723  532.793   7.7723 -0.000000 0.000000 
1 1 1    5   19    1 o  197.740   2.7589  391.480   10.910  384.233   15.382  398.815   15.476  195.897   3.9261  199.583   3.8771 -3.685867 5.517820 
1 1 1    5   19    2 o   22.462   4.8916   5.1895   2.5295   2.2355   4.2234   6.8417   3.1586   19.321   7.5506   25.604   6.2208 -6.283068 9.783159 
1 1 1    5   19    3 f  270.326   3.6633  735.204   19.373  718.877   30.599  746.127   25.028  267.745   5.7141  272.908   4.5855 -5.163025 7.326543 
1 1 1    5   19    4 o  143.005   2.8083  207.335   7.8210  192.901   12.333  217.042   10.115  138.766   4.4440  147.245   3.4346 -8.479736 5.616554 
1 1 1    5   19    5 o  263.283   3.6060  696.013   18.607  689.187   29.329  700.611   24.072  262.135   5.5942  264.431   4.5517 -2.295898 7.211958 
1 1 1    5   19    6 o  184.077   3.0297  342.653   10.908  323.245   17.064  356.064   14.185  179.589   4.7508  188.564   3.7613 -8.974945 6.059488 
1 1 1    5   19    7 f  401.452   4.8874  1634.58   38.271  1547.69   60.386  1692.91   49.477  392.216   7.6981  410.687   6.0237 -18.47018 9.774765 
1 1 1    5   19    8 o   21.448   4.2285   4.5956   2.2298   8.0061   2.9346  -0.0635   3.4299   27.775   5.4778   15.122   6.4431 12.65324 8.456957 
1 1 1    5   19    9 o  311.793   4.3784  976.060   27.303  969.261   38.529  982.918   38.696  310.701   6.2003  312.885   6.1837 -2.184662 8.756766 
1 1 1    5   19   10 o  205.305   3.0973  419.175   12.479  406.551   16.050  438.473   19.844  201.462   3.9834  209.148   4.7440 -7.686264 6.194626 
1 1 1    5   19   11 o   88.714   3.2516   78.792   5.7693   78.792   5.7693  ?   ?    88.714   3.2516  ?   ?       ?      ? 
1 1 1    5   19   12 o   75.293   3.3178   56.761   4.9962   56.761   4.9962  ?   ?    75.293   3.3178  ?   ?       ?      ? 
1 1 1    5   19   13 o   73.855   3.3232   54.619   4.9086   54.619   4.9086  ?   ?    73.855   3.3232  ?   ?       ?      ? 
1 1 1    5   19   14 o   52.282   3.7202   27.384   3.8900   27.384   3.8900  ?   ?    52.282   3.7202  ?   ?       ?      ? 
1 1 1    5   19   15 o  193.076   4.7427  373.934   18.314  373.934   18.314  ?   ?   193.076   4.7427  ?   ?       ?      ? 
1 1 1    5   19   16 o  251.098   3.7691  633.040   18.924  649.243   26.775  616.868   26.749  254.321   5.2640  247.876   5.3957 6.445847 7.538120 
1 1 1    5   19   17 o  285.177   4.1206  817.072   23.499  831.240   33.210  802.866   33.255  287.665   5.7724  282.688   5.8819 4.976501 8.241219 
1 1 1    5   19   18 o  251.726   3.8041  636.252   19.149  649.395   27.097  623.141   27.065  254.333   5.3270  249.120   5.4321 5.213593 7.608163 
1 1 1    5   19   19 o  105.088   2.8892  110.457   6.0654  116.774   8.8277  104.808   8.3479  107.928   4.0896  102.249   4.0821 5.678848 5.778312 
1 1 1    5   19   20 o  249.019   4.5929  619.108   21.803  607.528   26.905  641.256   37.211  245.896   5.4709  252.141   7.3789 -6.244949 9.185798 
1 1 1    5   19   21 o  145.099   3.0519  211.172   8.8230  236.423   12.668  187.384   12.296  153.542   4.1252  136.657   4.4988 16.88512 6.103799 
1 1 1    5   19   22 o   45.630   3.5151   20.730   3.1934   23.014   4.7976   18.912   4.2791   47.866   5.0115   43.394   4.9305 4.472095 7.030230 
1 1 1    5   19   23 o   44.938   3.1960   20.375   2.8558   22.565   4.0010   18.100   4.0774   47.424   4.2184   42.451   4.8024 4.972191 6.392027 
1 1 1    5   19   24 o  209.526   3.4310  441.381   14.377  445.642   20.391  437.168   20.275  210.533   4.8426  208.518   4.8618 2.015610 6.862079 
1 1 1    5   19   25 o  112.950   2.8639  128.176   6.4670  124.868   9.1870  131.424   9.1050  111.497   4.1199  114.404   3.9793 -2.906746 5.727850 
1 1 1    5   19   26 o   70.380   2.9519   49.544   4.1156   51.449   6.3191   48.140   5.4237   71.529   4.4171   69.232   3.9171 2.297066 5.903788 
1 1 1    5   19   27 o   17.013   3.9692   2.8333   1.6007   3.5665   2.0110   1.5657   2.6444   18.541   5.2091   15.485   5.9904 3.056046 7.938489 
1 1 1    5   19   28 o  137.100   2.6297  188.859   7.0982  188.115   9.2500  189.925   11.070  136.839   3.3799  137.362   4.0296 -0.5234680 5.259427 
1 1 1    5   19   29 o   43.954   2.6819   19.264   2.3400   17.988   3.0894   20.981   3.5837   42.274   3.6540   45.633   3.9267 -3.358330 5.363862 
1 1 1    5   19   30 o   93.623   2.8053   87.913   5.2371   97.057   7.7483   80.222   7.1060   98.082   3.9499   89.164   3.9848 8.918251 5.610697 
1 1 1    5   19   31 o   79.282   2.8965   63.300   4.5669   65.665   6.8826   61.439   6.1044   80.563   4.2716   78.000   3.9131 2.562706 5.792965 
1 1 1    5   19   32 o   43.141   3.4473   18.857   2.9304   19.365   4.5778   18.504   3.8144   43.572   5.2532   42.709   4.4655 0.8628807 6.894684 
1 1 1    5   19   33 o   83.825   3.2870   67.282   5.1686   83.730   9.4390   60.237   6.1770   90.528   5.2133   77.121   4.0048 13.40743 6.573927 
1 1 1    5   19   34 f   76.199   3.9564   59.613   6.0276   61.694   8.6223   57.623   8.4296   77.512   5.5619   74.887   5.6282 2.624954 7.912791 
1 1 1    5   19   35 o   56.152   3.1757   31.362   3.5021   36.184   5.6354   28.327   4.4700   59.526   4.7335   52.778   4.2348 6.747971 6.351366 
1 1 1    5   19   36 o   40.579   3.7051   16.563   2.9001   18.567   4.8918   15.477   3.6012   42.289   5.7837   38.868   4.6326 3.421509 7.410251 
1 1 1    5   19   37 o   71.203   2.9547   50.660   4.1448   58.621   6.5923   45.456   5.3301   75.657   4.3566   66.748   3.9927 8.909233 5.909480 
1 1 1    5   19   38 o   32.710   5.7217   8.2948   2.7696   19.337   7.8128   6.7077   2.9620   40.625   9.7296   24.795   6.0240 15.83024 11.44348 
1 1 1    5   19   39 o   26.745   5.0591   8.1009   2.8485   10.427   3.9502   5.5815   4.1114   30.664   6.6290   22.826   7.6442 7.837902 10.11818 
1 1 1    5   19   40 o   18.051   5.0234   2.4038   2.6337   2.9648   4.0569   1.9951   3.4626   19.066   7.4107   17.036   6.7839 2.030170 10.04690 
1 1 1    5   19   41 o   41.300   5.6927   18.252   4.7022   18.252   4.7022  ?   ?    41.300   5.6927  ?   ?       ?      ? 
1 1 1    5   19   42 o   43.715   5.6178   15.620   4.0537   37.625   9.6320   10.884   4.4688   56.838   8.4732   30.592   7.3784 26.24565 11.23552 
1 1 1    5   19   43 o   16.184   4.7755   1.2258   2.4728   2.1770   4.1774   0.7127   3.0681   17.869   7.3224   14.499   6.1323 3.370105 9.551073 
1 1 1    5   19   44 o   26.775   7.3259   8.5537   4.0354   8.5537   4.0354  ?   ?    26.775   7.3259  ?   ?       ?      ? 
1 1 1    5   19   45 o   45.908   5.4564   23.118   5.0098   23.118   5.0098  ?   ?    45.908   5.4564  ?   ?       ?      ? 
1 1 1    5   19   46 o   21.881   9.5898   3.5935   8.0131   3.5935   8.0131  ?   ?    21.881   9.5898  ?   ?       ?      ? 
1 1 1    5   19   49 o   21.425   8.4406   6.1799   5.3076   6.1799   5.3076  ?   ?    21.425   8.4406  ?   ?       ?      ? 
1 1 1    5   19   50 o   18.633   7.4313   4.0115   4.1611   4.0115   4.1611  ?   ?    18.633   7.4313  ?   ?       ?      ? 
1 1 1    5   20    0 o   9.6053   4.6435  -1.9302   3.7588  -1.9302   3.7588  -1.9302   3.7588   9.6053   6.5669   9.6053   6.5669 -0.000000 0.000000 
1 1 1    5   20    1 o  195.041   4.2562  390.605   15.508  356.405   26.669  408.079   19.063  188.303   7.0814  201.779   4.7237 -13.47586 8.512340 
1 1 1    5   20    2 o  102.850   2.9972  106.003   6.1590  112.236   8.7560   99.898   8.6650  105.848   4.1361   99.852   4.3389 5.996155 5.994498 
1 1 1    5   20    3 o  210.048   3.5115  442.543   14.744  454.528   20.740  430.297   20.965  212.934   4.8700  207.161   5.0601 5.773651 7.022900 
1 1 1    5   20    4 o  141.589   3.9040  203.519   10.196  207.508   12.311  194.807   18.194  143.914   4.2774  139.263   6.5323 4.651062 7.808095 
1 1 1    5   20    5 o  370.244   5.0190  1378.62   37.145  1428.05   52.471  1328.96   52.591  376.937   6.9602  363.551   7.2329 13.38657 10.03792 
1 1 1    5   20    6 o  165.665   3.7552  275.544   10.555  275.795   12.076  274.733   21.732  165.955   3.6382  165.375   6.5704 0.5803070 7.510475 
1 1 1    5   20    7 o   29.120   5.8510   8.8128   3.2877   8.8128   3.2877  ?   ?    29.120   5.8510  ?   ?       ?      ? 
1 1 1    5   20    8 o  166.811   3.6158  278.648   12.063  278.648   12.063  ?   ?   166.811   3.6158  ?   ?       ?      ? 
1 1 1    5   20    9 o  165.170   3.5339  264.779   10.145  256.295   11.650  291.411   20.640  159.976   3.6411  170.364   6.0577 -10.38838 7.067761 
1 1 1    5   20   10 o  235.142   4.2586  553.177   17.295  551.165   19.930  559.312   34.806  234.525   4.2489  235.759   7.3818 -1.233704 8.517270 
1 1 1    5   20   11 o  208.704   3.9877  436.420   16.645  436.420   16.645  ?   ?   208.704   3.9877  ?   ?       ?      ? 
1 1 1    5   20   12 f  193.830   3.8393  376.420   14.883  376.420   14.883  ?   ?   193.830   3.8393  ?   ?       ?      ? 
1 1 1    5   20   13 o   94.256   3.7230   90.771   5.6185   91.873   6.3042   86.515   12.388   95.780   3.2910   92.732   6.6793 3.047539 7.446017 
1 1 1    5   20   14 o   23.337   6.1449   4.0922   3.0450   4.1049   3.3133   4.0231   7.7249   20.724   6.8623   25.949   10.196 -5.224674 12.28984 
1 1 1    5   20   15 o   93.645   4.0944   87.893   7.6684   87.893   7.6684  ?   ?    93.645   4.0944  ?   ?       ?      ? 
1 1 1    5   20   16 o   80.766   2.7184   65.802   4.2697   67.327   5.4709   63.426   6.8289   81.991   3.3363   79.541   4.2927 2.450340 5.436754 
1 1 1    5   20   17 o  158.235   2.8454  250.742   8.8163  249.897   11.356  252.023   13.987  157.937   3.5952  158.534   4.4114 -0.5970764 5.690853 
1 1 1    5   20   18 o  160.116   2.8729  259.031   8.9831  247.284   14.165  266.934   11.618  157.009   4.5109  163.223   3.5590 -6.214142 5.745831 
1 1 1    5   20   19 o  156.726   3.7499  237.131   10.918  272.587   20.062  222.214   13.013  164.612   6.0939  148.840   4.3715 15.77165 7.499718 
1 1 1    5   20   20 o   88.134   3.6900   76.393   5.8735   81.861   11.174   74.306   6.9042   90.184   6.1953   86.084   4.0102 4.100716 7.379951 
1 1 1    5   20   21 o  144.789   4.3826  211.461   12.650  205.694   18.499  216.526   17.338  142.886   6.4734  146.691   5.9096 -3.804825 8.765203 
1 1 1    5   20   22 o   65.969   4.1020   0.0000   0.0000  ?   ?    43.659   5.4121  ?   ?    65.969   4.1020      ?      ? 
1 1 1    5   20   23 o  198.602   4.7332   0.0000   0.0000  ?   ?   396.482   18.800  ?   ?   198.602   4.7332      ?      ? 
1 1 1    5   20   24 o   55.021   3.1910   30.141   3.4719   32.329   5.3995   28.599   4.5334   56.690   4.7623   53.352   4.2485 3.337818 6.381982 
1 1 1    5   20   25 o   74.614   2.4789   56.307   3.6422   58.674   4.8098   53.126   5.5766   76.492   3.1440   72.736   3.8335 3.755417 4.957858 
1 1 1    5   20   26 o  106.576   2.5731  115.615   5.3579  122.157   6.9923  106.312   8.3386  110.334   3.1687  102.817   4.0550 7.517082 5.146246 
1 1 1    5   20   27 o   52.848   2.7690   28.614   2.8508   30.825   3.7273   25.497   4.4253   55.395   3.3643   50.300   4.3989 5.094360 5.537913 
1 1 1    5   20   28 o   34.452   3.4291   12.715   2.1562   14.174   2.7325   10.309   3.5101   37.530   3.6405   31.375   5.8122 6.155376 6.858201 
1 1 1    5   20   29 f  126.496   2.6075  161.748   6.4819  164.130   8.4530  158.349   10.099  127.723   3.3091  125.269   4.0307 2.453545 5.215082 
1 1 1    5   20   30 f   62.865   2.6208   40.749   3.2009   44.571   4.1903   35.395   4.9599   66.557   3.1479   59.172   4.1911 7.385521 5.241580 
1 1 1    5   20   31 o  114.578   3.3627  127.600   7.2402  150.492   13.062  117.448   8.6987  121.414   5.3792  107.742   4.0368 13.67177 6.725469 
1 1 1    5   20   32 o   18.052   4.8446   2.6949   2.1844  -0.4323   5.1076   3.3949   2.4166   17.773   7.7228   18.331   5.8515 -0.5584278 9.689274 
1 1 1    5   20   33 o   55.008   5.1165   30.938   5.6289   30.938   5.6289  ?   ?    55.008   5.1165  ?   ?       ?      ? 
1 1 1    5   20   34 o   46.380   3.2948   20.594   2.9554   29.831   4.8823   15.253   3.7128   54.114   4.5111   38.647   4.8035 15.46671 6.589698 
1 1 1    5   20   35 o  131.296   2.9279  174.016   7.6522  198.679   11.398  153.776   10.325  139.729   4.0785  122.864   4.2019 16.86494 5.855788 
1 1 1    5   20   36 o   36.323   4.0137   12.690   2.7285   19.369   4.7067   9.3098   3.3485   43.227   5.4442   29.418   5.8992 13.80928 8.027452 
1 1 1    5   20   37 o   34.529   3.9699   11.595   2.5936   15.211   4.6763   9.9881   3.1170   38.001   6.1529   31.058   5.0181 6.942976 7.939718 
1 1 1    5   20   38 o   18.841   4.8052   2.7502   2.0643   5.1377   4.1841   1.9822   2.3732   22.295   7.7047   15.386   5.7442 6.908125 9.610357 
1 1 1    5   20   39 o   31.230   4.5659   9.9321   2.6417   13.879   4.6529   8.0548   3.2090   35.402   6.8147   27.058   6.0787 8.344221 9.131862 
1 1 1    5   20   40 o   23.105   5.5113   5.8835   3.0211   6.1554   4.3437   5.6288   4.2046   23.514   7.8573   22.696   7.7305 0.8176365 11.02256 
1 1 1    5   20   41 o   14.530   4.4013  -1.0564   2.6107  -6.1485   4.0433   2.5846   3.4190   11.490   5.5793   17.571   6.8086 -6.081327 8.802540 
1 1 1    5   20   42 o   31.661   6.5832   10.125   3.9407   19.505   8.2651   7.3650   4.4831   38.352   10.480   24.969   7.9699 13.38360 13.16645 
1 1 1    5   20   43 o   46.526   5.9303   23.694   5.5183   23.694   5.5183  ?   ?    46.526   5.9303  ?   ?       ?      ? 
1 1 1    5   20   44 o   27.898   8.0599   9.6832   4.7495   9.6832   4.7495  ?   ?    27.898   8.0599  ?   ?       ?      ? 
1 1 1    5   20   45 o   32.986   7.5805   13.395   4.8990   13.395   4.8990  ?   ?    32.986   7.5805  ?   ?       ?      ? 
1 1 1    5   20   46 o   21.348   9.4265   3.0544   7.8875   3.0544   7.8875  ?   ?    21.348   9.4265  ?   ?       ?      ? 
1 1 1    5   20   48 o   26.053   7.6936   8.9123   4.2817   8.9123   4.2817  ?   ?    26.053   7.6936  ?   ?       ?      ? 
1 1 1    5   20   49 o   13.853   6.5197  -2.3702   4.7081  -2.3702   4.7081  ?   ?    13.853   6.5197  ?   ?       ?      ? 
1 1 1    5   20   50 o   19.344   6.2710   3.1401   4.2789   3.0065   4.5906   4.0256   11.815   17.602   7.4757   21.086   10.071 -3.483423 12.54208 
1 1 1    5   21    0 o  545.023   6.9021  2988.35  106.323  2988.35  106.323  2988.35  106.323  545.023   9.7610  545.023   9.7610 -0.000000 0.000000 
1 1 1    5   21    1 o  109.293   2.9454  119.567   6.4286  128.976   9.2327  110.712   8.9566  113.468   4.0684  105.118   4.2602 8.349548 5.890797 
1 1 1    5   21    2 o  242.822   3.4158  589.590   16.278  583.435   21.029  598.791   25.712  241.301   4.3575  244.342   5.2615 -3.041946 6.831589 
1 1 1    5   21    3 o  211.170   3.9990  442.735   14.626  438.100   16.848  456.913   29.464  209.127   4.0282  213.212   6.9096 -4.085175 7.998016 
1 1 1    5   21    4 o  140.539   3.5398  197.779   9.9495  197.779   9.9495  ?   ?   140.539   3.5398  ?   ?       ?      ? 
1 1 1    5   21    5 o  145.489   3.5206  211.957   10.244  211.957   10.244  ?   ?   145.489   3.5206  ?   ?       ?      ? 
1 1 1    5   21    6 o  250.348   4.4019  628.098   22.040  628.098   22.040  ?   ?   250.348   4.4019  ?   ?       ?      ? 
1 1 1    5   21    7 o   95.131   3.2878   85.615   5.4189   80.942   6.1837  101.078   11.249   89.907   3.4389  100.356   5.6046 -10.44956 6.575561 
1 1 1    5   21    8 o  141.000   3.6782  203.891   8.7674  207.945   10.064  191.130   17.858  144.097   3.4920  137.902   6.4748 6.194763 7.356444 
1 1 1    5   21    9 f  195.230   2.7592  381.867   10.771  371.448   15.171  392.457   15.295  192.541   3.9397  197.919   3.8641 -5.377350 5.518377 
1 1 1    5   21   10 o  217.836   2.9159  475.627   12.700  461.237   17.915  490.165   18.006  214.517   4.1756  221.154   4.0710 -6.637253 5.831721 
1 1 1    5   21   11 o  169.633   2.6065  288.462   8.8365  300.226   12.469  276.592   12.525  173.117   3.6013  166.150   3.7691 6.967438 5.213027 
1 1 1    5   21   12 o  155.989   2.5611  243.727   7.9894  240.654   11.212  246.896   11.387  154.991   3.6171  156.988   3.6267 -1.996399 5.122168 
1 1 1    5   21   13 o  164.693   3.6682  268.222   10.268  264.706   11.716  279.868   21.322  162.554   3.6038  166.831   6.3902 -4.276123 7.336371 
1 1 1    5   21   14 o  325.350   4.5773  1064.65   29.777  1034.38   42.044  1095.11   42.177  320.686   6.5553  330.013   6.3902 -9.327332 9.154615 
1 1 1    5   21   15 o  230.445   4.4175  527.992   19.402  514.864   23.903  553.349   33.221  226.470   5.2773  234.419   7.0858 -7.949844 8.835039 
1 1 1    5   21   16 o   47.409   3.4907   22.528   3.3040   22.100   4.5231   23.018   4.8380   46.930   4.8189   47.887   5.0515 -0.9566154 6.981374 
1 1 1    5   21   17 o  114.401   2.9275  131.191   6.6939  124.779   9.3831  137.836   9.5524  111.550   4.2058  117.251   4.0735 -5.700966 5.855077 
1 1 1    5   21   18 o   75.897   3.1202   57.825   4.7100   58.161   6.3463   57.414   7.0276   76.155   4.1667   75.639   4.6455 0.5163193 6.240346 
1 1 1    5   21   19 o  252.797   4.7017  645.960   22.486  650.257   27.691  637.641   38.529  254.351   5.4435  251.243   7.6677 3.108276 9.403459 
1 1 1    5   21   20 o  129.832   3.6883  173.663   9.0018  182.996   11.160  156.286   15.228  135.068   4.1314  124.596   6.1111 10.47256 7.376613 
1 1 1    5   21   21 o  111.843   3.4958  127.090   7.4484  130.501   9.2913  120.955   12.460  114.052   4.0733  109.634   5.6825 4.418457 6.991545 
1 1 1    5   21   22 o  215.302   3.2795  465.737   13.861  464.927   17.956  466.930   21.804  215.175   4.1725  215.428   5.0606 -0.2531433 6.558964 
1 1 1    5   21   23 o  107.261   3.5489  114.761   7.1349  118.821   12.601  112.846   8.6561  108.525   5.8057  105.997   4.0832 2.528252 7.097805 
1 1 1    5   21   24 o  105.185   2.8968  110.757   6.0802  117.249   8.9761  105.253   8.2653  108.016   4.1550  102.355   4.0376 5.660904 5.793625 
1 1 1    5   21   25 o  187.911   3.3313  355.728   12.514  358.132   18.000  353.480   17.410  188.506   4.7744  187.316   4.6472 1.189926 6.662673 
1 1 1    5   21   26 o   86.111   2.9003   74.532   4.9787   76.041   7.3757   73.269   6.7479   86.890   4.2443   85.332   3.9539 1.557938 5.800611 
1 1 1    5   21   27 o   59.712   3.1120   34.882   3.6550   45.027   5.7345   27.940   4.7434   66.815   4.2913   52.609   4.5081 14.20633 6.224062 
1 1 1    5   21   28 o  153.808   3.0429  238.452   9.3424  260.251   13.536  218.624   12.910  160.537   4.2160  147.079   4.3888 13.45799 6.085743 
1 1 1    5   21   29 o   66.554   2.8070   44.865   3.7230   48.436   5.2131   41.147   5.3188   69.298   3.7613   63.809   4.1678 5.489017 5.614069 
1 1 1    5   21   30 o   49.886   2.9124   25.204   2.9036   26.139   4.0898   24.254   4.1231   50.833   4.0227   48.939   4.2125 1.893898 5.824732 
1 1 1    5   21   31 o   45.516   3.8169   22.193   3.2240   18.052   5.3960   24.491   4.0206   41.847   6.4474   49.185   4.0872 -7.338047 7.633772 
1 1 1    5   21   32 o   51.206   5.4612   26.885   5.5929   26.885   5.5929  ?   ?    51.206   5.4612  ?   ?       ?      ? 
1 1 1    5   21   33 o   26.801   4.6953   6.4673   2.4627   12.399   4.4541   3.8553   2.9556   33.973   6.7954   19.629   6.4813 14.34430 9.390691 
1 1 1    5   21   34 o   38.539   3.8337   15.313   2.8498   15.196   4.6779   15.383   3.5935   38.272   6.1115   38.806   4.6301 -0.5343170 7.667384 
1 1 1    5   21   35 o   25.410   5.0051   6.4365   2.4752   9.0715   4.5454   5.3258   2.9511   28.591   7.7538   22.229   6.3312 6.362288 10.01029 
1 1 1    5   21   36 o   73.045   2.9860   53.102   4.2989   64.897   6.8071   45.277   5.5444   79.579   4.2769   66.511   4.1681 13.06824 5.972035 
1 1 1    5   21   37 o   40.959   5.5673   17.222   3.2999   20.724   8.4586   16.593   3.5838   41.757   10.201   40.161   4.4618 1.595917 11.13453 
1 1 1    5   21   38 o   21.030   5.0020   4.6746   2.3846   3.7242   4.4996   5.0457   2.8119   20.577   7.8510   21.483   6.2000 -0.9061127 10.00391 
1 1 1    5   21   39 o   20.930   4.9199   4.8214   2.4949   2.1105   4.4200   6.0890   3.0224   18.482   7.5460   23.377   6.3151 -4.895086 9.839814 
1 1 1    5   21   40 o   37.865   5.0924   16.376   3.7460   18.541   5.1664   13.975   5.4396   41.302   6.2544   34.428   8.0381 6.874432 10.18472 
1 1 1    5   21   41 o   21.496   6.2752   2.6034   3.7569   6.9949   7.8694   1.3070   4.2755   25.752   10.236   17.240   7.2626 8.512295 12.55047 
1 1 1    5   21   42 o   51.503   4.7435   32.177   4.1956   44.844   5.7110   17.322   6.1843   65.322   4.3714   37.684   8.4198 27.63824 9.486949 
1 1 1    5   21   43 o   20.263   8.0440   3.8284   4.8547   3.8284   4.8547  ?   ?    20.263   8.0440  ?   ?       ?      ? 
1 1 1    5   21   44 o   44.434   6.2261   22.270   5.5329   22.270   5.5329  ?   ?    44.434   6.2261  ?   ?       ?      ? 
1 1 1    5   21   48 o   21.414   8.3660   6.2013   5.1838   6.2013   5.1838  ?   ?    21.414   8.3660  ?   ?       ?      ? 
1 1 1    5   21   49 o   20.093   6.6525   0.5108   4.0302  -1.3083   4.2717   15.251   12.160   13.919   6.4483   26.267   11.638 -12.34780 13.30491 
1 1 1    5   22    0 o   12.531   5.6958   0.3943   4.4567   0.3943   4.4567   0.3943   4.4567   12.531   8.0550   12.531   8.0550 -0.000000 0.000000 
1 1 1    5   22    1 o  110.285   3.6908  124.436   7.6039  115.055   13.128  129.171   9.3279  107.029   6.1331  113.541   4.1077 -6.512886 7.381621 
1 1 1    5   22    2 o   98.540   3.4838   97.189   6.5577   96.741   8.1376   98.018   11.075   98.258   4.1409   98.821   5.6036 -0.5633545 6.967587 
1 1 1    5   22    3 o  126.718   3.5142  158.118   8.5285  151.339   10.526  171.072   14.551  122.885   4.2829  130.552   5.5728 -7.666779 7.028470 
1 1 1    5   22    4 o   34.144   4.5675   12.266   3.0168   5.7188   4.1482   19.617   4.3955   24.063   7.6650   44.225   4.9695 -20.16214 9.134980 
1 1 1    5   22    5 o   45.375   3.3997   20.769   3.0460   19.833   4.6362   21.481   4.0405   44.458   5.2141   46.292   4.3641 -1.833881 6.799472 
1 1 1    5   22    6 o  424.046   6.4787  1820.90   47.501  1810.94   94.924  1824.23   54.864  422.121   11.244  425.971   6.4398 -3.850128 12.95731 
1 1 1    5   22    7 o   65.589   2.8841   43.842   3.6932   39.287   5.7110   47.117   4.8418   62.592   4.5621   68.585   3.5298 -5.992393 5.768202 
1 1 1    5   22    8 f   19.974   4.8883   3.4482   2.3347   4.4866   3.7838   2.8098   2.9669   21.822   7.3335   18.126   6.4656 3.696047 9.776679 
1 1 1    5   22    9 o  243.836   3.4995  604.348   16.630  559.129   26.120  635.172   21.565  235.963   5.5348  251.709   4.2838 -15.74619 6.998937 
1 1 1    5   22   10 o  187.268   3.0445  353.840   11.141  340.604   17.576  362.730   14.405  184.268   4.7692  190.268   3.7856 -6.000290 6.088976 
1 1 1    5   22   11 f  192.158   3.0754  372.215   11.557  360.247   18.222  380.268   14.948  189.505   4.8078  194.811   3.8364 -5.305191 6.150863 
1 1 1    5   22   12 o  180.683   3.3405  327.649   12.063  333.941   16.844  321.025   17.283  182.477   4.6153  178.889   4.8306 3.588165 6.680977 
1 1 1    5   22   13 o  117.548   3.0501  138.532   7.1518  138.566   9.7670  138.494   10.501  117.574   4.1536  117.521   4.4678 0.5229950E-01 6.100246 
1 1 1    5   22   14 f   72.783   2.9007   53.273   4.1727   51.945   6.3677   54.272   5.5240   71.971   4.4238   73.594   3.7530 -1.623795 5.801306 
1 1 1    5   22   15 o  159.213   2.9472  255.130   9.1841  249.372   14.484  259.002   11.877  157.659   4.5933  160.766   3.6939 -3.107239 5.894407 
1 1 1    5   22   16 o   55.040   2.8482   30.011   3.0249   31.730   5.0469   29.047   3.7788   56.239   4.4871   53.842   3.5091 2.397259 5.696300 
1 1 1    5   22   17 o   21.525   4.6368   4.5194   2.3409   1.8793   3.4127   6.8652   3.2169   17.441   6.7932   25.609   6.3129 -8.167971 9.273644 
1 1 1    5   22   18 o  130.975   2.5084  171.995   6.5674  177.728   9.2709  166.221   9.3047  133.172   3.4808  128.779   3.6127 4.393585 5.016706 
1 1 1    5   22   19 o  208.867   3.1902  437.831   13.081  437.621   16.952  438.140   20.567  208.879   4.0580  208.855   4.9238 0.2438354E-01 6.380472 
1 1 1    5   22   20 o  172.276   3.5882  292.113   10.880  285.443   12.604  311.612   21.550  168.708   3.7354  175.845   6.1277 -7.137299 7.176445 
1 1 1    5   22   21 o   51.183   3.3491   25.644   3.0741   24.809   3.5931   27.925   5.9379   49.728   3.6128   52.637   5.6404 -2.909344 6.698267 
1 1 1    5   22   22 o  156.426   3.5207  248.575   9.6604  251.106   11.263  241.529   18.792  158.197   3.5597  154.656   6.0754 3.541779 7.041394 
1 1 1    5   22   23 o  127.475   3.4991  164.700   8.4153  166.875   10.352  160.461   14.451  128.878   4.0161  126.072   5.7311 2.805771 6.998130 
1 1 1    5   22   24 o  123.611   3.4013  158.731   7.3498  164.138   8.6100  144.211   14.111  127.862   3.3669  119.359   5.9110 8.503502 6.802652 
1 1 1    5   22   25 o   73.763   2.6253   55.279   3.7851   57.670   4.9230   51.824   5.9195   75.781   3.2482   71.745   4.1254 4.035614 5.250663 
1 1 1    5   22   26 o   31.114   3.8025   10.068   2.2675   10.540   2.9828   9.4209   3.4901   32.305   4.6166   29.923   6.0435 2.382465 7.605078 
1 1 1    5   22   27 f   83.291   3.4945   68.758   5.4315   74.623   9.7716   66.135   6.5338   85.620   5.7063   80.961   4.0352 4.658943 6.988914 
1 1 1    5   22   28 o   78.821   3.5552   61.907   5.1801   66.168   9.4490   60.076   6.1937   80.509   5.8683   77.133   4.0149 3.375870 7.110322 
1 1 1    5   22   29 o   52.576   3.1507   27.832   3.3008   30.500   4.9309   25.667   4.4432   54.836   4.4960   50.316   4.4153 4.519482 6.301498 
1 1 1    5   22   30 o   23.708   4.5895   5.5683   2.3185   8.7778   3.5905   3.2732   3.0363   28.655   6.4247   18.761   6.5557 9.893387 9.178999 
1 1 1    5   22   31 o   77.573   2.8694   59.898   4.4069   72.980   6.7346   50.102   5.8278   84.869   3.9676   70.276   4.1463 14.59222 5.738842 
1 1 1    5   22   32 o   96.043   3.5315   95.532   6.6192  100.909   8.6289   87.845   10.318   99.628   4.3306   92.458   5.5797 7.170433 7.063062 
1 1 1    5   22   33 f   49.476   3.3401   24.171   3.2488   30.364   5.1886   20.177   4.1667   54.506   4.7597   44.446   4.6874 10.05961 6.680294 
1 1 1    5   22   34 o   50.405   3.3856   25.030   3.2982   30.283   5.5988   22.238   4.0816   54.180   5.1669   46.631   4.3765 7.548580 6.771283 
1 1 1    5   22   35 o   34.921   4.2595   13.039   2.7950   12.621   4.5529   13.292   3.5408   33.944   6.9461   35.897   4.9319 -1.952526 8.518915 
1 1 1    5   22   36 o   21.619   5.8417   3.3534   2.3596   5.7703   7.5101   3.0886   2.4855   25.637   10.059   17.600   5.9436 8.037313 11.68339 
1 1 1    5   22   37 o   49.171   3.5465   24.758   3.3724   26.927   5.6172   23.535   4.2169   50.602   5.5503   47.740   4.4165 2.862549 7.093088 
1 1 1    5   22   38 o   14.198   4.4402  -0.5848   2.2654   0.2632   4.2012  -0.9324   2.6900   16.334   7.0494   12.062   5.4006 4.271789 8.880403 
1 1 1    5   22   39 f   34.598   5.5453   14.168   3.7620   16.400   5.1380   11.588   5.5234   38.106   7.0037   31.089   8.5993 7.016348 11.09055 
1 1 1    5   22   40 o   20.573   5.5926   3.9570   3.2456   3.8199   4.6099   4.0918   4.5704   20.425   7.9077   20.721   7.9106 -0.2952538 11.18523 
1 1 1    5   22   41 f   32.959   6.7170   12.366   4.2621   18.691   8.2945   10.097   4.9681   37.163   10.624   28.755   8.2225 8.408005 13.43396 
1 1 1    5   22   42 o   15.301   4.7025  -0.5991   2.6603   2.5946   4.3741  -2.4739   3.3513   18.513   7.5240   12.088   5.6428 6.424978 9.404910 
1 1 1    5   22   43 f   12.499   6.1017  -7.5007   5.0196  -7.5007   5.0196  ?   ?    12.499   6.1017  ?   ?       ?      ? 
1 1 1    5   22   44 o   27.352   11.956   0.0000   0.0000  ?   ?    10.558   12.388  ?   ?    27.352   11.956      ?      ? 
1 1 1    5   22   45 o   40.331   8.6840   27.881   7.7487   28.951   9.6385   25.923   13.029   44.229   10.942   36.434   13.488 7.794987 17.36794 
1 1 1    5   22   46 o   36.504   9.6767   32.849   11.305   15.859   17.163   45.870   15.026   27.179   12.719   45.829   14.587 -18.64995 19.35336 
1 1 1    5   22   47 o   27.906   8.6833   10.980   5.3575   10.980   5.3575  ?   ?    27.906   8.6833  ?   ?       ?      ? 
1 1 1    5   22   48 o   30.736   7.7212   16.270   5.3531   14.857   5.8901   22.977   12.832   31.530   8.9330   29.942   12.596 1.588196 15.44236 
1 1 1    5   22   49 o   23.714   6.7056   9.8068   5.1198   11.256   5.6180   2.7047   12.436   26.707   8.9358   20.722   10.001 5.984682 13.41117 
1 1 1    5   23    0 o   17.662   6.4656   4.6095   4.1202   4.6095   4.1202   4.6095   4.1202   17.662   9.1438   17.662   9.1438 -0.000000 0.000000 
1 1 1    5   23    1 o  175.801   2.9428  307.001   10.177  295.217   13.135  324.699   16.096  171.649   3.8260  179.952   4.4724 -8.302155 5.885662 
1 1 1    5   23    2 o   68.745   3.0969   48.080   4.1285   50.532   5.3098   44.331   6.5652   71.019   3.7383   66.472   4.9383 4.546394 6.193715 
1 1 1    5   23    3 o  201.803   3.1427  407.067   12.442  401.919   16.054  414.812   19.690  200.260   4.0082  203.345   4.8416 -3.084671 6.285455 
1 1 1    5   23    4 o   56.883   2.8237   32.371   3.2085   33.533   4.6802   31.341   4.4072   57.843   4.0456   55.924   3.9404 1.919250 5.647420 
1 1 1    5   23    5 o  142.517   2.8454  205.699   7.9319  192.594   12.377  214.832   10.333  138.589   4.4654  146.446   3.5277 -7.857925 5.690745 
1 1 1    5   23    6 o  105.265   2.7016  110.601   5.6142  113.648   8.7181  108.443   7.3383  106.483   4.0936  104.047   3.5264 2.436150 5.403102 
1 1 1    5   23    7 o  143.859   2.8267  209.581   7.9241  197.208   12.517  217.856   10.237  140.240   4.4627  147.478   3.4705 -7.238037 5.653323 
1 1 1    5   23    8 o   86.148   2.8004   74.939   4.7347   71.258   7.3478   77.553   6.1915   84.306   4.3578   87.991   3.5183 -3.684685 5.600792 
1 1 1    5   23    9 o  330.731   4.6131  1100.14   30.514  1105.69   43.151  1094.58   43.156  331.571   6.5070  329.892   6.5409 1.679230 9.226295 
1 1 1    5   23   10 f   62.810   2.9174   38.862   3.6194   43.809   5.6873   35.495   4.6922   66.105   4.3017   59.514   3.9420 6.590923 5.834760 
1 1 1    5   23   11 o   60.971   2.7790   37.392   3.3710   33.024   4.7724   41.741   4.7621   57.397   4.1574   64.546   3.6889 -7.149155 5.558064 
1 1 1    5   23   12 o   45.873   4.2285   21.458   3.7601   22.518   4.8312   19.830   5.9883   47.363   5.1002   44.384   6.7460 2.979500 8.457010 
1 1 1    5   23   13 o   78.512   2.8517   62.441   4.4072   57.678   6.7100   66.054   5.8447   75.832   4.4243   81.192   3.5993 -5.360382 5.703430 
1 1 1    5   23   14 o  292.267   3.4022  857.385   19.886  861.634   28.069  853.104   28.179  292.999   4.7900  291.535   4.8328 1.463562 6.804389 
1 1 1    5   23   15 o   50.219   3.1102   25.358   3.1085   22.339   4.3725   28.444   4.4201   47.180   4.6339   53.257   4.1498 -6.077019 6.220423 
1 1 1    5   23   16 f  168.770   2.4512  283.804   8.2222  299.380   12.467  271.812   10.938  172.831   3.6067  164.710   3.3205 8.121201 4.902414 
1 1 1    5   23   17 o  171.399   2.4675  295.179   8.3856  288.387   12.642  300.516   11.206  169.608   3.7267  173.191   3.2351 -3.582977 4.935027 
1 1 1    5   23   18 o  201.303   2.6511  405.946   10.583  409.118   16.077  403.520   14.058  201.962   3.9802  200.644   3.5032 1.318420 5.302280 
1 1 1    5   23   19 o  253.626   3.1669  646.295   16.057  670.833   22.750  621.942   22.665  258.443   4.4014  248.809   4.5547 9.634064 6.333841 
1 1 1    5   23   20 o  127.881   2.7394  164.870   6.8734  167.955   8.9419  160.414   10.746  129.400   3.4551  126.363   4.2520 3.037529 5.478784 
1 1 1    5   23   21 o  100.513   2.6295  102.223   5.1746  105.709   6.7325   97.193   8.0887  102.665   3.2789   98.362   4.1117 4.303818 5.259027 
1 1 1    5   23   22 o   40.176   3.2218   16.961   2.4620   19.372   3.1852   13.382   3.8806   43.927   3.6255   36.426   5.3267 7.501122 6.443507 
1 1 1    5   23   23 o  103.617   3.3750  108.318   6.6121  108.459   8.1270  108.044   11.372  103.855   3.9126  103.378   5.5003 0.4770889 6.749948 
1 1 1    5   23   24 o   15.753   4.3221   1.5954   1.7792   1.5232   2.0861   1.7880   3.4078   14.290   5.3755   17.216   6.7694 -2.925744 8.644112 
1 1 1    5   23   25 f   92.528   3.3918   88.677   5.8756   93.102   7.2513   80.219   10.026   96.164   3.7703   88.892   5.6393 7.271126 6.783602 
1 1 1    5   23   26 f   53.634   3.4085   28.684   3.4785   27.710   4.2700   30.604   5.9977   52.400   4.0744   54.869   5.4655 -2.468685 6.817077 
1 1 1    5   23   27 o   89.248   3.2247   82.121   5.0530   83.816   5.9129   77.534   9.7296   91.261   3.2395   87.235   5.5766 4.026161 6.449310 
1 1 1    5   23   28 o   75.499   3.1011   57.438   4.1997   57.013   4.9405   58.544   7.9740   75.221   3.2840   75.777   5.2615 -0.5562515 6.202255 
1 1 1    5   23   29 o   39.024   3.0470   15.754   2.3071   17.028   3.0013   13.915   3.6071   41.065   3.6543   36.982   4.8767 4.082611 6.093968 
1 1 1    5   23   30 o   25.868   4.7475   6.9211   2.3839   8.2227   4.0883   6.2505   2.9344   27.571   7.2985   24.166   6.0735 3.404848 9.495063 
1 1 1    5   23   31 o   90.963   3.4887   83.458   6.1961   79.844   7.8739   89.337   10.041   88.589   4.4441   93.338   5.3790 -4.748711 6.977341 
1 1 1    5   23   32 o   87.849   3.0133   78.651   5.2462   77.467   7.9366   79.571   6.9915   87.154   4.5532   88.544   3.9481 -1.389816 6.026512 
1 1 1    5   23   33 f  109.124   2.9598  120.186   6.4241  134.993   9.7163  108.686   8.5627  115.012   4.2240  103.236   4.1471 11.77591 5.919541 
1 1 1    5   23   34 o   53.704   3.3795   28.940   3.5502   33.167   5.7844   26.386   4.4968   56.667   5.1039   50.742   4.4310 5.924377 6.758989 
1 1 1    5   23   35 o   14.817   4.4795   0.4145   2.2119  -0.4979   4.0754   0.7955   2.6335   15.565   6.8302   14.068   5.7976 1.496563 8.959061 
1 1 1    5   23   36 o   48.225   3.5810   23.763   3.3441   26.037   5.5601   22.474   4.1859   49.793   5.5832   46.658   4.4857 3.135345 7.162005 
1 1 1    5   23   37 o   18.432   5.1639   2.8613   2.4436  -6.5634   7.8618   3.8692   2.5709   17.780   8.3848   19.083   6.0298 -1.302929 10.32779 
1 1 1    5   23   38 o   43.295   4.5670   20.210   3.8943   19.489   5.0536   21.264   6.1104   42.623   5.9283   43.968   6.9487 -1.345272 9.133989 
1 1 1    5   23   39 o   15.789   4.8412  -0.0430   2.8491  -1.4433   3.8603   1.6325   4.2225   14.047   6.3706   17.530   7.2914 -3.482683 9.682401 
1 1 1    5   23   40 o   38.247   6.1636   14.440   3.9946   26.221   8.7487   11.337   4.4899   45.382   9.9125   31.111   7.3283 14.27137 12.32724 
1 1 1    5   23   41 o   39.852   5.7891   16.508   3.2304   23.010   8.8682   15.514   3.4687   41.351   10.659   38.353   4.5221 2.998089 11.57813 
1 1 1    5   23   42 o   33.536   8.1579   14.307   5.8176   11.446   6.6294   23.891   12.133   29.287   9.7068   37.786   13.114 -8.499634 16.31574 
1 1 1    5   23   43 o   33.339   12.952   0.0000   0.0000  ?   ?    19.851   12.390  ?   ?    33.339   12.952      ?      ? 
1 1 1    5   23   44 o   20.923   6.7773   0.6524   6.4344   3.6588   7.7543  -5.9941   11.530   21.728   9.4789   20.117   9.6892 1.611006 13.55466 
1 1 1    5   23   45 f   22.412   7.5959   0.0121   9.3608   3.1366   15.325  -1.8475   11.823   23.858   11.412   20.966   10.028 2.892025 15.19184 
1 1 1    5   23   46 o   20.630   8.2932   4.9378   5.2359   4.9378   5.2359  ?   ?    20.630   8.2932  ?   ?       ?      ? 
1 1 1    5   23   47 o   21.867   6.4641   6.7851   4.7071   8.1302   5.0836  -1.3022   12.465   23.621   8.4596   20.114   9.7763 3.506701 12.92824 
1 1 1    5   23   48 o   19.739   6.1511   4.1255   4.3243   5.3387   4.6122  -4.6907   12.433   20.279   7.8976   19.200   9.4324 1.079042 12.30218 
1 1 1    5   24    0 o   25.447   6.9092   8.8568   4.6807   8.8568   4.6807   8.8568   4.6807   25.447   9.7711   25.447   9.7711 -0.000000 0.000000 
1 1 1    5   24    1 o  274.413   4.0800  756.426   22.392  760.161   31.693  752.704   31.640  275.091   5.7605  273.734   5.7794 1.356689 8.159957 
1 1 1    5   24    2 o   54.263   3.7529   29.492   4.0551   25.847   5.5983   33.516   5.8819   50.735   5.5172   57.792   5.0889 -7.056435 7.505733 
1 1 1    5   24    3 o   44.988   3.1961   20.283   2.8740   20.621   4.1477   19.972   3.9861   45.346   4.5734   44.629   4.4658 0.7166519 6.392151 
1 1 1    5   24    4 o  113.822   2.4819  129.771   5.6498  128.585   7.9829  130.961   7.9971  113.300   3.5229  114.344   3.4970 -1.043594 4.963820 
1 1 1    5   24    5 f  315.105   3.6402  996.471   22.940  985.633   32.399  1007.37   32.486  313.382   5.1692  316.828   5.1268 -3.445984 7.280405 
1 1 1    5   24    6 o  235.745   3.0652  557.195   14.451  548.103   20.416  566.323   20.457  233.814   4.3660  237.677   4.3035 -3.863113 6.130387 
1 1 1    5   24    7 o  130.330   2.5269  170.190   6.5803  160.600   9.2564  179.988   9.3562  126.612   3.6554  134.048   3.4899 -7.435623 5.053855 
1 1 1    5   24    8 o  130.976   2.5224  171.881   6.6065  169.010   9.3674  174.722   9.3188  129.885   3.6060  132.067   3.5280 -2.181808 5.044851 
1 1 1    5   24    9 o   94.886   2.5248   90.224   4.7896   93.139   6.7740   87.309   6.7729   96.422   3.5127   93.350   3.6277 3.072083 5.049678 
1 1 1    5   24   10 o   38.512   3.5048   14.877   2.6981   15.172   3.8946   14.605   3.7413   38.878   5.0088   38.147   4.9038 0.7308235 7.009654 
1 1 1    5   24   11 o  179.972   3.8831  321.540   11.924  318.030   13.638  332.934   24.571  178.130   3.8281  181.815   6.7571 -3.685822 7.766129 
1 1 1    5   24   12 o  151.690   2.8808  233.285   8.5246  218.300   13.403  243.466   11.047  147.505   4.5431  155.876   3.5435 -8.371552 5.761650 
1 1 1    5   24   13 o  140.273   2.5363  197.206   7.1140  202.434   10.076  192.010   10.045  142.131   3.5448  138.416   3.6286 3.714859 5.072649 
1 1 1    5   24   14 o  127.737   2.5097  163.570   6.4095  165.803   8.9903  161.261   9.1402  128.628   3.4947  126.846   3.6029 1.782501 5.019326 
1 1 1    5   24   15 o  348.538   3.9126  1221.44   27.273  1219.41   38.508  1223.49   38.633  348.248   5.5289  348.827   5.5375 -0.5785522 7.825123 
1 1 1    5   24   16 o  216.860   2.9475  471.763   12.783  465.558   17.992  478.090   18.166  215.419   4.1761  218.301   4.1607 -2.882614 5.895012 
1 1 1    5   24   17 o   90.478   2.3722   82.285   4.2536   80.278   6.4224   83.852   5.6771   89.477   3.5889   91.478   3.1030 -2.001305 4.744312 
1 1 1    5   24   18 o  195.995   2.6011  386.415   10.102  377.746   15.272  393.159   13.469  193.988   3.9362  198.001   3.4013 -4.012924 5.202178 
1 1 1    5   24   19 o   80.158   2.6674   65.029   4.1891   67.376   5.4610   61.673   6.5298   81.964   3.3314   78.353   4.1669 3.610252 5.334887 
1 1 1    5   24   20 o   55.564   2.9397   30.740   3.1971   29.704   4.0876   32.372   5.1312   54.394   3.7573   56.734   4.5222 -2.339806 5.879405 
1 1 1    5   24   21 o  116.478   2.4453  136.301   5.6916  141.562   8.0057  130.925   8.0934  118.763   3.3705  114.192   3.5438 4.571083 4.890626 
1 1 1    5   24   22 o  104.671   2.8699  110.466   5.9899  113.650   8.2335  106.886   8.7303  106.306   3.8726  103.037   4.2365 3.269272 5.739752 
1 1 1    5   24   23 o  143.466   2.7470  204.653   7.7903  222.857   12.160  191.979   10.146  148.765   4.0869  138.167   3.6717 10.59737 5.493983 
1 1 1    5   24   24 o   34.867   4.1532   13.305   2.6783   15.998   3.5063   9.5328   4.1500   39.807   4.4041   29.928   7.0427 9.878733 8.306380 
1 1 1    5   24   25 f   56.156   2.9049   31.584   3.1962   30.633   4.0980   33.060   5.1067   55.133   3.7165   57.178   4.4656 -2.045235 5.809821 
1 1 1    5   24   26 o   59.719   2.5749   35.934   3.0743   34.654   4.2965   37.276   4.4008   58.627   3.6643   60.810   3.6184 -2.183323 5.149759 
1 1 1    5   24   27 o  107.339   2.6393  116.156   5.5394  115.406   7.1127  117.312   8.8312  107.008   3.3234  107.669   4.1011 -0.6609879 5.278640 
1 1 1    5   24   28 o   78.060   2.6269   61.448   4.0135   61.058   5.1631   62.044   6.3799   77.827   3.3170   78.294   4.0743 -0.4670792 5.253852 
1 1 1    5   24   29 o   59.094   3.2356   34.989   3.7903   39.732   5.8549   31.567   4.9731   62.464   4.6866   55.723   4.4623 6.740280 6.471217 
1 1 1    5   24   30 o   41.476   2.9985   16.863   2.4432   14.006   3.1292   21.325   3.9104   37.137   4.2131   45.815   4.2677 -8.677666 5.996931 
1 1 1    5   24   31 o   43.485   3.0200   18.516   2.5520   16.403   3.1851   22.305   4.2648   40.202   3.9614   46.768   4.5596 -6.565704 6.040097 
1 1 1    5   24   32 o   82.142   2.3793   68.348   3.9070   70.871   5.5348   65.842   5.5160   83.670   3.3075   80.613   3.4213 3.057060 4.758634 
1 1 1    5   24   33 o   20.592   4.0246   4.5073   1.7144   3.9059   2.3346   5.2111   2.5257   19.207   5.6838   21.977   5.6994 -2.769756 8.049199 
1 1 1    5   24   34 o   13.884   4.3372  -0.4212   2.2242  -1.8856   4.1252   0.1791   2.6410   14.493   6.5776   13.275   5.6550 1.217480 8.674313 
1 1 1    5   24   35 o   60.713   3.3228   37.857   3.9398   39.340   6.3366   36.922   5.0302   61.473   5.1540   59.954   4.1951 1.518814 6.645499 
1 1 1    5   24   36 o   49.535   3.3715   25.826   3.1813   24.257   5.2813   26.720   3.9856   48.035   5.4974   51.036   3.9047 -3.000954 6.743012 
1 1 1    5   24   37 o   28.146   5.4075   9.2268   3.1406   10.154   4.2583   8.1207   4.6505   29.806   7.2113   26.487   8.0598 3.318983 10.81492 
1 1 1    5   24   38 o   31.863   5.1670   11.713   3.2207   11.333   4.4296   12.140   4.6911   31.356   7.2097   32.371   7.4034 -1.014864 10.33394 
1 1 1    5   24   39 o   38.740   6.3133   16.785   4.1764   21.718   8.8355   15.366   4.7393   40.599   10.721   36.882   6.6696 3.717548 12.62653 
1 1 1    5   24   40 o   34.405   4.5521   0.0000   0.0000  ?   ?    12.491   3.1323  ?   ?    34.405   4.5521      ?      ? 
1 1 1    5   24   41 o   34.657   5.5647   14.197   3.5766   15.655   6.3333   13.514   4.3338   35.027   8.9949   34.287   6.5541 0.7394142 11.12949 
1 1 1    5   24   42 o   25.206   6.3225   4.1007   3.2685   17.046   8.1432   1.6147   3.5686   34.240   10.716   16.172   6.7134 18.06784 12.64494 
1 1 1    5   24   43 o   26.831   7.7163   6.3080   3.4402   20.534   15.691   5.5897   3.5260   32.004   13.713   21.658   7.0792 10.34640 15.43261 
1 1 1    5   24   44 o   32.917   9.7803   24.466   10.970   23.587   16.598   25.148   14.618   31.942   13.901   33.891   13.761 -1.949600 19.56057 
1 1 1    5   24   45 o   19.738   8.3407   3.8821   5.6675   3.8821   5.6675  ?   ?    19.738   8.3407  ?   ?       ?      ? 
1 1 1    5   24   46 o   25.411   6.6511   10.533   5.6851   15.145   6.3848  -7.1178   12.490   31.713   9.4028   19.110   9.4094 12.60255 13.30221 
1 1 1    5   24   47 o   23.592   6.8459   9.1387   5.5710   11.201   6.0650  -1.9950   14.092   26.638   9.2694   20.546   10.077 6.092613 13.69190 
1 1 1    5   24   48 o   17.289   6.0709  -6.0560   4.4760  -9.0489   4.8397   11.640   11.768   11.044   5.4999   23.535   10.825 -12.49085 12.14187 
1 1 1    5   25    0 o   66.866   2.7206   45.199   5.1097   45.199   5.1097   45.199   5.1097   66.866   3.8474   66.866   3.8474 -0.000000 0.000000 
1 1 1    5   25    1 f  242.201   3.0958  588.186   14.996  593.706   21.228  582.689   21.186  243.338   4.3618  241.064   4.3943 2.273148 6.191543 
1 1 1    5   25    2 o  208.340   3.5262  435.592   14.692  433.568   20.862  437.585   20.695  207.856   5.0183  208.826   4.9552 -0.9699554 7.052462 
1 1 1    5   25    3 o  174.415   2.9910  304.260   10.228  308.577   16.200  301.398   13.189  175.399   4.6180  173.431   3.8024 1.968079 5.982043 
1 1 1    5   25    4 o   73.710   2.9050   53.679   4.2077   58.546   6.7133   50.530   5.4001   76.409   4.3930   71.011   3.8023 5.398666 5.809987 
1 1 1    5   25    5 o  219.633   3.2883  483.559   14.156  485.703   22.388  482.131   18.272  219.969   5.0890  219.296   4.1660 0.6734161 6.576698 
1 1 1    5   25    6 o  149.268   2.5819  223.254   7.7078  224.675   10.918  221.842   10.883  149.742   3.6457  148.794   3.6570 0.9480743 5.163785 
1 1 1    5   25    7 o  212.919   2.9011  454.522   12.354  457.575   17.488  451.481   17.455  213.634   4.0929  212.204   4.1127 1.430023 5.802232 
1 1 1    5   25    8 o   61.554   2.8731   38.051   3.5263   37.073   5.1534   38.912   4.8358   60.802   4.2379   62.305   3.8807 -1.503613 5.746233 
1 1 1    5   25    9 o   94.463   2.5672   89.366   4.8486   91.771   6.9618   87.101   6.7567   95.696   3.6375   93.230   3.6237 2.465775 5.134411 
1 1 1    5   25   10 o   66.933   3.2765   43.896   4.2304   41.183   5.2530   48.902   7.1359   64.085   4.0985   69.780   5.1131 -5.694748 6.552979 
1 1 1    5   25   11 o  103.114   3.1003  106.311   6.3820   98.490   8.7548  115.179   9.3230   99.078   4.4181  107.149   4.3505 -8.071320 6.200531 
1 1 1    5   25   12 o  351.464   3.9399  1242.09   27.689  1212.80   39.097  1271.56   39.220  347.288   5.6290  355.640   5.5141 -8.352875 7.879741 
1 1 1    5   25   13 o   99.748   2.5240   99.753   5.0218  109.470   7.1768   90.431   7.0294  104.517   3.4333   94.978   3.7005 9.538994 5.047931 
1 1 1    5   25   14 o  194.479   3.8134  377.052   13.104  373.444   15.262  387.175   25.563  192.966   3.9547  195.992   6.5215 -3.026245 7.626889 
1 1 1    5   25   15 o  228.286   3.0194  523.041   13.785  514.462   19.376  531.834   19.615  226.388   4.2793  230.183   4.2608 -3.794250 6.038822 
1 1 1    5   25   16 o  129.234   2.5100  167.463   6.4865  164.003   9.0774  171.074   9.2722  127.871   3.5494  130.598   3.5499 -2.727402 5.019988 
1 1 1    5   25   17 o   39.088   3.4080   15.823   2.5856   18.779   3.5063   12.299   3.8282   43.243   4.0542   34.934   5.4792 8.308960 6.816046 
1 1 1    5   25   18 o  179.869   2.7064  324.855   9.7312  311.818   13.713  338.080   13.812  176.221   3.8908  183.517   3.7631 -7.295181 5.412866 
1 1 1    5   25   19 o   55.254   3.0800   30.513   3.3917   28.478   4.5686   33.012   5.0625   53.219   4.2923   57.289   4.4184 -4.070938 6.160009 
1 1 1    5   25   20 o   59.579   2.8009   35.146   3.3081   42.352   5.0160   29.600   4.4008   64.909   3.8639   54.250   4.0560 10.65924 5.601879 
1 1 1    5   25   21 f   57.553   2.8134   32.949   3.2195   37.928   4.8506   29.028   4.3043   61.398   3.9501   53.708   4.0072 7.689720 5.626806 
1 1 1    5   25   22 o   95.605   2.6044   91.791   4.9441   93.255   7.4786   90.654   6.5895   96.249   3.8850   94.961   3.4696 1.288269 5.208792 
1 1 1    5   25   23 o  105.023   2.3621  111.069   4.9550  116.478   6.9646  105.524   7.0511  107.634   3.2353  102.411   3.4426 5.222557 4.724244 
1 1 1    5   25   24 o   30.473   3.6837   9.6145   2.1818   8.4449   3.0901   10.777   3.0811   28.325   5.6548   32.621   4.7226 -4.295527 7.367494 
1 1 1    5   25   25 o   62.965   2.7945   39.883   3.4785   39.063   4.5636   41.021   5.3738   62.237   3.6662   63.692   4.2186 -1.454468 5.589056 
1 1 1    5   25   26 o   83.744   2.6799   71.034   4.4106   71.856   5.7484   69.858   6.8775   84.417   3.4048   83.071   4.1395 1.345665 5.359864 
1 1 1    5   25   27 o   64.517   2.4583   42.043   3.1685   43.704   4.4420   40.322   4.5208   65.833   3.3737   63.202   3.5765 2.631046 4.916620 
1 1 1    5   25   28 o   47.825   3.5109   23.376   3.1083   23.260   5.5540   23.429   3.7507   47.552   5.8399   48.098   3.8990 -0.5451813 7.021859 
1 1 1    5   25   29 o   47.018   2.7059   22.393   2.5444   22.512   3.5831   22.271   3.6136   47.149   3.7998   46.887   3.8536 0.2619743 5.411886 
1 1 1    5   25   30 o   30.249   3.5896   8.9725   2.0653   6.6632   2.6069   12.866   3.3848   25.011   5.3662   35.487   4.7691 -10.47585 7.179143 
1 1 1    5   25   31 o   41.735   3.1623   17.987   2.4958   18.388   3.0878   17.232   4.2387   42.569   3.6268   40.902   5.1815 1.667023 6.324696 
1 1 1    5   25   32 o   29.788   3.6487   8.8492   2.0093   7.9630   2.4310   10.760   3.5698   27.892   4.3579   31.685   5.8534 -3.793093 7.297456 
1 1 1    5   25   33 o   93.610   3.1008   87.460   5.2533   84.160   6.1766   96.091   9.9887   91.004   3.3936   96.216   5.1907 -5.212975 6.201617 
1 1 1    5   25   34 o   96.578   2.5395   93.107   4.8275   84.654   6.1980  106.144   7.6972   91.218   3.3974  101.938   3.7754 -10.71970 5.078966 
1 1 1    5   25   35 o   53.449   3.8463   30.007   4.0944   33.534   5.8611   26.646   5.7220   56.639   5.1741   50.259   5.6925 6.379662 7.692616 
1 1 1    5   25   36 o   62.477   4.1279   42.438   4.8463   44.355   6.0170   38.897   8.1766   65.259   4.6101   59.694   6.8488 5.565472 8.255857 
1 1 1    5   25   37 o   24.275   5.4884   6.5513   3.2318   3.1428   4.6638   9.7000   4.4825   19.754   7.8709   28.797   7.6510 -9.043137 10.97673 
1 1 1    5   25   38 o   83.787   3.3484   67.804   4.9216   87.124   10.138   61.846   5.6295   90.104   5.6256   77.470   3.6334 12.63401 6.696900 
1 1 1    5   25   39 o   19.872   7.1300   0.0000   0.0000  ?   ?    4.1683   3.6127  ?   ?    19.872   7.1300      ?      ? 
1 1 1    5   25   40 o   29.262   5.2666   10.312   3.0591   9.7084   4.8629   10.708   3.9353   28.108   8.1669   30.417   6.6520 -2.308811 10.53321 
1 1 1    5   25   41 o   26.771   7.5211   7.5136   3.8159   12.245   15.975   7.2273   3.9296   29.114   13.094   24.429   7.4039 4.685297 15.04223 
1 1 1    5   25   42 o   27.645   6.7491   8.6006   2.8745   11.969   13.040   8.4285   2.9470   28.106   12.276   27.183   5.6120 0.9227009 13.49821 
1 1 1    5   25   43 o   38.001   7.8331   23.095   5.9909   22.124   16.401   23.244   6.4356   31.946   13.860   44.057   7.3037 -12.11141 15.66623 
1 1 1    5   25   44 o   20.269   8.4265   4.3713   5.6353   4.3713   5.6353  ?   ?    20.269   8.4265  ?   ?       ?      ? 
1 1 1    5   25   45 o   27.805   7.8835   10.325   5.5300   7.2972   6.1766   22.555   12.415   23.205   9.1170   32.406   12.864 -9.200487 15.76696 
1 1 1    5   25   46 o   19.355   6.3498   2.3891   5.1003   2.7758   5.6425   0.6622   11.924   18.301   8.0338   20.409   9.8356 -2.108278 12.69964 
1 1 1    5   25   47 o   17.828   5.9805   0.3615   4.8270   1.3147   5.2565  -4.7657   12.191   16.793   7.5332   18.863   9.2905 -2.070463 11.96093 
1 1 1    5   26    0 o   57.445   3.0134   33.588   4.8424   33.588   4.8424   33.588   4.8424   57.445   4.2615   57.445   4.2615 -0.000000 0.000000 
1 1 1    5   26    1 o  171.047   2.6861  293.206   9.1825  308.400   13.083  278.453   12.891  175.421   3.7290  166.673   3.8672 8.748047 5.372248 
1 1 1    5   26    2 o   28.995   4.8936   8.8606   2.8282   6.8301   4.0325   10.826   3.9675   25.742   7.4233   32.249   6.3784 -6.506962 9.787171 
1 1 1    5   26    3 o  124.523   2.8720  155.777   7.0156  157.078   9.0970  153.866   11.020  125.199   3.6330  123.848   4.4492 1.351700 5.744040 
1 1 1    5   26    4 o   59.051   2.9951   34.983   3.5347   36.577   5.0079   33.400   4.9899   60.396   4.1459   57.706   4.3235 2.689892 5.990107 
1 1 1    5   26    5 o  147.944   2.9243  220.824   8.4457  213.106   13.372  225.945   10.893  145.733   4.5879  150.155   3.6274 -4.421890 5.848691 
1 1 1    5   26    6 o  116.017   2.7810  133.551   6.3585  142.835   10.012  127.276   8.2315  119.341   4.1949  112.693   3.6522 6.648148 5.561963 
1 1 1    5   26    7 o  203.273   3.2085  412.532   12.793  425.172   20.309  404.216   16.472  205.778   4.9346  200.768   4.1022 5.009308 6.417091 
1 1 1    5   26    8 o   40.011   4.4695   14.935   3.3884   19.949   6.1028   12.701   4.0740   44.485   6.8595   35.538   5.7319 8.946526 8.939092 
1 1 1    5   26    9 o  201.885   2.8671  408.768   11.576  415.033   16.383  402.522   16.358  203.434   4.0266  200.336   4.0827 3.097839 5.734270 
1 1 1    5   26   10 o  130.769   3.1913  171.503   8.3318  169.574   11.421  173.697   12.182  129.996   4.3927  131.542   4.6305 -1.545578 6.382547 
1 1 1    5   26   11 o  298.521   3.9115  891.218   22.951  922.279   36.226  870.391   29.664  302.701   5.9839  294.341   5.0391 8.359802 7.822977 
1 1 1    5   26   12 o   41.579   3.9942   18.163   3.1205   22.414   4.2937   13.406   4.5429   47.249   4.5437   35.908   6.5703 11.34157 7.988391 
1 1 1    5   26   13 o  165.904   2.6758  276.094   8.8768  269.322   12.521  282.937   12.586  163.853   3.8209  167.954   3.7469 -4.100754 5.351521 
1 1 1    5   26   14 o   63.675   2.9209   40.100   3.6916   35.063   4.8881   46.785   5.6320   59.092   4.1361   68.259   4.1255 -9.167271 5.841787 
1 1 1    5   26   15 o  191.983   2.7686  369.970   10.627  356.759   14.923  383.560   15.136  188.498   3.9585  195.467   3.8719 -6.969116 5.537251 
1 1 1    5   26   16 o   85.791   4.0115   75.663   6.3513   70.451   11.228   78.115   7.7019   83.427   6.7294   88.156   4.3684 -4.729111 8.022949 
1 1 1    5   26   17 o   26.605   4.5411   6.9098   2.7331   1.9124   3.7653   12.474   3.9733   18.053   7.1102   35.156   5.6508 -17.10381 9.082199 
1 1 1    5   26   18 o  137.177   2.7620  189.951   7.4542  184.375   11.544  193.939   9.7626  135.376   4.2635  138.977   3.5123 -3.600983 5.523918 
1 1 1    5   26   19 o   79.793   2.7618   64.303   4.3436   62.400   6.6845   65.694   5.7145   78.725   4.2455   80.860   3.5335 -2.135674 5.523583 
1 1 1    5   26   20 o   82.812   2.4224   68.949   4.0096   70.343   5.6104   67.493   5.7325   83.677   3.3524   81.947   3.4977 1.729446 4.844859 
1 1 1    5   26   21 o   30.084   3.6965   9.4252   2.1497   10.739   2.9814   8.0030   3.1025   32.608   4.5715   27.559   5.8102 5.048880 7.393084 
1 1 1    5   26   22 o   28.574   3.6097   8.3391   1.9965   7.9339   2.6136   8.9070   3.0938   28.002   4.6668   29.147   5.5081 -1.144875 7.219332 
1 1 1    5   26   23 o  135.423   2.4627  184.723   6.6694  187.618   9.4180  181.810   9.4459  136.496   3.4499  134.349   3.5154 2.147110 4.925477 
1 1 1    5   26   24 o   48.380   2.8346   23.883   2.6995   28.765   3.8241   19.032   3.8113   53.409   3.5801   43.351   4.3959 10.05728 5.669255 
1 1 1    5   26   25 o   55.732   2.7118   31.389   3.0141   31.430   4.4326   31.353   4.1108   55.744   3.9758   55.720   3.6888 0.2483368E-01 5.423510 
1 1 1    5   26   26 o   61.824   2.6107   38.679   3.2225   40.617   4.5130   36.663   4.6031   63.429   3.5575   60.218   3.8220 3.210327 5.221431 
1 1 1    5   26   27 o   57.612   2.8368   34.080   3.1814   35.774   4.1180   31.573   5.0103   59.510   3.4600   55.714   4.4965 3.796017 5.673577 
1 1 1    5   26   28 o   58.810   3.3455   35.571   3.8958   32.478   5.7642   38.172   5.2858   56.340   5.1155   61.280   4.3128 -4.940376 6.690939 
1 1 1    5   26   29 o   75.534   2.6959   57.333   4.0114   55.008   5.1947   60.766   6.3136   73.730   3.5228   77.338   4.0818 -3.607277 5.391778 
1 1 1    5   26   30 o  103.844   2.6886  109.239   5.4828  107.732   7.0904  111.481   8.6470  103.108   3.4383  104.580   4.1342 -1.472412 5.377111 
1 1 1    5   26   31 o   11.765   3.4451  -0.4740   1.3782  -1.8125   1.7296   1.8538   2.2809   8.4537   3.9708   15.077   5.6308 -6.623264 6.890138 
1 1 1    5   26   32 o   41.891   3.0844   18.334   2.5077   19.573   3.2521   16.516   3.9386   43.819   3.7109   39.963   4.9278 3.855259 6.168777 
1 1 1    5   26   33 o   17.878   5.1307  -0.0056   1.6726  -0.5722   1.7389   7.0045   6.1166   9.8651   4.3821   25.890   9.2787 -16.02501 10.26140 
1 1 1    5   26   34 o   61.319   4.5769   37.947   4.1595   36.825   4.5341   43.906   10.450   59.963   3.7808   62.676   8.3365 -2.713711 9.153800 
1 1 1    5   26   35 o   26.339   6.3704   6.5020   2.6135   6.3169   2.7141   8.8608   9.6871   23.941   5.7351   28.737   11.377 -4.796043 12.74086 
1 1 1    5   26   36 o   16.972   7.1587   1.1432   4.1624   1.1432   4.1624  ?   ?    16.972   7.1587  ?   ?       ?      ? 
1 1 1    5   26   37 o   28.040   7.1591   8.8553   4.9431   6.9807   6.0790   12.514   8.4923   25.002   9.2213   31.078   10.954 -6.075167 14.31822 
1 1 1    5   26   38 o   10.376   4.8141   0.0000   0.0000  ?   ?   -1.7583   2.3923  ?   ?    10.376   4.8141      ?      ? 
1 1 1    5   26   39 o   13.856   4.2300  -1.0775   2.5030  -8.5976   4.5025   2.2860   3.0112   11.258   5.5479   16.454   6.3868 -5.196130 8.459935 
1 1 1    5   26   40 o   19.368   6.2984   2.1033   2.6076  -9.2533   16.197   2.4055   2.6421   22.675   11.050   16.062   6.0481 6.613049 12.59683 
1 1 1    5   26   41 o   19.747   6.5597   1.7323   2.3530   2.3729   15.831   1.7178   2.3794   25.010   11.833   14.484   5.6660 10.52556 13.11945 
1 1 1    5   26   42 f   27.037   7.7394   5.9017   3.1144   23.135   15.793   5.2045   3.1767   33.084   13.949   20.990   6.7099 12.09402 15.47886 
1 1 1    5   26   43 o   21.755   6.0571   5.7443   3.9555   7.1922   5.2304   3.8099   6.0455   23.338   8.5587   20.172   8.5733 3.165474 12.11417 
1 1 1    5   26   44 o   33.167   8.1866   17.548   5.8929   15.498   6.5899   25.733   13.166   32.446   9.5329   33.888   13.312 -1.442516 16.37324 
1 1 1    5   26   45 o   31.337   7.9182   18.253   5.9763   17.059   6.7726   22.456   12.703   32.836   9.6694   29.838   12.542 2.998249 15.83649 
1 1 1    5   26   46 o   21.906   7.0712   4.9901   5.0747   3.8398   5.4316   12.891   14.235   19.063   8.1149   24.750   11.583 -5.686527 14.14238 
1 1 1    5   27    0 o  169.466   2.6869  287.977   12.864  287.977   12.864  287.977   12.864  169.466   3.7998  169.466   3.7998 -0.000000 0.000000 
1 1 1    5   27    1 o  241.678   3.1147  586.035   15.055  586.142   21.298  585.928   21.284  241.699   4.4059  241.656   4.4037 0.4362488E-01 6.229334 
1 1 1    5   27    2 o   51.543   3.1913   26.718   3.2776   27.408   4.4821   25.924   4.8053   52.269   4.2875   50.817   4.7280 1.451897 6.382523 
1 1 1    5   27    3 o   68.979   3.1941   48.421   4.2854   50.954   5.5408   44.649   6.7607   71.288   3.8862   66.670   5.0703 4.617851 6.388271 
1 1 1    5   27    4 o   39.496   4.6402   16.031   3.5618   16.869   4.8747   15.072   5.2171   40.945   5.9528   38.048   7.1196 2.896610 9.280375 
1 1 1    5   27    5 o  123.303   2.5545  152.336   6.2983  155.023   9.0186  149.778   8.7998  124.363   3.6259  122.243   3.5993 2.120079 5.109032 
1 1 1    5   27    6 o   41.093   3.7671   16.960   3.0943   17.772   4.4369   16.191   4.3177   42.053   5.2754   40.134   5.3790 1.918358 7.534161 
1 1 1    5   27    7 o  151.728   2.9189  230.321   8.6958  234.077   13.718  227.798   11.243  152.716   4.4914  150.740   3.7293 1.976746 5.837857 
1 1 1    5   27    8 o   58.980   3.4670   35.520   3.9682   32.335   6.2721   37.646   5.1241   56.703   5.5307   61.257   4.1825 -4.554131 6.934068 
1 1 1    5   27    9 o   30.087   6.0349   8.8178   3.9300   13.537   6.0077   5.2878   5.1959   35.833   8.5003   24.342   8.5690 11.49142 12.06988 
1 1 1    5   27   10 o  201.980   4.1395  414.984   14.376  402.888   28.807  418.995   16.590  199.623   7.2154  204.337   4.0594 -4.714294 8.278919 
1 1 1    5   27   11 o   29.221   5.4962   8.8747   3.1934   9.2296   5.2455   8.6657   4.0252   29.740   8.4314   28.703   7.0529 1.036318 10.99236 
1 1 1    5   27   12 o   15.572   4.6480  -0.0842   2.5235   1.4332   3.7015  -1.4020   3.4494   17.360   6.9752   13.785   6.1451 3.575292 9.296037 
1 1 1    5   27   13 o   75.669   2.8255   57.607   4.2302   56.737   6.4470   58.265   5.6056   75.142   4.2899   76.197   3.6784 -1.054260 5.650982 
1 1 1    5   27   14 o  110.310   3.0013  122.280   6.6214  121.323   9.3554  123.240   9.3728  109.875   4.2573  110.744   4.2318 -0.8682175 6.002691 
1 1 1    5   27   15 o  148.138   3.1032  220.644   9.1932  217.562   12.900  223.825   13.105  147.087   4.3851  149.188   4.3920 -2.100494 6.206399 
1 1 1    5   27   16 o   75.787   2.8394   57.571   4.2702   59.078   6.4919   56.422   5.6692   76.636   4.2355   74.938   3.7826 1.698006 5.678708 
1 1 1    5   27   17 o  157.195   2.6257  248.407   8.2540  252.118   11.647  244.663   11.699  158.383   3.6769  156.008   3.7495 2.374588 5.251498 
1 1 1    5   27   18 o  167.077   2.6523  280.801   8.8592  271.562   12.523  290.059   12.535  164.310   3.8106  169.845   3.6901 -5.534546 5.304535 
1 1 1    5   27   19 o  120.188   2.4532  145.278   5.8936  151.028   8.3458  139.557   8.3240  122.573   3.4044  117.803   3.5330 4.770393 4.906355 
1 1 1    5   27   20 o   33.871   3.7039   11.579   2.4864   11.236   3.2811   12.043   3.8105   33.311   4.9249   34.430   5.5337 -1.118923 7.407875 
1 1 1    5   27   21 o   93.006   2.6602   87.156   4.8612   86.978   6.3094   87.418   7.6255   92.958   3.3937   93.054   4.0974 -0.9618378E-01 5.320300 
1 1 1    5   27   22 o   91.971   2.4653   85.216   4.5342   86.806   6.4240   83.638   6.4007   92.831   3.4601   91.111   3.5126 1.719948 4.930585 
1 1 1    5   27   23 o   30.026   3.6644   9.3585   2.1398   9.7119   2.9115   8.9434   3.1554   30.926   4.7071   29.125   5.6174 1.801126 7.328846 
1 1 1    5   27   24 o   37.158   3.3400   14.456   2.4004   16.450   3.1740   11.793   3.6688   40.333   3.9348   33.983   5.3980 6.349514 6.679914 
1 1 1    5   27   25 o   61.523   2.7796   37.975   3.4022   41.611   5.1449   35.149   4.5354   64.102   4.0130   58.945   3.8472 5.157475 5.559226 
1 1 1    5   27   26 f   58.227   2.5880   34.297   3.0132   35.105   4.2629   33.490   4.2597   58.920   3.6175   57.534   3.7019 1.386223 5.175935 
1 1 1    5   27   27 f  100.105   2.8032   98.835   5.4268  112.424   9.1237   91.396   6.7509  105.145   4.3386   95.065   3.5507 10.08028 5.606347 
1 1 1    5   27   28 o   15.286   4.8757   0.2363   1.6802   0.3510   1.7377  -1.4118   6.5856   11.286   4.6848   19.286   8.5523 -8.000680 9.751371 
1 1 1    5   27   29 o   46.577   2.7418   22.079   2.5529   21.509   3.6281   22.638   3.5929   45.966   3.9465   47.187   3.8071 -1.220055 5.483521 
1 1 1    5   27   30 o   80.837   3.1962   65.749   4.6604   64.116   5.4827   69.999   8.8472   79.484   3.4489   82.191   5.3821 -2.706581 6.392375 
1 1 1    5   27   31 f   86.986   3.2994   76.828   5.7400   76.828   5.7400  ?   ?    86.986   3.2994  ?   ?       ?      ? 
1 1 1    5   27   32 o   61.886   3.6585   34.495   3.6365   31.305   4.0030   49.557   8.6997   55.413   3.6120   68.358   6.3633 -12.94477 7.316968 
1 1 1    5   27   33 o  106.053   3.8714  115.996   6.4956  114.609   7.2352  121.757   14.747  106.016   3.4123  106.090   6.9503 -0.7463837E-01 7.742778 
1 1 1    5   27   34 o   40.976   6.0855   15.941   3.0391   15.071   3.1863   24.711   10.116   38.196   4.1710   43.757   11.434 -5.560303 12.17106 
1 1 1    5   27   35 f   40.071   3.5806   17.181   2.8233   19.110   3.8333   14.895   4.1738   42.794   4.4789   37.349   5.5876 5.444630 7.161123 
1 1 1    5   27   36 o   70.092   4.0733   50.992   5.7101   50.992   5.7101  ?   ?    70.092   4.0733  ?   ?       ?      ? 
1 1 1    5   27   37 o   50.506   3.8055   26.258   3.7361   36.887   5.9487   19.335   4.8011   58.794   5.0590   42.217   5.6862 16.57644 7.610904 
1 1 1    5   27   38 o   19.711   5.6260   2.2331   2.5292   6.7183   6.7003   1.4878   2.7313   24.525   9.5256   14.898   5.9893 9.627505 11.25208 
1 1 1    5   27   39 o   17.384   5.9914  -1.4909   2.0773   5.7368   10.920  -1.7623   2.1159   25.215   11.118   9.5526   4.4686 15.66247 11.98273 
1 1 1    5   27   40 o   23.782   6.5368   5.6945   2.8331   7.0561   11.976   5.6138   2.9159   25.678   11.448   21.887   6.3127 3.791147 13.07353 
1 1 1    5   27   41 o   24.021   6.9437   3.3771   2.5680   17.484   11.639   2.6552   2.6329   31.694   12.495   16.349   6.0609 15.34551 13.88748 
1 1 1    5   27   42 o   16.132   5.1934  -0.6654   3.6511  -1.1612   4.8232   0.0001   5.5877   15.256   6.9804   17.008   7.6914 -1.752047 10.38672 
1 1 1    5   27   43 o   23.903   6.0052   7.5076   4.0094   2.5406   5.8460   11.919   5.5092   18.797   8.2149   29.009   8.7615 -10.21258 12.01031 
1 1 1    5   27   44 o   37.564   5.8047   21.311   4.4049   26.649   5.5889   12.556   7.1570   47.639   5.8658   27.489   10.018 20.15024 11.60933 
1 1 1    5   27   45 o   18.607   7.7949   3.6386   4.8795   3.6386   4.8795  ?   ?    18.607   7.7949  ?   ?       ?      ? 
1 1 1    5   27   46 o   48.629   6.7586   30.204   6.5733   30.204   6.5733  ?   ?    48.629   6.7586  ?   ?       ?      ? 
1 1 1    5   28    0 o   13.594   5.7387   2.0712   3.8180   2.0712   3.8180   2.0712   3.8180   13.594   8.1158   13.594   8.1158 -0.000000 0.000000 
1 1 1    5   28    1 o   83.680   2.6782   70.192   4.4814   71.255   6.4149   69.178   6.2632   84.298   3.8049   83.063   3.7702 1.235176 5.356462 
1 1 1    5   28    2 o  185.731   2.7874  345.969   10.354  343.323   14.614  348.636   14.671  185.017   3.9494  186.445   3.9344 -1.428375 5.574739 
1 1 1    5   28    3 o  149.212   2.6069  223.173   7.7786  219.732   10.901  226.741   11.103  148.041   3.6818  150.382   3.6915 -2.341507 5.213742 
1 1 1    5   28    4 o   96.259   3.0322   95.082   5.6480  102.787   7.3118   83.683   8.8934  101.254   3.6106   91.265   4.8723 9.988800 6.064329 
1 1 1    5   28    5 o   61.270   3.0104   37.679   3.6885   38.538   5.2356   36.832   5.1972   61.965   4.2246   60.575   4.2899 1.390114 6.020830 
1 1 1    5   28    6 o   91.152   2.5906   83.296   4.7219   85.475   6.7505   81.208   6.6073   92.319   3.6561   89.984   3.6714 2.335289 5.181297 
1 1 1    5   28    7 o  171.971   2.7248  296.782   9.3699  289.752   13.238  303.841   13.264  169.924   3.8952  174.019   3.8112 -4.095154 5.449539 
1 1 1    5   28    8 o  129.524   2.9947  169.989   7.5350  175.122   9.6580  162.004   12.045  132.118   3.6551  126.931   4.7448 5.186401 5.989401 
1 1 1    5   28    9 o  132.271   3.8309  175.887   9.7118  177.605   16.280  174.938   12.101  132.632   6.1371  131.910   4.5868 0.7221832 7.661802 
1 1 1    5   28   10 f  107.630   3.7253  114.694   6.8158  120.499   14.164  112.944   7.7751  109.171   6.4871  106.089   3.6645 3.082542 7.450514 
1 1 1    5   28   11 o   78.398   4.0144   61.167   5.2599   63.522   11.164   60.495   5.9632   79.172   7.0504   77.624   3.8411 1.547424 8.028825 
1 1 1    5   28   12 o  130.569   3.9989  173.911   9.6602  166.942   17.143  177.154   11.694  128.401   6.6755  132.736   4.4048 -4.335129 7.997827 
1 1 1    5   28   13 o  160.318   4.4946  260.543   14.382  253.551   20.838  266.905   19.875  158.189   6.5865  162.447   6.1174 -4.258179 8.989129 
1 1 1    5   28   14 o  164.271   2.9945  272.162   9.6286  268.241   15.212  274.783   12.437  163.176   4.6613  165.367   3.7604 -2.190704 5.989054 
1 1 1    5   28   15 o  152.653   2.8717  235.162   8.5908  237.986   11.129  230.999   13.513  153.888   3.6160  151.417   4.4623 2.470581 5.743454 
1 1 1    5   28   16 o   61.776   2.8876   37.883   3.5141   35.518   4.5346   41.438   5.5602   59.423   3.8156   64.129   4.3352 -4.706211 5.775160 
1 1 1    5   28   17 o   54.593   3.0856   29.987   3.3326   29.591   4.3882   30.527   5.1224   54.200   4.0482   54.986   4.6580 -0.7864914 6.171257 
1 1 1    5   28   18 o   60.699   3.1649   37.206   3.8398   39.000   5.4793   35.475   5.3826   62.145   4.4085   59.252   4.5421 2.892746 6.329738 
1 1 1    5   28   19 o   97.663   2.4369   96.020   4.7591   96.531   6.6822   95.493   6.7796   97.933   3.4116   97.392   3.4806 0.5409317 4.873731 
1 1 1    5   28   20 o   60.696   2.6471   37.210   3.2071   39.540   4.5106   34.827   4.5608   62.640   3.6004   58.753   3.8813 3.887905 5.294117 
1 1 1    5   28   21 o   53.854   2.8027   29.371   3.0076   26.510   4.2543   32.230   4.2525   51.198   4.1547   56.509   3.7627 -5.311405 5.605311 
1 1 1    5   28   22 o   61.069   2.6354   38.067   3.1839   42.172   4.3677   33.412   4.6512   64.674   3.3767   57.464   4.0471 7.210167 5.270745 
1 1 1    5   28   23 o   29.517   3.6361   9.1752   2.0579   10.029   2.7459   8.0804   3.1084   31.449   4.3656   27.584   5.8161 3.865635 7.272264 
1 1 1    5   28   24 o   46.178   2.9030   22.307   2.5911   27.112   3.5353   16.730   3.8088   51.821   3.4111   40.535   4.6982 11.28651 5.805903 
1 1 1    5   28   25 o   29.170   4.1443   9.1787   2.3527   11.305   3.2215   6.7480   3.4442   33.288   4.8389   25.053   6.7295 8.234638 8.288633 
1 1 1    5   28   26 o   53.310   3.5544   28.486   3.7506   33.843   5.8176   24.675   4.9064   57.504   5.0584   49.115   4.9948 8.388397 7.108820 
1 1 1    5   28   27 o  119.077   2.7141  145.923   6.3261  155.739   8.3202  132.473   9.7393  124.097   3.3523  114.058   4.2695 10.03951 5.428268 
1 1 1    5   28   28 o   81.968   3.4578   68.143   5.6686   68.143   5.6686  ?   ?    81.968   3.4578  ?   ?       ?      ? 
1 1 1    5   28   29 o   24.942   5.2656   4.4925   2.2171   3.2591   2.4016   11.608   5.7682   17.900   5.8424   31.984   8.7619 -14.08404 10.53113 
1 1 1    5   28   30 o   44.749   4.2539   16.343   2.9630   14.010   3.2111   29.717   7.6881   36.939   4.3465   52.559   7.3138 -15.61971 8.507856 
1 1 1    5   28   31 o   32.443   4.7896   13.518   2.7608   15.997   3.2408   6.9594   5.2717   39.494   4.1029   25.392   8.6560 14.10253 9.579113 
1 1 1    5   28   32 o   20.050   5.0337   3.4371   2.2137   2.8152   2.5172   5.5599   4.6504   17.033   5.9674   23.067   8.1081 -6.034159 10.06732 
1 1 1    5   28   33 o   24.193   4.2297   6.6463   2.1083   4.1803   3.0992   8.7707   2.8764   19.899   6.6369   28.487   5.2453 -8.587164 8.459398 
1 1 1    5   28   34 o   42.063   3.2630   18.497   2.7434   19.409   3.9306   17.631   3.8308   43.095   4.5604   41.030   4.6683 2.064537 6.526098 
1 1 1    5   28   35 o   41.836   3.0680   18.352   2.5418   21.221   3.5982   15.495   3.5913   45.256   3.9754   38.416   4.6741 6.839634 6.136038 
1 1 1    5   28   36 o   17.489   4.0913   2.6522   1.9519  -0.4955   2.7913   5.6641   2.7304   12.604   5.5811   22.373   5.9837 -9.769666 8.182525 
1 1 1    5   28   37 o   16.964   4.4486   2.6396   1.9900   2.1045   2.5921   3.4078   3.1057   15.620   5.9592   18.308   6.6066 -2.687015 8.897161 
1 1 1    5   28   38 o   33.565   6.7624   12.922   4.1591   19.949   8.8046   10.903   4.7187   37.306   11.037   29.823   7.8165 7.483473 13.52485 
1 1 1    5   28   39 o   31.554   6.6814   10.513   3.8797   21.015   8.6387   7.8595   4.3422   37.963   10.839   25.144   7.8160 12.81928 13.36278 
1 1 1    5   28   40 o   32.199   4.6441   10.281   2.8389   19.557   5.1893   6.3191   3.3914   41.461   6.2581   22.937   6.8635 18.52425 9.288223 
1 1 1    5   28   41 o   23.923   5.7472   7.3231   3.4064   4.9440   4.9054   9.5389   4.7340   20.854   8.1400   26.992   8.1156 -6.137991 11.49443 
1 1 1    5   28   42 o   25.348   5.7461   8.1808   3.2985   12.058   5.3219   5.7624   4.2031   29.400   8.5441   21.295   7.6856 8.105194 11.49220 
1 1 1    5   28   43 o   17.087   5.2869   1.5468   3.4290   2.3917   5.0991   0.8492   4.6329   17.961   7.7591   16.213   7.1834 1.747833 10.57373 
1 1 1    5   28   44 o   16.776   5.2184   0.8401   3.4826  -2.1190   4.6789   4.5160   5.2148   13.965   6.5541   19.588   8.1223 -5.622826 10.43688 
1 1 1    5   28   45 o   17.829   5.4429   2.8902   3.5256   2.0315   4.7369   3.9567   5.2789   16.828   7.3742   18.831   8.0075 -2.002802 10.88575 
1 1 1    5   29    0 o  112.603   2.5892  127.408   8.2273  127.408   8.2273  127.408   8.2273  112.603   3.6617  112.603   3.6617 -0.000000 0.000000 
1 1 1    5   29    1 o   66.597   2.9679   44.500   3.9509   46.417   5.6911   42.718   5.4891   67.981   4.1858   65.214   4.2085 2.766663 5.935714 
1 1 1    5   29    2 o   39.629   3.9108   15.733   3.0887   14.749   4.1606   16.941   4.6102   38.261   5.4371   40.996   5.6227 -2.734428 7.821579 
1 1 1    5   29    3 o  127.146   2.6073  162.192   6.6282  163.445   9.5016  161.003   9.2508  127.621   3.7226  126.672   3.6515 0.9486313 5.214510 
1 1 1    5   29    4 o  102.279   2.5909  105.268   5.2836   99.880   7.6471  110.190   7.3088   99.751   3.8331  104.807   3.4868 -5.056107 5.181725 
1 1 1    5   29    5 o  127.969   3.2119  164.553   8.2177  170.550   11.766  158.841   11.483  130.248   4.5166  125.690   4.5679 4.558060 6.423795 
1 1 1    5   29    6 o  164.112   3.0054  270.957   9.6568  268.914   15.274  272.317   12.464  163.515   4.6704  164.709   3.7838 -1.193893 6.010765 
1 1 1    5   29    7 o  165.279   2.9720  271.694   9.6426  288.599   15.365  260.711   12.385  169.413   4.5349  161.145   3.8428 8.268082 5.944076 
1 1 1    5   29    8 o   90.555   3.8586   82.660   6.8499   82.767   10.816   82.589   8.8514   90.531   5.9734   90.580   4.8860 -0.4899597E-01 7.717141 
1 1 1    5   29    9 f   89.857   3.3300   76.600   5.4781   92.914   10.442   70.406   6.4346   95.983   5.4396   83.730   3.8425 12.25315 6.659914 
1 1 1    5   29   10 o   81.781   2.9659   67.554   4.7423   68.776   6.1261   65.725   7.4912   82.757   3.7012   80.805   4.6354 1.952827 5.931778 
1 1 1    5   29   11 o  196.941   3.9419  393.692   13.637  395.696   15.893  388.100   26.550  198.387   4.0056  195.494   6.7904 2.892960 7.883781 
1 1 1    5   29   12 o   66.220   3.4868   45.699   4.2085   48.051   5.0840   40.578   7.5015   69.147   3.6762   63.293   5.9260 5.853779 6.973674 
1 1 1    5   29   13 o  148.941   3.1805  224.348   9.4412  208.333   13.570  239.372   13.144  143.712   4.7213  154.169   4.2628 -10.45720 6.361007 
1 1 1    5   29   14 o  146.069   3.1538  215.071   9.2122  219.628   13.141  210.668   12.918  147.592   4.4519  144.546   4.4683 3.046188 6.307560 
1 1 1    5   29   15 o   68.704   3.0201   46.929   4.0280   50.326   6.6370   44.948   5.0680   70.585   4.7014   66.824   3.7921 3.760742 6.040127 
1 1 1    5   29   16 o  100.342   2.9206  103.060   5.6556   95.502   9.1118  107.796   7.2132   97.180   4.6881  103.504   3.4845 -6.323662 5.841244 
1 1 1    5   29   17 o  106.255   2.8690  114.681   5.8920  110.941   9.5756  116.960   7.4745  104.721   4.5719  107.788   3.4672 -3.067245 5.737960 
1 1 1    5   29   18 o   50.484   3.1558   26.183   3.1177   28.129   4.1077   23.537   4.7883   52.802   3.8897   48.166   4.9706 4.636135 6.311633 
1 1 1    5   29   19 o  161.915   2.9227  263.010   9.3251  253.777   12.096  276.538   14.641  158.568   3.8141  165.261   4.4296 -6.693008 5.845425 
1 1 1    5   29   20 o  146.222   2.5835  215.837   7.5480  228.420   10.753  203.615   10.597  150.453   3.5736  141.991   3.7317 8.461868 5.166900 
1 1 1    5   29   21 o   95.844   2.4752   92.735   4.7413   94.816   6.6334   90.562   6.7794   96.963   3.4206   94.725   3.5785 2.237602 4.950358 
1 1 1    5   29   22 o   12.796   3.7841   0.2400   1.6067  -0.2535   2.0914   0.9507   2.5098   11.427   4.9533   14.165   5.7220 -2.737543 7.568106 
1 1 1    5   29   23 o   58.212   2.9045   34.561   3.3434   35.780   4.4569   32.991   5.0563   59.462   3.7477   56.962   4.4384 2.499687 5.808967 
1 1 1    5   29   24 o   20.320   4.3981   4.3136   1.9393   4.5411   2.5007   3.9703   3.0718   20.700   5.8064   19.939   6.6075 0.7614822 8.796266 
1 1 1    5   29   25 o   55.789   3.9832   31.850   4.4034   38.341   6.4906   26.315   5.9937   61.113   5.3103   50.465   5.9385 10.64730 7.966493 
1 1 1    5   29   26 o   32.175   4.5810   11.821   2.6976   13.374   3.3060   8.7281   4.6665   36.172   4.5698   28.178   7.9409 7.994032 9.161961 
1 1 1    5   29   27 o   33.135   4.6884   11.273   3.1070   11.273   3.1070  ?   ?    33.135   4.6884  ?   ?       ?      ? 
1 1 1    5   29   28 o   38.854   4.6812   13.096   2.9038   11.124   3.1994   22.312   6.9166   32.846   4.8703   44.862   7.9960 -12.01639 9.362439 
1 1 1    5   29   29 o   80.451   3.2074   70.984   4.7384   81.050   5.9425   53.411   7.8517   89.330   3.3261   71.573   5.4851 17.75697 6.414823 
1 1 1    5   29   30 o   54.608   2.7161   30.609   2.9564   32.618   4.1184   28.473   4.2465   56.525   3.6430   52.692   4.0296 3.833378 5.432231 
1 1 1    5   29   31 o   34.078   3.4963   12.124   2.3757   12.977   3.3285   11.239   3.3920   35.367   4.7056   32.790   5.1723 2.577141 6.992563 
1 1 1    5   29   32 f   53.128   4.2569   29.283   3.7480   31.907   8.0482   28.557   4.2352   53.636   7.5026   52.619   4.0244 1.016605 8.513814 
1 1 1    5   29   33 o   51.868   2.9514   28.407   2.9990   33.437   4.1422   22.865   4.3479   57.010   3.6329   46.727   4.6524 10.28279 5.902797 
1 1 1    5   29   34 o   47.798   3.1372   23.678   2.9859   26.113   4.4846   21.739   4.0019   49.964   4.4878   45.633   4.3850 4.331566 6.274440 
1 1 1    5   29   35 o   31.490   4.9556   11.648   2.9352   12.210   3.5705   10.475   5.1551   33.736   5.2917   29.244   8.3802 4.492594 9.911147 
1 1 1    5   29   36 o   44.916   3.3211   20.992   2.9486   26.025   4.4816   17.151   3.9155   49.677   4.5107   40.154   4.8756 9.523613 6.642144 
1 1 1    5   29   37 o   51.693   3.2276   28.391   3.2990   33.963   4.7675   23.272   4.5698   56.796   4.1970   46.589   4.9044 10.20720 6.455103 
1 1 1    5   29   38 f   36.872   4.6579   15.654   3.0338   15.829   5.5787   15.581   3.6151   35.674   8.0151   38.070   4.7480 -2.395920 9.315844 
1 1 1    5   29   39 o   22.799   5.2117   5.0348   2.7015   10.569   4.8181   2.4972   3.2626   28.803   8.0534   16.796   6.6175 12.00646 10.42344 
1 1 1    5   29   40 o   33.132   5.4537   13.937   3.5203   13.211   5.4347   14.461   4.6208   31.650   8.4316   34.613   6.9196 -2.962599 10.90746 
1 1 1    5   29   41 o   16.362   4.9357   1.5895   2.9218  -0.8781   4.8428   3.0018   3.6638   15.275   6.9915   17.448   6.9687 -2.172951 9.871332 
1 1 1    5   29   42 o   40.848   4.7085   19.853   3.7414   23.131   5.6968   17.366   4.9615   44.108   6.4577   37.588   6.8539 6.520840 9.416921 
1 1 1    5   29   43 o   36.152   5.5241   17.644   3.8838   16.062   5.4386   19.289   5.5482   34.059   8.0928   38.246   7.5213 -4.186359 11.04824 
1 1 1    5   29   44 o   21.127   5.9215   6.1483   3.7674   4.8481   5.5184   7.2833   5.1559   19.865   8.3036   22.389   8.4444 -2.524317 11.84305 
1 1 1    5   30    0 o   55.228   4.3173   31.760   6.6006   31.760   6.6006   31.760   6.6006   55.228   6.1056   55.228   6.1056 -0.000000 0.000000 
1 1 1    5   30    1 o   79.711   3.5009   63.967   5.5798   61.936   7.8362   66.056   7.9470   78.422   4.9961   80.999   4.9056 -2.576912 7.001894 
1 1 1    5   30    2 o   19.391   5.5898   0.9224   3.5393  -1.5632   4.9475   3.5276   5.0651   16.811   7.4388   21.972   8.3453 -5.161438 11.17950 
1 1 1    5   30    3 o   71.425   3.5336   54.147   4.6901   42.978   7.7852   60.510   5.8760   65.222   5.9682   77.628   3.7847 -12.40583 7.067128 
1 1 1    5   30    4 o  136.056   2.9270  184.739   7.7632  191.837   12.566  180.357   9.8724  138.083   4.5502  134.028   3.6829 4.054489 5.853952 
1 1 1    5   30    5 o   41.878   4.6870   18.172   3.7912   16.816   5.6514   19.281   5.1121   40.074   7.3234   43.682   5.8515 -3.607834 9.374054 
1 1 1    5   30    6 o   41.998   3.9987   17.821   3.3583   18.039   4.7336   17.599   4.7653   42.261   5.6004   41.735   5.7091 0.5261917 7.997360 
1 1 1    5   30    7 o  159.132   2.9918  252.822   9.2700  246.529   11.762  263.140   15.061  156.639   3.7545  161.624   4.6592 -4.984222 5.983688 
1 1 1    5   30    8 o  109.306   3.6469  121.645   7.6874  124.683   9.7352  116.614   12.529  111.279   4.3742  107.333   5.8366 3.946724 7.293810 
1 1 1    5   30    9 f   66.094   3.5212   44.907   4.2770   46.249   5.1660   41.983   7.6260   67.821   3.8086   64.368   5.9237 3.452805 7.042457 
1 1 1    5   30   10 o  148.043   3.5443  222.314   9.2958  223.467   10.886  219.210   17.863  149.096   3.6507  146.990   6.0763 2.106445 7.088652 
1 1 1    5   30   11 o   46.100   3.4265   21.363   3.1519   19.663   4.3024   23.333   4.6307   44.126   4.8751   48.074   4.8162 -3.947475 6.852922 
1 1 1    5   30   12 o  194.056   2.8283  379.240   10.975  368.909   15.453  389.755   15.589  191.377   4.0373  196.736   3.9619 -5.358932 5.656549 
1 1 1    5   30   13 o   81.128   2.6139   66.216   4.2397   67.845   6.0949   64.688   5.9015   82.092   3.7123   80.164   3.6809 1.927811 5.227808 
1 1 1    5   30   14 o   74.169   2.5856   55.228   3.8201   48.649   5.2568   62.590   5.5609   69.485   3.7827   78.853   3.5261 -9.368195 5.171247 
1 1 1    5   30   15 o   94.509   2.4573   89.878   4.6434   87.700   6.4703   92.190   6.6675   93.331   3.4663   95.687   3.4840 -2.356056 4.914642 
1 1 1    5   30   16 o   20.567   4.7281   4.1875   2.2502   3.3743   3.1826   5.0003   3.1820   19.158   6.7100   21.976   6.6628 -2.818241 9.456102 
1 1 1    5   30   17 o   37.339   4.5370   14.239   3.1731   15.573   5.3823   13.528   3.9284   38.235   7.2999   36.443   5.3899 1.792686 9.074096 
1 1 1    5   30   18 o   80.547   3.1884   65.201   5.0871   70.115   7.8573   61.655   6.6750   83.079   4.7288   78.016   4.2780 5.062668 6.376755 
1 1 1    5   30   19 o   77.981   4.4564   69.307   6.1112   81.911   7.5608   45.553   10.379   89.931   4.2037   66.031   7.8593 23.89948 8.912860 
1 1 1    5   30   20 o   53.542   4.9902   30.053   4.9678   30.619   6.0500   28.880   8.7039   54.701   5.5300   52.382   8.3081 2.319435 9.980307 
1 1 1    5   30   21 o   23.183   5.4696   5.0785   3.1236   7.8582   4.4683   2.4221   4.3681   27.010   7.8223   19.355   7.6471 7.654728 10.93923 
1 1 1    5   30   22 f   53.892   4.1103   26.756   3.6727   24.549   4.0944   35.845   8.3087   49.178   4.1628   58.606   7.0886 -9.427925 8.220517 
1 1 1    5   30   23 o   70.393   4.2545   49.238   5.6528   45.587   6.8313   57.168   10.068   66.723   5.1191   74.062   6.7968 -7.338348 8.508926 
1 1 1    5   30   24 o   99.651   2.8809  100.335   5.6065   98.241   7.1595  103.656   9.0148   98.478   3.6351  100.825   4.4705 -2.346573 5.761872 
1 1 1    5   30   25 o   62.977   4.5642   43.440   5.4278   49.729   7.0007   33.962   8.5941   69.518   5.0352   56.435   7.6141 13.08258 9.128415 
1 1 1    5   30   26 o   71.657   4.2575   52.499   6.1015   52.499   6.1015  ?   ?    71.657   4.2575  ?   ?       ?      ? 
1 1 1    5   30   27 o   68.485   2.7864   47.641   3.7974   50.395   5.7201   45.471   5.0777   70.196   4.0744   66.774   3.8021 3.421387 5.572864 
1 1 1    5   30   28 o   20.990   4.1960   4.4655   2.0975   7.8059   2.9501   1.0508   2.9827   26.866   5.6671   15.115   6.1895 11.75089 8.392037 
1 1 1    5   30   29 o   25.432   4.2768   7.0611   2.1500   6.0219   2.9409   8.2539   3.1509   23.389   6.1896   27.475   5.9038 -4.086317 8.553688 
1 1 1    5   30   30 o   40.362   3.3422   16.908   2.6503   21.233   3.8614   13.056   3.6441   45.383   4.2543   35.340   5.1558 10.04272 6.684377 
1 1 1    5   30   31 f   51.728   3.1274   27.507   3.2017   29.789   4.9667   25.885   4.1880   53.444   4.6467   50.013   4.1869 3.430691 6.254716 
1 1 1    5   30   32 o   43.132   3.3878   19.434   2.9136   21.103   4.3290   18.052   3.9394   44.797   4.8318   41.467   4.7500 3.330742 6.775620 
1 1 1    5   30   33 o   21.014   4.4074   4.6592   2.0563   6.9560   3.1073   2.8696   2.7429   24.820   6.2572   17.207   6.2088 7.613173 8.814875 
1 1 1    5   30   34 o   16.734   4.7200   2.2099   2.2646   2.8693   2.6077   0.1871   4.5675   16.959   6.0604   16.509   7.2377 0.4504185 9.439949 
1 1 1    5   30   35 o   22.891   5.7811   4.5703   2.7046   9.4026   6.4743   3.5488   2.9768   27.358   9.5716   18.423   6.4860 8.934811 11.56217 
1 1 1    5   30   36 o   23.002   4.2472   6.0817   1.9917   7.0523   2.8058   5.0959   2.8277   24.923   5.7431   21.081   6.2589 3.842188 8.494487 
1 1 1    5   30   37 f   14.950   4.1252   1.4826   1.7781   0.4467   2.2570   3.1773   2.8868   12.382   5.2494   17.518   6.3649 -5.135955 8.250328 
1 1 1    5   30   38 o   11.370   3.6055  -0.7566   1.6969  -1.3677   2.2814   0.0000   2.5387   10.331   4.7579   12.410   5.4186 -2.078089 7.210983 
1 1 1    5   30   39 o   35.841   5.1556   16.258   3.4911   13.156   5.6692   18.153   4.4310   31.328   8.7280   40.354   5.4902 -9.026047 10.31119 
1 1 1    5   30   40 f   26.676   5.9200   9.7734   3.5368   11.110   5.0846   8.5208   4.9228   28.436   8.3797   24.917   8.3647 3.518305 11.84003 
1 1 1    5   30   41 o   35.073   4.8713   15.078   3.3106   14.693   5.0541   15.367   4.3814   33.764   7.6590   36.383   6.0213 -2.619053 9.742538 
1 1 1    5   30   42 o   19.838   5.3471   4.9920   2.9357   5.5180   4.3913   4.5669   3.9475   20.476   7.7724   19.201   7.3455 1.275177 10.69428 
1 1 1    5   30   43 f   14.151   4.6069  -0.7563   2.9516  -4.0132   5.4260   0.6124   3.5175   13.967   6.7072   14.336   6.3171 -0.3689003 9.213703 
1 1 1    5   31    0 o   13.330   5.6280   2.0207   3.6727   2.0207   3.6727   2.0207   3.6727   13.330   7.9591   13.330   7.9591 -0.000000 0.000000 
1 1 1    5   31    1 o  167.058   3.0718  280.184   10.037  276.936   12.876  285.214   16.022  165.946   3.8795  168.169   4.7637 -2.222763 6.143581 
1 1 1    5   31    2 o   85.113   3.0565   72.305   5.0831   70.032   6.4809   75.938   8.1940   83.448   3.8832   86.777   4.7213 -3.329720 6.113056 
1 1 1    5   31    3 o  107.969   3.6130  114.968   6.8988  111.923   8.0091  123.724   13.581  105.503   3.7956  110.436   6.1488 -4.932442 7.225972 
1 1 1    5   31    4 o   18.867   5.6537  -0.6418   3.4534  -2.2905   4.1213   3.2444   6.3274   14.509   6.5809   23.225   9.1949 -8.716716 11.30734 
1 1 1    5   31    5 o  105.829   3.6585  112.590   7.7436  112.590   7.7436  ?   ?   105.829   3.6585  ?   ?       ?      ? 
1 1 1    5   31    6 o   59.445   4.1550   35.585   4.9399   35.585   4.9399  ?   ?    59.445   4.1550  ?   ?       ?      ? 
1 1 1    5   31    7 o  197.024   4.9492  392.161   19.502  392.161   19.502  ?   ?   197.024   4.9492  ?   ?       ?      ? 
1 1 1    5   31    8 o  102.964   3.6236  109.575   6.4974  112.155   7.5757  102.397   12.635  105.606   3.5868  100.322   6.2974 5.283401 7.247224 
1 1 1    5   31    9 o   52.145   3.6596   26.270   3.6316   23.723   4.4102   31.635   6.4008   48.473   4.5492   55.818   5.7337 -7.344883 7.319134 
1 1 1    5   31   10 f   18.414   5.1987   1.7631   2.7656   1.3614   3.4135   2.5307   4.7182   16.636   6.6926   20.191   7.9570 -3.554672 10.39734 
1 1 1    5   31   11 o  157.816   2.9834  249.910   9.1525  245.121   11.598  257.816   14.901  155.990   3.7175  159.642   4.6671 -3.652267 5.966722 
1 1 1    5   31   12 o   87.728   3.7915   80.449   5.5470   82.420   6.3445   74.053   11.428   90.474   3.5062   84.982   6.7237 5.491768 7.583027 
1 1 1    5   31   13 o   69.072   3.3121   50.845   4.2818   57.454   5.4259   39.936   6.9714   75.514   3.5926   62.631   5.5655 12.88322 6.624291 
1 1 1    5   31   14 o  133.649   2.9165  179.561   7.5782  176.615   9.6117  184.401   12.320  132.363   3.6308  134.935   4.5652 -2.571869 5.833002 
1 1 1    5   31   15 o   61.555   3.3429   38.237   3.8525   37.835   4.6779   39.082   6.7918   61.213   3.8210   61.898   5.4863 -0.6844063 6.685752 
1 1 1    5   31   16 o   33.146   5.0503   11.034   3.0886   9.5233   3.7293   14.332   5.5112   29.870   6.4268   36.423   7.7923 -6.552876 10.10066 
1 1 1    5   31   17 o   23.357   5.9170   3.4559   2.7569   2.4364   3.0067   8.8373   6.9081   17.376   6.4698   29.338   9.9088 -11.96174 11.83398 
1 1 1    5   31   18 f   17.979   5.2516   1.6221   2.7728   2.7250   3.0681  -3.2937   6.4774   17.907   6.5562   18.050   8.2056 -0.1432648 10.50311 
1 1 1    5   31   19 o   24.825   6.0035   4.8376   3.0601   3.6161   3.4360   9.5228   6.7292   19.734   6.9661   29.915   9.7797 -10.18082 12.00702 
1 1 1    5   31   20 o   88.933   4.0542   80.836   6.8181   79.804   8.3609   82.885   11.780   88.484   4.7245   89.381   6.5898 -0.8969650 8.108390 
1 1 1    5   31   21 o   22.094   6.2513   3.0000   4.0990   2.4229   5.2484   3.9026   6.5631   20.560   8.2873   23.628   9.3614 -3.067390 12.50261 
1 1 1    5   31   22 o   18.199   5.0622   1.4848   2.5089   4.3398   4.7166   0.3583   2.9629   22.067   8.1241   14.330   6.0418 7.736778 10.12445 
1 1 1    5   31   23 o   64.907   3.0937   41.031   3.8381   49.689   6.7007   36.804   4.6823   69.634   4.8114   60.181   3.8902 9.452667 6.187342 
1 1 1    5   31   24 o   67.590   3.8217   48.477   5.0040   53.717   6.5685   41.231   7.7246   72.394   4.5367   62.786   6.1516 9.607769 7.643486 
1 1 1    5   31   25 o   64.847   3.4751   44.091   4.0437   45.120   4.8023   41.583   7.4966   66.619   3.6043   63.074   5.9426 3.544846 6.950242 
1 1 1    5   31   26 o   45.326   3.1918   20.838   2.8722   24.493   4.3556   18.026   3.8207   48.808   4.4620   41.844   4.5654 6.963867 6.383701 
1 1 1    5   31   27 o   41.922   3.6658   18.159   3.0047   18.794   4.8113   17.753   3.8472   42.360   5.6790   41.484   4.6369 0.8755112 7.331615 
1 1 1    5   31   28 o   21.059   4.3746   4.6990   2.2172   1.2386   3.2975   7.5542   2.9953   15.853   6.5026   26.265   5.8537 -10.41171 8.749230 
1 1 1    5   31   29 o   14.812   3.9250   1.0886   1.5706  -0.1195   1.9131   3.5861   2.7508   10.970   4.7460   18.654   6.2527 -7.684062 7.849943 
1 1 1    5   31   30 o   23.998   4.6469   5.9737   2.3740   9.6665   3.7519   3.5081   3.0657   29.324   6.5624   18.672   6.5812 10.65255 9.293895 
1 1 1    5   31   31 o   60.113   3.0158   36.704   3.5796   45.643   5.5530   30.348   4.6823   66.266   4.1899   53.960   4.3387 12.30616 6.031552 
1 1 1    5   31   32 o   52.020   3.1322   28.149   3.2436   29.671   4.8708   26.937   4.3480   53.200   4.5778   50.840   4.2761 2.359753 6.264345 
1 1 1    5   31   33 o   20.926   5.1985   3.8912   2.3211   2.9724   2.6199   7.2445   5.0051   17.141   6.0796   24.711   8.4343 -7.570612 10.39706 
1 1 1    5   31   34 o   23.394   4.2689   6.2404   2.0669   8.1558   2.9265   4.3342   2.9196   27.019   5.6036   19.769   6.4417 7.250607 8.537881 
1 1 1    5   31   35 o   32.666   4.3924   12.972   2.7001   16.761   3.5728   7.9256   4.1232   39.743   4.4949   25.589   7.5477 14.15371 8.784701 
1 1 1    5   31   36 o   19.407   4.6580   3.5231   2.2673   1.2741   2.9141   6.9729   3.6091   14.745   6.0903   24.069   7.0494 -9.324509 9.315924 
1 1 1    5   31   37 o   45.420   3.8199   24.209   3.0902   27.062   3.7892   18.543   5.3400   50.794   3.7300   40.046   6.6673 10.74779 7.639770 
1 1 1    5   31   38 o   38.631   4.3627   17.664   2.9797   18.560   3.6269   15.802   5.2262   41.606   4.3586   35.655   7.5588 5.950897 8.725407 
1 1 1    5   31   39 o   17.587   5.2643   2.3352   3.2234   1.2935   4.6793   3.2759   4.4467   16.753   7.3353   18.421   7.5527 -1.667889 10.52855 
1 1 1    5   31   40 o   18.585   5.3071   2.9623   3.2229   5.8729   4.5419   0.0102   4.5741   21.565   7.9672   15.605   7.0132 5.959929 10.61420 
1 1 1    5   31   41 o   25.793   5.7340   10.093   3.5800   6.1200   6.0566   12.227   4.4384   21.256   8.7801   30.330   7.3773 -9.073814 11.46798 
1 1 1    5   31   42 o   15.474   4.8995   0.1657   2.9647   2.7692   5.0754  -1.1826   3.6525   17.914   7.7400   13.034   6.0093 4.879913 9.798925 
1 1 1    5   32    0 o   63.607   3.3749   41.347   6.0037   41.347   6.0037   41.347   6.0037   63.607   4.7728   63.607   4.7728 -0.000000 0.000000 
1 1 1    5   32    1 o   66.375   3.3492   44.535   4.4060   37.015   6.1075   52.698   6.3624   60.482   5.0490   72.268   4.4020 -11.78607 6.698448 
1 1 1    5   32    2 o   78.137   3.1329   61.614   4.8956   62.377   6.9457   60.861   6.9014   78.619   4.4173   77.654   4.4437 0.9651947 6.265718 
1 1 1    5   32    3 o   84.585   3.7670   73.092   6.1792   75.005   7.8938   70.066   9.9296   86.174   4.5802   82.997   5.9819 3.176643 7.534020 
1 1 1    5   32    4 o   77.640   3.1933   60.811   4.9526   65.144   7.1274   56.767   6.8869   80.324   4.4367   74.956   4.5940 5.368179 6.386580 
1 1 1    5   32    5 o  127.681   2.8585  163.013   7.1843  157.055   9.2921  171.868   11.328  124.884   3.7203  130.477   4.3410 -5.592522 5.717048 
1 1 1    5   32    6 o  120.697   3.1959  147.100   7.7112  141.813   10.724  152.760   11.096  118.451   4.5267  122.942   4.5127 -4.490555 6.391857 
1 1 1    5   32    7 o   28.097   5.3203   8.3962   3.2655   12.345   4.5261   4.1095   4.7159   34.128   6.8724   22.066   8.1235 12.06198 10.64052 
1 1 1    5   32    8 o   67.177   2.8234   45.676   3.7738   40.357   5.3335   51.009   5.3405   63.213   4.2187   71.140   3.7535 -7.927235 5.646757 
1 1 1    5   32    9 o  143.805   2.6200  208.444   7.5340  203.472   10.635  213.452   10.675  142.072   3.7427  145.537   3.6674 -3.465698 5.239983 
1 1 1    5   32   10 o   78.819   2.6606   62.780   4.1828   57.806   5.9388   67.677   5.8923   75.686   3.9233   81.953   3.5949 -6.266876 5.321288 
1 1 1    5   32   11 o   49.974   3.0846   25.276   3.0771   27.312   4.3859   23.303   4.3183   51.975   4.2192   47.973   4.5007 4.002003 6.169123 
1 1 1    5   32   12 o   46.838   3.1769   22.191   2.9733   23.338   4.3114   21.151   4.1060   47.990   4.4920   45.686   4.4937 2.303860 6.353854 
1 1 1    5   32   13 o   16.503   4.5784   1.6017   2.2058   2.4962   3.3238   0.8978   2.9486   17.955   6.7777   15.051   6.1571 2.904840 9.156857 
1 1 1    5   32   14 o   77.593   2.6081   60.796   4.0470   60.551   5.6802   61.049   5.7675   77.438   3.6676   77.747   3.7092 -0.3086472 5.216232 
1 1 1    5   32   15 o   34.779   4.0662   12.768   2.6887   16.453   3.8355   9.2077   3.7701   40.230   4.7670   29.328   6.5887 10.90149 8.132356 
1 1 1    5   32   16 o   86.370   2.5438   75.362   4.3937   76.112   6.1916   74.601   6.2358   86.811   3.5662   85.930   3.6284 0.8808975 5.087530 
1 1 1    5   32   17 o   41.538   3.9121   18.581   3.0248   22.971   4.1188   13.441   4.4568   47.554   4.3306   35.522   6.5164 12.03196 7.824198 
1 1 1    5   32   18 o   61.793   3.0363   39.085   3.7116   41.204   4.9847   36.448   5.5602   63.771   3.9083   59.816   4.6478 3.955048 6.072583 
1 1 1    5   32   19 f   76.524   2.8261   59.682   4.2880   61.877   5.7662   56.967   6.4137   78.186   3.6875   74.863   4.2836 3.323578 5.652181 
1 1 1    5   32   20 o  102.724   2.7969  107.476   5.6676  109.603   7.4702  104.592   8.7001  104.058   3.5894  101.390   4.2904 2.668251 5.593888 
1 1 1    5   32   21 o   94.795   3.0041   91.612   5.6911   94.480   7.9850   88.651   8.1133   96.347   4.1439   93.244   4.3506 3.102737 6.008268 
1 1 1    5   32   22 o   80.016   3.5671   66.846   5.4614   69.295   6.8785   62.668   8.9834   82.396   4.1740   77.636   5.7856 4.760414 7.134152 
1 1 1    5   32   23 o   22.048   5.9964   2.6355   3.6027   7.7552   6.4892   0.3544   4.3316   27.208   9.5764   16.887   7.2194 10.32075 11.99285 
1 1 1    5   32   24 o   64.044   4.5001   0.0000   0.0000  ?   ?    42.158   5.7641  ?   ?    64.044   4.5001      ?      ? 
1 1 1    5   32   25 o   31.320   7.1389   0.0000   0.0000  ?   ?    10.883   4.3739  ?   ?    31.320   7.1389      ?      ? 
1 1 1    5   32   26 o   18.935   5.5317   1.6845   2.8515   3.3695   6.2780   1.2466   3.2007   22.151   9.0101   15.719   6.4201 6.431763 11.06343 
1 1 1    5   32   27 o   14.858   6.2327   0.0000   0.0000  ?   ?    0.6856   3.1267  ?   ?    14.858   6.2327      ?      ? 
1 1 1    5   32   28 o   34.764   6.0733   13.448   3.8270   16.024   7.4550   12.526   4.4595   36.099   9.9928   33.428   6.9055 2.670731 12.14664 
1 1 1    5   32   29 o   31.350   3.9631   10.918   2.3629   14.345   3.3217   7.4080   3.3619   37.095   4.4772   25.605   6.5407 11.49081 7.926255 
1 1 1    5   32   30 o   24.902   4.2470   6.9522   2.0934   6.9915   2.9338   6.9114   2.9881   24.995   5.9468   24.808   6.0650 0.1874065 8.494056 
1 1 1    5   32   31 o   30.621   3.9486   10.249   2.3554   10.925   3.2582   9.5082   3.4089   32.088   5.0769   29.153   6.0490 2.935272 7.897235 
1 1 1    5   32   32 o   27.912   5.0926   10.021   2.9849   5.2726   5.5652   11.938   3.5366   22.504   8.6935   33.321   5.3068 -10.81699 10.18524 
1 1 1    5   32   33 o   20.207   5.4435   4.3218   2.6593   5.2273   2.7803  -5.4003   9.1105   21.435   6.1583   18.979   8.9780 2.456333 10.88706 
1 1 1    5   32   34 o   46.141   3.4944   23.004   3.2032   25.233   4.4623   20.635   4.6007   48.685   4.5829   43.597   5.2764 5.087585 6.988763 
1 1 1    5   32   35 o   24.554   4.5974   7.7541   2.4506   9.8517   3.0383   3.8496   4.1453   29.667   5.3131   19.441   7.5045 10.22546 9.194859 
1 1 1    5   32   36 o   56.573   3.1379   33.881   3.4935   32.364   4.5150   36.143   5.5148   55.292   4.0829   57.854   4.7662 -2.561207 6.275839 
1 1 1    5   32   37 o   24.388   4.5219   7.0234   2.2281   6.1042   2.9729   8.2014   3.3656   22.617   6.3267   26.159   6.4623 -3.542229 9.043715 
1 1 1    5   32   38 o   24.948   4.9029   8.7378   2.7089   10.490   3.1881   4.1870   5.1377   30.099   5.5004   19.797   8.1178 10.30273 9.805790 
1 1 1    5   32   39 o   26.628   5.2814   8.6577   2.7674   7.6422   3.3336   10.909   4.9638   24.890   6.5912   28.366   8.2541 -3.475956 10.56290 
1 1 1    5   32   40 o   15.793   5.0061  -0.1292   3.1074   3.7460   5.3685  -2.0816   3.8106   18.931   8.0634   12.655   5.9351 6.275539 10.01219 
1 1 1    5   32   41 o   40.683   4.9109   20.907   3.9115   20.390   5.5483   21.419   5.5153   39.711   7.2554   41.655   6.6202 -1.943672 9.821818 
1 1 1    5   33    0 o  100.952   3.2185  103.136   9.1498  103.136   9.1498  103.136   9.1498  100.952   4.5517  100.952   4.5517 -0.000000 0.000000 
1 1 1    5   33    1 o   62.270   3.2519   39.841   3.9793   43.533   5.3261   35.176   5.9869   65.669   4.0552   58.872   5.0847 6.796894 6.503814 
1 1 1    5   33    2 o   47.109   3.8038   22.772   3.5302   23.978   4.6868   21.190   5.3670   48.641   4.8177   45.577   5.8878 3.064114 7.607696 
1 1 1    5   33    3 o   63.050   3.4670   40.283   4.3634   36.940   6.0829   43.826   6.2626   60.333   5.0411   65.768   4.7611 -5.435001 6.934086 
1 1 1    5   33    4 o   55.367   3.2853   30.699   3.5587   32.684   5.7300   29.453   4.5405   56.745   5.0489   53.990   4.2050 2.755039 6.570633 
1 1 1    5   33    5 o   95.582   3.2878   92.569   6.2768   93.101   8.6731   91.985   9.0954   95.903   4.5218   95.260   4.7739 0.6427460 6.575507 
1 1 1    5   33    6 o   69.782   3.0297   49.332   4.1258   48.828   6.5796   49.659   5.2965   69.401   4.7403   70.164   3.7743 -0.7630310 6.059360 
1 1 1    5   33    7 o  127.132   2.8640  164.204   7.1405  158.508   11.149  168.164   9.2975  125.116   4.4557  129.149   3.5995 -4.033440 5.727957 
1 1 1    5   33    8 o   80.206   3.2932   65.253   5.2798   62.436   7.4238   68.136   7.5104   78.436   4.7324   81.976   4.5809 -3.539948 6.586342 
1 1 1    5   33    9 o   89.365   2.8788   79.959   5.0565   85.139   8.0265   76.550   6.5109   91.660   4.3784   87.070   3.7389 4.590691 5.757581 
1 1 1    5   33   10 o  153.003   2.9529  237.793   8.8724  232.927   13.850  241.179   11.554  151.483   4.5716  154.523   3.7387 -3.040161 5.905737 
1 1 1    5   33   11 o   92.837   3.0285   87.257   5.6207   90.232   8.0914   84.482   7.8136   94.364   4.2874   91.310   4.2786 3.053528 6.057053 
1 1 1    5   33   12 o   37.366   4.2708   14.839   2.9852   13.364   4.7999   15.769   3.8121   35.358   7.0373   39.374   4.8409 -4.015598 8.541553 
1 1 1    5   33   13 o   62.587   2.9754   39.494   3.6982   41.435   5.6246   38.015   4.9083   63.895   4.4014   61.279   4.0049 2.615601 5.950747 
1 1 1    5   33   14 o  156.208   2.9868  248.808   9.1623  240.895   14.255  254.377   11.960  153.851   4.6327  158.564   3.7713 -4.712784 5.973689 
1 1 1    5   33   15 o   36.581   4.2270   14.168   2.9456   13.013   4.5672   14.991   3.8544   34.855   6.7940   38.306   5.0310 -3.451073 8.453991 
1 1 1    5   33   16 o   73.177   3.0027   53.980   4.3585   57.514   6.6814   51.362   5.7506   75.193   4.4428   71.162   4.0405 4.030594 6.005341 
1 1 1    5   33   17 o   74.957   3.0876   57.216   4.6220   60.649   6.5299   53.769   6.5432   77.253   4.2263   72.661   4.5025 4.592155 6.175293 
1 1 1    5   33   18 o  122.142   3.0482  151.812   7.4451  148.174   10.468  155.536   10.590  120.647   4.3385  123.636   4.2829 -2.988701 6.096340 
1 1 1    5   33   19 o   55.947   3.4069   32.224   3.7860   30.251   5.5796   33.907   5.1541   54.260   5.1415   57.634   4.4714 -3.373512 6.813806 
1 1 1    5   33   20 o   46.060   4.0024   22.185   3.6304   23.159   4.8065   20.893   5.5395   47.411   5.0690   44.708   6.1952 2.702553 8.004728 
1 1 1    5   33   21 o   37.451   5.0511   15.446   3.6532   22.380   5.2750   9.0551   5.0643   46.389   5.6856   28.513   8.3504 17.87548 10.10220 
1 1 1    5   33   22 o   14.885   6.2712   0.0000   0.0000  ?   ?    0.5161   3.1885  ?   ?    14.885   6.2712      ?      ? 
1 1 1    5   33   23 o   69.893   3.6196   51.176   4.9406   47.997   7.7246   53.376   6.4272   67.736   5.7020   72.050   4.4602 -4.313965 7.239170 
1 1 1    5   33   24 o   55.488   3.6143   33.228   3.7286   35.960   4.6305   28.191   6.2878   59.293   3.9048   51.682   6.0832 7.611092 7.228558 
1 1 1    5   33   25 o   48.087   3.4363   24.195   3.2302   24.822   4.1880   23.273   5.0751   49.073   4.2671   47.102   5.3874 1.971436 6.872575 
1 1 1    5   33   26 f   13.532   3.8914  -1.4091   1.6071  -3.0195   1.8441   3.6756   3.2767   7.8003   3.7815   19.263   6.8025 -11.46252 7.782894 
1 1 1    5   33   27 o   55.931   5.3851   36.313   5.0067   32.247   9.5621   37.849   5.8766   51.764   9.5965   60.099   4.8892 -8.335072 10.77016 
1 1 1    5   33   28 o   37.038   5.1700   16.496   3.6535   10.921   5.5953   20.640   4.8237   30.073   8.7677   44.003   5.4811 -13.93020 10.33995 
1 1 1    5   33   29 o   29.003   5.8634   9.9199   3.4728   10.543   5.8238   9.5760   4.3261   29.367   9.0363   28.640   7.4740 0.7271671 11.72673 
1 1 1    5   33   30 o   34.030   5.4645   14.641   3.6079   10.011   6.2133   16.996   4.4315   28.349   9.3973   39.712   5.5796 -11.36290 10.92891 
1 1 1    5   33   31 o   19.066   5.2565   3.2557   2.7619   3.2662   4.8896   3.2507   3.3469   19.838   7.9978   18.295   6.8233 1.542606 10.51296 
1 1 1    5   33   32 o   58.036   4.6186   31.222   4.0266   28.176   4.3548   49.176   10.572   51.807   4.2029   64.265   8.2256 -12.45812 9.237123 
1 1 1    5   33   33 o   28.595   4.7753   9.9209   2.7307   12.100   3.6845   7.2658   4.0674   32.717   5.8413   24.473   7.5560 8.243374 9.550586 
1 1 1    5   33   34 o   41.786   5.1104   20.754   4.1126   20.471   6.2896   20.966   5.4356   40.632   8.0254   42.940   6.3292 -2.308327 10.22085 
1 1 1    5   33   35 o   23.898   4.5614   6.4136   2.2473   4.5301   2.8956   9.2667   3.5638   19.807   6.4136   27.988   6.4878 -8.181108 9.122800 
1 1 1    5   33   36 o   62.221   3.2297   42.536   3.8533   44.780   4.9070   38.925   6.2235   65.146   3.7662   59.297   5.2477 5.849232 6.459321 
1 1 1    5   33   37 o   13.783   4.0832   0.9001   1.9710   2.1178   2.5545  -0.8912   3.0983   15.102   5.8784   12.465   5.6689 2.636494 8.166455 
1 1 1    5   33   38 o   22.172   5.1817   5.2604   2.5084   3.5812   2.9670   9.4682   4.6967   17.845   6.4557   26.498   8.1071 -8.653242 10.36342 
1 1 1    5   33   39 o   14.460   4.4137   1.1928   2.1722   1.7367   2.4819  -0.5882   4.4910   14.221   5.7126   14.698   6.7296 -0.4776793 8.827305 
1 1 1    5   33   40 o   18.007   4.7528   3.7050   2.1897   3.4342   2.6432   4.2975   3.9096   17.149   6.1041   18.865   7.2868 -1.715883 9.505692 
1 1 1    5   34    0 f   8.8527   4.3985  -3.5921   3.9735  -3.5921   3.9735  -3.5921   3.9735   8.8527   6.2204   8.8527   6.2204 -0.000000 0.000000 
1 1 1    5   34    1 o  104.574   2.8431  108.085   5.8209  122.690   9.4505   99.157   7.3888  110.054   4.2935   99.094   3.7282 10.96012 5.686265 
1 1 1    5   34    2 o   31.330   4.9784   10.518   2.9790   10.508   4.8293   10.525   3.7849   31.158   7.7678   31.502   6.2289 -0.3437901 9.956849 
1 1 1    5   34    3 o  111.974   2.9299  128.082   6.3888  121.512   10.126  132.427   8.2349  109.399   4.6278  114.550   3.5945 -5.150841 5.859759 
1 1 1    5   34    4 o  164.561   3.0599  272.839   9.8557  266.777   12.634  282.263   15.752  162.451   3.8886  166.672   4.7254 -4.221252 6.119742 
1 1 1    5   34    5 o   78.338   3.0080   63.216   4.5999   56.585   7.1052   68.001   6.0354   74.613   4.7613   82.062   3.6773 -7.448875 6.016049 
1 1 1    5   34    6 o  127.732   2.5732  164.710   6.5731  167.612   9.3316  161.853   9.2605  128.854   3.6210  126.609   3.6571 2.245064 5.146458 
1 1 1    5   34    7 o   78.041   2.7316   61.482   4.2589   63.256   6.1985   59.895   5.8616   79.094   3.9184   76.988   3.8068 2.105865 5.463112 
1 1 1    5   34    8 o  141.482   2.6296  202.292   7.4374  196.545   10.562  207.946   10.475  139.461   3.7866  143.503   3.6498 -4.041138 5.259218 
1 1 1    5   34    9 o   34.581   6.5860   12.748   3.9687   12.679   4.4077   13.041   9.1215   34.509   6.6226   34.653   11.386 -0.1437302 13.17199 
1 1 1    5   34   10 o   72.020   2.6851   52.458   3.8671   53.132   5.5207   51.809   5.4186   72.471   3.8089   71.569   3.7856 0.9027328 5.370144 
1 1 1    5   34   11 o   56.236   3.0624   32.109   3.4396   34.448   4.9208   29.874   4.8098   58.259   4.2232   54.213   4.4361 4.046379 6.124877 
1 1 1    5   34   12 o   30.723   5.1040   10.250   2.9081   9.9173   5.2552   10.396   3.4914   30.114   8.4077   31.333   5.7891 -1.219385 10.20804 
1 1 1    5   34   13 o   24.622   4.7824   6.5573   2.4560   5.2662   3.6092   7.6706   3.3516   22.531   7.1470   26.714   6.3566 -4.182880 9.564813 
1 1 1    5   34   14 o   99.630   2.5582  100.411   5.0964   99.693   7.1261  101.163   7.2917   99.274   3.5891   99.985   3.6464 -0.7110519 5.116394 
1 1 1    5   34   15 f   21.717   4.8507   4.7549   2.4162   6.4296   3.4935   3.2191   3.3453   24.456   6.8639   18.978   6.8560 5.478514 9.701412 
1 1 1    5   34   16 o   28.065   4.7809   8.4488   2.6446   7.5411   3.5422   9.5920   3.9753   26.384   6.6984   29.746   6.8235 -3.361864 9.561856 
1 1 1    5   34   17 o   90.309   2.8315   82.419   5.0619   79.294   6.6454   86.738   7.8126   88.375   3.7598   92.244   4.2348 -3.869041 5.662989 
1 1 1    5   34   18 o   41.583   4.6129   19.030   3.5949   22.363   4.8057   14.796   5.4171   46.553   5.1616   36.613   7.6468 9.939362 9.225756 
1 1 1    5   34   19 o   60.670   5.1693   39.301   5.8356   39.033   10.266   39.429   7.0931   59.803   8.5832   61.537   5.7633 -1.734016 10.33857 
1 1 1    5   34   20 o   66.892   3.2201   46.024   4.3036   44.026   6.1143   47.986   6.0587   65.403   4.6743   68.380   4.4301 -2.976524 6.440109 
1 1 1    5   34   21 o   87.443   3.3264   78.962   5.7823   77.881   8.6259   79.843   7.7922   86.744   4.9721   88.143   4.4202 -1.399063 6.652803 
1 1 1    5   34   22 o   56.832   3.1577   32.461   3.5411   28.597   4.5739   38.243   5.5944   52.756   4.3350   60.908   4.5925 -8.152542 6.315313 
1 1 1    5   34   23 o   46.553   3.5646   22.428   3.2217   21.917   4.0759   23.277   5.2595   46.070   4.4235   47.036   5.5909 -0.9658737 7.129209 
1 1 1    5   34   24 o   34.047   4.0780   12.399   2.6676   12.367   3.4792   12.446   4.1553   34.428   5.0529   33.666   6.4023 0.7617378 8.156062 
1 1 1    5   34   25 o   64.691   3.0448   42.646   3.9042   38.343   5.1205   48.622   6.0341   60.906   4.2036   68.476   4.4061 -7.569454 6.089629 
1 1 1    5   34   26 o   73.424   2.9885   55.602   4.2818   54.386   5.4632   57.537   6.8941   72.669   3.7590   74.178   4.6469 -1.509300 5.976949 
1 1 1    5   34   27 o   26.632   4.9707   8.0153   2.6622   7.0764   3.4832   9.3341   4.1284   24.883   6.8054   28.382   7.2469 -3.499128 9.941333 
1 1 1    5   34   28 o   45.618   3.6465   21.750   3.2942   19.750   4.3058   24.573   5.1156   43.217   4.9816   48.019   5.3266 -4.802185 7.293023 
1 1 1    5   34   29 o   56.391   3.4046   35.309   3.6212   40.866   4.6939   27.140   5.6914   62.779   3.7384   50.003   5.6911 12.77654 6.809132 
1 1 1    5   34   30 o   40.687   3.6052   16.545   2.8329   12.351   3.5413   24.001   4.7213   33.930   5.2185   47.445   4.9756 -13.51505 7.210321 
1 1 1    5   34   31 o   31.485   6.8922   14.104   4.9612   16.032   5.7659   8.6097   9.7359   36.163   8.1649   26.808   11.106 9.355274 13.78448 
1 1 1    5   34   32 o   17.486   5.1899   1.5887   2.9384   3.4287   5.0128   0.6256   3.6268   19.766   8.0475   15.205   6.5558 4.561618 10.37980 
1 1 1    5   34   33 f   43.868   5.3894   20.260   4.3461   34.396   8.0354   14.414   5.1671   53.644   7.4896   34.091   7.7516 19.55247 10.77873 
1 1 1    5   34   34 o   12.600   3.7376  -0.5699   1.8575   2.3643   2.4831  -4.2982   2.7990   15.689   5.8720   9.5103   4.6256 6.178665 7.475109 
1 1 1    5   34   35 o   20.119   4.6307   4.6992   2.1883   6.2147   3.1635   3.3086   3.0303   22.636   6.5903   17.603   6.5069 5.033529 9.261347 
1 1 1    5   34   36 o   26.908   4.5500   8.9109   2.4431   7.0946   3.4410   10.757   3.4693   23.717   6.8631   30.099   5.9755 -6.381550 9.099929 
1 1 1    5   34   37 o   20.259   4.6475   5.1608   2.3169   6.6948   2.8956   2.4307   3.8628   23.541   6.1012   16.977   7.0122 6.564226 9.294955 
1 1 1    5   34   38 o   18.726   4.5578   2.6070   2.1336   0.1363   2.5368   8.5802   3.9443   12.216   5.3746   25.235   7.3627 -13.01907 9.115653 
1 1 1    5   34   39 o   21.398   4.1911   6.1003   2.6285   10.387   3.1397  -3.9436   4.8058   29.627   5.5046   13.170   6.3215 16.45728 8.382279 
1 1 1    5   35    0 o   8.8559   4.3476  -2.3576   3.5365  -2.3576   3.5365  -2.3576   3.5365   8.8559   6.1485   8.8559   6.1485 -0.000000 0.000000 
1 1 1    5   35    1 o   84.347   2.7628   71.999   4.6594   73.921   6.5862   70.074   6.5926   85.488   3.8521   83.207   3.9616 2.281418 5.525672 
1 1 1    5   35    2 o   98.120   2.6569   97.466   5.2031  104.593   7.3567   90.333   7.3598  101.754   3.6150   94.486   3.8946 7.267441 5.313749 
1 1 1    5   35    3 o  120.020   2.8904  144.670   6.7790  151.884   10.921  140.148   8.6466  122.282   4.4654  117.758   3.6713 4.523010 5.780859 
1 1 1    5   35    4 o   40.570   5.4978   17.024   4.3349   28.315   6.6967   8.8801   5.6872   52.356   6.3954   28.785   8.9444 23.57165 10.99561 
1 1 1    5   35    5 o   30.279   5.9021   9.3324   3.1804   10.957   7.0101   8.9115   3.5688   31.719   9.9453   28.839   6.3584 2.880453 11.80416 
1 1 1    5   35    6 o   63.198   3.3449   39.911   4.1279   44.229   6.7303   37.306   5.2262   65.787   5.1153   60.608   4.3115 5.178783 6.689898 
1 1 1    5   35    7 o   98.952   2.5791   98.934   5.0993  105.211   7.3225   93.023   7.1055  102.015   3.5889   95.890   3.7050 6.124954 5.158271 
1 1 1    5   35    8 o   43.352   3.5191   19.120   3.0335   22.162   4.4301   16.434   4.1624   46.627   4.7506   40.077   5.1931 6.550110 7.038168 
1 1 1    5   35    9 o   68.213   3.2350   48.655   4.2642   53.805   5.5638   41.322   6.6387   72.892   3.8164   63.533   5.2246 9.359161 6.470048 
1 1 1    5   35   10 o   55.504   3.6010   30.827   3.7922   29.418   4.6309   33.697   6.6071   53.798   4.3040   57.210   5.7744 -3.412174 7.201962 
1 1 1    5   35   11 o   91.272   2.9432   84.930   5.2446   83.133   8.3261   86.113   6.7526   90.308   4.6099   92.236   3.6605 -1.928459 5.886435 
1 1 1    5   35   12 o   66.616   2.8865   45.220   3.8168   38.626   5.3609   51.999   5.4354   61.604   4.3511   71.627   3.7942 -10.02344 5.773046 
1 1 1    5   35   13 f   47.867   3.2929   23.492   3.1269   20.000   4.4000   27.054   4.4444   44.188   4.9787   51.546   4.3111 -7.358139 6.585852 
1 1 1    5   35   14 o   19.604   4.9332   3.5826   2.4413   3.5100   3.4504   3.6555   3.4546   19.492   6.9706   19.716   6.9825 -0.2240677 9.866304 
1 1 1    5   35   15 o   72.363   3.2159   55.589   4.4506   45.176   6.9837   62.710   5.7752   66.151   5.2786   78.576   3.6749 -12.42456 6.431870 
1 1 1    5   35   16 o   61.531   3.9650   37.884   4.7743   32.653   6.0364   46.622   7.8023   56.159   5.3744   66.902   5.8311 -10.74304 7.930068 
1 1 1    5   35   17 o   20.188   5.4655   2.9559   3.0695   1.6209   3.9534   4.9822   4.8706   17.571   7.1490   22.805   8.2692 -5.233999 10.93107 
1 1 1    5   35   18 o   66.053   3.0735   45.114   3.9745   46.682   5.1775   42.864   6.2016   67.649   3.8267   64.457   4.8106 3.192192 6.147025 
1 1 1    5   35   19 o   76.139   2.9815   58.967   4.4982   56.191   5.9156   62.771   6.9261   74.129   3.9901   78.148   4.4314 -4.019592 5.963034 
1 1 1    5   35   20 o   43.126   3.5928   19.510   3.0621   21.742   4.2073   16.995   4.4652   45.925   4.5806   40.326   5.5363 5.599052 7.185581 
1 1 1    5   35   21 o   30.895   5.0115   9.1842   3.1736   17.376   5.3784   4.8084   3.9308   40.218   6.6865   21.571   7.4666 18.64723 10.02291 
1 1 1    5   35   22 o   35.792   4.2840   14.231   2.8822   16.168   3.7905   11.577   4.4376   39.445   4.8048   32.139   7.0939 7.305382 8.567910 
1 1 1    5   35   23 o   21.564   6.2035   2.9418   2.7913   2.6353   2.9432   5.6848   8.8040   17.208   6.4023   25.920   10.627 -8.712263 12.40690 
1 1 1    5   35   24 o   59.357   3.0718   36.292   3.5750   35.050   4.5903   38.207   5.6993   58.276   3.9384   60.438   4.7150 -2.162441 6.143504 
1 1 1    5   35   25 f   14.411   4.3446  -0.1760   2.1406  -1.4101   2.6382   2.2023   3.6624   11.399   5.1965   17.422   6.9640 -6.023477 8.689136 
1 1 1    5   35   26 o   46.328   3.3400   22.145   3.0664   19.174   4.0335   26.214   4.7199   42.714   4.7215   49.941   4.7255 -7.226810 6.680049 
1 1 1    5   35   27 o   62.083   3.1157   40.603   3.7875   41.492   4.9220   39.313   5.9305   63.235   3.8919   60.932   4.8665 2.302525 6.231335 
1 1 1    5   35   28 o   15.493   4.5819   1.1313   2.3444   1.1278   3.6846   1.1337   3.0389   16.021   6.7454   14.965   6.2027 1.056281 9.163713 
1 1 1    5   35   29 o   25.039   4.8444   7.0168   2.3962   6.2621   2.9427   8.5018   4.1280   23.386   6.1927   26.692   7.4514 -3.305433 9.688787 
1 1 1    5   35   30 o   80.663   3.6359   67.687   5.8657   67.687   5.8657  ?   ?    80.663   3.6359  ?   ?       ?      ? 
1 1 1    5   35   31 o   45.822   3.7640   23.030   3.2136   23.198   3.9215   22.688   5.6077   46.825   4.1874   44.818   6.2560 2.006119 7.528074 
1 1 1    5   35   32 o   33.089   4.3109   12.459   2.7253   11.348   3.5831   13.984   4.1978   31.455   5.9130   34.722   6.2748 -3.267702 8.621870 
1 1 1    5   35   33 o   35.958   5.7865   0.0000   0.0000  ?   ?    14.500   4.1614  ?   ?    35.958   5.7865      ?      ? 
1 1 1    5   35   34 o   18.469   5.5270   0.5350   2.7661   8.5061   6.7061  -1.0991   3.0364   24.696   9.5425   12.243   5.5794 12.45297 11.05391 
1 1 1    5   35   35 o   22.439   5.7897   6.5995   3.2379   6.0089   6.2848   6.8129   3.7778   21.886   8.9771   22.992   7.3139 -1.106737 11.57935 
1 1 1    5   35   36 o   12.506   4.0785  -1.2172   2.1188  -1.6176   2.5049  -0.2103   3.9723   10.518   4.8976   14.493   6.5232 -3.975213 8.157101 
1 1 1    5   35   37 o   22.640   4.8916   6.8297   2.4919   8.0516   3.3090   5.2292   3.7873   25.168   6.5221   20.112   7.2920 5.055826 9.783163 
1 1 1    5   35   38 o   16.936   4.4747   3.2805   2.0435   3.7435   2.5633   2.4730   3.3852   17.671   6.0359   16.202   6.6075 1.468918 8.949353 
1 1 1    5   36    0 o   42.884   3.6844   19.402   4.3596   19.402   4.3596   19.402   4.3596   42.884   5.2105   42.884   5.2105 -0.000000 0.000000 
1 1 1    5   36    1 o   96.807   2.6521   94.840   5.1329   98.544   7.3242   91.265   7.1955   98.676   3.7112   94.938   3.7896 3.738037 5.304170 
1 1 1    5   36    2 o   25.587   5.2607   7.0298   2.8539   6.7449   4.0902   7.3001   3.9838   25.150   7.5400   26.024   7.3382 -0.8740654 10.52142 
1 1 1    5   36    3 o  133.727   3.0041  179.765   7.7928  174.057   9.8171  189.489   12.813  131.122   3.7435  136.331   4.6993 -5.210068 6.008123 
1 1 1    5   36    4 o   29.944   5.2093   9.2913   3.0356   12.067   4.9941   7.6649   3.8229   33.266   7.6596   26.621   7.0624 6.644989 10.41857 
1 1 1    5   36    5 o  114.983   2.6002  133.681   5.9733  142.612   8.5872  125.308   8.3144  118.722   3.6165  111.243   3.7370 7.479378 5.200436 
1 1 1    5   36    6 o  112.553   2.9180  128.863   6.3898  127.728   10.274  129.580   8.1598  111.943   4.5891  113.162   3.6053 -1.218727 5.835935 
1 1 1    5   36    7 o   75.673   3.2193   59.569   4.7006   53.245   7.4797   63.696   6.0431   72.071   5.1891   79.276   3.8114 -7.204758 6.438502 
1 1 1    5   36    8 o   19.153   5.3287   2.4799   2.9342   2.3897   4.7551   2.5354   3.7287   19.810   7.9283   18.495   7.1219 1.314999 10.65736 
1 1 1    5   36    9 o   88.173   3.2505   79.553   5.7122   76.455   8.3284   82.306   7.8496   86.460   4.8163   89.886   4.3664 -3.425949 6.500940 
1 1 1    5   36   10 o   60.722   3.3933   38.589   3.9922   41.996   5.1992   33.693   6.2316   64.265   4.0451   57.178   5.4493 7.087261 6.786604 
1 1 1    5   36   11 o   51.446   3.4888   26.170   3.4789   31.295   5.8516   23.368   4.3266   55.090   5.3110   47.803   4.5255 7.286537 6.977598 
1 1 1    5   36   12 o   52.399   3.4017   27.918   3.5172   29.957   5.5130   26.519   4.5675   53.904   5.1137   50.893   4.4873 3.011444 6.803381 
1 1 1    5   36   13 o  121.615   2.9347  150.659   7.0006  152.894   11.064  149.167   9.0404  122.125   4.5298  121.105   3.7325 1.019936 5.869401 
1 1 1    5   36   14 o   65.815   3.4512   44.582   4.5410   45.615   6.5346   43.618   6.3150   66.540   4.9103   65.090   4.8510 1.449837 6.902382 
1 1 1    5   36   15 o   37.218   4.1042   14.396   2.9459   11.476   3.9177   18.195   4.4686   32.570   6.2366   41.867   5.3368 -9.296303 8.208334 
1 1 1    5   36   16 o   57.185   3.3979   34.813   3.7373   38.957   4.8734   28.896   5.8232   61.740   3.9467   52.630   5.5323 9.110058 6.795767 
1 1 1    5   36   17 o   48.492   3.5643   24.886   3.3568   27.229   4.4018   21.629   5.1894   51.518   4.2721   45.467   5.7068 6.051212 7.128664 
1 1 1    5   36   18 o   27.777   5.0954   8.5898   2.8733   7.2440   3.9860   10.046   4.1457   25.513   7.3879   30.041   7.0195 -4.528530 10.19087 
1 1 1    5   36   19 o   68.997   3.0841   48.879   4.2008   47.610   5.4871   50.676   6.5297   68.076   4.0301   69.917   4.6696 -1.840141 6.168219 
1 1 1    5   36   20 o   42.155   4.4018   18.876   3.5845   19.182   5.8828   18.695   4.5207   42.086   6.9890   42.223   5.3533 -0.1366005 8.803615 
1 1 1    5   36   21 o   35.143   4.3804   13.475   2.9826   14.146   4.0371   12.669   4.4258   36.595   5.5160   33.692   6.8064 2.902847 8.760866 
1 1 1    5   36   22 o   24.341   4.8544   6.8006   2.6458   9.4637   3.5647   3.5337   3.9482   29.112   6.3004   19.570   7.3870 9.542740 9.708886 
1 1 1    5   36   23 o   21.196   4.8755   4.6471   2.4687   2.6190   3.3487   7.0616   3.6537   17.556   6.7516   24.836   7.0354 -7.280323 9.750917 
1 1 1    5   36   24 o   64.414   3.1772   42.987   4.0457   40.783   5.2806   46.120   6.2953   62.603   4.2176   66.225   4.7529 -3.622730 6.354396 
1 1 1    5   36   25 o   79.911   2.9242   66.470   4.5964   66.524   5.9924   66.391   7.1640   80.240   3.7341   79.582   4.5011 0.6580429 5.848319 
1 1 1    5   36   26 o   59.016   3.2185   36.683   3.7860   35.945   5.1278   37.567   5.6134   58.476   4.3846   59.555   4.7128 -1.079617 6.436986 
1 1 1    5   36   27 o   73.083   3.0626   56.630   4.3925   59.421   5.7847   52.829   6.7505   75.616   3.8250   70.551   4.7841 5.064941 6.125248 
1 1 1    5   36   28 o   49.354   3.6698   26.311   3.6129   28.073   5.0781   24.506   5.1414   51.184   4.9606   47.523   5.4093 3.661118 7.339518 
1 1 1    5   36   29 o   42.055   4.2355   20.706   3.1124   22.366   3.7984   17.315   5.4298   46.064   4.1230   38.046   7.3998 8.017685 8.470911 
1 1 1    5   36   30 o   52.366   5.6811   34.267   4.1280   34.874   4.5498   31.440   9.8172   57.532   3.9541   47.200   10.652 10.33157 11.36212 
1 1 1    5   36   31 o   10.915   3.5264  -0.9154   1.5429  -0.9496   1.8164  -0.8267   2.9242   9.4561   4.3111   12.374   5.5817 -2.918226 7.052712 
1 1 1    5   36   32 o   44.769   3.7407   22.312   3.3158   23.889   4.5148   20.467   4.8855   46.864   4.8170   42.674   5.7243 4.189991 7.481324 
1 1 1    5   36   33 o   21.025   4.8213   5.2179   2.3112   4.0414   3.0063   6.9182   3.6141   18.645   6.5224   23.405   7.1018 -4.760313 9.642516 
1 1 1    5   36   34 o   24.208   4.7340   7.0151   2.3641   5.4596   3.0605   9.3164   3.7226   21.086   6.5632   27.330   6.8239 -6.243931 9.467901 
1 1 1    5   36   35 o   29.662   4.9156   11.829   2.9132   13.635   3.6431   8.6248   4.8517   34.614   5.2625   24.711   8.3041 9.902592 9.831141 
1 1 1    5   36   36 o   14.960   4.8709  -0.5782   3.2890  -2.5094   5.8091   0.3329   3.9901   15.176   7.1743   14.745   6.5903 0.4304523 9.741748 
1 1 1    5   36   37 o   15.919   5.3079  -1.4250   4.2682   1.0512   4.8013 -10.7548   9.3197   16.189   7.2326   15.649   7.7706 0.5406189 10.61571 
1 1 1    5   37    0 o   30.395   7.9161   12.851   6.2760   12.851   6.2760   12.851   6.2760   30.395   11.195   30.395   11.195 -0.000000 0.000000 
1 1 1    5   37    1 o   69.248   3.0050   48.879   4.1563   47.432   5.9748   50.236   5.7855   68.215   4.3794   70.281   4.1160 -2.065353 6.010026 
1 1 1    5   37    2 o   70.125   3.5223   52.119   4.5747   55.495   5.6248   45.520   7.8626   73.954   3.8029   66.296   5.9299 7.658424 7.044573 
1 1 1    5   37    3 o   85.014   3.0846   74.053   5.1285   71.869   8.0808   75.526   6.6362   83.778   4.8227   86.251   3.8471 -2.472778 6.169179 
1 1 1    5   37    4 o   63.328   3.0157   40.898   3.8135   38.128   5.3730   43.709   5.4134   61.129   4.3948   65.527   4.1307 -4.397522 6.031352 
1 1 1    5   37    5 o   39.752   3.7446   16.269   2.9547   19.009   4.2735   13.759   4.0896   43.027   4.9661   36.477   5.6058 6.550556 7.489145 
1 1 1    5   37    6 o   32.051   4.5714   11.043   2.8185   11.730   4.1959   10.478   3.8046   32.933   6.6032   31.169   6.3236 1.763920 9.142802 
1 1 1    5   37    7 o   36.916   4.7105   13.920   3.1652   16.385   5.7602   12.853   3.7884   38.573   7.7393   35.260   5.3721 3.313725 9.421071 
1 1 1    5   37    8 o   56.023   3.6058   31.454   3.9430   36.575   6.4780   28.440   4.9697   59.420   5.4510   52.625   4.7218 6.795574 7.211698 
1 1 1    5   37    9 o   90.599   3.8818   83.614   5.9297   87.969   12.402   82.324   6.7514   91.240   6.7964   89.958   3.7525 1.282372 7.763547 
1 1 1    5   37   10 o   41.258   6.3126   20.309   4.0761   16.603   9.5621   21.132   4.5060   37.240   11.603   45.276   4.9761 -8.036407 12.62521 
1 1 1    5   37   11 o  133.397   4.1589  186.524   10.230  184.089   18.308  187.630   12.336  131.624   6.9545  135.170   4.5631 -3.545349 8.317893 
1 1 1    5   37   12 o   44.943   4.3562   21.039   3.8932   24.391   5.8144   18.316   5.2417   48.202   6.0312   41.684   6.2874 6.518257 8.712477 
1 1 1    5   37   13 o  119.745   3.4551  144.312   7.5006  139.112   8.8352  157.731   14.193  116.769   3.7832  122.721   5.7826 -5.951805 6.910217 
1 1 1    5   37   14 o   43.674   3.7871   19.444   3.2738   16.747   4.2867   23.219   5.0714   40.119   5.3425   47.230   5.3689 -7.111156 7.574142 
1 1 1    5   37   15 o   22.291   5.0571   5.3348   2.5847   6.1777   3.4862   4.3058   3.8518   23.723   6.9221   20.860   7.3743 2.862841 10.11414 
1 1 1    5   37   16 o   38.724   4.2548   15.808   3.1988   13.401   4.2497   18.954   4.8587   35.039   6.2928   42.409   5.7283 -7.370056 8.509602 
1 1 1    5   37   17 o   32.023   4.5410   10.738   2.8394   7.4909   3.6963   15.413   4.4348   25.861   6.9827   38.184   5.8072 -12.32280 9.081907 
1 1 1    5   37   18 o   53.843   3.2756   29.605   3.4660   27.711   4.4480   32.532   5.5304   51.822   4.2916   55.865   4.9497 -4.043247 6.551170 
1 1 1    5   37   19 o   37.710   5.1661   16.973   3.6587   11.590   5.7659   20.602   4.7339   31.226   8.8356   44.194   5.3558 -12.96825 10.33212 
1 1 1    5   37   20 o   20.952   5.0781   4.6532   2.5768   4.0699   3.6192   5.2528   3.6695   20.017   7.1410   21.888   7.2218 -1.870794 10.15621 
1 1 1    5   37   21 o   56.415   3.3576   32.655   3.7428   27.115   4.9074   40.360   5.7871   50.776   4.8323   62.053   4.6630 -11.27671 6.715275 
1 1 1    5   37   22 f   19.642   4.8152   3.6212   2.3364   2.0137   3.0130   6.0457   3.7003   16.215   6.3685   23.069   7.2241 -6.854252 9.630389 
1 1 1    5   37   23 o   40.846   4.0224   17.899   3.2747   15.988   4.5105   20.030   4.7619   38.456   5.8644   43.236   5.5069 -4.779884 8.044746 
1 1 1    5   37   24 o   29.250   4.6893   9.7330   2.6756   8.4376   3.5847   11.362   4.0202   27.011   6.6674   31.489   6.5958 -4.477705 9.378580 
1 1 1    5   37   25 o   35.596   4.3129   14.223   2.9516   17.026   4.1625   11.389   4.1860   39.840   5.2240   31.353   6.8639 8.486633 8.625763 
1 1 1    5   37   26 o   27.903   4.4760   9.3211   2.6437   13.592   3.5996   4.3192   3.8954   35.606   5.0548   20.201   7.3883 15.40541 8.951959 
1 1 1    5   37   27 o   66.915   3.6406   47.698   4.6078   46.151   5.6390   50.805   7.9933   66.103   4.2653   67.728   5.9010 -1.625031 7.281147 
1 1 1    5   37   28 o   61.853   3.9109   42.412   4.7603   44.092   6.3024   40.179   7.2635   63.872   4.9336   59.834   6.0697 4.037777 7.821870 
1 1 1    5   37   29 o   18.330   5.8941   0.7766   2.9868   0.4982   3.1501   3.2546   9.3980   14.172   6.1101   22.489   10.081 -8.316662 11.78816 
1 1 1    5   37   30 o   17.005   4.6914   1.8980   2.3171   0.1687   2.8990   4.9572   3.8558   13.327   5.8051   20.683   7.3715 -7.355433 9.382824 
1 1 1    5   37   31 o   28.417   3.9982   8.5095   2.1965   5.4659   2.7516   13.855   3.6466   21.443   6.1154   35.390   5.1520 -13.94740 7.996322 
1 1 1    5   37   32 o   28.932   4.2010   10.030   2.3544   10.988   3.1037   8.7318   3.6132   31.450   4.9344   26.415   6.8003 5.034908 8.401951 
1 1 1    5   37   33 o   54.967   5.1325   30.892   4.1591   27.970   4.4952   48.268   10.963   50.740   4.4296   59.193   9.2600 -8.452961 10.26496 
1 1 1    5   37   34 o   61.717   4.6599   41.968   4.4748   39.088   4.9337   55.326   10.625   59.888   4.1191   63.546   8.3601 -3.658630 9.319801 
1 1 1    5   37   35 o   41.775   5.9988   15.755   3.6328   11.885   3.8850   42.695   10.250   30.838   6.5021   52.713   10.083 -21.87498 11.99756 
1 1 1    5   37   36 o   22.825   6.4247   5.4533   2.8615   4.5191   2.9956   15.191   9.6715   18.916   6.5210   26.733   11.072 -7.816437 12.84949 
1 1 1    5   38    0 o   29.006   6.3988   10.860   4.5893   10.860   4.5893   10.860   4.5893   29.006   9.0493   29.006   9.0493 -0.000000 0.000000 
1 1 1    5   38    1 o   63.323   3.5735   40.023   4.3631   36.617   5.3985   46.436   7.4091   59.761   4.5167   66.884   5.5388 -7.122822 7.146927 
1 1 1    5   38    2 o   83.040   4.0926   71.480   6.5856   73.245   10.768   70.426   8.3236   83.452   6.4519   82.627   5.0368 0.8241501 8.185138 
1 1 1    5   38    3 o   72.248   3.2964   52.268   4.5949   58.706   7.7504   48.780   5.7057   75.385   5.1405   69.110   4.1280 6.274643 6.592824 
1 1 1    5   38    4 o   21.958   5.6241   3.2893   3.1626   8.1631   5.5105   0.8954   3.8620   27.308   8.8482   16.609   6.9449 10.69817 11.24820 
1 1 1    5   38    5 o   22.191   5.7499   4.5838   3.3507   3.9144   4.6923   5.2803   4.7863   21.283   8.0474   23.099   8.2149 -1.815790 11.49977 
1 1 1    5   38    6 o   78.705   3.1074   63.891   4.7411   61.944   7.6422   65.109   6.0451   77.470   4.9323   79.939   3.7811 -2.469353 6.214867 
1 1 1    5   38    7 o   79.238   2.7907   64.180   4.4124   69.454   6.2651   58.990   6.2152   82.533   3.7955   75.943   4.0921 6.589752 5.581313 
1 1 1    5   38    8 o   37.057   4.0213   14.389   2.9724   13.630   4.2790   15.096   4.1319   36.039   5.9366   38.076   5.4260 -2.036484 8.042681 
1 1 1    5   38    9 o   30.176   5.4010   10.370   3.2711   11.559   4.3333   8.7941   4.9875   32.379   6.8966   27.973   8.3138 4.406219 10.80197 
1 1 1    5   38   10 o   30.297   5.8771   10.469   3.4441   10.767   4.0333   9.6642   6.6180   31.320   6.6408   29.274   9.6985 2.045761 11.75420 
1 1 1    5   38   11 o   45.519   5.1046   23.375   3.9012   24.363   4.5759   20.746   7.4642   48.584   4.7093   42.453   9.0582 6.130951 10.20919 
1 1 1    5   38   12 o   82.230   3.5868   70.403   5.3977   70.565   6.4632   70.031   9.8135   83.035   3.8918   81.426   6.0260 1.608406 7.173513 
1 1 1    5   38   13 o   29.667   5.6491   10.348   3.3122   8.6356   6.0373   11.086   3.9616   27.612   9.2633   31.721   6.4684 -4.109398 11.29817 
1 1 1    5   38   14 o   59.998   3.7886   38.540   4.3104   34.917   7.1344   40.623   5.4092   57.239   6.2322   62.757   4.3096 -5.518444 7.577152 
1 1 1    5   38   15 o  103.393   3.3674  111.811   6.9086  102.110   10.107  120.321   9.4653   98.859   5.1117  107.926   4.3851 -9.066978 6.734841 
1 1 1    5   38   16 o   36.139   5.1095   13.918   3.5910   19.087   5.7235   10.563   4.6115   41.921   6.8265   30.357   7.6045 11.56425 10.21909 
1 1 1    5   38   17 o   82.758   2.9539   69.814   4.8171   64.947   6.2164   77.130   7.6210   79.373   3.9160   86.142   4.4235 -6.769066 5.907774 
1 1 1    5   38   18 o   40.429   4.8594   18.970   3.6693   12.975   5.3991   24.115   5.0019   33.131   8.1851   47.727   5.2402 -14.59505 9.718856 
1 1 1    5   38   19 o   53.135   3.5428   29.523   3.7419   25.557   5.0349   34.416   5.5925   49.123   5.1248   57.146   4.8932 -8.022846 7.085682 
1 1 1    5   38   20 o   83.645   5.2087   87.042   6.2916   92.812   7.0299   63.817   14.103   94.863   3.7053   72.428   9.7362 22.43541 10.41743 
1 1 1    5   38   21 o   57.903   3.1855   35.081   3.6698   34.466   4.9281   35.846   5.4983   57.460   4.2882   58.346   4.7118 -0.8855324 6.371059 
1 1 1    5   38   22 o   16.519   4.6872   1.5622   2.4245  -0.0972   3.2731   3.5798   3.6090   14.015   6.1358   19.023   7.0873 -5.007817 9.374322 
1 1 1    5   38   23 o   67.531   3.1349   47.849   4.1611   47.221   5.3985   48.768   6.5312   67.291   4.0113   67.771   4.8186 -0.4792633 6.269766 
1 1 1    5   38   24 f   90.392   2.9627   86.503   5.2617   90.849   6.9486   80.661   8.0560   93.530   3.7146   87.253   4.6165 6.276558 5.925390 
1 1 1    5   38   25 o   20.788   5.2878   4.2754   2.8015   2.5145   3.5676   7.1082   4.5249   17.360   6.8945   24.217   8.0195 -6.856203 10.57570 
1 1 1    5   38   26 o   10.789   3.5757  -2.6810   1.9663  -4.2845   2.6976  -0.8634   2.8721   9.2996   4.5279   12.278   5.5353 -2.978164 7.151334 
1 1 1    5   38   27 f   18.395   5.0327   3.0153   2.7192   1.2041   3.7383   5.0503   3.9625   15.882   6.7455   20.909   7.4707 -5.027444 10.06549 
1 1 1    5   38   28 o   25.807   6.6428   7.7858   3.5740   7.3315   3.8549   10.567   9.5367   24.437   7.3186   27.178   11.088 -2.740837 13.28566 
1 1 1    5   38   29 o   31.906   6.9417   12.965   4.5026   10.167   5.3152   20.074   8.4727   27.548   8.6644   36.264   10.848 -8.715855 13.88342 
1 1 1    5   38   30 o   33.599   6.1366   16.811   3.4178   17.290   3.6204   12.888   10.362   39.851   4.5425   27.348   11.402 12.50286 12.27312 
1 1 1    5   38   31 o   30.060   6.6375   11.161   3.2601   10.418   3.4355   17.884   10.333   29.595   6.0135   30.526   11.835 -0.9309521 13.27502 
1 1 1    5   38   32 o   46.552   6.0780   24.218   3.6718   22.511   3.9096   36.980   10.692   45.516   4.2947   47.588   11.372 -2.071266 12.15606 
1 1 1    5   38   33 o   23.254   5.8330   7.2969   2.9210   7.2199   3.1413   7.7890   7.9412   23.864   6.4344   22.645   9.7311 1.218285 11.66600 
1 1 1    5   38   34 o   11.469   3.7367  -1.3082   2.0186  -0.0934   2.5575  -3.3155   3.2875   12.009   5.3269   10.929   5.2417 1.080155 7.473371 
1 1 1    5   38   35 f   16.931   4.6894   3.1981   2.2563   2.8131   2.8697   3.8215   3.6517   16.029   6.2322   17.832   7.0088 -1.803522 9.378894 
1 1 1    5   39    0 o  121.693   3.4154  151.223   11.716  151.223   11.716  151.223   11.716  121.693   4.8301  121.693   4.8301 -0.000000 0.000000 
1 1 1    5   39    1 o   47.230   5.5853   23.144   4.8494   28.950   8.7533   20.572   5.8251   50.448   8.9992   44.011   6.6177 6.437096 11.17054 
1 1 1    5   39    2 o   80.353   3.5385   67.280   5.5915   69.462   7.3509   64.285   8.6135   82.186   4.4721   78.520   5.4849 3.666420 7.076983 
1 1 1    5   39    3 o  101.123   3.0605  103.005   6.0731   95.396   7.7563  115.060   9.7632   96.571   4.0159  105.676   4.6194 -9.105110 6.120955 
1 1 1    5   39    4 o   34.177   5.6659   13.692   3.7026   15.078   4.4677   10.653   6.6164   37.902   5.8938   30.451   9.6784 7.450504 11.33174 
1 1 1    5   39    5 o   23.805   5.7044   5.5830   3.9072   9.8824   4.6862  -4.2211   7.0766   29.612   7.8026   17.999   8.3234 11.61269 11.40875 
1 1 1    5   39    6 f   40.747   5.7485   18.221   4.1627   17.820   4.9043   19.253   7.8727   41.139   5.9607   40.355   9.8312 0.7837372 11.49702 
1 1 1    5   39    7 o   23.059   7.3103   5.7751   3.7765   5.7751   3.7765  ?   ?    23.059   7.3103  ?   ?       ?      ? 
1 1 1    5   39    8 o   32.418   5.3303   13.134   3.4541   16.176   4.2067   6.8403   6.0513   39.314   5.3502   25.522   9.2208 13.79163 10.66060 
1 1 1    5   39    9 o   50.423   3.4822   26.516   3.5011   25.594   5.0934   27.341   4.8203   49.500   5.1449   51.346   4.6940 -1.845921 6.964423 
1 1 1    5   39   10 o   57.074   3.1489   33.694   3.5878   36.136   5.0902   31.283   5.0576   59.194   4.2996   54.954   4.6017 4.239548 6.297790 
1 1 1    5   39   11 o   30.706   4.8601   10.441   2.9242   8.3023   3.9903   12.921   4.2976   27.140   7.2224   34.272   6.5052 -7.131950 9.720175 
1 1 1    5   39   12 o   27.152   5.3873   8.3238   3.0068   8.0248   3.9015   8.7612   4.7186   26.663   7.1626   27.641   8.0493 -0.9774189 10.77468 
1 1 1    5   39   13 o   71.541   3.0929   52.153   4.3791   47.165   5.7108   59.273   6.8224   67.541   4.2276   75.541   4.5157 -8.000153 6.185806 
1 1 1    5   39   14 o   35.857   4.4245   13.888   3.0895   12.066   4.1455   16.164   4.6335   32.886   6.5349   38.828   5.9667 -5.941582 8.849059 
1 1 1    5   39   15 o   31.463   4.7264   12.132   2.9898   16.771   3.9289   5.7510   4.6083   39.937   4.9189   22.988   8.0722 16.94892 9.452854 
1 1 1    5   39   16 f   22.367   5.4780   5.2778   2.9102   4.5727   3.6594   6.4912   4.8005   20.732   7.2015   24.002   8.2568 -3.270302 10.95609 
1 1 1    5   39   17 o   43.358   4.5615   20.647   3.8977   20.126   5.9776   21.033   5.1409   42.529   7.0277   44.187   5.8172 -1.658607 9.122934 
1 1 1    5   39   18 o   33.221   5.6754   13.467   3.8058   9.6415   5.6642   16.616   5.1385   28.193   8.9543   38.249   6.9757 -10.05642 11.35075 
1 1 1    5   39   19 o   33.786   5.2731   14.133   3.5751   8.5511   5.5193   18.168   4.6927   26.588   8.8570   40.984   5.7250 -14.39624 10.54616 
1 1 1    5   39   20 o   71.538   3.5974   54.245   5.1250   60.782   7.6660   48.962   6.8914   75.406   5.0832   67.670   5.0919 7.735542 7.194891 
1 1 1    5   39   21 o   24.608   6.0549   7.4226   3.5161   8.4681   3.8719   2.5055   8.3969   26.849   7.1005   22.367   9.8097 4.482420 12.10974 
1 1 1    5   39   22 o   53.543   5.6217   30.278   4.3485   28.469   4.7404   39.881   10.923   51.856   4.5708   55.230   10.272 -3.373997 11.24348 
1 1 1    5   39   23 o   29.508   8.7512   11.134   5.5302   11.134   5.5302  ?   ?    29.508   8.7512  ?   ?       ?      ? 
1 1 1    5   39   24 o   43.520   5.8458   21.038   5.0881   21.038   5.0881  ?   ?    43.520   5.8458  ?   ?       ?      ? 
1 1 1    5   39   25 o   63.454   4.8646   39.429   5.2770   33.233   5.9177   63.488   11.661   54.965   5.3831   71.942   8.1044 -16.97689 9.729278 
1 1 1    5   39   26 o   24.522   6.7180   5.5187   3.4501   4.3393   3.7041   13.246   9.4808   19.763   7.2069   29.282   11.340 -9.518469 13.43597 
1 1 1    5   39   27 o   21.480   5.8734   5.3797   3.2494   6.2198   3.4677  -0.6703   9.3055   22.641   6.9740   20.318   9.4526 2.323797 11.74681 
1 1 1    5   39   28 o   41.352   6.5322   23.341   3.9649   23.272   4.2819   23.756   10.501   46.248   4.6293   36.456   12.217 9.791794 13.06440 
1 1 1    5   39   29 o   48.022   3.8127   26.043   3.6450   25.187   4.8985   27.106   5.4562   47.367   5.1707   48.677   5.6045 -1.309402 7.625438 
1 1 1    5   39   30 o   15.075   4.3151   1.7828   1.9999   1.5467   2.6174   2.1140   3.1000   14.361   5.8260   15.789   6.3670 -1.427999 8.630227 
1 1 1    5   39   31 o   24.163   4.8403   6.7160   2.4893   4.0105   3.0926   11.694   4.1950   18.285   6.5933   30.040   7.0883 -11.75580 9.680632 
1 1 1    5   39   32 f   32.189   4.3313   12.608   2.6008   12.776   3.2461   12.307   4.3462   33.716   4.8139   30.662   7.2019 3.054255 8.662601 
1 1 1    5   39   33 o   17.574   4.5921   2.8839   2.0712   1.3759   2.5027   6.1617   3.6897   13.691   5.6486   21.458   7.2417 -7.767476 9.184139 
1 1 1    5   40    0 o   33.400   9.5353   17.146   8.7532   17.146   8.7532   17.146   8.7532   33.400   13.485   33.400   13.485 -0.000000 0.000000 
1 1 1    5   40    1 o  131.466   3.2680  179.068   8.5922  180.732   12.225  177.443   12.079  132.063   4.6285  130.869   4.6148 1.193878 6.536003 
1 1 1    5   40    2 o   49.454   4.2256   25.766   4.1279   24.877   5.3944   27.023   6.4121   48.626   5.5468   50.282   6.3762 -1.655674 8.451219 
1 1 1    5   40    3 o   30.089   5.2651   10.100   3.1503   8.5044   4.2123   12.124   4.7457   27.408   7.4784   32.770   7.4134 -5.361683 10.53018 
1 1 1    5   40    4 o   18.732   5.3419   1.8308   3.1602  -0.2037   4.3070   4.2034   4.6512   16.139   7.0522   21.325   8.0257 -5.186590 10.68390 
1 1 1    5   40    5 o   94.032   3.0857   91.644   5.7122   93.490   7.4989   89.093   8.8166   95.444   3.9284   92.619   4.7596 2.824562 6.171378 
1 1 1    5   40    6 o   27.121   5.4053   8.1411   3.3930   12.959   4.7651   3.1856   4.8326   33.951   7.2325   20.291   8.0350 13.65974 10.81065 
1 1 1    5   40    7 o   51.078   4.8612   27.171   4.6584   18.825   5.9809   40.043   7.4275   40.848   7.6046   61.307   6.0577 -20.45818 9.722439 
1 1 1    5   40    8 o   57.275   3.8793   33.823   4.1998   32.190   5.1124   37.211   7.3655   55.654   4.5930   58.896   6.2529 -3.241962 7.758508 
1 1 1    5   40    9 o   75.005   3.3345   57.551   4.8525   54.169   6.0871   63.448   8.0370   72.360   4.2061   77.650   5.1752 -5.289276 6.668903 
1 1 1    5   40   10 o   31.540   5.6147   11.118   3.3276   10.290   3.9829   13.032   6.0554   30.193   6.7647   32.888   8.9633 -2.694719 11.22948 
1 1 1    5   40   11 f   21.365   5.6204   4.4381   2.9706   4.4050   3.4740   4.5284   5.7294   20.417   7.0240   22.313   8.7761 -1.895260 11.24085 
1 1 1    5   40   12 o   40.015   4.7158   16.300   3.5409   12.998   4.2990   23.267   6.2441   34.055   6.5455   45.976   6.7907 -11.92078 9.431666 
1 1 1    5   40   13 f   54.004   4.5002   30.496   4.8605   30.496   4.8605  ?   ?    54.004   4.5002  ?   ?       ?      ? 
1 1 1    5   40   14 o   21.094   6.2552   2.8504   3.2721   2.6457   3.5093   4.2124   9.0526   17.766   6.8952   24.423   10.439 -6.656128 12.51036 
1 1 1    5   40   15 o   53.677   5.1294   27.054   4.4409   23.791   4.8868   42.522   10.641   47.347   5.1607   60.007   8.8663 -12.65989 10.25887 
1 1 1    5   40   16 o   36.874   5.7437   19.479   4.8403   28.079   5.9753   3.0662   8.2547   50.887   5.8711   22.860   9.8738 28.02711 11.48750 
1 1 1    5   40   17 f   55.076   5.5565   37.619   4.4946   39.416   5.0648   30.956   9.7506   61.417   4.1233   48.734   10.320 12.68286 11.11298 
1 1 1    5   40   18 f   91.835   3.9843   86.804   6.1828   82.818   7.0134  100.703   13.098   89.186   3.9319   94.485   6.9311 -5.298828 7.968677 
1 1 1    5   40   19 o   80.728   4.0485   66.993   5.5510   63.529   6.3040   78.947   11.712   77.998   4.0412   83.458   7.0165 -5.460266 8.097033 
1 1 1    5   40   20 o   75.509   4.4735   58.834   5.3841   55.770   5.9745   72.079   12.422   72.937   4.0956   78.080   7.9545 -5.142639 8.946960 
1 1 1    5   40   21 o   55.659   9.0735   38.856   10.100   38.856   10.100  ?   ?    55.659   9.0735  ?   ?       ?      ? 
1 1 1    5   40   22 o   39.902   6.2426   22.993   4.9680   12.648   8.5027   28.355   6.1216   29.511   10.901   50.293   6.0859 -20.78143 12.48519 
1 1 1    5   40   23 o   30.475   5.7701   13.317   3.9621   5.7457   7.7082   16.035   4.6190   23.280   9.7769   37.669   6.1310 -14.38888 11.54019 
1 1 1    5   40   24 o   19.586   5.4880   3.1331   3.0755   6.3420   5.3181   1.5205   3.7699   22.918   8.5903   16.254   6.8322 6.664188 10.97601 
1 1 1    5   40   25 o   51.091   3.4668   28.840   3.4588   31.447   4.5898   25.414   5.2617   54.338   4.2234   47.843   5.4989 6.494595 6.933659 
1 1 1    5   40   26 o   27.881   6.3728   10.242   3.5472   9.9619   3.9025   11.571   8.5085   28.462   6.9142   27.299   10.707 1.162811 12.74560 
1 1 1    5   40   27 o   31.139   4.7504   12.027   2.8481   12.556   3.7595   11.315   4.3634   32.589   5.9922   29.689   7.3727 2.899668 9.500709 
1 1 1    5   40   28 o   50.630   3.7610   28.784   3.8027   30.083   5.5663   27.647   5.2074   51.621   5.3915   49.639   5.2452 1.982071 7.522031 
1 1 1    5   40   29 o   19.895   5.3194   4.6567   3.4165  -3.4162   6.5638   7.6566   4.0012   15.793   7.5340   23.998   7.5115 -8.205108 10.63873 
1 1 1    5   40   30 o   18.787   4.6418   4.3908   2.1977   5.2676   2.8889   3.1863   3.3861   20.441   6.3795   17.134   6.7444 3.307722 9.283561 
1 1 1    5   40   31 o   33.942   4.4132   13.655   2.8997   10.800   3.7968   17.651   4.4919   29.209   6.6468   38.674   5.8073 -9.465231 8.826386 
1 1 1    5   40   32 o   44.732   3.6711   23.120   3.2511   22.409   4.2875   24.080   4.9868   44.340   4.8348   45.124   5.5257 -0.7837143 7.342254 
1 1 1    5   41    0 o   59.061   3.9368   36.870   6.4678   36.870   6.4678   36.870   6.4678   59.061   5.5675   59.061   5.5675 -0.000000 0.000000 
1 1 1    5   41    1 o   27.309   5.7153   8.2834   4.1411  -0.6663   6.3354   14.960   5.4719   18.679   8.3275   35.940   7.8301 -17.26082 11.43058 
1 1 1    5   41    2 o   43.921   5.0739   21.593   4.3273   22.204   5.8721   20.867   6.4016   45.202   6.4953   42.639   7.7966 2.563251 10.14770 
1 1 1    5   41    3 o   40.013   5.7119   19.127   4.3837   22.099   5.7338   14.944   6.8009   45.162   6.3481   34.864   9.4977 10.29838 11.42386 
1 1 1    5   41    4 o   18.623   5.3172   2.2879   3.1046   3.5831   4.3832   0.9840   4.3980   20.035   7.7203   17.210   7.3134 2.824423 10.63433 
1 1 1    5   41    5 o   29.256   5.8601   10.181   3.6306   8.3657   5.2279   11.872   5.0458   26.705   8.6148   31.807   7.9465 -5.102173 11.72019 
1 1 1    5   41    6 o   24.049   5.9285   6.3923   3.4621   6.7508   5.4610   6.1514   4.4767   24.619   8.7729   23.478   7.9766 1.140745 11.85707 
1 1 1    5   41    7 o   38.423   4.8248   16.574   3.5916   15.280   5.2835   17.687   4.8970   36.393   7.5153   40.454   6.0525 -4.061295 9.649504 
1 1 1    5   41    8 o   61.071   3.4600   39.790   4.1650   34.430   6.1126   44.436   5.6906   56.861   5.3750   65.282   4.3585 -8.420589 6.920064 
1 1 1    5   41    9 o   55.333   3.5727   32.325   3.9374   33.190   5.8685   31.617   5.3100   55.883   5.2507   54.783   4.8464 1.100357 7.145489 
1 1 1    5   41   10 o   19.690   5.3364   3.5217   2.9469   4.2067   4.2370   2.8799   4.1015   20.600   7.6783   18.780   7.4131 1.819365 10.67285 
1 1 1    5   41   11 f   59.155   3.6617   38.284   4.1756   30.342   6.3088   44.475   5.5702   52.969   5.9551   65.341   4.2624 -12.37201 7.323397 
1 1 1    5   41   12 o   87.405   2.8634   79.292   4.9992   73.967   6.9615   84.963   7.1836   84.313   4.1283   90.496   3.9690 -6.183022 5.726804 
1 1 1    5   41   13 o   34.089   4.6855   12.921   3.1190   10.085   4.1878   16.454   4.6742   29.364   7.1807   38.815   6.0212 -9.450617 9.371082 
1 1 1    5   41   14 o   29.388   5.6193   10.139   3.3043   9.0226   4.1781   12.002   5.3992   27.571   7.4148   31.205   8.4455 -3.634188 11.23853 
1 1 1    5   41   15 o   29.539   5.4379   9.7004   3.3206   15.474   5.3332   6.0455   4.2434   36.159   7.6139   22.919   7.7661 13.23994 10.87577 
1 1 1    5   41   16 o   48.391   3.7917   26.081   3.5036   29.501   4.5650   21.179   5.4652   53.005   4.3062   43.777   6.2421 9.227257 7.583326 
1 1 1    5   41   17 f   25.516   5.0309   7.8910   2.7119   9.1532   3.5245   6.0591   4.2459   28.202   6.3947   22.830   7.7683 5.372135 10.06176 
1 1 1    5   41   18 o   44.944   4.6679   22.878   4.0142   17.736   5.4834   28.816   5.8924   38.698   7.3505   51.189   5.7555 -12.49125 9.335738 
1 1 1    5   41   19 o   40.722   5.1017   19.116   4.0226   15.400   5.3265   24.047   6.1367   35.559   7.7067   45.884   6.6871 -10.32544 10.20349 
1 1 1    5   41   20 o   25.326   5.7744   8.3421   3.5311   10.384   4.4284   4.7779   5.8510   29.035   7.5548   21.617   8.7349 7.417450 11.54876 
1 1 1    5   41   21 o   26.076   5.6374   8.6330   3.2434   7.4648   4.6826   9.7103   4.4967   24.354   8.1580   27.798   7.7826 -3.444073 11.27486 
1 1 1    5   41   22 o   48.659   4.0516   26.328   3.9230   25.581   5.2652   27.260   5.8820   48.107   5.4723   49.211   5.9763 -1.103924 8.103228 
1 1 1    5   41   23 o   54.327   3.8963   32.825   4.2163   33.048   5.7360   32.564   6.2188   54.794   5.2341   53.860   5.7732 0.9340134 7.792667 
1 1 1    5   41   24 o   16.228   4.9836   0.5573   3.0338  -1.2939   4.0204   3.0057   4.6235   13.934   6.3743   18.523   7.6624 -4.589458 9.967209 
1 1 1    5   41   25 o   24.249   7.2157   7.5701   5.7301   4.5540   7.1161   13.132   9.6637   21.097   9.1408   27.400   11.167 -6.302305 14.43137 
1 1 1    5   41   26 o   23.138   5.9459   7.3634   3.9002   2.3123   6.9301   9.7050   4.7183   19.479   8.6962   26.796   8.1113 -7.316910 11.89188 
1 1 1    5   41   27 f   27.896   6.2774   8.6228   3.6982   19.374   7.3444   4.9708   4.2804   35.604   9.9391   20.188   7.6705 15.41626 12.55478 
1 1 1    5   41   28 o   25.845   6.2385   10.505   3.8811   8.3592   8.3280   11.100   4.3865   23.041   9.9343   28.650   7.5490 -5.609018 12.47710 
1 1 1    5   41   29 o   42.827   4.6907   23.059   3.7809   26.616   5.1238   18.808   5.6024   48.090   5.3273   37.563   7.7221 10.52660 9.381416 
1 1 1    5   41   30 o   18.459   4.9104   4.1185   2.5292   5.3900   3.5024   2.7328   3.6564   20.258   7.0445   16.659   6.8426 3.599506 9.820730 
1 1 1    5   42    0 o   20.001   7.5060   6.7190   5.6567   6.7190   5.6567   6.7190   5.6567   20.001   10.615   20.001   10.615 -0.000000 0.000000 
1 1 1    5   42    1 f   29.375   6.0941   10.644   3.9918   7.0208   6.0530   13.432   5.3101   25.045   9.2050   33.705   7.9889 -8.659924 12.18826 
1 1 1    5   42    2 o   26.724   7.0845   6.1060   4.2010   14.074   9.7328   4.2816   4.6572   32.421   11.696   21.028   7.9977 11.39288 14.16892 
1 1 1    5   42    3 o   66.701   3.3331   46.734   4.4343   46.521   6.0497   46.981   6.5188   66.655   4.5380   66.747   4.8832 -0.9200287E-01 6.666293 
1 1 1    5   42    4 o   22.000   5.8208   4.9656   3.4405   5.5168   4.4204   4.1186   5.4796   22.464   7.9041   21.535   8.5470 0.9291019 11.64162 
1 1 1    5   42    5 o   47.145   3.9263   24.021   3.6462   28.246   5.1264   19.695   5.1871   51.698   4.9580   42.591   6.0895 9.107094 7.852641 
1 1 1    5   42    6 o   54.082   3.6175   31.288   3.8601   25.818   5.4752   36.692   5.4429   49.046   5.5817   59.118   4.6034 -10.07243 7.235100 
1 1 1    5   42    7 o   39.862   4.7810   18.067   3.5462   9.7865   4.8211   27.829   5.2346   28.572   8.0777   51.152   5.1168 -22.57951 9.561920 
1 1 1    5   42    8 o   53.765   3.4194   30.472   3.6670   27.722   5.0068   33.654   5.3857   51.123   4.8968   56.408   4.7739 -5.284916 6.838727 
1 1 1    5   42    9 o   27.031   5.7345   8.9989   3.3164   9.6740   4.0522   7.6295   5.7714   28.743   7.0849   25.318   9.0191 3.425472 11.46907 
1 1 1    5   42   10 o   67.365   3.0438   47.526   4.0640   39.605   5.6017   56.329   5.9051   61.245   4.5732   73.485   4.0179 -12.23984 6.087505 
1 1 1    5   42   11 o   25.597   5.0347   7.5414   2.8148   4.5158   3.8892   10.869   4.0790   20.561   7.3958   30.633   6.8334 -10.07256 10.06948 
1 1 1    5   42   12 f   41.831   4.3798   19.401   3.6318   20.478   4.9324   18.127   5.3674   43.416   5.6804   40.247   6.6682 3.168983 8.759639 
1 1 1    5   42   13 o   42.030   4.3505   19.556   3.6437   20.437   5.0369   18.589   5.2775   43.231   5.8256   40.829   6.4629 2.401726 8.700964 
1 1 1    5   42   14 o   27.378   6.1932   8.6444   3.5949   12.161   6.5296   7.1149   4.3063   30.394   9.6101   24.362   7.8147 6.032734 12.38645 
1 1 1    5   42   15 o   25.544   6.0872   7.9142   3.7100   10.187   5.5449   6.0723   4.9919   28.196   8.8460   22.893   8.3646 5.302277 12.17449 
1 1 1    5   42   16 o   35.706   5.6966   16.028   3.9208   14.437   6.2158   17.080   5.0528   33.203   9.0954   38.209   6.8613 -5.006603 11.39315 
1 1 1    5   42   17 o   16.964   5.1793   1.1021   3.1889   1.4415   4.8043   0.8349   4.2635   17.591   7.5644   16.337   7.0768 1.253576 10.35864 
1 1 1    5   42   18 f   16.804   4.9057   0.7360   3.0082   4.6728   4.1133  -3.7907   4.4108   20.458   7.5773   13.150   6.2329 7.308677 9.811482 
1 1 1    5   42   19 o   32.450   5.3809   13.016   3.4300   12.768   4.7033   13.297   5.0131   32.258   7.4372   32.642   7.7785 -0.3840904 10.76184 
1 1 1    5   42   20 o   27.275   5.5655   9.4921   3.3761   6.1730   4.8635   12.579   4.6901   22.593   8.2562   31.957   7.4657 -9.363951 11.13110 
1 1 1    5   42   21 o   23.404   5.7190   6.9658   3.3287   5.3050   5.0219   8.2673   4.4456   21.410   8.2608   25.398   7.9112 -3.988436 11.43801 
1 1 1    5   42   22 o   23.883   5.4049   6.6500   3.0591   3.5115   3.9749   11.209   4.7908   18.509   7.3005   29.257   7.9721 -10.74705 10.80978 
1 1 1    5   42   23 o   13.049   4.3426  -2.7514   2.9401  -4.2238   4.3725  -1.5363   3.9722   12.570   6.0328   13.527   6.2480 -0.9569578 8.685122 
1 1 1    5   42   24 o   18.007   5.8018   1.1507   3.2634   0.9140   3.4887   2.8076   9.2307   14.886   6.4242   21.129   9.6631 -6.243211 11.60367 
1 1 1    5   42   25 o   34.419   5.0242   17.111   3.2470   20.877   3.9459   9.2117   5.7143   43.648   4.5201   25.190   8.9743 18.45836 10.04831 
1 1 1    5   42   26 o   22.275   5.7134   6.1180   3.3316   3.2438   4.2382   10.767   5.3901   17.788   7.3460   26.761   8.7527 -8.972412 11.42687 
1 1 1    5   42   27 o   15.241   4.6915   1.0464   2.6542   0.3188   3.4920   2.0418   4.0844   14.047   6.2285   16.434   7.0176 -2.387038 9.382987 
1 1 1    5   42   28 o   13.594   4.4599  -1.4757   2.8969  -0.4796   4.4048  -2.2349   3.8456   14.611   6.6793   12.577   5.9116 2.034018 8.919703 
1 1 1    5   43    0 o   8.3884   4.2824  -6.1785   4.5819  -6.1785   4.5819  -6.1785   4.5819   8.3884   6.0562   8.3884   6.0562 -0.000000 0.000000 
1 1 1    5   43    1 o   35.540   5.7126   15.103   3.9705   12.811   5.3751   17.856   5.8905   32.366   8.2718   38.715   7.8811 -6.348785 11.42516 
1 1 1    5   43    2 o   45.406   5.2634   24.080   4.5274   17.534   6.3351   30.913   6.4726   37.788   8.5768   53.025   6.1034 -15.23705 10.52680 
1 1 1    5   43    3 o   62.154   3.9830   41.041   4.8772   46.990   7.7480   37.136   6.2768   65.564   5.9088   58.744   5.3425 6.819618 7.965912 
1 1 1    5   43    4 o   60.884   4.2329   40.822   5.1088   35.567   7.2902   45.893   7.1614   56.593   6.4409   65.174   5.4941 -8.581696 8.465840 
1 1 1    5   43    5 o   39.795   5.4106   19.652   4.0628   13.276   6.2653   24.279   5.3370   32.280   9.2349   47.310   5.6404 -15.03013 10.82116 
1 1 1    5   43    6 o   70.603   3.7785   54.206   5.1772   50.914   8.2052   56.382   6.6732   68.128   6.0219   73.079   4.5658 -4.951393 7.557099 
1 1 1    5   43    7 o   22.628   5.1604   4.4974   2.9936   0.3326   3.8721   10.686   4.7199   15.497   6.7290   29.759   7.8257 -14.26149 10.32086 
1 1 1    5   43    8 o   59.586   3.7775   35.404   4.2384   30.236   5.0666   47.449   7.7357   53.353   4.7482   65.818   5.8765 -12.46577 7.555054 
1 1 1    5   43    9 o   20.443   5.2753   4.1438   2.8091   2.6631   3.6604   6.2653   4.3814   17.741   7.0031   23.145   7.8913 -5.404093 10.55065 
1 1 1    5   43   10 o   43.148   3.8373   20.076   3.2948   17.567   4.4704   23.060   4.8750   40.127   5.5703   46.170   5.2794 -6.043503 7.674664 
1 1 1    5   43   11 o   50.184   4.2450   27.593   4.2337   24.480   5.6312   31.640   6.4209   46.977   5.9935   53.390   6.0131 -6.413185 8.490018 
1 1 1    5   43   12 o   77.578   3.5213   64.728   5.3358   48.350   7.3018   83.496   7.8164   66.449   5.4943   88.707   4.4058 -22.25759 7.042577 
1 1 1    5   43   13 o   20.779   6.0734   3.9167   4.0156  -0.0000   8.0463   5.2158   4.6340   20.025   9.1146   21.533   8.0291 -1.507086 12.14674 
1 1 1    5   43   14 o   26.415   4.8125   5.9152   3.1107  -0.4098   3.8748   17.383   5.2173   14.598   6.5102   38.233   7.0891 -23.63474 9.624907 
1 1 1    5   43   15 o   19.241   4.9231   2.3659   2.6849  -1.0831   3.4016   8.0649   4.3726   13.129   5.9624   25.354   7.8357 -12.22490 9.846280 
1 1 1    5   43   16 o   44.099   4.2255   20.279   3.5773   16.226   4.3752   28.455   6.2136   38.136   5.7364   50.062   6.2058 -11.92651 8.450961 
1 1 1    5   43   17 o   48.602   3.8494   24.964   3.5721   16.526   4.6165   37.552   5.6389   38.264   6.0324   58.941   4.7835 -20.67682 7.698844 
1 1 1    5   43   18 o   15.478   4.7645   0.5715   2.7863   1.4265   3.7981  -0.4247   4.0999   16.117   6.8201   14.839   6.6550 1.278504 9.529050 
1 1 1    5   43   19 o   40.245   4.7661   19.136   3.5853   11.716   4.8297   28.243   5.3510   30.102   7.9163   50.388   5.3098 -20.28668 9.532112 
1 1 1    5   43   20 o   57.538   3.6479   36.183   4.0481   25.125   5.3806   50.605   6.1450   46.883   5.7383   68.193   4.5056 -21.30983 7.295815 
1 1 1    5   43   21 o   30.945   5.0037   11.809   3.2467   6.7282   4.3568   18.154   4.8690   22.608   7.8573   39.281   6.1976 -16.67306 10.00738 
1 1 1    5   43   22 o   19.643   5.2540   3.9904   2.8959   1.8785   3.8067   6.8914   4.4616   16.344   6.8675   22.942   7.9534 -6.597778 10.50808 
1 1 1    5   43   23 o   38.983   6.6716   17.177   4.0074   14.411   4.3486   32.754   10.320   34.230   6.5872   43.736   11.604 -9.506531 13.34315 
1 1 1    5   43   24 o   14.595   4.5185   0.7794   2.4285   0.3500   3.0563   1.5150   3.9998   13.381   5.8931   15.809   6.8512 -2.427771 9.037031 
1 1 1    5   43   25 o   17.674   5.1119   2.9755   3.0037   4.9700   4.0767   0.6066   4.4428   19.800   7.4967   15.549   6.9516 4.251403 10.22376 
1 1 1    5   43   26 o   52.203   3.6398   30.418   3.7148   27.492   4.7022   35.277   6.0591   49.439   4.7555   54.967   5.5116 -5.527588 7.279632 
1 1 1    5   44    0 f   21.306   7.5428   7.8399   5.5069   7.8399   5.5069   7.8399   5.5069   21.306   10.667   21.306   10.667 -0.000000 0.000000 
1 1 1    5   44    1 o   35.623   6.5432   15.739   4.6640   12.310   5.9578   21.166   7.4959   30.853   9.0639   40.393   9.4391 -9.540073 13.08632 
1 1 1    5   44    2 o   31.140   6.2053   12.395   4.0294   12.099   5.8516   12.663   5.5567   30.631   8.9777   31.648   8.5688 -1.016676 12.41057 
1 1 1    5   44    3 o   45.817   6.3387   27.991   5.3354   20.767   8.9018   32.041   6.6652   38.076   11.045   53.557   6.2226 -15.48024 12.67750 
1 1 1    5   44    4 o   53.018   3.8095   30.639   4.0138   30.229   5.9848   30.974   5.4112   52.431   5.7073   53.605   5.0472 -1.174755 7.618945 
1 1 1    5   44    5 o   16.491   4.9522   1.0352   2.8759  -0.2268   3.9397   2.4747   4.2077   14.959   6.6265   18.023   7.3611 -3.063772 9.904380 
1 1 1    5   44    6 o   19.002   5.4458   2.2691   3.3492  -0.5045   4.4920   5.7412   5.0258   15.594   6.9805   22.409   8.3605 -6.814827 10.89156 
1 1 1    5   44    7 o   23.354   6.1106   6.5744   3.8989   3.3387   6.8061   8.1549   4.7568   21.161   9.0481   25.548   8.2151 -4.387205 12.22114 
1 1 1    5   44    8 o   39.456   5.8643   25.632   4.9784   4.6983   9.6889   33.141   5.8031   23.782   10.481   55.131   5.2630 -31.34885 11.72858 
1 1 1    5   44    9 o   19.187   5.9964   1.2877   3.9107   3.3745   8.0083   0.6342   4.4814   21.922   9.5975   16.453   7.1915 5.468828 11.99288 
1 1 1    5   44   10 o   32.884   5.6291   13.756   3.6118   12.540   5.8722   14.496   4.5808   30.720   8.9902   35.049   6.7768 -4.328583 11.25828 
1 1 1    5   44   11 f   19.521   6.0168   2.5687   3.6286   3.0236   3.9368  -0.0000   9.3558   18.191   7.2368   20.850   9.6145 -2.658468 12.03368 
1 1 1    5   44   12 o   33.956   6.3499   15.296   4.3474   15.164   5.6891   15.481   6.7398   34.409   8.3416   33.503   9.5761 0.9060898 12.69975 
1 1 1    5   44   13 o   21.642   5.0509   5.4860   3.0360   8.8805   3.7843  -0.6449   5.0858   27.089   6.9509   16.195   7.3300 10.89444 10.10171 
1 1 1    5   44   14 o   24.624   5.2683   7.3260   2.8204   5.8579   3.7337   9.2771   4.3042   22.036   7.2847   27.213   7.6128 -5.177135 10.53662 
1 1 1    5   44   15 o   22.882   5.3878   6.2737   2.9237   4.5244   3.9115   8.4884   4.4011   19.990   7.3921   25.774   7.8402 -5.783857 10.77553 
1 1 1    5   44   16 o   25.609   5.1883   8.2154   2.7782   7.7101   3.7008   8.8679   4.2053   24.873   7.0917   26.346   7.5752 -1.473057 10.37668 
1 1 1    5   44   17 o   29.568   5.4799   10.990   3.2204   9.3397   4.0963   13.662   5.2110   27.007   7.3772   32.128   8.1052 -5.120790 10.95980 
1 1 1    5   44   18 o   50.471   3.6899   28.024   3.6716   22.542   4.8441   35.425   5.6287   44.556   5.4360   56.385   4.9913 -11.82956 7.379881 
1 1 1    5   44   19 f   16.817   4.9073   2.0780   2.6796   0.7475   3.5483   3.8437   4.0877   14.804   6.4348   18.830   7.4108 -4.026172 9.814627 
1 1 1    5   44   20 o   49.870   3.8902   27.306   3.8029   23.452   4.8266   33.616   6.1755   45.619   5.2901   54.121   5.7052 -8.502728 7.780398 
1 1 1    5   44   21 o   20.829   4.8481   4.0761   2.7188  -0.2279   3.5088   10.544   4.3012   13.611   6.1281   28.048   7.5142 -14.43695 9.696227 
1 1 1    5   44   22 f   26.215   5.2723   9.1092   2.8628   7.9954   3.7273   10.712   4.4707   24.528   7.1575   27.902   7.7433 -3.373421 10.54459 
1 1 1    5   44   23 o   25.503   5.3590   8.2455   2.9475   5.6622   3.7301   12.540   4.8095   20.795   7.2662   30.210   7.8790 -9.415586 10.71800 
1 1 1    5   44   24 o   35.332   5.0793   16.084   3.5271   12.310   4.7683   20.645   5.2413   29.684   7.8932   40.981   6.3948 -11.29708 10.15854 
1 1 1    5   45    0 o   17.524   7.9467   4.0809   8.6039   4.0809   8.6039   4.0809   8.6039   17.524   11.238   17.524   11.238 -0.000000 0.000000 
1 1 1    5   45    1 o   48.905   5.7656   31.076   4.9025   24.523   8.4851   34.360   6.0065   41.922   10.202   55.888   5.3738 -13.96573 11.53112 
1 1 1    5   45    2 o   25.600   6.8043   6.8740   4.4052   14.416   8.3281   3.9440   5.1909   30.943   10.853   20.257   8.2101 10.68617 13.60854 
1 1 1    5   45    3 o   56.465   6.3601   41.282   6.7266   30.006   9.5145   52.551   9.5113   46.102   10.543   66.828   7.1163 -20.72533 12.72022 
1 1 1    5   45    4 o   30.823   6.6094   13.556   4.4731   10.548   8.3480   14.768   5.2978   27.248   10.622   34.399   7.8679 -7.150951 13.21885 
1 1 1    5   45    5 o   67.639   3.9457   52.515   5.0006   43.883   8.1633   57.699   6.3265   61.668   6.6187   73.609   4.2974 -11.94162 7.891442 
1 1 1    5   45    6 o   21.650   5.6294   5.4751   3.2135   5.9058   4.4936   5.0242   4.5973   22.203   7.9534   21.098   7.9690 1.105322 11.25881 
1 1 1    5   45    7 o   26.883   5.7513   9.3765   3.4477   11.087   4.6251   7.2373   5.1722   29.784   7.7072   23.982   8.5386 5.801826 11.50254 
1 1 1    5   45    8 o   29.142   5.9628   10.977   3.6360   10.649   4.7385   11.446   5.6702   28.990   7.9414   29.294   8.8968 -0.3031979 11.92557 
1 1 1    5   45    9 o   52.404   4.6005   29.599   4.2838   27.276   4.9623   36.394   8.4867   50.075   4.9549   54.732   7.7529 -4.657742 9.201048 
1 1 1    5   45   10 o   36.955   5.3317   15.443   3.5742   12.976   4.2641   21.271   6.5540   33.028   6.6887   40.882   8.3049 -7.853176 10.66350 
1 1 1    5   45   11 o   95.926   4.3269  108.117   7.6430   94.567   13.012  115.255   9.4438   88.539   7.3484  103.312   4.5705 -14.77344 8.653821 
1 1 1    5   45   12 o   35.426   5.3616   15.753   3.6922   18.123   5.3115   13.536   5.1361   38.489   7.1673   32.363   7.9760 6.126450 10.72318 
1 1 1    5   45   13 o   15.280   4.8564  -0.1634   3.0807   0.0004   4.6596  -0.2905   4.1063   15.784   7.0864   14.776   6.6424 1.008150 9.712833 
1 1 1    5   45   14 o   46.358   4.8353   26.226   4.2215   25.031   6.7026   27.011   5.4349   44.035   7.8969   48.681   5.5821 -4.646542 9.670647 
1 1 1    5   45   15 o   13.850   4.3512  -0.2932   2.3857  -1.4478   3.0833   1.4291   3.7659   11.953   5.5148   15.747   6.7318 -3.794128 8.702331 
1 1 1    5   45   16 o   18.842   5.1636   2.3628   2.9577  -0.9795   3.7580   7.8024   4.7943   13.619   6.2067   24.064   8.2541 -10.44573 10.32728 
1 1 1    5   45   17 o   20.720   5.4355   5.2523   3.1220   6.9689   4.1709   3.0649   4.7081   23.065   7.6994   18.374   7.6744 4.691572 10.87094 
1 1 1    5   45   18 o   20.344   5.3763   5.2923   3.0528   6.6856   3.9722   3.2817   4.7717   22.374   7.5137   18.313   7.6917 4.061113 10.75260 
1 1 1    5   45   19 o   29.674   5.4075   11.695   3.2258   9.6043   4.2404   14.567   4.9698   26.492   7.6033   32.855   7.6911 -6.362841 10.81493 
1 1 1    5   45   20 o   16.697   4.8397   1.7494   2.8184  -1.7276   3.9652   5.2996   4.0067   13.161   6.1414   20.233   7.4816 -7.072055 9.679397 
1 1 1    5   45   21 o   26.560   5.3606   9.6294   2.9872   9.8386   4.1386   9.4019   4.3160   27.027   7.4296   26.093   7.7296 0.9334526 10.72128 
1 1 1    5   45   22 o   22.322   5.4701   6.7953   2.9819   5.1384   3.9248   9.0575   4.5860   19.746   7.3840   24.898   8.0724 -5.151562 10.94014 
1 1 1    5   46    0 o   35.002   6.3752   15.832   5.4453   15.832   5.4453   15.832   5.4453   35.002   9.0159   35.002   9.0159 -0.000000 0.000000 
1 1 1    5   46    1 o   51.006   4.0764   29.203   4.1414   30.121   6.1706   28.450   5.5865   51.508   5.9900   50.504   5.5307 1.003593 8.152840 
1 1 1    5   46    2 o   25.775   6.5836   9.1797   4.3848   10.089   5.4239   7.4636   7.4495   27.369   8.7695   24.181   9.8219 3.187580 13.16711 
1 1 1    5   46    3 o   46.285   6.5107   29.319   5.2510   30.467   6.2024   26.413   9.8664   51.751   5.9926   40.820   11.560 10.93136 13.02136 
1 1 1    5   46    4 o   24.967   6.4749   8.5894   4.2023   9.5919   4.7491   4.9726   9.0205   27.094   8.1250   22.841   10.084 4.253122 12.94988 
1 1 1    5   46    5 o   46.003   7.1918   28.006   5.7418   25.754   6.5797   35.199   11.758   46.335   7.1000   45.671   12.509 0.6646881 14.38357 
1 1 1    5   46    6 o   23.690   8.0453   7.2641   4.5541   7.2641   4.5541  ?   ?    23.690   8.0453  ?   ?       ?      ? 
1 1 1    5   46    7 o   21.459   6.3477   5.0511   4.2435   5.6712   4.7677   2.6875   9.3085   21.507   8.1178   21.411   9.7609 0.9626007E-01 12.69540 
1 1 1    5   46    8 o   59.013   5.7347   42.343   5.2356   40.931   5.8900   47.660   11.429   60.983   4.8292   57.043   10.403 3.940487 11.46950 
1 1 1    5   46    9 o   36.749   6.7618   17.914   4.3191   16.439   4.8358   23.733   9.6037   36.583   6.8625   36.915   11.653 -0.3313255 13.52351 
1 1 1    5   46   10 o   28.203   7.0693   12.467   4.8679   12.388   5.7593   12.665   9.1090   29.303   8.9799   27.104   10.921 2.199139 14.13860 
1 1 1    5   46   11 o   44.055   4.3095   22.300   3.7469   18.053   4.9943   27.768   5.6672   39.005   6.4021   49.105   5.7706 -10.09991 8.618961 
1 1 1    5   46   12 o   26.667   5.5143   9.6148   3.2736   11.914   4.3997   6.7633   4.8997   30.648   7.2769   22.685   8.2872 7.962320 11.02863 
1 1 1    5   46   13 o   16.338   4.7616   1.4208   2.7517   4.3597   3.7343  -2.0712   4.0705   19.338   7.2083   13.339   6.2236 5.998405 9.523265 
1 1 1    5   46   14 o   19.613   5.0397   3.9529   2.5741   1.8609   3.2296   7.5969   4.2624   15.482   6.4042   23.744   7.7834 -8.261990 10.07946 
1 1 1    5   46   15 o   23.269   5.9001   7.1985   3.3531   10.301   5.7566   5.6055   4.1252   25.870   9.0280   20.668   7.5988 5.202257 11.80025 
1 1 1    5   46   16 o   15.451   4.7637   1.0099   2.8725  -1.6195   4.5653   2.7330   3.6958   14.102   6.5841   16.800   6.8864 -2.697485 9.527495 
1 1 1    5   46   17 o   29.408   5.3680   10.979   3.3393   18.085   5.3149   6.3449   4.2923   37.191   7.4081   21.624   7.7705 15.56728 10.73593 
1 1 1    5   46   18 o   19.856   5.8077   4.2260   3.8994   1.1488   5.3574   7.6930   5.6865   16.880   7.5878   22.832   8.7945 -5.951559 11.61539 
1 1 1    5   46   19 o   16.609   5.4005   0.7463   3.8120   1.6519   4.3592  -2.1968   7.8585   16.182   7.0828   17.035   8.1544 -0.8533096 10.80095 
1 1 1    5   47    0 o   26.330   7.9273   11.887   5.9662   11.887   5.9662   11.887   5.9662   26.330   11.211   26.330   11.211 -0.000000 0.000000 
1 1 1    5   47    1 o   18.108   5.6063   1.1530   4.0994  -3.0201   5.8875   5.0804   5.7115   15.352   7.2443   20.865   8.5581 -5.513358 11.21256 
1 1 1    5   47    2 o   18.002   5.5741   1.8921   3.7221   3.1092   6.0173   1.1378   4.7371   19.352   8.3952   16.652   7.3351 2.700039 11.14828 
1 1 1    5   47    3 f   16.132   5.2726  -1.7003   3.7539   2.2168   6.4387  -3.7175   4.6205   19.024   8.4435   13.240   6.3172 5.784038 10.54515 
1 1 1    5   47    4 o   49.179   4.5069   29.002   4.2419   30.744   5.4398   26.299   6.7759   52.369   5.1937   45.989   7.3670 6.380566 9.013703 
1 1 1    5   47    5 o   25.817   6.6160   9.7449   4.4028   9.8007   6.0047   9.6799   6.4749   25.989   9.2054   25.644   9.5051 0.3446617 13.23202 
1 1 1    5   47    6 o   21.110   5.8577   5.3849   3.5841   5.3146   5.6338   5.4326   4.6455   21.188   8.5672   21.031   7.9910 0.1567135 11.71548 
1 1 1    5   47    7 o   24.044   5.4924   7.3756   3.1297   4.7683   4.2712   10.399   4.5992   20.081   7.6528   28.007   7.8804 -7.926231 10.98480 
1 1 1    5   47    8 o   20.390   5.6888   4.4436   3.7793  -0.2189   5.7971   7.8900   4.9841   16.818   7.6775   23.961   8.3967 -7.142664 11.37756 
1 1 1    5   47    9 o   32.476   5.6116   14.096   3.6418   11.624   4.9867   16.922   5.3310   28.958   8.2243   35.994   7.6369 -7.035923 11.22329 
1 1 1    5   47   10 o   23.807   5.7415   7.5726   3.4175   4.5044   4.5821   11.419   5.1302   19.442   7.7819   28.173   8.4439 -8.730927 11.48292 
1 1 1    5   47   11 o   22.719   5.7741   6.9681   3.4271   4.4589   4.5962   10.110   5.1430   19.287   7.7631   26.152   8.5497 -6.865082 11.54828 
1 1 1    5   47   12 o   22.348   5.7747   7.0908   3.3886   7.7395   4.3783   6.1219   5.3513   23.499   7.8885   21.196   8.4356 2.303751 11.54938 
1 1 1    5   47   13 o   36.341   4.7163   16.243   3.3008   11.677   4.4382   21.894   4.9379   29.509   7.5013   43.173   5.7187 -13.66398 9.432579 
1 1 1    5   47   14 o   22.174   5.5753   6.7927   3.1817   8.1494   4.3013   5.1534   4.7282   24.222   7.8142   20.126   7.9546 4.095612 11.15069 
1 1 1    5   47   15 o   34.665   4.9181   15.034   3.3381   10.942   4.4290   20.415   5.0791   28.253   7.6502   41.076   6.1826 -12.82265 9.836151 
1 1 1    5   47   16 o   19.744   5.5024   4.9649   3.1469   4.0145   4.0673   6.3823   4.9670   18.330   7.3339   21.158   8.2048 -2.827518 11.00481 
1 1 1    5   48    0 o   17.489   6.9670   5.9324   5.1808   5.9324   5.1808   5.9324   5.1808   17.489   9.8528   17.489   9.8528 -0.000000 0.000000 
1 1 1    5   48    1 f   24.978   6.1542   9.3641   3.7849   8.9953   5.4338   9.7117   5.2752   24.462   8.7476   25.494   8.6589 -1.031933 12.30837 
1 1 1    5   48    2 f   15.959   5.1491  -0.0497   3.5989   1.5014   5.5688  -1.1621   4.7160   17.309   7.7597   14.609   6.7706 2.700773 10.29823 
1 1 1    5   48    3 o   20.899   5.4303   5.1980   3.5098  -0.6455   5.2967   9.7722   4.6863   15.625   7.2162   26.173   8.1166 -10.54751 10.86060 
1 1 1    5   48    4 o   48.159   3.8669   26.971   3.7105   24.633   5.2464   29.311   5.2484   45.733   5.7360   50.586   5.1876 -4.853092 7.733871 
1 1 1    5   48    5 o   23.686   6.1855   8.3974   3.8576   8.5361   4.9574   8.1846   6.1421   24.177   8.3835   23.195   9.0972 0.9820862 12.37104 
1 1 1    5   48    6 o   23.645   6.3503   8.8232   4.4806   3.7834   8.4561   10.790   5.2832   20.374   9.2921   26.916   8.6580 -6.542330 12.70057 
1 1 1    5   48    7 o   24.491   6.7031   9.7344   4.8123   7.5075   7.7341   11.141   6.1471   22.513   9.6363   26.468   9.3202 -3.955715 13.40611 
1 1 1    5   48    8 o   32.848   6.3048   15.804   4.2490   18.203   6.3279   13.834   5.7339   35.210   8.9610   30.487   8.8715 4.723461 12.60964 
1 1 1    5   48    9 o   94.924   3.6157  102.726   6.8520  108.976   9.6925   96.482   9.6880   98.212   4.9345   91.636   5.2861 6.575432 7.231329 
1 1 1    5   48   10 o   21.743   5.8337   6.1135   3.6605   9.9168   5.4070   2.8956   4.9735   25.573   8.7662   17.914   7.6995 7.659185 11.66745 
1 1 1    5   48   11 o   44.444   5.0876   25.561   4.3125   31.405   6.1859   20.035   6.0152   50.993   6.0654   37.895   8.1698 13.09802 10.17523 
1 1 1    5   48   12 o   12.156   4.0942  -3.4003   2.7862  -0.8521   3.9537  -5.9144   3.9270   13.592   6.2609   10.719   5.2774 2.872511 8.188417 
1 1 1    5   49    0 o   36.598   6.2529   17.739   5.6063   17.739   5.6063   17.739   5.6063   36.598   8.8430   36.598   8.8430 -0.000000 0.000000 
1 1 1    5   49    1 o   17.144   5.2536   2.1892   3.4002   3.8506   4.6478   0.2760   4.9875   18.511   7.6715   15.778   7.1798 2.733434 10.50722 
1 1 1    5   49    2 o   17.212   5.3457   2.1875   3.5389   2.2976   4.9502   2.0724   5.0611   17.259   7.5509   17.165   7.5691 0.9310532E-01 10.69140 
1 1 1    5   49    3 o   15.952   5.3515  -1.4685   4.2704  -2.4641   7.8867  -1.0556   5.0794   16.928   8.1187   14.977   6.9741 1.950172 10.70291 
1 1 1    5   49    4 o   39.683   5.1854   21.181   3.9127   17.750   5.9345   23.819   5.2040   34.803   8.5711   44.563   5.8388 -9.760265 10.37089 
1 1 1    5   49    5 o   33.242   5.4870   16.339   3.7689   11.236   5.9084   19.841   4.8939   26.153   9.1444   40.331   6.0672 -14.17751 10.97410 
1 1 1    5   49    6 o   30.515   6.4332   14.860   4.2360   16.274   6.0527   13.504   5.9305   32.227   9.0315   28.804   9.1639 3.422176 12.86637 
1 1 1    6    0    0 o  184.022   3.1253  339.313   16.246  339.313   16.246  339.313   16.246  184.022   4.4198  184.022   4.4198 -0.000000 0.000000 
1 1 1    6    0    1 o  273.384   2.7501  748.130   21.256  748.130   21.256  748.130   21.256  273.384   3.8893  273.384   3.8893 -0.000000 0.000000 
1 1 1    6    0    2 o  134.236   1.9395  180.452   7.3569  180.452   7.3569  180.452   7.3569  134.236   2.7429  134.236   2.7429 -0.000000 0.000000 
1 1 1    6    0    3 o   81.159   1.7187   66.053   3.9375   66.053   3.9375   66.053   3.9375   81.159   2.4306   81.159   2.4306 -0.000000 0.000000 
1 1 1    6    0    4 o  339.021   3.7413  1150.86   35.856  1150.86   35.856  1150.86   35.856  339.021   5.2910  339.021   5.2910 -0.000000 0.000000 
1 1 1    6    0    5 o   64.233   1.9521   41.492   3.5324   41.492   3.5324   41.492   3.5324   64.233   2.7607   64.233   2.7607 -0.000000 0.000000 
1 1 1    6    0    6 o  208.230   2.7365  434.149   16.104  434.149   16.104  434.149   16.104  208.230   3.8700  208.230   3.8700 -0.000000 0.000000 
1 1 1    6    0    7 o  560.468   5.6818  3146.00   90.028  3146.00   90.028  3146.00   90.028  560.468   8.0352  560.468   8.0352 -0.000000 0.000000 
1 1 1    6    0    8 o   25.691   2.2410   6.8981   1.5877   6.8981   1.5877   6.8981   1.5877   25.691   3.1693   25.691   3.1693 -0.000000 0.000000 
1 1 1    6    0    9 o   93.409   2.0253   87.506   5.3398   87.506   5.3398   87.506   5.3398   93.409   2.8642   93.409   2.8642 -0.000000 0.000000 
1 1 1    6    0   10 o   56.586   1.7640   32.208   2.8115   32.208   2.8115   32.208   2.8115   56.586   2.4947   56.586   2.4947 -0.000000 0.000000 
1 1 1    6    0   11 o  1224.08   14.626 15068.90  506.055 15068.90  506.055 15068.90  506.055  1224.08   20.684  1224.08   20.684 -0.000000 0.000000 
1 1 1    6    0   12 o  767.209   13.267  5920.87  287.510  5920.87  287.510  5920.87  287.510  767.209   18.762  767.209   18.762 -0.000000 0.000000 
1 1 1    6    0   13 f  369.132   4.0161  1364.11   41.909  1364.11   41.909  1364.11   41.909  369.132   5.6797  369.132   5.6797 -0.000000 0.000000 
1 1 1    6    0   14 o  331.518   3.6687  1100.27   34.381  1100.27   34.381  1100.27   34.381  331.518   5.1883  331.518   5.1883 -0.000000 0.000000 
1 1 1    6    0   15 o  129.045   2.2832  166.867   8.3219  166.867   8.3219  166.867   8.3219  129.045   3.2289  129.045   3.2289 -0.000000 0.000000 
1 1 1    6    0   16 o  269.316   3.8761  726.571   29.499  726.571   29.499  726.571   29.499  269.316   5.4816  269.316   5.4816 -0.000000 0.000000 
1 1 1    6    0   17 o   33.320   3.1761   11.366   2.9561   11.366   2.9561   11.366   2.9561   33.320   4.4916   33.320   4.4916 -0.000000 0.000000 
1 1 1    6    0   18 o  263.188   3.8657  694.161   28.749  694.161   28.749  694.161   28.749  263.188   5.4669  263.188   5.4669 -0.000000 0.000000 
1 1 1    6    0   19 o  211.987   4.8337  451.432   28.916  451.432   28.916  451.432   28.916  211.987   6.8359  211.987   6.8359 -0.000000 0.000000 
1 1 1    6    0   20 o  219.950   3.4856  484.934   21.660  484.934   21.660  484.934   21.660  219.950   4.9293  219.950   4.9293 -0.000000 0.000000 
1 1 1    6    0   21 o   10.609   4.4211   1.3311   2.2180   1.3311   2.2180   1.3311   2.2180   10.609   6.2524   10.609   6.2524 -0.000000 0.000000 
1 1 1    6    0   22 o  158.504   3.0034  252.014   13.444  252.014   13.444  252.014   13.444  158.504   4.2475  158.504   4.2475 -0.000000 0.000000 
1 1 1    6    0   23 o  134.882   2.8322  182.570   10.784  182.570   10.784  182.570   10.784  134.882   4.0053  134.882   4.0053 -0.000000 0.000000 
1 1 1    6    0   24 o  182.051   3.1626  332.422   16.263  332.422   16.263  332.422   16.263  182.051   4.4726  182.051   4.4726 -0.000000 0.000000 
1 1 1    6    0   25 o  170.281   3.1025  290.911   14.920  290.911   14.920  290.911   14.920  170.281   4.3875  170.281   4.3875 -0.000000 0.000000 
1 1 1    6    0   26 o  158.530   4.3220  253.072   19.317  253.072   19.317  253.072   19.317  158.530   6.1122  158.530   6.1122 -0.000000 0.000000 
1 1 1    6    0   29 o   76.624   4.1789   59.920   8.9504   59.920   8.9504   59.920   8.9504   76.624   5.9098   76.624   5.9098 -0.000000 0.000000 
1 1 1    6    0   30 o   9.9179   4.5597  -0.0310   2.9759  -0.0310   2.9759  -0.0310   2.9759   9.9179   6.4484   9.9179   6.4484 -0.000000 0.000000 
1 1 1    6    0   31 o   43.858   3.5461   20.027   4.3004   20.027   4.3004   20.027   4.3004   43.858   5.0149   43.858   5.0149 -0.000000 0.000000 
1 1 1    6    0   32 o  137.069   2.9631  188.828   11.464  188.828   11.464  188.828   11.464  137.069   4.1904  137.069   4.1904 -0.000000 0.000000 
1 1 1    6    0   33 o   65.505   2.9763   43.545   5.4677   43.545   5.4677   43.545   5.4677   65.505   4.2091   65.505   4.2091 -0.000000 0.000000 
1 1 1    6    0   34 o   54.257   3.0621   30.096   4.6405   30.096   4.6405   30.096   4.6405   54.257   4.3304   54.257   4.3304 -0.000000 0.000000 
1 1 1    6    0   35 o   9.8341   4.5779  -0.3074   3.1138  -0.3074   3.1138  -0.3074   3.1138   9.8341   6.4741   9.8341   6.4741 -0.000000 0.000000 
1 1 1    6    0   36 o   92.806   2.8467   86.998   7.4420   86.998   7.4420   86.998   7.4420   92.806   4.0258   92.806   4.0258 -0.000000 0.000000 
1 1 1    6    0   37 o   73.489   2.8756   54.781   5.9387   54.781   5.9387   54.781   5.9387   73.489   4.0667   73.489   4.0667 -0.000000 0.000000 
1 1 1    6    0   38 o   78.917   2.8637   63.135   6.3564   63.135   6.3564   63.135   6.3564   78.917   4.0499   78.917   4.0499 -0.000000 0.000000 
1 1 1    6    0   39 o  106.583   2.3039  114.419   6.9311  114.419   6.9311  114.419   6.9311  106.583   3.2582  106.583   3.2582 -0.000000 0.000000 
1 1 1    6    0   40 o   12.767   4.6652   2.4463   2.1429   2.4463   2.1429   2.4463   2.1429   12.767   6.5976   12.767   6.5976 -0.000000 0.000000 
1 1 1    6    0   41 o   48.708   2.9409   24.448   3.9949   24.448   3.9949   24.448   3.9949   48.708   4.1591   48.708   4.1591 -0.000000 0.000000 
1 1 1    6    0   42 o   40.891   3.3322   17.599   3.7667   17.599   3.7667   17.599   3.7667   40.891   4.7125   40.891   4.7125 -0.000000 0.000000 
1 1 1    6    0   43 o   25.955   5.0237   8.2601   3.1836   8.2601   3.1836   8.2601   3.1836   25.955   7.1047   25.955   7.1047 -0.000000 0.000000 
1 1 1    6    0   44 o   15.486   4.8758   3.5701   2.2470   3.5701   2.2470   3.5701   2.2470   15.486   6.8955   15.486   6.8955 -0.000000 0.000000 
1 1 1    6    0   45 o   10.387   4.2369   1.4716   1.9685   1.4716   1.9685   1.4716   1.9685   10.387   5.9919   10.387   5.9919 -0.000000 0.000000 
1 1 1    6    0   46 o   16.567   4.9989   4.0599   2.3714   4.0599   2.3714   4.0599   2.3714   16.567   7.0695   16.567   7.0695 -0.000000 0.000000 
1 1 1    6    0   47 o   13.900   4.8537   3.0123   2.2681   3.0123   2.2681   3.0123   2.2681   13.900   6.8642   13.900   6.8642 -0.000000 0.000000 
1 1 1    6    0   48 o   39.880   2.8727   16.733   3.1798   16.733   3.1798   16.733   3.1798   39.880   4.0627   39.880   4.0627 -0.000000 0.000000 
1 1 1    6    0   49 o   28.041   3.8822   8.9794   2.7472   8.9794   2.7472   8.9794   2.7472   28.041   5.4903   28.041   5.4903 -0.000000 0.000000 
1 1 1    6    0   50 f   36.881   3.4054   14.810   3.4561   14.810   3.4561   14.810   3.4561   36.881   4.8159   36.881   4.8159 -0.000000 0.000000 
1 1 1    6    0   51 o   11.509   4.9177   1.7365   2.8692   1.7365   2.8692   1.7365   2.8692   11.509   6.9547   11.509   6.9547 -0.000000 0.000000 
1 1 1    6    0   52 o   27.048   3.8530   8.5252   2.6152   8.5252   2.6152   8.5252   2.6152   27.048   5.4490   27.048   5.4490 -0.000000 0.000000 
1 1 1    6    0   53 o   19.433   4.3666   5.0435   2.1059   5.0435   2.1059   5.0435   2.1059   19.433   6.1753   19.433   6.1753 -0.000000 0.000000 
1 1 1    6    0   54 o   23.695   9.2360   13.081   8.8400   13.081   8.8400   13.081   8.8400   23.695   13.062   23.695   13.062 -0.000000 0.000000 
1 1 1    6    1    0 o  343.742   3.2749  1182.87   31.827  1182.87   31.827  1182.87   31.827  343.742   4.6314  343.742   4.6314 -0.000000 0.000000 
1 1 1    6    1    1 o  211.031   2.3659  445.611   9.9850  439.462   14.120  451.762   14.122  209.574   3.3686  212.488   3.3231 -2.914261 4.731864 
1 1 1    6    1    2 o  271.653   2.7538  738.555   14.960  752.412   21.157  724.700   21.156  274.203   3.8579  269.103   3.9307 5.100769 5.507642 
1 1 1    6    1    3 o  223.637   2.4429  500.430   10.925  508.030   15.451  492.830   15.451  225.336   3.4284  221.937   3.4808 3.398499 4.885746 
1 1 1    6    1    4 o  115.387   2.1378  133.208   4.9327  135.841   6.9709  130.567   6.9810  116.530   2.9910  114.244   3.0553 2.285591 4.275643 
1 1 1    6    1    5 o  490.694   5.0626  2412.33   49.681  2440.15   70.253  2384.51   70.265  493.528   7.1174  487.859   7.2014 5.669464 10.12511 
1 1 1    6    1    6 o  186.483   2.5483  347.909   9.5041  350.442   13.434  345.371   13.447  187.163   3.5890  185.803   3.6186 1.359589 5.096604 
1 1 1    6    1    7 o  305.571   3.4563  934.399   21.121  948.429   29.874  920.377   29.866  307.866   4.8518  303.276   4.9239 4.590027 6.912642 
1 1 1    6    1    8 o  188.527   2.8857  357.492   10.637  346.193   16.786  365.073   13.750  186.016   4.5120  191.038   3.5988 -5.022552 5.771439 
1 1 1    6    1    9 o  311.981   3.8823  971.587   23.768  986.351   37.556  961.722   30.699  313.933   5.9815  310.029   4.9509 3.903870 7.764685 
1 1 1    6    1   10 o  232.285   2.6840  539.702   12.344  540.003   18.841  539.476   16.338  232.337   4.0548  232.234   3.5176 0.1027679 5.367964 
1 1 1    6    1   11 o  654.474   7.3607  4301.87   94.315  4254.12  149.082  4333.74  121.784  651.273   11.445  657.675   9.2587 -6.401733 14.72144 
1 1 1    6    1   12 o  445.619   5.7331  1988.92   51.093  2011.25   72.218  1966.54   72.294  448.128   8.0578  443.110   8.1575 5.018066 11.46615 
1 1 1    6    1   13 o  255.641   3.2783  655.982   15.781  647.622   27.317  660.170   19.334  254.391   5.3691  256.892   3.7631 -2.500687 6.556534 
1 1 1    6    1   14 o  268.402   3.1895  721.129   17.110  751.510   24.201  690.765   24.194  274.060   4.4152  262.744   4.6041 11.31607 6.378999 
1 1 1    6    1   15 o  238.424   3.2880  567.600   15.377  575.185   24.320  562.549   19.847  239.733   5.0722  237.116   4.1851 2.617310 6.575907 
1 1 1    6    1   16 o  458.370   5.8786  2105.85   53.891  2109.65   76.235  2102.06   76.193  458.784   8.3083  457.957   8.3188 0.8268433 11.75714 
1 1 1    6    1   17 o  198.842   4.0132  394.384   15.037  391.410   18.372  400.421   26.174  197.753   4.6452  199.930   6.5457 -2.176407 8.026456 
1 1 1    6    1   18 o  280.061   4.0456  785.812   22.660  788.309   32.066  783.322   32.026  280.506   5.7158  279.616   5.7267 0.8896179 8.091106 
1 1 1    6    1   19 o  284.294   4.0606  809.885   23.087  817.688   32.673  802.105   32.628  285.664   5.7187  282.924   5.7662 2.739777 8.121137 
1 1 1    6    1   20 o  224.266   3.5145  503.928   15.761  494.043   22.308  513.781   22.271  222.066   5.0229  226.467   4.9171 -4.401062 7.029059 
1 1 1    6    1   21 o  120.497   2.7301  145.424   6.5777  149.286   9.3102  141.576   9.2945  122.097   3.8126  118.897   3.9086 3.199265 5.460164 
1 1 1    6    1   22 o  325.876   4.4794  1066.62   29.187  1037.87   41.277  1095.38   41.275  321.464   6.4202  330.288   6.2484 -8.823975 8.958822 
1 1 1    6    1   23 o  280.019   4.0348  786.998   22.590  766.078   31.948  807.917   31.947  276.283   5.7817  283.754   5.6293 -7.470886 8.069542 
1 1 1    6    1   24 o  183.857   3.1680  338.917   11.645  328.358   16.455  349.513   16.483  180.981   4.5459  186.733   4.4136 -5.752319 6.336057 
1 1 1    6    1   25 o  168.276   3.7615  283.782   11.956  285.695   20.662  282.819   14.660  168.596   6.1276  167.955   4.3643 0.6410675 7.522947 
1 1 1    6    1   26 o  137.983   5.8158   0.0000   0.0000  ?   ?   191.269   16.050  ?   ?   137.983   5.8158      ?      ? 
1 1 1    6    1   27 o  131.023   5.7767   0.0000   0.0000  ?   ?   172.459   15.138  ?   ?   131.023   5.7767      ?      ? 
1 1 1    6    1   28 o  119.048   4.0738  142.428   9.6990  144.426   13.795  140.474   13.639  119.875   5.7539  118.222   5.7686 1.652817 8.147590 
1 1 1    6    1   29 o  166.362   4.4090  278.461   14.667  285.478   20.922  271.679   20.569  168.426   6.2109  164.298   6.2596 4.128876 8.818058 
1 1 1    6    1   30 o   82.161   4.0676   67.904   6.6833   67.893   9.3863   67.915   9.5184   82.158   5.7123   82.164   5.7923 -0.6225586E-02 8.135155 
1 1 1    6    1   31 o   94.051   3.4209   89.199   6.1362   89.965   7.6267   87.792   10.333   94.694   4.0270   93.407   5.5311 1.286362 6.841774 
1 1 1    6    1   32 o   82.405   2.8078   68.181   4.6256   70.910   6.5757   65.507   6.5079   84.043   3.9121   80.768   4.0288 3.274986 5.615662 
1 1 1    6    1   33 o   46.031   3.4158   21.571   3.1081   24.346   4.2919   18.511   4.5071   49.207   4.3611   42.854   5.2586 6.352749 6.831697 
1 1 1    6    1   34 f   81.973   2.8694   67.607   4.7042   67.358   6.6566   67.855   6.6490   81.821   4.0678   82.125   4.0481 -0.3037338 5.738806 
1 1 1    6    1   35 o   85.829   2.8234   74.226   4.8440   76.358   6.8126   72.046   6.8889   87.089   3.9113   84.570   4.0729 2.518890 5.646839 
1 1 1    6    1   36 o  127.469   2.8583  163.874   7.2848  167.263   10.458  160.681   10.153  128.743   4.0616  126.195   4.0229 2.547607 5.716613 
1 1 1    6    1   37 o  145.041   2.7396  211.859   7.7660  214.841   12.409  209.939   9.9572  145.736   4.2573  144.347   3.4490 1.388824 5.479099 
1 1 1    6    1   38 o   34.490   3.2993   12.175   2.1868   11.738   3.5968   12.432   2.7543   33.917   5.3023   35.063   3.9276 -1.146328 6.598583 
1 1 1    6    1   39 o   45.051   2.8775   20.399   2.4998   21.247   4.1603   19.920   3.1274   45.700   4.5517   44.402   3.5216 1.297878 5.754993 
1 1 1    6    1   40 o   55.973   2.8467   31.525   3.1663   34.039   4.8178   29.613   4.2009   57.893   4.1609   54.052   3.8860 3.841454 5.693357 
1 1 1    6    1   41 o   56.274   3.4371   32.190   3.7694   31.318   4.7906   33.608   6.1076   55.424   4.3218   57.124   5.3458 -1.700809 6.874286 
1 1 1    6    1   42 o   30.872   4.3443   10.259   2.5336   9.7610   4.1913   10.545   3.1804   29.758   7.1258   31.986   4.9715 -2.227999 8.688639 
1 1 1    6    1   43 o   73.239   2.9012   55.113   4.2276   48.957   5.9938   61.207   5.9637   69.054   4.3400   77.425   3.8513 -8.371468 5.802388 
1 1 1    6    1   44 o   44.219   2.9838   20.157   2.5509   20.055   4.1667   20.218   3.2261   43.961   4.7390   44.476   3.6268 -0.5151138 5.967587 
1 1 1    6    1   45 f   16.657   3.7742   2.8455   1.4612   1.9256   2.0841   3.7348   2.0493   14.741   5.4029   18.573   5.2714 -3.832056 7.548468 
1 1 1    6    1   46 o   45.266   2.5625   21.097   2.3192   21.343   3.2537   20.843   3.3068   45.553   3.5713   44.979   3.6759 0.5735741 5.125087 
1 1 1    6    1   47 o   29.531   3.1839   9.3169   1.8109   7.6580   2.5530   10.997   2.5689   26.512   4.9978   32.550   3.9461 -6.037756 6.367877 
1 1 1    6    1   48 o   31.848   3.3257   10.616   2.0954   11.613   3.2590   9.9132   2.7360   33.017   4.9353   30.679   4.4591 2.338514 6.651347 
1 1 1    6    1   49 o   14.187   3.9417   1.3630   1.7422  -0.5274   2.7707   2.5991   2.2405   12.417   5.5224   15.956   5.6260 -3.538831 7.883411 
1 1 1    6    1   50 o   37.109   3.0585   14.550   2.2568   15.821   3.4226   13.573   3.0019   38.465   4.4490   35.754   4.1981 2.711109 6.116969 
1 1 1    6    1   51 o   31.031   5.4277   11.339   2.5595   13.020   7.0083   11.080   2.7494   29.868   9.9804   32.194   4.2700 -2.326014 10.85546 
1 1 1    6    1   52 o   19.422   4.0798   4.5707   1.6856   3.8134   2.9320   4.9446   2.0600   18.148   6.4320   20.696   5.0208 -2.548653 8.159667 
1 1 1    6    1   53 o   55.916   3.5696   37.221   3.5594   29.668   6.1904   40.951   4.3505   49.762   6.2200   62.071   3.5045 -12.30882 7.139279 
1 1 1    6    1   54 o   21.362   4.3080   4.8901   1.7250   3.9815   1.9814   7.7356   3.5065   18.353   5.1751   24.372   6.8885 -6.018665 8.615919 
1 1 1    6    2    0 o  147.786   2.0037  218.691   8.3686  218.691   8.3686  218.691   8.3686  147.786   2.8336  147.786   2.8336 -0.000000 0.000000 
1 1 1    6    2    1 o  101.771   1.7978  103.608   3.6590  102.297   5.1711  104.922   5.1781  101.126   2.5568  102.416   2.5280 -1.289635 3.595504 
1 1 1    6    2    2 o  190.906   2.2490  364.634   8.5867  368.844   12.140  360.419   12.147  192.009   3.1613  189.803   3.1998 2.206512 4.498086 
1 1 1    6    2    3 o  114.054   2.0194  131.279   4.5361  137.623   6.0039  122.842   6.9241  117.296   2.5593  110.811   3.1243 6.485413 4.038706 
1 1 1    6    2    4 o  429.257   4.4967  1845.51   38.604  1835.26   54.582  1855.76   54.608  428.064   6.3754  430.451   6.3431 -2.386963 8.993403 
1 1 1    6    2    5 o   98.326   2.0613   96.703   4.0534   95.136   5.7098   98.294   5.7551   97.524   2.9274   99.129   2.9028 -1.605415 4.122638 
1 1 1    6    2    6 o  259.285   2.8854  670.806   14.831  686.013   22.636  659.366   19.632  261.845   4.3223  256.725   3.8236 5.120148 5.770872 
1 1 1    6    2    7 o  348.305   4.3360  1222.06   29.502  1177.45   46.609  1251.87   38.108  342.929   6.7957  353.681   5.3873 -10.75186 8.672071 
1 1 1    6    2    8 o  118.215   2.4133  140.352   5.5867  136.954   8.7949  142.650   7.2336  117.007   3.7582  119.423   3.0286 -2.415405 4.826659 
1 1 1    6    2    9 o  573.227   6.6940  3315.11   74.920  3185.18  118.425  3401.81   96.740  563.663   10.505  582.792   8.2997 -19.12897 13.38802 
1 1 1    6    2   10 o  540.716   5.8215  2912.39   59.506  2976.38  103.072  2880.40   72.878  545.016   9.4559  536.416   6.7931 8.599792 11.64301 
1 1 1    6    2   11 o  241.679   3.3290  585.809   15.755  577.260   24.866  591.543   20.365  240.189   5.1764  243.168   4.1874 -2.978912 6.657991 
1 1 1    6    2   12 o  794.550   7.7570  6331.21  123.264  6282.70  174.314  6379.74  174.330  791.497   11.012  797.604   10.928 -6.106384 15.51405 
1 1 1    6    2   13 o  212.347   3.0179  450.193   12.572  455.877   19.869  446.397   16.237  213.453   4.6541  211.241   3.8432 2.212234 6.035748 
1 1 1    6    2   14 o  445.372   4.2622  1979.19   37.634  2033.35   57.472  1938.53   49.794  450.661   6.3764  440.082   5.6573 10.57825 8.524337 
1 1 1    6    2   15 o  354.699   4.3388  1260.26   30.157  1256.35   47.642  1262.87   38.955  354.197   6.7254  355.200   5.4835 -1.003418 8.677543 
1 1 1    6    2   16 o  190.101   2.8765  362.081   10.708  359.125   16.930  364.052   13.825  189.442   4.4683  190.760   3.6238 -1.317062 5.753045 
1 1 1    6    2   17 o  135.095   2.8740  182.685   7.7631  179.000   11.026  186.308   10.932  133.743   4.1220  136.448   4.0060 -2.705566 5.747923 
1 1 1    6    2   18 o  101.395   2.6849  102.893   5.4441  105.035   7.7268  100.781   7.6718  102.444   3.7712  100.347   3.8226 2.097366 5.369799 
1 1 1    6    2   19 o  245.998   3.6849  606.182   18.129  603.141   25.679  609.205   25.598  245.381   5.2326  246.615   5.1899 -1.233704 7.369848 
1 1 1    6    2   20 o   23.788   3.7377   5.8949   1.7287   5.8858   2.5578   5.9026   2.3455   23.762   5.4885   23.813   5.0752 -0.5101395E-01 7.475430 
1 1 1    6    2   21 o  139.934   2.8694  196.163   8.0292  192.686   11.381  199.609   11.329  138.696   4.1029  141.171   4.0125 -2.474625 5.738849 
1 1 1    6    2   22 o  195.560   4.0185  385.507   14.774  378.511   25.613  388.994   18.085  194.109   6.5975  197.011   4.5899 -2.901611 8.037066 
1 1 1    6    2   23 o  141.741   3.5427  202.833   9.4468  197.336   16.316  205.605   11.586  140.219   5.8181  143.262   4.0437 -3.043015 7.085351 
1 1 1    6    2   24 o   53.789   3.2897   28.941   3.4215   29.270   5.6224   28.748   4.3118   54.013   5.2047   53.564   4.0249 0.4485893 6.579425 
1 1 1    6    2   25 o  170.428   4.3823   0.0000   0.0000  ?   ?   291.216   14.937  ?   ?   170.428   4.3823      ?      ? 
1 1 1    6    2   26 o   41.867   5.2608   18.510   4.1936   14.833   6.3214   21.400   5.6044   37.588   8.5924   46.145   6.0726 -8.556591 10.52164 
1 1 1    6    2   27 o  205.426   4.8204  424.737   19.803  422.546   28.177  426.875   27.836  204.892   6.8761  205.961   6.7576 -1.069672 9.640832 
1 1 1    6    2   28 o  144.460   4.1940  209.612   12.103  224.393   17.391  195.728   16.854  149.409   5.8198  139.512   6.0405 9.896774 8.387899 
1 1 1    6    2   29 o  127.525   3.6838  165.680   8.6941  157.126   15.380  169.697   10.540  124.959   6.1541  130.091   4.0508 -5.132378 7.367680 
1 1 1    6    2   30 o  186.157   3.2438  347.887   12.076  343.779   17.130  351.945   17.026  185.058   4.6283  187.256   4.5462 -2.197693 6.487591 
1 1 1    6    2   31 o   34.108   5.0509   11.154   3.1775   9.0481   3.8332   15.779   5.6807   29.368   6.6757   38.849   7.5817 -9.481361 10.10183 
1 1 1    6    2   32 o   62.157   3.1031   39.666   3.7719   31.637   5.5109   46.743   5.1736   56.071   4.9142   68.242   3.7906 -12.17075 6.206271 
1 1 1    6    2   33 o   90.337   2.8186   82.396   5.0625   77.185   7.4246   86.924   6.9208   87.627   4.2365   93.046   3.7190 -5.419418 5.637258 
1 1 1    6    2   34 o   63.008   3.6104   38.832   4.3820   35.735   5.4162   44.700   7.4559   59.548   4.5478   66.467   5.6087 -6.918797 7.220799 
1 1 1    6    2   35 o  121.372   2.8704  148.403   6.9674  146.302   9.8392  150.517   9.8676  120.505   4.0825  122.239   4.0362 -1.734055 5.740870 
1 1 1    6    2   36 o   93.443   2.8002   88.089   5.2324   86.517   7.4044   89.657   7.3952   92.602   3.9980   94.283   3.9218 -1.681213 5.600363 
1 1 1    6    2   37 o  130.903   2.6003  171.250   6.6723  180.736   10.664  165.148   8.5533  133.755   3.9865  128.051   3.3398 5.704605 5.200587 
1 1 1    6    2   38 o   37.759   3.3288   15.258   2.2954   12.424   3.9629   16.690   2.8159   34.841   5.6872   40.677   3.4613 -5.835621 6.657668 
1 1 1    6    2   39 o   19.071   4.2711   3.6317   1.7751   4.0511   2.9390   3.3908   2.2272   19.992   6.4603   18.151   5.5887 1.841568 8.542173 
1 1 1    6    2   40 o   65.586   2.6369   43.571   3.3353   43.499   5.4933   43.614   4.1975   65.434   4.1976   65.738   3.1926 -0.3039703 5.273734 
1 1 1    6    2   41 o   19.991   6.4834   4.0899   2.9581   4.0899   2.9581  ?   ?    19.991   6.4834  ?   ?       ?      ? 
1 1 1    6    2   42 o   60.125   3.6742   39.324   4.0256   32.044   6.9520   42.996   4.9376   55.260   6.2902   64.989   3.7988 -9.729218 7.348305 
1 1 1    6    2   43 o   45.102   5.2662   25.103   3.1223   18.171   7.8598   26.402   3.4023   39.222   9.9899   50.982   3.3367 -11.76035 10.53241 
1 1 1    6    2   44 o   64.919   2.7150   43.497   3.3915   42.016   5.5599   44.374   4.2799   63.807   4.3568   66.032   3.2408 -2.225063 5.429978 
1 1 1    6    2   45 o   60.829   2.3850   37.808   2.9014   38.019   4.0991   37.596   4.1074   61.004   3.3597   60.653   3.3860 0.3508492 4.769964 
1 1 1    6    2   46 o   80.342   2.5185   66.154   3.9950   67.849   6.1930   64.947   5.2282   81.052   3.8204   79.632   3.2828 1.420822 5.037035 
1 1 1    6    2   47 o   65.279   2.5336   43.959   3.2722   43.951   5.0018   43.965   4.3264   65.125   3.8401   65.433   3.3060 -0.3074036 5.067186 
1 1 1    6    2   48 o   11.863   3.5588   0.1770   1.4994  -0.6324   2.1479   0.9463   2.0940   10.851   4.8430   12.874   5.2159 -2.023138 7.117617 
1 1 1    6    2   49 o   19.049   4.4826   4.0248   1.9490   3.8560   3.3320   4.1127   2.4029   19.003   6.8446   19.094   5.7902 -0.9104347E-01 8.965201 
1 1 1    6    2   50 o   25.334   3.7203   8.4464   1.9665   2.1979   3.1640   12.380   2.5103   16.278   6.4839   34.390   3.6497 -18.11272 7.440509 
1 1 1    6    2   51 o   15.865   3.8589   2.6035   1.6880  -0.4091   2.8906   4.1627   2.0795   12.650   5.6328   19.080   5.2759 -6.429734 7.717736 
1 1 1    6    2   52 o   11.254   3.5358  -1.0471   1.4829  -2.1070   1.7649   1.4974   2.7345   8.0823   3.8677   14.426   5.9201 -6.343781 7.071601 
1 1 1    6    2   53 o   15.912   4.0195   2.5586   1.8670   4.5562   2.3882  -0.5805   2.9938   19.419   5.7492   12.406   5.6190 7.013301 8.039090 
1 1 1    6    2   54 o   18.285   4.2760   3.7440   1.7764   2.7795   2.2129   5.4922   2.9791   15.749   5.5873   20.821   6.4744 -5.071350 8.551936 
1 1 1    6    3    0 o  446.048   4.6678  1992.81   58.861  1992.81   58.861  1992.81   58.861  446.048   6.6013  446.048   6.6013 -0.000000 0.000000 
1 1 1    6    3    1 o  152.337   2.1819  231.594   6.5878  236.306   10.058  228.053   8.7183  153.686   3.2722  150.987   2.8871 2.699646 4.363780 
1 1 1    6    3    2 o  229.969   2.8408  529.387   13.059  507.957   18.448  550.907   18.487  225.300   4.0941  234.638   3.9395 -9.337891 5.681677 
1 1 1    6    3    3 o  119.907   2.1738  143.868   5.2115  147.707   7.3574  140.004   7.3829  121.513   3.0274  118.301   3.1204 3.212326 4.347664 
1 1 1    6    3    4 o  231.609   2.8702  536.754   13.295  529.310   18.783  544.227   18.820  229.999   4.0833  233.219   4.0348 -3.220062 5.740412 
1 1 1    6    3    5 o  262.279   3.1386  688.334   16.464  686.544   23.265  690.131   23.302  261.938   4.4410  262.621   4.4364 -0.6835022 6.277277 
1 1 1    6    3    6 o  212.027   2.5623  450.818   10.745  442.131   16.385  457.371   14.232  210.224   3.8969  213.829   3.3279 -3.604919 5.124540 
1 1 1    6    3    7 o  497.006   5.7055  2472.05   55.598  2485.34   87.871  2463.18   71.797  498.038   8.8217  495.973   7.2380 2.064941 11.41105 
1 1 1    6    3    8 o  318.606   4.0057  1019.29   24.973  999.057   39.448  1032.82   32.260  315.933   6.2431  321.279   5.0205 -5.345734 8.011369 
1 1 1    6    3    9 o  208.390   2.9228  444.631   11.356  405.464   19.609  464.397   13.930  201.307   4.8705  215.473   3.2324 -14.16571 5.845516 
1 1 1    6    3   10 o  233.973   3.2577  548.173   14.938  545.273   23.579  550.117   19.307  233.444   5.0503  234.501   4.1166 -1.057129 6.515497 
1 1 1    6    3   11 o  182.442   2.5331  332.942   9.2425  331.759   13.021  334.143   13.121  182.116   3.5749  182.769   3.5896 -0.6529846 5.066099 
1 1 1    6    3   12 o  407.268   4.0237  1661.72   32.424  1647.78   49.505  1672.20   42.909  405.747   6.1005  408.789   5.2483 -3.042633 8.047379 
1 1 1    6    3   13 o  402.866   4.7947  1632.33   37.768  1589.27   59.682  1661.10   48.777  398.360   7.4910  407.372   5.9868 -9.011932 9.589439 
1 1 1    6    3   14 o  573.156   7.7859  3298.84   71.337  3293.74  159.504  3300.12   79.758  572.258   13.936  574.054   6.9469 -1.796021 15.57185 
1 1 1    6    3   15 o  299.378   3.5706  889.625   20.225  919.615   35.069  874.679   24.756  303.090   5.7853  295.667   4.1865 7.422729 7.141152 
1 1 1    6    3   16 o  397.587   4.2933  1565.81   32.341  1635.23   56.047  1531.16   39.598  404.046   6.9357  391.128   5.0620 12.91757 8.586504 
1 1 1    6    3   17 o  288.304   3.6432  828.462   20.614  851.230   32.650  813.373   26.581  291.551   5.5994  285.056   4.6624 6.494659 7.286388 
1 1 1    6    3   18 o   40.611   3.0708   16.688   2.4675   14.621   3.6021   18.515   3.3869   38.212   4.7133   43.009   3.9374 -4.796814 6.141537 
1 1 1    6    3   19 o  400.588   6.6650  1640.61   49.868  1536.35   86.407  1692.68   61.064  390.466   11.065  410.711   7.4339 -20.24515 13.32999 
1 1 1    6    3   20 f  478.472   7.4144  2295.75   67.038  2350.69  116.179  2268.33   82.082  482.076   12.050  474.868   8.6426 7.208588 14.82885 
1 1 1    6    3   21 o  105.475   3.1636  109.726   6.3372  116.985   10.978  106.097   7.7609  108.020   5.0814  102.930   3.7700 5.089317 6.327225 
1 1 1    6    3   22 o  282.394   5.1172  821.283   26.885  747.140   46.545  858.406   32.934  272.292   8.5468  292.497   5.6299 -20.20547 10.23446 
1 1 1    6    3   23 o  111.800   2.6775  125.363   5.9747  134.493   8.4464  116.219   8.4526  115.887   3.6442  107.714   3.9237 8.172905 5.354956 
1 1 1    6    3   24 o  170.634   3.0692  291.975   10.469  282.574   14.853  301.256   14.758  167.895   4.4232  173.372   4.2562 -5.476944 6.138359 
1 1 1    6    3   25 o   46.007   4.3782   20.805   3.9830   25.376   6.1705   17.540   5.2150   50.245   6.1405   41.770   6.2425 8.475075 8.756406 
1 1 1    6    3   26 o  199.935   4.0467  400.201   15.342  397.408   18.872  405.645   26.347  199.048   4.7405  200.822   6.5598 -1.773544 8.093396 
1 1 1    6    3   27 o  291.132   5.1213  857.635   28.101  865.530   34.497  842.062   48.449  293.494   5.8770  288.771   8.3889 4.722809 10.24268 
1 1 1    6    3   28 o   69.827   3.2715   45.243   4.1633   57.985   8.0778   40.633   4.8583   75.981   5.3157   63.672   3.8151 12.30865 6.543013 
1 1 1    6    3   29 o   63.526   3.3517   36.797   3.4570   47.074   8.0086   34.444   3.8325   68.415   5.8529   58.636   3.2680 9.778938 6.703483 
1 1 1    6    3   30 o  137.486   2.6585  188.722   7.1251  192.975   11.495  186.068   9.0796  138.701   4.1439  136.271   3.3315 2.430496 5.317001 
1 1 1    6    3   31 o  137.438   2.8941  189.366   7.9507  195.825   11.478  183.409   11.023  139.686   4.1086  135.189   4.0770 4.497192 5.788181 
1 1 1    6    3   32 o   56.301   2.6790   31.689   2.8750   32.237   4.8881   31.399   3.5549   56.640   4.3150   55.961   3.1762 0.6787910 5.357956 
1 1 1    6    3   33 o   80.101   2.9156   65.351   4.6079   56.195   6.7509   73.336   6.3049   74.738   4.5164   85.465   3.6886 -10.72655 5.831249 
1 1 1    6    3   34 o   90.878   2.7761   82.881   5.0353   85.944   7.4096   80.252   6.8637   92.424   4.0085   89.333   3.8416 3.090775 5.552128 
1 1 1    6    3   35 o  155.503   3.0142  243.853   9.3703  243.058   13.439  244.605   13.072  155.236   4.3285  155.770   4.1959 -0.5336304 6.028382 
1 1 1    6    3   36 o   37.927   3.5296   14.581   2.6753   14.736   3.8681   14.439   3.7042   38.111   5.0748   37.743   4.9070 0.3676338 7.059222 
1 1 1    6    3   37 o   29.177   4.4201   9.0510   2.5012   8.7381   3.5262   9.3677   3.5482   28.645   6.3244   29.709   6.1767 -1.063995 8.840244 
1 1 1    6    3   38 o   69.506   2.8721   48.896   3.9919   47.933   5.6514   49.856   5.6394   68.813   4.1064   70.198   4.0168 -1.385452 5.744292 
1 1 1    6    3   39 o   25.748   4.7067   7.1366   2.4438   6.9036   3.4859   7.3618   3.4270   25.340   6.7537   26.157   6.5574 -0.8174343 9.413404 
1 1 1    6    3   40 o   36.887   4.3842   14.840   2.9875   16.367   3.7980   12.362   4.8382   40.048   4.7418   33.727   7.3756 6.321182 8.768311 
1 1 1    6    3   41 o  104.879   2.8449  111.945   5.9586  111.514   8.6554  112.333   8.2153  104.636   4.1360  105.122   3.9075 -0.4859695 5.689887 
1 1 1    6    3   42 o   40.389   4.3465   17.445   3.3567   16.398   5.1903   18.197   4.4009   38.840   6.9311   41.938   5.2468 -3.098511 8.693050 
1 1 1    6    3   43 o   32.745   5.0311   11.129   2.4446   12.518   6.2890   10.882   2.6532   32.884   9.2029   32.607   4.0685 0.2771721 10.06214 
1 1 1    6    3   44 o   27.724   4.2649   0.0000   0.0000  ?   ?    7.9226   2.3648  ?   ?    27.724   4.2649      ?      ? 
1 1 1    6    3   45 o   94.649   3.3430   95.189   5.4028   89.933   10.776   96.954   6.2443   91.803   5.8692   97.496   3.2024 -5.693436 6.685970 
1 1 1    6    3   46 o   55.858   2.4570   32.056   2.7440   31.936   3.9257   32.170   3.8371   55.736   3.5217   55.981   3.4271 -0.2446899 4.914047 
1 1 1    6    3   47 o   35.254   3.4417   12.901   2.3056   14.034   3.9895   12.333   2.8252   36.109   5.5243   34.400   4.1064 1.708874 6.883316 
1 1 1    6    3   48 o   32.099   3.4808   10.534   2.1810   13.149   3.5969   9.0139   2.7426   35.034   5.1335   29.164   4.7021 5.870382 6.961511 
1 1 1    6    3   49 o   37.103   3.3581   14.241   2.3570   16.354   4.1604   13.242   2.8602   38.715   5.3731   35.491   4.0295 3.223652 6.716136 
1 1 1    6    3   50 o   31.446   3.8338   10.252   2.2193   13.505   4.0294   8.8357   2.6590   34.230   6.1053   28.661   4.6387 5.569166 7.667595 
1 1 1    6    3   51 o   19.098   3.9127   4.1802   1.5805   4.6240   2.3104   3.7898   2.1667   19.985   5.5732   18.211   5.4934 1.774694 7.825491 
1 1 1    6    3   52 o   14.268   4.0038   1.6690   1.7455   2.4558   2.2114   0.3685   2.8430   15.319   5.5702   13.216   5.7527 2.102192 8.007524 
1 1 1    6    3   53 o   14.856   3.8434   1.3823   1.6790  -0.9029   2.1963   4.5957   2.6045   10.360   4.7279   19.353   6.0608 -8.992709 7.686759 
1 1 1    6    3   54 f   14.067   3.6777   2.0211   1.3615   2.1635   2.0540   1.9095   1.8184   14.441   5.3534   13.693   5.0440 0.7486506 7.355353 
1 1 1    6    4    0 o  348.552   4.6787  1217.24   46.088  1217.24   46.088  1217.24   46.088  348.552   6.6166  348.552   6.6166 -0.000000 0.000000 
1 1 1    6    4    1 o  485.638   5.5325  2349.88   52.790  2291.12   68.138  2438.11   83.492  478.187   7.1246  493.090   8.4662 -14.90210 11.06508 
1 1 1    6    4    2 o   55.218   2.2264   30.600   2.3964   30.951   3.0725   30.054   3.8290   55.626   2.7617   54.809   3.4930 0.8170700 4.452900 
1 1 1    6    4    3 o  648.966   7.3987  4255.34   93.742  4362.04  121.003  4095.18  148.250  659.492   9.1740  638.440   11.610 21.05200 14.79732 
1 1 1    6    4    4 o  324.388   4.0824  1055.51   25.913  1063.75   33.428  1043.09   41.020  326.015   5.1267  322.761   6.3546 3.253906 8.164839 
1 1 1    6    4    5 o   60.750   2.2748   37.546   2.6721   39.652   3.4266   34.278   4.2686   62.963   2.7211   58.536   3.6461 4.427029 4.549572 
1 1 1    6    4    6 o  414.355   5.2314  1719.52   43.345  1680.95   61.246  1758.21   61.354  409.694   7.4746  419.016   7.3212 -9.321716 10.46272 
1 1 1    6    4    7 o  441.890   5.8166  1955.89   51.405  1936.07   72.633  1975.78   72.761  439.645   8.2604  444.136   8.1913 -4.491455 11.63325 
1 1 1    6    4    8 o  322.701   4.5773  1042.51   29.538  1061.54   41.711  1023.36   41.835  325.660   6.4040  319.742   6.5419 5.917389 9.154683 
1 1 1    6    4    9 o  609.705   7.5605  3727.02   92.191  3758.81  130.354  3695.20  130.400  612.314   10.644  607.096   10.740 5.217285 15.12095 
1 1 1    6    4   10 f  682.077   7.4278  4645.87   99.442  4572.38  128.335  4756.30  157.311  675.507   9.4991  688.647   11.422 -13.14044 14.85566 
1 1 1    6    4   11 o  221.337   2.8210  490.156   12.484  475.981   17.638  504.384   17.672  218.128   4.0431  224.545   3.9351 -6.416092 5.641970 
1 1 1    6    4   12 o  604.945   6.1406  3666.45   74.294  3658.70  105.059  3674.20  105.077  604.305   8.6926  605.586   8.6756 -1.281067 12.28118 
1 1 1    6    4   13 o  537.964   6.8010  2902.13   73.151  2820.01  103.521  2984.02  103.380  530.342   9.7598  545.587   9.4742 -15.24579 13.60203 
1 1 1    6    4   14 o  787.489   12.078  6259.26  179.181  6249.58  310.466  6264.09  219.410  785.853   19.753  789.124   13.902 -3.270813 24.15509 
1 1 1    6    4   15 o  422.495   4.9855  1791.97   41.217  1767.92   65.211  1807.97   53.189  420.057   7.7621  424.933   6.2585 -4.875885 9.970927 
1 1 1    6    4   16 o  183.233   3.7675  332.095   13.051  348.217   22.741  324.178   15.936  186.480   6.0974  179.985   4.4270 6.494522 7.535007 
1 1 1    6    4   17 o  260.768   4.2799  683.895   19.297  675.949   38.568  686.549   22.288  259.634   7.4274  261.903   4.2549 -2.268829 8.559866 
1 1 1    6    4   18 o  118.664   3.3362  141.096   7.4424  140.727   12.957  141.278   9.0917  118.520   5.4663  118.807   3.8263 -0.2867432 6.672414 
1 1 1    6    4   19 o  296.118   4.7696  876.117   24.437  886.076   49.063  872.831   28.182  297.016   8.2592  295.220   4.7730 1.796234 9.539230 
1 1 1    6    4   20 o  220.613   4.2620  492.548   17.574  475.837   30.681  500.708   21.439  217.679   7.0472  223.547   4.7951 -5.868164 8.523908 
1 1 1    6    4   21 o  169.672   3.0401  288.437   10.313  288.231   14.765  288.634   14.412  169.609   4.3527  169.735   4.2454 -0.1265106 6.080285 
1 1 1    6    4   22 o  319.025   4.4363  1022.19   28.300  1006.86   40.197  1037.27   39.851  316.636   6.3476  321.414   6.1993 -4.777344 8.872565 
1 1 1    6    4   23 o  128.644   2.5845  167.779   6.4456  157.016   10.306  174.693   8.2606  125.188   4.1162  132.100   3.1267 -6.911858 5.169047 
1 1 1    6    4   24 o   70.189   3.1667   46.792   3.5872   53.865   8.1935   45.115   3.9899   73.247   5.5930   67.130   2.9718 6.117371 6.333494 
1 1 1    6    4   25 o  149.055   3.5539  219.726   9.8569  231.692   17.732  214.375   11.858  151.859   5.8383  146.251   4.0540 5.608429 7.107755 
1 1 1    6    4   26 o  303.760   4.2389  927.112   25.751  935.349   36.631  919.064   36.207  305.092   6.0033  302.429   5.9861 2.663483 8.477790 
1 1 1    6    4   27 o  249.694   3.7307  625.889   18.622  652.692   26.494  599.720   26.179  254.992   5.1950  244.396   5.3558 10.59560 7.461437 
1 1 1    6    4   28 o  233.123   4.4691  544.068   19.486  554.836   34.433  538.994   23.635  234.558   7.3400  231.689   5.1005 2.868912 8.938136 
1 1 1    6    4   29 o  213.679   3.9249  455.817   14.369  465.112   29.323  452.880   16.484  214.818   6.8251  212.539   3.8780 2.279037 7.849871 
1 1 1    6    4   30 o  191.702   2.9981  368.176   11.198  370.992   18.029  366.407   14.288  192.228   4.6894  191.175   3.7368 1.052704 5.996183 
1 1 1    6    4   31 o  119.066   2.5676  140.644   5.9663  149.062   9.6702  135.469   7.5813  121.878   3.9672  116.254   3.2607 5.623810 5.135213 
1 1 1    6    4   32 o   82.483   2.6380   68.019   4.1860   69.247   6.9731   67.328   5.2340   83.022   4.1996   81.943   3.1937 1.078682 5.275996 
1 1 1    6    4   33 o  160.656   2.7576  258.495   8.6497  263.013   13.877  255.625   11.061  161.722   4.2904  159.590   3.4655 2.132004 5.515224 
1 1 1    6    4   34 o   24.134   3.9190   5.7606   1.7554   7.2882   3.1404   5.0664   2.1171   26.294   6.0871   21.974   4.9379 4.320492 7.838070 
1 1 1    6    4   35 o  173.434   3.1689  303.802   10.986  298.143   15.704  309.225   15.374  171.819   4.5699  175.049   4.3913 -3.230011 6.337752 
1 1 1    6    4   36 o   53.363   2.9356   29.185   3.0674   26.323   4.7088   31.294   4.0429   50.995   4.6169   55.732   3.6271 -4.736519 5.871261 
1 1 1    6    4   37 o  126.674   3.4511  164.445   8.3795  168.208   10.525  157.932   13.848  128.972   4.0804  124.376   5.5669 4.595787 6.902177 
1 1 1    6    4   38 o   31.808   3.3437   9.9683   1.9881   11.171   3.5887   9.4358   2.3880   33.068   5.4263   30.547   3.9087 2.520800 6.687492 
1 1 1    6    4   39 o   42.269   3.4271   18.191   2.8940   17.077   4.0056   19.408   4.1858   40.908   4.8958   43.629   4.7971 -2.720375 6.854274 
1 1 1    6    4   40 o   34.454   5.2713   12.175   3.6323   12.175   3.6323  ?   ?    34.454   5.2713  ?   ?       ?      ? 
1 1 1    6    4   41 o   78.947   3.7143   65.855   5.3850   68.676   6.5352   59.889   9.5041   82.149   3.9776   75.744   6.2739 6.405594 7.428503 
1 1 1    6    4   42 o   54.889   3.2824   30.180   3.1717   32.633   6.2790   29.340   3.6751   56.011   5.6051   53.766   3.4176 2.245392 6.564826 
1 1 1    6    4   43 o   31.162   4.0443   10.607   2.2095   9.6877   4.0999   10.983   2.6230   29.555   7.0291   32.769   4.0022 -3.214390 8.088629 
1 1 1    6    4   44 o   37.136   5.1986   16.659   2.6121   13.198   6.9631   17.225   2.8179   33.175   9.8157   41.096   3.4284 -7.921646 10.39719 
1 1 1    6    4   45 o   40.148   4.9286   17.112   2.7402   19.083   7.1453   16.772   2.9670   39.880   9.1481   40.415   3.6707 -0.5350647 9.857104 
1 1 1    6    4   46 o   58.823   2.8464   36.559   3.1754   33.513   5.2825   38.283   3.9735   56.503   4.6745   61.144   3.2493 -4.640499 5.692893 
1 1 1    6    4   47 o   52.125   2.9557   28.889   2.9406   26.489   4.8218   30.310   3.7105   50.001   4.8217   54.248   3.4199 -4.247517 5.911385 
1 1 1    6    4   48 f   43.913   2.6197   19.979   2.2988   21.160   3.3159   18.885   3.1896   45.176   3.6700   42.649   3.7393 2.526424 5.239425 
1 1 1    6    4   49 o   13.083   3.2390   0.6164   1.3931  -3.0518   2.1026   3.4867   1.8599   8.4694   4.0925   17.697   5.0216 -9.227972 6.478063 
1 1 1    6    4   50 o   27.029   3.9441   8.3132   1.9825   7.9598   3.4293   8.4906   2.4296   25.824   6.6114   28.234   4.3025 -2.410547 7.888119 
1 1 1    6    4   51 o   42.174   2.5857   18.692   2.1777   19.245   3.1848   18.206   2.9844   42.718   3.7277   41.630   3.5845 1.087791 5.171486 
1 1 1    6    4   52 o   13.162   3.8680   1.0022   1.6748   1.1565   2.2276   0.8015   2.5399   13.130   5.3582   13.194   5.5798 -0.6376266E-01 7.735980 
1 1 1    6    4   53 o   17.133   4.1751   3.4715   1.7321   3.7810   2.2198   2.9898   2.7696   17.794   5.5998   16.472   6.1943 1.322842 8.350276 
1 1 1    6    4   54 o   14.579   3.6848   2.2707   1.4140   1.2137   2.1603   3.0630   1.8703   12.931   5.2767   16.228   5.1445 -3.297081 7.369512 
1 1 1    6    5    0 o  194.243   4.5730  378.821   25.063  378.821   25.063  378.821   25.063  194.243   6.4672  194.243   6.4672 -0.000000 0.000000 
1 1 1    6    5    1 o  140.892   3.6050  206.663   9.3602  221.403   11.463  177.176   16.213  148.759   3.8530  133.025   6.0941 15.73451 7.210018 
1 1 1    6    5    2 o   33.524   2.9947   10.888   1.8943   10.229   2.2915   12.310   3.3665   31.977   3.5830   35.072   4.7994 -3.095659 5.989383 
1 1 1    6    5    3 o  123.546   3.2703  153.169   7.5742  153.990   9.2370  151.486   13.233  124.066   3.7226  123.026   5.3780 1.040833 6.540674 
1 1 1    6    5    4 o  259.785   3.4523  672.626   17.599  661.661   22.699  689.154   27.868  257.157   4.4134  262.413   5.3099 -5.255920 6.904590 
1 1 1    6    5    5 o  412.010   5.4258  1700.16   44.709  1684.77   63.182  1715.59   63.274  410.140   7.7025  413.880   7.6440 -3.740234 10.85170 
1 1 1    6    5    6 o  584.065   7.1332  3419.97   83.320  3462.07  117.784  3377.80  117.882  587.673   10.021  580.458   10.154 7.215210 14.26650 
1 1 1    6    5    7 o  491.741   6.2076  2423.20   61.023  2504.71   86.253  2341.50   86.347  500.039   8.6246  483.444   8.9304 16.59564 12.41517 
1 1 1    6    5    8 o  534.349   8.3996  2911.73   83.883  2728.44  145.251  3003.44  102.748  521.205   13.934  547.494   9.3835 -26.28839 16.79914 
1 1 1    6    5    9 o  483.414   6.1192  2340.84   59.162  2351.23   83.644  2330.43   83.691  484.490   8.6322  482.339   8.6755 2.151764 12.23844 
1 1 1    6    5   10 o  562.945   6.2336  3172.14   68.773  3161.91   88.741  3187.52  108.822  561.908   7.8964  563.982   9.6476 -2.073486 12.46715 
1 1 1    6    5   11 o  457.671   5.7998  2098.06   53.082  2057.33   74.945  2139.06   75.193  453.208   8.2682  462.134   8.1355 -8.925812 11.59955 
1 1 1    6    5   12 o  570.012   8.7708  3283.86   93.965  3197.74  162.614  3327.04  115.131  563.965   14.417  576.058   9.9930 -12.09296 17.54170 
1 1 1    6    5   13 o  455.858   7.1890  2103.23   61.536  2028.53  106.432  2140.75   75.419  449.480   11.839  462.237   8.1580 -12.75671 14.37800 
1 1 1    6    5   14 o  456.616   8.3156  2097.33   75.759  2264.03  107.142  1930.65  107.137  474.868   11.281  438.363   12.220 36.50479 16.63127 
1 1 1    6    5   15 o  482.592   7.5735  2363.42   68.555  2262.71  118.571  2414.00   84.022  474.454   12.496  490.729   8.5610 -16.27484 15.14692 
1 1 1    6    5   16 o  616.586   9.3671  3836.32  108.791  3804.32  188.279  3852.35  133.296  613.926   15.334  619.247   10.763 -5.321594 18.73415 
1 1 1    6    5   17 o  279.146   4.9046  788.589   25.750  759.568   44.381  803.316   31.616  275.108   8.0660  283.185   5.5822 -8.076080 9.809276 
1 1 1    6    5   18 o  205.554   4.0842  422.954   15.857  422.062   19.445  424.724   27.395  205.300   4.7359  205.807   6.6555 -0.5079041 8.168472 
1 1 1    6    5   19 o  178.847   3.8185  321.732   12.881  324.244   15.813  316.779   22.205  179.949   4.3938  177.745   6.2464 2.203720 7.636914 
1 1 1    6    5   20 o  235.813   4.4418  561.167   19.703  567.304   24.146  548.938   34.084  237.901   5.0748  233.726   7.2914 4.175171 8.883623 
1 1 1    6    5   21 o  383.370   4.9949  1477.43   38.290  1516.62   54.283  1438.62   54.018  388.452   6.9871  378.288   7.1398 10.16388 9.989780 
1 1 1    6    5   22 o  203.727   3.3359  416.197   13.585  409.586   19.427  422.525   19.005  202.134   4.8054  205.320   4.6282 -3.186127 6.671780 
1 1 1    6    5   23 f  243.101   3.5909  592.726   17.456  593.119   24.914  592.346   24.466  243.174   5.1227  243.028   5.0335 0.1458130 7.181844 
1 1 1    6    5   24 o  101.271   3.1075   98.335   5.7024  113.420   10.965   92.742   6.6764  106.314   5.1568   96.227   3.4691 10.08669 6.215040 
1 1 1    6    5   25 o  238.865   3.5926  572.514   17.160  576.321   24.534  568.869   24.010  239.636   5.1190  238.094   5.0420 1.541641 7.185153 
1 1 1    6    5   26 f  201.897   3.2488  408.647   13.115  414.478   18.820  403.142   18.285  203.293   4.6288  200.502   4.5599 2.790848 6.497563 
1 1 1    6    5   27 o  104.392   3.2891  109.424   6.3560  109.039   11.388  109.598   7.6600  104.197   5.4647  104.588   3.6620 -0.3907242 6.578225 
1 1 1    6    5   28 o  159.860   3.4607  249.368   10.256  275.530   18.769  238.231   12.246  165.567   5.6682  154.153   3.9720 11.41396 6.921352 
1 1 1    6    5   29 o  184.644   4.0160  340.430   13.779  349.330   24.687  336.402   16.607  186.199   6.6292  183.088   4.5352 3.110886 8.032101 
1 1 1    6    5   30 o  116.006   3.3343  133.170   7.3099  141.054   12.772  129.329   8.9143  118.449   5.3913  113.562   3.9249 4.887535 6.668666 
1 1 1    6    5   31 o  186.022   2.9157  345.837   10.602  354.833   16.987  340.097   13.569  187.920   4.5197  184.124   3.6847 3.795853 5.831361 
1 1 1    6    5   32 o  136.226   2.5906  182.786   6.8834  201.467   11.255  171.624   8.7001  141.640   3.9732  130.812   3.3254 10.82829 5.181170 
1 1 1    6    5   33 o  114.794   2.5888  131.466   5.7965  136.256   9.3644  128.490   7.3803  116.428   4.0215  113.161   3.2610 3.266678 5.177521 
1 1 1    6    5   34 o   45.321   2.9373   20.827   2.4863   20.266   4.3530   21.099   3.0289   44.808   4.8574   45.834   3.3042 -1.026241 5.874686 
1 1 1    6    5   35 o   26.453   4.1439   8.2218   1.9845   4.8741   3.8229   9.4569   2.3219   22.262   7.3712   30.643   3.7886 -8.381594 8.287807 
1 1 1    6    5   36 o   41.795   3.4026   17.973   2.4725   17.149   4.8452   18.263   2.8751   40.997   5.9092   42.594   3.3750 -1.597141 6.805129 
1 1 1    6    5   37 o   51.759   2.8264   26.908   2.8993   28.385   4.4558   25.824   3.8180   52.952   4.2074   50.566   3.7753 2.385174 5.652869 
1 1 1    6    5   38 o   38.210   3.2927   15.171   2.4446   13.117   3.7765   16.652   3.2073   35.849   5.2672   40.570   3.9528 -4.721695 6.585471 
1 1 1    6    5   39 o   80.613   2.7952   66.023   4.4779   64.258   6.6686   67.473   6.0429   79.563   4.1908   81.663   3.6999 -2.099960 5.590319 
1 1 1    6    5   40 o   60.156   5.6865   37.284   6.8415   37.284   6.8415  ?   ?    60.156   5.6865  ?   ?       ?      ? 
1 1 1    6    5   41 o   81.346   3.3515   66.651   5.2828   72.862   8.7714   63.116   6.6176   84.047   5.2182   78.645   4.2073 5.402115 6.703049 
1 1 1    6    5   42 o   58.976   4.1447   36.367   4.8820   36.720   6.7520   35.981   7.0673   59.350   5.6883   58.602   6.0298 0.7475929 8.289458 
1 1 1    6    5   43 o   21.346   4.8504   4.7948   2.3663   4.0029   3.3296   5.6030   3.3637   19.974   6.8759   22.718   6.8430 -2.743267 9.700766 
1 1 1    6    5   44 o   16.342   4.9822   1.3810   1.6662  -1.5225   7.0187   1.5545   1.7153   19.280   8.6748   13.404   4.9026 5.876816 9.964323 
1 1 1    6    5   45 o   77.304   3.5964   57.405   4.2405   72.023   10.523   54.571   4.6334   81.478   6.4576   73.129   3.1679 8.348953 7.192808 
1 1 1    6    5   46 o   20.195   4.1459   4.7873   1.8024   2.6770   3.3086   5.6778   2.1493   17.562   6.7230   22.828   4.8533 -5.266092 8.291806 
1 1 1    6    5   47 o   33.175   3.7346   11.829   2.2051   12.250   4.0260   11.648   2.6355   32.894   6.3462   33.455   3.9389 -0.5614548 7.469206 
1 1 1    6    5   48 f   77.413   2.7306   63.067   4.0268   60.069   6.7097   64.754   5.0342   75.458   4.4460   79.368   3.1714 -3.909637 5.461191 
1 1 1    6    5   49 o   42.212   3.0723   18.069   2.4700   21.728   4.3364   16.311   3.0052   44.952   4.8234   39.472   3.8068 5.479603 6.144620 
1 1 1    6    5   50 o   36.658   2.8184   14.156   2.0606   15.670   2.9844   12.777   2.8487   38.584   3.8673   34.733   4.1009 3.851124 5.636786 
1 1 1    6    5   51 o   23.120   3.5997   6.1189   1.6205   5.5448   2.3573   6.6334   2.2314   21.893   5.4083   24.348   4.7520 -2.454718 7.199371 
1 1 1    6    5   52 o   26.644   3.9161   8.4169   2.0104   9.3247   2.6053   7.0806   3.1609   29.270   4.4504   24.017   6.4449 5.253408 7.832188 
1 1 1    6    5   53 o   20.597   4.2099   5.2607   1.8545   6.0495   2.5624   4.3930   2.6875   22.301   5.7181   18.893   6.1804 3.407850 8.419823 
1 1 1    6    5   54 o   16.122   3.8249   2.9016   1.4815   4.0016   2.2016   1.9913   2.0029   18.217   5.5460   14.028   5.2690 4.189075 7.649870 
1 1 1    6    6    0 o  317.583   6.2107  1012.02   55.694  1012.02   55.694  1012.02   55.694  317.583   8.7833  317.583   8.7833 -0.000000 0.000000 
1 1 1    6    6    1 o  290.483   5.8005  845.863   33.671  805.411   47.587  886.420   47.649  283.511   8.3925  297.454   8.0094 -13.94299 11.60104 
1 1 1    6    6    2 o  283.995   5.0523  819.012   26.859  774.940   46.501  841.076   32.902  278.106   8.3604  289.883   5.6751 -11.77658 10.10457 
1 1 1    6    6    3 o  165.711   4.2321   0.0000   0.0000  ?   ?   274.732   14.026  ?   ?   165.711   4.2321      ?      ? 
1 1 1    6    6    4 o  153.262   4.1063   0.0000   0.0000  ?   ?   234.992   12.587  ?   ?   153.262   4.1063      ?      ? 
1 1 1    6    6    5 o  275.123   4.8136  756.365   25.037  762.086   43.215  753.475   30.717  275.855   7.8328  274.391   5.5973 1.463623 9.627200 
1 1 1    6    6    6 o  577.716   8.8322  3358.59   96.117  3322.70  166.292  3376.59  117.785  575.038   14.459  580.393   10.147 -5.355286 17.66442 
1 1 1    6    6    7 o  308.293   5.2539  948.760   30.642  960.453   52.877  942.847   37.599  309.657   8.5380  306.928   6.1251 2.728729 10.50778 
1 1 1    6    6    8 o  598.470   9.0211  3553.34  102.367  3723.92  177.232  3467.96  125.398  608.795   14.556  588.145   10.660 20.64996 18.04224 
1 1 1    6    6    9 o  171.926   2.9948  295.638   10.296  290.179   14.442  301.282   14.683  170.312   4.2399  173.540   4.2306 -3.228027 5.989555 
1 1 1    6    6   10 o  384.866   5.0417  1483.19   38.802  1507.61   54.761  1458.56   54.987  388.053   7.0559  381.678   7.2034 6.374756 10.08332 
1 1 1    6    6   11 o  255.146   3.7186  651.447   18.975  651.769   26.704  651.118   26.966  255.210   5.2318  255.081   5.2857 0.1291809 7.437118 
1 1 1    6    6   12 o  553.218   8.4476  3086.23   87.946  3031.73  152.169  3113.57  107.767  549.160   13.855  557.276   9.6691 -8.115784 16.89514 
1 1 1    6    6   13 o  455.365   7.1269  2082.87   61.187  2071.34  105.821  2088.67   74.994  454.181   11.650  456.550   8.2131 -2.368896 14.25372 
1 1 1    6    6   14 o  130.921   3.4244  169.784   8.5127  166.107   10.448  177.045   14.682  128.849   4.0545  132.993   5.5197 -4.144394 6.848800 
1 1 1    6    6   15 o  256.951   5.3709  661.575   27.601  662.799   38.970  660.343   39.098  257.191   7.5761  256.711   7.6151 0.4796143 10.74184 
1 1 1    6    6   16 o   68.658   3.2555   47.635   4.2508   48.684   5.2839   45.710   7.1565   69.751   3.7877   67.566   5.2960 2.185493 6.511097 
1 1 1    6    6   17 o   69.662   3.2513   48.973   4.3093   49.868   5.3539   47.326   7.2618   70.587   3.7924   68.737   5.2823 1.850563 6.502693 
1 1 1    6    6   18 o   50.961   3.3872   26.611   3.2485   27.927   4.0255   24.155   5.5002   52.822   3.8105   49.100   5.6011 3.722115 6.774354 
1 1 1    6    6   19 o  203.743   3.9774  411.460   15.371  401.821   18.839  430.658   26.586  200.287   4.7031  207.200   6.4156 -6.913010 7.954792 
1 1 1    6    6   20 o   30.157   4.1113   9.7669   2.3256   11.113   2.9640   7.6112   3.7510   33.304   4.4500   27.009   6.9143 6.294203 8.222550 
1 1 1    6    6   21 o  180.410   3.8707  330.110   13.115  337.334   16.096  315.835   22.625  183.481   4.3862  177.339   6.3790 6.142578 7.741441 
1 1 1    6    6   22 o  289.065   4.9995  835.855   27.313  827.269   33.454  853.018   47.300  287.099   5.8262  291.032   8.1263 -3.933075 9.999043 
1 1 1    6    6   23 o   54.507   6.1061   29.842   6.6565   29.842   6.6565  ?   ?    54.507   6.1061  ?   ?       ?      ? 
1 1 1    6    6   24 o  168.391   3.7170  281.584   11.640  292.814   20.894  276.530   14.017  170.689   6.1205  166.093   4.2196 4.595230 7.434065 
1 1 1    6    6   25 o  141.103   2.6727  198.463   7.5189  221.637   11.053  178.504   10.258  148.735   3.7158  133.471   3.8428 15.26378 5.345442 
1 1 1    6    6   26 o  128.911   2.7536  166.225   7.0887  171.712   10.370  161.413   9.7120  130.899   3.9611  126.922   3.8260 3.977486 5.507162 
1 1 1    6    6   27 o   74.709   2.7931   56.321   4.1152   53.502   6.2820   58.440   5.4465   73.045   4.3001   76.374   3.5657 -3.329117 5.586120 
1 1 1    6    6   28 o  317.522   5.2778  1008.84   31.470  1041.93   55.332  993.024   38.261  320.863   8.6223  314.181   6.0889 6.682465 10.55553 
1 1 1    6    6   29 o  241.216   4.4450  580.963   20.023  599.689   35.587  572.288   24.221  243.746   7.2999  238.686   5.0739 5.060074 8.890096 
1 1 1    6    6   30 o   82.039   2.7524   67.625   4.4646   66.639   6.8235   68.363   5.9037   81.497   4.1863   82.582   3.5745 -1.084816 5.504758 
1 1 1    6    6   31 o   79.236   3.4334   65.101   4.9164   58.482   8.9269   67.983   5.8901   76.151   5.8613   82.322   3.5775 -6.170639 6.866856 
1 1 1    6    6   32 o  226.096   3.4915  514.527   15.783  517.631   22.632  511.587   22.022  226.743   4.9906  225.448   4.8841 1.295303 6.982912 
1 1 1    6    6   33 f   98.851   2.5165   97.525   4.8124  100.529   7.9334   95.776   6.0533   99.997   3.9668   97.706   3.0977 2.290970 5.033052 
1 1 1    6    6   34 o   80.565   2.4757   64.759   3.8431   66.984   6.4019   63.506   4.8053   81.587   3.9234   79.542   3.0206 2.045090 4.951427 
1 1 1    6    6   35 o   76.859   2.6427   60.005   3.8538   57.867   6.5238   61.151   4.7763   75.708   4.3086   78.011   3.0613 -2.302521 5.285366 
1 1 1    6    6   36 o   29.921   3.8428   9.9807   1.9944   7.7101   3.6495   10.948   2.3815   26.883   6.7835   32.959   3.6127 -6.075880 7.685506 
1 1 1    6    6   37 o  141.027   2.6563  198.121   7.3210  213.669   11.855  188.536   9.3079  145.311   4.0791  136.742   3.4034 8.568207 5.312517 
1 1 1    6    6   38 o  106.723   3.3887  115.567   6.8854  117.057   11.708  114.779   8.5131  106.964   5.4730  106.481   3.9975 0.4833221 6.777444 
1 1 1    6    6   39 o   70.007   5.3508   50.225   7.4918   50.225   7.4918  ?   ?    70.007   5.3508  ?   ?       ?      ? 
1 1 1    6    6   40 o   84.177   3.7963   73.018   6.3621   70.264   9.3426   75.399   8.6877   82.569   5.6575   85.786   5.0636 -3.217545 7.592567 
1 1 1    6    6   41 o   71.749   2.7384   51.749   3.8977   57.539   5.9952   47.509   5.1299   75.143   3.9892   68.354   3.7525 6.789352 5.476707 
1 1 1    6    6   42 o   58.946   2.8918   35.658   3.3753   34.584   5.1006   36.494   4.5021   58.053   4.3931   59.838   3.7619 -1.785343 5.783685 
1 1 1    6    6   43 o   28.406   4.4177   9.6578   2.7769   2.0007   4.2694   15.272   3.6559   18.375   7.4463   38.437   4.7556 -20.06241 8.835382 
1 1 1    6    6   44 o   45.788   6.0187   24.398   5.0437   22.060   8.6160   25.616   6.2210   42.618   10.224   48.958   6.3534 -6.340027 12.03747 
1 1 1    6    6   45 o   20.452   5.2234   4.2943   3.0221  -5.7320   7.1810   6.4523   3.3315   16.997   8.0150   23.907   6.7006 -6.909939 10.44688 
1 1 1    6    6   46 o   95.275   2.9458   94.150   5.6005  103.352   8.1156   85.784   7.7385   99.795   4.0661   90.755   4.2634 9.040100 5.891503 
1 1 1    6    6   47 o   52.065   3.2334   28.681   3.3579   27.279   4.8410   29.981   4.6615   50.713   4.7730   53.416   4.3634 -2.703434 6.466872 
1 1 1    6    6   48 o   34.968   3.2171   11.812   2.1414   17.167   3.8094   9.3383   2.5892   40.168   4.7419   29.768   4.3489 10.39966 6.434151 
1 1 1    6    6   49 o   20.588   5.7065   2.3263   1.7818   10.039   7.5446   1.8707   1.8337   27.182   10.223   13.994   5.0739 13.18831 11.41308 
1 1 1    6    6   50 o   8.7438   3.0882  -2.9040   1.2886  -3.7054   3.3415  -2.7640   1.3966   11.108   5.3172   6.3796   3.1425 4.728390 6.176423 
1 1 1    6    6   51 o   37.759   3.7915   15.601   2.8143   17.956   4.5077   14.097   3.6028   39.810   5.6615   35.708   5.0448 4.101749 7.583025 
1 1 1    6    6   52 f   20.342   3.8943   4.7240   1.5730   5.3934   2.6368   4.3541   1.9600   21.227   5.9650   19.458   5.0081 1.768295 7.788620 
1 1 1    6    6   53 o   24.618   4.2813   7.4929   2.0979   6.9012   2.9624   8.0883   2.9715   23.489   6.2103   25.746   5.8950 -2.257420 8.562648 
1 1 1    6    6   54 o   10.561   3.1529   0.3434   1.1520  -0.1648   1.5608   0.9517   1.7074   9.4918   4.1920   11.631   4.7108 -2.138960 6.305882 
1 1 1    6    7    0 o  608.529   10.688  3720.62  183.716  3720.62  183.716  3720.62  183.716  608.529   15.116  608.529   15.116 -0.000000 0.000000 
1 1 1    6    7    1 o   38.001   3.8058   14.865   2.7585   11.471   3.9118   18.221   3.8906   33.326   6.0958   42.675   4.5584 -9.349262 7.611643 
1 1 1    6    7    2 o  319.092   5.3282  1011.04   32.186  1046.09   55.753  993.517   39.418  323.136   8.6268  315.049   6.2559 8.087646 10.65639 
1 1 1    6    7    3 o  215.634   4.3336  476.619   17.398  433.832   30.106  498.070   21.318  208.155   7.2317  223.114   4.7773 -14.95837 8.667222 
1 1 1    6    7    4 o  553.457   8.5674  3104.70   88.927  2983.09  154.006  3165.52  108.920  544.903   14.132  562.012   9.6902 -17.10907 17.13476 
1 1 1    6    7    5 o   39.316   3.7369   17.203   2.5213   12.085   4.3606   19.773   3.0902   34.171   6.6167   44.461   3.4751 -10.28996 7.473815 
1 1 1    6    7    6 o   67.200   2.5569   45.183   3.4349   43.565   4.8537   46.807   4.8617   65.994   3.6774   68.406   3.5536 -2.411980 5.113810 
1 1 1    6    7    7 o  108.433   2.6426  117.609   5.7306  117.236   8.0628  117.991   8.1465  108.259   3.7239  108.606   3.7505 -0.3476334 5.285180 
1 1 1    6    7    8 o  556.300   6.8891  3101.56   76.640  3048.85  108.361  3154.31  108.409  551.561   9.8231  561.040   9.6615 -9.478760 13.77813 
1 1 1    6    7    9 o  526.511   6.1123  2782.81   62.977  2805.73   81.260  2748.35   99.652  529.328   7.6758  523.694   9.5144 5.633484 12.22461 
1 1 1    6    7   10 o  524.776   7.6543  2781.72   69.290  2801.49   80.007  2722.41  138.590  528.919   7.5632  520.634   13.310 8.285156 15.30860 
1 1 1    6    7   11 o  407.262   6.3390  1685.32   44.380  1708.15   51.242  1616.80   88.776  413.085   6.2024  401.439   11.057 11.64627 12.67797 
1 1 1    6    7   12 o  356.988   5.9074  1295.10   39.497  1330.54   48.414  1224.58   68.296  364.529   6.6407  349.447   9.7721 15.08191 11.81489 
1 1 1    6    7   13 o  296.632   5.1097  875.765   28.688  864.300   35.163  898.592   49.615  293.823   5.9836  299.440   8.2846 -5.616882 10.21947 
1 1 1    6    7   14 o  174.206   3.8179  305.701   12.519  309.580   15.356  298.015   21.616  175.893   4.3652  172.519   6.2649 3.374588 7.635745 
1 1 1    6    7   15 o  378.279   7.1038  1436.72   53.740  1456.21   75.972  1417.20   76.029  380.857   9.9738  375.701   10.118 5.156372 14.20765 
1 1 1    6    7   16 o  480.013   8.6589  2323.24   83.097  2249.38  117.461  2397.24  117.572  472.315   12.435  487.712   12.053 -15.39771 17.31778 
1 1 1    6    7   17 o  162.290   3.0457  263.722   9.8772  249.789   13.896  277.949   14.042  157.953   4.3988  166.627   4.2136 -8.673996 6.091311 
1 1 1    6    7   18 o  131.278   2.7326  172.478   7.1735  168.579   10.079  176.482   10.212  129.773   3.8833  132.782   3.8455 -3.008514 5.465123 
1 1 1    6    7   19 o  228.877   4.3590  523.396   18.869  518.951   23.136  532.224   32.607  227.552   5.0837  230.203   7.0823 -2.650925 8.717940 
1 1 1    6    7   20 o  295.092   5.0928  871.685   28.411  864.043   34.823  886.901   49.136  293.417   5.9340  296.768   8.2785 -3.350922 10.18555 
1 1 1    6    7   21 o  258.024   4.6710  667.255   22.773  664.029   27.922  673.661   39.355  257.288   5.4262  258.760   7.6045 -1.472595 9.342006 
1 1 1    6    7   22 o  186.622   4.4503  349.040   16.610  349.040   16.610  ?   ?   186.622   4.4503  ?   ?       ?      ? 
1 1 1    6    7   23 o  168.717   4.4197  286.139   14.907  282.341   21.311  289.778   20.860  167.606   6.3576  169.828   6.1414 -2.221756 8.839401 
1 1 1    6    7   24 o  202.342   6.7960  412.015   27.503  412.015   27.503  ?   ?   202.342   6.7960  ?   ?       ?      ? 
1 1 1    6    7   25 o   69.615   4.1039   48.574   5.7138   48.574   5.7138  ?   ?    69.615   4.1039  ?   ?       ?      ? 
1 1 1    6    7   26 o  227.380   3.2283  517.873   14.628  581.279   21.110  459.314   20.287  240.777   4.3838  213.983   4.7404 26.79388 6.456676 
1 1 1    6    7   27 o   51.982   2.5631   25.113   2.5626   35.299   4.4164   19.943   3.1465   59.350   3.7206   44.615   3.5263 14.73474 5.126207 
1 1 1    6    7   28 o  118.015   3.3407  134.614   7.0480  151.375   13.785  128.682   8.2009  122.715   5.6167  113.315   3.6186 9.399544 6.681477 
1 1 1    6    7   29 o  114.536   3.3828  126.595   6.9449  143.324   13.543  120.627   8.0895  119.375   5.6726  109.697   3.6872 9.677795 6.765596 
1 1 1    6    7   30 o   99.987   2.6746   99.527   5.3287  110.159   7.9453   90.835   7.1839  104.804   3.7906   95.170   3.7743 9.634026 5.349142 
1 1 1    6    7   31 o  158.775   2.9907  252.773   9.4874  264.307   13.798  242.431   13.066  162.200   4.2535  155.350   4.2053 6.849304 5.981382 
1 1 1    6    7   32 o  134.869   2.7761  181.836   7.4706  197.779   11.003  168.202   10.175  140.329   3.9205  129.410   3.9315 10.91879 5.552201 
1 1 1    6    7   33 o  105.601   2.6672  111.461   5.6159  120.423   8.3504  104.059   7.5884  109.449   3.8147  101.754   3.7288 7.695717 5.334434 
1 1 1    6    7   34 o   36.858   3.0254   13.517   2.1659   14.415   3.5601   12.989   2.7290   37.788   4.7106   35.929   3.7978 1.858643 6.050869 
1 1 1    6    7   35 o   65.238   2.7765   42.622   3.5788   44.745   5.5637   41.124   4.6741   66.578   4.1783   63.898   3.6575 2.680641 5.552961 
1 1 1    6    7   36 o   73.833   2.9627   53.623   3.8640   58.288   7.6374   52.018   4.4797   75.757   5.0407   71.909   3.1148 3.847786 5.925405 
1 1 1    6    7   37 o   47.852   3.3287   23.327   2.6780   23.146   5.5641   23.382   3.0551   47.524   5.8540   48.179   3.1705 -0.6554832 6.657492 
1 1 1    6    7   38 o   18.660   4.2908   3.3248   1.6845   3.8071   3.2567   3.1486   1.9683   19.869   6.8035   17.450   5.2302 2.419222 8.581547 
1 1 1    6    7   39 o   27.245   5.9872   7.9409   3.1739   7.9409   3.1739  ?   ?    27.245   5.9872  ?   ?       ?      ? 
1 1 1    6    7   40 o   52.701   2.7784   28.649   2.7485   26.834   4.7109   29.586   3.3842   51.270   4.5943   54.133   3.1258 -2.862907 5.556797 
1 1 1    6    7   41 o   68.925   2.4715   46.943   3.2809   52.887   5.5635   43.774   4.0624   72.071   3.8598   65.780   3.0879 6.290955 4.942942 
1 1 1    6    7   42 o   70.369   2.7828   50.546   3.8682   50.899   5.9611   50.289   5.0839   70.466   4.2298   70.273   3.6173 0.1925201 5.565553 
1 1 1    6    7   43 f   49.193   3.0386   24.173   2.8608   27.417   4.9256   22.521   3.5144   51.443   4.7874   46.943   3.7433 4.500595 6.077113 
1 1 1    6    7   44 o   17.474   5.3377   0.0000   0.0000  ?   ?    3.2389   2.0371  ?   ?    17.474   5.3377      ?      ? 
1 1 1    6    7   45 o   50.360   3.9483   0.0000   0.0000  ?   ?    26.207   3.9767  ?   ?    50.360   3.9483      ?      ? 
1 1 1    6    7   46 o   20.289   4.8860   4.3262   2.5303   1.8084   3.8670   6.2114   3.3461   17.208   7.0473   23.370   6.7695 -6.162104 9.771906 
1 1 1    6    7   47 o   69.151   3.1239   50.299   4.3052   50.449   6.3591   50.172   5.8496   69.101   4.6013   69.201   4.2265 -0.9997559E-01 6.247816 
1 1 1    6    7   48 o   29.299   4.6722   8.8630   2.5834   14.474   4.5887   6.2590   3.1259   35.378   6.7278   23.219   6.4850 12.15931 9.344470 
1 1 1    6    7   49 o   29.347   5.7474   6.5532   2.6195   20.196   7.4237   4.6130   2.7996   38.684   9.6231   20.010   6.2871 18.67312 11.49481 
1 1 1    6    7   50 o   38.005   5.1958   20.782   4.1741   31.827   5.4389   4.9556   6.5107   54.036   5.0327   21.974   9.0915 32.06163 10.39154 
1 1 1    6    7   51 o   21.798   5.7954   6.0057   3.4333   6.5352   4.3447   5.1253   5.6023   22.533   7.8450   21.063   8.5324 1.469328 11.59076 
1 1 1    6    7   52 f   18.372   4.7661   3.4755   2.0513   4.9414   4.1359   2.9973   2.3623   20.269   7.5799   16.476   5.7801 3.792463 9.532261 
1 1 1    6    7   53 o   31.630   4.6601   11.172   2.9480   11.172   2.9480  ?   ?    31.630   4.6601  ?   ?       ?      ? 
1 1 1    6    7   54 o   35.219   3.1057   13.729   2.1371   13.371   2.7373   14.288   3.4202   35.011   3.9091   35.427   4.8271 -0.4156685 6.211445 
1 1 1    6    8    0 o  640.110   11.197  4116.83  202.446  4116.83  202.446  4116.83  202.446  640.110   15.835  640.110   15.835 -0.000000 0.000000 
1 1 1    6    8    1 o  464.073   8.3777  2161.21   77.724  2234.19  109.951  2088.31  109.886  471.931   11.649  456.215   12.043 15.71600 16.75532 
1 1 1    6    8    2 o  216.778   4.8629  471.439   21.016  428.254   29.727  514.595   29.716  206.820   7.1866  226.735   6.5531 -19.91472 9.725771 
1 1 1    6    8    3 o  105.414   3.7256  111.386   7.8373  103.309   11.118  119.364   11.050  101.606   5.4711  109.222   5.0583 -7.615799 7.451123 
1 1 1    6    8    4 o  424.397   6.6230  1790.38   53.218  1761.06   65.202  1848.87   92.112  419.365   7.7739  429.429   10.725 -10.06396 13.24602 
1 1 1    6    8    5 o  387.379   6.1629  1482.88   45.319  1440.72   55.525  1567.00   78.434  379.341   7.3187  395.418   9.9178 -16.07669 12.32582 
1 1 1    6    8    6 o  481.423   7.4115  2302.12   67.591  2258.41   82.809  2389.37  116.997  474.822   8.7200  488.025   11.987 -13.20294 14.82296 
1 1 1    6    8    7 o  356.497   5.9040  1281.20   39.583  1297.70   48.519  1248.36   68.450  360.051   6.7378  352.944   9.6970 7.106964 11.80801 
1 1 1    6    8    8 o  143.179   3.5544  209.868   9.5084  219.281   11.686  191.435   16.354  148.054   3.9467  138.303   5.9125 9.750854 7.108719 
1 1 1    6    8    9 o  378.392   6.1676  1439.29   43.959  1448.93   53.879  1420.10   76.026  380.414   7.0816  376.370   10.100 4.043243 12.33518 
1 1 1    6    8   10 o  343.621   5.3337  1178.27   31.810  1173.98   36.739  1191.13   63.578  342.504   5.3632  344.739   9.2211 -2.235809 10.66743 
1 1 1    6    8   11 o  259.280   4.1055  668.329   17.074  665.262   19.085  680.630   38.216  257.875   3.7004  260.685   7.3298 -2.810059 8.210946 
1 1 1    6    8   12 o  341.191   5.1074  1141.63   28.123  1125.22   31.429  1207.57   63.001  335.328   4.6862  347.054   9.0765 -11.72629 10.21486 
1 1 1    6    8   13 o  389.613   5.1576  1520.83   40.179  1479.64   56.776  1562.15   56.868  384.319   7.3865  394.908   7.2001 -10.58817 10.31514 
1 1 1    6    8   14 o  401.522   5.1516  1615.40   41.365  1586.28   58.470  1644.58   58.528  397.892   7.3475  405.152   7.2229 -7.259888 10.30320 
1 1 1    6    8   15 o  180.603   3.8046  318.222   13.128  299.836   16.110  354.570   22.651  173.068   4.6542  188.138   6.0198 -15.06960 7.609181 
1 1 1    6    8   16 o   59.592   3.7267   35.555   4.4317   35.329   6.0595   35.814   6.4983   59.392   5.1012   59.792   5.4341 -0.3997955 7.453334 
1 1 1    6    8   17 o   92.646   2.6809   86.154   4.9532   91.227   6.8968   80.750   7.1183   95.474   3.6119   89.817   3.9627 5.657219 5.361752 
1 1 1    6    8   18 f   39.968   3.0870   15.887   2.4562   14.913   3.2865   17.118   3.6967   38.592   4.2580   41.343   4.4707 -2.751663 6.173972 
1 1 1    6    8   19 o  100.024   3.2479  100.854   6.1604  102.184   7.6157   98.336   10.478  101.017   3.7695   99.031   5.2902 1.986008 6.495814 
1 1 1    6    8   20 o  248.124   4.5311  618.143   21.231  617.817   26.044  618.791   36.656  248.202   5.2465  248.047   7.3890 0.1549072 9.062121 
1 1 1    6    8   21 o   89.415   3.1571   80.943   5.3391   82.736   6.5984   77.544   9.0865   90.896   3.6297   87.934   5.1667 2.961983 6.314206 
1 1 1    6    8   22 o  317.068   8.9161  1014.60   56.540  1014.60   56.540  ?   ?   317.068   8.9161  ?   ?       ?      ? 
1 1 1    6    8   23 o   71.483   3.1763   49.014   4.3690   43.722   5.3725   59.346   7.5071   66.051   4.0670   76.916   4.8800 -10.86566 6.352559 
1 1 1    6    8   24 o   95.921   3.9395   92.205   7.5577   92.205   7.5577  ?   ?    95.921   3.9395  ?   ?       ?      ? 
1 1 1    6    8   25 o   67.804   4.0301   46.075   5.4652   46.075   5.4652  ?   ?    67.804   4.0301  ?   ?       ?      ? 
1 1 1    6    8   26 o  195.024   4.6343  381.517   18.076  381.517   18.076  ?   ?   195.024   4.6343  ?   ?       ?      ? 
1 1 1    6    8   27 o  202.814   4.7836  412.823   19.404  412.823   19.404  ?   ?   202.814   4.7836  ?   ?       ?      ? 
1 1 1    6    8   28 o   95.222   3.6237   85.785   6.6853  114.843   11.284   70.069   8.2985  106.911   5.2773   83.532   4.9673 23.37967 7.247307 
1 1 1    6    8   29 o   73.416   3.6117   49.999   4.3558   61.641   9.8520   47.170   4.8562   78.230   6.2968   68.602   3.5394 9.627808 7.223402 
1 1 1    6    8   30 o  192.836   3.0764  372.450   11.844  404.546   17.204  343.528   16.331  200.725   4.2854  184.946   4.4151 15.77942 6.152828 
1 1 1    6    8   31 o  218.965   3.3010  481.397   14.430  524.069   20.836  442.068   20.003  228.302   4.5632  209.628   4.7710 18.67387 6.601918 
1 1 1    6    8   32 o  147.622   2.8265  217.682   8.3185  242.368   12.281  196.752   11.308  155.318   3.9534  139.926   4.0406 15.39185 5.652970 
1 1 1    6    8   33 o   91.538   2.5764   82.646   4.6714   96.837   7.2311   72.481   6.1198   98.152   3.6836   84.925   3.6031 13.22637 5.152784 
1 1 1    6    8   34 o   71.676   3.1398   49.096   4.1087   58.611   7.8459   45.501   4.8229   76.096   5.1553   67.256   3.5855 8.839516 6.279521 
1 1 1    6    8   35 o   15.339   4.2743   1.5990   1.3873   0.4333   4.2457   1.7383   1.4678   17.121   7.2261   13.558   4.5675 3.562606 8.548620 
1 1 1    6    8   36 o   75.042   3.2098   55.777   4.3939   60.231   8.2253   53.999   5.1977   76.899   5.3481   73.186   3.5511 3.713585 6.419682 
1 1 1    6    8   37 o   58.418   2.8732   33.368   3.2401   38.956   5.4949   30.389   4.0118   61.974   4.4332   54.861   3.6563 7.113277 5.746467 
1 1 1    6    8   38 o   96.269   4.2455   94.077   8.1741   94.077   8.1741  ?   ?    96.269   4.2455  ?   ?       ?      ? 
1 1 1    6    8   39 o   27.052   3.9494   6.8835   1.8014   9.3017   3.8797   6.2188   2.0340   29.354   6.7459   24.750   4.1090 4.603912 7.898766 
1 1 1    6    8   40 o   68.719   2.5624   45.833   3.3345   54.188   5.9237   41.957   4.0344   72.991   4.0578   64.447   3.1300 8.543816 5.124732 
1 1 1    6    8   41 o   34.987   3.6592   11.665   2.3335   15.121   4.5263   10.413   2.7233   38.062   5.9459   31.912   4.2669 6.150278 7.318455 
1 1 1    6    8   42 o   27.226   4.1853   8.5154   1.9154   6.6718   4.0589   9.0436   2.1725   24.659   7.5349   29.793   3.6460 -5.134016 8.370668 
1 1 1    6    8   43 o   68.145   3.0218   43.428   3.5265   56.824   7.5775   39.725   3.9843   73.787   5.1347   62.503   3.1873 11.28321 6.043522 
1 1 1    6    8   44 o   14.421   4.4935   0.0363   1.5275   1.6757   4.9569  -0.1357   1.6056   18.820   7.8685   10.022   4.3420 8.797666 8.987005 
1 1 1    6    8   45 o   32.185   5.5844   9.5282   2.5716   16.589   7.4380   8.5696   2.7406   36.245   9.9587   28.124   5.0564 8.121145 11.16886 
1 1 1    6    8   46 o   53.272   4.2079   26.786   3.5880   38.064   8.5541   24.378   3.9525   58.108   7.3605   48.436   4.0802 9.671726 8.415775 
1 1 1    6    8   47 o   34.840   3.8500   11.561   2.4788   17.575   4.7575   9.3196   2.9042   40.086   5.9341   29.594   4.9066 10.49144 7.699929 
1 1 1    6    8   48 o   29.194   5.5628   10.603   2.6098   8.7886   7.7614   10.835   2.7711   26.367   10.250   32.022   4.3269 -5.655380 11.12569 
1 1 1    6    8   49 o   47.496   3.1946   22.206   2.8861   31.006   5.1542   18.186   3.4835   53.590   4.8088   41.402   4.2069 12.18804 6.389259 
1 1 1    6    8   50 o   19.453   4.8502   4.3424   2.3961   2.7778   3.9795   5.2322   3.0012   17.867   7.2102   21.040   6.4894 -3.173349 9.700481 
1 1 1    6    8   51 o   20.016   4.3645   4.9385   1.8567   3.8127   3.6949   5.3189   2.1476   18.548   7.1035   21.483   5.0732 -2.935366 8.729076 
1 1 1    6    8   52 o   20.360   4.6054   4.8352   2.0005   5.9157   3.6136   4.3577   2.4022   21.574   7.1666   19.145   5.7861 2.429169 9.210816 
1 1 1    6    8   53 o   10.330   3.2261  -0.4420   1.3386   0.7244   1.9761  -1.4308   1.8196   11.861   4.9641   8.7985   4.1218 3.062028 6.452261 
1 1 1    6    9    0 o  469.654   5.9964  2209.68   79.596  2209.68   79.596  2209.68   79.596  469.654   8.4801  469.654   8.4801 -0.000000 0.000000 
1 1 1    6    9    1 o  242.098   3.6563  586.503   17.702  595.046   25.028  577.952   25.041  243.864   5.1315  240.333   5.2097 3.530609 7.312519 
1 1 1    6    9    2 o   70.752   3.0712   49.978   4.1234   49.761   5.0781   50.400   7.0647   70.531   3.5999   70.973   4.9770 -0.4419022 6.142496 
1 1 1    6    9    3 o   97.996   3.1541   95.430   5.8700   94.054   7.2181   98.117   10.087   96.966   3.7220   99.025   5.0931 -2.058838 6.308160 
1 1 1    6    9    4 o  587.687   8.8373  3426.90   98.461  3346.51  120.613  3587.49  170.477  577.783   10.438  597.591   14.264 -19.80719 17.67468 
1 1 1    6    9    5 o  406.632   6.5596  1670.64   50.104  1698.21   61.404  1615.72   86.670  411.834   7.4550  401.430   10.795 10.40466 13.11912 
1 1 1    6    9    6 o  319.691   4.3967  1023.37   28.093  1066.55   39.740  980.232   39.719  326.442   6.0869  312.941   6.3462 13.50049 8.793374 
1 1 1    6    9    7 o  132.437   2.8279  175.464   7.4904  175.813   10.576  175.114   10.610  132.569   3.9888  132.305   4.0098 0.2638702 5.655894 
1 1 1    6    9    8 o  406.310   5.3215  1653.35   43.238  1683.54   61.140  1623.15   61.155  410.026   7.4556  402.594   7.5951 7.431885 10.64296 
1 1 1    6    9    9 o  156.791   2.9843  245.949   9.3582  245.008   13.217  246.894   13.252  156.490   4.2231  157.091   4.2179 -0.6010284 5.968644 
1 1 1    6    9   10 o  335.966   4.1602  1130.81   27.361  1134.50   35.283  1125.23   43.335  336.690   5.2397  335.242   6.4633 1.447906 8.320349 
1 1 1    6    9   11 o  156.110   2.7356  245.969   8.3105  253.702   10.684  234.127   13.223  159.252   3.3545  152.967   4.3221 6.284714 5.471164 
1 1 1    6    9   12 o  134.306   2.5312  179.018   6.6497  173.841   8.4982  187.194   10.679  131.827   3.2232  136.785   3.9037 -4.958527 5.062442 
1 1 1    6    9   13 o  252.179   3.2168  632.471   15.279  624.873   18.637  648.045   26.681  249.914   3.7286  254.445   5.2431 -4.531281 6.433695 
1 1 1    6    9   14 o  321.242   4.3907  1033.76   28.208  1044.35   39.858  1023.13   39.926  322.895   6.1719  319.590   6.2465 3.304230 8.781323 
1 1 1    6    9   15 o  410.010   5.3818  1686.71   44.131  1696.21   62.380  1677.19   62.441  411.171   7.5857  408.849   7.6362 2.321533 10.76351 
1 1 1    6    9   16 o  245.426   5.2163  604.450   25.597  587.175   36.164  621.794   36.235  241.901   7.4750  248.952   7.2776 -7.051025 10.43258 
1 1 1    6    9   17 o  164.819   4.2579  272.318   14.035  268.641   19.805  276.027   19.892  163.700   6.0492  165.939   5.9937 -2.238770 8.515732 
1 1 1    6    9   18 f  135.277   2.8225  183.245   7.6361  182.048   10.750  184.464   10.849  134.831   3.9863  135.722   3.9969 -0.8912201 5.645001 
1 1 1    6    9   19 o  206.275   4.0631  426.637   15.849  426.016   19.465  427.858   27.302  206.166   4.7207  206.384   6.6144 -0.2184601 8.126189 
1 1 1    6    9   20 o  204.534   4.0256  416.207   15.618  408.742   19.165  430.962   26.944  201.934   4.7454  207.134   6.5041 -5.200134 8.051268 
1 1 1    6    9   21 o   28.778   4.6649   8.3015   2.6849   8.3015   2.6849  ?   ?    28.778   4.6649  ?   ?       ?      ? 
1 1 1    6    9   22 o  307.875   6.2088  957.615   38.197  915.711   54.203  998.952   53.835  301.105   9.0006  314.644   8.5549 -13.53845 12.41768 
1 1 1    6    9   23 o   92.859   3.9285   86.570   7.2918   87.180   10.507   86.004   10.128   93.169   5.6385   92.550   5.4716 0.6185608 7.856944 
1 1 1    6    9   24 o  217.219   4.8832  473.371   21.215  473.371   21.215  ?   ?   217.219   4.8832  ?   ?       ?      ? 
1 1 1    6    9   25 o  231.425   5.1307  537.506   23.748  537.506   23.748  ?   ?   231.425   5.1307  ?   ?       ?      ? 
1 1 1    6    9   26 o  151.626   3.6391  232.285   10.451  235.486   12.908  226.193   17.808  153.251   4.2113  150.001   5.9361 3.250748 7.278172 
1 1 1    6    9   27 f   23.090   6.3624   3.2355   3.9322   4.0934   7.2705   2.8809   4.6749   25.437   9.9138   20.742   7.9772 4.695118 12.72474 
1 1 1    6    9   28 o  212.008   7.1639  453.527   30.376  453.527   30.376  ?   ?   212.008   7.1639  ?   ?       ?      ? 
1 1 1    6    9   29 o   93.349   6.5056   87.836   12.146   87.836   12.146  ?   ?    93.349   6.5056  ?   ?       ?      ? 
1 1 1    6    9   30 o   96.081   3.1423   95.993   5.8113  109.177   7.6193   77.655   8.9856  104.319   3.6519   87.844   5.1146 16.47536 6.284532 
1 1 1    6    9   31 o   27.096   4.2450   7.6955   1.9184   7.1576   4.1856   7.8386   2.1584   26.252   7.5605   27.941   3.8625 -1.689312 8.489942 
1 1 1    6    9   32 o  118.456   3.7645  141.128   8.8405  168.543   12.922  117.008   12.121  129.298   4.9971  107.614   5.6317 21.68358 7.529055 
1 1 1    6    9   33 o  211.290   3.7885  429.501   15.225  523.065   26.912  385.457   18.464  227.118   5.9246  195.461   4.7232 31.65736 7.576925 
1 1 1    6    9   34 o   47.608   3.3193   20.302   2.7869   28.714   5.8061   17.783   3.1768   53.194   5.4575   42.022   3.7799 11.17209 6.638645 
1 1 1    6    9   35 o   89.490   2.6143   79.365   4.6320   90.470   7.2025   71.533   6.0489   94.718   3.8021   84.262   3.5893 10.45599 5.228668 
1 1 1    6    9   36 o   26.391   4.0028   6.4408   1.8349   9.6415   3.7473   5.4314   2.1044   30.075   6.4190   22.707   4.7838 7.367910 8.005516 
1 1 1    6    9   37 o   56.422   2.6837   30.565   2.9480   40.016   4.8956   25.189   3.6925   62.908   3.8911   49.937   3.6971 12.97064 5.367457 
1 1 1    6    9   38 o   18.773   7.3419   2.4074   3.9945   2.4074   3.9945  ?   ?    18.773   7.3419  ?   ?       ?      ? 
1 1 1    6    9   39 o   69.827   2.6955   48.018   3.7001   57.217   5.9414   42.190   4.7291   75.100   3.9556   64.554   3.6629 10.54583 5.391092 
1 1 1    6    9   40 o   28.138   4.5376   8.7674   2.4458   7.6571   3.9867   9.4375   3.0970   26.459   7.3002   29.817   5.3912 -3.357985 9.075117 
1 1 1    6    9   41 o   59.906   2.6032   34.083   2.9174   43.489   5.3770   30.159   3.4731   65.245   4.1206   54.566   3.1825 10.67847 5.206486 
1 1 1    6    9   42 o   32.333   3.4524   8.3817   1.8776   16.035   4.3651   6.6441   2.0799   39.190   5.5691   25.477   4.0819 13.71353 6.904865 
1 1 1    6    9   43 o   27.589   4.3363   8.7094   1.9292   7.2473   4.4263   9.0522   2.1435   25.415   7.8896   29.762   3.6010 -4.347166 8.672531 
1 1 1    6    9   44 o   23.563   4.7361   6.3898   1.9956   3.9446   5.3794   6.7800   2.1490   21.523   8.4918   25.602   4.1968 -4.078691 9.472260 
1 1 1    6    9   45 o   19.145   5.4575   2.2485   1.8601   4.9470   7.0999   2.0496   1.9275   23.611   9.5893   14.679   5.2138 8.932818 10.91503 
1 1 1    6    9   46 o   16.534   4.7666   2.2210   1.8092  -5.1324   7.1713   2.7208   1.8696   17.026   8.0228   16.042   5.1495 0.9838238 9.533278 
1 1 1    6    9   47 f   29.230   4.7934   10.126   2.6313   8.6794   4.8089   10.745   3.1436   26.711   8.2096   31.749   4.9508 -5.037626 9.586874 
1 1 1    6    9   48 o   26.915   5.7140   7.0270   2.1895   12.042   7.5662   6.5687   2.2873   29.437   10.343   24.392   4.8610 5.045479 11.42805 
1 1 1    6    9   49 o   35.762   3.9207   13.287   2.6431   19.538   4.4358   9.8453   3.2912   42.207   5.2548   29.316   5.8202 12.89108 7.841358 
1 1 1    6    9   50 o   21.147   4.7356   4.9737   1.8660   5.4824   4.6933   4.8781   2.0337   21.528   8.0698   20.766   4.9580 0.7615414 9.471208 
1 1 1    6    9   51 o   17.256   4.5354   3.3533   2.0072   0.4613   4.7119   3.9945   2.2185   16.056   7.1693   18.456   5.5570 -2.400089 9.070784 
1 1 1    6    9   52 o   17.079   4.6225   2.6951   1.7809   4.5156   4.2924   2.3166   1.9573   19.433   7.6085   14.724   5.2516 4.709174 9.244913 
1 1 1    6    9   53 o   14.082   3.8671   1.5239   1.5854   3.1274   2.4972   0.4412   2.0520   16.556   5.9291   11.609   4.9661 4.946614 7.734138 
1 1 1    6   10    0 o  316.587   4.3977  1003.87   39.345  1003.87   39.345  1003.87   39.345  316.587   6.2192  316.587   6.2192 -0.000000 0.000000 
1 1 1    6   10    1 o  510.281   6.4045  2608.80   65.358  2640.11   92.431  2577.49   92.430  513.348   9.0027  507.213   9.1116 6.135590 12.80897 
1 1 1    6   10    2 o  149.075   2.8816  222.408   8.5846  233.191   12.164  211.706   12.118  152.678   3.9834  145.473   4.1649 7.205688 5.763127 
1 1 1    6   10    3 o  235.516   3.6225  555.058   17.060  567.164   24.149  542.996   24.105  238.082   5.0716  232.951   5.1739 5.130432 7.245004 
1 1 1    6   10    4 o  311.092   4.2742  968.729   26.588  991.875   37.611  945.608   37.591  314.810   5.9736  307.374   6.1149 7.436127 8.548421 
1 1 1    6   10    5 o  593.045   7.3847  3526.70   87.568  3617.10  123.849  3436.33  123.829  600.665   10.309  585.425   10.576 15.24066 14.76938 
1 1 1    6   10    6 o  451.170   5.8217  2039.05   52.527  2069.84   74.282  2008.25   74.287  454.583   8.1703  447.757   8.2954 6.826050 11.64340 
1 1 1    6   10    7 o  255.611   3.8272  653.866   19.565  648.891   27.648  658.856   27.691  254.637   5.4289  256.586   5.3961 -1.948914 7.654434 
1 1 1    6   10    8 o  676.058   8.3648  4589.11  113.066  4723.11  159.908  4455.15  159.890  685.966   11.656  666.149   12.001 19.81702 16.72963 
1 1 1    6   10    9 o  363.925   4.8563  1327.00   35.316  1390.88   49.956  1263.18   49.932  372.697   6.7020  355.152   7.0297 17.54544 9.712519 
1 1 1    6   10   10 o  493.929   5.7185  2434.70   55.440  2394.10   71.535  2495.77   87.729  488.885   7.3162  498.973   8.7909 -10.08743 11.43707 
1 1 1    6   10   11 o  668.770   7.5924  4519.63   99.116  4636.35  127.931  4344.35  156.766  679.934   9.4076  657.606   11.919 22.32837 15.18474 
1 1 1    6   10   12 o  208.691   3.0601  433.816   12.514  426.152   16.087  445.559   19.914  206.380   3.8973  211.001   4.7188 -4.620987 6.120173 
1 1 1    6   10   13 o  136.857   2.5910  185.438   6.9418  178.285   8.8687  196.751   11.154  133.492   3.3218  140.221   3.9773 -6.728714 5.181983 
1 1 1    6   10   14 o  431.236   5.0175  1868.25   42.334  1881.54   54.589  1848.20   67.052  433.291   6.2994  429.181   7.8116 4.109467 10.03509 
1 1 1    6   10   15 o  130.482   2.8370  170.460   7.4016  172.685   10.398  168.176   10.538  131.346   3.9583  129.617   4.0651 1.729691 5.673916 
1 1 1    6   10   16 o  336.811   5.6527  1151.77   35.741  1177.05   43.847  1101.71   61.700  342.629   6.3986  330.994   9.3205 11.63574 11.30546 
1 1 1    6   10   17 o  274.552   5.6213  757.635   30.867  757.902   43.634  757.367   43.670  274.602   7.9450  274.503   7.9545 0.9857178E-01 11.24265 
1 1 1    6   10   18 o   48.008   2.9645   23.262   2.8249   25.589   3.9081   20.716   4.0882   50.548   3.8657   45.469   4.4955 5.078442 5.929042 
1 1 1    6   10   19 o   32.974   3.1533   10.927   2.0693   11.258   2.8159   10.539   3.0510   33.522   4.2000   32.426   4.7046 1.096180 6.306604 
1 1 1    6   10   20 o   27.598   5.1397   7.8850   2.7311   7.8850   2.7311  ?   ?    27.598   5.1397  ?   ?       ?      ? 
1 1 1    6   10   21 o  358.635   9.7916  1300.59   70.232  1300.59   70.232  ?   ?   358.635   9.7916  ?   ?       ?      ? 
1 1 1    6   10   22 o  173.838   3.7877  309.362   12.332  321.536   15.169  285.637   21.176  179.104   4.2348  168.572   6.2811 10.53154 7.575320 
1 1 1    6   10   23 o   85.558   3.7813   73.345   6.4704   73.345   6.4704  ?   ?    85.558   3.7813  ?   ?       ?      ? 
1 1 1    6   10   24 o   54.217   4.3362   29.469   4.7019   29.469   4.7019  ?   ?    54.217   4.3362  ?   ?       ?      ? 
1 1 1    6   10   25 o  256.408   5.4766  660.244   28.085  660.244   28.085  ?   ?   256.408   5.4766  ?   ?       ?      ? 
1 1 1    6   10   26 o   33.199   4.8769   11.032   2.9752   10.117   3.6046   12.987   5.2697   31.208   5.9889   35.191   7.6988 -3.983658 9.753882 
1 1 1    6   10   27 o   90.954   4.2184   83.901   7.5676   78.632   11.494   87.934   10.054   88.362   6.5039   93.547   5.3740 -5.185143 8.436817 
1 1 1    6   10   28 o   72.143   4.4068   52.129   6.3101   54.611   9.6213   50.255   8.3588   73.617   6.5347   70.669   5.9141 2.948067 8.813527 
1 1 1    6   10   29 o  140.527   4.4375  200.359   12.377  186.036   18.248  212.563   16.844  135.763   6.7204  145.292   5.7966 -9.528976 8.874980 
1 1 1    6   10   30 o  169.016   6.2610  288.544   21.164  288.544   21.164  ?   ?   169.016   6.2610  ?   ?       ?      ? 
1 1 1    6   10   31 o   54.782   6.0826   30.325   6.6643   30.325   6.6643  ?   ?    54.782   6.0826  ?   ?       ?      ? 
1 1 1    6   10   32 o   26.076   8.8690   6.5197   5.5343   6.5197   5.5343  ?   ?    26.076   8.8690  ?   ?       ?      ? 
1 1 1    6   10   33 o   26.888   3.6440   4.9603   1.8675   15.575   3.7991   1.5784   2.1445   39.270   4.8371   14.506   5.4515 24.76403 7.288092 
1 1 1    6   10   34 o   13.275   3.9958   0.3657   1.2169   0.9503   3.7166   0.2955   1.2879   16.702   6.8860   9.8471   4.0556 6.855073 7.991561 
1 1 1    6   10   35 o   64.521   2.6283   38.025   3.2258   59.741   5.6166   27.336   3.9405   76.983   3.6480   52.059   3.7847 24.92413 5.256570 
1 1 1    6   10   36 o   88.978   2.7032   78.422   4.7441   89.510   7.5043   71.041   6.1228   94.071   3.9886   83.884   3.6495 10.18753 5.406335 
1 1 1    6   10   37 o   33.261   7.0461   11.896   4.5441   11.896   4.5441  ?   ?    33.261   7.0461  ?   ?       ?      ? 
1 1 1    6   10   38 o   23.350   4.9142   5.6489   2.5115   7.4135   3.6670   4.0899   3.4468   26.213   6.8999   20.487   6.9992 5.725834 9.828358 
1 1 1    6   10   39 o   57.968   2.7373   31.575   3.0543   46.021   5.1934   23.936   3.7764   67.361   3.8549   48.574   3.8872 18.78704 5.474532 
1 1 1    6   10   40 o   38.659   3.6238   14.850   2.5591   16.827   4.8209   14.074   3.0196   40.167   6.0010   37.151   4.0640 3.016342 7.247683 
1 1 1    6   10   41 o   29.979   4.2032   8.2860   2.1853   13.290   4.4558   6.7014   2.5075   34.951   6.6149   25.007   5.1875 9.944544 8.406435 
1 1 1    6   10   42 o   18.167   4.3734   2.2128   1.6774   5.8689   3.6273   1.2183   1.8918   23.219   7.1288   13.116   5.0683 10.10209 8.746850 
1 1 1    6   10   43 o   35.779   3.2985   11.630   2.1372   17.466   4.2748   9.6852   2.4677   40.855   5.2317   30.704   4.0186 10.15151 6.596944 
1 1 1    6   10   44 o   15.024   4.3699   1.1567   1.6554   1.7107   4.0762   1.0473   1.8115   17.511   7.2140   12.536   4.9336 4.974161 8.739707 
1 1 1    6   10   45 o   40.287   4.5061   11.136   2.3719   29.160   8.0862   9.4394   2.4811   50.427   8.0178   30.146   4.1151 20.28040 9.012148 
1 1 1    6   10   46 o   15.524   4.7828   1.3254   1.7834  -4.3150   7.1438   1.7003   1.8417   17.279   8.1077   13.770   5.0759 3.509771 9.565538 
1 1 1    6   10   47 o   22.469   4.3703   6.1916   1.9555   3.8891   3.9774   6.9256   2.2457   19.695   7.4198   25.243   4.6202 -5.547817 8.740683 
1 1 1    6   10   48 o   16.043   4.4780   2.1171   1.9536   1.9767   3.7895   2.1679   2.2799   16.909   6.9591   15.177   5.6373 1.731730 8.955920 
1 1 1    6   10   49 o   26.350   5.0304   7.9324   2.4568   9.7025   4.8978   7.3373   2.8400   27.457   8.2546   25.243   5.7517 2.214796 10.06083 
1 1 1    6   10   50 o   17.826   4.8521   3.3113   2.3304   0.9091   5.0253   3.9694   2.6304   17.081   7.5356   18.571   6.1143 -1.489807 9.704136 
1 1 1    6   10   51 o   11.462   3.7067  -0.6594   1.4288   0.3581   3.4288  -0.8732   1.5718   14.222   6.2528   8.7010   3.9826 5.521125 7.413453 
1 1 1    6   10   52 o   16.185   3.8538   2.9757   1.4308   3.0814   2.4555   2.9213   1.7605   16.450   5.8806   15.921   4.9824 0.5286827 7.707548 
1 1 1    6   10   53 o   13.404   3.4396   1.7779   1.3099  -0.2131   2.2559   2.7905   1.6089   11.217   4.9858   15.591   4.7398 -4.374519 6.879277 
1 1 1    6   11    0 o  180.347   4.4930  326.617   22.857  326.617   22.857  326.617   22.857  180.347   6.3541  180.347   6.3541 -0.000000 0.000000 
1 1 1    6   11    1 o  121.077   2.7560  146.645   6.6735  148.421   9.4668  144.891   9.4091  121.806   3.8860  120.349   3.9091 1.457626 5.511978 
1 1 1    6   11    2 o  432.620   5.5685  1874.44   48.179  1891.59   68.136  1857.28   68.136  434.603   7.8389  430.637   7.9111 3.965973 11.13704 
1 1 1    6   11    3 f  362.401   4.8613  1315.01   35.229  1286.19   49.810  1343.85   49.832  358.423   6.9485  366.378   6.8006 -7.954987 9.722651 
1 1 1    6   11    4 o  658.974   8.1232  4356.86  107.059  4354.85  151.401  4358.87  151.408  658.821   11.490  659.127   11.485 -0.3052979 16.24633 
1 1 1    6   11    5 o  413.423   5.3905  1711.82   44.569  1731.22   63.032  1692.43   63.029  415.769   7.5801  411.077   7.6663 4.692078 10.78104 
1 1 1    6   11    6 o  240.203   3.6659  577.398   17.611  578.270   24.905  576.526   24.907  240.384   5.1803  240.021   5.1884 0.3629608 7.331779 
1 1 1    6   11    7 o  459.675   5.9122  2117.55   54.343  2068.31   76.839  2166.81   76.868  454.318   8.4565  465.031   8.2648 -10.71378 11.82448 
1 1 1    6   11    8 o  350.949   4.3527  1229.92   29.963  1217.15   38.662  1249.11   47.412  348.713   5.5435  353.184   6.7120 -4.470947 8.705310 
1 1 1    6   11    9 o  226.799   3.2347  515.466   14.352  518.352   18.496  511.098   22.754  227.614   4.0629  225.984   5.0345 1.629929 6.469417 
1 1 1    6   11   10 o  599.766   6.8166  3623.61   79.919  3683.89  103.149  3533.07  126.410  606.234   8.5073  593.297   10.653 12.93695 13.63323 
1 1 1    6   11   11 o  153.235   2.7860  237.907   8.2974  248.660   10.689  221.606   13.161  157.658   3.3900  148.813   4.4220 8.844574 5.571940 
1 1 1    6   11   12 o  140.557   2.6716  198.540   7.3119  201.533   9.3673  193.873   11.698  141.929   3.3000  139.186   4.2023 2.743622 5.343124 
1 1 1    6   11   13 f  195.566   2.9941  383.231   11.445  384.700   14.719  380.984   18.202  196.062   3.7537  195.071   4.6656 0.9904938 5.988172 
1 1 1    6   11   14 o  247.449   3.4275  618.933   16.513  639.995   21.267  586.952   26.206  252.844   4.2055  242.053   5.4133 10.79063 6.854911 
1 1 1    6   11   15 o  415.347   5.0370  1736.71   40.892  1759.91   52.722  1701.68   64.784  418.987   6.2917  411.707   7.8677 7.279816 10.07403 
1 1 1    6   11   16 o  197.697   3.1735  392.375   12.251  395.818   15.746  387.094   19.501  198.833   3.9596  196.562   4.9605 2.270386 6.347055 
1 1 1    6   11   17 o  120.400   3.8496  145.382   9.2685  142.272   13.092  148.507   13.124  119.105   5.4959  121.694   5.3920 -2.588623 7.699255 
1 1 1    6   11   18 o  306.870   5.2877  952.114   30.585  932.267   52.695  962.197   37.558  304.142   8.6629  309.599   6.0656 -5.457458 10.57532 
1 1 1    6   11   19 o  122.474   2.7942  150.367   6.8386  156.162   9.6198  144.445   9.7236  124.867   3.8520  120.081   4.0488 4.785706 5.588417 
1 1 1    6   11   20 o   39.670   4.1633   15.768   3.3031   15.768   3.3031  ?   ?    39.670   4.1633  ?   ?       ?      ? 
1 1 1    6   11   21 o  164.256   4.4371  271.956   14.531  252.608   20.825  290.315   20.286  158.507   6.5692  170.006   5.9662 -11.49942 8.874168 
1 1 1    6   11   22 o  250.791   5.3909  634.012   27.035  631.078   38.559  636.849   37.915  250.199   7.7056  251.383   7.5412 -1.184265 10.78179 
1 1 1    6   11   23 o   58.591   3.9800   34.403   4.6639   34.403   4.6639  ?   ?    58.591   3.9800  ?   ?       ?      ? 
1 1 1    6   11   24 o  129.849   4.0917  168.993   10.626  168.993   10.626  ?   ?   129.849   4.0917  ?   ?       ?      ? 
1 1 1    6   11   25 o  180.322   4.5480  326.166   16.402  326.166   16.402  ?   ?   180.322   4.5480  ?   ?       ?      ? 
1 1 1    6   11   26 o  235.447   4.5260  563.518   20.045  574.730   24.630  541.521   34.499  239.223   5.1478  231.670   7.4457 7.553177 9.051978 
1 1 1    6   11   27 o  102.898   4.2578  107.762   8.6448   97.290   12.934  116.218   11.622   98.265   6.5811  107.531   5.4042 -9.265556 8.515588 
1 1 1    6   11   28 o   60.600   5.6692   0.0000   0.0000  ?   ?    36.943   6.8711  ?   ?    60.600   5.6692      ?      ? 
1 1 1    6   11   29 o   45.270   6.7234   0.0000   0.0000  ?   ?    20.711   6.0873  ?   ?    45.270   6.7234      ?      ? 
1 1 1    6   11   30 o   46.765   4.4551   22.159   4.1420   21.514   6.1523   22.694   5.6017   46.111   6.6711   47.419   5.9066 -1.307129 8.910241 
1 1 1    6   11   31 o   16.300   6.6962   0.8913   3.5020   0.8913   3.5020  ?   ?    16.300   6.6962  ?   ?       ?      ? 
1 1 1    6   11   32 o   47.212   4.9538   22.502   4.6776   22.502   4.6776  ?   ?    47.212   4.9538  ?   ?       ?      ? 
1 1 1    6   11   33 o  123.794   4.2064  154.512   10.415  154.512   10.415  ?   ?   123.794   4.2064  ?   ?       ?      ? 
1 1 1    6   11   34 o   52.105   5.1434   27.555   5.3600   27.555   5.3600  ?   ?    52.105   5.1434  ?   ?       ?      ? 
1 1 1    6   11   35 o   41.864   5.4024   17.857   4.5233   17.857   4.5233  ?   ?    41.864   5.4024  ?   ?       ?      ? 
1 1 1    6   11   36 o   50.025   4.7820   25.440   4.7844   25.440   4.7844  ?   ?    50.025   4.7820  ?   ?       ?      ? 
1 1 1    6   11   37 o   72.705   4.4831   53.744   6.5189   53.744   6.5189  ?   ?    72.705   4.4831  ?   ?       ?      ? 
1 1 1    6   11   38 o   78.837   2.5737   59.599   3.9447   83.480   6.4312   45.196   4.9946   90.861   3.5390   66.812   3.7378 24.04868 5.147391 
1 1 1    6   11   39 o   62.461   2.6427   35.645   3.1168   58.978   5.4011   23.995   3.8164   76.314   3.5387   48.607   3.9258 27.70751 5.285314 
1 1 1    6   11   40 o   55.376   2.7974   27.105   2.8852   46.194   5.3378   19.226   3.4293   67.319   3.9645   43.433   3.9478 23.88566 5.594890 
1 1 1    6   11   41 o   16.952   4.3114   2.5795   1.5930   2.3201   3.6689   2.6398   1.7683   17.924   7.0308   15.980   4.9919 1.943106 8.622733 
1 1 1    6   11   42 o   21.700   4.4176   4.3590   1.7595   6.9692   3.7582   3.6263   1.9912   25.017   7.1508   18.383   5.1892 6.633787 8.835274 
1 1 1    6   11   43 o   41.442   3.2950   14.870   2.4873   26.732   4.8953   10.742   2.8879   50.673   4.8303   32.210   4.4829 18.46335 6.589991 
1 1 1    6   11   44 o   47.766   3.1192   22.194   2.8379   29.154   5.0376   18.959   3.4348   52.721   4.7776   42.811   4.0116 9.910938 6.238480 
1 1 1    6   11   45 o   39.971   3.4523   0.0000   0.0000  ?   ?    16.413   2.7598  ?   ?    39.971   3.4523      ?      ? 
1 1 1    6   11   46 o   58.081   3.7763   25.263   2.9292   54.675   9.4667   22.148   3.0804   69.778   6.7834   46.384   3.3206 23.39412 7.552550 
1 1 1    6   11   47 o   13.318   4.9591   0.0000   0.0000  ?   ?    1.5613   1.7665  ?   ?    13.318   4.9591      ?      ? 
1 1 1    6   11   48 o   43.088   3.4931   15.404   2.6331   32.952   5.5926   10.406   2.9845   55.089   5.0760   31.088   4.8001 24.00049 6.986179 
1 1 1    6   11   49 o   12.407   4.1142  -0.5623   1.4013  -0.4500   4.8631  -0.5724   1.4634   16.022   7.2140   8.7914   3.9580 7.230208 8.228487 
1 1 1    6   11   50 o   23.491   4.2856   5.4272   1.7404   9.2815   3.8330   4.4263   1.9533   27.301   6.9897   19.681   4.9607 7.619732 8.571133 
1 1 1    6   11   51 o   20.591   3.6723   3.2102   1.7443   10.293   3.1326   0.0273   2.1000   29.882   5.4430   11.300   4.9311 18.58231 7.344554 
1 1 1    6   11   52 o   17.795   4.8267   3.3358   2.5479   5.5829   3.6057   1.0946   3.6009   20.667   7.1514   14.922   6.4842 5.745568 9.653348 
1 1 1    6   11   53 o   20.545   5.0378   5.4644   2.6771   3.0874   3.8189   7.7612   3.7539   17.175   7.0134   23.915   7.2341 -6.740765 10.07570 
1 1 1    6   12    0 o  271.274   3.9502  737.133   30.280  737.133   30.280  737.133   30.280  271.274   5.5864  271.274   5.5864 -0.000000 0.000000 
1 1 1    6   12    1 o  780.088   9.5139  6116.91  148.349  6356.16  209.817  5877.75  209.777  795.420   13.189  764.756   13.715 30.66351 19.02789 
1 1 1    6   12    2 o  228.785   3.5668  523.967   16.311  502.807   23.051  545.188   23.084  224.154   5.1417  233.416   4.9449 -9.261841 7.133676 
1 1 1    6   12    3 o  321.808   4.4642  1036.74   28.732  1036.40   40.635  1037.08   40.633  321.755   6.3145  321.861   6.3122 -0.1059570 8.928435 
1 1 1    6   12    4 o  316.427   4.3717  1002.38   27.666  1011.90   39.111  992.845   39.139  317.933   6.1508  314.922   6.2141 3.011078 8.743450 
1 1 1    6   12    5 o  241.520   3.6648  583.987   17.690  610.464   25.061  557.693   24.974  246.982   5.0734  236.058   5.2899 10.92415 7.329567 
1 1 1    6   12    6 o  364.778   4.4628  1340.75   31.792  1373.56   41.048  1291.56   50.261  370.442   5.5404  359.113   6.9979 11.32861 8.925633 
1 1 1    6   12    7 o  303.110   3.8633  918.117   22.958  912.080   29.620  927.201   36.333  301.892   4.9057  304.329   5.9694 -2.436890 7.726567 
1 1 1    6   12    8 o  149.065   2.7188  221.049   7.9522  216.021   10.239  228.689   12.623  146.948   3.4840  151.182   4.1748 -4.234528 5.437601 
1 1 1    6   12    9 o  290.905   3.7637  845.484   21.470  839.142   27.705  855.019   33.969  289.568   4.7838  292.241   5.8119 -2.673126 7.527480 
1 1 1    6   12   10 o  257.557   3.5180  668.416   17.684  685.313   22.810  642.961   27.997  261.692   4.3581  253.423   5.5237 8.269653 7.035945 
1 1 1    6   12   11 o   88.243   2.7077   78.212   4.7592   85.133   6.6685   71.027   6.7943   92.240   3.6147   84.246   4.0324 7.993881 5.415396 
1 1 1    6   12   12 o  103.911   2.5540  107.418   5.1814  105.204   6.6104  110.944   8.3438  102.539   3.2233  105.283   3.9625 -2.744247 5.107994 
1 1 1    6   12   13 o  249.088   3.4102  622.125   16.618  625.176   21.413  617.506   26.351  249.894   4.2845  248.282   5.3066 1.612198 6.820345 
1 1 1    6   12   14 o  137.461   2.5572  188.193   6.8759  184.820   8.8084  193.454   11.001  135.903   3.2407  139.019   3.9567 -3.115311 5.114420 
1 1 1    6   12   15 o  142.092   2.6272  202.702   7.2758  204.799   9.3246  199.436   11.633  143.051   3.2592  141.132   4.1214 1.919128 5.254367 
1 1 1    6   12   16 o  170.384   2.8901  291.700   9.6053  295.106   12.332  286.448   15.315  171.683   3.5916  169.085   4.5289 2.597565 5.780159 
1 1 1    6   12   17 o   58.236   3.0082   34.226   3.0129   34.468   3.4737   33.490   6.0539   58.683   2.9597   57.788   5.2381 0.8952332 6.016398 
1 1 1    6   12   18 o  126.726   2.6661  160.782   6.7459  159.907   9.2627  161.770   9.8440  126.365   3.6651  127.088   3.8729 -0.7233810 5.332185 
1 1 1    6   12   19 o  306.447   5.0262  926.732   29.188  891.417   35.629  998.807   50.899  297.982   5.9783  314.912   8.0814 -16.93008 10.05234 
1 1 1    6   12   20 o   52.523   6.4728   27.728   6.7994   27.728   6.7994  ?   ?    52.523   6.4728  ?   ?       ?      ? 
1 1 1    6   12   21 o   46.161   4.5261   21.092   4.1415   25.404   6.2866   17.784   5.5049   50.271   6.2527   42.051   6.5456 8.220078 9.052117 
1 1 1    6   12   22 o  279.750   5.5832  785.939   31.238  785.939   31.238  ?   ?   279.750   5.5832  ?   ?       ?      ? 
1 1 1    6   12   23 o   38.527   5.3282   14.900   4.1056   14.900   4.1056  ?   ?    38.527   5.3282  ?   ?       ?      ? 
1 1 1    6   12   24 o  105.632   3.9787  111.835   8.4056  111.835   8.4056  ?   ?   105.632   3.9787  ?   ?       ?      ? 
1 1 1    6   12   25 o   67.195   3.3781   43.988   4.4035   40.263   5.4960   50.667   7.3593   63.360   4.3372   71.031   5.1803 -7.671185 6.756257 
1 1 1    6   12   26 o  116.507   5.5908   0.0000   0.0000  ?   ?   136.451   13.027  ?   ?   116.507   5.5908      ?      ? 
1 1 1    6   12   27 o   88.754   5.4456   0.0000   0.0000  ?   ?    79.192   9.6663  ?   ?    88.754   5.4456      ?      ? 
1 1 1    6   12   28 o   73.884   5.4960   0.0000   0.0000  ?   ?    54.925   8.1212  ?   ?    73.884   5.4960      ?      ? 
1 1 1    6   12   29 o   15.927   4.5813   0.6447   2.3318  -0.6712   3.1288   2.2887   3.4972   13.740   6.0073   18.115   6.9186 -4.374593 9.162679 
1 1 1    6   12   30 o   19.347   4.9686   3.0502   2.5903   4.6138   3.2478   0.3171   4.2939   21.470   6.7766   17.224   7.2682 4.246130 9.937225 
1 1 1    6   12   31 o   62.189   3.5572   39.748   4.2899   42.494   5.5517   35.678   6.7583   64.981   4.2718   59.396   5.6891 5.584370 7.114424 
1 1 1    6   12   32 o   80.845   4.0489   65.801   6.5467   65.801   6.5467  ?   ?    80.845   4.0489  ?   ?       ?      ? 
1 1 1    6   12   33 o  165.846   4.4015  277.794   14.599  277.794   14.599  ?   ?   165.846   4.4015  ?   ?       ?      ? 
1 1 1    6   12   34 o  114.501   4.1682  132.450   9.5453  132.450   9.5453  ?   ?   114.501   4.1682  ?   ?       ?      ? 
1 1 1    6   12   35 o   92.737   4.0900   87.015   7.5859   87.015   7.5859  ?   ?    92.737   4.0900  ?   ?       ?      ? 
1 1 1    6   12   36 o   58.487   4.6874   34.769   5.4830   34.769   5.4830  ?   ?    58.487   4.6874  ?   ?       ?      ? 
1 1 1    6   12   37 o   37.780   5.4052   14.631   4.0842   14.631   4.0842  ?   ?    37.780   5.4052  ?   ?       ?      ? 
1 1 1    6   12   38 o   82.118   4.3218   68.602   7.0979   68.602   7.0979  ?   ?    82.118   4.3218  ?   ?       ?      ? 
1 1 1    6   12   39 o   22.924   7.4892   5.4743   3.9463   5.4743   3.9463  ?   ?    22.924   7.4892  ?   ?       ?      ? 
1 1 1    6   12   40 o   35.466   6.6245   13.639   4.5243   13.639   4.5243  ?   ?    35.466   6.6245  ?   ?       ?      ? 
1 1 1    6   12   41 o   29.472   6.2911   9.4849   3.5991   9.4849   3.5991  ?   ?    29.472   6.2911  ?   ?       ?      ? 
1 1 1    6   12   42 o   24.886   7.1274   6.9229   3.7300   6.9229   3.7300  ?   ?    24.886   7.1274  ?   ?       ?      ? 
1 1 1    6   12   43 o   42.690   5.2149   19.170   4.4525   19.170   4.4525  ?   ?    42.690   5.2149  ?   ?       ?      ? 
1 1 1    6   12   44 o   35.362   5.6371   13.391   3.9868   13.391   3.9868  ?   ?    35.362   5.6371  ?   ?       ?      ? 
1 1 1    6   12   47 o   44.754   6.1785   22.359   5.5303   22.359   5.5303  ?   ?    44.754   6.1785  ?   ?       ?      ? 
1 1 1    6   12   48 o   20.534   4.8882   4.8747   2.3972   4.0247   3.4027   5.7122   3.3777   19.164   6.9154   21.904   6.9104 -2.740137 9.776303 
1 1 1    6   12   49 f   19.804   5.2256   4.1633   2.9749   6.2938   3.8718   1.0928   4.6481   22.680   7.4182   16.929   7.3619 5.750542 10.45116 
1 1 1    6   12   50 o   22.461   5.2002   6.3747   2.6727   5.7834   3.5483   7.1501   4.0635   21.482   7.1016   23.440   7.5984 -1.957529 10.40040 
1 1 1    6   12   51 o   20.619   4.4687   4.6576   2.8067   9.6957   3.5184  -4.1600   4.6546   28.193   6.3868   13.045   6.2519 15.14755 8.937437 
1 1 1    6   12   52 o   18.512   4.9518   4.0923   2.5901   5.2074   3.3862   2.5200   4.0210   20.163   6.9348   16.861   7.0704 3.301414 9.903645 
1 1 1    6   12   53 o   16.070   4.7146   2.4996   2.4345   3.1285   2.8612   0.8498   4.6342   16.502   6.2709   15.638   7.0416 0.8641062 9.429149 
1 1 1    6   13    0 o   37.984   3.4734   14.658   3.7364   14.658   3.7364   14.658   3.7364   37.984   4.9122   37.984   4.9122 -0.000000 0.000000 
1 1 1    6   13    1 o  575.014   7.1623  3316.75   82.366  3283.03  116.473  3350.49  116.493  572.081   10.180  577.947   10.078 -5.866333 14.32468 
1 1 1    6   13    2 o  417.807   5.4583  1748.81   45.610  1754.97   64.508  1742.66   64.497  418.544   7.7062  417.070   7.7322 1.473938 10.91656 
1 1 1    6   13    3 o   50.509   3.0144   25.575   3.0389   24.491   4.3782   26.582   4.2213   49.474   4.4247   51.545   4.0948 -2.070934 6.028749 
1 1 1    6   13    4 o  301.535   4.2614  910.271   25.699  910.224   36.343  910.319   36.346  301.527   6.0264  301.543   6.0267 -0.1577759E-01 8.522854 
1 1 1    6   13    5 o  721.166   8.8263  5226.66  127.304  5209.17  180.031  5244.15  180.040  719.953   12.503  722.378   12.462 -2.425049 17.65266 
1 1 1    6   13    6 o  572.391   6.6089  3308.17   73.852  3395.12   95.350  3177.79  116.756  582.044   8.1910  562.738   10.374 19.30615 13.21783 
1 1 1    6   13    7 o  474.535   5.5395  2250.56   51.571  2226.63   66.566  2286.49   81.562  471.479   7.0592  477.591   8.5389 -6.111664 11.07907 
1 1 1    6   13    8 o  311.638   3.9530  980.443   24.030  1011.59   31.024  933.732   37.991  317.919   4.8792  305.358   6.2208 12.56137 7.906044 
1 1 1    6   13    9 o  345.036   4.2639  1187.66   28.875  1168.75   37.260  1216.08   45.688  341.659   5.4527  348.413   6.5566 -6.753601 8.527707 
1 1 1    6   13   10 o   38.882   2.9647   15.529   2.2437   17.668   2.9944   12.791   3.3882   42.020   3.5631   35.744   4.7395 6.275600 5.929457 
1 1 1    6   13   11 o  386.279   4.6641  1495.01   35.302  1491.27   45.544  1500.65   55.874  385.772   5.9030  386.786   7.2229 -1.014404 9.328234 
1 1 1    6   13   12 o  323.562   4.0715  1050.29   25.786  1055.08   33.258  1043.06   40.832  324.558   5.1235  322.566   6.3292 1.991882 8.143033 
1 1 1    6   13   13 o   42.904   2.9355   18.887   2.4172   20.302   3.0865   16.644   3.8871   45.041   3.4264   40.767   4.7674 4.273121 5.870986 
1 1 1    6   13   14 o  311.922   3.9550  976.007   24.145  978.850   31.122  971.709   38.266  312.570   4.9785  311.274   6.1467 1.296295 7.909946 
1 1 1    6   13   15 o  307.011   3.9603  948.540   23.762  960.806   30.624  929.984   37.667  309.613   4.9455  304.410   6.1869 5.203644 7.920607 
1 1 1    6   13   16 f   72.662   2.6705   52.985   3.8646   58.955   5.4913   47.126   5.4398   76.731   3.5782   68.593   3.9653 8.138466 5.341088 
1 1 1    6   13   17 o  143.311   3.4169  207.475   8.4650  209.076   9.7859  202.717   16.872  144.507   3.3860  142.115   5.9359 2.392532 6.833700 
1 1 1    6   13   18 o  183.122   4.0219  340.517   13.738  347.958   16.755  325.250   24.000  186.332   4.4960  179.913   6.6700 6.419189 8.043821 
1 1 1    6   13   19 o  115.079   3.3426  128.411   7.1004  121.943   8.4381  144.097   13.141  110.332   3.8239  119.827   5.4835 -9.494392 6.685168 
1 1 1    6   13   20 o  100.444   3.8763   99.662   7.7243  116.687   11.822   86.981   10.203  107.808   5.4830   93.079   5.4809 14.72895 7.752679 
1 1 1    6   13   21 o  167.515   6.3814  282.182   21.379  282.182   21.379  ?   ?   167.515   6.3814  ?   ?       ?      ? 
1 1 1    6   13   22 o   87.331   4.0983   76.441   7.1582   76.441   7.1582  ?   ?    87.331   4.0983  ?   ?       ?      ? 
1 1 1    6   13   23 o  251.883   7.5972  639.546   38.272  639.546   38.272  ?   ?   251.883   7.5972  ?   ?       ?      ? 
1 1 1    6   13   24 o  140.607   4.1266  198.688   11.603  203.257   16.542  194.263   16.279  142.200   5.8165  139.014   5.8552 3.186356 8.253173 
1 1 1    6   13   25 o   36.717   6.9317   0.0000   0.0000  ?   ?    14.026   4.9044  ?   ?    36.717   6.9317      ?      ? 
1 1 1    6   13   26 o  216.007   6.9840   0.0000   0.0000  ?   ?   470.599   30.172  ?   ?   216.007   6.9840      ?      ? 
1 1 1    6   13   27 o  170.551   4.4572  292.532   15.190  308.369   22.002  278.110   20.997  174.957   6.2879  166.145   6.3188 8.811752 8.914320 
1 1 1    6   13   28 o   45.110   5.4257   20.154   4.5143   23.480   7.9990   18.599   5.4684   47.299   8.7847   42.921   6.3704 4.378349 10.85141 
1 1 1    6   13   29 o  159.846   3.7530  257.778   11.386  258.555   14.056  256.294   19.416  160.387   4.3820  159.306   6.0941 1.081070 7.505934 
1 1 1    6   13   30 o   22.499   5.3626   4.8035   2.9168   6.0967   3.9012   3.1642   4.3923   24.389   7.3741   20.610   7.7879 3.779634 10.72517 
1 1 1    6   13   31 o   95.601   3.4090   93.932   6.2171   98.445   7.8177   86.165   10.255   98.923   3.9514   92.278   5.5563 6.644478 6.818100 
1 1 1    6   13   32 f   85.864   3.4121   74.738   5.6768   75.454   7.2084   73.569   9.2111   86.522   4.1657   85.206   5.4052 1.316109 6.824135 
1 1 1    6   13   33 o   24.277   4.9812   6.0645   2.5336   5.3537   3.3050   7.0776   3.9455   22.695   6.7724   25.859   7.3064 -3.163790 9.962325 
1 1 1    6   13   34 o   27.550   6.4232   8.0874   3.4773   8.0874   3.4773  ?   ?    27.550   6.4232  ?   ?       ?      ? 
1 1 1    6   13   35 o   26.712   7.2941   7.6548   4.0054   7.6548   4.0054  ?   ?    26.712   7.2941  ?   ?       ?      ? 
1 1 1    6   13   36 o   18.053   6.5560   2.8324   3.0625   2.8324   3.0625  ?   ?    18.053   6.5560  ?   ?       ?      ? 
1 1 1    6   13   37 o   12.741   5.6299  -0.7715   2.8205  -0.7715   2.8205  ?   ?    12.741   5.6299  ?   ?       ?      ? 
1 1 1    6   13   38 o   40.379   5.4199   16.771   4.3770   16.771   4.3770  ?   ?    40.379   5.4199  ?   ?       ?      ? 
1 1 1    6   13   39 o   66.508   4.4459   45.289   5.9138   45.289   5.9138  ?   ?    66.508   4.4459  ?   ?       ?      ? 
1 1 1    6   13   40 o  103.643   4.2378  110.049   8.7845  110.049   8.7845  ?   ?   103.643   4.2378  ?   ?       ?      ? 
1 1 1    6   13   41 o   35.520   5.6104   13.205   3.9857   13.205   3.9857  ?   ?    35.520   5.6104  ?   ?       ?      ? 
1 1 1    6   13   42 o   40.011   5.3655   16.790   4.2936   16.790   4.2936  ?   ?    40.011   5.3655  ?   ?       ?      ? 
1 1 1    6   13   43 o   37.474   5.7832   15.005   4.3344   15.005   4.3344  ?   ?    37.474   5.7832  ?   ?       ?      ? 
1 1 1    6   13   44 o   43.731   6.8169   21.153   5.9622   21.153   5.9622  ?   ?    43.731   6.8169  ?   ?       ?      ? 
1 1 1    6   13   46 o   34.750   10.663   16.586   8.1164   16.586   8.1164  ?   ?    34.750   10.663  ?   ?       ?      ? 
1 1 1    6   13   47 o   25.104   6.9905   7.5382   3.6376   7.5382   3.6376  ?   ?    25.104   6.9905  ?   ?       ?      ? 
1 1 1    6   13   48 o   25.739   5.2514   8.4468   2.9337   9.8724   3.7648   6.2429   4.6810   28.798   6.6635   22.679   8.1182 6.118238 10.50273 
1 1 1    6   13   49 o   15.893   4.8322   0.3404   2.7598  -1.5314   3.5032   3.4024   4.4808   12.872   5.9145   18.914   7.6434 -6.041241 9.664467 
1 1 1    6   13   50 o   28.185   5.4155   10.337   3.1014   9.6028   4.0682   11.357   4.7925   27.287   7.3066   29.083   7.9952 -1.795677 10.83094 
1 1 1    6   13   51 o   21.788   5.4168   6.3633   2.9934   7.6416   4.0640   4.8473   4.4256   23.767   7.5885   19.809   7.7318 3.958475 10.83352 
1 1 1    6   13   52 o   25.764   5.6483   8.6655   3.0647   7.0232   3.7343   12.054   5.3639   22.933   7.2692   28.595   8.6470 -5.662058 11.29655 
1 1 1    6   14    0 o  671.786   8.2612  4527.00  156.864  4527.00  156.864  4527.00  156.864  671.786   11.683  671.786   11.683 -0.000000 0.000000 
1 1 1    6   14    1 o  298.420   4.2283  891.630   25.233  873.582   35.650  909.748   35.720  295.390   6.0343  301.449   5.9247 -6.059082 8.456667 
1 1 1    6   14    2 o  171.131   3.1445  293.055   10.762  293.971   15.159  292.123   15.282  171.401   4.4219  170.861   4.4720 0.5407410 6.289037 
1 1 1    6   14    3 o  677.455   8.3571  4610.70  113.224  4669.67  160.133  4551.75  160.113  681.807   11.743  673.104   11.894 8.703064 16.71416 
1 1 1    6   14    4 o  182.949   3.2385  334.931   11.849  336.105   16.822  333.774   16.693  183.267   4.5895  182.631   4.5702 0.6359253 6.476901 
1 1 1    6   14    5 o  488.259   6.2514  2390.76   61.034  2336.98   86.311  2444.55   86.320  482.752   8.9395  493.767   8.7410 -11.01529 12.50278 
1 1 1    6   14    6 o  356.828   4.8309  1275.70   34.466  1240.32   48.722  1311.14   48.763  351.866   6.9234  361.789   6.7392 -9.922485 9.661766 
1 1 1    6   14    7 o  190.501   3.2787  363.237   12.492  366.483   17.680  360.001   17.651  191.351   4.6198  189.650   4.6536 1.701233 6.557351 
1 1 1    6   14    8 o  229.635   3.2932  528.562   14.803  531.202   19.094  524.584   23.436  230.380   4.1440  228.890   5.1195 1.490723 6.586450 
1 1 1    6   14    9 o  532.631   6.1755  2857.35   64.354  2888.80   83.073  2810.15  101.765  536.555   7.7414  528.708   9.6239 7.847412 12.35104 
1 1 1    6   14   10 o   57.356   2.6789   32.921   3.0368   32.895   3.9988   32.956   4.6676   57.333   3.4874   57.378   4.0674 -0.4534149E-01 5.357758 
1 1 1    6   14   11 o  154.092   2.7776  240.267   8.3293  249.831   10.736  225.809   13.201  158.004   3.3975  150.179   4.3951 7.824509 5.555131 
1 1 1    6   14   12 o  408.649   4.7812  1670.38   38.322  1651.47   49.436  1698.84   60.663  405.878   6.0900  411.421   7.3724 -5.542267 9.562458 
1 1 1    6   14   13 o  192.896   3.0647  377.023   11.498  393.014   14.817  352.821   18.228  198.134   3.7391  187.657   4.8567 10.47708 6.129354 
1 1 1    6   14   14 o  196.785   3.3134  388.072   13.040  383.722   18.444  392.419   18.438  195.680   4.7127  197.889   4.6587 -2.210022 6.626720 
1 1 1    6   14   15 o   76.393   2.5291   59.113   3.7206   61.087   4.7116   55.842   6.0641   78.122   3.0156   74.664   4.0610 3.457565 5.058163 
1 1 1    6   14   16 o  177.810   2.9280  315.434   10.178  310.703   13.032  322.832   16.296  176.140   3.6993  179.480   4.5397 -3.339691 5.856080 
1 1 1    6   14   17 o   35.472   3.5388   12.831   2.4036   9.8533   3.3223   16.101   3.4818   30.859   5.5883   40.085   4.3430 -9.225130 7.077519 
1 1 1    6   14   18 o  108.024   3.1697  116.829   6.8481  116.829   6.8481  ?   ?   108.024   3.1697  ?   ?       ?      ? 
1 1 1    6   14   19 o  209.878   4.9625  444.195   20.778  458.930   28.699  427.963   30.123  213.600   6.7180  206.157   7.3057 7.442337 9.924975 
1 1 1    6   14   20 o  194.586   3.7547  379.370   14.612  379.370   14.612  ?   ?   194.586   3.7547  ?   ?       ?      ? 
1 1 1    6   14   21 o  120.118   3.7675  144.560   9.0508  144.560   9.0508  ?   ?   120.118   3.7675  ?   ?       ?      ? 
1 1 1    6   14   22 o   61.209   5.5201   37.622   6.7577   37.622   6.7577  ?   ?    61.209   5.5201  ?   ?       ?      ? 
1 1 1    6   14   23 o  218.779   4.9569  482.146   21.688  488.977   30.728  475.365   30.616  220.332   6.9731  217.227   7.0469 3.104996 9.913756 
1 1 1    6   14   24 f   53.445   3.8221   28.808   4.0530   29.675   5.4496   27.735   6.0630   54.365   5.0120   52.524   5.7717 1.840927 7.644102 
1 1 1    6   14   25 o  181.089   4.7029  331.491   16.975  311.334   24.513  350.065   23.531  175.714   6.9752  186.464   6.3098 -10.74994 9.405705 
1 1 1    6   14   26 o  227.619   5.1020  522.655   23.219  538.188   33.345  508.034   32.350  230.898   7.2206  224.339   7.2101 6.558609 10.20407 
1 1 1    6   14   27 o  203.750   4.9163  419.858   20.011  408.203   28.737  430.829   27.882  200.941   7.1505  206.558   6.7491 -5.616287 9.832614 
1 1 1    6   14   28 o  237.263   4.5748  570.988   20.551  575.226   25.339  562.841   35.131  238.971   5.3017  235.555   7.4571 3.416946 9.149696 
1 1 1    6   14   29 o   89.501   3.4942   82.310   6.0476   88.163   7.7972   73.474   9.5811   93.665   4.1623   85.336   5.6137 8.328979 6.988450 
1 1 1    6   14   30 o  108.551   3.5363  120.025   7.3331  122.925   9.1724  114.886   12.208  110.535   4.1491  106.567   5.7277 3.968040 7.072572 
1 1 1    6   14   31 o   39.065   4.7050   16.799   3.3975   20.526   4.4612   11.652   5.2424   45.078   4.9483   33.053   8.0040 12.02554 9.410072 
1 1 1    6   14   32 o  120.375   3.5264  146.623   8.1274  146.296   10.124  147.215   13.630  120.407   4.2043  120.343   5.6628 0.6303406E-01 7.052853 
1 1 1    6   14   33 o   49.724   3.8094   25.649   3.6990   28.268   4.9051   22.196   5.6324   52.834   4.6420   46.615   6.0415 6.219368 7.618871 
1 1 1    6   14   34 o   72.275   3.4885   51.676   4.9057   47.301   6.1545   59.300   8.1242   68.294   4.5059   76.256   5.3270 -7.961533 6.977062 
1 1 1    6   14   35 f   59.352   4.2935   35.705   5.0965   35.705   5.0965  ?   ?    59.352   4.2935  ?   ?       ?      ? 
1 1 1    6   14   36 o   90.899   4.2342   83.889   7.6977   83.889   7.6977  ?   ?    90.899   4.2342  ?   ?       ?      ? 
1 1 1    6   14   37 f   63.666   4.3313   41.229   5.5151   41.229   5.5151  ?   ?    63.666   4.3313  ?   ?       ?      ? 
1 1 1    6   14   38 o   81.769   4.1524   68.092   6.7907   68.092   6.7907  ?   ?    81.769   4.1524  ?   ?       ?      ? 
1 1 1    6   14   39 o   39.940   5.4826   16.548   4.3795   16.548   4.3795  ?   ?    39.940   5.4826  ?   ?       ?      ? 
1 1 1    6   14   40 o   73.386   4.4070   55.338   6.4683   55.338   6.4683  ?   ?    73.386   4.4070  ?   ?       ?      ? 
1 1 1    6   14   41 o   48.767   4.9426   24.737   4.8207   24.737   4.8207  ?   ?    48.767   4.9426  ?   ?       ?      ? 
1 1 1    6   14   42 o   36.893   6.8741   15.127   4.8830   15.127   4.8830  ?   ?    36.893   6.8741  ?   ?       ?      ? 
1 1 1    6   14   43 f   60.964   6.1781   40.233   7.5328   40.233   7.5328  ?   ?    60.964   6.1781  ?   ?       ?      ? 
1 1 1    6   14   44 f   19.697   7.2930   3.8141   3.8097   3.8141   3.8097  ?   ?    19.697   7.2930  ?   ?       ?      ? 
1 1 1    6   14   46 o   18.615   8.4178  -0.5310   6.6918  -0.5310   6.6918  ?   ?    18.615   8.4178  ?   ?       ?      ? 
1 1 1    6   14   47 o   15.253   6.7462  -0.0323   4.0620  -0.0323   4.0620  ?   ?    15.253   6.7462  ?   ?       ?      ? 
1 1 1    6   14   48 f   33.045   7.7300   13.585   5.0230   13.585   5.0230  ?   ?    33.045   7.7300  ?   ?       ?      ? 
1 1 1    6   14   49 o   30.749   7.9747   12.344   4.9447   12.344   4.9447  ?   ?    30.749   7.9747  ?   ?       ?      ? 
1 1 1    6   14   50 o   28.493   5.2873   10.791   3.2635   14.624   4.4893   6.4954   4.7525   34.625   6.7227   22.361   8.1625 12.26310 10.57454 
1 1 1    6   14   51 f   15.116   4.8552  -0.0900   3.2066  -0.4471   4.4519   0.2951   4.6226   14.744   6.7295   15.488   7.0003 -0.7440710 9.710314 
1 1 1    6   14   52 o   34.108   5.6861   16.255   3.8565   19.317   5.5019   13.298   5.4071   38.200   7.4678   30.015   8.5766 8.184978 11.37215 
1 1 1    6   15    0 o  208.503   3.4257  435.628   20.178  435.628   20.178  435.628   20.178  208.503   4.8446  208.503   4.8446 -0.000000 0.000000 
1 1 1    6   15    1 o  419.424   5.4554  1763.69   45.739  1830.89   64.724  1696.64   64.646  427.426   7.5714  411.423   7.8563 16.00317 10.91089 
1 1 1    6   15    2 f  100.559   2.8220  101.196   5.6679  108.214   8.0775   94.388   7.9551  103.995   3.8836   97.122   4.0954 6.873436 5.643976 
1 1 1    6   15    3 o  454.772   5.8491  2074.10   53.193  2113.94   75.244  2034.30   75.209  459.150   8.1939  450.395   8.3492 8.755005 11.69822 
1 1 1    6   15    4 o  174.353   2.9006  305.521   9.8993  310.797   12.811  297.700   15.596  176.244   3.6344  172.463   4.5215 3.780701 5.801140 
1 1 1    6   15    5 o  188.280   2.9900  355.045   11.026  356.025   14.230  353.573   17.442  188.622   3.7720  187.939   4.6403 0.6833801 5.980021 
1 1 1    6   15    6 o  299.791   3.8576  896.818   22.697  883.136   29.287  917.388   35.912  296.983   4.9308  302.599   5.9339 -5.616211 7.715197 
1 1 1    6   15    7 o  125.780   2.8661  158.598   7.1904  172.624   10.193  144.706   10.145  131.328   3.8808  120.231   4.2188 11.09726 5.732265 
1 1 1    6   15    8 o  234.003   3.6478  548.573   17.064  569.208   24.183  528.109   24.082  238.393   5.0721  229.613   5.2441 8.780151 7.295630 
1 1 1    6   15    9 o  247.622   3.7006  614.204   18.327  610.609   25.891  617.815   25.946  246.895   5.2433  248.349   5.2237 -1.454178 7.401268 
1 1 1    6   15   10 o  184.247   2.9301  337.720   10.592  329.288   13.630  350.574   16.829  181.380   3.7574  187.114   4.4970 -5.733963 5.860117 
1 1 1    6   15   11 o  139.570   2.6546  195.893   7.2315  199.219   9.3073  190.826   11.487  141.089   3.2984  138.052   4.1604 3.036407 5.309247 
1 1 1    6   15   12 o  214.016   3.1589  455.739   13.270  443.374   17.083  474.550   21.071  210.413   4.0593  217.618   4.8412 -7.205780 6.317819 
1 1 1    6   15   13 o   90.834   2.4992   83.450   4.4201   86.554   5.6978   78.760   7.0044   92.991   3.0637   88.678   3.9494 4.312988 4.998345 
1 1 1    6   15   14 o  126.370   2.5894  158.588   6.4212  153.351   8.2521  166.625   10.223  123.763   3.3338  128.978   3.9631 -5.214531 5.178849 
1 1 1    6   15   15 o  159.419   2.7574  253.472   8.5954  249.526   11.010  259.630   13.754  157.863   3.4872  160.975   4.2722 -3.112381 5.514727 
1 1 1    6   15   16 o  317.704   4.0899  1010.38   25.471  999.807   32.825  1026.37   40.379  315.733   5.1982  319.676   6.3157 -3.943207 8.179771 
1 1 1    6   15   17 o   79.914   2.4654   63.842   3.8183   63.503   4.8296   64.408   6.2356   79.646   3.0319   80.183   3.8884 -0.5375137 4.930717 
1 1 1    6   15   18 f   75.188   4.8710   56.707   7.3249   56.707   7.3249  ?   ?    75.188   4.8710  ?   ?       ?      ? 
1 1 1    6   15   19 o   87.075   4.9658   76.077   8.6479   76.077   8.6479  ?   ?    87.075   4.9658  ?   ?       ?      ? 
1 1 1    6   15   20 o  105.579   3.5032  106.091   6.4600  100.539   7.4057  123.763   13.212  100.176   3.6963  110.982   5.9521 -10.80618 7.006482 
1 1 1    6   15   21 o   71.360   3.4024   51.003   4.8559   51.003   4.8559  ?   ?    71.360   3.4024  ?   ?       ?      ? 
1 1 1    6   15   22 o  202.757   3.6888  410.039   13.057  407.232   15.116  418.288   25.914  201.593   3.7492  203.921   6.3540 -2.327545 7.377638 
1 1 1    6   15   23 o  187.311   4.5465  351.783   16.987  389.573   24.826  318.510   23.295  196.757   6.3088  177.865   6.5484 18.89119 9.092983 
1 1 1    6   15   24 f   41.290   6.1153   19.190   4.5153   13.741   8.3790   21.420   5.3601   36.429   10.764   46.151   5.8072 -9.722004 12.23063 
1 1 1    6   15   25 f  249.316   5.3199  627.058   26.491  674.194   38.163  583.224   36.803  258.392   7.3848  240.240   7.6596 18.15221 10.63974 
1 1 1    6   15   26 o  210.800   4.9743  449.002   20.952  441.387   30.139  456.124   29.146  209.018   7.2097  212.582   6.8553 -3.564667 9.948605 
1 1 1    6   15   27 o  120.123   3.5636  146.002   8.1267  147.788   10.059  142.647   13.790  121.308   4.1462  118.938   5.7970 2.370651 7.127131 
1 1 1    6   15   28 o  108.666   3.4897  120.288   7.2860  124.309   9.2017  113.530   11.929  111.236   4.1361  106.096   5.6219 5.139717 6.979488 
1 1 1    6   15   29 o  130.944   3.5762  171.751   9.0084  168.838   11.247  176.966   15.046  129.545   4.3410  132.342   5.6845 -2.796707 7.152473 
1 1 1    6   15   30 o   18.534   4.9194   2.3586   2.5044   3.9481   3.7802   1.1152   3.3434   20.847   7.3119   16.222   6.5832 4.624386 9.838814 
1 1 1    6   15   31 o   92.255   3.4618   87.743   6.1295   92.723   7.7872   79.633   9.9376   95.923   4.0591   88.587   5.6090 7.336380 6.923617 
1 1 1    6   15   32 o   30.301   4.8020   9.5987   2.9927   5.2988   4.1398   14.306   4.3314   23.129   7.6706   37.473   5.7793 -14.34409 9.604088 
1 1 1    6   15   33 o  100.816   3.5486  105.099   6.8500  110.265   8.6591   96.460   11.198  104.438   4.1455   97.194   5.7606 7.243965 7.097192 
1 1 1    6   15   34 o   58.558   3.7854   34.980   4.3720   34.865   5.7261   35.140   6.7701   58.541   4.8906   58.574   5.7791 -0.3266525E-01 7.570734 
1 1 1    6   15   35 o   74.169   3.6045   56.747   5.2068   59.007   6.7284   53.373   8.2210   76.219   4.4138   72.118   5.6997 4.101448 7.208941 
1 1 1    6   15   36 o   24.940   7.4063   6.6340   3.9592   6.6340   3.9592  ?   ?    24.940   7.4063  ?   ?       ?      ? 
1 1 1    6   15   37 o   71.616   4.3408   52.221   6.2175   52.221   6.2175  ?   ?    71.616   4.3408  ?   ?       ?      ? 
1 1 1    6   15   38 o   58.329   4.7694   34.946   5.5639   34.946   5.5639  ?   ?    58.329   4.7694  ?   ?       ?      ? 
1 1 1    6   15   39 o   62.306   4.8626   40.044   6.0595   40.044   6.0595  ?   ?    62.306   4.8626  ?   ?       ?      ? 
1 1 1    6   15   40 o   55.772   6.8124   33.187   7.5988   33.187   7.5988  ?   ?    55.772   6.8124  ?   ?       ?      ? 
1 1 1    6   15   41 o   58.506   6.7313   36.855   7.8765   36.855   7.8765  ?   ?    58.506   6.7313  ?   ?       ?      ? 
1 1 1    6   15   42 o   16.333   7.0808   0.2096   4.2749   0.2096   4.2749  ?   ?    16.333   7.0808  ?   ?       ?      ? 
1 1 1    6   15   43 o   35.072   6.8977   13.961   4.6659   13.961   4.6659  ?   ?    35.072   6.8977  ?   ?       ?      ? 
1 1 1    6   15   44 f   18.047   8.3568  -3.0545   7.1645  -3.0545   7.1645  ?   ?    18.047   8.3568  ?   ?       ?      ? 
1 1 1    6   15   45 f   39.944   11.115   22.088   9.1991   22.088   9.1991  ?   ?    39.944   11.115  ?   ?       ?      ? 
1 1 1    6   15   46 o   18.500   8.5080  -1.6303   7.2673  -1.6303   7.2673  ?   ?    18.500   8.5080  ?   ?       ?      ? 
1 1 1    6   15   47 o   17.511   7.3294   2.0550   4.3083   2.0550   4.3083  ?   ?    17.511   7.3294  ?   ?       ?      ? 
1 1 1    6   15   48 f   15.255   6.8468  -0.3984   4.3469  -0.3984   4.3469  ?   ?    15.255   6.8468  ?   ?       ?      ? 
1 1 1    6   15   49 o   26.859   8.1180   9.7584   4.7285   9.7584   4.7285  ?   ?    26.859   8.1180  ?   ?       ?      ? 
1 1 1    6   15   50 o   46.877   6.3601   26.073   5.9628   26.073   5.9628  ?   ?    46.877   6.3601  ?   ?       ?      ? 
1 1 1    6   15   51 o   14.561   4.7380  -0.8495   3.1832  -0.1538   4.5181  -1.5352   4.4854   15.056   6.8467   14.066   6.5513 0.9899025 9.476077 
1 1 1    6   15   52 o   19.708   5.5111   5.1107   3.4041   2.2927   5.3387   7.0414   4.4189   17.358   7.6982   22.059   7.8885 -4.701715 11.02225 
1 1 1    6   16    0 o  506.096   6.3772  2569.47   91.222  2569.47   91.222  2569.47   91.222  506.096   9.0187  506.096   9.0187 -0.000000 0.000000 
1 1 1    6   16    1 o  210.787   3.1487  445.823   13.013  450.088   16.859  439.539   20.467  212.060   3.9751  209.514   4.8843 2.546524 6.297461 
1 1 1    6   16    2 o  472.489   6.0733  2241.78   57.390  2255.61   81.169  2227.95   81.156  473.952   8.5630  471.026   8.6148 2.926514 12.14657 
1 1 1    6   16    3 o  121.563   2.6206  147.712   6.2732  146.863   8.1732  148.930   9.7864  121.147   3.3732  121.980   4.0115 -0.8325958 5.241260 
1 1 1    6   16    4 o  323.884   4.1224  1055.97   26.110  1074.99   33.734  1027.55   41.235  327.611   5.1484  320.157   6.4398 7.453491 8.244872 
1 1 1    6   16    5 o  302.653   3.9248  919.153   23.260  924.874   30.034  910.582   36.766  303.891   4.9416  301.416   6.0988 2.474609 7.849525 
1 1 1    6   16    6 o  120.577   2.6336  145.793   6.2392  147.037   8.1168  143.998   9.7541  121.217   3.3481  119.938   4.0663 1.278671 5.267288 
1 1 1    6   16    7 o  638.781   7.2791  4120.88   90.947  4174.27  117.419  4040.83  143.788  644.423   9.1104  633.139   11.355 11.28406 14.55811 
1 1 1    6   16    8 o  258.280   3.8471  668.397   19.871  679.526   28.131  657.314   28.072  260.430   5.4008  256.130   5.4800 4.299011 7.694105 
1 1 1    6   16    9 o  266.155   3.9538  710.072   21.041  730.351   29.801  689.916   29.711  269.952   5.5197  262.358   5.6623 7.594208 7.907520 
1 1 1    6   16   10 o   58.371   3.0569   33.889   3.5515   38.949   5.2499   29.619   4.8225   62.363   4.2091   54.378   4.4342 7.984703 6.113839 
1 1 1    6   16   11 o  205.361   3.1102  420.707   12.527  413.527   16.134  431.604   19.876  203.200   3.9700  207.523   4.7889 -4.322662 6.220464 
1 1 1    6   16   12 o  262.915   3.5542  688.346   18.353  669.159   23.658  717.348   29.086  258.403   4.5777  267.427   5.4381 -9.024292 7.108330 
1 1 1    6   16   13 o  215.183   3.1886  464.671   13.433  467.213   17.336  460.852   21.251  215.968   4.0136  214.398   4.9559 1.570374 6.377290 
1 1 1    6   16   14 o  174.385   3.1386  304.658   10.945  300.185   15.316  309.326   15.646  173.078   4.4246  175.692   4.4526 -2.613266 6.277157 
1 1 1    6   16   15 o  122.132   2.8305  149.521   6.8962  150.807   9.4433  148.051   10.095  122.703   3.8480  121.561   4.1522 1.142380 5.661060 
1 1 1    6   16   16 o  201.839   4.0540  400.528   15.273  386.234   18.378  432.440   27.459  196.271   4.6817  207.408   6.6197 -11.13702 8.107915 
1 1 1    6   16   17 o  166.256   3.8930  276.336   11.824  274.637   14.078  280.401   21.782  165.526   4.2526  166.987   6.5221 -1.461075 7.786046 
1 1 1    6   16   18 o   67.360   4.2584   45.537   5.3773   45.421   6.5463   45.780   9.4287   67.285   4.8646   67.435   6.9909 -0.1495132 8.516861 
1 1 1    6   16   19 o   97.909   3.7460   96.044   7.3353   96.044   7.3353  ?   ?    97.909   3.7460  ?   ?       ?      ? 
1 1 1    6   16   20 o  181.391   4.5600  329.959   16.543  329.959   16.543  ?   ?   181.391   4.5600  ?   ?       ?      ? 
1 1 1    6   16   21 o  230.110   4.2178  539.173   16.743  546.182   19.366  518.425   33.318  233.415   4.1484  226.806   7.3451 6.608871 8.435637 
1 1 1    6   16   22 o  253.865   4.4455  647.198   21.350  644.544   26.217  652.422   36.786  253.346   5.1741  254.383   7.2304 -1.036240 8.890970 
1 1 1    6   16   23 o  142.475   3.4280  204.701   9.2414  206.658   11.389  200.928   15.813  143.568   3.9663  141.383   5.5922 2.186005 6.855968 
1 1 1    6   16   24 o  222.219   3.8944  492.523   16.432  484.103   20.194  509.025   28.270  219.611   4.5976  224.827   6.2869 -5.216095 7.788700 
1 1 1    6   16   25 o  168.665   4.4765  285.535   15.066  302.968   22.248  270.769   20.475  173.384   6.4157  163.945   6.2446 9.438904 8.952998 
1 1 1    6   16   26 o  101.038   3.4706  103.535   6.6807  105.605   8.3187   99.776   11.212  102.564   4.0554   99.513   5.6333 3.050636 6.941221 
1 1 1    6   16   27 o  132.689   3.6166  179.689   9.1225  185.449   11.371  169.283   15.282  135.865   4.1846  129.513   5.8998 6.352005 7.233131 
1 1 1    6   16   28 o   51.426   4.0628   27.973   3.9463   31.724   5.0525   22.104   6.3195   56.155   4.4987   46.696   6.7666 9.458435 8.125566 
1 1 1    6   16   29 o  185.005   4.0699  352.694   14.229  366.764   17.669  326.736   23.999  190.747   4.6315  179.263   6.6938 11.48470 8.139885 
1 1 1    6   16   30 o   50.216   3.9299   25.726   3.9172   28.646   5.4603   22.630   5.6228   53.220   5.1299   47.211   5.9549 6.009243 7.859824 
1 1 1    6   16   31 o  103.406   3.4827  110.198   6.9114  115.720   8.7631  101.109   11.242  107.097   4.0912   99.714   5.6372 7.383583 6.965301 
1 1 1    6   16   32 o   94.409   3.5027   92.495   6.3718   99.464   8.1891   81.803   10.143   99.228   4.1264   89.591   5.6610 9.637154 7.005319 
1 1 1    6   16   33 o   31.503   4.7866   10.564   2.9973   7.7034   4.2445   13.408   4.2332   26.825   7.5778   36.181   5.8500 -9.355370 9.573174 
1 1 1    6   16   34 o   38.911   4.3963   15.447   3.3975   14.535   4.4988   16.658   5.1830   37.626   5.9784   40.195   6.4473 -2.569313 8.792554 
1 1 1    6   16   35 o   71.334   3.5438   52.375   4.9395   54.007   6.4029   49.976   7.7629   72.891   4.3921   69.777   5.5627 3.114380 7.087587 
1 1 1    6   16   36 o   90.773   3.5687   85.557   6.2105   89.076   7.8477   79.661   10.159   93.629   4.1908   87.918   5.7775 5.711334 7.137437 
1 1 1    6   16   37 o   45.528   5.8071   21.473   5.2877   21.473   5.2877  ?   ?    45.528   5.8071  ?   ?       ?      ? 
1 1 1    6   16   38 o   69.840   4.5228   50.014   6.3174   50.014   6.3174  ?   ?    69.840   4.5228  ?   ?       ?      ? 
1 1 1    6   16   39 o   71.868   6.3778   54.626   9.1673   54.626   9.1673  ?   ?    71.868   6.3778  ?   ?       ?      ? 
1 1 1    6   16   40 f   43.644   7.0230   20.567   6.1302   20.567   6.1302  ?   ?    43.644   7.0230  ?   ?       ?      ? 
1 1 1    6   16   41 o   46.652   5.3123   22.844   4.9565   22.844   4.9565  ?   ?    46.652   5.3123  ?   ?       ?      ? 
1 1 1    6   16   42 o   53.600   5.3652   30.490   5.7515   30.490   5.7515  ?   ?    53.600   5.3652  ?   ?       ?      ? 
1 1 1    6   16   43 o   30.597   7.7598   11.022   4.7575   11.022   4.7575  ?   ?    30.597   7.7598  ?   ?       ?      ? 
1 1 1    6   16   45 o   54.847   8.7572   36.591   9.6062   36.591   9.6062  ?   ?    54.847   8.7572  ?   ?       ?      ? 
1 1 1    6   16   46 o   23.300   8.5315   6.5006   5.1954   6.5006   5.1954  ?   ?    23.300   8.5315  ?   ?       ?      ? 
1 1 1    6   16   47 o   57.909   5.1908   36.711   6.0119   36.711   6.0119  ?   ?    57.909   5.1908  ?   ?       ?      ? 
1 1 1    6   16   48 o   20.504   7.9332   4.7601   4.6381   4.7601   4.6381  ?   ?    20.504   7.9332  ?   ?       ?      ? 
1 1 1    6   16   49 o   30.240   8.0418   12.256   4.9492   12.256   4.9492  ?   ?    30.240   8.0418  ?   ?       ?      ? 
1 1 1    6   16   50 o   30.975   8.7605   14.054   5.6696   14.054   5.6696  ?   ?    30.975   8.7605  ?   ?       ?      ? 
1 1 1    6   16   51 o   39.035   5.8491   18.027   4.5664   18.027   4.5664  ?   ?    39.035   5.8491  ?   ?       ?      ? 
1 1 1    6   17    0 o   44.363   3.1992   20.301   3.9391   20.301   3.9391   20.301   3.9391   44.363   4.5244   44.363   4.5244 -0.000000 0.000000 
1 1 1    6   17    1 o  277.463   4.0465  771.414   22.455  771.347   31.740  771.480   31.773  277.451   5.7199  277.474   5.7255 -0.2322388E-01 8.093081 
1 1 1    6   17    2 o  445.601   5.7875  1993.85   51.578  2002.58   72.960  1985.12   72.925  446.580   8.1687  444.622   8.2008 1.957855 11.57504 
1 1 1    6   17    3 o   84.043   2.6744   70.823   4.4111   71.373   5.7238   70.020   6.9220   84.452   3.3888   83.633   4.1383 0.8191605 5.348783 
1 1 1    6   17    4 o   59.902   2.8373   35.578   3.3446   34.115   4.3186   37.770   5.2868   58.383   3.6985   61.421   4.3037 -3.038254 5.674583 
1 1 1    6   17    5 o  306.130   3.9630  941.591   23.748  951.505   30.678  926.768   37.511  308.213   4.9768  304.047   6.1686 4.165924 7.925934 
1 1 1    6   17    6 o  103.115   2.6197  107.099   5.2883  109.870   6.8616  103.044   8.2993  104.779   3.2743  101.451   4.0903 3.328224 5.239449 
1 1 1    6   17    7 o  214.607   3.2046  461.405   13.483  461.846   17.428  460.748   21.279  214.768   4.0574  214.445   4.9613 0.3235321 6.409140 
1 1 1    6   17    8 o  167.695   2.8477  280.093   9.3713  273.988   12.072  289.350   14.865  165.429   3.6488  169.961   4.3732 -4.531494 5.695448 
1 1 1    6   17    9 o  183.399   2.9161  334.510   10.505  324.734   13.538  349.304   16.653  180.081   3.7588  186.718   4.4594 -6.636780 5.832194 
1 1 1    6   17   10 o  220.075   4.3041  484.592   17.914  491.012   30.932  481.352   21.974  221.035   6.9970  219.115   5.0143 1.919174 8.608213 
1 1 1    6   17   11 o  178.294   3.9517  322.490   13.304  307.910   22.693  330.126   16.423  175.089   6.4804  181.499   4.5242 -6.410446 7.903398 
1 1 1    6   17   12 o  131.213   3.6127  174.759   9.0010  165.754   15.152  179.669   11.189  128.509   5.8953  133.917   4.1777 -5.407867 7.225472 
1 1 1    6   17   13 f  311.732   6.2213  979.692   38.784  965.230   54.416  994.623   55.293  309.395   8.7940  314.068   8.8026 -4.672913 12.44268 
1 1 1    6   17   14 o  213.487   4.1232  446.046   16.513  425.839   19.923  490.396   29.516  206.085   4.8338  220.889   6.6812 -14.80370 8.246436 
1 1 1    6   17   15 o   28.912   5.7114   7.6551   2.5200   7.4124   2.6866   9.4329   7.2696   26.729   5.2115   31.095   10.165 -4.366299 11.42288 
1 1 1    6   17   16 o   72.083   3.2216   52.031   4.6444   52.031   4.6444  ?   ?    72.083   3.2216  ?   ?       ?      ? 
1 1 1    6   17   17 o  187.169   4.6217  351.352   17.301  351.352   17.301  ?   ?   187.169   4.6217  ?   ?       ?      ? 
1 1 1    6   17   18 o  111.297   3.2510  124.048   7.2365  124.048   7.2365  ?   ?   111.297   3.2510  ?   ?       ?      ? 
1 1 1    6   17   19 o  160.750   3.5404  259.720   9.9086  260.169   11.479  258.408   19.626  161.158   3.5614  160.342   6.1199 0.8163605 7.080742 
1 1 1    6   17   20 o  165.748   3.1268  275.407   10.358  273.054   14.357  277.960   14.958  165.018   4.3502  166.479   4.4925 -1.460892 6.253512 
1 1 1    6   17   21 o  111.035   3.4895  124.564   7.3770  126.457   9.1663  121.084   12.429  112.307   4.0809  109.763   5.6615 2.543953 6.979039 
1 1 1    6   17   22 o  108.837   3.3894  120.489   7.0107  124.247   8.7316  113.672   11.761  111.325   3.9217  106.349   5.5293 4.975967 6.778876 
1 1 1    6   17   23 o  152.653   3.5298  232.752   10.275  229.791   12.699  238.364   17.483  151.354   4.1952  153.953   5.6780 -2.599060 7.059697 
1 1 1    6   17   24 o  158.403   3.5039  249.147   10.610  242.433   13.111  261.889   18.062  155.445   4.2173  161.360   5.5968 -5.914627 7.007821 
1 1 1    6   17   25 o  135.579   3.0281  173.599   7.3576  161.217   8.5304  209.573   14.540  126.808   3.3635  144.351   5.0364 -17.54237 6.056285 
1 1 1    6   17   26 o   88.327   3.4407   76.152   5.9363   68.363   7.4861   89.345   9.7433   82.460   4.5392   94.194   5.1720 -11.73340 6.881407 
1 1 1    6   17   27 o   21.747   4.8897   3.8343   2.6602   7.9858   3.9649   0.4357   3.5874   27.544   7.1399   15.950   6.6828 11.59418 9.779471 
1 1 1    6   17   28 o   34.322   4.8743   12.198   3.2099   10.794   4.2344   14.094   4.9219   31.993   6.8197   36.650   6.9662 -4.656828 9.748673 
1 1 1    6   17   29 f   72.156   3.5208   52.238   5.0183   50.429   6.5512   54.807   7.8067   70.703   4.6329   73.609   5.3028 -2.905960 7.041564 
1 1 1    6   17   30 o   86.044   3.4665   75.542   5.7952   77.687   7.4294   72.210   9.2613   87.747   4.2335   84.342   5.4904 3.405052 6.932990 
1 1 1    6   17   31 o   88.600   3.4566   80.457   5.9344   83.406   7.5953   75.834   9.5084   90.870   4.1792   86.330   5.5070 4.539757 6.913241 
1 1 1    6   17   32 o   80.805   3.4632   66.724   5.4616   68.216   7.0444   64.474   8.6476   82.092   4.2905   79.517   5.4375 2.574593 6.926435 
1 1 1    6   17   33 o   64.755   3.6710   43.492   4.6657   48.584   6.2913   37.269   6.9551   69.185   4.5467   60.326   5.7646 8.859497 7.341918 
1 1 1    6   17   34 o   44.235   4.0747   20.005   3.5753   16.708   4.8866   23.804   5.2448   40.268   6.0676   48.203   5.4403 -7.934914 8.149413 
1 1 1    6   17   35 o   21.954   4.8069   3.9067   2.8266  -1.3030   3.9973   9.1170   3.9975   14.887   6.6264   29.021   6.9654 -14.13457 9.613818 
1 1 1    6   17   36 o   27.656   5.2857   8.3804   3.0306   9.9003   4.2006   6.7304   4.3767   30.167   7.0768   25.144   7.8533 5.023260 10.57141 
1 1 1    6   17   37 o   19.806   5.4472   2.1325   2.7520   5.5156   5.5796   1.0449   3.1635   24.089   8.8392   15.523   6.3685 8.566637 10.89449 
1 1 1    6   17   38 o   22.189   8.1676   4.6148   4.7672   4.6148   4.7672  ?   ?    22.189   8.1676  ?   ?       ?      ? 
1 1 1    6   17   39 o   74.978   4.8372   58.118   7.2537   58.118   7.2537  ?   ?    74.978   4.8372  ?   ?       ?      ? 
1 1 1    6   17   40 o   66.896   4.7174   46.437   6.3115   46.437   6.3115  ?   ?    66.896   4.7174  ?   ?       ?      ? 
1 1 1    6   17   41 o   48.917   5.5720   25.394   5.4514   25.394   5.4514  ?   ?    48.917   5.5720  ?   ?       ?      ? 
1 1 1    6   17   42 o   59.507   5.0582   37.453   6.0199   37.453   6.0199  ?   ?    59.507   5.0582  ?   ?       ?      ? 
1 1 1    6   17   43 o   48.845   5.5158   25.620   5.3884   25.620   5.3884  ?   ?    48.845   5.5158  ?   ?       ?      ? 
1 1 1    6   17   44 o   29.729   10.648   11.731   8.0540   11.731   8.0540  ?   ?    29.729   10.648  ?   ?       ?      ? 
1 1 1    6   17   45 f   32.996   10.670   15.403   8.0159   15.403   8.0159  ?   ?    32.996   10.670  ?   ?       ?      ? 
1 1 1    6   17   46 o   21.432   8.3154   5.0614   5.1032   5.0614   5.1032  ?   ?    21.432   8.3154  ?   ?       ?      ? 
1 1 1    6   17   47 o   18.650   7.5170   3.1562   4.3177   3.1562   4.3177  ?   ?    18.650   7.5170  ?   ?       ?      ? 
1 1 1    6   17   48 o   43.412   6.4770   22.264   5.6235   22.264   5.6235  ?   ?    43.412   6.4770  ?   ?       ?      ? 
1 1 1    6   17   49 o   29.925   7.3717   11.442   4.3889   11.442   4.3889  ?   ?    29.925   7.3717  ?   ?       ?      ? 
1 1 1    6   17   50 o   19.526   7.4345   4.7981   4.0278   4.7981   4.0278  ?   ?    19.526   7.4345  ?   ?       ?      ? 
1 1 1    6   17   51 f   33.103   7.1098   14.383   4.5716   14.383   4.5716  ?   ?    33.103   7.1098  ?   ?       ?      ? 
1 1 1    6   18    0 o  103.102   2.3908  106.688   6.9554  106.688   6.9554  106.688   6.9554  103.102   3.3810  103.102   3.3810 -0.000000 0.000000 
1 1 1    6   18    1 o  288.070   3.7901  831.376   21.405  832.950   33.810  830.323   27.653  288.236   5.8649  287.904   4.8024 0.3324890 7.580289 
1 1 1    6   18    2 o  311.261   3.5795  970.744   22.283  969.139   31.513  972.349   31.514  311.003   5.0663  311.518   5.0581 -0.5156860 7.159096 
1 1 1    6   18    3 o  220.889   3.2440  491.143   14.025  500.868   18.158  476.762   22.080  223.653   4.0594  218.125   5.0612 5.528122 6.488066 
1 1 1    6   18    4 o  507.712   6.5115  2596.22   66.120  2601.17   93.546  2591.28   93.468  508.198   9.2037  507.226   9.2137 0.9712830 13.02307 
1 1 1    6   18    5 o  122.048   2.8720  149.234   7.0067  154.592   9.9025  143.862   9.9156  124.246   3.9850  119.850   4.1367 4.395821 5.743914 
1 1 1    6   18    6 o  155.547   3.0240  242.366   9.4071  239.375   13.267  245.391   13.340  154.581   4.2913  156.513   4.2618 -1.932327 6.047966 
1 1 1    6   18    7 o  137.597   2.9502  189.654   8.1163  189.376   11.335  189.946   11.627  137.496   4.1220  137.697   4.2219 -0.2011719 5.900440 
1 1 1    6   18    8 o  115.967   2.8377  134.648   6.5769  127.676   9.2022  141.929   9.4035  112.897   4.0755  119.038   3.9498 -6.140869 5.675433 
1 1 1    6   18    9 o  260.518   4.7013  671.555   23.082  651.998   28.069  712.407   40.567  254.937   5.5050  266.099   7.6226 -11.16165 9.402628 
1 1 1    6   18   10 o  274.605   4.8851  751.011   25.216  738.089   30.670  777.973   44.300  271.220   5.6540  277.990   7.9680 -6.770172 9.770202 
1 1 1    6   18   11 o  125.464   3.6159  153.637   8.3067  147.743   9.8343  168.310   15.518  121.443   4.0490  129.486   5.9921 -8.042725 7.231789 
1 1 1    6   18   12 o  198.577   4.1246  389.687   15.421  378.175   18.732  413.893   27.164  194.216   4.8226  202.938   6.6927 -8.721878 8.249207 
1 1 1    6   18   13 o  308.426   6.1781  955.593   38.110  955.593   38.110  ?   ?   308.426   6.1781  ?   ?       ?      ? 
1 1 1    6   18   14 o   76.575   4.2251   58.771   6.4708   58.771   6.4708  ?   ?    76.575   4.2251  ?   ?       ?      ? 
1 1 1    6   18   15 o  237.902   5.2666  568.107   25.058  568.107   25.058  ?   ?   237.902   5.2666  ?   ?       ?      ? 
1 1 1    6   18   16 o   23.440   5.2784   5.7356   2.4150   5.7356   2.4150  ?   ?    23.440   5.2784  ?   ?       ?      ? 
1 1 1    6   18   17 o  170.279   3.8127  291.654   12.314  292.888   15.194  289.291   21.022  170.911   4.4449  169.646   6.1960 1.265762 7.625429 
1 1 1    6   18   18 o  159.380   3.0942  254.696   9.8622  255.419   13.858  253.955   14.038  159.612   4.3413  159.148   4.4103 0.4647980 6.188486 
1 1 1    6   18   19 o   83.999   2.9260   70.523   4.9081   66.031   6.7384   75.599   7.1633   81.158   4.1514   86.840   4.1244 -5.682281 5.851954 
1 1 1    6   18   20 o  263.552   5.4894  701.168   28.933  700.009   40.672  702.356   41.167  263.345   7.7222  263.760   7.8038 -0.4149780 10.97872 
1 1 1    6   18   21 o   34.070   4.3060   12.440   2.6697   13.561   3.3029   10.328   4.5345   36.764   4.4920   31.376   7.3476 5.387918 8.611943 
1 1 1    6   18   22 o  119.475   3.4430  138.850   7.9154  128.017   9.7702  159.541   13.503  112.958   4.3247  125.991   5.3587 -13.03257 6.886066 
1 1 1    6   18   23 o  112.500   3.1152  124.660   6.2341  121.960   7.2674  132.182   12.129  110.325   3.2936  114.674   5.2887 -4.349167 6.230429 
1 1 1    6   18   24 o   35.152   3.4242   10.686   2.1864   8.5773   2.5262   16.979   4.3646   29.227   4.3217   41.077   5.3127 -11.85077 6.848473 
1 1 1    6   18   25 o   86.385   2.9668   74.080   4.5585   73.052   5.3237   76.905   8.8251   85.363   3.1183   87.408   5.0483 -2.044640 5.933691 
1 1 1    6   18   26 o  101.862   3.0142  103.260   5.4100  102.135   6.2888  106.464   10.611  100.925   3.1156  102.799   5.1608 -1.874077 6.028363 
1 1 1    6   18   27 o  119.684   3.4814  143.486   8.0591  140.832   10.135  148.052   13.291  118.306   4.2833  121.061   5.4894 -2.755196 6.962793 
1 1 1    6   18   28 o   23.770   5.3035   5.7343   2.8519   6.7041   3.8416   4.5436   4.2566   25.309   7.2284   22.231   7.7626 3.078148 10.60696 
1 1 1    6   18   29 o   63.145   3.5668   41.002   4.4228   45.038   5.9228   35.916   6.6496   66.800   4.4333   59.491   5.5888 7.308968 7.133644 
1 1 1    6   18   30 o  126.045   3.6031  164.315   8.6648  172.680   10.911  150.035   14.257  130.771   4.1719  121.319   5.8756 9.451508 7.206126 
1 1 1    6   18   31 o   50.575   4.0476   26.330   4.0518   28.234   5.4890   24.050   6.0061   52.689   5.2088   48.461   6.1968 4.228294 8.095197 
1 1 1    6   18   32 o  139.463   3.7024  198.897   9.8886  200.288   12.356  196.419   16.492  140.544   4.3958  138.383   5.9588 2.160873 7.404786 
1 1 1    6   18   33 o  106.817   3.5671  117.434   7.3492  120.696   9.3224  112.077   11.945  109.088   4.2729  104.545   5.7130 4.543556 7.134126 
1 1 1    6   18   34 o   80.968   3.6388   69.714   5.6032   78.332   7.2097   56.569   8.9042   87.869   4.1025   74.066   6.0110 13.80286 7.277514 
1 1 1    6   18   35 o  102.430   4.0456  108.033   8.2841  111.659   11.929  104.654   11.513  104.084   5.7303  100.776   5.7123 3.308388 8.091158 
1 1 1    6   18   36 o   28.720   5.5343   8.5731   3.1601   11.362   5.3719   7.0971   3.9077   31.910   8.3290   25.531   7.2898 6.379093 11.06863 
1 1 1    6   18   37 o   23.548   5.2502   5.9320   2.7495   5.8939   4.1427   5.9620   3.6759   23.586   7.6734   23.510   7.1680 0.7606697E-01 10.50048 
1 1 1    6   18   38 f   22.370   5.5648   4.9784   3.1634   3.1406   4.6855   6.5178   4.2883   20.262   7.9459   24.478   7.7929 -4.216501 11.12956 
1 1 1    6   18   39 o   35.785   6.8853   14.165   4.7520   14.165   4.7520  ?   ?    35.785   6.8853  ?   ?       ?      ? 
1 1 1    6   18   40 o   34.640   7.5406   13.622   5.0786   13.622   5.0786  ?   ?    34.640   7.5406  ?   ?       ?      ? 
1 1 1    6   18   41 o   44.319   6.3319   21.323   5.6125   21.323   5.6125  ?   ?    44.319   6.3319  ?   ?       ?      ? 
1 1 1    6   18   42 o   33.858   7.7794   13.447   5.1603   13.447   5.1603  ?   ?    33.858   7.7794  ?   ?       ?      ? 
1 1 1    6   18   43 o   26.517   10.182   8.4569   7.6075   8.4569   7.6075  ?   ?    26.517   10.182  ?   ?       ?      ? 
1 1 1    6   18   44 o   33.280   10.609   15.254   7.9454   15.254   7.9454  ?   ?    33.280   10.609  ?   ?       ?      ? 
1 1 1    6   18   45 o   21.294   9.3041   2.8085   7.4958   2.8085   7.4958  ?   ?    21.294   9.3041  ?   ?       ?      ? 
1 1 1    6   18   46 o   16.427   7.5641  -1.6844   5.7645  -1.6844   5.7645  ?   ?    16.427   7.5641  ?   ?       ?      ? 
1 1 1    6   18   47 o   23.784   8.0205   7.2302   4.5260   7.2302   4.5260  ?   ?    23.784   8.0205  ?   ?       ?      ? 
1 1 1    6   18   48 o   16.761   7.4024   1.1197   4.8665   1.1197   4.8665  ?   ?    16.761   7.4024  ?   ?       ?      ? 
1 1 1    6   18   49 o   29.991   7.5010   11.890   4.4923   11.890   4.4923  ?   ?    29.991   7.5010  ?   ?       ?      ? 
1 1 1    6   18   50 o   30.239   8.4692   13.164   5.3241   13.164   5.3241  ?   ?    30.239   8.4692  ?   ?       ?      ? 
1 1 1    6   19    0 o  168.612   4.6316  286.188   22.016  286.188   22.016  286.188   22.016  168.612   6.5501  168.612   6.5501 -0.000000 0.000000 
1 1 1    6   19    1 o  314.722   5.4374  995.226   32.282  999.772   55.893  992.951   39.544  314.954   8.8733  314.490   6.2870 0.4635925 10.87478 
1 1 1    6   19    2 o  274.359   4.0551  755.357   22.246  773.677   31.443  736.995   31.479  277.702   5.6612  271.016   5.8075 6.685944 8.110295 
1 1 1    6   19    3 o  248.614   3.8262  620.561   18.998  657.253   26.838  583.705   26.898  256.011   5.2415  241.217   5.5754 14.79332 7.652349 
1 1 1    6   19    4 o  226.288   3.6141  513.417   16.355  504.069   23.042  522.909   23.219  224.209   5.1385  228.367   5.0836 -4.158249 7.228241 
1 1 1    6   19    5 o  218.522   4.4914  488.913   18.254  506.378   22.292  453.369   31.802  224.740   4.9595  212.304   7.4897 12.43616 8.982870 
1 1 1    6   19    6 o  202.699   4.2306  413.353   16.063  415.119   19.573  409.711   28.111  203.497   4.8092  201.900   6.9616 1.597870 8.461283 
1 1 1    6   19    7 o   98.574   3.7084   99.460   6.6623  102.530   7.9963   92.493   12.047  101.174   3.9518   95.974   6.2763 5.199547 7.416746 
1 1 1    6   19    8 o  179.438   3.7647  322.340   11.584  321.763   13.308  324.142   23.534  179.246   3.7123  179.630   6.5506 -0.3839874 7.529349 
1 1 1    6   19    9 o  372.793   5.7945  1394.78   43.203  1394.78   43.203  ?   ?   372.793   5.7945  ?   ?       ?      ? 
1 1 1    6   19   10 o  114.382   3.2937  130.991   7.5348  130.991   7.5348  ?   ?   114.382   3.2937  ?   ?       ?      ? 
1 1 1    6   19   11 o   88.704   3.3275   78.788   5.9032   78.788   5.9032  ?   ?    88.704   3.3275  ?   ?       ?      ? 
1 1 1    6   19   12 o  170.539   3.6556  291.327   12.469  291.327   12.469  ?   ?   170.539   3.6556  ?   ?       ?      ? 
1 1 1    6   19   13 o   79.032   2.9999   58.405   4.3267   53.035   5.0608   72.989   8.3407   72.766   3.4775   85.297   4.8892 -12.53107 5.999743 
1 1 1    6   19   14 o  298.623   4.8032  881.778   25.134  865.439   29.078  930.052   49.981  293.689   4.9504  303.557   8.2325 -9.867584 9.606315 
1 1 1    6   19   15 o  199.422   4.9273  400.321   19.644  384.992   27.649  415.947   27.914  195.548   7.0696  203.296   6.8654 -7.748566 9.854568 
1 1 1    6   19   16 o  135.336   4.4297  184.048   11.978  182.335   16.540  185.937   17.369  134.688   6.1402  135.984   6.3864 -1.295837 8.859306 
1 1 1    6   19   17 o   61.906   4.2678   36.865   5.1694   48.512   8.3670   29.675   6.5742   69.476   6.0215   54.336   6.0495 15.13923 8.535549 
1 1 1    6   19   18 o   75.710   2.9963   57.723   4.5104   60.265   6.1417   54.749   6.6453   77.540   3.9604   73.881   4.4973 3.658760 5.992516 
1 1 1    6   19   19 o  151.281   3.0310  229.314   9.1660  220.214   12.755  239.031   13.181  148.178   4.3040  154.383   4.2688 -6.204926 6.061944 
1 1 1    6   19   20 o   57.574   3.6304   33.645   3.9777   34.483   4.9531   32.123   6.6752   58.635   4.2237   56.513   5.9059 2.122070 7.260765 
1 1 1    6   19   21 o   26.235   4.7479   7.5326   2.3871   8.2864   2.8309   5.6773   4.4409   28.273   5.2010   24.197   7.9447 4.076063 9.495721 
1 1 1    6   19   22 o  189.018   3.7826  356.106   12.497  352.899   14.470  365.517   24.789  187.598   3.8567  190.439   6.5083 -2.841644 7.565167 
1 1 1    6   19   23 o  143.440   3.3569  205.598   8.4955  204.289   9.8936  209.275   16.576  142.741   3.4656  144.139   5.7501 -1.398071 6.713751 
1 1 1    6   19   24 o  114.509   3.2607  133.438   6.4969  135.135   7.5468  128.581   12.769  116.090   3.2504  112.929   5.6537 3.160522 6.521454 
1 1 1    6   19   25 o  173.298   3.4682  295.137   10.574  287.525   12.240  317.533   20.995  169.260   3.6157  177.336   5.9195 -8.076645 6.936445 
1 1 1    6   19   26 o  113.932   3.0729  128.885   6.2323  126.872   7.2798  134.409   12.060  112.445   3.2370  115.419   5.2243 -2.974579 6.145892 
1 1 1    6   19   27 o  133.908   3.0900  177.600   7.3353  174.155   8.5405  187.287   14.322  131.697   3.2425  136.118   5.2610 -4.420715 6.179933 
1 1 1    6   19   28 o   14.678   4.3633  -0.0565   2.2855  -2.3863   3.4942   1.6855   3.0215   13.003   5.9460   16.354   6.3875 -3.351892 8.726655 
1 1 1    6   19   29 o  114.729   3.5282  131.235   7.8506  124.906   9.8533  142.237   12.991  111.166   4.4318  118.293   5.4910 -7.126305 7.056327 
1 1 1    6   19   30 o   68.831   3.5390   47.989   4.8170   47.392   6.3371   48.807   7.4133   68.399   4.6324   69.264   5.3514 -0.8653336 7.077958 
1 1 1    6   19   31 o   26.979   4.9841   7.4276   2.8258   11.411   4.2810   4.3520   3.7618   32.681   6.7771   21.276   7.3101 11.40573 9.968237 
1 1 1    6   19   32 o   80.371   3.6103   68.429   5.5065   76.204   7.0404   56.178   8.8372   86.765   4.0571   73.976   5.9730 12.78868 7.220572 
1 1 1    6   19   33 o   74.596   4.0750   57.067   6.0681   59.630   8.9208   54.860   8.2783   76.115   5.8601   73.076   5.6642 3.039413 8.150047 
1 1 1    6   19   34 o   16.518   4.8128   0.4694   2.6610   2.7815   3.9315  -1.4855   3.6150   19.134   7.3275   13.903   6.2418 5.230729 9.625601 
1 1 1    6   19   35 o   40.466   4.8692   17.369   3.8647   17.949   5.5655   16.830   5.3706   41.421   6.7182   39.511   7.0501 1.910484 9.738487 
1 1 1    6   19   36 o   55.406   3.8508   31.848   4.1849   32.005   5.4280   31.618   6.5712   55.770   4.8665   55.042   5.9693 0.7279434 7.701643 
1 1 1    6   19   37 o   28.056   5.0435   8.7374   2.8508   9.9115   4.0403   7.5733   4.0230   29.973   6.8814   26.139   7.3753 3.834785 10.08707 
1 1 1    6   19   38 o   21.360   7.3297   4.6730   3.7810   4.6730   3.7810  ?   ?    21.360   7.3297  ?   ?       ?      ? 
1 1 1    6   19   39 o   49.176   5.4236   25.388   5.3342   25.388   5.3342  ?   ?    49.176   5.4236  ?   ?       ?      ? 
1 1 1    6   19   40 o   19.783   7.2296   3.8216   3.7292   3.8216   3.7292  ?   ?    19.783   7.2296  ?   ?       ?      ? 
1 1 1    6   19   41 o   36.995   7.1417   15.622   5.0956   15.622   5.0956  ?   ?    36.995   7.1417  ?   ?       ?      ? 
1 1 1    6   19   42 o   26.966   8.0143   8.6734   4.6347   8.6734   4.6347  ?   ?    26.966   8.0143  ?   ?       ?      ? 
1 1 1    6   19   43 o   22.968   9.6564   4.3182   7.5333   4.3182   7.5333  ?   ?    22.968   9.6564  ?   ?       ?      ? 
1 1 1    6   19   44 o   19.374   8.8125  -0.5557   7.4964  -0.5557   7.4964  ?   ?    19.374   8.8125  ?   ?       ?      ? 
1 1 1    6   19   45 o   34.198   6.6310   13.730   4.3735   13.730   4.3735  ?   ?    34.198   6.6310  ?   ?       ?      ? 
1 1 1    6   19   46 o   18.515   7.8274   2.3809   4.9951   2.3809   4.9951  ?   ?    18.515   7.8274  ?   ?       ?      ? 
1 1 1    6   19   47 o   24.335   7.5970   7.6598   4.0964   7.6598   4.0964  ?   ?    24.335   7.5970  ?   ?       ?      ? 
1 1 1    6   19   48 o   17.534   7.2812   2.5995   4.2001   2.5995   4.2001  ?   ?    17.534   7.2812  ?   ?       ?      ? 
1 1 1    6   19   49 o   28.575   8.7222   12.178   5.4408   12.178   5.4408  ?   ?    28.575   8.7222  ?   ?       ?      ? 
1 1 1    6   19   50 o   21.541   8.0107   6.4768   4.6066   6.4768   4.6066  ?   ?    21.541   8.0107  ?   ?       ?      ? 
1 1 1    6   20    0 f   41.369   4.1898   17.748   4.7486   17.748   4.7486   17.748   4.7486   41.369   5.9252   41.369   5.9252 -0.000000 0.000000 
1 1 1    6   20    1 o  258.526   3.5446  668.929   17.972  664.062   23.199  676.232   28.419  257.418   4.5062  259.634   5.4729 -2.216095 7.089288 
1 1 1    6   20    2 o   85.327   2.7104   73.541   4.5230   76.108   5.8732   69.800   7.0904   87.188   3.3681   83.467   4.2474 3.720856 5.420774 
1 1 1    6   20    3 o  477.629   6.9127  2256.25   57.631  2207.27   66.502  2403.99  115.493  468.568   7.0963  486.689   11.865 -18.12112 13.82532 
1 1 1    6   20    4 o  120.767   3.6490  152.112   7.3363  157.216   8.3988  135.681   15.069  125.311   3.3512  116.223   6.4830 9.088333 7.297930 
1 1 1    6   20    5 o   22.828   5.0401   5.2060   2.5120   5.4539   3.1703   4.7878   4.1178   23.021   6.5638   22.636   7.6502 0.3843632 10.08014 
1 1 1    6   20    6 o  125.628   3.3626  160.941   7.4261  164.067   8.6869  152.453   14.313  128.009   3.3931  123.247   5.8065 4.762207 6.725198 
1 1 1    6   20    7 o  207.078   3.9461  430.975   14.251  431.683   16.524  428.920   28.157  207.587   3.9800  206.570   6.8153 1.016693 7.892287 
1 1 1    6   20    8 o  245.540   4.2385  594.270   18.296  582.438   21.196  628.862   36.242  241.068   4.3962  250.012   7.2480 -8.944351 8.477016 
1 1 1    6   20    9 o  333.782   5.1968  1097.25   30.447  1071.92   35.220  1172.16   60.569  326.826   5.3882  340.737   8.8880 -13.91098 10.39367 
1 1 1    6   20   10 o  186.052   3.9773  347.225   14.070  346.488   17.380  348.627   23.970  185.882   4.6749  186.222   6.4360 -0.3400421 7.954663 
1 1 1    6   20   11 o  240.369   3.7547  579.972   18.049  573.783   25.525  586.162   25.527  239.081   5.3381  241.656   5.2816 -2.575043 7.509377 
1 1 1    6   20   12 o  202.040   3.3799  409.487   13.657  411.536   19.302  407.432   19.327  202.548   4.7649  201.531   4.7950 1.016510 6.759838 
1 1 1    6   20   13 o  213.417   3.4837  456.978   14.868  447.274   20.969  466.789   21.084  211.133   4.9657  215.701   4.8873 -4.567978 6.967334 
1 1 1    6   20   14 o  165.486   3.1809  274.593   10.527  273.475   14.802  275.736   14.975  165.147   4.4814  165.825   4.5154 -0.6778564 6.361720 
1 1 1    6   20   15 o  263.661   4.8283  693.726   23.915  682.729   29.082  716.699   42.032  260.738   5.5768  266.584   7.8835 -5.845886 9.656602 
1 1 1    6   20   16 o  269.585   4.0146  730.101   21.640  708.255   30.482  752.298   30.726  265.506   5.7404  273.664   5.6137 -8.158813 8.029103 
1 1 1    6   20   17 o  156.141   4.3618  245.039   13.604  248.720   19.809  241.754   18.715  157.231   6.2993  155.052   6.0350 2.178909 8.723651 
1 1 1    6   20   18 o  126.034   3.7697  157.599   8.7860  164.746   15.952  154.488   10.526  127.954   6.2336  124.114   4.2406 3.840508 7.539305 
1 1 1    6   20   19 o  107.296   2.9343  115.463   6.2963  115.798   8.8581  115.121   8.9513  107.455   4.1218  107.137   4.1775 0.3186188 5.868600 
1 1 1    6   20   20 o   67.293   3.6734   45.340   4.8661   44.612   6.3210   46.399   7.6241   66.659   4.7413   67.926   5.6121 -1.267601 7.346765 
1 1 1    6   20   21 o   96.280   3.3378   92.615   6.0522   91.701   7.3869   94.481   10.556   95.627   3.8624   96.932   5.4449 -1.305054 6.675667 
1 1 1    6   20   22 o   31.032   6.0809   9.3613   3.5448   11.735   6.9788   8.5359   4.1152   33.565   9.7937   28.499   7.2105 5.065601 12.16176 
1 1 1    6   20   23 o  179.593   3.6688  321.182   11.570  317.320   13.422  332.349   22.826  177.808   3.7744  181.379   6.2923 -3.570908 7.337557 
1 1 1    6   20   24 o  126.138   3.3549  159.549   7.4293  158.953   8.6345  161.249   14.579  125.872   3.4299  126.404   5.7668 -0.5316162 6.709724 
1 1 1    6   20   25 o  129.596   3.6053  174.060   8.8925  186.808   11.240  152.733   14.539  136.302   4.1233  122.889   5.9153 13.41281 7.210624 
1 1 1    6   20   26 f   22.677   4.1063   5.7600   1.8467   6.6780   2.1644   3.3031   3.5408   25.754   4.2021   19.600   7.0561 6.154078 8.212547 
1 1 1    6   20   27 o   91.474   3.1190   84.142   5.0310   83.854   5.8627   84.947   9.7991   91.363   3.2084   91.586   5.3497 -0.2223740 6.238045 
1 1 1    6   20   28 o   47.382   3.2487   22.505   2.7662   22.252   3.2543   23.162   5.2510   47.022   3.4604   47.742   5.4993 -0.7207909 6.497431 
1 1 1    6   20   29 o   69.067   3.6656   48.107   4.9987   46.328   6.5150   50.653   7.7942   67.600   4.8188   70.534   5.5251 -2.934502 7.331279 
1 1 1    6   20   30 o   67.202   3.5990   46.276   4.7781   48.208   6.3663   43.784   7.2305   68.924   4.6183   65.481   5.5211 3.443375 7.198050 
1 1 1    6   20   31 o  141.632   4.2045  205.348   11.881  226.315   17.189  186.169   16.439  148.637   5.7822  134.627   6.1056 14.01042 8.409000 
1 1 1    6   20   32 f   98.204   4.0736   99.152   7.9857   98.494   11.632   99.740   10.983   97.809   5.9463   98.599   5.5695 -0.7904892 8.147249 
1 1 1    6   20   33 o   65.237   4.0884   43.873   5.3259   42.520   7.6706   45.132   7.4006   64.202   5.9738   66.273   5.5834 -2.071007 8.176830 
1 1 1    6   20   34 o   51.285   3.9316   27.499   3.9401   29.444   5.1767   24.821   6.0745   53.658   4.8238   48.911   6.2097 4.747086 7.863211 
1 1 1    6   20   35 o   86.494   3.6376   78.796   6.0639   84.438   7.7958   70.152   9.6488   90.901   4.2881   82.087   5.8772 8.814514 7.275258 
1 1 1    6   20   36 o   36.688   4.8689   14.646   3.4696   17.579   4.9066   11.712   4.9069   40.977   5.9871   32.400   7.6797 8.576881 9.737733 
1 1 1    6   20   37 o   19.837   7.5848   3.2647   4.2069   3.2647   4.2069  ?   ?    19.837   7.5848  ?   ?       ?      ? 
1 1 1    6   20   38 o   91.953   4.4599   87.393   8.2021   87.393   8.2021  ?   ?    91.953   4.4599  ?   ?       ?      ? 
1 1 1    6   20   39 o   87.883   4.4695   80.100   7.8559   80.100   7.8559  ?   ?    87.883   4.4695  ?   ?       ?      ? 
1 1 1    6   20   40 o   22.268   7.8444   5.3428   4.3550   5.3428   4.3550  ?   ?    22.268   7.8444  ?   ?       ?      ? 
1 1 1    6   20   41 o   40.882   5.6645   17.946   4.6315   17.946   4.6315  ?   ?    40.882   5.6645  ?   ?       ?      ? 
1 1 1    6   20   42 o   30.332   10.573   12.307   7.8935   12.307   7.8935  ?   ?    30.332   10.573  ?   ?       ?      ? 
1 1 1    6   20   43 o   49.899   10.084   32.495   9.7119   32.495   9.7119  ?   ?    49.899   10.084  ?   ?       ?      ? 
1 1 1    6   20   44 o   18.416   8.4989  -1.7012   7.3292  -1.7012   7.3292  ?   ?    18.416   8.4989  ?   ?       ?      ? 
1 1 1    6   20   45 o   16.892   6.9712   2.0415   3.8129   2.0415   3.8129  ?   ?    16.892   6.9712  ?   ?       ?      ? 
1 1 1    6   20   46 o   85.767   6.4787   85.541   11.113   85.541   11.113  ?   ?    85.767   6.4787  ?   ?       ?      ? 
1 1 1    6   20   47 o   27.329   9.2694   11.080   6.0454   11.080   6.0454  ?   ?    27.329   9.2694  ?   ?       ?      ? 
1 1 1    6   20   48 o   10.115   5.0417  -8.7606   4.1103  -8.7606   4.1103  ?   ?    10.115   5.0417  ?   ?       ?      ? 
1 1 1    6   20   49 o   31.033   7.4362   12.787   4.5619   12.787   4.5619  ?   ?    31.033   7.4362  ?   ?       ?      ? 
1 1 1    6   21    0 o  245.530   3.7779  604.667   26.209  604.667   26.209  604.667   26.209  245.530   5.3428  245.530   5.3428 -0.000000 0.000000 
1 1 1    6   21    1 f  189.797   3.9596  353.147   14.308  335.585   17.513  388.399   24.813  182.955   4.7862  196.640   6.3092 -13.68484 7.919237 
1 1 1    6   21    2 o  237.101   3.7017  563.939   17.551  576.860   24.866  551.112   24.776  239.815   5.1843  234.388   5.2852 5.427032 7.403443 
1 1 1    6   21    3 o  278.301   4.9676  776.143   26.165  770.438   32.118  787.399   45.115  277.035   5.7967  279.566   8.0687 -2.530945 9.935126 
1 1 1    6   21    4 o  230.945   4.3858  529.312   19.272  515.435   23.687  556.485   33.146  226.671   5.2249  235.219   7.0457 -8.547821 8.771645 
1 1 1    6   21    5 o  318.001   5.4365  1014.10   32.727  1005.14   40.171  1031.79   56.437  316.276   6.3506  319.726   8.8258 -3.450287 10.87308 
1 1 1    6   21    6 o  206.729   3.1451  425.229   12.773  444.985   20.245  412.163   16.464  210.646   4.8054  202.811   4.0590 7.834671 6.290238 
1 1 1    6   21    7 o  173.454   2.9208  300.559   9.9487  306.537   15.701  296.549   12.860  174.856   4.4897  172.052   3.7372 2.804321 5.841573 
1 1 1    6   21    8 o  394.028   4.8455  1569.06   37.335  1528.87   58.969  1595.95   48.233  389.530   7.5693  398.527   6.0514 -8.997009 9.690907 
1 1 1    6   21    9 o  162.804   3.1391  265.778   10.220  264.056   14.507  267.474   14.401  162.277   4.4700  163.330   4.4085 -1.052841 6.278139 
1 1 1    6   21   10 o   30.429   4.9146   9.3174   2.9163   12.566   4.5733   7.0909   3.7859   34.750   6.8236   26.108   7.0748 8.641821 9.829256 
1 1 1    6   21   11 o  105.355   2.9578  111.259   6.2323  112.184   8.8349  110.343   8.7928  105.791   4.1756  104.919   4.1903 0.8724060 5.915595 
1 1 1    6   21   12 o   89.757   3.0007   80.771   5.3801   75.590   7.5563   86.098   7.6620   86.831   4.3511   92.682   4.1335 -5.850616 6.001480 
1 1 1    6   21   13 o  190.245   3.3157  363.095   12.612  373.978   17.836  352.213   17.835  193.105   4.6183  187.385   4.7589 5.720139 6.631436 
1 1 1    6   21   14 o  156.207   3.7956  237.275   11.024  225.028   13.177  265.835   20.122  149.806   4.3980  162.608   6.1874 -12.80183 7.591196 
1 1 1    6   21   15 o  163.134   3.0811  267.171   10.041  278.973   14.109  255.057   14.294  166.802   4.2292  159.466   4.4819 7.336227 6.162231 
1 1 1    6   21   16 o  123.374   2.6781  152.121   6.4649  150.489   8.3006  154.638   10.307  122.563   3.3863  124.185   4.1500 -1.622002 5.356214 
1 1 1    6   21   17 o  156.764   2.8013  243.572   8.6263  232.310   11.084  260.871   13.737  152.252   3.6401  161.275   4.2590 -9.023331 5.602583 
1 1 1    6   21   18 o  200.766   3.0576  398.926   12.051  377.637   15.447  432.040   19.265  194.063   3.9798  207.469   4.6429 -13.40608 6.115170 
1 1 1    6   21   19 o  108.006   2.7082  116.211   5.7199  113.502   7.3156  120.473   9.1750  106.424   3.4370  109.588   4.1861 -3.163300 5.416323 
1 1 1    6   21   20 o   96.859   3.0406   94.142   5.8895   96.042   8.3690   92.278   8.2897   97.828   4.2774   95.889   4.3226 1.939430 6.081165 
1 1 1    6   21   21 f  156.555   4.2681  247.181   13.311  277.084   19.102  218.957   18.558  165.818   5.7600  147.292   6.2999 18.52637 8.536168 
1 1 1    6   21   22 o   70.017   4.1069   49.450   5.7497   49.216   8.0383   49.695   8.2276   69.853   5.7537   70.181   5.8617 -0.3277130 8.213718 
1 1 1    6   21   23 o   88.767   3.2152   80.823   5.0584   82.750   5.9531   75.816   9.5941   90.831   3.2770   86.703   5.5328 4.128586 6.430427 
1 1 1    6   21   24 o   56.443   3.0886   32.040   3.1761   32.014   3.7800   32.101   5.8577   56.478   3.3465   56.409   5.1922 0.6886292E-01 6.177195 
1 1 1    6   21   25 f  146.408   3.3687  214.501   8.7039  212.563   10.133  219.953   16.997  145.454   3.4834  147.362   5.7670 -1.908035 6.737382 
1 1 1    6   21   26 o   66.111   3.1510   43.417   3.8349   42.402   4.5751   45.815   7.0318   64.939   3.5226   67.282   5.2256 -2.343063 6.302071 
1 1 1    6   21   27 o  225.407   4.0478  519.089   15.869  521.429   18.403  512.308   31.334  227.363   4.0471  223.450   7.0114 3.913376 8.095576 
1 1 1    6   21   28 o   78.930   2.9861   60.802   4.3190   57.799   5.1066   68.349   8.0950   75.773   3.3697   82.088   4.9307 -6.314972 5.972123 
1 1 1    6   21   29 o   89.360   3.1521   78.202   5.3203   73.087   6.4397   89.200   9.4427   85.079   3.7846   93.642   5.0419 -8.562935 6.304298 
1 1 1    6   21   30 o   43.490   4.4949   19.523   3.8547   19.115   5.9304   19.822   5.0724   42.985   6.8981   43.995   5.7648 -1.009460 8.989807 
1 1 1    6   21   31 o   14.177   4.3430  -1.3562   2.4065   1.6158   3.5285  -3.9408   3.2905   17.049   6.8269   11.305   5.3704 5.743818 8.686047 
1 1 1    6   21   32 f   38.165   4.5817   15.116   3.4047   13.131   4.5518   17.637   5.1298   35.022   6.7389   41.308   6.2092 -6.285904 9.163409 
1 1 1    6   21   33 o   50.698   3.9225   26.615   3.9505   29.107   5.4785   23.915   5.7021   53.288   5.1404   48.109   5.9262 5.179127 7.845004 
1 1 1    6   21   34 o   51.951   3.7827   28.030   3.8989   29.592   5.2939   26.179   5.7637   53.665   4.9324   50.238   5.7364 3.426884 7.565390 
1 1 1    6   21   35 o   36.582   4.5084   14.246   3.2281   13.388   4.5187   15.141   4.6132   35.122   6.6740   38.042   6.0632 -2.920532 9.016888 
1 1 1    6   21   36 o   50.259   5.5436   26.360   5.5724   26.360   5.5724  ?   ?    50.259   5.5436  ?   ?       ?      ? 
1 1 1    6   21   37 o   77.835   4.7253   62.767   7.3560   62.767   7.3560  ?   ?    77.835   4.7253  ?   ?       ?      ? 
1 1 1    6   21   38 o   71.509   4.8143   53.191   6.8853   53.191   6.8853  ?   ?    71.509   4.8143  ?   ?       ?      ? 
1 1 1    6   21   39 o   90.430   3.6715   87.292   6.4323   90.612   8.2545   82.159   10.264   93.304   4.4235   87.556   5.8612 5.747673 7.343041 
1 1 1    6   21   40 o   36.557   4.7213   14.650   3.3118   21.039   5.0223   9.7342   4.4054   44.272   5.6721   28.843   7.5492 15.42835 9.442670 
1 1 1    6   21   41 o   36.378   10.896   18.041   8.5444   18.041   8.5444  ?   ?    36.378   10.896  ?   ?       ?      ? 
1 1 1    6   21   42 o   34.925   10.933   16.918   8.4764   16.918   8.4764  ?   ?    34.925   10.933  ?   ?       ?      ? 
1 1 1    6   21   43 o   28.812   9.9518   11.228   6.9797   11.228   6.9797  ?   ?    28.812   9.9518  ?   ?       ?      ? 
1 1 1    6   21   44 o   24.158   8.1613   7.3043   4.6864   7.3043   4.6864  ?   ?    24.158   8.1613  ?   ?       ?      ? 
1 1 1    6   21   45 o   39.206   7.9374   19.188   6.0065   19.188   6.0065  ?   ?    39.206   7.9374  ?   ?       ?      ? 
1 1 1    6   21   46 o   51.904   7.5406   33.585   7.8278   33.585   7.8278  ?   ?    51.904   7.5406  ?   ?       ?      ? 
1 1 1    6   21   47 o   34.924   7.7659   15.760   5.2822   15.760   5.2822  ?   ?    34.924   7.7659  ?   ?       ?      ? 
1 1 1    6   21   48 o   29.329   8.2672   12.285   5.0573   12.285   5.0573  ?   ?    29.329   8.2672  ?   ?       ?      ? 
1 1 1    6   21   49 o   27.452   7.9843   10.698   4.6456   10.698   4.6456  ?   ?    27.452   7.9843  ?   ?       ?      ? 
1 1 1    6   22    0 o  104.718   2.4388  110.099   7.2062  110.099   7.2062  110.099   7.2062  104.718   3.4490  104.718   3.4490 -0.000000 0.000000 
1 1 1    6   22    1 o  177.962   3.0168  317.892   10.515  319.649   13.583  315.263   16.613  178.620   3.8022  177.304   4.6848 1.315628 6.033544 
1 1 1    6   22    2 o   62.897   2.9034   38.547   3.5853   34.232   4.5687   45.463   5.7844   58.450   3.9082   67.345   4.2946 -8.895077 5.806700 
1 1 1    6   22    3 o   88.225   2.7542   77.489   4.7263   75.888   5.9910   80.128   7.6909   87.046   3.4413   89.405   4.3012 -2.358917 5.508451 
1 1 1    6   22    4 o  149.013   2.8266  221.725   8.2549  218.598   10.625  226.488   13.112  147.723   3.5962  150.303   4.3619 -2.581039 5.653179 
1 1 1    6   22    5 o  211.481   2.8687  448.235   12.130  435.039   17.088  461.642   17.223  208.338   4.1009  214.624   4.0124 -6.285736 5.737351 
1 1 1    6   22    6 o  205.801   2.8458  424.606   11.706  405.333   16.514  444.069   16.595  201.096   4.1059  210.505   3.9417 -9.408707 5.691689 
1 1 1    6   22    7 o   74.513   2.5843   55.658   3.8485   53.518   5.4614   57.769   5.4240   73.086   3.7363   75.940   3.5712 -2.853813 5.168509 
1 1 1    6   22    8 o   80.471   2.5244   64.960   4.0569   61.751   5.7868   68.062   5.6892   78.509   3.6854   82.432   3.4508 -3.923485 5.048820 
1 1 1    6   22    9 o   70.386   2.5754   49.630   3.6219   49.608   5.0120   49.653   5.2399   70.373   3.5610   70.399   3.7216 -0.2615356E-01 5.150850 
1 1 1    6   22   10 o  345.922   3.9122  1201.59   27.066  1205.45   38.246  1197.72   38.309  346.482   5.5192  345.362   5.5462 1.119720 7.824424 
1 1 1    6   22   11 o   49.341   3.2202   24.499   3.1205   24.881   4.0642   23.951   4.8705   49.824   4.0786   48.857   4.9844 0.9668083 6.440402 
1 1 1    6   22   12 o  209.220   3.1921  438.594   13.090  437.009   16.894  440.975   20.707  208.807   4.0453  209.634   4.9390 -0.8269501 6.384215 
1 1 1    6   22   13 o  214.113   4.0021  447.228   14.739  434.955   16.856  487.087   30.377  208.303   4.0460  219.923   6.9063 -11.62004 8.004233 
1 1 1    6   22   14 o  216.487   4.3794  464.838   17.770  452.920   21.512  490.435   31.527  212.394   5.0642  220.579   7.1463 -8.185120 8.758784 
1 1 1    6   22   15 o  185.451   3.0330  344.719   11.019  343.826   14.210  346.066   17.451  185.205   3.8364  185.697   4.6987 -0.4918365 6.065935 
1 1 1    6   22   16 o  275.784   3.6600  757.726   19.827  732.119   25.536  796.604   31.464  270.067   4.7276  281.500   5.5886 -11.43237 7.320044 
1 1 1    6   22   17 o   90.685   2.7383   82.247   4.8395   81.533   6.1722   83.386   7.7973   90.202   3.4213   91.168   4.2763 -0.9662552 5.476510 
1 1 1    6   22   18 o  135.481   2.7723  184.857   7.2928  187.449   9.2978  180.714   11.757  136.767   3.3991  134.194   4.3804 2.573227 5.544565 
1 1 1    6   22   19 o  326.910   4.1513  1078.45   26.538  1086.91   34.202  1065.64   42.070  328.772   5.2014  325.048   6.4714 3.724731 8.302617 
1 1 1    6   22   20 o   89.246   2.7981   78.383   4.8453   73.870   6.0738   86.282   8.0353   85.816   3.5388   92.675   4.3352 -6.858673 5.596186 
1 1 1    6   22   21 o  119.734   3.3416  145.333   6.9898  146.551   8.1272  141.873   13.700  120.878   3.3617  118.589   5.7762 2.288872 6.683260 
1 1 1    6   22   22 o  100.672   4.1125  102.794   8.2415   94.328   11.883  110.640   11.440   96.603   6.1504  104.741   5.4611 -8.138176 8.225070 
1 1 1    6   22   23 o  117.987   3.5098  139.917   8.0070  138.627   10.086  142.116   13.167  117.375   4.2967  118.598   5.5510 -1.222511 7.019624 
1 1 1    6   22   24 o  118.220   3.5606  141.861   8.1020  143.862   10.203  138.446   13.329  119.517   4.2685  116.923   5.7001 2.594635 7.121173 
1 1 1    6   22   25 o   50.300   3.7407   25.817   3.7328   28.300   5.1471   23.063   5.4215   52.919   4.8632   47.681   5.6851 5.237774 7.481370 
1 1 1    6   22   26 o   88.953   3.2214   78.699   5.4440   75.973   6.6699   84.137   9.4226   86.823   3.8411   91.082   5.1726 -4.258644 6.442793 
1 1 1    6   22   27 o   89.011   3.6248   80.008   6.4335   72.491   8.7565   88.825   9.4838   84.478   5.1827   93.544   5.0692 -9.066246 7.249621 
1 1 1    6   22   28 o   54.306   3.2099   27.927   3.3662   22.254   4.1605   38.678   5.7275   46.865   4.4388   61.748   4.6378 -14.88241 6.419704 
1 1 1    6   22   29 o   26.184   4.4044   5.2037   2.9618   14.870   4.5723  -1.7843   3.8877   38.067   6.0057   14.301   6.4440 23.76620 8.808723 
1 1 1    6   22   30 o   36.499   4.0262   14.060   2.4915   14.273   2.9090   13.473   4.8270   37.555   3.8730   35.443   7.0599 2.111351 8.052449 
1 1 1    6   22   31 o   26.316   5.2368   7.6079   2.8934   6.0091   4.5700   8.6776   3.7379   24.263   8.0594   28.370   6.6889 -4.107601 10.47353 
1 1 1    6   22   32 o   89.467   4.5255   81.571   8.0976   81.571   8.0976  ?   ?    89.467   4.5255  ?   ?       ?      ? 
1 1 1    6   22   33 o   25.855   5.3376   7.1922   2.9951   5.2757   4.2009   9.1735   4.2713   22.805   7.7271   28.905   7.3657 -6.099964 10.67524 
1 1 1    6   22   34 o   46.752   4.2399   22.789   3.9608   21.575   5.4803   24.117   5.7308   45.438   6.0305   48.065   5.9616 -2.626343 8.479805 
1 1 1    6   22   35 o   49.266   5.2343   25.207   5.1575   25.207   5.1575  ?   ?    49.266   5.2343  ?   ?       ?      ? 
1 1 1    6   22   36 o   18.961   7.5447   2.5044   4.2799   2.5044   4.2799  ?   ?    18.961   7.5447  ?   ?       ?      ? 
1 1 1    6   22   37 o   31.226   7.6720   11.105   4.7633   11.105   4.7633  ?   ?    31.226   7.6720  ?   ?       ?      ? 
1 1 1    6   22   38 o   30.466   4.9887   10.648   3.1765   15.077   4.4365   5.9880   4.5502   37.541   5.9088   23.391   8.0395 14.15005 9.977309 
1 1 1    6   22   39 o   37.375   4.9600   15.841   3.5992   19.110   5.1058   12.611   5.0743   42.002   6.0781   32.749   7.8399 9.253059 9.920012 
1 1 1    6   22   40 o   54.600   8.7363   35.248   9.5401   35.248   9.5401  ?   ?    54.600   8.7363  ?   ?       ?      ? 
1 1 1    6   22   41 o   20.982   6.0472   3.7293   3.5814   3.2440   7.5141   3.8719   4.0739   22.157   9.4915   19.808   7.4958 2.348492 12.09449 
1 1 1    6   22   42 o   25.643   10.245   7.7806   7.9200   7.7806   7.9200  ?   ?    25.643   10.245  ?   ?       ?      ? 
1 1 1    6   22   43 o   31.573   7.9839   12.474   5.0473   12.474   5.0473  ?   ?    31.573   7.9839  ?   ?       ?      ? 
1 1 1    6   22   44 o   67.842   6.9936   53.941   9.4891   53.941   9.4891  ?   ?    67.842   6.9936  ?   ?       ?      ? 
1 1 1    6   22   45 o   23.312   9.0071   6.9970   5.9745   6.9970   5.9745  ?   ?    23.312   9.0071  ?   ?       ?      ? 
1 1 1    6   22   46 o   47.976   5.7544   26.491   5.5215   26.491   5.5215  ?   ?    47.976   5.7544  ?   ?       ?      ? 
1 1 1    6   22   47 o   12.772   5.9446  -1.6927   3.6855  -1.6927   3.6855  ?   ?    12.772   5.9446  ?   ?       ?      ? 
1 1 1    6   22   48 o   12.319   5.7858  -2.2457   3.6700  -2.2457   3.6700  ?   ?    12.319   5.7858  ?   ?       ?      ? 
1 1 1    6   23    0 o  124.681   2.9869  156.178   10.507  156.178   10.507  156.178   10.507  124.681   4.2242  124.681   4.2242 -0.000000 0.000000 
1 1 1    6   23    1 o   59.291   3.4242   35.269   4.0599   36.050   5.7518   34.492   5.7312   59.947   4.7974   58.634   4.8873 1.313282 6.848412 
1 1 1    6   23    2 o   67.476   2.9628   46.782   3.8698   51.233   5.0363   40.365   6.0466   71.517   3.5210   63.435   4.7660 8.081345 5.925547 
1 1 1    6   23    3 o  185.824   2.7113  346.076   10.074  352.656   14.197  339.403   14.297  187.608   3.7836  184.039   3.8843 3.568802 5.422513 
1 1 1    6   23    4 o  175.711   2.6761  309.351   9.4041  312.730   13.310  305.983   13.289  176.671   3.7667  174.752   3.8023 1.919205 5.352219 
1 1 1    6   23    5 f  359.296   3.9883  1296.51   28.660  1299.08   40.506  1293.94   40.555  359.655   5.6312  358.937   5.6494 0.7175903 7.976615 
1 1 1    6   23    6 f  153.659   2.8215  234.276   8.5136  224.918   10.943  248.624   13.550  149.837   3.6517  157.481   4.3022 -7.643448 5.643031 
1 1 1    6   23    7 o   37.720   3.5085   14.291   2.6435   13.553   3.7543   15.016   3.7229   36.749   5.1080   38.690   4.8111 -1.941074 7.016971 
1 1 1    6   23    8 o   43.440   3.3874   19.338   2.8776   16.264   4.3178   21.796   3.8597   40.249   5.3638   46.631   4.1386 -6.382282 6.774849 
1 1 1    6   23    9 o  155.744   2.5962  243.014   8.0862  242.717   11.367  243.318   11.505  155.649   3.6516  155.839   3.6913 -0.1895142 5.192328 
1 1 1    6   23   10 o  100.319   2.4660  100.819   4.9475  101.296   6.9760  100.337   7.0179  100.559   3.4686  100.079   3.5062 0.4792252 4.931988 
1 1 1    6   23   11 o  276.026   3.3311  764.738   18.380  792.852   25.983  736.583   26.003  281.123   4.6214  270.929   4.7988 10.19345 6.662244 
1 1 1    6   23   12 o   23.312   4.7593   5.6236   2.4250   3.6336   3.6104   7.2592   3.2732   20.290   7.1429   26.335   6.2916 -6.045263 9.518694 
1 1 1    6   23   13 o  154.284   3.1792  238.619   9.8003  234.686   13.518  242.977   14.229  152.953   4.4189  155.614   4.5719 -2.660980 6.358364 
1 1 1    6   23   14 o  208.667   3.5153  437.350   14.659  415.585   20.661  459.414   20.801  203.419   5.0783  213.915   4.8621 -10.49625 7.030575 
1 1 1    6   23   15 o  132.704   2.7912  176.652   7.2374  176.898   9.2961  176.273   11.532  132.860   3.4984  132.548   4.3502 0.3122406 5.582379 
1 1 1    6   23   16 o  205.357   3.1336  416.738   12.656  390.001   16.263  457.797   20.154  197.182   4.1240  213.533   4.7191 -16.35107 6.267174 
1 1 1    6   23   17 o  109.051   2.7255  118.739   5.7775  117.080   7.3276  121.465   9.3931  108.084   3.3898  110.018   4.2689 -1.934196 5.451035 
1 1 1    6   23   18 o  103.006   2.7296  105.905   5.4878  103.986   7.0022  108.960   8.8355  101.838   3.4379  104.173   4.2408 -2.335114 5.459272 
1 1 1    6   23   19 o  211.451   3.2477  447.907   13.444  441.757   17.268  457.370   21.421  209.727   4.1167  213.176   5.0241 -3.449234 6.495336 
1 1 1    6   23   20 o  211.857   3.2463  450.410   13.450  446.789   17.265  456.001   21.450  210.898   4.0933  212.815   5.0396 -1.916672 6.492538 
1 1 1    6   23   21 o  118.058   3.4291  146.014   6.9987  152.228   8.1715  128.908   13.558  123.180   3.3169  112.936   6.0027 10.24395 6.858150 
1 1 1    6   23   22 o   64.988   3.4857   42.720   4.2255   42.943   5.1322   42.251   7.4451   65.354   3.9265   64.623   5.7604 0.7301254 6.971326 
1 1 1    6   23   23 o  113.471   3.2505  131.716   6.4482  133.792   7.5163  125.927   12.550  115.425   3.2559  111.516   5.6269 3.908966 6.500993 
1 1 1    6   23   24 o   65.166   3.3709   43.315   4.1927   44.332   5.2384   41.500   6.9936   66.346   3.9478   63.985   5.4650 2.361217 6.741758 
1 1 1    6   23   25 o   86.277   4.0660   75.848   6.9783   74.866   10.381   76.658   9.4257   85.684   6.0577   86.869   5.4252 -1.185730 8.131924 
1 1 1    6   23   26 o   58.041   4.1005   34.295   4.7186   34.824   7.1821   33.893   6.2591   58.364   6.1528   57.719   5.4220 0.6445427 8.200949 
1 1 1    6   23   27 o   27.111   5.3114   7.8670   2.9838   7.3586   4.2301   8.3703   4.2094   26.303   7.6088   27.919   7.4127 -1.616596 10.62273 
1 1 1    6   23   28 o  150.572   3.3294  222.828   8.9302  214.238   10.387  247.170   17.485  145.699   3.5646  155.445   5.6243 -9.745193 6.658760 
1 1 1    6   23   29 o   25.614   5.2195   6.7332   2.7942   8.7619   4.4323   5.3951   3.5996   28.448   7.6307   22.781   7.1234 5.667593 10.43891 
1 1 1    6   23   30 o   42.684   3.4661   17.856   2.6748   16.927   3.1322   20.358   5.1404   40.885   3.8305   44.484   5.7778 -3.598881 6.932222 
1 1 1    6   23   31 o   43.357   3.5432   19.113   2.7356   18.969   3.2055   19.501   5.2483   43.280   3.7033   43.433   6.0417 -0.1535797 7.086383 
1 1 1    6   23   32 o   85.122   3.5424   75.466   5.8978   80.855   7.7628   68.109   9.0707   89.035   4.3594   81.209   5.5848 7.826256 7.084779 
1 1 1    6   23   33 o   38.608   4.4661   15.903   3.3259   18.925   4.7568   13.012   4.6521   42.698   5.5703   34.519   6.9826 8.179295 8.932223 
1 1 1    6   23   34 o   33.206   7.6414   12.321   4.9726   12.321   4.9726  ?   ?    33.206   7.6414  ?   ?       ?      ? 
1 1 1    6   23   35 o   28.411   7.5869   9.0550   4.3937   9.0550   4.3937  ?   ?    28.411   7.5869  ?   ?       ?      ? 
1 1 1    6   23   36 o   32.558   7.8362   12.110   5.0486   12.110   5.0486  ?   ?    32.558   7.8362  ?   ?       ?      ? 
1 1 1    6   23   37 o   41.877   4.8382   19.574   3.8414   25.019   5.4665   14.262   5.3993   48.575   5.6269   35.180   7.8722 13.39544 9.676408 
1 1 1    6   23   38 o   64.139   3.8936   44.330   4.9257   47.970   6.6501   39.905   7.3317   67.486   4.9270   60.791   6.0302 6.694904 7.787134 
1 1 1    6   23   39 o   33.075   6.2686   13.388   4.0730   13.057   7.2139   13.542   4.9348   31.976   10.100   34.174   7.4277 -2.197931 12.53728 
1 1 1    6   23   40 o   64.183   5.1002   46.482   6.2232   48.270   10.567   45.532   7.7001   63.887   8.2701   64.478   5.9711 -0.5907974 10.20042 
1 1 1    6   23   41 o   37.495   6.3272   16.327   4.1751   20.935   8.4836   14.854   4.7962   39.208   10.575   35.782   6.9499 3.425831 12.65446 
1 1 1    6   23   42 o   28.459   6.1630   10.516   3.8010   9.8573   6.3409   10.886   4.7488   27.301   9.4801   29.617   7.8778 -2.316572 12.32601 
1 1 1    6   23   43 o   18.265   8.1276   0.7001   6.0090   0.7001   6.0090  ?   ?    18.265   8.1276  ?   ?       ?      ? 
1 1 1    6   23   44 o   19.014   7.8832   3.0791   4.9110   3.0791   4.9110  ?   ?    19.014   7.8832  ?   ?       ?      ? 
1 1 1    6   23   45 o   22.568   8.2876   6.7217   4.9057   6.7217   4.9057  ?   ?    22.568   8.2876  ?   ?       ?      ? 
1 1 1    6   23   46 o   25.954   8.0376   9.1008   4.5977   9.1008   4.5977  ?   ?    25.954   8.0376  ?   ?       ?      ? 
1 1 1    6   23   47 o   17.077   5.8216   0.0220   3.1701  -0.1244   3.2878   1.9581   11.955   13.298   5.9619   20.855   10.001 -7.557072 11.64317 
1 1 1    6   23   48 o   22.525   7.7585   7.1649   4.2397   7.1649   4.2397  ?   ?    22.525   7.7585  ?   ?       ?      ? 
1 1 1    6   24    0 f  115.464   3.0681  134.053   9.9889  134.053   9.9889  134.053   9.9889  115.464   4.3389  115.464   4.3389 -0.000000 0.000000 
1 1 1    6   24    1 o  285.200   3.7963  814.435   21.235  827.468   33.608  805.775   27.397  286.989   5.8553  283.412   4.8334 3.577148 7.592505 
1 1 1    6   24    2 o  144.900   2.8605  210.319   8.1142  210.968   12.875  209.891   10.451  145.053   4.4382  144.747   3.6100 0.3053894 5.720968 
1 1 1    6   24    3 o   26.504   5.3471   6.8850   3.1270   10.521   4.5949   3.7482   4.2678   31.691   7.3803   21.316   7.7395 10.37506 10.69429 
1 1 1    6   24    4 o  155.003   2.6016  240.706   8.0563  225.977   11.305  255.903   11.484  150.178   3.7639  159.827   3.5925 -9.648941 5.203175 
1 1 1    6   24    5 o  239.029   3.0687  572.853   14.670  570.628   20.723  575.089   20.771  238.564   4.3433  239.495   4.3364 -0.9315491 6.137492 
1 1 1    6   24    6 o  168.400   2.6667  284.159   8.9814  282.721   12.682  285.607   12.721  167.972   3.7751  168.828   3.7675 -0.8557587 5.333394 
1 1 1    6   24    7 o  245.023   3.1219  602.084   15.298  607.565   21.659  596.626   21.612  246.139   4.3997  243.908   4.4303 2.230820 6.243806 
1 1 1    6   24    8 o  141.850   2.5429  201.618   7.2139  202.736   10.164  200.482   10.240  142.248   3.5727  141.451   3.6197 0.7964935 5.085877 
1 1 1    6   24    9 o  126.597   2.4975  160.583   6.3231  160.438   8.9926  160.725   8.8927  126.539   3.5533  126.656   3.5106 -0.1160965 4.994992 
1 1 1    6   24   10 o   49.709   3.1864   24.854   3.1511   27.968   4.4787   21.802   4.4344   52.808   4.2406   46.609   4.7570 6.199772 6.372712 
1 1 1    6   24   11 o  325.914   3.7391  1067.06   24.373  1065.22   34.413  1068.92   34.524  325.633   5.2839  326.195   5.2919 -0.5614624 7.478262 
1 1 1    6   24   12 o  305.098   3.9798  932.596   23.774  920.145   30.551  951.712   37.856  302.685   5.0466  307.511   6.1552 -4.825684 7.959560 
1 1 1    6   24   13 o  113.273   3.5912  128.683   7.0562  129.312   14.086  128.472   8.1529  113.330   6.2146  113.216   3.6006 0.1141281 7.182302 
1 1 1    6   24   14 o  106.781   2.4847  115.004   5.2705  127.424   7.3478  101.842   7.5642  112.774   3.2578  100.789   3.7525 11.98534 4.969323 
1 1 1    6   24   15 f  199.819   2.8076  400.441   11.211  378.892   15.738  422.638   15.973  194.350   4.0490  205.288   3.8904 -10.93752 5.615108 
1 1 1    6   24   16 o  221.976   2.9452  494.588   13.072  480.656   18.433  508.684   18.541  218.822   4.2119  225.130   4.1179 -6.308441 5.890426 
1 1 1    6   24   17 o   53.572   2.8992   29.218   3.0613   32.234   4.1433   25.591   4.5430   56.682   3.6549   50.462   4.5014 6.219917 5.798351 
1 1 1    6   24   18 o  159.006   2.8647  252.537   8.9084  247.484   11.404  260.448   14.268  157.044   3.6309  160.968   4.4320 -3.924271 5.729424 
1 1 1    6   24   19 o   84.857   2.8291   73.608   4.5985   77.162   5.8099   67.647   7.5241   87.708   3.3121   82.007   4.5875 5.700569 5.658157 
1 1 1    6   24   20 o  107.281   2.7136  115.948   5.6617  117.024   7.2287  114.242   9.1062  107.986   3.3470  106.576   4.2722 1.409721 5.427153 
1 1 1    6   24   21 o  178.895   4.6104  325.449   16.477  314.030   23.571  336.361   23.042  175.742   6.7061  182.048   6.3286 -6.305481 9.220786 
1 1 1    6   24   22 o   58.337   3.7027   35.963   3.9996   39.145   4.9486   29.968   6.7919   62.365   3.9674   54.309   6.2530 8.055920 7.405443 
1 1 1    6   24   23 o   18.640   4.4846   3.2692   1.8602   3.4128   2.1706   2.8723   3.6096   18.258   5.4966   19.022   7.0876 -0.7633610 8.969202 
1 1 1    6   24   24 o   54.085   3.6400   31.033   3.6359   33.762   4.4898   25.832   6.1975   57.866   3.8795   50.303   6.1601 7.562740 7.279901 
1 1 1    6   24   25 o  146.722   3.4750  218.913   8.9873  219.533   10.491  217.205   17.420  147.611   3.5537  145.833   5.9728 1.777863 6.949995 
1 1 1    6   24   26 o   83.695   3.0627   68.125   4.7154   64.090   5.5814   78.188   8.8135   79.722   3.5005   87.669   5.0266 -7.946396 6.125396 
1 1 1    6   24   27 o   60.105   3.3656   38.105   3.5386   39.763   4.1607   33.770   6.7273   62.809   3.3122   57.402   5.8598 5.406391 6.731120 
1 1 1    6   24   28 o  109.933   3.5384  123.586   7.5738  124.707   9.6952  121.830   12.132  110.829   4.3739  109.037   5.5633 1.792023 7.076816 
1 1 1    6   24   29 o   98.723   3.5437  100.217   6.7763  102.310   8.6318   96.855   10.939  100.351   4.3008   97.095   5.6333 3.256371 7.087389 
1 1 1    6   24   30 o   86.299   3.5267   76.868   5.9354   79.585   7.6772   72.830   9.3578   88.447   4.3400   84.151   5.5601 4.295868 7.053391 
1 1 1    6   24   31 o   40.084   3.6193   16.284   2.8098   15.655   3.5274   17.377   4.6477   39.157   4.5041   41.010   5.6665 -1.852615 7.238534 
1 1 1    6   24   32 o   13.943   4.9946   1.7247   1.7721   1.7247   1.7721  ?   ?    13.943   4.9946  ?   ?       ?      ? 
1 1 1    6   24   33 o   64.470   4.7456   42.828   6.1189   42.828   6.1189  ?   ?    64.470   4.7456  ?   ?       ?      ? 
1 1 1    6   24   34 o   64.434   4.7882   42.877   6.1704   42.877   6.1704  ?   ?    64.434   4.7882  ?   ?       ?      ? 
1 1 1    6   24   35 o  105.127   4.5107  114.312   9.4839  114.312   9.4839  ?   ?   105.127   4.5107  ?   ?       ?      ? 
1 1 1    6   24   36 o   32.198   5.3887   11.853   3.4172   11.884   4.9526   11.825   4.7209   32.164   7.7741   32.232   7.4643 -0.6853867E-01 10.77737 
1 1 1    6   24   37 o   31.563   4.8471   11.574   3.4692   2.3525   4.9496   20.478   4.8639   19.295   7.9493   43.831   5.5484 -24.53639 9.694152 
1 1 1    6   24   38 o   17.523   5.4813   0.5822   3.2330  -2.5957   7.5021   1.3070   3.5827   18.840   8.6558   16.207   6.7272 2.632679 10.96262 
1 1 1    6   24   39 o   52.671   9.4463   34.625   9.5902   34.625   9.5902  ?   ?    52.671   9.4463  ?   ?       ?      ? 
1 1 1    6   24   40 o   38.922   7.0981   0.0000   0.0000  ?   ?    17.551   5.3206  ?   ?    38.922   7.0981      ?      ? 
1 1 1    6   24   41 o   36.356   5.8368   16.168   4.0542   17.589   6.6033   15.308   5.1362   36.961   9.0035   35.751   7.4304 1.210117 11.67368 
1 1 1    6   24   42 o   37.672   4.9327   16.837   3.6107   15.491   5.2957   18.006   4.9358   35.462   7.6834   39.883   6.1879 -4.420925 9.865323 
1 1 1    6   24   43 o   22.168   6.1043   5.7099   4.1443   7.9451   4.7209  -1.7999   8.6534   24.963   8.1913   19.374   9.0527 5.589384 12.20856 
1 1 1    6   24   44 o   35.240   7.1804   15.395   4.8852   15.395   4.8852  ?   ?    35.240   7.1804  ?   ?       ?      ? 
1 1 1    6   24   45 o   25.765   6.8125   9.0842   3.9098   9.0413   4.1199   9.4730   12.404   26.425   7.4660   25.105   11.397 1.319399 13.62501 
1 1 1    6   24   46 o   21.091   6.6707   4.3136   4.2411   3.4511   4.5328   10.376   12.017   18.199   7.5612   23.982   10.992 -5.783478 13.34137 
1 1 1    6   24   47 o   24.190   7.2775   8.7855   5.0868   8.0055   5.4546   13.991   14.091   23.258   8.7035   25.122   11.666 -1.863472 14.55507 
1 1 1    6   25    0 o  337.783   3.8442  1144.40   36.706  1144.40   36.706  1144.40   36.706  337.783   5.4365  337.783   5.4365 -0.000000 0.000000 
1 1 1    6   25    1 o  180.769   2.7215  327.694   9.8235  351.255   13.960  304.582   13.826  187.222   3.7281  174.316   3.9658 12.90598 5.443054 
1 1 1    6   25    2 o   56.269   3.0026   31.679   3.3719   32.761   4.9637   30.751   4.5948   57.156   4.3422   55.381   4.1483 1.774345 6.005286 
1 1 1    6   25    3 o  202.301   3.4513  410.756   13.958  426.769   19.832  395.038   19.649  206.218   4.8085  198.383   4.9523 7.835556 6.902673 
1 1 1    6   25    4 o   52.902   3.6482   28.086   3.8568   29.700   5.5198   26.547   5.3910   54.389   5.0744   51.414   5.2428 2.975094 7.296329 
1 1 1    6   25    5 o  271.129   3.7128  740.459   19.701  727.601   31.118  749.061   25.452  269.034   5.7833  273.224   4.6577 -4.189880 7.425695 
1 1 1    6   25    6 o   96.298   2.5850   93.066   4.9703   95.938   6.9018   89.971   7.1637   97.851   3.5267   94.745   3.7805 3.105942 5.170069 
1 1 1    6   25    7 o   64.567   2.9203   41.683   3.7654   44.115   5.5129   39.556   5.1552   66.327   4.1558   62.808   4.1040 3.518826 5.840670 
1 1 1    6   25    8 f  127.547   2.5344  163.044   6.4643  161.663   9.1873  164.398   9.0971  127.010   3.6168  128.085   3.5512 -1.074753 5.068719 
1 1 1    6   25    9 o  205.562   2.8701  423.739   11.800  422.214   16.689  425.263   16.685  205.191   4.0668  205.934   4.0511 -0.7419586 5.740239 
1 1 1    6   25   10 o  265.496   3.2755  707.543   17.392  714.000   24.573  701.061   24.618  266.715   4.6067  264.277   4.6577 2.438629 6.550990 
1 1 1    6   25   11 o   76.350   3.0466   57.406   4.5316   54.011   5.7173   63.142   7.4320   73.393   3.8950   79.307   4.6856 -5.913803 6.093108 
1 1 1    6   25   12 o   99.647   3.1924  100.146   6.3103  103.988   8.5001   95.430   9.4188  101.813   4.1744   97.481   4.8311 4.331673 6.384736 
1 1 1    6   25   13 o   69.169   2.9355   46.662   3.9984   56.137   6.3710   40.505   5.1358   74.794   4.2590   63.544   4.0411 11.25005 5.871070 
1 1 1    6   25   14 o   73.433   2.7377   54.105   4.0201   55.146   5.6831   53.062   5.6876   74.143   3.8325   72.723   3.9104 1.419380 5.475379 
1 1 1    6   25   15 o  213.878   2.8866  459.363   12.346  463.356   17.359  455.276   17.562  214.827   4.0401  212.928   4.1240 1.899185 5.773179 
1 1 1    6   25   16 o   86.960   3.1682   74.465   4.9646   72.521   5.8290   79.602   9.4745   85.029   3.4276   88.891   5.3292 -3.862656 6.336373 
1 1 1    6   25   17 o   62.941   2.9692   39.692   3.6469   39.292   4.6607   40.324   5.8569   62.565   3.7247   63.316   4.6251 -0.7514381 5.938445 
1 1 1    6   25   18 o  135.312   3.0367  184.413   8.2023  190.868   11.389  177.457   11.823  137.804   4.1324  132.820   4.4507 4.983459 6.073302 
1 1 1    6   25   19 o   89.474   2.6474   80.673   4.7039   78.416   7.0308   82.501   6.3290   88.310   3.9808   90.638   3.4913 -2.328201 5.294899 
1 1 1    6   25   20 o  165.873   2.9028  277.828   9.4886  271.645   14.643  282.303   12.458  164.180   4.4595  167.567   3.7173 -3.387146 5.805669 
1 1 1    6   25   21 o   67.388   2.9457   45.761   3.9555   45.861   5.3722   45.644   5.8455   67.489   3.9800   67.286   4.3438 0.2033310 5.891419 
1 1 1    6   25   22 o   30.601   4.2957   11.092   2.4127   13.880   2.9952   5.9394   4.0717   37.103   4.0363   24.099   7.5842 13.00411 8.591386 
1 1 1    6   25   23 o   61.267   2.9901   38.133   3.6410   42.102   5.0810   33.944   5.2200   64.604   3.9324   57.930   4.5054 6.674061 5.980231 
1 1 1    6   25   24 o  148.186   3.5959  226.720   9.2817  230.738   10.809  215.441   18.110  151.311   3.5719  145.060   6.2421 6.251099 7.191846 
1 1 1    6   25   25 o   74.447   3.3030   56.085   4.3502   55.869   5.0802   56.680   8.4228   74.442   3.4122   74.453   5.6565 -0.1109314E-01 6.605975 
1 1 1    6   25   26 o   63.149   3.2810   40.711   3.7662   41.017   4.4871   39.983   6.9278   63.758   3.5189   62.539   5.5388 1.219311 6.562063 
1 1 1    6   25   27 o   86.661   3.4827   75.902   5.9421   72.905   7.6868   80.353   9.3669   84.680   4.5388   88.642   5.2836 -3.962151 6.965364 
1 1 1    6   25   28 o   55.432   3.3949   31.597   3.3581   31.928   3.9575   30.747   6.3467   56.204   3.5206   54.659   5.8057 1.545033 6.789797 
1 1 1    6   25   29 o   69.093   3.0512   47.805   3.8876   46.642   4.6453   50.525   7.1024   67.929   3.4193   70.257   5.0546 -2.328163 6.102454 
1 1 1    6   25   30 o   74.322   3.5801   56.992   5.2701   59.123   7.0679   54.322   7.9091   76.046   4.6471   72.597   5.4472 3.449203 7.160137 
1 1 1    6   25   31 o   87.236   4.4047   77.900   7.6849   77.900   7.6849  ?   ?    87.236   4.4047  ?   ?       ?      ? 
1 1 1    6   25   32 o   75.082   4.7232   58.055   7.0926   58.055   7.0926  ?   ?    75.082   4.7232  ?   ?       ?      ? 
1 1 1    6   25   33 o   28.574   4.4612   8.3957   2.5495   8.3957   2.5495  ?   ?    28.574   4.4612  ?   ?       ?      ? 
1 1 1    6   25   34 o   72.183   3.6409   54.980   5.1906   59.718   7.0347   49.318   7.6901   75.925   4.6327   68.441   5.6181 7.483856 7.281794 
1 1 1    6   25   35 o   24.355   5.2313   6.6753   2.8180   5.2638   4.1908   7.8403   3.8072   22.334   7.7116   26.376   7.0709 -4.042147 10.46264 
1 1 1    6   25   36 o   22.462   5.1048   5.6330   2.6750   3.8917   4.0293   7.0055   3.5771   20.105   7.4889   24.819   6.9390 -4.713526 10.20953 
1 1 1    6   25   37 o   71.864   4.6032   55.044   6.3494   62.526   10.829   51.125   7.8380   74.722   7.2461   69.007   5.6792 5.715714 9.206494 
1 1 1    6   25   38 o   77.661   7.9216   0.0000   0.0000  ?   ?    69.850   12.304  ?   ?    77.661   7.9216      ?      ? 
1 1 1    6   25   39 o   26.057   6.5800   0.0000   0.0000  ?   ?    7.8430   3.4319  ?   ?    26.057   6.5800      ?      ? 
1 1 1    6   25   40 o   53.375   3.6754   30.410   3.8919   33.912   5.9857   27.845   5.1226   55.880   5.3559   50.870   5.0349 5.009911 7.350895 
1 1 1    6   25   41 o   48.047   3.9606   25.487   3.7547   25.658   5.7880   25.363   4.9337   47.801   6.0542   48.293   5.1082 -0.4915352 7.921284 
1 1 1    6   25   42 o   86.095   3.3374   79.789   5.7404   83.060   8.3610   76.872   7.8953   87.699   4.7669   84.492   4.6722 3.206467 6.674787 
1 1 1    6   25   43 o   21.267   6.0233   5.1375   3.8690   5.8075   4.8219   3.9266   6.4827   21.813   8.1790   20.721   8.8443 1.091608 12.04653 
1 1 1    6   25   44 o   19.684   6.1218   3.4461   4.0606   4.6036   4.2951  -6.2918   12.458   19.794   7.6392   19.574   9.5681 0.2202530 12.24365 
1 1 1    6   25   45 o   20.197   6.6557   2.4583   4.3801   1.9521   4.6127   7.1004   13.969   17.001   7.3624   23.393   11.090 -6.392666 13.31150 
1 1 1    6   25   46 o   21.602   6.6196   5.7774   4.3483   5.7524   4.6319   5.9636   12.621   20.812   7.9583   22.392   10.580 -1.580074 13.23925 
1 1 1    6   25   47 o   22.006   7.1198   3.6225   4.8920   0.4431   5.2887   22.460   12.873   16.004   7.3171   28.008   12.216 -12.00378 14.23961 
1 1 1    6   26    0 o   46.337   3.6765   22.319   4.7136   22.319   4.7136   22.319   4.7136   46.337   5.1993   46.337   5.1993 -0.000000 0.000000 
1 1 1    6   26    1 o  134.676   2.5560  181.671   6.8824  188.225   9.8509  175.421   9.6195  137.049   3.5939  132.302   3.6354 4.746994 5.112003 
1 1 1    6   26    2 o  227.627   3.0049  519.710   13.678  531.153   19.380  508.354   19.307  230.130   4.2107  225.124   4.2881 5.005508 6.009850 
1 1 1    6   26    3 o   44.079   3.6838   19.482   3.2117   23.643   4.6827   15.785   4.4133   48.529   4.8246   39.628   5.5683 8.901138 7.367678 
1 1 1    6   26    4 o  100.036   2.8234   99.772   5.5184   97.747   7.0509  102.973   8.8655   98.761   3.5697  101.312   4.3753 -2.551323 5.646798 
1 1 1    6   26    5 o   35.195   5.4588   12.902   3.8412   9.2289   5.4429   16.548   5.4217   29.865   8.6282   40.524   6.6895 -10.65822 10.91765 
1 1 1    6   26    6 o  228.864   3.3851  525.528   15.187  527.652   24.006  524.111   19.609  229.160   5.2379  228.569   4.2895 0.5911865 6.770210 
1 1 1    6   26    7 o   73.402   3.1046   53.540   4.4497   56.428   7.1931   51.750   5.6634   74.966   4.7976   71.838   3.9418 3.127312 6.209216 
1 1 1    6   26    8 o  229.441   3.4209  531.779   15.370  544.911   19.951  512.607   24.107  233.051   4.2804  225.832   5.3373 7.218872 6.841743 
1 1 1    6   26    9 o  163.526   2.6703  268.106   8.7331  268.686   12.326  267.520   12.375  163.705   3.7648  163.347   3.7878 0.3582611 5.340553 
1 1 1    6   26   10 o  195.510   2.8191  383.409   11.019  369.378   15.522  397.664   15.645  191.896   4.0443  199.125   3.9284 -7.229294 5.638180 
1 1 1    6   26   11 o  143.317   3.6636  204.474   8.9813  202.591   10.288  210.505   18.411  142.144   3.6190  144.490   6.3712 -2.345245 7.327266 
1 1 1    6   26   12 o   68.367   3.2979   47.129   4.4862   52.619   6.3461   41.645   6.3429   72.380   4.3839   64.354   4.9281 8.025940 6.595799 
1 1 1    6   26   13 o  112.363   2.4816  126.784   5.5679  134.881   7.8689  118.664   7.8795  115.971   3.3926  108.754   3.6226 7.217041 4.963174 
1 1 1    6   26   14 o  114.404   2.5026  131.232   5.7239  126.285   7.9935  136.437   8.2000  112.190   3.5625  116.617   3.5158 -4.426933 5.005174 
1 1 1    6   26   15 o  182.874   3.3688  336.471   12.313  319.922   17.292  353.492   17.536  178.292   4.8493  187.455   4.6775 -9.162704 6.737548 
1 1 1    6   26   16 o  118.519   2.9992  141.060   7.1052  136.692   9.8462  145.806   10.263  116.610   4.2218  120.428   4.2612 -3.818634 5.998487 
1 1 1    6   26   17 o   47.225   3.2366   22.361   3.0495   24.606   4.4711   20.409   4.1699   49.435   4.5222   45.014   4.6318 4.421253 6.473288 
1 1 1    6   26   18 o   42.940   3.3601   18.453   2.8722   21.119   4.2616   16.234   3.8879   45.767   4.6558   40.113   4.8463 5.653805 6.720285 
1 1 1    6   26   19 o   94.160   2.6731   88.145   4.9536   83.710   6.3882   94.834   7.8450   91.263   3.4999   97.057   4.0414 -5.793327 5.346262 
1 1 1    6   26   20 f   44.309   3.2519   20.321   2.7836   22.153   3.6078   17.626   4.3756   46.904   3.8460   41.715   5.2447 5.189251 6.503709 
1 1 1    6   26   21 o  136.431   2.7495  187.729   7.3462  188.071   9.4799  187.215   11.623  136.699   3.4675  136.163   4.2679 0.5359039 5.498957 
1 1 1    6   26   22 o   87.882   2.6875   78.154   4.6251   79.262   5.9873   76.513   7.2832   88.736   3.3737   87.029   4.1844 1.706284 5.375003 
1 1 1    6   26   23 f  119.179   2.9800  143.849   7.0929  149.681   9.9156  137.737   10.150  121.700   4.0738  116.658   4.3505 5.042183 5.960051 
1 1 1    6   26   24 o   61.476   2.9953   38.285   3.6728   38.340   5.0153   38.221   5.3934   61.553   4.0739   61.399   4.3922 0.1544189 5.990662 
1 1 1    6   26   25 o   78.398   2.7436   61.930   4.1873   61.223   5.3291   63.070   6.7698   77.911   3.4200   78.884   4.2910 -0.9733963 5.487132 
1 1 1    6   26   26 o   60.695   2.7508   37.539   3.2615   38.477   4.2162   36.141   5.1466   61.731   3.4150   59.659   4.3134 2.072865 5.501596 
1 1 1    6   26   27 o   79.391   3.1950   64.693   5.0092   60.112   7.5447   68.304   6.6986   76.729   4.9165   82.053   4.0819 -5.324554 6.390079 
1 1 1    6   26   28 o   88.049   3.4375   76.045   5.0260   73.614   5.6599   85.109   10.930   85.363   3.3152   90.735   6.0229 -5.371910 6.875003 
1 1 1    6   26   29 o   56.916   4.1921   34.081   3.6009   34.365   3.9740   32.777   8.5118   58.267   3.4102   55.565   7.6593 2.701897 8.384174 
1 1 1    6   26   30 o   8.1637   3.7716  -1.1536   1.4485  -1.1536   1.4485  ?   ?    8.1637   3.7716  ?   ?       ?      ? 
1 1 1    6   26   31 f   10.497   4.4016   0.2216   1.5583   0.2216   1.5583  ?   ?    10.497   4.4016  ?   ?       ?      ? 
1 1 1    6   26   32 o   84.915   3.1198   73.984   5.2817   75.529   7.8178   72.688   7.1638   85.649   4.5639   84.181   4.2550 1.468086 6.239682 
1 1 1    6   26   33 o   54.321   3.6408   30.719   3.9389   31.798   5.8825   29.843   5.3033   55.097   5.3383   53.546   4.9521 1.550861 7.281568 
1 1 1    6   26   34 o   84.285   2.6828   71.148   4.4024   65.926   5.5383   80.111   7.2559   80.363   3.4458   88.206   4.1130 -7.843376 5.365697 
1 1 1    6   26   35 o   20.548   5.9443   3.1506   3.2080   2.0121   7.8452   3.3792   3.5153   22.193   9.6062   18.904   7.0042 3.288647 11.88859 
1 1 1    6   26   36 o   44.339   5.5837   20.280   4.1101   27.813   8.8368   18.200   4.6428   47.479   9.6417   41.198   5.6347 6.280823 11.16743 
1 1 1    6   26   37 o   10.660   5.1087   0.0000   0.0000  ?   ?   -3.8549   3.1077  ?   ?    10.660   5.1087      ?      ? 
1 1 1    6   26   38 o   24.873   10.292   0.0000   0.0000  ?   ?    6.1531   8.3456  ?   ?    24.873   10.292      ?      ? 
1 1 1    6   26   39 o   56.900   4.8548   32.708   4.6599   45.430   10.232   29.379   5.2342   61.474   8.3224   52.326   5.0015 9.148262 9.709601 
1 1 1    6   26   40 o   33.616   4.8528   12.524   3.1924   19.068   5.1097   8.3344   4.0887   41.144   6.2095   26.087   7.4593 15.05711 9.705587 
1 1 1    6   26   41 o   32.641   5.2765   12.895   3.3324   14.356   5.1994   11.877   4.3413   33.937   7.8165   31.344   7.0902 2.593092 10.55308 
1 1 1    6   26   42 o   15.595   5.1325  -0.6378   3.0404  -4.1840   7.7870  -0.0000   3.3025   17.338   8.2482   13.852   6.1103 3.485767 10.26496 
1 1 1    6   26   43 o   49.207   4.3479   28.379   4.2734   28.373   5.9077   28.387   6.1892   49.397   5.9799   49.018   6.3132 0.3790016 8.695705 
1 1 1    6   26   44 o   19.436   5.5895   3.7258   3.6276   6.3520   4.7735   0.1358   5.5811   22.059   8.1642   16.814   7.6365 5.244141 11.17905 
1 1 1    6   26   45 o   14.948   5.3884  -6.0308   3.9616  -5.6691   4.1424  -9.9051   13.558   11.294   5.5202   18.602   9.2556 -7.307056 10.77672 
1 1 1    6   26   46 o   26.074   7.4198   10.973   4.8382   9.8668   5.1372   19.654   14.391   25.538   8.5449   26.610   12.133 -1.072533 14.83967 
1 1 1    6   27    0 f  115.578   2.5599  134.133   8.3503  134.133   8.3503  134.133   8.3503  115.578   3.6202  115.578   3.6202 -0.000000 0.000000 
1 1 1    6   27    1 o   89.280   2.5609   79.896   4.5714   77.272   6.4374   82.565   6.4927   87.799   3.6660   90.761   3.5768 -2.962334 5.121837 
1 1 1    6   27    2 o   32.146   4.9637   10.815   3.1006   10.422   4.2788   11.249   4.4994   31.530   6.9713   32.763   7.0679 -1.233213 9.927462 
1 1 1    6   27    3 o   95.526   2.5719   91.458   4.9128   92.107   7.0248   90.838   6.8732   95.856   3.6643   95.196   3.6100 0.6593018 5.143823 
1 1 1    6   27    4 o  150.881   2.6066  228.117   7.8524  210.402   10.967  246.750   11.248  144.863   3.7854  156.899   3.5844 -12.03584 5.213201 
1 1 1    6   27    5 o   58.719   3.3472   34.549   3.8658   34.223   5.0195   35.024   6.0605   58.401   4.2975   59.037   5.1328 -0.6363373 6.694348 
1 1 1    6   27    6 o  209.953   2.9046  442.216   12.196  442.009   17.215  442.424   17.282  209.905   4.1006  210.001   4.1148 -0.9638977E-01 5.809123 
1 1 1    6   27    7 o  103.533   2.8451  107.602   5.7603  107.225   9.1538  107.849   7.4118  103.348   4.4286  103.719   3.5730 -0.3709564 5.690288 
1 1 1    6   27    8 o  103.123   2.8287  105.953   5.7112  110.335   9.1378  103.144   7.3163  104.828   4.3585  101.419   3.6070 3.409225 5.657457 
1 1 1    6   27    9 o   28.223   5.3948   8.0970   3.0000   9.1919   5.1362   7.5300   3.6961   29.660   8.3220   26.785   6.8673 2.875067 10.78965 
1 1 1    6   27   10 o   27.626   6.1939   7.5729   3.8331   6.6099   5.1630   8.7555   5.7216   26.015   8.5663   29.237   8.9486 -3.221958 12.38782 
1 1 1    6   27   11 o  160.799   3.6963  260.931   10.415  259.262   20.406  261.518   12.112  160.176   6.3698  161.421   3.7517 -1.244812 7.392516 
1 1 1    6   27   12 o  144.824   2.8730  210.713   8.1576  210.418   12.870  210.911   10.547  144.677   4.4480  144.972   3.6375 -0.2955170 5.745962 
1 1 1    6   27   13 o  151.584   3.1632  231.051   9.5891  227.388   13.520  234.759   13.603  150.371   4.4954  152.797   4.4512 -2.425980 6.326321 
1 1 1    6   27   14 o  274.484   4.1356  761.147   22.702  752.072   32.023  770.316   32.189  272.830   5.8687  276.139   5.8285 -3.308716 8.271187 
1 1 1    6   27   15 o   90.601   3.0173   82.354   5.4494   73.417   7.5076   92.305   7.9223   85.404   4.3953   95.798   4.1349 -10.39397 6.034584 
1 1 1    6   27   16 o  106.699   2.4833  114.245   5.2902  105.163   7.3557  123.976   7.6140  102.299   3.5952  111.098   3.4267 -8.798691 4.966654 
1 1 1    6   27   17 o   16.621   4.3982   1.6988   2.1466   3.7304   2.8618  -0.9147   3.2459   19.506   6.3776   13.735   6.0582 5.771931 8.796342 
1 1 1    6   27   18 o   12.925   3.9648  -0.3685   1.8971   0.2617   2.4463  -1.3193   3.0048   13.117   5.5082   12.733   5.7044 0.3835249 7.929669 
1 1 1    6   27   19 o   84.456   2.7064   71.267   4.4722   69.077   5.7178   74.717   7.1776   82.858   3.4503   86.053   4.1704 -3.195229 5.412699 
1 1 1    6   27   20 o   41.452   3.4180   17.352   2.7984   17.047   3.6646   17.778   4.3340   41.057   4.4628   41.847   5.1784 -0.7899055 6.836088 
1 1 1    6   27   21 o   83.514   2.6684   69.034   4.3826   63.638   5.6209   77.399   6.9991   79.473   3.5364   87.555   3.9970 -8.081528 5.336840 
1 1 1    6   27   22 o   90.661   2.6572   83.259   4.6844   84.185   5.9836   81.795   7.5290   91.419   3.2726   89.904   4.1872 1.514488 5.314412 
1 1 1    6   27   23 o   48.220   2.8760   23.290   2.7065   22.471   3.4411   24.617   4.3824   47.177   3.6470   49.264   4.4479 -2.086658 5.751923 
1 1 1    6   27   24 o  120.908   2.8729  147.899   6.9421  144.821   9.6025  151.269   10.048  119.609   4.0141  122.207   4.1111 -2.597496 5.745770 
1 1 1    6   27   25 o   91.848   2.8014   86.663   5.0197   91.645   6.5390   79.514   7.8328   95.257   3.4323   88.439   4.4284 6.818375 5.602770 
1 1 1    6   27   26 o  131.552   3.9804  180.520   9.7710  185.682   11.962  170.169   16.938  135.103   4.4269  128.002   6.6164 7.100998 7.960830 
1 1 1    6   27   27 f   46.732   4.7974   22.916   3.2840   22.829   3.6193   23.320   7.8127   47.454   3.8134   46.009   8.8044 1.445251 9.594776 
1 1 1    6   27   28 o   74.873   3.9875   60.067   4.6295   61.427   5.1676   54.539   10.420   77.913   3.3163   71.833   7.2528 6.080048 7.974994 
1 1 1    6   27   29 o   14.107   5.0985   1.7380   1.8502   1.7380   1.8502  ?   ?    14.107   5.0985  ?   ?       ?      ? 
1 1 1    6   27   30 o   38.932   3.4404   15.035   2.5285   13.899   3.0551   17.505   4.5047   36.855   4.1448   41.008   5.4924 -4.153141 6.880835 
1 1 1    6   27   31 o   35.249   3.1882   12.775   2.1832   12.745   2.7772   12.822   3.5322   35.314   3.9322   35.183   5.0197 0.1314278 6.376487 
1 1 1    6   27   32 o   30.046   4.2331   9.3495   2.3495   8.2285   2.8693   11.630   4.0930   27.609   5.3886   32.484   6.5298 -4.875189 8.466138 
1 1 1    6   27   33 f   57.968   3.2193   34.728   3.7199   33.728   5.0308   35.934   5.5252   57.115   4.4041   58.821   4.6966 -1.706360 6.438542 
1 1 1    6   27   34 o   20.174   5.5098   3.7348   3.0519  -0.0000   6.4075   4.8307   3.4709   19.223   8.4912   21.124   7.0236 -1.901047 11.01964 
1 1 1    6   27   35 f   63.141   4.7956   0.0000   0.0000  ?   ?    41.950   6.0560  ?   ?    63.141   4.7956      ?      ? 
1 1 1    6   27   36 o   28.298   7.0766   0.0000   0.0000  ?   ?    9.2841   3.9987  ?   ?    28.298   7.0766      ?      ? 
1 1 1    6   27   37 o   27.208   7.9576   8.9377   4.6021   8.9377   4.6021  ?   ?    27.208   7.9576  ?   ?       ?      ? 
1 1 1    6   27   38 o   23.001   6.1886   5.2020   3.3260   7.7191   7.4913   4.5840   3.7119   25.554   10.040   20.449   7.2382 5.104397 12.37726 
1 1 1    6   27   39 o   63.487   3.5247   43.444   4.4407   50.733   6.4371   36.826   6.1340   68.842   4.6753   58.131   5.2760 10.71033 7.049422 
1 1 1    6   27   40 o   22.117   5.2002   5.8922   2.9338   2.4122   4.5972   8.2835   3.8107   18.174   7.5868   26.059   7.1141 -7.884932 10.40049 
1 1 1    6   27   41 o   45.846   4.6629   24.599   4.1080   29.116   5.8498   20.204   5.7703   50.943   5.7415   40.749   7.3489 10.19466 9.325837 
1 1 1    6   27   42 o   23.438   5.8406   7.0328   3.5838   3.9072   4.9852   10.376   5.1557   19.485   7.9943   27.392   8.5172 -7.906836 11.68125 
1 1 1    6   27   43 o   43.708   4.4388   22.273   3.8674   20.485   5.2240   24.442   5.7529   41.810   6.2474   45.606   6.3072 -3.796104 8.877510 
1 1 1    6   27   44 o   19.547   5.6016   4.6373   3.4584   5.6355   4.4602   3.1324   5.4765   20.625   7.8319   18.469   8.0107 2.155521 11.20315 
1 1 1    6   27   45 o   17.699   5.9758   0.1676   4.2522   0.3705   4.5271  -1.3526   12.392   15.418   6.9504   19.981   9.7228 -4.562296 11.95157 
1 1 1    6   28    0 o  187.931   2.7977  354.252   14.857  354.252   14.857  354.252   14.857  187.931   3.9566  187.931   3.9566 -0.000000 0.000000 
1 1 1    6   28    1 o  111.406   2.5470  124.589   5.6693  129.044   7.9462  119.971   8.0910  113.445   3.5022  109.367   3.6990 4.077682 5.093931 
1 1 1    6   28    2 o  113.377   2.5427  128.933   5.7647  127.341   8.1883  130.498   8.1173  112.680   3.6334  114.075   3.5579 -1.395226 5.085319 
1 1 1    6   28    3 o  159.158   2.6576  254.082   8.4586  248.762   11.876  259.558   12.050  157.466   3.7711  160.851   3.7458 -3.384262 5.315242 
1 1 1    6   28    4 o  148.933   2.6065  222.489   7.7628  227.591   11.044  217.508   10.914  150.623   3.6661  147.243   3.7060 3.379471 5.212920 
1 1 1    6   28    5 o   78.968   2.7406   62.606   4.3267   61.824   6.1832   63.356   6.0566   78.480   3.9394   79.456   3.8113 -0.9764023 5.481290 
1 1 1    6   28    6 f   71.670   3.0477   51.365   4.3514   49.060   5.8519   54.217   6.5079   69.889   4.1866   73.451   4.4301 -3.562286 6.095315 
1 1 1    6   28    7 o   34.464   5.2342   12.422   3.3955   12.670   5.6481   12.282   4.2490   34.609   8.2622   34.319   6.4282 0.2901840 10.46834 
1 1 1    6   28    8 o  185.375   3.0805  344.079   11.199  351.781   17.756  338.991   14.431  187.005   4.7474  183.745   3.9269 3.259918 6.161053 
1 1 1    6   28    9 o   57.982   3.3263   32.824   3.8000   41.190   5.9851   27.175   4.9184   63.991   4.6765   51.974   4.7317 12.01771 6.652698 
1 1 1    6   28   10 o  189.595   4.9682   0.0000   0.0000  ?   ?   361.929   18.839  ?   ?   189.595   4.9682      ?      ? 
1 1 1    6   28   11 o   47.934   5.2307   0.0000   0.0000  ?   ?    23.162   5.0146  ?   ?    47.934   5.2307      ?      ? 
1 1 1    6   28   12 o   72.060   4.3906   54.447   5.4973   48.691   10.595   56.567   6.4306   69.130   7.6631   74.990   4.2877 -5.859566 8.781102 
1 1 1    6   28   13 o   86.020   3.5752   75.596   6.0219   79.917   7.8963   69.590   9.3096   89.085   4.4319   82.955   5.6112 6.129105 7.150358 
1 1 1    6   28   14 o   68.000   2.9495   47.165   3.9547   51.761   5.3464   41.610   5.8769   71.753   3.7255   64.247   4.5736 7.505936 5.898947 
1 1 1    6   28   15 o  189.641   3.1039  362.106   11.553  360.520   14.953  364.456   18.199  189.268   3.9502  190.015   4.7889 -0.7463531 6.207865 
1 1 1    6   28   16 o  185.177   3.0921  347.855   11.207  356.011   14.529  335.877   17.608  188.047   3.8632  182.307   4.8292 5.739594 6.184281 
1 1 1    6   28   17 o   37.864   4.2599   15.421   3.0113   19.660   4.1394   10.657   4.3887   44.092   4.6940   31.636   7.1100 12.45617 8.519714 
1 1 1    6   28   18 o   61.606   2.9380   37.783   3.5626   35.489   4.5889   41.262   5.6524   59.326   3.8676   63.887   4.4237 -4.561699 5.875988 
1 1 1    6   28   19 o   82.065   2.9467   68.475   4.7067   66.076   7.5082   70.028   6.0410   80.772   4.6478   83.359   3.6235 -2.587166 5.893356 
1 1 1    6   28   20 o   28.146   4.3321   8.7141   2.4164   11.125   3.2120   5.5709   3.6678   33.101   4.8519   23.192   7.1783 9.909637 8.664196 
1 1 1    6   28   21 o   50.529   3.0459   25.721   3.0299   25.041   3.9288   26.719   4.7598   49.763   3.9475   51.295   4.6397 -1.531788 6.091739 
1 1 1    6   28   22 o  118.777   3.6334  143.364   7.2709  142.996   8.2935  144.587   15.115  119.055   3.4830  118.498   6.3777 0.5567169 7.266791 
1 1 1    6   28   23 o   70.394   4.2107   52.759   5.1442   54.817   6.0213   47.199   9.8979   73.542   4.0938   67.246   7.3594 6.296219 8.421431 
1 1 1    6   28   24 o   62.174   4.3805   40.800   4.6117   41.645   5.3093   38.205   9.3068   64.062   4.1439   60.286   7.7190 3.776321 8.760947 
1 1 1    6   28   25 f  114.067   3.8441  132.246   8.1769  129.911   9.8823  137.313   14.561  113.010   4.3723  115.125   6.3238 -2.115753 7.688172 
1 1 1    6   28   26 o   31.696   5.4417   12.675   2.9257   13.947   3.1987   6.1646   7.2382   37.011   4.3212   26.380   9.9889 10.63144 10.88350 
1 1 1    6   28   27 o   27.273   5.3355   8.7272   2.6229   9.4646   2.8345   4.3348   6.9180   30.392   4.6632   24.154   9.5980 6.238560 10.67090 
1 1 1    6   28   28 o   60.639   3.3052   38.667   3.6922   40.274   4.4887   35.303   6.4924   62.969   3.5642   58.309   5.5673 4.660358 6.610458 
1 1 1    6   28   29 o   14.824   3.9375   1.7603   1.5268   1.7531   1.8778   1.7744   2.6224   14.158   5.1345   15.489   5.9709 -1.330394 7.874951 
1 1 1    6   28   30 o   42.530   3.2624   17.629   2.6976   14.191   3.3761   23.700   4.4863   37.124   4.5469   47.936   4.6795 -10.81153 6.524760 
1 1 1    6   28   31 o   20.487   4.6570   4.2554   2.1347   3.3724   2.7253   5.6573   3.4340   18.273   6.2237   22.701   6.9295 -4.428247 9.314073 
1 1 1    6   28   32 o   65.192   3.1453   43.909   4.0974   42.131   5.6527   45.877   5.9477   63.813   4.4291   66.571   4.4672 -2.757565 6.290629 
1 1 1    6   28   33 o   37.896   4.0337   15.360   3.0489   15.938   4.2196   14.728   4.4102   38.750   5.4446   37.041   5.9532 1.709007 8.067492 
1 1 1    6   28   34 o   61.881   3.5356   41.143   4.2877   33.793   6.2618   47.632   5.8833   56.184   5.5726   67.578   4.3530 -11.39335 7.071212 
1 1 1    6   28   35 o   32.492   5.1725   12.940   3.3331   8.5596   5.3469   15.724   4.2627   26.720   8.7176   38.265   5.5700 -11.54451 10.34508 
1 1 1    6   28   36 o   37.232   6.6723   17.685   4.6286   17.910   5.3122   16.976   9.4322   40.033   6.6347   34.432   11.578 5.601635 13.34459 
1 1 1    6   28   37 o   38.937   4.8103   18.351   3.4136   13.502   5.4851   21.416   4.3610   33.074   8.2986   44.800   4.8672 -11.72589 9.620573 
1 1 1    6   28   38 o   61.892   3.8485   42.073   4.7376   43.984   6.4883   39.891   6.9340   63.738   5.0898   60.046   5.7739 3.692444 7.697033 
1 1 1    6   28   39 o   43.746   4.7442   22.359   3.9560   27.610   5.6723   17.385   5.5202   49.797   5.6954   37.694   7.5889 12.10319 9.488344 
1 1 1    6   28   40 o   24.293   5.7072   7.4995   3.2460   6.9637   4.9439   7.9056   4.3036   23.546   8.3516   25.041   7.7807 -1.494446 11.41434 
1 1 1    6   28   41 o   14.758   4.5664   0.5597   2.5419  -1.8635   4.5884   1.6326   3.0531   14.366   6.6660   15.150   6.2428 -0.7838736 9.132796 
1 1 1    6   28   42 o   34.560   5.1858   15.353   3.5297   11.938   5.2211   18.227   4.7901   29.515   8.4260   39.604   6.0475 -10.08944 10.37156 
1 1 1    6   28   43 o   22.034   5.8742   6.7910   3.5387   7.2437   4.9925   6.3340   5.0166   22.585   8.3513   21.483   8.2633 1.102190 11.74845 
1 1 1    6   28   44 o   20.621   5.6792   5.2609   3.4525   3.0251   4.6902   7.9053   5.1008   17.894   7.5758   23.347   8.4627 -5.452505 11.35831 
1 1 1    6   29    0 o  118.943   3.2357  142.492   10.851  142.492   10.851  142.492   10.851  118.943   4.5760  118.943   4.5760 -0.000000 0.000000 
1 1 1    6   29    1 o   75.466   3.1698   57.376   4.6358   56.758   7.5318   57.753   5.8821   75.087   5.0154   75.844   3.8777 -0.7569733 6.339592 
1 1 1    6   29    2 o   65.038   3.4557   43.652   4.3258   38.093   6.8815   47.283   5.5621   61.464   5.5980   68.612   4.0533 -7.148800 6.911366 
1 1 1    6   29    3 o  143.866   2.9449  205.752   8.2659  217.674   13.402  198.432   10.501  147.129   4.5546  140.603   3.7343 6.525467 5.889758 
1 1 1    6   29    4 o   93.655   2.9587   87.066   5.3412   92.066   8.9334   84.284   6.6634   95.668   4.6690   91.642   3.6355 4.025940 5.917464 
1 1 1    6   29    5 o   46.743   4.2554   22.783   3.6807   20.082   6.3712   24.136   4.5094   44.500   7.1587   48.985   4.6028 -4.485497 8.510735 
1 1 1    6   29    6 o  247.551   3.9180  618.241   19.393  602.649   27.434  633.816   27.419  244.403   5.6125  250.699   5.4685 -6.296051 7.836055 
1 1 1    6   29    7 o  167.223   3.3200  281.334   11.101  289.193   15.865  273.795   15.539  169.513   4.6795  164.932   4.7108 4.581497 6.640013 
1 1 1    6   29    8 o  166.877   2.6864  279.724   8.9658  280.783   12.687  278.667   12.672  167.194   3.7941  166.561   3.8041 0.6329041 5.372721 
1 1 1    6   29    9 o  117.179   3.6155  137.905   8.4731  137.905   8.4731  ?   ?   117.179   3.6155  ?   ?       ?      ? 
1 1 1    6   29   10 f   75.353   3.6371   57.407   5.3877   57.798   7.0170   56.846   8.4092   75.733   4.6327   74.973   5.6081 0.7597504 7.274135 
1 1 1    6   29   11 o   74.767   3.2944   54.457   4.6284   51.094   5.5761   61.908   8.2987   71.271   3.9119   78.262   5.3019 -6.990417 6.588858 
1 1 1    6   29   12 o  214.154   3.6190  463.522   15.496  459.606   22.129  467.290   21.706  213.235   5.1889  215.072   5.0463 -1.837357 7.238092 
1 1 1    6   29   13 o   52.014   3.5864   26.335   3.6267   37.122   5.7148   19.061   4.6927   60.640   4.7121   43.388   5.4079 17.25227 7.172774 
1 1 1    6   29   14 o   73.259   3.0778   54.976   4.3369   50.960   7.0433   57.428   5.5040   70.974   4.9619   75.545   3.6429 -4.570908 6.155546 
1 1 1    6   29   15 o  119.849   2.8659  146.478   6.7023  136.968   10.521  152.973   8.6950  116.415   4.5187  123.283   3.5264 -6.868164 5.731847 
1 1 1    6   29   16 o  100.824   2.4868  102.429   5.0112  105.146   7.0235   99.611   7.1520  102.202   3.4361   99.445   3.5960 2.757103 4.973694 
1 1 1    6   29   17 o  155.255   3.0061  244.123   9.0492  245.715   11.493  241.527   14.679  156.128   3.6806  154.382   4.7540 1.745972 6.012252 
1 1 1    6   29   18 o   83.939   2.9711   71.679   4.7104   72.580   5.8013   69.934   8.0697   84.877   3.4174   83.001   4.8612 1.876083 5.942219 
1 1 1    6   29   19 o   28.565   5.2503   7.4913   3.3047   2.5860   4.2263   15.211   5.3017   19.411   7.5599   37.720   7.2878 -18.30933 10.50067 
1 1 1    6   29   20 o   83.340   3.7373   69.459   5.1839   68.345   5.8639   73.442   11.090   82.293   3.5628   84.388   6.5709 -2.094307 7.474671 
1 1 1    6   29   21 o   36.405   4.6894   13.478   3.4143   13.478   3.4143  ?   ?    36.405   4.6894  ?   ?       ?      ? 
1 1 1    6   29   22 o   41.421   4.3714   17.434   3.6214   17.434   3.6214  ?   ?    41.421   4.3714  ?   ?       ?      ? 
1 1 1    6   29   23 o   74.856   4.0715   63.691   4.8986   69.055   5.6342   47.082   9.9150   82.680   3.4072   67.031   7.3958 15.64912 8.142927 
1 1 1    6   29   24 o   59.865   5.2686   38.571   6.1349   45.459   8.3605   30.536   9.0301   66.210   6.3137   53.520   8.4363 12.69009 10.53721 
1 1 1    6   29   25 o   15.161   3.7928   1.6502   1.7314   3.7294   2.1051  -2.6973   3.0440   18.789   5.3459   11.534   5.3817 7.254180 7.585639 
1 1 1    6   29   26 o   90.538   3.3982   87.430   5.4579   91.769   6.4848   76.892   10.106   95.140   3.4081   85.936   5.8802 9.204117 6.796440 
1 1 1    6   29   27 o   35.209   4.1993   13.727   2.6048   14.678   3.1511   11.675   4.6291   37.901   4.1570   32.518   7.2978 5.382671 8.398695 
1 1 1    6   29   28 o   39.861   3.4964   16.393   2.7322   12.409   3.7312   20.998   4.0120   34.522   5.4041   45.200   4.4380 -10.67786 6.992839 
1 1 1    6   29   29 o   76.813   2.9460   60.378   4.5203   56.604   6.2410   64.543   6.5561   74.278   4.2011   79.349   4.1312 -5.070869 5.892023 
1 1 1    6   29   30 o   27.870   4.0818   8.7125   2.5449   16.024   3.5772   1.2196   3.6212   39.349   4.5456   16.392   6.7811 22.95669 8.163658 
1 1 1    6   29   31 o   65.145   3.4503   44.402   4.4482   43.155   6.7348   45.367   5.9243   64.119   5.2518   66.171   4.4765 -2.052277 6.900695 
1 1 1    6   29   32 o   20.005   4.0254   3.5493   2.0769  -0.5796   2.8555   8.1869   3.0263   12.768   5.6505   27.243   5.7347 -14.47497 8.050760 
1 1 1    6   29   33 f   17.097   4.2957   2.8604   1.8208   2.7580   2.3456   3.0157   2.8885   16.582   5.7650   17.613   6.3699 -1.030813 8.591342 
1 1 1    6   29   34 o   31.191   3.7678   9.9706   2.2435   7.5980   2.8388   13.918   3.6615   26.168   5.5883   36.215   5.0552 -10.04709 7.535499 
1 1 1    6   29   35 o   15.683   4.1581   2.1788   1.8109   3.0206   2.3485   0.9445   2.8439   16.993   5.7775   14.373   5.9815 2.619488 8.316112 
1 1 1    6   29   36 o   20.824   5.5300   4.5652   2.4451   5.0197   2.5508  -0.5826   8.5846   21.051   5.8512   20.597   9.3856 0.4531002 11.06006 
1 1 1    6   29   37 o   15.342   4.9668  -1.1364   2.3875   2.2393   6.2223  -1.7192   2.5854   19.844   8.5719   10.840   5.0198 9.004189 9.933594 
1 1 1    6   29   38 o   15.465   4.7112   0.9954   2.4387  -0.0884   4.8024   1.3719   2.8308   16.234   7.2436   14.695   6.0259 1.539128 9.422382 
1 1 1    6   29   39 o   20.205   5.1094   2.6762   2.8966   9.3304   4.7855  -1.1711   3.6389   26.926   8.1724   13.483   6.1348 13.44345 10.21884 
1 1 1    6   29   40 o   41.489   4.0643   19.441   3.3211   20.433   5.2003   18.757   4.3159   41.971   6.1952   41.008   5.2623 0.9630966 8.128530 
1 1 1    6   29   41 o   21.833   5.5618   6.1356   3.1076   5.6769   4.7676   6.4745   4.0978   21.282   8.0927   22.383   7.6316 -1.100592 11.12356 
1 1 1    6   29   42 o   23.178   5.4888   6.6253   2.9151   10.418   4.9876   4.6576   3.5926   26.956   8.3763   19.401   7.0954 7.555220 10.97753 
1 1 1    6   29   43 o   29.087   5.8327   12.005   3.5479   11.442   4.9318   12.610   5.1079   28.373   8.2184   29.801   8.2788 -1.428652 11.66535 
1 1 1    6   29   44 o   22.115   6.1740   7.0254   4.2913   2.8993   5.9696   11.438   6.1731   18.190   8.0972   26.040   9.3225 -7.850199 12.34807 
1 1 1    6   30    0 o  131.336   3.1935  173.667   11.832  173.667   11.832  173.667   11.832  131.336   4.5163  131.336   4.5163 -0.000000 0.000000 
1 1 1    6   30    1 o   74.967   3.4081   56.599   5.1028   52.627   7.1331   60.762   7.3029   72.261   4.9357   77.673   4.7010 -5.412224 6.816227 
1 1 1    6   30    2 o   79.598   3.4829   63.886   5.5420   64.836   7.7565   62.896   7.9214   80.214   4.8349   78.982   5.0147 1.231903 6.965850 
1 1 1    6   30    3 f  143.625   2.9777  208.251   8.3714  211.254   10.827  203.788   13.200  145.008   3.7334  142.243   4.6399 2.765182 5.955423 
1 1 1    6   30    4 o  100.411   2.9394  103.009   5.7134  108.418   7.3331   94.655   9.1141  103.901   3.5289   96.922   4.7018 6.979309 5.878778 
1 1 1    6   30    5 o   58.576   4.0937   32.020   4.2937   29.043   4.9592   40.936   8.5808   53.687   4.6186   63.464   6.7603 -9.777676 8.187411 
1 1 1    6   30    6 o   77.819   3.6894   61.318   5.1416   61.507   6.0570   60.831   9.7267   78.209   3.8723   77.429   6.2810 0.7801819 7.378774 
1 1 1    6   30    7 o   57.497   4.3669   33.301   5.0216   33.301   5.0216  ?   ?    57.497   4.3669  ?   ?       ?      ? 
1 1 1    6   30    8 f  103.819   3.5734  108.329   7.4198  108.329   7.4198  ?   ?   103.819   3.5734  ?   ?       ?      ? 
1 1 1    6   30    9 o  122.769   4.3279  151.883   10.627  151.883   10.627  ?   ?   122.769   4.3279  ?   ?       ?      ? 
1 1 1    6   30   10 o  117.303   2.8986  137.784   6.5958  135.294   8.3317  141.965   10.796  115.991   3.5915  118.615   4.5507 -2.624825 5.797256 
1 1 1    6   30   11 o   89.775   2.9550   79.822   5.1420   75.744   6.4432   86.975   8.5329   86.750   3.7137   92.800   4.5975 -6.050064 5.909984 
1 1 1    6   30   12 o  151.044   3.0009  230.756   8.7922  232.405   11.175  228.077   14.244  151.925   3.6779  150.163   4.7429 1.762207 6.001816 
1 1 1    6   30   13 o   49.961   3.8700   25.422   3.6588   25.537   4.5066   25.200   6.2669   50.259   4.4833   49.663   6.3094 0.5961037 7.740073 
1 1 1    6   30   14 o   77.264   3.4166   60.262   5.2692   55.964   7.2033   65.209   7.7279   74.310   4.8468   80.219   4.8168 -5.909508 6.833229 
1 1 1    6   30   15 o   88.602   3.2587   79.553   5.7706   81.196   8.0691   77.832   8.2556   89.564   4.5047   87.640   4.7100 1.924538 6.517377 
1 1 1    6   30   16 o   59.670   3.8991   36.289   4.6516   35.048   6.4953   37.595   6.6649   58.618   5.5403   60.722   5.4880 -2.103477 7.798285 
1 1 1    6   30   17 o  116.029   3.1625  136.444   7.3335  133.986   10.148  139.131   10.610  114.957   4.4137  117.101   4.5303 -2.143616 6.324933 
1 1 1    6   30   18 o   76.518   3.4679   59.569   5.3039   59.636   7.6348   59.507   7.3738   76.538   4.9876   76.499   4.8195 0.3851318E-01 6.935713 
1 1 1    6   30   19 o   57.352   3.3735   33.153   3.7720   32.124   4.7922   34.828   6.1153   56.292   4.2566   58.411   5.2347 -2.118763 6.746917 
1 1 1    6   30   20 o   60.566   3.0247   38.281   3.5402   42.529   4.6271   32.284   5.4981   64.870   3.5664   56.261   4.8863 8.609776 6.049380 
1 1 1    6   30   21 o   40.246   3.8600   17.841   2.8245   21.904   3.7284   12.369   4.3271   46.480   4.0107   34.013   6.5964 12.46695 7.719985 
1 1 1    6   30   22 o   65.612   2.8984   43.992   3.7356   45.372   4.8924   42.061   5.7849   66.956   3.6534   64.268   4.5006 2.687614 5.796808 
1 1 1    6   30   23 o   24.168   5.3889   6.0744   2.8348   6.3869   4.7053   5.8964   3.5517   24.805   8.1778   23.530   7.0204 1.275597 10.77787 
1 1 1    6   30   24 o   72.230   4.5168   55.679   6.3133   48.885   9.8796   60.367   8.2077   67.967   7.2679   76.492   5.3650 -8.524979 9.033575 
1 1 1    6   30   25 o   25.468   4.8008   6.9121   2.4326   6.2856   3.0755   7.9590   3.9757   24.049   6.3136   26.887   7.2339 -2.837227 9.601632 
1 1 1    6   30   26 f   49.123   3.3103   24.974   3.2315   27.131   4.4731   22.620   4.6736   51.450   4.3471   46.796   4.9935 4.653690 6.620603 
1 1 1    6   30   27 o   38.292   4.0075   14.934   2.9909   13.668   3.7651   17.100   4.9239   36.285   5.1883   40.300   6.1092 -4.015022 8.014994 
1 1 1    6   30   28 o   38.579   4.2625   16.051   3.1682   18.524   4.4307   13.464   4.5321   42.148   5.2561   35.011   6.7117 7.136593 8.524923 
1 1 1    6   30   29 o   54.363   3.8739   31.331   4.1677   34.158   5.6950   28.071   6.1154   57.259   4.9730   51.466   5.9411 5.792374 7.747787 
1 1 1    6   30   30 o   22.253   4.6462   5.5639   2.2381   6.4016   2.9118   4.3545   3.4986   24.037   6.0557   20.470   7.0482 3.567207 9.292332 
1 1 1    6   30   31 o   21.284   4.5413   4.9426   2.0490   4.6625   2.5996   5.4021   3.3293   20.552   5.9711   22.016   6.8440 -1.463362 9.082618 
1 1 1    6   30   32 o   44.386   3.5585   21.138   2.9427   21.751   3.6051   19.915   5.0937   45.837   3.9326   42.936   5.9317 2.901115 7.116920 
1 1 1    6   30   33 o   44.080   3.7227   21.209   3.1143   22.524   3.9271   18.981   5.1122   46.460   4.2264   41.701   6.1296 4.758755 7.445421 
1 1 1    6   30   34 o   41.412   3.7486   18.641   2.9279   19.144   3.6299   17.705   4.9535   42.738   4.2467   40.087   6.1785 2.651012 7.497217 
1 1 1    6   30   35 o   22.703   5.8443   5.8562   2.6689   5.8562   2.6689  ?   ?    22.703   5.8443  ?   ?       ?      ? 
1 1 1    6   30   36 o   27.350   4.5197   8.1369   2.4678   5.0341   3.1519   13.053   3.9672   20.869   6.6848   33.831   6.0848 -12.96126 9.039448 
1 1 1    6   30   37 o   20.106   5.4443   3.8611   3.0330   6.4426   4.9078   2.2659   3.8579   22.997   8.3045   17.214   7.0426 5.783127 10.88866 
1 1 1    6   30   38 o   45.033   4.7596   23.840   4.1066   28.125   5.7910   19.506   5.8243   50.132   5.7758   39.935   7.5668 10.19645 9.519262 
1 1 1    6   30   39 f   44.555   6.2866   29.045   4.5520   21.483   9.4614   31.323   5.1924   35.679   11.596   53.430   4.8591 -17.75066 12.57316 
1 1 1    6   30   40 o   43.686   4.5736   22.714   3.9955   22.340   5.6527   23.088   5.6482   43.255   6.5341   44.117   6.4014 -0.8619041 9.147290 
1 1 1    6   30   41 o   46.709   4.8690   27.881   4.0964   17.768   5.9272   37.128   5.6677   35.868   8.4013   57.551   4.9241 -21.68306 9.738047 
1 1 1    6   30   42 o   21.379   5.5038   5.9955   3.0809   7.9413   4.5808   4.3883   4.1632   23.688   8.0688   19.071   7.4874 4.616413 11.00763 
1 1 1    6   30   43 o   43.302   5.5372   29.334   4.3926   13.978   7.0846   38.923   5.5986   28.006   9.9910   58.598   4.7771 -30.59192 11.07438 
1 1 1    6   31    0 o   63.624   3.3122   41.311   5.8959   41.311   5.8959   41.311   5.8959   63.624   4.6841   63.624   4.6841 -0.000000 0.000000 
1 1 1    6   31    1 o   60.150   3.9470   36.058   4.5645   34.611   5.6667   38.732   7.7024   58.552   4.8390   61.748   6.2369 -3.195854 7.893993 
1 1 1    6   31    2 o   30.237   5.4026   9.7158   3.2749   10.430   4.6558   9.0166   4.6072   31.320   7.5171   29.154   7.7617 2.165911 10.80513 
1 1 1    6   31    3 o  127.088   2.8449  163.516   7.1110  168.007   9.3247  157.273   10.993  129.269   3.6067  124.907   4.4005 4.361572 5.689702 
1 1 1    6   31    4 o  136.206   2.8442  187.396   7.6185  190.232   9.9527  183.382   11.840  137.543   3.6180  134.869   4.3894 2.674744 5.688311 
1 1 1    6   31    5 o  104.219   3.3703  108.931   6.3886  107.867   7.5791  111.544   11.874  103.556   3.6594  104.883   5.6608 -1.326454 6.740595 
1 1 1    6   31    6 o   53.578   3.3598   28.966   3.5876   28.598   4.8602   29.405   5.3177   53.226   4.5657   53.929   4.9303 -0.7036285 6.719582 
1 1 1    6   31    7 o   67.294   4.3269   48.506   4.7265   50.449   5.3754   41.884   9.9232   70.784   3.7970   63.803   7.7764 6.980991 8.653884 
1 1 1    6   31    8 o   52.348   5.7396   29.660   5.0408   30.713   5.8912   26.780   9.7395   55.024   5.3533   49.672   10.155 5.352043 11.47927 
1 1 1    6   31    9 o   68.735   3.1119   46.941   4.2200   52.440   6.6571   43.247   5.4565   72.009   4.6224   65.462   4.1677 6.547539 6.223812 
1 1 1    6   31   10 o   75.655   2.6813   57.867   4.0447   53.966   5.8070   61.543   5.6368   73.142   3.9697   78.168   3.6056 -5.025574 5.362693 
1 1 1    6   31   11 o   52.939   3.1211   27.971   3.2727   34.096   4.9201   23.111   4.3830   58.093   4.2347   47.785   4.5862 10.30716 6.242242 
1 1 1    6   31   12 o   17.460   4.5978   2.2747   2.2385   0.4991   3.3812   3.6604   2.9869   15.490   6.4889   19.431   6.5156 -3.940493 9.195571 
1 1 1    6   31   13 o  148.233   2.6034  221.543   7.7170  218.204   10.791  225.038   11.040  147.095   3.6681  149.371   3.6955 -2.276260 5.206864 
1 1 1    6   31   14 o   63.063   2.9455   40.682   3.6609   43.449   4.8894   37.150   5.5229   65.605   3.7264   60.521   4.5628 5.084042 5.891089 
1 1 1    6   31   15 o   19.513   4.6775   3.5714   2.1738   4.5538   3.2977   2.8165   2.8908   21.204   6.8423   17.822   6.3796 3.381863 9.355048 
1 1 1    6   31   16 o   37.776   3.6303   14.529   2.7414   15.066   3.9524   14.031   3.8055   38.448   5.1400   37.105   5.1280 1.343147 7.260562 
1 1 1    6   31   17 o  111.325   2.5054  125.185   5.5752  129.356   7.8614  120.964   7.9077  113.213   3.4720  109.437   3.6129 3.775558 5.010740 
1 1 1    6   31   18 o   49.467   5.6403   29.045   4.0679   21.619   9.0820   30.909   4.5498   43.728   10.501   55.206   4.1208 -11.47773 11.28067 
1 1 1    6   31   19 o   43.680   5.2516   21.171   3.9196   18.354   7.3623   22.285   4.6303   40.644   9.2604   46.715   4.9559 -6.070633 10.50318 
1 1 1    6   31   20 o   85.529   3.8797   75.045   6.1100   75.311   11.036   74.928   7.3370   85.196   6.4771   85.862   4.2726 -0.6661072 7.759399 
1 1 1    6   31   21 o   52.990   4.5136   29.124   4.2863   29.237   8.0874   29.080   5.0546   52.619   7.6849   53.361   4.7362 -0.7423897 9.027115 
1 1 1    6   31   22 o   75.089   3.0825   57.577   4.5862   67.961   6.6017   47.891   6.3759   81.746   4.0380   68.433   4.6585 13.31279 6.164968 
1 1 1    6   31   23 o   47.713   4.8194   22.197   4.3899   30.755   7.7605   18.170   5.3234   53.807   7.2114   41.619   6.3954 12.18828 9.638778 
1 1 1    6   31   24 o   22.013   5.8378   4.3551   3.2130   3.1310   6.4840   4.7535   3.6991   22.472   9.1513   21.555   7.2509 0.9170418 11.67569 
1 1 1    6   31   25 o   13.950   4.1068   0.4377   1.9611   1.6272   2.6167  -1.0867   2.9623   15.248   5.9465   12.651   5.6658 2.596992 8.213545 
1 1 1    6   31   26 o   47.640   3.8645   23.664   3.6813   24.271   5.2193   23.063   5.1930   48.269   5.4065   47.011   5.5232 1.258022 7.728916 
1 1 1    6   31   27 o   48.148   3.5183   24.135   3.3519   24.177   4.4370   24.079   5.1159   48.337   4.5896   47.958   5.3337 0.3788795 7.036531 
1 1 1    6   31   28 o   41.108   3.6508   17.219   2.9381   12.987   3.8625   23.029   4.5263   35.145   5.4951   47.071   4.8079 -11.92609 7.301528 
1 1 1    6   31   29 o   54.339   3.1391   30.358   3.3901   27.997   4.4973   33.464   5.1593   51.968   4.3270   56.710   4.5489 -4.741642 6.278139 
1 1 1    6   31   30 o   67.433   2.9762   47.721   3.9315   50.135   5.1575   44.373   6.0741   69.777   3.6957   65.089   4.6660 4.687683 5.952300 
1 1 1    6   31   31 o   24.102   4.3626   6.5053   2.0855   6.3689   2.6984   6.7077   3.2863   23.918   5.7114   24.285   6.5962 -0.3671761 8.725257 
1 1 1    6   31   32 o   38.006   3.5072   15.401   2.6090   15.690   3.3871   14.980   4.0913   38.691   4.3771   37.321   5.4811 1.369595 7.014424 
1 1 1    6   31   33 o   37.953   3.8156   15.655   2.8230   16.244   3.6628   14.794   4.4306   39.180   4.6744   36.725   6.0321 2.454796 7.631215 
1 1 1    6   31   34 o   19.278   5.8734   1.7806   2.3470   1.4963   2.4382   5.3685   8.6623   14.371   5.7020   24.185   10.270 -9.814096 11.74679 
1 1 1    6   31   35 o   29.153   4.4405   9.6320   2.4676   8.7814   3.1522   10.978   3.9656   27.729   5.8644   30.577   6.6695 -2.847197 8.881066 
1 1 1    6   31   36 o   19.120   4.6202   3.2760   2.0359   1.8263   2.4251   6.7374   3.7471   14.723   5.7282   23.517   7.2508 -8.793740 9.240446 
1 1 1    6   31   37 o   41.962   3.5133   18.940   2.8390   18.338   3.5487   20.009   4.7318   41.488   4.2768   42.437   5.5751 -0.9484978 7.026538 
1 1 1    6   31   38 o   26.309   5.5153   9.1170   3.1037   8.2034   5.1125   9.6503   3.9058   24.732   8.5196   27.885   7.0065 -3.152397 11.03067 
1 1 1    6   31   39 o   15.286   4.9576  -0.9371   3.4269  -1.5162   4.6383  -0.2411   5.0851   14.563   6.7361   16.009   7.2756 -1.445642 9.915102 
1 1 1    6   31   40 o   38.452   5.0877   18.716   3.8179   20.082   5.3175   17.262   5.4849   40.765   6.5222   36.139   7.8103 4.626179 10.17542 
1 1 1    6   31   41 o   19.088   5.3755   2.8299   3.1805   8.5741   5.2802  -0.4410   3.9845   24.055   8.6210   14.121   6.4236 9.933746 10.75101 
1 1 1    6   31   42 o   40.121   5.1507   23.558   3.8916   10.846   5.9026   33.333   5.1758   25.936   9.1328   54.306   4.7654 -28.37029 10.30133 
1 1 1    6   32    0 o   37.210   3.8685   14.509   3.9118   14.509   3.9118   14.509   3.9118   37.210   5.4709   37.210   5.4709 -0.000000 0.000000 
1 1 1    6   32    1 o   87.123   2.9649   76.706   5.0451   76.146   8.0344   77.070   6.4824   86.772   4.6296   87.473   3.7054 -0.7011337 5.929832 
1 1 1    6   32    2 o   74.476   3.0380   56.026   4.4640   55.921   6.8977   56.103   5.8557   74.356   4.6383   74.597   3.9249 -0.2407074 6.076062 
1 1 1    6   32    3 o   72.679   3.3101   53.304   4.8040   56.031   7.0362   50.922   6.5751   74.407   4.7282   70.950   4.6336 3.456406 6.620128 
1 1 1    6   32    4 o  130.856   3.1697  173.125   8.2949  170.610   11.726  175.643   11.736  129.895   4.5137  131.817   4.4514 -1.922134 6.339472 
1 1 1    6   32    5 o  152.071   3.2167  233.891   9.7803  226.087   13.742  241.903   13.923  149.483   4.5964  154.660   4.5012 -5.177368 6.433326 
1 1 1    6   32    6 o   15.633   4.4545   0.1822   2.4619  -4.7456   4.0192   3.1414   3.1146   12.559   5.9515   18.707   6.6294 -6.148062 8.908928 
1 1 1    6   32    7 o  130.917   3.1943  173.271   8.3517  170.665   11.472  176.210   12.183  129.905   4.4153  131.929   4.6171 -2.024124 6.388529 
1 1 1    6   32    8 o   23.614   4.9242   5.2967   2.9136   0.1243   4.2567   9.8562   3.9965   16.819   7.1723   30.410   6.7490 -13.59144 9.848383 
1 1 1    6   32    9 o   43.318   4.1452   19.183   3.5739   16.869   5.0035   21.594   5.1066   40.601   6.1618   46.036   5.5464 -5.435303 8.290383 
1 1 1    6   32   10 o   59.047   3.2359   36.155   3.7101   31.227   5.7419   39.687   4.8611   55.401   5.1821   62.693   3.8770 -7.291550 6.471862 
1 1 1    6   32   11 o   78.387   2.9093   62.537   4.4735   60.146   6.9715   64.211   5.8326   77.010   4.5264   79.764   3.6562 -2.754143 5.818550 
1 1 1    6   32   12 o   77.850   2.9531   61.672   4.4989   59.829   7.0788   62.921   5.8270   76.763   4.6108   78.936   3.6910 -2.172775 5.906167 
1 1 1    6   32   13 o  169.596   2.9994  289.425   10.027  302.704   15.707  280.290   13.027  172.694   4.5477  166.498   3.9121 6.196686 5.998816 
1 1 1    6   32   14 o   37.268   4.3360   15.689   2.8873   10.980   4.7448   18.458   3.6386   31.859   7.5519   42.676   4.2630 -10.81709 8.672072 
1 1 1    6   32   15 o   65.939   3.0030   44.346   3.8681   42.930   6.1129   45.291   4.9954   64.950   4.7058   66.928   3.7319 -1.977684 6.006012 
1 1 1    6   32   16 o   74.994   2.9030   56.598   4.3069   59.989   6.6738   54.177   5.6381   76.842   4.3425   73.147   3.8540 3.695244 5.806080 
1 1 1    6   32   17 o  120.543   2.8152  147.815   6.6587  144.546   10.416  150.075   8.6593  119.246   4.3672  121.841   3.5536 -2.594315 5.630322 
1 1 1    6   32   18 o   79.715   2.8160   63.995   4.4401   67.445   6.8767   61.529   5.8147   81.476   4.2201   77.955   3.7295 3.521042 5.631910 
1 1 1    6   32   19 o   55.160   3.3549   31.094   3.6976   29.603   5.2341   32.579   5.2242   53.810   4.8635   56.510   4.6223 -2.699928 6.709702 
1 1 1    6   32   20 o   40.145   3.9163   16.594   3.1404   17.189   4.5854   16.069   4.3097   40.804   5.6188   39.487   5.4571 1.316467 7.832683 
1 1 1    6   32   21 o   94.703   4.5181   96.060   8.3330   80.732   12.586  108.023   11.119   87.230   7.2144  102.177   5.4410 -14.94663 9.036173 
1 1 1    6   32   22 o   34.801   5.1339   13.224   3.5262   10.120   4.9595   16.397   5.0147   30.081   8.0731   39.521   6.3444 -9.439564 10.26774 
1 1 1    6   32   23 o   78.398   4.1205   61.957   5.8098   69.730   11.198   59.095   6.7961   80.940   6.9173   75.856   4.4796 5.084137 8.241096 
1 1 1    6   32   24 o   25.466   5.7246   7.3496   3.1928   4.6218   6.3090   8.2887   3.7019   23.542   9.2227   27.390   6.7842 -3.848753 11.44923 
1 1 1    6   32   25 o   65.313   3.2403   43.955   4.2271   42.743   5.8030   45.325   6.1700   64.389   4.5063   66.237   4.6575 -1.848534 6.480648 
1 1 1    6   32   26 o   37.222   4.2590   15.068   3.0060   15.830   3.9019   13.956   4.7148   38.969   5.0065   35.474   6.8913 3.494709 8.517936 
1 1 1    6   32   27 o   49.481   3.3257   25.715   3.1880   26.649   4.0846   24.259   5.0993   50.898   4.0125   48.063   5.3048 2.834927 6.651415 
1 1 1    6   32   28 o   27.688   4.5773   8.6118   2.4797   8.6060   3.3241   8.6191   3.7233   27.803   6.1422   27.572   6.7883 0.2303772 9.154623 
1 1 1    6   32   29 o   29.563   4.2887   9.2241   2.5185   5.1099   3.2892   15.054   3.9153   21.448   6.8248   37.679   5.1957 -16.23088 8.577458 
1 1 1    6   32   30 o   27.063   4.6304   8.3397   2.4631   8.4698   3.2596   8.1666   3.7608   27.491   6.0898   26.635   6.9768 0.8563328 9.260737 
1 1 1    6   32   31 f   20.110   3.9129   2.6383   2.0011  -1.2088   2.5020   9.4690   3.3339   11.184   5.0883   29.037   5.9457 -17.85303 7.825746 
1 1 1    6   32   32 o   29.890   4.1963   10.634   2.3944   13.544   3.1520   6.6621   3.6819   35.890   4.3912   23.889   7.1520 12.00086 8.392504 
1 1 1    6   32   33 o   23.574   4.5184   6.5102   2.2043   7.3912   2.9743   5.4366   3.2832   25.460   5.9435   21.689   6.8073 3.770302 9.036784 
1 1 1    6   32   34 o   21.425   4.6311   5.4362   2.2185   6.4155   2.9046   4.0650   3.4370   23.508   6.1192   19.342   6.9531 4.165913 9.262265 
1 1 1    6   32   35 o   20.165   6.5515   4.7186   3.0199   4.7186   3.0199  ?   ?    20.165   6.5515  ?   ?       ?      ? 
1 1 1    6   32   36 o   23.140   4.7857   6.3338   2.3078   5.9248   2.9374   6.9931   3.7301   22.390   6.2972   23.889   7.2081 -1.499083 9.571365 
1 1 1    6   32   37 o   34.430   4.1129   13.201   2.7304   11.377   3.4853   16.098   4.3929   31.309   5.7834   37.550   5.8495 -6.240351 8.225769 
1 1 1    6   32   38 o   20.023   4.7602   4.7752   2.1913   4.4028   2.7468   5.4272   3.6342   19.192   6.2482   20.854   7.1831 -1.662352 9.520333 
1 1 1    6   32   39 o   21.357   6.0599   5.6255   4.1118   2.5712   5.9984   8.3328   5.6474   18.715   8.2477   24.000   8.8807 -5.285559 12.11988 
1 1 1    6   32   40 o   20.979   5.9393   5.9000   3.7905   5.2531   5.8948   6.3560   4.9495   20.475   8.5719   21.484   8.2233 -1.009327 11.87857 
1 1 1    6   32   41 o   18.401   5.5099   3.5907   3.5050   3.2153   5.2381   3.8950   4.7164   18.225   7.8686   18.576   7.7150 -0.3508720 11.01982 
1 1 1    6   33    0 o   32.909   6.0717   12.987   4.8733   12.987   4.8733   12.987   4.8733   32.909   8.5867   32.909   8.5867 -0.000000 0.000000 
1 1 1    6   33    1 o   73.295   3.1034   55.650   4.4029   60.673   5.7243   48.372   6.8897   77.568   3.6898   69.022   4.9909 8.545906 6.206767 
1 1 1    6   33    2 o  111.777   2.8926  125.978   6.3502  124.863   8.2221  127.627   9.9971  111.272   3.6946  112.283   4.4517 -1.011597 5.785147 
1 1 1    6   33    3 o  119.827   2.5710  145.083   6.1476  135.574   8.7669  154.283   8.6229  115.916   3.7816  123.739   3.4843 -7.822952 5.142088 
1 1 1    6   33    4 o  120.946   2.5992  147.652   6.2826  142.865   8.9476  152.307   8.8237  118.987   3.7599  122.905   3.5896 -3.918083 5.198308 
1 1 1    6   33    5 o   22.527   5.0024   5.2188   2.5178   4.6770   3.6628   5.7041   3.4667   21.724   7.2152   23.331   6.9307 -1.607689 10.00471 
1 1 1    6   33    6 o   77.122   3.1485   62.226   4.6384   68.285   5.9386   52.747   7.4277   82.269   3.6093   71.975   5.1599 10.29413 6.296944 
1 1 1    6   33    7 o  119.529   2.8965  145.688   6.7672  138.945   10.632  150.280   8.7738  117.024   4.5427  122.033   3.5949 -5.008270 5.793060 
1 1 1    6   33    8 o   19.713   5.0874   3.3134   2.6239   4.0283   3.7719   2.6431   3.6526   20.781   7.3024   18.645   7.0853 2.135382 10.17485 
1 1 1    6   33    9 o   17.538   4.8187   2.0630   2.4238   1.6739   3.3359   2.4981   3.5277   16.820   6.6709   18.255   6.9556 -1.435137 9.637469 
1 1 1    6   33   10 o  106.049   2.8798  115.749   5.9568  124.314   7.7994  103.760   9.2282  110.999   3.5133  101.099   4.5639 9.899338 5.759547 
1 1 1    6   33   11 o   54.509   3.4723   29.333   3.7026   26.132   4.6816   34.679   6.0504   50.715   4.6156   58.303   5.1888 -7.587368 6.944577 
1 1 1    6   33   12 o   52.464   2.9804   27.913   3.1272   27.522   4.4065   28.310   4.4386   52.091   4.2296   52.837   4.2003 -0.7457352 5.960886 
1 1 1    6   33   13 o   49.843   3.2209   25.164   3.1988   22.314   4.3802   28.420   4.6825   46.809   4.6788   52.877   4.4277 -6.067375 6.441724 
1 1 1    6   33   14 o   83.905   2.6095   71.271   4.3757   74.027   6.1657   68.475   6.2108   85.562   3.6031   82.247   3.7757 3.315437 5.218989 
1 1 1    6   33   15 o   97.578   2.5890   96.373   5.0484   91.719   7.1250  101.065   7.1542   95.186   3.7427   99.970   3.5782 -4.784294 5.177919 
1 1 1    6   33   16 o   13.184   4.1098  -0.7539   2.0971  -0.3877   3.1904  -1.0326   2.7827   14.005   6.0948   12.363   5.5151 1.641894 8.219625 
1 1 1    6   33   17 o   40.421   3.4765   16.908   2.7690   13.842   3.9573   19.848   3.8759   36.697   5.3919   44.145   4.3900 -7.448425 6.953017 
1 1 1    6   33   18 o  101.361   2.5185  104.112   5.0986   97.191   7.1583  111.238   7.2638   97.906   3.6557  104.815   3.4651 -6.909370 5.036931 
1 1 1    6   33   19 o   67.012   3.3799   45.100   4.2667   43.189   5.1763   49.150   7.5355   65.117   3.9747   68.907   5.4679 -3.790245 6.759878 
1 1 1    6   33   20 o   31.968   6.6461   10.789   4.0458   13.445   8.2855   9.9574   4.6361   34.017   10.833   29.920   7.7033 4.097803 13.29225 
1 1 1    6   33   21 o   58.756   4.6087   0.0000   0.0000  ?   ?    35.492   5.4157  ?   ?    58.756   4.6087      ?      ? 
1 1 1    6   33   22 o   63.478   3.3470   41.596   4.2444   42.106   5.8875   41.043   6.1244   63.936   4.6041   63.019   4.8591 0.9169922 6.693980 
1 1 1    6   33   23 o   82.358   2.9292   70.205   4.6935   72.746   6.0487   66.359   7.4407   84.505   3.5789   80.211   4.6382 4.293472 5.858461 
1 1 1    6   33   24 o   19.872   5.1394   3.7038   2.7932   0.4475   4.8249   5.3453   3.4256   17.580   7.5704   22.165   6.9528 -4.584810 10.27875 
1 1 1    6   33   25 o   20.856   5.2513   4.3352   2.7101   4.2617   4.3981   4.3802   3.4410   21.161   7.8357   20.551   6.9933 0.6094894 10.50259 
1 1 1    6   33   26 o   20.738   5.9993   2.2602   3.3239   5.8772   7.2147   1.2857   3.7450   24.896   9.8305   16.580   6.8796 8.316780 11.99869 
1 1 1    6   33   27 o   21.216   5.3969   3.9181   2.7807   7.1927   5.0094   2.4597   3.3430   25.077   8.4379   17.356   6.7311 7.720425 10.79375 
1 1 1    6   33   28 o   20.222   5.0240   4.0766   2.4671   3.2412   3.1258   5.4568   4.0177   18.219   6.6227   22.225   7.5567 -4.006023 10.04806 
1 1 1    6   33   29 o   80.042   2.9379   66.480   4.5434   65.908   5.7263   67.451   7.4645   79.983   3.5797   80.101   4.6594 -0.1186752 5.875738 
1 1 1    6   33   30 o   42.301   3.4512   19.642   2.7958   22.077   3.6413   16.145   4.3636   46.036   3.9549   38.567   5.6571 7.468384 6.902467 
1 1 1    6   33   31 o   16.650   4.4783   2.4873   2.0625   2.4261   3.0206   2.5408   2.8229   16.677   6.4126   16.622   6.2530 0.5525970E-01 8.956667 
1 1 1    6   33   32 o   40.587   3.5314   16.876   2.7982   13.587   3.5369   22.381   4.5752   35.560   4.9731   45.613   5.0152 -10.05313 7.062847 
1 1 1    6   33   33 o   45.744   4.5922   22.378   4.2013   22.378   4.2013  ?   ?    45.744   4.5922  ?   ?       ?      ? 
1 1 1    6   33   34 o   46.089   3.8464   23.478   3.5316   25.789   5.0130   21.201   4.9761   48.560   5.1616   43.618   5.7041 4.941994 7.692837 
1 1 1    6   33   35 o   19.639   4.5344   4.3252   2.0701   3.2176   2.7774   5.7094   3.1050   17.388   6.2504   21.890   6.5708 -4.501200 9.068806 
1 1 1    6   33   36 o   34.704   3.9713   13.342   2.6266   9.7740   3.4350   18.364   4.0756   28.647   6.1717   40.760   4.9996 -12.11223 7.942634 
1 1 1    6   33   37 o   18.604   4.4917   3.8418   2.0587   2.3771   2.7554   5.6927   3.0973   15.734   6.1090   21.475   6.5863 -5.740485 8.983315 
1 1 1    6   33   38 o   37.986   3.9258   15.886   2.8962   13.605   3.6071   20.023   4.8583   34.628   5.2085   41.345   5.8753 -6.717575 7.851603 
1 1 1    6   33   39 o   16.752   5.3178   0.8920   3.7666  -1.1887   5.4918   2.7400   5.1757   15.532   7.2399   17.972   7.7911 -2.439582 10.63567 
1 1 1    6   33   40 o   21.522   6.3208   6.6403   4.3539   7.1681   4.9849   4.9423   8.9406   22.219   8.3191   20.826   9.5185 1.392521 12.64154 
1 1 1    6   34    0 o   37.855   5.4003   16.173   5.1285   16.173   5.1285   16.173   5.1285   37.855   7.6372   37.855   7.6372 -0.000000 0.000000 
1 1 1    6   34    1 o   55.328   3.4504   30.627   3.7780   34.717   5.8868   27.762   4.9263   58.386   5.0413   52.271   4.7123 6.115662 6.900744 
1 1 1    6   34    2 o   45.108   3.8939   21.257   3.3858   18.818   5.3813   22.855   4.3561   42.770   6.2909   47.446   4.5906 -4.675789 7.787737 
1 1 1    6   34    3 f   82.275   2.6501   68.290   4.3566   70.379   6.3318   66.413   6.0035   83.457   3.7934   81.092   3.7017 2.365341 5.300242 
1 1 1    6   34    4 o  134.128   2.5881  181.657   6.9426  181.553   9.8141  181.761   9.8226  134.090   3.6595  134.167   3.6606 -0.7627869E-01 5.176107 
1 1 1    6   34    5 o   80.198   3.1535   65.174   4.9056   64.920   6.2188   65.594   7.9816   80.131   3.8804   80.265   4.9720 -0.1339569 6.306986 
1 1 1    6   34    6 o   69.342   3.5339   49.023   4.8734   49.386   6.5698   48.578   7.2670   69.699   4.7130   68.986   5.2670 0.7129135 7.067789 
1 1 1    6   34    7 f   40.311   3.6660   16.299   2.9097   20.927   4.4143   12.743   3.8694   45.332   4.8688   35.290   5.4822 10.04187 7.332074 
1 1 1    6   34    8 o   76.668   2.6955   59.452   4.1324   60.238   5.9119   58.701   5.7785   77.159   3.8310   76.177   3.7928 0.9814682 5.390907 
1 1 1    6   34    9 o  118.745   2.8109  142.499   6.5742  144.960   10.264  140.788   8.5605  119.483   4.2953  118.008   3.6271 1.474846 5.621893 
1 1 1    6   34   10 o   65.663   3.1028   44.675   3.9634   48.315   5.1800   39.535   6.1555   69.096   3.7484   62.231   4.9457 6.865421 6.205675 
1 1 1    6   34   11 o   90.117   3.0518   83.086   5.2843   80.391   8.7029   84.659   6.6506   88.744   4.9034   91.490   3.6346 -2.745659 6.103587 
1 1 1    6   34   12 o   80.384   2.6453   65.693   4.2242   74.356   5.9741   57.030   5.9739   85.773   3.4825   74.995   3.9829 10.77721 5.290646 
1 1 1    6   34   13 o  106.723   2.5712  115.273   5.4879  115.669   7.7265  114.869   7.7960  106.916   3.6134  106.530   3.6590 0.3861923 5.142467 
1 1 1    6   34   14 o   53.240   3.1106   29.009   3.2929   27.033   4.8130   30.749   4.5149   51.464   4.6761   55.016   4.1033 -3.551758 6.221171 
1 1 1    6   34   15 o   89.373   2.6071   80.959   4.6600   80.970   6.5615   80.948   6.6193   89.385   3.6704   89.362   3.7037 0.2297211E-01 5.214284 
1 1 1    6   34   16 o   56.498   2.9811   32.544   3.3628   30.121   4.7128   35.057   4.8000   54.324   4.3377   58.673   4.0905 -4.348751 5.962149 
1 1 1    6   34   17 o   26.709   4.9278   7.8412   2.8430   11.435   3.9650   4.0389   4.0787   32.557   6.3146   20.861   7.5669 11.69673 9.855543 
1 1 1    6   34   18 o   58.159   3.9476   34.587   4.4745   32.799   5.6612   37.563   7.3038   56.395   5.0192   59.922   6.0944 -3.527279 7.895242 
1 1 1    6   34   19 f   19.839   5.1662   3.3667   2.7587   1.8641   3.8426   4.9651   3.9631   17.656   7.1016   22.022   7.5051 -4.366375 10.33246 
1 1 1    6   34   20 o   17.556   4.9705   1.9295   2.6701  -1.1715   4.9267   3.2191   3.1772   16.534   7.3583   18.577   6.6844 -2.042322 9.941066 
1 1 1    6   34   21 o   31.982   4.5355   11.148   2.7859   11.026   3.7317   11.302   4.1872   31.911   6.0659   32.052   6.7445 -0.1401310 9.071063 
1 1 1    6   34   22 o   40.193   3.7453   16.822   2.9883   16.286   3.9660   17.525   4.5452   39.548   5.0141   40.838   5.5649 -1.290165 7.490601 
1 1 1    6   34   23 o   29.076   4.7730   9.3553   2.7266   7.9448   3.7196   10.994   4.0087   26.632   6.9211   31.520   6.5744 -4.887533 9.545918 
1 1 1    6   34   24 o   51.664   3.3797   28.553   3.3859   32.528   4.5088   23.414   5.1273   56.207   4.0110   47.121   5.4406 9.085693 6.759300 
1 1 1    6   34   25 o   16.794   4.2545   2.0987   2.1088   4.7846   2.7974  -1.4360   3.2092   20.834   6.2335   12.754   5.7921 8.079437 8.509076 
1 1 1    6   34   26 o   15.027   4.5212   0.3673   2.1364  -0.2163   2.4988   1.9529   4.1190   12.303   5.3739   17.752   7.2722 -5.448965 9.042328 
1 1 1    6   34   27 o   55.313   3.7367   32.453   4.0539   33.046   6.3993   32.055   5.2392   55.412   5.7743   55.214   4.7445 0.1977081 7.473471 
1 1 1    6   34   28 o   56.714   3.7470   34.595   4.2197   32.880   6.2408   36.040   5.7274   55.150   5.6581   58.278   4.9139 -3.128613 7.494002 
1 1 1    6   34   29 o   31.639   5.7308   12.343   3.6058   11.166   5.8459   13.066   4.5810   29.759   9.0327   33.519   7.0555 -3.759693 11.46170 
1 1 1    6   34   30 o   50.246   3.1546   25.791   3.1176   21.663   4.0008   32.173   4.9746   45.322   4.4137   55.170   4.5084 -9.847836 6.309237 
1 1 1    6   34   31 o   24.648   4.6986   6.5998   2.2083   5.6857   2.6215   8.8334   4.0978   22.287   5.8190   27.010   7.3789 -4.722729 9.397298 
1 1 1    6   34   32 o   18.465   6.4024   3.7504   2.8912   3.7504   2.8912  ?   ?    18.465   6.4024  ?   ?       ?      ? 
1 1 1    6   34   33 o   35.001   4.0542   13.925   2.7315   15.151   3.7090   12.472   4.0378   37.339   4.9667   32.664   6.4092 4.674622 8.108423 
1 1 1    6   34   34 o   16.334   4.0662   1.9038   1.8961  -0.8522   2.5513   5.3038   2.8338   11.474   5.1925   21.194   6.2590 -9.720012 8.132487 
1 1 1    6   34   35 o   16.561   4.4719   2.7683   2.0917   3.4537   2.7032   1.7455   3.3021   17.521   6.1794   15.601   6.4659 1.920257 8.943843 
1 1 1    6   34   36 o   18.013   4.3223   2.3937   2.0687  -0.3940   2.5930   7.2741   3.4309   11.917   5.3199   24.109   6.8137 -12.19156 8.644518 
1 1 1    6   34   37 o   15.546   4.4356   2.2181   2.0591   2.6893   2.4314   1.0228   3.8721   15.792   5.8304   15.300   6.6862 0.4925613 8.871214 
1 1 1    6   34   38 o   19.449   5.4710   4.5504   2.6500   5.0094   2.7635  -0.6976   9.3446   20.049   6.2359   18.849   8.9913 1.200001 10.94209 
1 1 1    6   34   39 o   24.489   6.7224   10.175   4.7124   10.680   5.3863   8.5290   9.7297   26.301   8.7496   22.678   10.208 3.622120 13.44474 
1 1 1    6   35    0 o   14.381   5.9498   2.6763   3.9707   2.6763   3.9707   2.6763   3.9707   14.381   8.4142   14.381   8.4142 -0.000000 0.000000 
1 1 1    6   35    1 o   74.539   2.7747   55.912   4.1227   51.459   5.5669   61.320   6.1352   71.279   3.9051   77.800   3.9430 -6.521095 5.549461 
1 1 1    6   35    2 o   44.429   3.6122   20.178   3.2092   20.546   4.5286   19.807   4.5485   44.847   5.0489   44.012   5.1674 0.8352585 7.224493 
1 1 1    6   35    3 o   67.044   3.2092   45.012   4.1319   48.313   6.9875   43.238   5.1236   68.758   5.0813   65.330   3.9213 3.427582 6.418422 
1 1 1    6   35    4 o  106.461   2.8595  114.561   5.9693  116.757   9.4560  113.106   7.6968  107.167   4.4118  105.755   3.6390 1.412117 5.718950 
1 1 1    6   35    5 o   76.432   4.1914   59.743   6.1865   61.880   10.236   58.514   7.7653   77.221   6.6276   75.643   5.1328 1.577599 8.382815 
1 1 1    6   35    6 o   44.222   3.9730   20.471   3.3587   18.666   5.4911   21.549   4.2455   42.443   6.4687   46.000   4.6147 -3.556221 7.946057 
1 1 1    6   35    7 o   56.197   3.0884   32.022   3.4617   35.528   5.0252   28.857   4.7754   59.140   4.2486   53.253   4.4837 5.887756 6.176885 
1 1 1    6   35    8 f  114.124   2.6066  131.808   5.9479  132.054   8.5119  131.573   8.3148  114.213   3.7263  114.035   3.6457 0.1783752 5.213167 
1 1 1    6   35    9 o   46.899   3.3185   22.430   3.1090   22.524   4.5110   22.346   4.2907   46.970   4.8020   46.827   4.5814 0.1428986 6.636937 
1 1 1    6   35   10 o  103.388   2.5770  108.216   5.3285  107.900   7.5553  108.528   7.5161  103.233   3.6593  103.543   3.6294 -0.3101349 5.153973 
1 1 1    6   35   11 o   16.998   4.4702  -0.4270   2.4980   5.7521   3.7993  -5.1322   3.3154   23.376   7.3201   10.620   5.1328 12.75606 8.940336 
1 1 1    6   35   12 o   24.075   4.9107   6.1496   2.5404   7.8356   3.6637   4.5885   3.5255   26.859   6.8082   21.290   7.0787 5.569366 9.821372 
1 1 1    6   35   13 o   49.650   3.0928   25.296   3.0511   23.738   4.4888   26.635   4.1598   48.152   4.6611   51.148   4.0665 -2.995983 6.185630 
1 1 1    6   35   14 o   40.215   4.0094   16.740   3.1749   17.079   4.9593   16.504   4.1327   40.434   6.1326   39.996   5.1664 0.4377327 8.018755 
1 1 1    6   35   15 o   58.056   3.2543   34.283   3.6940   36.001   5.9382   33.199   4.7180   59.090   5.0247   57.021   4.1370 2.068951 6.508687 
1 1 1    6   35   16 o  113.434   3.1205  131.816   7.0756  126.010   9.9117  137.850   10.104  110.851   4.4707  116.016   4.3545 -5.165154 6.240944 
1 1 1    6   35   17 o   71.510   3.0277   52.506   4.2658   52.902   5.5891   51.954   6.6024   71.990   3.8818   71.030   4.6476 0.9600372 6.055466 
1 1 1    6   35   18 o   88.322   2.8595   80.415   4.9715   83.666   6.5630   76.037   7.6153   90.631   3.6207   86.013   4.4268 4.617867 5.718959 
1 1 1    6   35   19 o   37.931   4.6744   14.198   3.3195   24.683   5.5459   8.3442   4.1438   48.535   5.7133   27.327   7.4000 21.20866 9.348880 
1 1 1    6   35   20 o   82.941   2.9086   69.780   4.7511   65.663   6.1316   75.966   7.5160   80.070   3.8289   85.812   4.3794 -5.741898 5.817125 
1 1 1    6   35   21 o   36.102   4.3006   14.464   2.9214   16.365   3.8424   11.860   4.4975   39.674   4.8424   32.531   7.1086 7.143158 8.601213 
1 1 1    6   35   22 o   43.817   3.7700   21.299   3.0907   24.964   3.9928   15.820   4.8817   49.237   4.0546   38.396   6.3571 10.84130 7.540022 
1 1 1    6   35   23 o   81.759   2.9328   69.006   4.7055   68.265   6.0840   70.110   7.4230   81.476   3.7336   82.042   4.5239 -0.5661545 5.865663 
1 1 1    6   35   24 f   57.245   3.2735   34.918   3.6299   37.304   4.7009   31.395   5.7125   60.077   3.9124   54.412   5.2493 5.665192 6.546907 
1 1 1    6   35   25 o   37.721   3.6900   14.615   2.7337   11.616   3.5380   19.057   4.3063   33.017   5.3578   42.425   5.0752 -9.407429 7.379986 
1 1 1    6   35   26 o   28.010   4.8316   9.0543   2.6889   8.1910   3.8725   9.8581   3.7366   26.562   7.1362   29.458   6.5157 -2.896063 9.663270 
1 1 1    6   35   27 o   74.245   3.7610   58.399   5.5046   64.534   8.6902   54.288   7.1138   77.136   5.6331   71.354   4.9849 5.781799 7.521978 
1 1 1    6   35   28 o   38.037   4.2481   16.627   3.0056   20.392   4.0677   12.100   4.4604   43.908   4.6321   32.167   7.1224 11.74101 8.496158 
1 1 1    6   35   29 o   17.847   4.5009   3.3117   2.1593   4.6602   2.6108   0.3917   3.8418   20.274   6.0129   15.420   6.6991 4.853680 9.001861 
1 1 1    6   35   30 o   50.673   4.2610   28.539   4.2962   32.642   6.2798   24.930   5.8903   54.290   5.7836   47.056   6.2588 7.234318 8.521903 
1 1 1    6   35   31 o   42.615   6.8308   25.551   5.4122   27.113   6.4238   21.728   10.048   48.514   6.6206   36.716   11.950 11.79726 13.66157 
1 1 1    6   35   32 o   35.784   3.7377   13.864   2.5986   13.219   3.2800   14.951   4.2588   35.029   4.6819   36.540   5.8275 -1.511227 7.475324 
1 1 1    6   35   33 o   30.888   4.4212   11.225   2.6321   10.988   3.6132   11.492   3.8420   30.637   6.1133   31.140   6.3886 -0.5029545 8.842361 
1 1 1    6   35   34 o   50.665   3.5445   28.244   3.5692   25.680   4.7349   31.619   5.4316   48.127   4.9192   53.203   5.1046 -5.075783 7.089083 
1 1 1    6   35   35 o   22.581   6.1860   6.0401   3.1886   5.9350   3.4012   6.8031   9.1613   21.817   6.9397   23.345   10.243 -1.528322 12.37209 
1 1 1    6   35   36 o   18.019   5.2059   3.5776   2.6068   4.3729   2.7181  -5.5347   9.2009   18.886   6.2155   17.151   8.3529 1.734806 10.41172 
1 1 1    6   35   37 o   19.895   6.3028   4.9366   2.8077   4.9366   2.8077  ?   ?    19.895   6.3028  ?   ?       ?      ? 
1 1 1    6   35   38 o   25.936   5.4393   10.076   3.2250   6.7451   5.3422   11.986   4.0453   21.505   8.4694   30.366   6.8273 -8.860277 10.87852 
1 1 1    6   36    0 o   48.160   3.7134   24.293   4.9530   24.293   4.9530   24.293   4.9530   48.160   5.2516   48.160   5.2516 -0.000000 0.000000 
1 1 1    6   36    1 o   38.979   4.0228   15.694   3.1238   17.078   4.3877   14.271   4.4482   40.787   5.3788   37.171   5.9835 3.616718 8.045696 
1 1 1    6   36    2 o  108.970   2.6369  120.279   5.7449  116.304   8.1027  124.297   8.1465  107.140   3.7814  110.801   3.6762 -3.660240 5.273832 
1 1 1    6   36    3 o   47.674   3.4454   23.303   3.2505   22.684   4.9297   23.779   4.3235   47.032   5.2408   48.316   4.4742 -1.284260 6.890899 
1 1 1    6   36    4 o   66.177   3.5260   46.415   4.4088   50.679   5.5698   39.261   7.2145   70.677   3.9403   61.678   5.8485 8.998898 7.052051 
1 1 1    6   36    5 o   50.036   3.5194   25.436   3.4580   26.611   5.4835   24.660   4.4558   50.890   5.3876   49.182   4.5299 1.707890 7.038901 
1 1 1    6   36    6 o   75.852   3.1587   59.013   4.6775   56.855   7.3913   60.455   6.0412   74.521   4.9592   77.183   3.9135 -2.662270 6.317373 
1 1 1    6   36    7 o   58.205   3.4343   34.395   3.8737   35.798   6.3648   33.570   4.8821   58.984   5.3953   57.427   4.2507 1.557594 6.868621 
1 1 1    6   36    8 o   64.158   3.2995   43.523   4.0609   35.747   6.3529   48.896   5.2807   58.909   5.3922   69.407   3.8041 -10.49871 6.598991 
1 1 1    6   36    9 o   59.786   3.0275   36.467   3.6193   37.307   5.1182   35.626   5.1188   60.489   4.2307   59.083   4.3319 1.406136 6.055068 
1 1 1    6   36   10 f   68.935   3.2219   49.786   4.2992   43.392   6.7229   54.209   5.5920   64.865   5.1822   73.006   3.8299 -8.140259 6.443840 
1 1 1    6   36   11 o   55.762   3.7206   31.923   4.1350   34.958   6.1637   29.440   5.5760   58.142   5.3005   53.382   5.2227 4.759918 7.441247 
1 1 1    6   36   12 o   75.820   3.2696   58.989   4.9561   61.305   7.0679   56.749   6.9514   77.306   4.5714   74.334   4.6758 2.971672 6.539167 
1 1 1    6   36   13 o   20.533   5.1593   3.2591   3.0066  -0.9283   4.3891   6.9613   4.1270   15.832   7.0060   25.233   7.5755 -9.401723 10.31853 
1 1 1    6   36   14 o   83.945   2.9880   72.231   4.9410   72.468   6.4630   71.898   7.6649   84.287   3.8339   83.603   4.5842 0.6847076 5.976063 
1 1 1    6   36   15 o   49.784   3.8512   24.581   3.6714   21.799   4.4857   30.226   6.3901   45.920   4.8842   53.647   5.9557 -7.726955 7.702330 
1 1 1    6   36   16 o   21.778   4.9798   5.0016   2.4903   4.2398   3.5272   5.7587   3.5165   20.526   7.0759   23.029   7.0088 -2.503487 9.959511 
1 1 1    6   36   17 o   65.758   3.0617   44.111   3.9898   41.842   5.2459   47.225   6.1451   63.861   4.1073   67.655   4.5415 -3.793728 6.123328 
1 1 1    6   36   18 o   44.724   4.4964   19.585   3.7293   31.441   6.4074   13.510   4.5862   54.511   5.8772   34.937   6.8064 19.57370 8.992724 
1 1 1    6   36   19 o   27.812   4.6407   8.7817   2.6755   11.598   3.6085   5.3436   3.9872   33.234   5.4288   22.390   7.5280 10.84410 9.281303 
1 1 1    6   36   20 o   58.453   4.1250   37.478   4.6157   30.763   7.2084   42.144   6.0091   53.275   6.7653   63.632   4.7218 -10.35695 8.250086 
1 1 1    6   36   21 o   47.626   3.5291   23.776   3.3567   22.806   4.5989   24.882   4.9106   46.615   4.9328   48.636   5.0483 -2.020458 7.058240 
1 1 1    6   36   22 o   24.074   5.1328   6.6294   2.6713   6.8997   3.5771   6.2886   4.0164   24.590   6.9598   23.558   7.5461 1.032343 10.26563 
1 1 1    6   36   23 o   45.273   3.5957   21.562   3.1907   20.993   4.1034   22.434   5.0742   44.758   4.5840   45.788   5.5410 -1.030376 7.191396 
1 1 1    6   36   24 o   53.624   3.2042   29.536   3.3961   24.242   4.4866   36.638   5.1969   48.031   4.6704   59.216   4.3881 -11.18465 6.408446 
1 1 1    6   36   25 o   32.561   4.3503   11.955   2.7466   13.374   3.7565   10.325   4.0262   35.283   5.3234   29.840   6.8821 5.443279 8.700639 
1 1 1    6   36   26 o   45.435   3.4621   21.638   3.1216   18.612   4.1500   25.580   4.7374   41.792   4.9650   49.078   4.8264 -7.286129 6.924259 
1 1 1    6   36   27 o   15.281   4.5218   1.0935   2.3220   0.6648   3.4281   1.4569   3.1563   15.042   6.4263   15.520   6.3633 -0.4778633 9.043693 
1 1 1    6   36   28 o   63.611   3.6156   42.537   4.2360   40.677   5.0498   46.954   7.7817   62.211   4.0586   65.011   5.9848 -2.800129 7.231236 
1 1 1    6   36   29 o   42.294   3.9050   19.788   3.0992   19.999   3.8115   19.375   5.3244   43.345   4.3967   41.244   6.4547 2.101181 7.809915 
1 1 1    6   36   30 o   25.493   6.0487   8.2160   3.0403   8.4936   3.2127   5.8351   9.4072   27.005   6.0930   23.980   10.451 3.025303 12.09742 
1 1 1    6   36   31 o   30.210   5.9584   13.046   3.3571   13.782   3.5633   7.2336   10.013   35.544   5.0125   24.876   10.811 10.66762 11.91686 
1 1 1    6   36   32 o   33.501   11.965   0.0000   0.0000  ?   ?    20.018   10.162  ?   ?    33.501   11.965      ?      ? 
1 1 1    6   36   33 o   25.412   6.7847   5.7805   4.0088   2.4408   4.4656   19.644   9.0985   17.519   7.4034   33.305   11.372 -15.78576 13.56936 
1 1 1    6   36   34 o   16.911   5.2193   1.9365   2.5950   2.2976   2.7677  -0.6880   7.4615   15.635   6.1120   18.186   8.4623 -2.550850 10.43870 
1 1 1    6   36   35 o   33.704   6.1820   11.979   3.3116   9.3318   3.5997   26.563   8.4487   27.007   6.6904   40.401   10.397 -13.39362 12.36393 
1 1 1    6   36   36 o   26.644   6.2337   9.6112   3.0649   9.2607   3.2294   12.791   9.7271   27.515   6.0331   25.772   10.910 1.743444 12.46737 
1 1 1    6   36   37 o   25.261   4.7808   8.5417   2.4424   8.9192   3.0941   7.9175   3.9785   26.809   5.9287   23.714   7.5017 3.095219 9.561646 
1 1 1    6   37    0 o   24.169   8.0262   9.1119   6.1145   9.1119   6.1145   9.1119   6.1145   24.169   11.351   24.169   11.351 -0.000000 0.000000 
1 1 1    6   37    1 o   46.672   3.4393   22.374   3.2094   21.868   4.5529   22.874   4.5249   46.129   4.9350   47.215   4.7918 -1.085587 6.878608 
1 1 1    6   37    2 o   96.785   2.6921   95.229   5.2098   92.456   7.3362   98.050   7.3997   95.347   3.8471   98.223   3.7668 -2.875908 5.384160 
1 1 1    6   37    3 o   60.454   3.9639   39.382   4.4111   42.307   5.4185   33.633   7.5958   64.383   4.2080   56.526   6.7189 7.856964 7.927824 
1 1 1    6   37    4 o   26.536   5.4819   7.7998   3.0419   6.9618   5.1093   8.2600   3.7859   25.620   8.5216   27.453   6.8982 -1.833403 10.96372 
1 1 1    6   37    5 o   43.196   4.1972   17.659   3.4416   25.934   6.1685   13.919   4.1471   49.786   6.1950   36.606   5.6645 13.17987 8.394316 
1 1 1    6   37    6 o   70.049   3.1189   49.804   4.2867   52.438   6.8238   48.086   5.5096   71.426   4.7768   68.673   4.0115 2.753059 6.237803 
1 1 1    6   37    7 o   69.397   3.3003   48.560   4.4226   52.869   7.4004   46.166   5.5160   71.541   5.1721   67.252   4.1010 4.289589 6.600643 
1 1 1    6   37    8 o   36.542   4.4343   12.904   3.0369   20.827   5.2072   8.8197   3.7386   44.699   5.8247   28.384   6.6878 16.31491 8.868660 
1 1 1    6   37    9 o   95.161   3.8895   90.207   6.1388  101.273   13.341   87.235   6.9144   97.749   6.8239   92.573   3.7346 5.175987 7.779013 
1 1 1    6   37   10 o  118.671   2.9616  144.519   6.8145  142.613   11.034  145.694   8.6643  117.690   4.6878  119.651   3.6206 -1.960854 5.923198 
1 1 1    6   37   11 o   48.909   4.2667   24.961   4.1582   22.854   5.6036   27.544   6.2033   46.638   6.0075   51.179   6.0603 -4.540684 8.533368 
1 1 1    6   37   12 o   75.940   3.3717   55.964   4.7691   50.365   5.6680   69.538   8.8252   70.161   4.0392   81.718   5.3998 -11.55666 6.743382 
1 1 1    6   37   13 o   85.470   3.4203   73.539   5.3239   70.847   6.2901   80.337   9.9970   83.326   3.7744   87.614   5.7051 -4.288086 6.840633 
1 1 1    6   37   14 o   23.863   5.0288   5.5394   2.8944   1.4554   3.9321   10.369   4.2761   17.239   7.0909   30.486   7.1327 -13.24731 10.05767 
1 1 1    6   37   15 o   26.639   4.9234   7.9180   2.6513   7.3822   3.6402   8.5233   3.8691   25.704   6.9247   27.574   7.0007 -1.869743 9.846893 
1 1 1    6   37   16 o   96.513   2.6306   95.079   5.0711   89.772   6.9677  101.057   7.3945   93.657   3.7198   99.369   3.7208 -5.711884 5.261257 
1 1 1    6   37   17 o   85.462   3.3513   75.592   5.6996   78.831   8.5630   73.016   7.6372   86.972   4.9228   83.952   4.5486 3.020454 6.702537 
1 1 1    6   37   18 o   74.183   3.4203   56.994   5.0522   64.082   7.5572   51.267   6.7935   78.324   4.8243   70.041   4.8497 8.283722 6.840544 
1 1 1    6   37   19 o   30.044   4.6644   10.016   2.7075   9.0331   3.5685   11.350   4.1565   28.369   6.4358   31.718   6.7534 -3.348951 9.328898 
1 1 1    6   37   20 o   51.652   3.4094   27.919   3.4934   27.075   4.6266   29.038   5.3280   50.888   4.5459   52.416   5.0824 -1.527996 6.818817 
1 1 1    6   37   21 o   32.397   4.5009   11.987   2.8193   14.646   3.8434   8.8910   4.1480   37.152   5.1726   27.642   7.3672 9.509718 9.001760 
1 1 1    6   37   22 o   16.219   4.8272   0.9673   2.7104   2.1467   3.5484  -0.6845   4.1994   17.155   6.8558   15.283   6.7976 1.871725 9.654490 
1 1 1    6   37   23 o   23.827   4.8990   5.4329   2.6744   1.9535   3.3748   11.307   4.3849   16.558   6.6572   31.095   7.1889 -14.53768 9.797902 
1 1 1    6   37   24 o   68.154   3.1358   49.573   4.1688   52.768   5.4554   45.089   6.4631   71.264   3.8276   65.044   4.9682 6.220734 6.271663 
1 1 1    6   37   25 o   21.481   4.9551   5.2260   2.4497   4.6102   3.3817   5.9059   3.5534   20.393   6.9328   22.570   7.0815 -2.177750 9.910206 
1 1 1    6   37   26 o   65.267   3.6881   47.857   4.4232   51.622   5.4541   40.623   7.5603   70.271   3.8808   60.263   6.2728 10.00826 7.376197 
1 1 1    6   37   27 o   21.231   7.3228   5.2177   3.7780   5.2177   3.7780  ?   ?    21.231   7.3228  ?   ?       ?      ? 
1 1 1    6   37   28 f   20.292   6.2047   2.1535   3.3798   1.3092   3.6542   7.1499   8.8894   15.877   6.7026   24.708   10.443 -8.830708 12.40932 
1 1 1    6   37   29 o   39.781   6.6590   20.928   4.4718   20.733   4.9846   21.730   10.123   43.064   5.7874   36.497   11.995 6.566597 13.31800 
1 1 1    6   37   30 o   54.487   5.6121   36.363   4.7465   36.265   5.3817   36.707   10.070   57.882   4.6489   51.092   10.216 6.789467 11.22426 
1 1 1    6   37   31 o   14.508   4.9919  -0.3161   1.6987  -0.2763   1.7310  -1.3534   8.8382   9.9514   4.4023   19.064   8.9608 -9.112469 9.983825 
1 1 1    6   37   32 o   8.8083   2.9699  -2.0283   1.3762  -1.8669   1.7082  -2.3266   2.3228   8.1140   3.8616   9.5026   4.5132 -1.388554 5.939744 
1 1 1    6   37   33 o   21.282   4.7494   5.7404   2.2720   6.1815   2.9761   5.1243   3.5176   22.328   6.3575   20.236   7.0576 2.091059 9.498844 
1 1 1    6   37   34 o   20.989   5.5154   6.0213   3.2490   3.1037   5.6016   7.5004   3.9884   18.527   8.0697   23.452   7.5206 -4.924471 11.03080 
1 1 1    6   37   35 o   13.523   4.4730  -1.2515   2.5650  -0.7632   5.2606  -1.4038   2.9379   15.503   7.1720   11.542   5.3472 3.961156 8.945985 
1 1 1    6   38    0 o   43.149   6.1378   21.423   6.6477   21.423   6.6477   21.423   6.6477   43.149   8.6802   43.149   8.6802 -0.000000 0.000000 
1 1 1    6   38    1 o   24.235   6.2699   5.0757   4.1932   1.3591   5.8732   8.9398   5.9886   20.105   8.4930   28.364   9.2258 -8.259113 12.53975 
1 1 1    6   38    2 o   31.581   6.0318   11.378   3.9483   13.369   5.4925   9.2491   5.6796   34.463   8.0971   28.699   8.9426 5.763680 12.06369 
1 1 1    6   38    3 o   44.643   5.7299   22.063   4.9266   21.487   7.5649   22.486   6.4921   43.398   9.0161   45.888   7.0737 -2.490906 11.45981 
1 1 1    6   38    4 o   33.305   6.3005   10.649   3.9486   18.817   7.7474   7.7830   4.5894   40.121   9.7392   26.489   7.9960 13.63264 12.60108 
1 1 1    6   38    5 o   47.106   3.4558   22.879   3.2480   23.679   4.7921   22.198   4.4174   47.828   5.0096   46.385   4.7617 1.443840 6.911602 
1 1 1    6   38    6 o   28.853   4.6810   9.3361   2.6657   7.1239   3.9187   11.241   3.6367   25.386   7.3169   32.319   5.8402 -6.933107 9.361913 
1 1 1    6   38    7 o   18.332   5.2327   2.0226   2.9630   1.6456   4.2323   2.3849   4.1495   17.971   7.3684   18.693   7.4318 -0.7217369 10.46541 
1 1 1    6   38    8 o   48.385   3.5274   24.284   3.3967   24.774   4.6133   23.704   5.0199   49.009   4.7065   47.760   5.2553 1.249268 7.054728 
1 1 1    6   38    9 o   46.872   4.1256   21.200   3.6280   18.080   4.3193   28.676   6.6855   41.722   5.1763   52.023   6.4256 -10.30096 8.251192 
1 1 1    6   38   10 o   38.560   4.4986   15.536   3.4314   14.194   4.4697   17.462   5.3547   36.656   6.0969   40.465   6.6164 -3.809521 8.997177 
1 1 1    6   38   11 o   24.639   5.1430   6.7460   2.7061   6.8543   3.8646   6.6417   3.7906   24.816   7.3030   24.462   7.2433 0.3540535 10.28591 
1 1 1    6   38   12 o   40.415   4.5491   18.132   3.3725   16.097   5.5815   19.302   4.2324   37.765   7.6569   43.065   4.9141 -5.299969 9.098130 
1 1 1    6   38   13 o   41.545   4.5772   18.370   3.7914   20.197   5.6250   16.848   5.1325   43.426   6.4765   39.665   6.4698 3.761017 9.154414 
1 1 1    6   38   14 o   63.787   3.4334   42.114   4.2857   43.552   6.8440   41.187   5.4968   64.430   5.3112   63.144   4.3526 1.285793 6.866868 
1 1 1    6   38   15 o   31.606   5.1423   12.167   3.2781   7.0824   5.3503   15.223   4.1478   25.247   8.7137   37.964   5.4628 -12.71678 10.28452 
1 1 1    6   38   16 o   95.280   2.9166   94.765   5.4857   87.443   8.2427  100.586   7.3498   91.646   4.4970   98.914   3.7152 -7.268364 5.833196 
1 1 1    6   38   17 o   29.059   5.2263   10.554   3.4627   3.5307   5.7394   14.573   4.3420   21.291   8.6315   36.826   5.8952 -15.53502 10.45253 
1 1 1    6   38   18 o   58.966   3.2823   36.070   3.8227   34.113   4.9750   38.891   5.9731   57.201   4.3487   60.731   4.9177 -3.529434 6.564668 
1 1 1    6   38   19 o   35.595   4.3922   13.789   3.0470   12.117   4.0804   15.897   4.5811   32.852   6.4399   38.338   5.9745 -5.486275 8.784457 
1 1 1    6   38   20 o   26.306   7.1732   6.0501   4.9784   3.1052   5.8858   13.453   9.3321   20.874   8.6408   31.738   11.452 -10.86439 14.34647 
1 1 1    6   38   21 o   40.862   5.9783   20.888   3.8500   21.468   4.2984   18.534   8.6573   45.006   4.7754   36.718   10.962 8.287514 11.95667 
1 1 1    6   38   22 o   45.163   6.2276   21.421   3.9576   19.958   4.2614   30.596   10.674   43.300   4.9207   47.025   11.442 -3.724781 12.45511 
1 1 1    6   38   23 o   19.779   5.8412   3.1316   3.2592   4.0293   3.4841  -3.1558   9.2208   19.538   7.0028   20.020   9.3508 -0.4820652 11.68230 
1 1 1    6   38   24 o   39.289   5.2053   16.683   4.0902   16.683   4.0902  ?   ?    39.289   5.2053  ?   ?       ?      ? 
1 1 1    6   38   25 o   12.900   5.8644  -1.2147   3.3089  -1.2147   3.3089  ?   ?    12.900   5.8644  ?   ?       ?      ? 
1 1 1    6   38   26 o   31.908   5.8967   15.918   4.2999   18.875   4.7538   2.6122   10.084   41.160   5.7748   22.656   10.283 18.50454 11.79339 
1 1 1    6   38   27 o   22.805   6.1152   6.2097   3.5512   6.7460   3.9530   3.9657   8.0852   23.448   7.4838   22.162   9.6734 1.286266 12.23035 
1 1 1    6   38   28 o   17.246   4.7790   2.7645   2.3920   2.7972   3.2152   2.7239   3.5797   17.105   6.6078   17.388   6.9059 -0.2825871 9.557966 
1 1 1    6   38   29 o   18.772   5.7525   2.7632   3.0170   3.0892   3.1900   0.0000   9.2870   17.346   6.6128   20.198   9.4147 -2.851328 11.50505 
1 1 1    6   38   30 o   34.883   4.2947   14.147   2.9150   12.251   3.8874   16.583   4.4060   31.877   6.3223   37.890   5.8142 -6.013418 8.589328 
1 1 1    6   38   31 o   33.318   4.2997   12.889   2.6878   12.491   3.3571   13.600   4.4858   33.537   5.0051   33.100   6.9927 0.4377556 8.599307 
1 1 1    6   38   32 o   35.873   4.3665   15.501   2.8190   15.443   3.4208   15.622   4.9761   37.278   4.5883   34.468   7.4305 2.810436 8.732918 
1 1 1    6   38   33 o   71.882   3.0513   53.790   4.2673   43.348   5.3472   72.106   7.0817   62.879   4.2519   80.885   4.3776 -18.00545 6.102658 
1 1 1    6   38   34 o   15.647   4.6544   1.9719   2.4867   2.8143   3.0781   0.3890   4.2194   16.315   6.4277   14.979   6.7335 1.335619 9.308897 
1 1 1    6   39    0 o   51.739   3.5939   28.037   5.1665   28.037   5.1665   28.037   5.1665   51.739   5.0826   51.739   5.0826 -0.000000 0.000000 
1 1 1    6   39    1 o   17.404   4.9023   1.9533   2.5473   2.4770   3.8478   1.5446   3.3987   18.337   7.1986   16.471   6.6566 1.866125 9.804568 
1 1 1    6   39    2 o   63.224   4.6747   41.724   5.0224   40.917   5.7421   44.351   10.361   62.981   4.5586   63.467   8.1629 -0.4854317 9.349482 
1 1 1    6   39    3 o   21.170   5.7051   3.9231   3.3526   3.8802   4.8919   3.9611   4.6038   21.261   8.1645   21.079   7.9709 0.1819305 11.41025 
1 1 1    6   39    4 o   47.123   5.2518   23.827   4.3305   23.082   5.1007   25.751   8.1955   46.964   5.4304   47.283   8.9909 -0.3190422 10.50357 
1 1 1    6   39    5 o   30.128   6.4894   8.4627   4.0294   5.3197   4.7221   16.880   7.7278   22.856   8.1565   37.400   10.096 -14.54387 12.97884 
1 1 1    6   39    6 o   25.760   8.1139   7.4475   4.6589   7.4475   4.6589  ?   ?    25.760   8.1139  ?   ?       ?      ? 
1 1 1    6   39    7 o   23.416   6.0030  -3.3951   3.2614  -6.7823   3.5257   16.686   8.5847   10.186   5.0101   36.647   10.911 -26.46111 12.00591 
1 1 1    6   39    8 o   29.213   6.6938   5.3312   3.8666   2.1851   4.2607   20.014   9.2045   18.470   7.4577   39.955   11.118 -21.48544 13.38757 
1 1 1    6   39    9 o   20.792   5.9235   2.1535   3.3128   0.8897   3.7880   6.2636   6.8312   16.301   6.8502   25.282   9.6656 -8.980452 11.84690 
1 1 1    6   39   10 o   38.784   5.3381   16.933   3.6959   17.166   4.4052   16.377   6.7917   40.400   5.4520   37.168   9.1790 3.232075 10.67612 
1 1 1    6   39   11 o   26.875   6.0551   7.7853   3.3823   7.0721   3.9722   9.6657   6.4499   25.037   7.4150   28.713   9.5746 -3.675903 12.11013 
1 1 1    6   39   12 o   27.610   5.6659   7.2534   3.2189   4.4060   3.8306   14.095   5.9378   20.735   7.3516   34.485   8.6233 -13.74985 11.33173 
1 1 1    6   39   13 o   20.787   5.5844   4.1319   2.9484   4.6655   3.3341   2.2177   6.3148   20.787   6.8838   20.788   8.7952 -0.1363754E-02 11.16881 
1 1 1    6   39   14 o   66.560   4.4990   43.997   4.8143   41.284   5.3400   55.779   11.127   63.045   4.2351   70.075   7.9391 -7.030327 8.998070 
1 1 1    6   39   15 o   33.700   6.8720   14.658   4.6983   15.475   5.4574   12.317   9.2345   36.452   7.7216   30.947   11.370 5.505960 13.74409 
1 1 1    6   39   16 o   79.187   4.6723   62.812   6.8248   53.965   8.0145   86.153   13.018   70.921   5.6503   87.453   7.4428 -16.53137 9.344583 
1 1 1    6   39   17 o   28.994   6.7078   10.285   4.2799   10.477   5.0515   9.7965   8.0576   29.583   8.2378   28.406   10.588 1.176826 13.41555 
1 1 1    6   39   18 o   63.128   5.4118   44.598   6.1749   43.154   7.3066   48.207   11.551   63.105   5.7892   63.152   9.1452 -0.4685974E-01 10.82361 
1 1 1    6   39   19 o   71.175   4.5242   51.514   5.0115   48.809   5.5175   64.266   11.980   68.395   4.0336   73.955   8.0995 -5.560799 9.048324 
1 1 1    6   39   20 o   47.229   6.5520   29.464   4.3619   30.395   4.7592   24.575   10.906   53.745   4.4275   40.712   12.333 13.03296 13.10396 
1 1 1    6   39   21 o   47.957   3.6012   24.566   3.4410   23.617   4.6365   25.731   5.1342   47.031   4.9292   48.883   5.2515 -1.851902 7.202443 
1 1 1    6   39   22 o   48.390   3.6559   25.146   3.5270   23.405   4.7627   27.260   5.2484   46.587   5.1116   50.193   5.2282 -3.606022 7.311781 
1 1 1    6   39   23 o   57.475   4.1240   36.890   4.6509   38.349   6.1222   34.898   7.1521   59.453   5.1488   55.497   6.4437 3.955902 8.248081 
1 1 1    6   39   24 o   24.506   5.2830   7.4083   2.8319   6.7891   4.2536   7.9013   3.7953   23.523   7.7754   25.490   7.1544 -1.967009 10.56606 
1 1 1    6   39   25 o   29.106   5.3113   10.510   3.1134   10.712   4.2736   10.282   4.5449   29.587   7.2655   28.625   7.7492 0.9616413 10.62251 
1 1 1    6   39   26 o   63.066   3.3644   43.630   4.1278   46.487   5.3896   39.576   6.4200   66.239   4.0683   59.893   5.3596 6.346645 6.728731 
1 1 1    6   39   27 o   43.624   3.7385   20.553   3.1965   18.327   4.0605   24.180   5.1835   40.859   4.9689   46.389   5.5870 -5.530651 7.476958 
1 1 1    6   39   28 o   27.355   6.5781   9.3748   3.6730   7.9233   4.1090   15.146   8.1930   24.613   7.5936   30.097   10.743 -5.483461 13.15617 
1 1 1    6   39   29 o   52.209   3.8102   30.805   3.9708   31.274   5.4863   30.289   5.7545   52.841   5.1914   51.577   5.5786 1.263966 7.620451 
1 1 1    6   39   30 o   36.228   4.0763   15.119   2.9409   13.815   3.9460   16.749   4.4110   34.530   5.7139   37.927   5.8151 -3.396824 8.152580 
1 1 1    6   39   31 o   22.898   4.8546   6.7192   2.3699   6.0287   3.0872   7.7099   3.6978   21.715   6.5587   24.081   7.1590 -2.366314 9.709170 
1 1 1    6   39   32 f   36.472   4.4130   15.612   3.0124   14.228   3.7169   18.261   5.1422   35.186   5.2818   37.757   7.0711 -2.571075 8.825991 
1 1 1    6   39   33 o   32.299   4.4690   13.206   2.7369   13.743   3.4934   12.354   4.4039   34.498   5.0633   30.100   7.3655 4.397684 8.937935 
1 1 1    6   40    0 o   12.988   5.8099   1.2562   4.4631   1.2562   4.4631   1.2562   4.4631   12.988   8.2164   12.988   8.2164 -0.000000 0.000000 
1 1 1    6   40    1 f   63.273   4.7341   40.552   5.5328   36.672   6.5419   50.299   10.369   59.000   5.5440   67.546   7.6754 -8.545372 9.468195 
1 1 1    6   40    2 o   59.639   3.4402   36.522   4.0732   41.697   6.2341   32.667   5.3805   63.243   4.9287   56.035   4.8010 7.207188 6.880500 
1 1 1    6   40    3 o   62.227   3.6171   39.813   4.4545   48.783   6.7794   32.999   5.9091   68.372   4.9577   56.082   5.2683 12.28985 7.234222 
1 1 1    6   40    4 o   59.682   4.0219   37.466   4.7817   35.159   6.4227   40.335   7.1622   57.704   5.5652   61.660   5.8078 -3.956303 8.043785 
1 1 1    6   40    5 o   70.049   3.7511   51.882   5.2210   54.771   7.1359   48.554   7.6590   72.396   4.9284   67.702   5.6564 4.693886 7.502264 
1 1 1    6   40    6 o   37.115   6.4139   16.726   4.6091   15.202   7.7561   17.557   5.7308   34.905   10.366   39.325   7.5560 -4.420502 12.82787 
1 1 1    6   40    7 o   22.021   5.2750   4.2419   3.4117  -2.9420   5.3180   9.2667   4.4476   15.720   7.2490   28.321   7.6652 -12.60085 10.55003 
1 1 1    6   40    8 o   95.336   2.7998   93.564   5.3318   88.519   7.3295   99.235   7.7703   92.615   3.9570   98.057   3.9621 -5.442223 5.599659 
1 1 1    6   40    9 o   29.871   5.2402   10.364   3.1637   7.9423   4.4997   12.731   4.4490   26.165   7.9213   33.577   6.8622 -7.411982 10.48034 
1 1 1    6   40   10 o   52.006   3.5041   28.077   3.5960   22.409   4.8127   35.243   5.4107   45.995   5.2317   58.016   4.6631 -12.02127 7.008270 
1 1 1    6   40   11 o   15.369   4.5724   0.0926   2.5741   2.7680   3.5434  -2.8970   3.7456   17.994   6.9398   12.744   5.9553 5.249867 9.144760 
1 1 1    6   40   12 o   80.567   2.7984   67.047   4.5030   62.831   6.1963   71.765   6.5552   77.876   3.9783   83.258   3.9367 -5.382507 5.596848 
1 1 1    6   40   13 o   54.154   3.1950   30.677   3.4545   28.345   4.8239   33.132   4.9492   51.977   4.6405   56.332   4.3929 -4.355259 6.389926 
1 1 1    6   40   14 o   66.873   3.2310   45.187   4.2335   38.607   5.3687   56.007   6.8840   60.772   4.4171   72.974   4.7167 -12.20264 6.462059 
1 1 1    6   40   15 o   28.135   6.1182   9.6912   3.7880   8.9064   5.4887   10.405   5.2345   27.060   8.8324   29.210   8.4687 -2.150597 12.23642 
1 1 1    6   40   16 o   59.325   3.2326   37.344   3.7627   38.290   4.9165   36.007   5.8461   60.567   4.0587   58.083   5.0325 2.484127 6.465242 
1 1 1    6   40   17 o   60.387   3.2409   38.531   3.8535   38.669   5.0416   38.337   5.9760   60.808   4.1455   59.965   4.9829 0.8430557 6.481809 
1 1 1    6   40   18 o   20.037   4.7878   3.0443   2.5394  -0.2853   3.2555   8.2184   4.0583   13.776   6.0729   26.299   7.4035 -12.52299 9.575613 
1 1 1    6   40   19 o   35.287   5.5101   15.232   3.8379   12.491   5.8619   17.289   5.0774   31.285   8.9271   39.289   6.4617 -8.003731 11.02026 
1 1 1    6   40   20 o   25.989   6.3347   8.6174   3.8620   6.8136   7.7422   9.2149   4.4559   24.590   10.005   27.389   7.7730 -2.798134 12.66932 
1 1 1    6   40   21 o   30.318   8.9808   0.0000   0.0000  ?   ?    12.061   5.8265  ?   ?    30.318   8.9808      ?      ? 
1 1 1    6   40   22 o   36.496   5.7341   17.370   4.1136   13.163   6.5455   20.116   5.2886   30.901   9.5944   42.090   6.2824 -11.18959 11.46825 
1 1 1    6   40   23 o   21.586   5.4787   5.4674   3.0203   4.8070   4.2407   6.1473   4.3027   20.663   7.6857   22.509   7.8099 -1.845991 10.95734 
1 1 1    6   40   24 o   42.894   4.4179   21.064   3.7609   22.124   5.1266   19.829   5.5343   44.459   5.7655   41.329   6.6954 3.129433 8.835705 
1 1 1    6   40   25 o   54.752   3.6716   33.329   3.9758   34.891   5.3456   31.396   5.9479   56.651   4.7179   52.852   5.6270 3.799374 7.343130 
1 1 1    6   40   26 o   24.674   5.3389   7.9411   2.9938   10.090   4.1508   5.6111   4.3220   28.120   7.3129   21.227   7.7805 6.893539 10.67777 
1 1 1    6   40   27 o   28.984   7.8104   13.483   5.9168   10.727   7.1297   19.579   10.605   26.325   9.9297   31.644   12.059 -5.318815 15.62088 
1 1 1    6   40   28 o   38.145   5.3262   20.021   3.8284   12.657   6.0768   24.867   4.9297   29.292   9.2718   46.998   5.2446 -17.70620 10.65235 
1 1 1    6   40   29 o   15.656   4.5335   1.7157   2.5291  -2.7595   4.3748   3.9621   3.0995   13.153   6.2217   18.159   6.5954 -5.005917 9.066961 
1 1 1    6   40   30 o   46.060   4.3087   26.567   3.3601   28.754   4.0575   21.792   5.9945   51.540   3.9363   40.579   7.6659 10.96088 8.617396 
1 1 1    6   40   31 o   36.150   3.9530   14.769   2.7315   11.554   3.4819   19.912   4.4044   30.862   5.8533   41.438   5.3144 -10.57609 7.905974 
1 1 1    6   41    0 o   41.571   6.5637   20.880   6.7304   20.880   6.7304   20.880   6.7304   41.571   9.2825   41.571   9.2825 -0.000000 0.000000 
1 1 1    6   41    1 o   37.331   5.2898   16.169   3.8263   18.121   5.1096   13.676   5.7734   40.871   6.2510   33.791   8.5353 7.079433 10.57954 
1 1 1    6   41    2 o   47.428   4.3223   23.025   3.9857   18.677   4.9835   30.742   6.6395   41.621   5.9868   53.235   6.2360 -11.61410 8.644639 
1 1 1    6   41    3 o   18.839   5.6001   0.3870   3.5427  -2.1979   4.3869   5.2335   6.0068   14.509   6.6463   23.169   9.0150 -8.660520 11.20015 
1 1 1    6   41    4 o   92.113   2.8871   88.125   5.3087   83.079   7.5668   93.017   7.4500   89.389   4.2325   94.836   3.9278 -5.447235 5.774226 
1 1 1    6   41    5 o   54.169   3.5792   30.975   3.8711   28.601   5.3672   33.550   5.5886   51.947   5.1660   56.390   4.9553 -4.442764 7.158429 
1 1 1    6   41    6 o   40.458   4.2435   17.625   3.4052   17.087   4.5101   18.337   5.1934   39.918   5.6492   40.999   6.3336 -1.080929 8.486943 
1 1 1    6   41    7 o   14.901   4.6786  -0.8493   2.8043  -2.0094   3.8061   0.5282   4.1474   13.505   6.1884   16.298   7.0186 -2.792130 9.357131 
1 1 1    6   41    8 o   44.067   4.9149   22.335   4.0222   29.945   5.6812   14.687   5.6953   53.011   5.3585   35.122   8.2409 17.88876 9.829848 
1 1 1    6   41    9 o   62.143   3.7720   42.389   4.5131   34.207   6.8941   48.525   5.9700   56.109   6.1434   68.178   4.3783 -12.06816 7.543942 
1 1 1    6   41   10 o   49.886   3.8118   26.780   3.7660   23.359   5.4212   29.971   5.2355   46.514   5.8275   53.258   4.9152 -6.744026 7.623600 
1 1 1    6   41   11 o   21.018   4.8663   3.3864   2.8640   9.3130   4.2175  -1.6857   3.9016   28.150   7.3951   13.887   6.3276 14.26334 9.732697 
1 1 1    6   41   12 o   58.855   3.4584   37.384   3.9945   31.439   5.8716   42.506   5.4500   54.021   5.4346   63.688   4.2787 -9.667274 6.916803 
1 1 1    6   41   13 o   17.738   4.9455   2.3451   2.7079   0.1163   4.0418   4.1602   3.6475   15.593   6.8224   19.884   7.1613 -4.291559 9.890903 
1 1 1    6   41   14 o   31.407   5.8681   12.581   3.6335   10.205   6.7464   13.552   4.3123   28.287   9.7827   34.527   6.4837 -6.239700 11.73624 
1 1 1    6   41   15 o   54.708   4.1631   32.691   4.4869   32.411   5.8659   33.087   6.9656   54.837   5.3485   54.579   6.3811 0.2581291 8.326161 
1 1 1    6   41   16 o   68.023   3.8088   49.666   5.0157   48.358   6.3226   51.887   8.2383   67.458   4.6864   68.589   6.0056 -1.130623 7.617677 
1 1 1    6   41   17 o   72.531   4.2765   61.431   5.7696   45.125   9.0547   72.576   7.4861   62.393   7.2562   82.668   4.5278 -20.27520 8.552936 
1 1 1    6   41   18 o   25.248   5.4238   6.7574   3.5803   0.3450   4.9322   13.900   5.2053   16.900   7.4594   33.596   7.8756 -16.69618 10.84750 
1 1 1    6   41   19 o   58.758   4.8138   39.638   5.6032   47.035   8.2006   33.161   7.6737   64.364   6.3705   53.152   7.2186 11.21201 9.627626 
1 1 1    6   41   20 o   22.117   5.6701   5.8262   3.2888   4.3075   5.0131   6.9738   4.3577   20.515   8.1647   23.720   7.8699 -3.204414 11.34011 
1 1 1    6   41   21 o   73.442   3.5802   58.795   5.2557   56.371   7.3959   61.267   7.4699   71.808   5.1498   75.075   4.9750 -3.267120 7.160343 
1 1 1    6   41   22 o   29.831   5.7471   11.738   3.7106   7.7853   5.4561   15.139   5.0613   24.544   8.7667   35.119   7.4339 -10.57465 11.49425 
1 1 1    6   41   23 o   32.861   5.3397   13.509   3.6572   19.486   5.3311   8.1945   5.0265   40.836   6.5274   24.885   8.4523 15.95091 10.67931 
1 1 1    6   41   24 o   16.066   4.9658   0.7164   3.1146  -1.4344   4.5902   2.5517   4.2401   14.606   6.7351   17.525   7.2990 -2.918360 9.931617 
1 1 1    6   41   25 o   25.523   5.4963   8.9723   3.3928   4.4971   5.2298   12.225   4.4583   20.106   8.2084   30.940   7.3116 -10.83470 10.99259 
1 1 1    6   41   26 o   23.758   6.7491   4.5005   3.1788   3.1196   3.3490   17.052   10.097   17.365   6.7366   30.151   11.697 -12.78593 13.49824 
1 1 1    6   41   27 o   31.780   4.9078   12.009   2.8909   9.9752   3.5022   16.359   5.1212   28.337   6.3394   35.223   7.4938 -6.885914 9.815525 
1 1 1    6   41   28 o   42.637   4.7529   21.940   3.9889   26.524   6.3700   18.983   5.1161   45.928   6.9347   39.345   6.5016 6.583248 9.505788 
1 1 1    6   41   29 o   15.565   4.5304   2.0620   2.2800   1.5150   3.1732   2.6457   3.2781   14.810   6.2487   16.320   6.5615 -1.510548 9.060857 
1 1 1    6   42    1 o   25.588   6.4151   7.3352   3.9134   8.6598   6.9396   6.7176   4.7387   26.987   9.8622   24.188   8.2068 2.798382 12.83017 
1 1 1    6   42    2 o   35.590   5.5698   15.310   3.9581   10.955   5.9146   18.841   5.3267   29.766   9.0958   41.414   6.4311 -11.64789 11.13969 
1 1 1    6   42    3 o   30.847   5.6075   11.622   3.4721   12.841   4.4392   9.7021   5.5722   33.519   6.8586   28.175   8.8734 5.344206 11.21503 
1 1 1    6   42    4 o   65.722   3.2860   45.858   4.2724   49.019   5.7817   42.056   6.3411   68.529   4.2184   62.915   5.0394 5.614235 6.571947 
1 1 1    6   42    5 o   41.328   4.7612   18.894   3.7401   17.853   4.7297   20.633   6.1104   40.549   5.8320   42.106   7.5276 -1.557339 9.522461 
1 1 1    6   42    6 o   17.315   5.1165   1.3274   3.0428   3.1505   4.2414  -0.6059   4.3677   19.097   7.5384   15.534   6.9201 3.563116 10.23306 
1 1 1    6   42    7 o   41.637   4.7214   19.729   3.7401   20.580   4.8820   18.519   5.8191   43.590   5.5999   39.683   7.6032 3.907375 9.442855 
1 1 1    6   42    8 o   16.919   5.0161   1.2005   2.9163   2.8681   4.1578  -0.4142   4.0915   18.635   7.4297   15.203   6.7413 3.432512 10.03219 
1 1 1    6   42    9 o   21.883   4.7916   4.4885   2.7732  -0.3708   3.8369   9.8038   4.0129   14.800   6.5499   28.966   6.9956 -14.16561 9.583282 
1 1 1    6   42   10 o   50.280   3.5449   27.076   3.5329   23.066   4.9778   31.146   5.0149   46.275   5.3786   54.285   4.6190 -8.010582 7.089762 
1 1 1    6   42   11 f   27.724   4.7292   8.7976   2.8417   4.4277   3.9758   13.362   4.0632   20.462   7.4661   34.986   5.8069 -14.52423 9.458464 
1 1 1    6   42   12 o   29.831   4.9912   10.470   2.9318   10.459   4.0429   10.481   4.2578   29.917   6.8938   29.745   7.2197 0.1716232 9.982467 
1 1 1    6   42   13 o   72.920   3.3921   57.814   4.7965   51.309   7.4750   62.367   6.2537   68.706   5.4398   77.133   4.0538 -8.426811 6.784180 
1 1 1    6   42   14 o   18.155   5.1464   2.5088   2.9777  -0.0354   4.5614   4.3983   3.9308   16.114   7.1351   20.197   7.4184 -4.082987 10.29282 
1 1 1    6   42   15 o   24.001   5.4209   6.9798   2.9439   6.2853   4.0936   7.7237   4.2367   22.912   7.6277   25.089   7.7047 -2.176752 10.84174 
1 1 1    6   42   16 o   15.634   4.7580  -0.0655   2.8585   3.0029   4.0639  -3.0702   4.0215   18.369   7.3384   12.900   6.0582 5.469213 9.516006 
1 1 1    6   42   17 o   25.947   5.5078   8.2292   2.9436   7.8967   3.5444   8.9684   5.2846   25.639   6.7995   26.255   8.6666 -0.6161766 11.01560 
1 1 1    6   42   18 o   19.746   5.2431   3.9540   2.7983   2.6597   3.6429   5.8170   4.3707   17.433   6.9531   22.058   7.8496 -4.624763 10.48627 
1 1 1    6   42   19 o   53.398   3.6647   30.161   3.8456   24.584   4.9490   38.660   6.1095   47.341   5.2270   59.455   5.1379 -12.11480 7.329336 
1 1 1    6   42   20 o   75.389   3.1559   59.114   4.6559   45.061   6.0576   79.401   7.2781   64.509   4.6952   86.269   4.2183 -21.76060 6.311784 
1 1 1    6   42   21 o   38.979   4.7921   18.556   3.4563   19.812   4.3835   16.493   5.6192   42.247   5.1880   35.711   8.0587 6.535770 9.584229 
1 1 1    6   42   22 o   24.248   5.3206   7.2552   2.8193   5.5524   3.5877   10.004   4.5587   21.091   7.1409   27.405   7.8895 -6.314089 10.64125 
1 1 1    6   42   23 o   21.489   5.5456   5.6369   2.9613   5.0577   3.6068   6.8350   5.1874   20.297   7.1399   22.680   8.4875 -2.383205 11.09130 
1 1 1    6   42   24 o   55.769   3.5278   33.218   3.8498   27.895   4.8702   42.083   6.2853   50.210   4.8499   61.328   5.1244 -11.11793 7.055511 
1 1 1    6   42   25 o   29.720   6.9586   11.178   4.2354   7.5571   4.8037   23.824   8.9769   23.074   8.2274   36.365   11.225 -13.29066 13.91719 
1 1 1    6   42   26 o   22.406   5.3595   7.0142   3.2244   2.4983   5.2422   9.7624   4.0895   17.819   7.7833   26.993   7.3701 -9.174355 10.71905 
1 1 1    6   42   27 o   16.203   5.1447   1.0369   3.0764   1.1672   6.2945   0.9959   3.5263   17.676   8.0498   14.729   6.4088 2.947435 10.28940 
1 1 1    6   42   28 o   27.671   5.6267   11.546   3.7741   5.4081   5.5130   16.959   5.1776   20.066   8.3380   35.275   7.5576 -15.20926 11.25341 
1 1 1    6   43    0 o   26.282   7.7186   10.806   5.6875   10.806   5.6875   10.806   5.6875   26.282   10.916   26.282   10.916 -0.000000 0.000000 
1 1 1    6   43    1 o   69.604   4.0050   52.950   5.3095   51.236   8.8474   53.914   6.6375   67.819   6.5228   71.389   4.6489 -3.569832 8.009943 
1 1 1    6   43    2 o   23.206   5.2955   5.6080   3.2854   10.499   4.5264   0.1619   4.7761   29.641   7.5999   16.771   7.3765 12.86996 10.59105 
1 1 1    6   43    3 o   21.337   6.0178   3.6647   3.7965   6.7833   6.2280   1.8207   4.7892   24.423   9.2605   18.251   7.6876 6.171659 12.03555 
1 1 1    6   43    4 o   38.785   5.3473   17.746   4.0070   16.516   6.1261   18.665   5.2972   36.636   8.5152   40.935   6.4703 -4.299461 10.69456 
1 1 1    6   43    5 o   20.134   5.7175   3.1050   3.4790   5.5619   5.5707   1.5340   4.4546   22.753   8.7197   17.516   7.3977 5.236973 11.43502 
1 1 1    6   43    6 o   40.362   5.6306   21.009   4.1381   24.298   5.1075   14.726   7.0599   47.402   5.3874   33.322   9.8889 14.08007 11.26116 
1 1 1    6   43    7 o   20.574   5.4543   4.4181   3.0189   4.4596   3.9699   4.3613   4.6488   20.421   7.4596   20.728   7.9593 -0.3074360 10.90852 
1 1 1    6   43    8 o   98.185   2.8139  100.255   5.5079   91.243   7.4640  111.030   8.1613   93.351   3.9978  103.019   3.9610 -9.668297 5.627807 
1 1 1    6   43    9 f   17.801   5.2236   0.5913   3.2028   5.4354   5.0358  -2.6992   4.1505   22.136   8.3465   13.465   6.2832 8.671015 10.44712 
1 1 1    6   43   10 o   56.058   3.9617   35.915   4.2055   26.839   6.4164   42.751   5.5683   48.608   6.6002   63.508   4.3840 -14.89989 7.923466 
1 1 1    6   43   11 o   24.953   5.7360   7.6775   3.2486   8.0158   5.0300   7.4355   4.2550   25.277   8.4552   24.629   7.7535 0.6480980 11.47199 
1 1 1    6   43   12 o   24.939   6.6363   7.1522   3.8867   9.3172   8.7540   6.6207   4.3377   26.541   10.701   23.337   7.8519 3.204266 13.27256 
1 1 1    6   43   13 o   17.944   4.7162   1.1982   2.7352  -3.8131   3.7195   7.0991   4.0362   11.848   5.6566   24.041   7.5481 -12.19316 9.432418 
1 1 1    6   43   14 o   18.196   5.2719   1.1001   2.8902  -1.0651   3.4136   6.5813   5.4314   13.162   5.9763   23.231   8.6866 -10.06894 10.54381 
1 1 1    6   43   15 o   16.722   4.4744   0.7777   2.6995   5.8400   3.4636  -7.0551   4.3084   22.079   7.0011   11.365   5.5735 10.71330 8.948703 
1 1 1    6   43   16 o   18.431   4.9714   3.4521   2.5674   4.0638   3.4117   2.6533   3.8985   19.186   6.9243   17.677   7.1353 1.508871 9.942810 
1 1 1    6   43   17 o   22.698   5.6173   5.7997   3.0057   4.3984   3.6606   8.6997   5.2660   19.727   7.1673   25.669   8.6513 -5.942450 11.23456 
1 1 1    6   43   18 o   48.341   3.8904   25.529   3.7107   22.086   4.7954   30.667   5.8580   44.488   5.3896   52.195   5.6117 -7.707020 7.780701 
1 1 1    6   43   19 o   18.515   5.1810   3.5496   2.8352   3.1752   3.8801   3.9785   4.1528   17.935   7.1685   19.095   7.4822 -1.159973 10.36201 
1 1 1    6   43   20 o   17.856   5.0951   2.7791   2.8990   0.6803   4.0156   5.0636   4.1895   15.359   6.7596   20.353   7.6254 -4.994344 10.19016 
1 1 1    6   43   21 o   18.222   5.1384   3.3141   2.8579   4.3180   3.9514   2.2129   4.1385   19.388   7.3688   17.055   7.1633 2.332073 10.27679 
1 1 1    6   43   22 o   21.691   5.2572   5.1726   2.9435   1.8542   3.8197   10.025   4.6188   16.202   6.8470   27.179   7.9794 -10.97655 10.51439 
1 1 1    6   43   23 o   12.263   4.0692  -2.0763   2.5181  -2.1466   3.3594  -1.9862   3.8043   11.811   5.5453   12.714   5.9569 -0.9028902 8.138436 
1 1 1    6   43   24 o   21.206   6.3833   3.7168   3.2463   2.4442   3.4573   13.203   9.4388   16.266   6.6629   26.146   10.890 -9.880299 12.76665 
1 1 1    6   43   25 o   27.138   5.3122   10.069   2.9911   10.640   3.9827   9.3312   4.5300   28.579   7.0113   25.696   7.9824 2.883165 10.62433 
1 1 1    6   43   26 o   13.360   4.4623  -2.4476   3.1300  -0.7847   4.5910  -3.8917   4.2784   14.484   6.7002   12.236   5.8955 2.247459 8.924670 
1 1 1    6   44    0 o   62.984   3.7094   42.167   6.5196   42.167   6.5196   42.167   6.5196   62.984   5.2459   62.984   5.2459 -0.000000 0.000000 
1 1 1    6   44    1 o   16.871   5.2669   0.2602   3.5037   1.3267   4.7393  -1.0252   5.2030   17.483   7.5154   16.258   7.3812 1.224741 10.53389 
1 1 1    6   44    2 o   56.112   4.5649   35.056   4.9384   37.977   8.2370   33.417   6.1703   57.092   7.2138   55.133   5.5958 1.958500 9.129745 
1 1 1    6   44    3 o   16.638   5.1324   0.4409   3.2461   2.0518   4.7105  -1.0159   4.4796   18.112   7.6262   15.165   6.8707 2.947051 10.26477 
1 1 1    6   44    4 o   62.956   4.2477   44.421   5.1320   43.329   8.4124   45.069   6.4769   61.343   6.8568   64.568   5.0156 -3.225292 8.495412 
1 1 1    6   44    5 o   18.982   5.6598   2.1013   3.7484   4.4237   5.3997  -0.0589   5.2077   21.055   8.4393   16.909   7.5440 4.145432 11.31965 
1 1 1    6   44    6 o   24.421   6.3857   7.1383   3.8990   8.2795   7.1723   6.6596   4.6454   25.456   9.8619   23.385   8.1148 2.071087 12.77133 
1 1 1    6   44    7 o   16.404   5.4936  -3.4417   4.0944  -1.3466   8.0714  -4.1676   4.7510   19.253   8.8981   13.554   6.4455 5.699594 10.98725 
1 1 1    6   44    8 o   49.115   5.9451   29.311   4.6554   31.118   9.8323   28.788   5.2854   46.854   10.720   51.376   5.1438 -4.522625 11.89012 
1 1 1    6   44    9 o   44.570   4.8348   22.971   4.0086   24.144   6.7538   22.333   4.9807   44.229   7.9218   44.912   5.5450 -0.6827316 9.669642 
1 1 1    6   44   10 o   66.253   4.0894   49.286   5.3785   45.985   7.8863   52.156   7.3542   63.656   6.1945   68.851   5.3407 -5.194908 8.178897 
1 1 1    6   44   11 o   34.314   5.2478   12.553   3.5154   7.8389   4.2783   22.352   6.1681   25.028   7.7540   43.599   7.0736 -18.57144 10.49569 
1 1 1    6   44   12 o   22.315   7.6385   6.0261   4.1052   6.0261   4.1052  ?   ?    22.315   7.6385  ?   ?       ?      ? 
1 1 1    6   44   13 o   20.982   5.3654   4.0786   3.0053   1.1823   3.8165   8.8058   4.8757   15.908   6.7880   26.055   8.3111 -10.14681 10.73083 
1 1 1    6   44   14 o   25.342   5.3168   7.8827   2.8638   6.5949   3.7280   9.7365   4.4730   23.087   7.2554   27.596   7.7738 -4.509066 10.63352 
1 1 1    6   44   15 o   39.942   4.1306   17.922   3.2710   15.122   4.3749   21.470   4.9258   36.295   6.0269   43.589   5.6502 -7.294056 8.261251 
1 1 1    6   44   16 o   19.351   4.7302   3.2807   2.5873  -0.6823   3.4785   8.1875   3.8707   13.389   6.0609   25.314   7.2640 -11.92557 9.460429 
1 1 1    6   44   17 o   22.856   5.4318   6.2611   3.0848   3.2216   4.0647   10.390   4.7373   18.008   7.2789   27.703   8.0645 -9.694742 10.86363 
1 1 1    6   44   18 o   56.697   4.1399   36.349   4.3991   35.029   5.3482   39.111   7.7352   56.430   4.7387   56.963   6.7897 -0.5330505 8.279787 
1 1 1    6   44   19 o   33.491   4.9840   14.099   3.2167   14.776   4.3109   13.249   4.8317   35.050   6.3862   31.933   7.6537 3.117456 9.968051 
1 1 1    6   44   20 o   14.546   4.5768   0.2136   2.6725  -0.6490   3.5894   1.2867   4.0035   13.404   6.0973   15.688   6.8274 -2.283682 9.153699 
1 1 1    6   44   21 o   27.530   5.4901   10.156   3.1480   8.0795   4.1078   13.110   4.9001   24.237   7.6158   30.823   7.9098 -6.586597 10.98025 
1 1 1    6   44   22 o   31.507   5.0028   13.257   3.1483   15.691   4.1627   10.005   4.8125   36.588   5.6885   26.425   8.2312 10.16314 10.00561 
1 1 1    6   44   23 o   17.719   5.6039   2.3560   3.5601   3.2227   3.8385  -2.9782   9.5227   17.430   7.0617   18.009   8.7034 -0.5792160 11.20789 
1 1 1    6   44   24 o   24.294   5.7104   8.2681   3.0827   7.1088   3.7405   10.723   5.4427   22.639   7.2854   25.950   8.7952 -3.311432 11.42075 
1 1 1    6   45    0 o   40.360   8.1193   22.608   8.0217   22.608   8.0217   22.608   8.0217   40.360   11.482   40.360   11.482 -0.000000 0.000000 
1 1 1    6   45    1 o   26.658   7.2671   9.8343   5.5168   8.4869   8.0624   11.021   7.5651   25.486   10.272   27.829   10.282 -2.343443 14.53411 
1 1 1    6   45    2 o   24.380   7.1026   6.6183   6.1518   11.230   7.6493  -1.8263   10.351   28.014   10.342   20.745   9.7386 7.268425 14.20522 
1 1 1    6   45    3 o   30.293   6.8962   13.116   5.5190   4.4732   8.4195   19.628   7.3080   22.675   9.8846   37.911   9.6191 -15.23591 13.79247 
1 1 1    6   45    4 o   48.865   6.3691   27.284   6.2244   27.284   6.2244  ?   ?    48.865   6.3691  ?   ?       ?      ? 
1 1 1    6   45    5 o   17.133   5.1124   0.8295   3.1517   4.4020   4.6627  -2.1759   4.2765   20.369   7.9391   13.897   6.4433 6.472075 10.22476 
1 1 1    6   45    6 o   16.455   5.1080   0.1768   3.3211  -2.1179   4.7141   2.4380   4.6795   14.646   6.7806   18.264   7.6412 -3.617915 10.21591 
1 1 1    6   45    7 o   21.451   5.6829   5.3302   3.4799   7.2455   4.2853   1.6214   5.9633   24.066   7.8032   18.836   8.2638 5.230602 11.36577 
1 1 1    6   45    8 o   25.359   5.9138   8.3408   3.4657   8.3776   4.6036   8.2927   5.2653   25.547   8.0684   25.171   8.6484 0.3755054 11.82769 
1 1 1    6   45    9 o   20.619   5.9813   4.1431   3.9517   5.6775   5.8073   2.8199   5.3928   22.101   8.7902   19.138   8.1140 2.962587 11.96265 
1 1 1    6   45   10 o   30.354   5.8741   12.732   3.8930   8.2523   5.9781   16.030   5.1298   24.724   9.1393   35.983   7.3819 -11.25898 11.74818 
1 1 1    6   45   11 o   28.111   6.0332   10.619   3.5995   11.193   6.0726   10.308   4.4692   27.964   9.2903   28.258   7.6998 -0.2940063 12.06635 
1 1 1    6   45   12 o   17.569   5.2491   1.7533   3.3878  -1.9275   5.0841   4.6931   4.5435   15.004   6.9829   20.133   7.8391 -5.129661 10.49816 
1 1 1    6   45   13 o   30.983   5.7090   12.801   3.5845   14.628   5.2580   11.214   4.8994   33.211   7.9994   28.755   8.1473 4.455406 11.41798 
1 1 1    6   45   14 o   60.219   3.3619   38.076   3.9010   26.620   5.0051   55.804   6.2263   48.751   5.1333   71.686   4.3428 -22.93496 6.723899 
1 1 1    6   45   15 o   19.627   4.9611   4.3387   2.7464   7.0027   3.6228   0.7386   4.2114   23.511   7.1056   15.742   6.9254 7.768904 9.922223 
1 1 1    6   45   16 o   37.363   4.6419   16.815   3.3649   16.674   4.4965   16.996   5.0729   37.881   5.9350   36.845   7.1389 1.036572 9.283786 
1 1 1    6   45   17 o   51.557   3.7270   29.402   3.7710   25.376   4.7994   35.898   6.0961   47.337   5.0694   55.776   5.4648 -8.439110 7.454041 
1 1 1    6   45   18 o   31.113   5.3916   12.996   3.3119   12.413   4.4075   13.753   5.0194   30.671   7.2840   31.556   7.9511 -0.8850269 10.78314 
1 1 1    6   45   19 o   36.108   5.9090   17.548   4.0194   15.791   4.9401   20.989   6.9133   34.737   7.3378   37.478   9.2640 -2.740913 11.81801 
1 1 1    6   45   20 o   17.158   4.9468   2.2649   2.8737  -0.7711   4.0214   5.4331   4.1079   13.923   6.3717   20.394   7.5686 -6.471642 9.893576 
1 1 1    6   45   21 o   22.096   6.2516   6.9083   3.7815   6.5633   4.2447   8.2353   8.3253   21.662   7.7329   22.529   9.8250 -0.8667297 12.50319 
1 1 1    6   46    0 o   32.017   7.5016   14.975   6.0213   14.975   6.0213   14.975   6.0213   32.017   10.609   32.017   10.609 -0.000000 0.000000 
1 1 1    6   46    1 o   23.959   5.9393   6.9546   3.7441   3.1894   5.0608   11.507   5.5649   19.036   7.9543   28.881   8.8222 -9.844341 11.87866 
1 1 1    6   46    2 f   36.611   5.9731   18.368   4.5226   23.642   6.1633   12.215   6.6571   44.436   6.9350   28.785   9.7271 15.65169 11.94619 
1 1 1    6   46    3 o   22.733   6.5245   6.4492   4.5741   5.0530   8.0138   7.1239   5.5707   22.164   9.6528   23.303   8.7806 -1.139559 13.04899 
1 1 1    6   46    4 o   38.155   6.4569   21.496   5.0403   15.748   8.3680   24.768   6.3142   30.957   10.877   45.353   6.9611 -14.39566 12.91371 
1 1 1    6   46    5 o   28.613   4.7204   9.0037   3.5872   20.470   5.2596  -0.9693   4.9051   41.828   6.2871   15.398   7.0429 26.43001 9.440866 
1 1 1    6   46    6 o   19.527   5.4195   3.7874   3.1330   1.7430   4.1161   6.6032   4.8306   16.555   7.0561   22.500   8.2277 -5.945063 10.83900 
1 1 1    6   46    7 o   28.398   5.9453   11.158   3.5923   11.338   4.6059   10.879   5.7398   29.374   7.7334   27.423   9.0321 1.951347 11.89050 
1 1 1    6   46    8 o   21.252   6.1295   5.4167   4.0446   5.1367   5.1929   5.8484   6.4488   20.723   8.2887   21.781   9.0322 -1.058090 12.25897 
1 1 1    6   46    9 o   32.914   6.0309   12.266   3.7041   8.5090   4.2936   23.201   7.3248   25.309   7.7530   40.520   9.2401 -15.21101 12.06189 
1 1 1    6   46   10 o   30.861   5.9664   13.771   3.8527   15.271   4.6847   10.636   6.7721   35.212   6.8980   26.510   9.7371 8.702908 11.93287 
1 1 1    6   46   11 o   28.025   6.8663   11.287   4.2784   10.799   4.8110   13.132   9.3556   28.380   8.0839   27.670   11.101 0.7099171 13.73270 
1 1 1    6   46   12 o   23.427   6.5345   6.3889   3.6032   5.5035   3.9226   11.171   9.1167   20.916   7.4370   25.938   10.747 -5.022177 13.06901 
1 1 1    6   46   13 o   39.835   6.0503   20.617   4.0283   19.475   4.5586   24.690   8.6056   41.052   5.5523   38.618   10.752 2.433220 12.10055 
1 1 1    6   46   14 o   18.846   6.2729   0.4392   6.0389   0.7539   7.9121  -0.0000   9.3466   18.592   8.6754   19.100   9.0629 -0.5084476 12.54581 
1 1 1    6   46   15 o   28.903   7.0355   12.425   4.5001   9.8389   5.2623   19.463   8.6814   25.648   8.6483   32.158   11.100 -6.510157 14.07107 
1 1 1    6   46   16 o   38.114   6.5114   18.870   4.5271   14.790   5.2988   29.894   8.7112   32.606   8.1416   43.622   10.164 -11.01595 13.02274 
1 1 1    6   46   17 o   43.698   6.5697   29.945   5.3891   33.125   6.5992   23.580   9.3372   52.216   6.3192   35.181   11.520 17.03419 13.13930 
1 1 1    6   46   18 o   20.946   6.1532   4.8428   3.5621   3.3780   4.0024   10.422   7.8114   17.618   7.1848   24.274   9.9912 -6.656549 12.30632 
1 1 1    6   47    0 o   38.760   5.9299   18.750   5.6963   18.750   5.6963   18.750   5.6963   38.760   8.3861   38.760   8.3861 -0.000000 0.000000 
1 1 1    6   47    1 o   41.291   4.8962   20.764   3.9575   20.073   5.6098   21.449   5.5836   40.132   7.2553   42.450   6.5767 -2.318279 9.792445 
1 1 1    6   47    2 o   23.350   6.1693   6.8350   4.0361   10.840   5.9869   3.4981   5.4646   27.295   9.2245   19.406   8.1946 7.889563 12.33866 
1 1 1    6   47    3 o   47.634   6.0003   29.285   5.4222   18.341   7.1829   43.781   8.2672   35.076   9.8414   60.191   6.8674 -25.11531 12.00064 
1 1 1    6   47    4 o   27.232   7.3566   11.683   5.3724   12.689   10.030   11.278   6.3620   27.007   11.236   27.457   9.4995 -0.4500198 14.71329 
1 1 1    6   47    5 o   48.153   4.1156   26.008   3.9024   33.062   6.1007   21.123   5.0769   53.671   5.6834   42.634   5.9541 11.03786 8.231223 
1 1 1    6   47    6 o   25.278   5.3074   8.7306   3.5533   1.3096   5.5463   13.897   4.6278   17.506   7.7984   33.050   7.2012 -15.54416 10.61476 
1 1 1    6   47    7 o   18.301   5.6714   2.0041   3.5622   5.3082   6.8182   0.7635   4.1778   21.101   9.0404   15.501   6.8505 5.600112 11.34271 
1 1 1    6   47    8 f   17.110   5.2104   2.2325   3.2128   1.4461   5.1895   2.7212   4.0911   17.027   7.5659   17.194   7.1659 -0.1664791 10.42080 
1 1 1    6   47    9 o   28.855   5.3167   10.265   3.4133   19.256   5.4752   4.5502   4.3655   38.390   7.3949   19.320   7.6411 19.07009 10.63349 
1 1 1    6   47   10 o   24.871   5.9632   9.2696   3.7795   5.8650   5.7534   11.854   5.0129   20.971   8.5934   28.771   8.2701 -7.800360 11.92650 
1 1 1    6   47   11 o   43.109   5.3078   23.968   4.4067   30.224   6.5557   18.810   5.9519   49.457   6.6277   36.762   8.2923 12.69438 10.61550 
1 1 1    6   47   12 o   40.887   4.7332   20.615   3.7700   18.245   5.1035   23.462   5.5931   37.839   7.0071   43.936   6.3651 -6.096531 9.466487 
1 1 1    6   47   13 o   45.858   4.4086   25.393   4.0416   24.433   5.6428   26.405   5.7913   44.907   6.2829   46.808   6.1862 -1.901875 8.817235 
1 1 1    6   47   14 o   26.466   5.3714   9.6685   2.9902   9.8086   4.0693   9.5041   4.4086   26.951   7.3489   25.981   7.8358 0.9701080 10.74272 
1 1 1    6   47   15 o   14.270   4.5327   0.2149   2.7118  -0.3102   3.8368   0.7391   3.8332   13.834   6.2961   14.705   6.5223 -0.8707018 9.065356 
1 1 1    6   48    0 o   11.005   5.4592  -3.0775   6.0735  -3.0775   6.0735  -3.0775   6.0735   11.005   7.7205   11.005   7.7205 -0.000000 0.000000 
1 1 1    6   48    1 o   15.088   5.0761  -3.3470   4.2970  -0.3542   5.2424  -9.4737   7.5009   15.760   7.2386   14.417   7.1181 1.342506 10.15213 
1 1 1    6   48    2 o   16.673   5.5095  -1.0576   4.0304   2.9257   7.6214  -2.6041   4.7488   19.555   8.8926   13.790   6.5070 5.765121 11.01903 
1 1 1    6   48    3 o   16.884   5.2192   1.1925   3.4416   4.4676   5.0409  -1.6671   4.7103   19.481   8.0235   14.287   6.6770 5.194497 10.43834 
1 1 1    6   48    4 o   31.706   5.6129   13.575   3.5638   10.935   4.7352   17.024   5.4123   27.896   8.0439   35.516   7.8302 -7.619331 11.22572 
1 1 1    6   48    5 o   22.755   6.0328   7.0056   3.6441   10.021   5.9209   5.1666   4.6235   25.391   9.1261   20.120   7.8926 5.271912 12.06561 
1 1 1    6   48    6 o   17.337   5.2698   1.6758   3.3611   5.2178   5.1423  -0.9659   4.4410   20.284   8.1918   14.391   6.6316 5.892235 10.53965 
1 1 1    6   48    7 o   29.733   5.4757   12.089   3.3092   10.697   4.6663   13.498   4.6938   27.624   7.9917   31.842   7.4878 -4.217779 10.95145 
1 1 1    6   48    8 o   34.001   5.1409   15.702   3.4982   20.517   4.8007   10.252   5.1080   41.686   5.7582   26.317   8.5180 15.36891 10.28172 
1 1 1    6   48    9 o   22.250   5.5577   6.9784   3.1524   5.4109   4.6356   8.3269   4.2996   20.216   7.9085   24.283   7.8106 -4.066433 11.11531 
1 1 1    6   48   10 o   25.786   6.0131   10.592   4.0586   5.3445   6.3352   14.244   5.2858   20.264   8.6992   31.308   8.3039 -11.04375 12.02625 
1 1 1    6   48   11 o   22.848   5.7379   7.6190   3.3436   5.6217   4.5378   9.9912   4.9455   20.144   7.8360   25.553   8.3839 -5.408667 11.47576 
1 1 1    6   49    0 o   43.237   4.8854   22.187   5.6015   22.187   5.6015   22.187   5.6015   43.237   6.9090   43.237   6.9090 -0.000000 0.000000 
1 1 1    6   49    1 o   20.373   5.9933   5.2704   3.8578   8.6770   6.6213   3.5197   4.7468   22.782   9.2578   17.963   7.6140 4.819420 11.98662 
1 1 1    7    0    0 o  643.609   7.9247  4149.87  144.164  4149.87  144.164  4149.87  144.164  643.609   11.207  643.609   11.207 -0.000000 0.000000 
1 1 1    7    0    1 o   50.958   1.9939   26.207   2.8553   26.207   2.8553   26.207   2.8553   50.958   2.8198   50.958   2.8198 -0.000000 0.000000 
1 1 1    7    0    2 o  153.652   2.3661  236.461   10.272  236.461   10.272  236.461   10.272  153.652   3.3462  153.652   3.3462 -0.000000 0.000000 
1 1 1    7    0    3 o  249.665   3.0258  624.030   21.353  624.030   21.353  624.030   21.353  249.665   4.2791  249.665   4.2791 -0.000000 0.000000 
1 1 1    7    0    4 o  505.644   4.5017  2559.29   64.359  2559.29   64.359  2559.29   64.359  505.644   6.3663  505.644   6.3663 -0.000000 0.000000 
1 1 1    7    0    5 o  194.610   2.6160  379.203   14.388  379.203   14.388  379.203   14.388  194.610   3.6996  194.610   3.6996 -0.000000 0.000000 
1 1 1    7    0    6 o  603.417   6.0704  3646.44  103.558  3646.44  103.558  3646.44  103.558  603.417   8.5849  603.417   8.5849 -0.000000 0.000000 
1 1 1    7    0    7 o  288.834   3.3696  835.147   27.511  835.147   27.511  835.147   27.511  288.834   4.7653  288.834   4.7653 -0.000000 0.000000 
1 1 1    7    0    8 o  147.805   2.0164  218.726   8.4227  218.726   8.4227  218.726   8.4227  147.805   2.8516  147.805   2.8516 -0.000000 0.000000 
1 1 1    7    0    9 o   71.524   1.7203   51.337   3.4714   51.337   3.4714   51.337   3.4714   71.524   2.4329   71.524   2.4329 -0.000000 0.000000 
1 1 1    7    0   10 o   73.339   2.5704   54.190   5.3041   54.190   5.3041   54.190   5.3041   73.339   3.6351   73.339   3.6351 -0.000000 0.000000 
1 1 1    7    0   11 o  347.946   3.8309  1211.99   37.681  1211.99   37.681  1211.99   37.681  347.946   5.4177  347.946   5.4177 -0.000000 0.000000 
1 1 1    7    0   12 o  326.983   3.5522  1070.31   32.835  1070.31   32.835  1070.31   32.835  326.983   5.0236  326.983   5.0236 -0.000000 0.000000 
1 1 1    7    0   13 o   18.616   3.7313   4.2046   1.7000   4.2046   1.7000   4.2046   1.7000   18.616   5.2769   18.616   5.2769 -0.000000 0.000000 
1 1 1    7    0   14 o  351.389   4.6984  1236.94   46.659  1236.94   46.659  1236.94   46.659  351.389   6.6445  351.389   6.6445 -0.000000 0.000000 
1 1 1    7    0   15 o  117.211   2.1870  137.694   7.2393  137.694   7.2393  137.694   7.2393  117.211   3.0929  117.211   3.0929 -0.000000 0.000000 
1 1 1    7    0   16 o  275.272   3.2506  758.742   25.293  758.742   25.293  758.742   25.293  275.272   4.5971  275.272   4.5971 -0.000000 0.000000 
1 1 1    7    0   17 o  257.012   3.0817  661.496   22.388  661.496   22.388  661.496   22.388  257.012   4.3582  257.012   4.3582 -0.000000 0.000000 
1 1 1    7    0   18 o   25.838   5.9553   8.5086   3.8394   8.5086   3.8394   8.5086   3.8394   25.838   8.4221   25.838   8.4221 -0.000000 0.000000 
1 1 1    7    0   19 o  250.266   3.7037  627.801   26.191  627.801   26.191  627.801   26.191  250.266   5.2378  250.266   5.2378 -0.000000 0.000000 
1 1 1    7    0   20 o  123.455   2.7450  152.975   9.5644  152.975   9.5644  152.975   9.5644  123.455   3.8821  123.455   3.8821 -0.000000 0.000000 
1 1 1    7    0   21 o  192.512   4.6228  372.716   25.108  372.716   25.108  372.716   25.108  192.512   6.5377  192.512   6.5377 -0.000000 0.000000 
1 1 1    7    0   22 o  230.169   3.5774  531.272   23.264  531.272   23.264  531.272   23.264  230.169   5.0592  230.169   5.0592 -0.000000 0.000000 
1 1 1    7    0   23 o   16.467   5.2466   3.9439   2.6018   3.9439   2.6018   3.9439   2.6018   16.467   7.4198   16.467   7.4198 -0.000000 0.000000 
1 1 1    7    0   24 o  260.178   3.8607  679.174   28.382  679.174   28.382  679.174   28.382  260.178   5.4598  260.178   5.4598 -0.000000 0.000000 
1 1 1    7    0   25 o  167.894   4.3719  283.762   20.700  283.762   20.700  283.762   20.700  167.894   6.1828  167.894   6.1828 -0.000000 0.000000 
1 1 1    7    0   26 o  151.763   4.2338  231.952   18.112  231.952   18.112  231.952   18.112  151.763   5.9875  151.763   5.9875 -0.000000 0.000000 
1 1 1    7    0   27 o  283.898   5.8065  812.036   46.539  812.036   46.539  812.036   46.539  283.898   8.2117  283.898   8.2117 -0.000000 0.000000 
1 1 1    7    0   29 o  228.438   5.0954  525.767   32.850  525.767   32.850  525.767   32.850  228.438   7.2059  228.438   7.2059 -0.000000 0.000000 
1 1 1    7    0   30 o   22.372   6.9356   7.2373   4.5465   7.2373   4.5465   7.2373   4.5465   22.372   9.8084   22.372   9.8084 -0.000000 0.000000 
1 1 1    7    0   31 o   41.169   5.2454   18.485   5.5505   18.485   5.5505   18.485   5.5505   41.169   7.4181   41.169   7.4181 -0.000000 0.000000 
1 1 1    7    0   32 o   16.098   5.6169   3.8624   3.0366   3.8624   3.0366   3.8624   3.0366   16.098   7.9436   16.098   7.9436 -0.000000 0.000000 
1 1 1    7    0   33 o   56.805   2.9684   32.888   4.7174   32.888   4.7174   32.888   4.7174   56.805   4.1980   56.805   4.1980 -0.000000 0.000000 
1 1 1    7    0   34 o   77.090   2.8025   60.088   6.0765   60.088   6.0765   60.088   6.0765   77.090   3.9634   77.090   3.9634 -0.000000 0.000000 
1 1 1    7    0   35 o   72.564   2.8241   53.347   5.7593   53.347   5.7593   53.347   5.7593   72.564   3.9939   72.564   3.9939 -0.000000 0.000000 
1 1 1    7    0   36 o   12.066   4.9992   1.8159   2.8098   1.8159   2.8098   1.8159   2.8098   12.066   7.0700   12.066   7.0700 -0.000000 0.000000 
1 1 1    7    0   37 o   45.332   4.1874   21.165   5.3578   21.165   5.3578   21.165   5.3578   45.332   5.9219   45.332   5.9219 -0.000000 0.000000 
1 1 1    7    0   38 f  102.641   2.8230  106.472   8.1684  106.472   8.1684  106.472   8.1684  102.641   3.9923  102.641   3.9923 -0.000000 0.000000 
1 1 1    7    0   39 o   49.464   3.2728   25.324   4.5042   25.324   4.5042   25.324   4.5042   49.464   4.6285   49.464   4.6285 -0.000000 0.000000 
1 1 1    7    0   40 o   27.313   5.4244   9.1787   3.6233   9.1787   3.6233   9.1787   3.6233   27.313   7.6713   27.313   7.6713 -0.000000 0.000000 
1 1 1    7    0   41 o   36.042   3.4034   13.844   3.3725   13.844   3.3725   13.844   3.3725   36.042   4.8132   36.042   4.8132 -0.000000 0.000000 
1 1 1    7    0   42 o  120.092   2.3178  145.590   7.8601  145.590   7.8601  145.590   7.8601  120.092   3.2779  120.092   3.2779 -0.000000 0.000000 
1 1 1    7    0   43 o   33.277   2.9142   11.709   2.6739   11.709   2.6739   11.709   2.6739   33.277   4.1212   33.277   4.1212 -0.000000 0.000000 
1 1 1    7    0   44 o   97.649   2.2656   96.490   6.2426   96.490   6.2426   96.490   6.2426   97.649   3.2040   97.649   3.2040 -0.000000 0.000000 
1 1 1    7    0   45 o   12.393   4.4591   2.3638   1.9403   2.3638   1.9403   2.3638   1.9403   12.393   6.3060   12.393   6.3060 -0.000000 0.000000 
1 1 1    7    0   46 o   19.796   5.0256   5.3731   2.5669   5.3731   2.5669   5.3731   2.5669   19.796   7.1072   19.796   7.1072 -0.000000 0.000000 
1 1 1    7    0   47 o   14.580   4.8136   3.2790   2.1978   3.2790   2.1978   3.2790   2.1978   14.580   6.8074   14.580   6.8074 -0.000000 0.000000 
1 1 1    7    0   48 f   17.805   4.8208   4.4972   2.2812   4.4972   2.2812   4.4972   2.2812   17.805   6.8176   17.805   6.8176 -0.000000 0.000000 
1 1 1    7    0   49 o   35.183   3.1081   13.323   3.0141   13.323   3.0141   13.323   3.0141   35.183   4.3955   35.183   4.3955 -0.000000 0.000000 
1 1 1    7    0   50 o   37.454   2.8245   14.880   2.9320   14.880   2.9320   14.880   2.9320   37.454   3.9944   37.454   3.9944 -0.000000 0.000000 
1 1 1    7    0   51 o   9.0168   3.8243   1.0240   1.7086   1.0240   1.7086   1.0240   1.7086   9.0168   5.4084   9.0168   5.4084 -0.000000 0.000000 
1 1 1    7    0   52 f   84.378   3.1612   74.891   7.4997   74.891   7.4997   74.891   7.4997   84.378   4.4706   84.378   4.4706 -0.000000 0.000000 
1 1 1    7    0   53 o   11.146   4.8728   1.5970   2.9555   1.5970   2.9555   1.5970   2.9555   11.146   6.8913   11.146   6.8913 -0.000000 0.000000 
1 1 1    7    0   54 o   53.055   2.4062   29.412   3.5803   29.412   3.5803   29.412   3.5803   53.055   3.4028   53.055   3.4028 -0.000000 0.000000 
1 1 1    7    1    0 o  288.326   3.3278  832.245   27.122  832.245   27.122  832.245   27.122  288.326   4.7062  288.326   4.7062 -0.000000 0.000000 
1 1 1    7    1    1 o  299.019   3.4083  894.822   20.379  874.620   28.814  915.042   28.826  295.640   4.8732  302.399   4.7663 -6.759094 6.816588 
1 1 1    7    1    2 o  217.875   2.7795  475.124   12.103  496.073   17.119  454.188   17.113  222.682   3.8438  213.069   4.0159 9.612213 5.558926 
1 1 1    7    1    3 o  336.832   3.7257  1135.39   25.099  1131.11   35.489  1139.68   35.501  336.196   5.2780  337.467   5.2600 -1.271027 7.451490 
1 1 1    7    1    4 f   46.828   1.8584   22.173   1.7151   20.290   2.5921   23.639   2.2874   45.040   2.8775   48.616   2.3525 -3.576862 3.716811 
1 1 1    7    1    5 o  223.790   2.8260  501.036   12.648  507.711   17.886  494.359   17.888  225.282   3.9696  222.299   4.0234 2.983261 5.652022 
1 1 1    7    1    6 o  360.163   3.9115  1298.10   28.175  1303.23   39.846  1292.96   39.846  360.876   5.5207  359.450   5.5426 1.426086 7.822999 
1 1 1    7    1    7 o  458.694   4.4563  2104.66   40.474  2097.21   53.544  2114.58   61.822  457.776   5.8483  459.612   6.7255 -1.834930 8.912589 
1 1 1    7    1    8 o  360.505   3.3602  1300.30   24.227  1301.63   34.261  1298.97   34.263  360.690   4.7494  360.321   4.7545 0.3692627 6.720300 
1 1 1    7    1    9 o  721.276   7.7079  5208.25  104.902  5241.14  181.682  5191.80  128.483  722.662   12.570  719.891   8.9238 2.771240 15.41584 
1 1 1    7    1   10 o  266.802   3.8409  712.548   20.482  680.584   28.902  744.794   29.029  260.786   5.5413  272.818   5.3203 -12.03238 7.681883 
1 1 1    7    1   11 o  377.223   4.5220  1427.79   33.388  1407.90   52.780  1441.06   43.109  374.986   7.0376  379.460   5.6803 -4.473480 9.044022 
1 1 1    7    1   12 o  363.413   3.8671  1321.84   28.105  1337.50   39.737  1306.17   39.758  365.569   5.4349  361.258   5.5027 4.311432 7.734190 
1 1 1    7    1   13 o  264.605   2.9108  698.344   15.270  716.575   23.313  684.647   20.208  267.612   4.3558  261.598   3.8623 6.013672 5.821572 
1 1 1    7    1   14 o  359.817   3.6356  1294.07   25.913  1308.06   39.568  1283.57   34.290  361.496   5.4727  358.137   4.7873 3.359344 7.271122 
1 1 1    7    1   15 o  193.169   2.5951  373.349   10.025  380.265   14.177  366.433   14.177  194.959   3.6358  191.378   3.7039 3.580185 5.190191 
1 1 1    7    1   16 o  397.235   4.2396  1580.62   33.681  1595.69   47.626  1565.54   47.639  399.133   5.9662  395.338   6.0251 3.795715 8.479192 
1 1 1    7    1   17 o  267.484   3.5525  716.415   18.622  717.269   29.442  715.846   24.043  267.576   5.5016  267.391   4.4958 0.1852417 7.104959 
1 1 1    7    1   18 o  218.059   3.4437  476.248   15.014  490.935   21.279  461.687   21.187  221.411   4.8053  214.706   4.9340 6.705032 6.887306 
1 1 1    7    1   19 o  268.434   3.9373  722.335   21.136  710.245   29.902  734.407   29.879  266.184   5.6168  270.685   5.5192 -4.500977 7.874697 
1 1 1    7    1   20 o  117.809   3.4254  140.939   7.5269  133.963   13.136  144.349   9.1842  115.559   5.6836  120.059   3.8249 -4.500191 6.850739 
1 1 1    7    1   21 o  218.726   3.4666  479.626   15.164  487.858   21.483  471.452   21.406  220.600   4.8692  216.852   4.9357 3.748398 6.933270 
1 1 1    7    1   22 o  149.147   2.9099  223.001   8.6683  208.911   12.225  237.247   12.293  144.398   4.2332  153.896   3.9938 -9.497818 5.819816 
1 1 1    7    1   23 o   48.554   2.8880   23.661   2.7876   27.034   3.9882   20.439   3.8979   51.949   3.8386   45.159   4.3158 6.789726 5.775903 
1 1 1    7    1   24 o  175.693   3.8317  311.154   12.701  313.727   15.600  306.094   21.874  176.892   4.4095  174.494   6.2677 2.397614 7.663402 
1 1 1    7    1   25 o  113.034   5.4832   0.0000   0.0000  ?   ?   128.290   12.396  ?   ?   113.034   5.4832      ?      ? 
1 1 1    7    1   26 o   94.673   5.3543   0.0000   0.0000  ?   ?    89.981   10.138  ?   ?    94.673   5.3543      ?      ? 
1 1 1    7    1   27 o  137.230   4.0973   0.0000   0.0000  ?   ?   188.794   11.245  ?   ?   137.230   4.0973      ?      ? 
1 1 1    7    1   28 o  118.555   3.9978  141.359   9.4702  148.667   13.406  134.081   13.379  121.630   5.5111  115.480   5.7929 6.150116 7.995663 
1 1 1    7    1   29 o  144.523   2.9529  209.506   8.5352  211.208   12.096  207.818   12.045  145.108   4.1679  143.937   4.1842 1.170761 5.905871 
1 1 1    7    1   30 o  115.950   2.8331  134.851   6.5685  138.670   9.3279  131.094   9.2512  117.582   3.9665  114.318   4.0463 3.263863 5.666186 
1 1 1    7    1   31 o  112.181   3.5050  126.735   7.3801  126.975   9.0056  126.246   12.878  112.460   4.0039  111.902   5.7540 0.5583344 7.010020 
1 1 1    7    1   32 o   86.932   3.4203   77.096   5.6105   79.344   6.9325   72.829   9.5515   88.890   3.8995   84.973   5.6203 3.917213 6.840580 
1 1 1    7    1   33 o  126.044   3.5301  159.091   8.4086  156.807   10.290  163.681   14.587  124.862   4.1207  127.227   5.7328 -2.365547 7.060103 
1 1 1    7    1   34 o   26.112   4.3821   7.2249   2.2794   5.5248   3.2246   8.9230   3.2226   23.033   6.6368   29.191   5.7239 -6.157961 8.764153 
1 1 1    7    1   35 o   36.990   3.4932   13.867   2.5820   13.470   3.6928   14.246   3.6116   36.460   5.0642   37.519   4.8130 -1.059361 6.986497 
1 1 1    7    1   36 o  110.414   3.4101  124.886   7.1166  127.701   8.7962  119.552   12.109  112.493   3.9096  108.335   5.5884 4.157913 6.820268 
1 1 1    7    1   37 o   49.625   4.1404   25.859   3.7830   26.971   4.5982   23.530   6.6546   51.567   4.4585   47.682   6.9781 3.885075 8.280868 
1 1 1    7    1   38 f   42.844   3.0842   19.222   2.5036   16.564   4.1046   20.796   3.1594   40.297   5.0930   45.390   3.4802 -5.093235 6.168487 
1 1 1    7    1   39 o   39.878   3.0900   16.761   2.3162   14.237   3.8405   18.204   2.9038   37.306   5.1474   42.451   3.4201 -5.145443 6.180018 
1 1 1    7    1   40 o   15.298   6.0562   1.4203   2.7447   1.4203   2.7447  ?   ?    15.298   6.0562  ?   ?       ?      ? 
1 1 1    7    1   41 o   56.868   5.1693   0.0000   0.0000  ?   ?    33.375   5.8794  ?   ?    56.868   5.1693      ?      ? 
1 1 1    7    1   42 o   38.905   3.1004   16.084   2.2895   13.483   3.6966   17.702   2.9161   36.080   5.1227   41.729   3.4941 -5.648632 6.200874 
1 1 1    7    1   43 o   99.652   2.2802  100.853   4.5438  100.561   6.4784  101.136   6.3746   99.495   3.2556   99.808   3.1934 -0.3135529 4.560389 
1 1 1    7    1   44 o   18.832   3.8559   3.7853   1.5421   4.4475   2.2462   3.1951   2.1209   20.230   5.4349   17.434   5.4710 2.795767 7.711717 
1 1 1    7    1   45 o   26.337   3.4329   7.5103   1.7467   8.9735   2.4309   5.9486   2.5115   29.436   4.1292   23.238   5.4854 6.198042 6.865802 
1 1 1    7    1   46 o   42.408   2.5842   18.543   2.1905   18.887   3.0641   18.183   3.1327   42.837   3.5764   41.979   3.7313 0.8578911 5.168441 
1 1 1    7    1   47 o   36.454   2.9727   14.008   2.1459   16.004   3.0140   11.957   3.0559   39.241   3.8403   33.666   4.5386 5.574677 5.945327 
1 1 1    7    1   48 o   38.012   2.8058   15.059   2.1287   15.692   3.1326   14.515   2.9016   38.721   4.0451   37.304   3.8892 1.417313 5.611509 
1 1 1    7    1   49 o   28.359   3.3406   8.8899   1.7652   13.011   2.5755   5.2396   2.4241   35.305   3.6475   21.414   5.5977 13.89074 6.681210 
1 1 1    7    1   50 o   11.696   3.4704   0.4024   1.4019  -0.4378   2.0729   1.1107   1.9031   10.771   4.7845   12.621   5.0282 -1.849601 6.940715 
1 1 1    7    1   51 o   40.162   2.7245   17.289   2.1629   15.413   3.1798   18.905   2.9506   37.898   4.1952   42.426   3.4774 -4.528225 5.449038 
1 1 1    7    1   52 o   18.184   4.4151   3.8080   1.9228   3.7386   2.5026   3.9081   3.0041   17.967   5.9640   18.402   6.5118 -0.4346867 8.830257 
1 1 1    7    1   53 o   13.594   3.8752   1.5003   1.5501   1.4894   2.7246   1.5055   1.8849   14.201   5.8787   12.988   5.0507 1.212220 7.750437 
1 1 1    7    1   54 o   26.204   3.6313   8.1317   1.8476   9.2793   2.5181   6.7935   2.7193   28.930   4.3521   23.477   5.8143 5.453259 7.262686 
1 1 1    7    2    0 o  435.467   4.5568  1898.65   56.098  1898.65   56.098  1898.65   56.098  435.467   6.4442  435.467   6.4442 -0.000000 0.000000 
1 1 1    7    2    1 f  215.624   3.1049  467.104   13.093  455.822   20.690  474.640   16.910  213.431   4.8470  217.817   3.8817 -4.386124 6.209748 
1 1 1    7    2    2 o  256.825   3.0781  660.192   15.801  686.214   22.343  634.154   22.350  261.893   4.2657  251.758   4.4388 10.13536 6.156182 
1 1 1    7    2    3 o  323.422   3.3418  1042.70   21.433  1075.74   32.728  1017.90   28.360  327.879   4.9908  318.964   4.4456 8.915161 6.683695 
1 1 1    7    2    4 o  353.588   3.5962  1247.20   25.206  1279.27   38.500  1223.14   33.347  357.540   5.3840  349.637   4.7688 7.903778 7.192327 
1 1 1    7    2    5 o  113.247   2.1539  128.333   4.8754  133.427   6.8918  123.229   6.8978  115.499   2.9835  110.996   3.1072 4.502518 4.307706 
1 1 1    7    2    6 o  424.199   4.9730  1798.21   41.383  1818.17   65.392  1784.88   53.447  426.112   7.6731  422.285   6.3283 3.827515 9.946022 
1 1 1    7    2    7 o  255.050   2.8749  649.637   14.530  658.820   22.173  642.727   19.235  256.621   4.3203  253.480   3.7942 3.141388 5.749857 
1 1 1    7    2    8 o  549.485   5.2612  3029.99   57.161  2976.07   87.289  3070.48   75.634  545.142   8.0060  553.829   6.8283 -8.687561 10.52247 
1 1 1    7    2    9 o   45.115   2.3526   20.679   2.0815   18.415   3.1678   22.400   2.7613   42.906   3.6916   47.324   2.9174 -4.418461 4.705252 
1 1 1    7    2   10 o  253.492   3.0533  642.851   15.480  637.650   21.840  648.102   21.943  252.461   4.3254  254.522   4.3107 -2.061005 6.106626 
1 1 1    7    2   11 o  111.709   2.1350  124.865   4.7679  128.803   6.7302  120.896   6.7556  113.479   2.9654  109.939   3.0724 3.539360 4.270036 
1 1 1    7    2   12 o  199.221   2.8990  401.547   10.836  384.003   18.735  410.366   13.283  195.897   4.7819  202.544   3.2789 -6.647369 5.798060 
1 1 1    7    2   13 o  434.286   4.2205  1890.93   36.257  1868.73   55.359  1907.60   47.980  432.014   6.4071  436.557   5.4953 -4.542511 8.440918 
1 1 1    7    2   14 o  213.068   2.5460  454.708   10.736  450.397   16.375  457.958   14.217  212.174   3.8589  213.961   3.3224 -1.786713 5.092074 
1 1 1    7    2   15 o  322.165   3.3491  1037.24   21.376  1049.55   32.632  1027.99   28.292  323.820   5.0385  320.511   4.4136 3.308655 6.698240 
1 1 1    7    2   16 o  114.893   2.0441  132.303   4.6500  130.261   7.0672  133.863   6.1748  114.106   3.0968  115.679   2.6689 -1.573700 4.088203 
1 1 1    7    2   17 o  213.626   3.3408  457.012   14.271  469.001   20.220  445.112   20.144  216.421   4.6714  210.831   4.7774 5.590149 6.681675 
1 1 1    7    2   18 f  315.400   3.8950  993.124   24.108  1014.81   38.143  978.695   31.111  318.202   5.9934  312.597   4.9761 5.604340 7.789958 
1 1 1    7    2   19 o  168.450   3.0119  284.168   10.143  294.380   14.402  274.116   14.288  171.456   4.1998  165.443   4.3182 6.012711 6.023725 
1 1 1    7    2   20 o  303.791   4.2717  926.239   25.954  933.121   36.759  919.397   36.650  304.919   6.0276  302.664   6.0545 2.255524 8.543394 
1 1 1    7    2   21 o  288.346   4.1243  834.588   23.778  813.262   33.659  855.833   33.595  284.654   5.9123  292.038   5.7519 -7.383881 8.248610 
1 1 1    7    2   22 o  310.482   5.3657  974.280   31.318  957.337   54.290  982.731   38.340  308.115   8.8100  312.849   6.1276 -4.734375 10.73138 
1 1 1    7    2   23 o  222.534   4.2178  492.595   17.753  511.912   30.830  483.013   21.715  225.617   6.8324  219.450   4.9476 6.167282 8.435678 
1 1 1    7    2   24 o  101.301   3.8073  103.287   7.6928   95.985   10.988  110.307   10.774   97.763   5.6197  104.840   5.1381 -7.076363 7.614563 
1 1 1    7    2   25 f  106.287   5.3527   0.0000   0.0000  ?   ?   113.410   11.378  ?   ?   106.287   5.3527      ?      ? 
1 1 1    7    2   26 o  251.854   5.3518   0.0000   0.0000  ?   ?   636.789   26.957  ?   ?   251.854   5.3518      ?      ? 
1 1 1    7    2   27 o   67.892   3.5302   46.535   4.4177   45.571   7.9405   46.966   5.3164   67.330   5.8967   68.454   3.8832 -1.123924 7.060442 
1 1 1    7    2   28 o  118.066   3.4099  138.985   7.6500  136.961   9.4140  142.921   13.127  116.876   4.0274  119.256   5.5035 -2.379532 6.819702 
1 1 1    7    2   29 f   74.337   3.4137   55.114   4.8913   54.114   6.1203   56.882   8.1375   73.449   4.1663   75.226   5.4087 -1.776047 6.827356 
1 1 1    7    2   30 o  117.610   2.8384  138.940   6.6669  131.964   9.5010  145.706   9.3575  114.686   4.1422  120.534   3.8817 -5.847672 5.676744 
1 1 1    7    2   31 o   80.514   2.8291   65.131   4.5507   68.687   6.4382   61.580   6.4331   82.721   3.8915   78.308   4.1076 4.413452 5.658260 
1 1 1    7    2   32 o  154.352   3.0438  239.614   9.3904  232.644   13.380  246.379   13.182  152.121   4.3979  156.582   4.2093 -4.461014 6.087681 
1 1 1    7    2   33 o  135.331   2.9057  184.011   7.8601  190.911   11.344  177.639   10.901  137.767   4.1171  132.895   4.1013 4.871872 5.811306 
1 1 1    7    2   34 o  131.467   3.5540  175.003   8.7739  173.582   15.271  175.703   10.720  130.831   5.8361  132.103   4.0574 -1.272644 7.107937 
1 1 1    7    2   35 o   73.657   2.7705   54.742   4.0703   53.937   5.9552   55.447   5.5761   73.125   4.0719   74.189   3.7581 -1.064034 5.541092 
1 1 1    7    2   36 o   51.997   3.4644   27.396   3.3430   27.506   5.9648   27.346   4.0365   51.935   5.7426   52.059   3.8769 -0.1241684 6.928802 
1 1 1    7    2   37 o  160.374   3.7631  260.178   11.438  255.421   14.034  269.588   19.738  158.706   4.4215  162.042   6.0904 -3.335922 7.526150 
1 1 1    7    2   38 o   23.947   4.6507   6.0727   2.2981   5.3280   3.1441   6.9269   3.3673   22.477   6.5785   25.418   6.5757 -2.940737 9.301433 
1 1 1    7    2   39 o   65.249   3.8537   45.887   4.6135   50.253   5.6868   37.481   7.8910   70.392   4.0394   60.106   6.5642 10.28567 7.707454 
1 1 1    7    2   40 o   35.631   5.0788   13.012   3.6193   13.012   3.6193  ?   ?    35.631   5.0788  ?   ?       ?      ? 
1 1 1    7    2   41 o   68.118   3.1275   0.0000   0.0000  ?   ?    46.948   4.2608  ?   ?    68.118   3.1275      ?      ? 
1 1 1    7    2   42 o   61.743   3.6707   41.174   3.5670   36.730   7.8323   42.337   4.0067   58.844   6.6551   64.642   3.0991 -5.798351 7.341349 
1 1 1    7    2   43 o   35.366   3.6082   13.791   2.2436   11.507   3.9301   14.896   2.7326   32.505   6.2692   38.227   3.5741 -5.722843 7.216470 
1 1 1    7    2   44 o   64.878   2.6758   42.855   3.3292   44.075   5.5904   42.185   4.1442   65.374   4.2757   64.382   3.2185 0.9919128 5.351663 
1 1 1    7    2   45 o   62.490   2.3869   39.986   2.9817   39.934   4.2819   40.035   4.1545   62.427   3.4296   62.553   3.3208 -0.1261520 4.773860 
1 1 1    7    2   46 o   33.586   2.9834   11.812   1.9892   10.475   2.8591   13.067   2.7695   31.636   4.5187   35.536   3.8966 -3.900400 5.966807 
1 1 1    7    2   47 o   35.368   3.0280   13.145   2.1062   16.261   3.0470   10.294   2.9147   39.549   3.8521   31.187   4.6729 8.361883 6.055987 
1 1 1    7    2   48 o   19.411   4.2852   3.9694   1.8840   2.5813   2.4836   5.8510   2.8915   16.250   5.9037   22.571   6.2127 -6.320421 8.570353 
1 1 1    7    2   49 o   13.551   3.5759   1.2495   1.5329  -2.0967   2.6129   3.0057   1.8929   10.564   4.9473   16.537   5.1646 -5.972562 7.151884 
1 1 1    7    2   50 o   16.696   3.7630   3.0503   1.4993   1.6226   2.2348   4.2187   2.0218   14.086   5.4951   19.306   5.1425 -5.219957 7.526025 
1 1 1    7    2   51 o   21.319   4.6228   4.9890   1.9291   6.8400   3.9158   4.3957   2.2168   23.198   7.4530   19.441   5.4713 3.757252 9.245684 
1 1 1    7    2   52 o   23.750   4.2915   6.8494   2.2540   3.1508   3.1980   10.501   3.1775   17.330   6.6168   30.171   5.4668 -12.84125 8.583011 
1 1 1    7    2   53 o   30.594   5.8943   8.5596   2.1138   21.709   8.6212   7.7185   2.1804   34.586   11.053   26.603   4.0981 7.983883 11.78865 
1 1 1    7    2   54 o   30.669   5.9077   10.942   2.3466   18.788   8.8438   10.348   2.4338   30.530   11.136   30.808   3.9500 -0.2782497 11.81543 
1 1 1    7    3    0 o   84.431   2.0354   71.542   4.8483   71.542   4.8483   71.542   4.8483   84.431   2.8785   84.431   2.8785 -0.000000 0.000000 
1 1 1    7    3    1 o  405.603   4.8450  1653.37   38.436  1616.83   60.756  1677.76   49.629  401.798   7.5606  409.408   6.0610 -7.610046 9.690097 
1 1 1    7    3    2 o  438.720   4.8815  1928.19   40.374  1923.80   69.909  1930.39   49.455  438.255   7.9759  439.185   5.6304 -0.9294128 9.762953 
1 1 1    7    3    3 o  150.025   3.2024  225.606   7.7047  224.489   17.152  225.889   8.6237  149.769   5.7261  150.281   2.8692 -0.5120697 6.404735 
1 1 1    7    3    4 o  474.833   5.2155  2262.63   46.654  2242.54   80.764  2272.69   57.154  473.143   8.5348  476.522   5.9970 -3.379150 10.43109 
1 1 1    7    3    5 o  460.486   5.3953  2124.06   48.683  2119.68   76.938  2126.99   62.870  460.027   8.3623  460.945   6.8197 -0.9183044 10.79055 
1 1 1    7    3    6 o  298.164   3.7886  882.103   22.225  930.082   35.109  850.018   28.710  304.858   5.7582  291.471   4.9250 13.38739 7.577115 
1 1 1    7    3    7 o  126.502   2.0623  159.408   5.1776  165.135   7.8825  155.063   6.8667  128.491   3.0673  124.513   2.7574 3.977676 4.124548 
1 1 1    7    3    8 o  259.399   3.3387  681.279   16.236  649.755   28.094  697.086   19.894  254.816   5.5126  263.982   3.7681 -9.166077 6.677351 
1 1 1    7    3    9 o  691.046   7.7301  4813.16  104.398  4669.82  165.016  4908.82  134.805  682.210   12.094  699.881   9.6306 -17.67084 15.46019 
1 1 1    7    3   10 o  537.777   5.1304  2907.00   54.504  2820.29   83.219  2972.13   72.126  530.670   7.8410  544.884   6.6185 -14.21423 10.26085 
1 1 1    7    3   11 o  375.290   4.1176  1409.70   30.905  1396.17   43.698  1423.24   43.714  373.486   5.8500  377.093   5.7962 -3.606964 8.235188 
1 1 1    7    3   12 o  208.691   3.0152  437.713   12.309  426.119   19.427  445.489   15.909  206.360   4.7069  211.023   3.7696 -4.662308 6.030355 
1 1 1    7    3   13 o  275.345   3.0491  757.637   16.633  765.453   25.383  751.755   22.019  276.577   4.5887  274.112   4.0164 2.464966 6.098184 
1 1 1    7    3   14 o  235.293   2.6832  555.535   12.484  542.535   19.028  565.360   16.542  232.860   4.0858  237.726   3.4792 -4.865814 5.366406 
1 1 1    7    3   15 o   58.212   2.3277   33.723   2.5677   34.451   4.4257   33.354   3.1526   58.679   3.7711   57.745   2.7298 0.9342766 4.655401 
1 1 1    7    3   16 o  127.799   2.3183  161.592   5.6136  169.061   9.7321  157.867   6.8721  129.977   3.7438  125.621   2.7353 4.355499 4.636528 
1 1 1    7    3   17 f  382.822   4.3005  1465.27   31.074  1479.64   53.831  1458.09   38.055  384.084   7.0077  381.559   4.9867 2.525208 8.600917 
1 1 1    7    3   18 o   61.469   2.7771   38.054   2.7459   37.430   6.0696   38.215   3.0789   61.132   4.9644   61.806   2.4908 -0.6737862 5.554226 
1 1 1    7    3   19 o  107.713   3.0906  112.024   6.3403  129.722   11.092  103.437   7.7270  113.784   4.8743  101.643   3.8010 12.14054 6.181159 
1 1 1    7    3   20 o  115.132   3.1871  129.268   6.9470  143.725   12.219  122.364   8.4445  119.728   5.1030  110.537   3.8198 9.190849 6.374280 
1 1 1    7    3   21 o  203.935   4.1859  421.679   16.007  405.040   27.727  429.997   19.604  200.751   6.9058  207.119   4.7327 -6.367630 8.371870 
1 1 1    7    3   22 o  130.585   3.4931  174.857   8.5005  159.997   14.702  182.319   10.418  126.256   5.8224  134.915   3.8611 -8.659752 6.986277 
1 1 1    7    3   23 o  156.683   2.9877  245.984   9.3607  252.659   13.337  239.502   13.142  158.780   4.1997  154.586   4.2505 4.193542 5.975340 
1 1 1    7    3   24 o   53.249   4.2594   28.425   4.5362   28.425   4.5362  ?   ?    53.249   4.2594  ?   ?       ?      ? 
1 1 1    7    3   25 o   81.234   3.8096   66.185   6.1649   66.977   9.1585   65.528   8.3364   81.665   5.6073   80.803   5.1585 0.8620529 7.619189 
1 1 1    7    3   26 o  180.295   3.8712  324.482   13.114  332.008   22.994  320.854   15.964  181.711   6.3270  178.879   4.4623 2.831833 7.742322 
1 1 1    7    3   27 o   39.040   4.8893   17.178   3.1456   12.765   6.1510   18.741   3.6605   34.848   8.8146   43.232   4.2335 -8.384289 9.778579 
1 1 1    7    3   28 o   59.521   2.9851   35.531   3.5494   37.864   5.0599   33.272   4.9802   61.448   4.1172   57.594   4.3236 3.854145 5.970295 
1 1 1    7    3   29 o  134.356   2.8771  181.175   7.7221  178.063   11.135  184.058   10.718  133.233   4.1788  135.479   3.9556 -2.246048 5.754102 
1 1 1    7    3   30 o  118.240   2.5994  139.840   5.9712  141.614   9.6984  138.757   7.5778  118.806   4.0816  117.674   3.2198 1.131645 5.198736 
1 1 1    7    3   31 o  149.212   2.7007  222.956   7.8679  225.800   12.609  221.143   10.069  149.931   4.2048  148.492   3.3903 1.438354 5.401381 
1 1 1    7    3   32 o   44.056   2.8820   18.857   2.3961   21.422   4.2595   17.670   2.8981   46.146   4.6152   41.965   3.4530 4.181107 5.763915 
1 1 1    7    3   33 o   39.782   3.2021   15.980   2.3426   15.842   4.2390   16.041   2.8108   39.601   5.3521   39.964   3.5167 -0.3622894 6.404129 
1 1 1    7    3   34 o  120.667   3.3778  151.959   6.9179  137.520   13.857  156.752   7.9840  116.402   5.9522  124.932   3.1953 -8.529800 6.755652 
1 1 1    7    3   35 o   33.891   3.2758   11.836   2.0862   10.950   3.5574   12.301   2.5756   32.835   5.4170   34.946   3.6850 -2.111122 6.551594 
1 1 1    7    3   36 o   62.220   2.9078   39.693   3.5540   35.260   5.3682   43.152   4.7422   59.011   4.5485   65.429   3.6239 -6.418808 5.815607 
1 1 1    7    3   37 f   53.613   2.9577   29.184   3.1412   28.514   4.7509   29.704   4.1871   53.015   4.4807   54.210   3.8619 -1.194767 5.915321 
1 1 1    7    3   38 o   33.580   3.6635   11.967   2.3147   10.341   3.6204   13.092   3.0104   31.226   6.0116   35.933   4.1889 -4.706549 7.327085 
1 1 1    7    3   39 o   49.121   4.3217   24.523   4.2457   24.523   4.2457  ?   ?    49.121   4.3217  ?   ?       ?      ? 
1 1 1    7    3   40 o   65.867   4.0787   44.089   5.3730   44.089   5.3730  ?   ?    65.867   4.0787  ?   ?       ?      ? 
1 1 1    7    3   41 o   37.616   7.4600   0.0000   0.0000  ?   ?    15.536   5.4128  ?   ?    37.616   7.4600      ?      ? 
1 1 1    7    3   42 o   68.609   3.8636   49.090   4.7422   48.831   8.9468   49.191   5.5924   67.860   6.5921   69.358   4.0316 -1.497391 7.727167 
1 1 1    7    3   43 o   50.027   2.7790   25.600   2.6756   25.708   4.4306   25.538   3.3568   49.950   4.4350   50.103   3.3498 -0.1530228 5.557941 
1 1 1    7    3   44 o   23.612   4.2063   6.2370   1.8548   5.5733   3.5253   6.4911   2.1811   22.552   7.0490   24.671   4.5918 -2.119053 8.412643 
1 1 1    7    3   45 o   42.663   3.1253   18.659   2.5416   19.951   4.3579   17.994   3.1289   43.524   5.0063   41.803   3.7425 1.721630 6.250525 
1 1 1    7    3   46 o   25.591   4.4036   8.1554   2.1457   4.6655   4.3166   9.3007   2.4728   21.264   7.7774   29.918   4.1327 -8.653849 8.807225 
1 1 1    7    3   47 o   44.822   2.7789   20.905   2.4567   21.006   3.8009   20.833   3.2196   44.767   4.2452   44.878   3.5870 -0.1114426 5.557714 
1 1 1    7    3   48 o   21.144   3.4925   4.2980   1.6957   9.0409   2.6301   0.9245   2.2182   29.222   4.5002   13.066   5.3420 16.15587 6.984940 
1 1 1    7    3   49 o   63.646   2.7239   42.221   3.2873   43.455   5.6426   41.587   4.0446   63.872   4.4171   63.420   3.1887 0.4520950 5.447835 
1 1 1    7    3   50 f   17.577   3.9570   3.0193   1.5422   5.1259   2.6462   1.9358   1.8978   20.984   6.0011   14.170   5.1594 6.814467 7.914036 
1 1 1    7    3   51 o   34.196   6.1424   12.855   3.1434   21.266   8.8238   11.633   3.3641   36.095   11.126   32.296   5.2083 3.799713 12.28478 
1 1 1    7    3   52 o   13.524   3.8224   1.4161   1.5465   1.4889   2.0003   1.3079   2.4385   13.308   5.1973   13.739   5.6064 -0.4314747 7.644820 
1 1 1    7    3   53 o   11.646   3.5330   0.4391   1.4527   0.5001   1.8707   0.3465   2.3056   11.287   4.7819   12.004   5.2020 -0.7168541 7.065913 
1 1 1    7    3   54 o   22.720   4.4279   6.6844   1.9547   6.1235   3.9137   6.8708   2.2562   21.115   7.4365   24.325   4.8089 -3.210087 8.855894 
1 1 1    7    4    0 o  399.117   5.2256  1595.66   58.945  1595.66   58.945  1595.66   58.945  399.117   7.3901  399.117   7.3901 -0.000000 0.000000 
1 1 1    7    4    1 o  415.319   4.9361  1729.80   40.141  1712.97   63.457  1741.03   51.827  413.580   7.6717  417.058   6.2134 -3.477875 9.872270 
1 1 1    7    4    2 o  161.971   3.3668  260.024   9.5028  267.523   18.963  257.509   10.981  163.495   5.7991  160.448   3.4220 3.046722 6.733526 
1 1 1    7    4    3 o  296.247   4.6874  860.010   24.320  916.976   48.568  840.946   28.096  302.585   8.0255  289.910   4.8456 12.67484 9.374861 
1 1 1    7    4    4 o  438.445   6.9280  1931.25   57.231  1912.75   99.018  1940.52   70.132  436.700   11.337  440.190   7.9661 -3.489990 13.85597 
1 1 1    7    4    5 o   97.967   3.1092   96.404   5.7723   94.798   9.8542   97.243   7.1220   97.336   5.0620   98.597   3.6117 -1.261261 6.218339 
1 1 1    7    4    6 o  201.849   3.3209  407.854   13.398  423.518   18.905  392.049   18.990  205.747   4.5943  197.951   4.7966 7.795670 6.641888 
1 1 1    7    4    7 o  654.035   6.9573  4293.35   85.745  4267.62  148.449  4306.24  105.038  652.323   11.378  655.747   8.0090 -3.424072 13.91455 
1 1 1    7    4    8 o  142.449   2.5634  201.167   7.1889  212.928   11.340  193.265   9.2955  145.896   3.8863  139.002   3.3437 6.893661 5.126760 
1 1 1    7    4    9 f  235.941   2.9268  556.951   13.806  536.985   19.460  577.184   19.589  231.681   4.1996  240.200   4.0777 -8.518188 5.853625 
1 1 1    7    4   10 o  329.806   3.4073  1086.43   22.268  1102.28   33.982  1074.50   29.479  331.898   5.1194  327.714   4.4977 4.184296 6.814520 
1 1 1    7    4   11 o  282.804   3.0491  798.111   17.094  815.494   26.084  785.026   22.632  285.488   4.5683  280.121   4.0396 5.366547 6.098199 
1 1 1    7    4   12 o  366.758   4.4742  1346.23   32.169  1349.26   50.824  1344.20   41.553  367.060   6.9232  366.457   5.6695 0.6027832 8.948366 
1 1 1    7    4   13 o  142.024   2.5155  203.266   6.7383  197.316   11.576  206.315   8.2870  140.431   4.1216  143.618   2.8851 -3.186356 5.031026 
1 1 1    7    4   14 o  219.360   2.9840  483.208   12.342  476.250   21.299  486.726   15.143  218.144   4.8819  220.575   3.4327 -2.430771 5.967921 
1 1 1    7    4   15 o  241.470   4.2036  595.771   16.089  564.533   35.917  603.612   17.995  237.323   7.5672  245.618   3.6632 -8.295334 8.407213 
1 1 1    7    4   16 o  321.978   5.0040  1048.94   25.657  1024.07   57.346  1055.17   28.688  319.299   8.9799  324.658   4.4182 -5.359375 10.00797 
1 1 1    7    4   17 o  171.723   3.4183  294.645   9.4022  296.432   21.018  294.198   10.513  171.974   6.1108  171.473   3.0654 0.5017090 6.836598 
1 1 1    7    4   18 o  336.934   5.0650  1129.04   27.413  1156.23   61.287  1122.25   30.650  339.104   9.0366  334.764   4.5779 4.340454 10.13002 
1 1 1    7    4   19 o   37.221   3.7503   15.409   2.1995   11.861   4.4484   16.557   2.5305   33.770   6.8252   40.673   3.1108 -6.902798 7.500671 
1 1 1    7    4   20 o  146.285   2.5398  213.480   7.2827  218.241   11.564  210.351   9.3752  147.613   3.9171  144.957   3.2338 2.656448 5.079503 
1 1 1    7    4   21 o  276.686   3.9325  768.036   21.761  776.176   30.853  759.978   30.696  278.147   5.5462  275.224   5.5766 2.922516 7.865067 
1 1 1    7    4   22 o  176.509   3.0415  312.154   10.734  322.023   15.274  302.524   15.088  179.268   4.2602  173.749   4.3420 5.519073 6.082932 
1 1 1    7    4   23 o  232.295   3.6148  541.697   16.784  529.455   23.974  553.464   23.504  229.704   5.2185  234.887   5.0033 -5.182968 7.229520 
1 1 1    7    4   24 o   56.878   2.5974   32.446   2.9151   32.190   4.4971   32.632   3.8284   56.675   3.9674   57.081   3.3535 -0.4058838 5.194816 
1 1 1    7    4   25 o  127.747   3.4092  165.034   7.3229  161.250   15.194  166.178   8.3576  126.676   5.9973  128.818   3.2439 -2.142311 6.818377 
1 1 1    7    4   26 o  242.421   4.0815  575.612   17.150  620.257   34.857  561.354   19.699  248.198   7.0221  236.644   4.1622 11.55460 8.162929 
1 1 1    7    4   27 o  116.000   3.3843  136.591   6.5247  132.235   13.728  137.862   7.4159  114.676   5.9854  117.324   3.1604 -2.648430 6.768572 
1 1 1    7    4   28 f  167.058   2.8202  280.178   9.1814  278.220   14.719  281.426   11.747  166.529   4.4194  167.587   3.5047 -1.057327 5.640378 
1 1 1    7    4   29 o   89.862   2.6950   81.190   4.8149   78.672   7.1471   83.282   6.5152   88.568   4.0348   91.155   3.5737 -2.586479 5.389900 
1 1 1    7    4   30 o   85.959   2.6772   74.322   4.5723   72.089   6.8124   76.153   6.1679   84.765   4.0184   87.154   3.5385 -2.388840 5.354318 
1 1 1    7    4   31 o  165.257   2.8034  273.414   9.0400  277.796   14.522  270.642   11.551  166.264   4.3672  164.251   3.5163 2.013702 5.606805 
1 1 1    7    4   32 o  158.125   2.7397  249.203   8.4660  259.905   13.623  242.470   10.806  160.804   4.2358  155.446   3.4758 5.357712 5.479373 
1 1 1    7    4   33 o   84.317   2.5602   72.286   4.1263   68.456   6.8426   74.475   5.1726   82.478   4.1481   86.156   3.0019 -3.678375 5.120380 
1 1 1    7    4   34 o   62.745   2.6754   41.264   3.1414   34.505   5.2374   45.061   3.9260   58.488   4.4774   67.003   2.9298 -8.515495 5.350726 
1 1 1    7    4   35 o  136.950   2.6464  187.560   7.0642  195.263   11.443  182.817   8.9793  139.097   4.1135  134.803   3.3305 4.293671 5.292748 
1 1 1    7    4   36 o  121.229   2.5654  146.265   6.0781  156.905   9.8332  139.686   7.7321  124.662   3.9440  117.796   3.2820 6.865829 5.130896 
1 1 1    7    4   37 o   75.010   2.5119   56.547   3.6332   57.653   6.0189   55.913   4.5571   75.496   3.9862   74.523   3.0575 0.9732285 5.023780 
1 1 1    7    4   38 o   78.656   2.7014   62.544   4.2366   63.318   6.2581   61.890   5.7562   79.071   3.9572   78.241   3.6785 0.8297653 5.402875 
1 1 1    7    4   39 o   20.665   6.4271   4.4295   2.9356   4.4295   2.9356  ?   ?    20.665   6.4271  ?   ?       ?      ? 
1 1 1    7    4   40 o   49.694   2.9043   24.785   2.8467   27.019   4.4813   23.273   3.6859   51.497   4.3510   47.891   3.8483 3.605995 5.808666 
1 1 1    7    4   41 o   73.791   2.8030   55.632   4.1072   54.288   6.1429   56.718   5.5233   72.892   4.2137   74.689   3.6975 -1.796646 5.605960 
1 1 1    7    4   42 o   58.772   3.1348   0.0000   0.0000  ?   ?    35.020   3.6848  ?   ?    58.772   3.1348      ?      ? 
1 1 1    7    4   43 o   29.823   5.9826   0.0000   0.0000  ?   ?    9.6837   3.4426  ?   ?    29.823   5.9826      ?      ? 
1 1 1    7    4   44 o   58.405   3.5211   35.884   3.9328   34.544   6.5175   36.651   4.9318   57.160   5.7010   59.649   4.1340 -2.488468 7.042151 
1 1 1    7    4   45 o   40.687   4.3822   18.549   3.2865   16.386   5.3672   19.847   4.1569   37.878   7.3470   43.495   4.7786 -5.616634 8.764312 
1 1 1    7    4   46 o   25.883   4.6726   7.6108   2.4389   8.7430   3.5160   6.5610   3.3859   27.786   6.4462   23.980   6.7661 3.806541 9.345271 
1 1 1    7    4   47 o   12.439   3.7665   0.3392   1.6158  -2.8987   3.4713   1.2347   1.8256   12.061   5.6578   12.817   4.9734 -0.7564344 7.532965 
1 1 1    7    4   48 o   18.154   4.2940   2.7760   1.6340   5.7375   3.3810   1.8735   1.8664   22.201   6.8960   14.107   5.1186 8.093801 8.588089 
1 1 1    7    4   49 o   66.135   2.7461   45.040   3.4247   48.814   6.0168   43.232   4.1653   67.643   4.4474   64.627   3.2226 3.016762 5.492240 
1 1 1    7    4   50 o   44.671   2.5156   20.797   2.2438   22.478   3.2651   19.293   3.0886   46.397   3.5186   42.944   3.5960 3.453190 5.031114 
1 1 1    7    4   51 o   11.890   3.5018   0.6751   1.3608   0.5766   1.7717   0.8168   2.1251   11.318   4.7164   12.462   5.1774 -1.143639 7.003568 
1 1 1    7    4   52 o   8.9836   2.9223  -0.9101   1.1791  -1.5029   1.9474  -0.5669   1.4816   9.1753   4.2901   8.7918   3.9690 0.3834467 5.844500 
1 1 1    7    4   53 o   20.127   3.7071   4.5878   1.7736   1.0796   2.4565   8.4080   2.5634   13.247   5.5389   27.007   4.9287 -13.76042 7.414243 
1 1 1    7    4   54 o   12.475   3.9109   0.4838   1.5790  -0.2659   3.8118   0.6390   1.7348   13.822   6.2865   11.129   4.6540 2.693672 7.821724 
1 1 1    7    5    0 o  165.632   2.9912  274.934   13.993  274.934   13.993  274.934   13.993  165.632   4.2302  165.632   4.2302 -0.000000 0.000000 
1 1 1    7    5    1 o  274.551   3.5635  747.736   19.246  789.125   30.425  720.125   24.850  280.817   5.4172  268.284   4.6313 12.53311 7.127049 
1 1 1    7    5    2 f  609.228   8.6621  3711.21   91.551  3751.40  183.032  3697.80  105.727  610.895   14.981  607.561   8.7009 3.334167 17.32416 
1 1 1    7    5    3 o  203.381   3.7466  407.443   13.328  427.237   26.566  400.785   15.407  206.599   6.4292  200.162   3.8486 6.436966 7.493109 
1 1 1    7    5    4 o  422.654   6.6317  1777.11   53.064  1829.45   91.796  1750.85   65.030  427.163   10.745  418.145   7.7760 9.018219 13.26334 
1 1 1    7    5    5 o  219.968   3.4387  484.166   15.126  490.501   21.342  477.771   21.442  221.415   4.8195  218.521   4.9062 2.894302 6.877414 
1 1 1    7    5    6 o  319.719   4.3677  1023.07   27.928  1012.34   39.429  1033.87   39.564  318.036   6.1988  321.402   6.1549 -3.365967 8.735435 
1 1 1    7    5    7 o  621.849   9.4408  3899.93  110.445  3830.96  191.215  3934.46  135.295  617.273   15.489  626.426   10.799 -9.153137 18.88167 
1 1 1    7    5    8 o  974.584   14.406  9569.03  264.909  9652.06  458.759  9527.49  324.473  976.214   23.497  972.954   16.675 3.259827 28.81223 
1 1 1    7    5    9 o  918.739   11.042  8490.84  202.898  8536.67  286.849  8444.96  287.034  921.236   15.569  916.242   15.664 4.994263 22.08469 
1 1 1    7    5   10 o  600.872   7.4510  3621.16   89.534  3671.02  126.525  3571.14  126.717  605.030   10.456  596.715   10.618 8.314758 14.90199 
1 1 1    7    5   11 o  300.953   5.1194  895.114   29.261  944.859   50.579  870.091   35.873  307.089   8.2353  294.817   6.0839 12.27121 10.23887 
1 1 1    7    5   12 o  397.142   6.1832  1575.92   46.326  1565.87   56.683  1596.12   80.392  395.396   7.1679  398.888   10.077 -3.491577 12.36631 
1 1 1    7    5   13 o  522.512   7.7830  2711.22   77.012  2650.81   94.253  2832.56  133.580  514.162   9.1656  530.861   12.581 -16.69891 15.56601 
1 1 1    7    5   14 o   84.837   3.2284   70.468   5.2950   77.968   8.8731   66.321   6.5987   88.260   5.0267   81.414   4.0526 6.846123 6.456831 
1 1 1    7    5   15 o  148.327   3.5455  219.073   10.005  224.090   17.107  216.464   12.334  149.585   5.7181  147.068   4.1935 2.516815 7.090930 
1 1 1    7    5   16 o  249.911   3.7504  625.740   18.740  640.188   26.449  611.174   26.557  252.814   5.2310  247.008   5.3757 5.806427 7.500786 
1 1 1    7    5   17 o  298.272   5.1620  896.788   28.966  905.125   35.486  880.143   50.141  300.528   5.9039  296.014   8.4693 4.513947 10.32401 
1 1 1    7    5   18 o  336.182   5.7520  1152.94   36.167  1186.72   44.309  1085.50   62.604  343.972   6.4407  328.392   9.5320 15.58054 11.50398 
1 1 1    7    5   19 o  205.245   4.1676  429.450   16.002  442.774   19.616  402.945   27.667  210.206   4.6659  200.284   6.9069 9.921692 8.335226 
1 1 1    7    5   20 o  121.996   3.4130  149.934   7.8111  151.365   9.5437  147.032   13.595  122.934   3.8816  121.058   5.6149 1.876221 6.826031 
1 1 1    7    5   21 o  185.611   3.9402  346.895   13.750  349.337   16.825  341.986   23.859  186.704   4.5057  184.518   6.4652 2.185379 7.880379 
1 1 1    7    5   22 o  313.296   6.1462  985.803   38.511  985.803   38.511  ?   ?   313.296   6.1462  ?   ?       ?      ? 
1 1 1    7    5   23 o   94.609   3.8614   89.683   7.3064   89.683   7.3064  ?   ?    94.609   3.8614  ?   ?       ?      ? 
1 1 1    7    5   24 o  186.898   3.7443  360.739   13.140  382.866   16.311  319.817   22.181  195.436   4.1729  178.361   6.2181 17.07491 7.488530 
1 1 1    7    5   25 o  144.078   3.0378  194.573   7.5595  235.348   15.846  182.559   8.6014  153.134   5.1738  135.022   3.1852 18.11191 6.075693 
1 1 1    7    5   26 o  279.785   4.7614  792.304   22.791  779.155   46.168  796.541   26.207  277.773   8.3104  281.797   4.6499 -4.024841 9.522879 
1 1 1    7    5   27 o  170.145   3.3759  277.485   9.8693  316.293   20.586  265.904   11.246  177.376   5.8029  162.913   3.4515 14.46367 6.751806 
1 1 1    7    5   28 o   94.130   2.5113   89.113   4.5517   87.597   7.5011   89.996   5.7264   93.466   4.0128   94.793   3.0205 -1.327293 5.022509 
1 1 1    7    5   29 o   60.368   2.5308   35.397   2.9058   40.135   5.0804   33.093   3.5424   63.260   4.0155   57.477   3.0816 5.782425 5.061699 
1 1 1    7    5   30 o   98.662   2.7868   98.002   5.4631   94.495   8.1235  100.898   7.3817   97.024   4.1863  100.301   3.6798 -3.276474 5.573687 
1 1 1    7    5   31 o   76.792   2.5145   58.089   3.7308   63.248   6.2418   55.221   4.6536   79.368   3.9322   74.215   3.1352 5.152679 5.029048 
1 1 1    7    5   32 o   83.514   2.5262   69.789   4.0588   70.816   6.7554   69.209   5.0774   83.951   4.0234   83.077   3.0558 0.8739777 5.052334 
1 1 1    7    5   33 o  109.245   2.5542  119.987   5.3849  119.729   8.8592  120.138   6.7815  109.081   4.0608  109.409   3.0992 -0.3278580 5.108335 
1 1 1    7    5   34 o   80.440   2.5004   65.462   3.8488   63.700   6.4139   66.454   4.8114   79.521   4.0329   81.359   2.9569 -1.837830 5.000720 
1 1 1    7    5   35 o   66.522   2.5879   43.893   3.2975   46.951   5.6089   42.278   4.0765   68.200   4.1121   64.843   3.1433 3.357025 5.175860 
1 1 1    7    5   36 o   76.835   2.6118   59.851   3.8250   58.540   6.4361   60.568   4.7560   76.077   4.2300   77.592   3.0647 -1.515572 5.223519 
1 1 1    7    5   37 o   81.486   2.7483   67.011   4.4750   70.714   6.4792   63.633   6.1880   83.638   3.8733   79.334   3.9000 4.303986 5.496581 
1 1 1    7    5   38 o   61.339   2.8894   38.652   3.4841   34.817   5.2752   41.619   4.6402   58.514   4.5077   64.165   3.6158 -5.651375 5.778744 
1 1 1    7    5   39 f   32.020   4.5359   10.149   2.8428   5.8234   3.6387   16.925   4.5544   23.468   7.1270   40.572   5.6127 -17.10427 9.071706 
1 1 1    7    5   40 o   26.483   3.9313   8.3635   1.8207   5.2112   3.5195   9.5154   2.1275   22.307   7.0557   30.658   3.4697 -8.351524 7.862688 
1 1 1    7    5   41 o   16.651   3.9572   2.8589   1.4941   0.8940   3.2201   3.3979   1.6866   15.436   6.3907   17.866   4.6687 -2.429065 7.914407 
1 1 1    7    5   42 o   48.593   3.8406   0.0000   0.0000  ?   ?    24.106   3.7325  ?   ?    48.593   3.8406      ?      ? 
1 1 1    7    5   43 o   94.780   3.8465   0.0000   0.0000  ?   ?    92.015   7.2913  ?   ?    94.780   3.8465      ?      ? 
1 1 1    7    5   44 o   15.339   4.0943   2.0099   1.6596   0.5811   3.2196   2.5270   1.9368   14.879   6.2869   15.799   5.2467 -0.9196043 8.188573 
1 1 1    7    5   45 o   82.850   2.8234   70.793   4.6566   73.486   6.9780   68.632   6.2523   84.157   4.1458   81.544   3.8337 2.612785 5.646719 
1 1 1    7    5   46 o   32.410   4.0919   11.533   2.4114   11.333   4.2221   11.630   2.9378   31.463   6.8981   33.357   4.4035 -1.894463 8.183764 
1 1 1    7    5   47 o   8.6661   2.9995  -2.6434   1.1834  -1.7250   2.7405  -2.8540   1.3121   11.296   5.2067   6.0366   2.9796 5.259050 5.999023 
1 1 1    7    5   48 o   11.426   3.7041  -1.4382   1.9021  -1.5379   2.9717  -1.3691   2.4758   11.945   5.4711   10.907   4.9949 1.037860 7.408217 
1 1 1    7    5   49 o   27.951   4.5052   9.2435   2.4300   8.7023   3.8447   9.6035   3.1356   26.789   7.0714   29.114   5.5843 -2.325277 9.010485 
1 1 1    7    5   50 o   29.846   6.8507   12.388   4.4984   12.723   8.3457   12.251   5.3406   29.058   10.787   30.635   8.4481 -1.577084 13.70146 
1 1 1    7    5   51 o   29.782   3.7548   10.543   2.0831   12.283   2.7137   8.0453   3.2502   33.861   4.0071   25.703   6.3512 8.157381 7.509611 
1 1 1    7    5   52 o   9.9875   3.1673  -0.4534   1.2462  -0.5680   1.5376  -0.2342   2.1276   8.9603   4.0443   11.015   4.8757 -2.054465 6.334695 
1 1 1    7    5   53 o   19.016   4.3660   4.7918   2.2617   6.6606   2.5897  -1.2144   4.6427   23.539   5.5790   14.493   6.7174 9.045240 8.732013 
1 1 1    7    5   54 o   16.082   4.7141   2.4906   2.4356   2.3053   4.0265   2.5975   3.0587   16.314   6.9671   15.850   6.3522 0.4647818 9.428172 
1 1 1    7    6    0 o  156.346   4.1530  245.569   18.309  245.569   18.309  245.569   18.309  156.346   5.8733  156.346   5.8733 -0.000000 0.000000 
1 1 1    7    6    1 o  182.801   3.8709  338.196   13.268  345.656   16.256  323.310   22.964  185.878   4.3728  179.725   6.3887 6.152939 7.741882 
1 1 1    7    6    2 o  455.288   7.1438  2082.01   61.255  2090.70   75.021  2064.63  106.100  456.894   8.2099  453.681   11.693 3.212402 14.28750 
1 1 1    7    6    3 o  831.957   11.470  6870.41  166.242  6776.89  191.958  7151.01  332.493  821.960   11.677  841.955   19.745 -19.99506 22.93961 
1 1 1    7    6    4 o  115.648   3.2177  139.475   6.3081  144.954   7.2875  123.100   12.598  120.385   3.0268  110.911   5.6792 9.474068 6.435420 
1 1 1    7    6    5 o  459.628   6.7660  2107.26   53.967  2097.55   62.313  2136.40  107.951  457.752   6.8064  461.504   11.696 -3.751770 13.53193 
1 1 1    7    6    6 o  121.058   2.5119  147.358   5.9317  150.185   7.6308  143.042   9.4291  122.536   3.1137  119.579   3.9426 2.957260 5.023875 
1 1 1    7    6    7 o  794.135   9.5959  6333.64  152.398  6248.96  215.489  6418.37  215.558  788.802   13.659  799.467   13.481 -10.66516 19.19173 
1 1 1    7    6    8 o  239.859   3.2344  571.848   15.227  556.790   19.604  594.750   24.175  235.915   4.1548  243.803   4.9580 -7.887909 6.468703 
1 1 1    7    6    9 o   82.705   2.3749   68.330   3.8138   68.044   4.8390   68.798   6.1962   82.480   2.9335   82.930   3.7358 -0.4499130 4.749893 
1 1 1    7    6   10 o  296.794   3.8388  883.573   22.280  891.227   28.712  871.988   35.323  298.439   4.8104  295.148   5.9839 3.290436 7.677683 
1 1 1    7    6   11 o  299.206   4.8484  900.172   25.047  903.801   28.909  889.247   50.163  300.528   4.8097  297.884   8.4199 2.643707 9.696806 
1 1 1    7    6   12 o  241.074   4.2031  579.720   17.547  577.637   20.243  586.014   35.190  240.273   4.2124  241.874   7.2745 -1.600861 8.406109 
1 1 1    7    6   13 o  376.784   6.2109  1435.32   43.939  1459.01   53.829  1388.02   76.064  381.653   7.0521  371.914   10.226 9.739105 12.42189 
1 1 1    7    6   14 o  163.790   4.2503  268.644   13.923  266.700   19.635  270.610   19.746  163.194   6.0159  164.386   6.0058 -1.192230 8.500663 
1 1 1    7    6   15 f  185.787   3.9245  349.336   13.689  356.499   16.786  335.114   23.652  188.714   4.4475  182.861   6.4672 5.853256 7.848901 
1 1 1    7    6   16 o  332.975   5.6024  1122.01   35.035  1139.86   42.928  1086.38   60.628  337.201   6.3654  328.749   9.2211 8.452209 11.20475 
1 1 1    7    6   17 o  191.473   3.9806  367.664   14.377  368.271   17.623  366.457   24.858  191.774   4.5948  191.172   6.5015 0.6020508 7.961285 
1 1 1    7    6   18 o  216.563   4.2092  470.853   17.186  471.897   21.061  468.772   29.733  217.026   4.8521  216.100   6.8795 0.9261932 8.418434 
1 1 1    7    6   19 o   71.268   2.7303   51.154   3.8695   55.147   5.3457   46.758   5.6085   74.213   3.6016   68.323   4.1045 5.890587 5.460563 
1 1 1    7    6   20 o  160.085   3.7388  260.420   11.212  267.066   13.739  247.170   19.398  163.270   4.2073  156.901   6.1816 6.368454 7.477569 
1 1 1    7    6   21 o  164.073   3.7616  272.364   11.592  277.012   14.208  263.112   20.047  166.273   4.2725  161.873   6.1923 4.400269 7.523203 
1 1 1    7    6   22 o  226.928   4.9736  516.485   22.573  516.485   22.573  ?   ?   226.928   4.9736  ?   ?       ?      ? 
1 1 1    7    6   23 o  184.638   4.5663  341.863   16.862  341.863   16.862  ?   ?   184.638   4.5663  ?   ?       ?      ? 
1 1 1    7    6   24 o  181.029   6.5155  329.621   23.590  329.621   23.590  ?   ?   181.029   6.5155  ?   ?       ?      ? 
1 1 1    7    6   25 o   51.289   6.5787   26.460   6.7483   26.460   6.7483  ?   ?    51.289   6.5787  ?   ?       ?      ? 
1 1 1    7    6   26 o  189.240   6.6222  360.415   25.064  360.415   25.064  ?   ?   189.240   6.6222  ?   ?       ?      ? 
1 1 1    7    6   27 o  177.396   6.4798  316.809   22.990  316.809   22.990  ?   ?   177.396   6.4798  ?   ?       ?      ? 
1 1 1    7    6   28 o   34.458   3.5063   11.382   2.1742   20.267   3.5410   6.0048   2.7546   44.958   3.9381   23.957   5.8023 21.00148 7.012531 
1 1 1    7    6   29 o  256.595   3.2804  655.160   16.488  689.403   26.398  633.254   21.114  261.953   5.0386  251.237   4.2019 10.71594 6.560795 
1 1 1    7    6   30 f  104.396   2.6037  107.976   5.4020  122.688   8.2091   96.739   7.1742  110.588   3.7116   98.204   3.6527 12.38414 5.207464 
1 1 1    7    6   31 o  101.669   2.4554  102.451   4.8231  108.444   8.0239   99.061   6.0350  103.931   3.8602   99.408   3.0355 4.523193 4.910764 
1 1 1    7    6   32 o   79.944   2.4171   63.064   3.7085   67.917   6.2905   60.480   4.5911   82.225   3.8252   77.663   2.9558 4.561653 4.834134 
1 1 1    7    6   33 o  130.373   3.1288  166.859   7.0394  180.087   14.400  162.706   8.0693  133.440   5.3956  127.307   3.1692 6.133232 6.257548 
1 1 1    7    6   34 o   49.871   2.5008   24.521   2.3310   26.413   4.1774   23.666   2.8090   51.191   4.0802   48.551   2.8928 2.639896 5.001680 
1 1 1    7    6   35 o  152.158   2.6923  231.139   7.9809  243.459   12.978  223.647   10.121  155.258   4.1795  149.058   3.3949 6.200241 5.384613 
1 1 1    7    6   36 o   46.576   2.7567   21.973   2.3983   21.745   4.2147   22.082   2.9165   46.312   4.5503   46.840   3.1132 -0.5283089 5.513373 
1 1 1    7    6   37 o   75.280   2.6337   56.698   3.9388   61.890   6.0067   52.782   5.2170   78.251   3.8381   72.309   3.6074 5.942345 5.267300 
1 1 1    7    6   38 o   24.686   6.7282   6.5375   3.4119   6.5375   3.4119  ?   ?    24.686   6.7282  ?   ?       ?      ? 
1 1 1    7    6   39 o   55.651   3.3249   33.264   2.9991   28.679   6.3027   34.606   3.4099   52.701   5.9797   58.602   2.9094 -5.900383 6.649901 
1 1 1    7    6   40 o   25.540   4.1745   7.7149   1.7708   5.0506   4.0786   8.3338   1.9657   22.391   7.6137   28.688   3.4260 -6.297331 8.349011 
1 1 1    7    6   41 o   84.543   2.9439   70.353   4.3709   78.719   8.7616   67.580   5.0432   87.362   5.0145   81.723   3.0856 5.639565 5.887807 
1 1 1    7    6   42 o  108.526   3.1867   0.0000   0.0000  ?   ?   119.475   6.9169  ?   ?   108.526   3.1867      ?      ? 
1 1 1    7    6   43 o   26.609   5.1560   6.1367   1.8640   10.608   6.1966   5.6919   1.9545   30.081   9.3342   23.138   4.3828 6.943819 10.31195 
1 1 1    7    6   44 o   13.007   3.6800   1.0677   1.3521   0.4611   2.6118   1.2899   1.5804   13.465   5.6746   12.549   4.6870 0.9159279 7.359947 
1 1 1    7    6   45 o   44.282   3.0399   20.968   2.4571   18.945   4.3660   21.906   2.9726   42.288   5.1622   46.275   3.2119 -3.986217 6.079839 
1 1 1    7    6   46 o   57.456   2.6438   32.731   2.9218   39.239   5.0152   29.387   3.5948   61.423   4.0825   53.489   3.3603 7.934372 5.287587 
1 1 1    7    6   47 o   23.962   4.1989   6.0882   1.9747   8.7014   3.2635   4.5788   2.4803   27.722   6.0533   20.203   5.8205 7.519085 8.397713 
1 1 1    7    6   48 o   40.012   3.5489   16.214   2.6584   20.327   4.8661   14.464   3.1739   43.022   5.6553   37.001   4.2890 6.021030 7.097740 
1 1 1    7    6   49 o   69.185   3.5629   52.312   4.9023   56.509   6.8118   47.802   7.0606   72.440   4.7017   65.931   5.3545 6.509003 7.125818 
1 1 1    7    6   50 o   20.820   6.0388   3.2858   2.4324   8.0098   8.8933   2.9038   2.5289   25.005   10.501   16.635   5.9657 8.369896 12.07756 
1 1 1    7    6   51 o   13.562   4.0416   1.1318   1.5959   0.0858   3.7616   1.3614   1.7623   14.472   6.4353   12.652   4.8912 1.820206 8.083141 
1 1 1    7    6   52 o   18.942   3.9096   3.7298   1.6187   6.6426   2.6778   2.0526   2.0320   23.564   5.7293   14.320   5.3213 9.244493 7.819289 
1 1 1    7    6   53 o   14.188   3.6887   2.0864   1.3989   1.3298   2.2280   2.5787   1.7973   13.243   5.3740   15.133   5.0542 -1.890129 7.377348 
1 1 1    7    7    0 o   58.099   3.5895   34.531   5.8128   34.531   5.8128   34.531   5.8128   58.099   5.0764   58.099   5.0764 -0.000000 0.000000 
1 1 1    7    7    1 o  233.590   4.4636  558.218   19.448  581.627   23.848  511.736   33.605  241.103   4.9456  226.076   7.4321 15.02742 8.927262 
1 1 1    7    7    2 o  809.117   11.972  6545.10  183.201  6456.08  224.388  6723.06  317.277  801.739   13.994  816.495   19.429 -14.75574 23.94412 
1 1 1    7    7    3 o  419.903   6.6270  1760.03   52.576  1746.59   64.407  1786.86   91.020  417.643   7.7108  422.162   10.780 -4.518311 13.25403 
1 1 1    7    7    4 o  350.017   5.7024  1215.66   37.809  1192.56   46.319  1261.78   65.454  345.160   6.7098  354.874   9.2221 -9.714508 11.40475 
1 1 1    7    7    5 o  207.934   3.9068  440.161   13.955  447.564   16.120  418.018   27.879  211.522   3.8104  204.346   6.8215 7.175537 7.813565 
1 1 1    7    7    6 o  223.792   4.1623  491.796   17.720  471.976   21.708  531.379   30.678  217.187   4.9975  230.398   6.6577 -13.21069 8.324658 
1 1 1    7    7    7 o  313.037   5.1469  1001.28   27.613  1021.02   31.888  942.091   55.212  319.438   4.9913  306.636   9.0028 12.80267 10.29386 
1 1 1    7    7    8 o  243.129   4.1945  590.129   17.679  588.610   20.410  594.691   35.374  242.558   4.2073  243.700   7.2578 -1.141632 8.389084 
1 1 1    7    7    9 o  460.835   6.9646  2181.41   54.868  2232.36   63.357  2028.54  109.737  472.189   6.7088  449.480   12.207 22.70850 13.92920 
1 1 1    7    7   10 o  552.433   8.2123  3091.74   78.165  3119.27   90.250  3009.11  156.365  557.964   8.0875  546.902   14.295 11.06250 16.42463 
1 1 1    7    7   11 o  180.466   3.7912  334.146   11.687  342.093   13.491  310.234   23.401  184.919   3.6477  176.012   6.6474 8.906570 7.582489 
1 1 1    7    7   12 f  452.963   6.8393  2105.42   52.991  2151.81   61.183  1966.15  106.005  463.547   6.5995  442.379   11.981 21.16766 13.67861 
1 1 1    7    7   13 o  254.889   4.5772  646.866   22.076  639.101   27.057  662.330   38.182  252.674   5.3542  257.103   7.4254 -4.428711 9.154432 
1 1 1    7    7   14 o   87.692   3.6676   76.973   6.4298   73.965   9.0164   80.084   9.1719   85.949   5.2452   89.436   5.1276 -3.487045 7.335160 
1 1 1    7    7   15 o  451.823   5.7538  2049.55   51.987  2009.78   73.473  2089.43   73.570  447.418   8.2107  456.229   8.0628 -8.811707 11.50762 
1 1 1    7    7   16 o  149.265   2.9310  223.093   8.7477  227.624   12.326  218.496   12.416  150.794   4.0872  147.735   4.2021 3.058746 5.862013 
1 1 1    7    7   17 o  193.867   3.2780  376.385   12.709  368.948   17.901  383.943   18.046  191.934   4.6633  195.800   4.6082 -3.865067 6.556046 
1 1 1    7    7   18 o  290.203   4.1435  844.798   24.049  836.538   33.958  853.109   34.062  288.777   5.8797  291.629   5.8400 -2.852295 8.287101 
1 1 1    7    7   19 o  117.372   2.7612  138.008   6.4794  139.117   9.0631  136.848   9.2667  117.858   3.8449  116.887   3.9639 0.9705200 5.522361 
1 1 1    7    7   20 o  159.136   2.9552  253.754   9.4039  257.249   13.240  250.196   13.359  160.245   4.1312  158.027   4.2268 2.218536 5.910422 
1 1 1    7    7   21 o  127.456   3.3133  158.847   8.0433  150.430   9.8427  175.766   13.955  122.540   4.0161  132.372   5.2710 -9.832199 6.626667 
1 1 1    7    7   22 o  109.457   3.8661  120.032   8.4634  120.032   8.4634  ?   ?   109.457   3.8661  ?   ?       ?      ? 
1 1 1    7    7   23 o   93.760   3.8383   88.087   7.1976   88.087   7.1976  ?   ?    93.760   3.8383  ?   ?       ?      ? 
1 1 1    7    7   24 o  257.461   5.4754  668.294   28.192  664.789   40.052  671.736   39.689  256.777   7.7990  258.145   7.6873 -1.368225 10.95074 
1 1 1    7    7   25 o  262.474   5.5348  694.644   29.050  712.665   41.312  677.018   40.857  265.857   7.7696  259.091   7.8847 6.766144 11.06956 
1 1 1    7    7   26 o   81.222   6.1908   66.354   10.057   66.354   10.057  ?   ?    81.222   6.1908  ?   ?       ?      ? 
1 1 1    7    7   27 o  138.952   6.0580  194.231   16.835  194.231   16.835  ?   ?   138.952   6.0580  ?   ?       ?      ? 
1 1 1    7    7   28 o  102.636   4.0689  105.650   8.3523  105.650   8.3523  ?   ?   102.636   4.0689  ?   ?       ?      ? 
1 1 1    7    7   29 o   75.574   4.0375   57.292   6.1026   57.292   6.1026  ?   ?    75.574   4.0375  ?   ?       ?      ? 
1 1 1    7    7   30 o  127.105   4.1523  162.243   10.555  162.243   10.555  ?   ?   127.105   4.1523  ?   ?       ?      ? 
1 1 1    7    7   31 o  106.519   3.9791  113.952   8.4771  113.952   8.4771  ?   ?   106.519   3.9791  ?   ?       ?      ? 
1 1 1    7    7   32 o   44.355   2.5254   17.295   2.0935   28.211   3.8782   12.806   2.4870   52.996   3.6589   35.714   3.4818 17.28173 5.050836 
1 1 1    7    7   33 o   17.693   3.6810   3.1457   1.1809   2.8548   2.8015   3.2085   1.3023   17.866   6.2918   17.519   3.8226 0.3468418 7.362030 
1 1 1    7    7   34 f  101.909   2.2150  100.758   4.3726  118.714   7.3582   90.955   5.4367  108.643   3.3864   95.175   2.8562 13.46783 4.430060 
1 1 1    7    7   35 o   77.069   2.3182   57.919   3.3977   65.683   5.9404   54.145   4.1421   80.725   3.6794   73.412   2.8211 7.312958 4.636451 
1 1 1    7    7   36 o   31.261   3.6258   9.4429   1.8516   11.403   4.0134   8.9130   2.0869   32.795   6.3455   29.727   3.5102 3.068090 7.251638 
1 1 1    7    7   37 o   50.694   3.5147   25.074   3.4879   32.900   5.6343   20.213   4.4412   56.840   4.9563   44.548   4.9848 12.29252 7.029425 
1 1 1    7    7   38 o   84.101   5.3886   72.493   9.0638   72.493   9.0638  ?   ?    84.101   5.3886  ?   ?       ?      ? 
1 1 1    7    7   39 o   22.105   4.5550   5.0429   2.1080   6.0888   3.3382   4.3491   2.7187   23.830   6.7165   20.380   6.1547 3.449793 9.110022 
1 1 1    7    7   40 o   14.819   3.7818   1.8226   1.2724   2.1872   2.6226   1.7104   1.4551   16.245   6.0437   13.393   4.5477 2.852110 7.563585 
1 1 1    7    7   41 f   76.012   2.4717   57.684   3.5966   62.130   6.1311   55.352   4.4409   78.053   3.9276   73.972   3.0018 4.081139 4.943334 
1 1 1    7    7   42 o   18.858   5.1224   2.0630   1.4779   5.1296   6.0932   1.8713   1.5234   23.864   9.1270   13.851   4.6531 10.01239 10.24472 
1 1 1    7    7   43 o   50.154   3.0934   0.0000   0.0000  ?   ?    25.562   3.1029  ?   ?    50.154   3.0934      ?      ? 
1 1 1    7    7   44 o   50.862   2.9079   25.248   2.6683   30.277   5.1933   23.444   3.1103   53.801   4.8264   47.923   3.2451 5.878227 5.815857 
1 1 1    7    7   45 o   24.843   4.2518   7.2603   1.9200   5.4729   3.9633   7.8084   2.1947   22.235   7.5053   27.451   3.9975 -5.215530 8.503541 
1 1 1    7    7   46 o   51.662   2.8711   25.405   2.6738   33.579   5.3015   22.616   3.0964   56.404   4.6995   46.919   3.2997 9.485065 5.742270 
1 1 1    7    7   47 o   30.841   3.7107   9.0909   1.9478   13.186   4.1045   7.9005   2.2128   34.170   6.2375   27.513   4.0213 6.656521 7.421427 
1 1 1    7    7   48 o   17.257   4.4631   2.2617   1.5827   4.9303   3.9296   1.7450   1.7291   20.910   7.4428   13.604   4.9276 7.306283 8.926178 
1 1 1    7    7   49 o   18.884   5.6100  -0.4805   1.6014   12.235   7.7977  -1.0405   1.6363   28.978   10.467   8.7890   4.0399 20.18912 11.21997 
1 1 1    7    7   50 o   13.164   4.0566   0.1237   1.3177   2.3210   3.8836  -0.1621   1.4008   17.165   7.0516   9.1621   4.0125 8.003310 8.113269 
1 1 1    7    7   51 o   15.577   4.2027   2.2333   1.4381   2.5052   3.7950   2.1878   1.5540   16.954   6.9688   14.200   4.6996 2.754604 8.405380 
1 1 1    7    7   52 o   33.890   3.5009   11.566   2.0025   15.738   4.3810   10.464   2.2515   36.450   6.0096   31.331   3.5930 5.118097 7.001826 
1 1 1    7    7   53 o   14.815   3.9255   2.3511   1.4715   0.0145   3.6244   2.8123   1.6101   13.965   6.2603   15.665   4.7376 -1.700181 7.850928 
1 1 1    7    8    0 o  295.123   4.1774  872.367   34.839  872.367   34.839  872.367   34.839  295.123   5.9078  295.123   5.9078 -0.000000 0.000000 
1 1 1    7    8    1 o  346.033   4.6601  1198.57   32.251  1204.46   45.611  1192.69   45.608  346.883   6.5744  345.182   6.6064 1.701233 9.320271 
1 1 1    7    8    2 o  524.431   6.5965  2757.64   69.115  2610.10   97.722  2905.30   97.764  510.359   9.5738  538.503   9.0774 -28.14392 13.19305 
1 1 1    7    8    3 o  589.183   7.3107  3479.94   86.144  3509.65  121.823  3450.22  121.829  591.705   10.294  586.661   10.383 5.043457 14.62131 
1 1 1    7    8    4 o  565.300   6.9867  3203.04   78.985  3156.73  111.686  3249.37  111.718  561.203   9.9506  569.396   9.8102 -8.193420 13.97337 
1 1 1    7    8    5 o  382.281   5.0587  1463.27   38.673  1486.40   54.683  1440.11   54.700  385.309   7.0960  379.254   7.2116 6.054291 10.11734 
1 1 1    7    8    6 o  368.944   4.9435  1362.94   36.473  1386.93   51.578  1338.94   51.583  372.195   6.9289  365.692   7.0528 6.503601 9.886971 
1 1 1    7    8    7 o  333.610   4.5597  1114.16   30.423  1120.58   42.999  1107.74   43.049  334.572   6.4260  332.647   6.4706 1.925018 9.119359 
1 1 1    7    8    8 o  262.902   3.5672  693.216   18.339  699.205   23.634  684.151   29.075  264.352   4.4701  261.452   5.5604 2.900604 7.134385 
1 1 1    7    8    9 o  132.192   2.4273  173.046   6.2853  166.519   8.0405  183.300   10.078  129.024   3.1159  135.360   3.7227 -6.336807 4.854621 
1 1 1    7    8   10 o  228.970   3.2486  524.470   14.556  523.904   18.738  525.331   23.117  228.829   4.0943  229.110   5.0449 -0.2802277 6.497269 
1 1 1    7    8   11 f  178.187   2.9016  319.210   10.080  324.763   12.949  310.671   16.058  180.174   3.5935  176.199   4.5568 3.974854 5.803252 
1 1 1    7    8   12 o  225.264   3.1750  506.838   13.993  503.238   17.979  512.372   22.287  224.267   4.0083  226.261   4.9251 -1.994034 6.350008 
1 1 1    7    8   13 o  358.441   4.3308  1284.68   30.418  1276.16   39.204  1297.55   48.217  357.007   5.4906  359.875   6.6991 -2.867645 8.661684 
1 1 1    7    8   14 o  494.372   8.9181  2465.72   88.168  2505.11  124.672  2426.29  124.706  498.358   12.508  490.386   12.715 7.972656 17.83618 
1 1 1    7    8   15 o  291.683   5.8357  854.643   34.022  818.681   48.058  890.776   48.172  285.505   8.4162  297.861   8.0862 -12.35541 11.67135 
1 1 1    7    8   16 o  233.296   3.5602  545.163   16.612  545.596   23.451  544.727   23.534  233.390   5.0239  233.202   5.0458 0.1875305 7.120409 
1 1 1    7    8   17 o  143.868   2.8949  207.340   8.3263  211.978   11.709  202.595   11.843  145.500   4.0236  142.237   4.1631 3.263138 5.789721 
1 1 1    7    8   18 o  326.459   4.4786  1070.00   29.241  1072.85   41.304  1067.14   41.403  326.898   6.3175  326.020   6.3498 0.8778076 8.957185 
1 1 1    7    8   19 f  271.600   3.9344  740.061   21.371  729.812   30.160  750.396   30.285  269.708   5.5913  273.493   5.5367 -3.785767 7.868802 
1 1 1    7    8   20 f  198.145   3.2660  393.507   12.942  392.634   18.236  394.393   18.372  197.925   4.6068  198.366   4.6308 -0.4406128 6.531942 
1 1 1    7    8   21 o  323.612   6.1796  1051.92   39.996  1051.92   39.996  ?   ?   323.612   6.1796  ?   ?       ?      ? 
1 1 1    7    8   22 o   79.554   3.8395   63.411   6.1089   63.411   6.1089  ?   ?    79.554   3.8395  ?   ?       ?      ? 
1 1 1    7    8   23 o  135.732   5.8564  185.100   15.898  185.100   15.898  ?   ?   135.732   5.8564  ?   ?       ?      ? 
1 1 1    7    8   24 o   42.225   5.1194   16.959   4.0841   23.264   7.0588   13.787   5.0074   48.058   7.3440   36.391   7.1343 11.66682 10.23878 
1 1 1    7    8   25 o  177.079   4.5273  315.141   16.026  323.652   23.092  307.231   22.261  179.378   6.4366  174.779   6.3682 4.598969 9.054523 
1 1 1    7    8   26 o   68.405   4.3048   46.502   5.8088   50.363   9.1330   43.879   7.5276   70.736   6.4557   66.074   5.6964 4.662354 8.609533 
1 1 1    7    8   27 o  175.883   4.4893  311.099   15.764  337.847   22.677  286.089   21.928  183.220   6.1886  168.546   6.5052 14.67406 8.978608 
1 1 1    7    8   28 o   88.883   4.0351   79.233   7.1731   79.233   7.1731  ?   ?    88.883   4.0351  ?   ?       ?      ? 
1 1 1    7    8   29 o  104.910   3.9457  110.415   8.2789  110.415   8.2789  ?   ?   104.910   3.9457  ?   ?       ?      ? 
1 1 1    7    8   30 o  117.599   4.0289  138.873   9.4759  138.873   9.4759  ?   ?   117.599   4.0289  ?   ?       ?      ? 
1 1 1    7    8   31 o  111.041   4.0813  123.883   9.0639  123.883   9.0639  ?   ?   111.041   4.0813  ?   ?       ?      ? 
1 1 1    7    8   32 o   27.552   7.7534   7.9734   4.4518   7.9734   4.4518  ?   ?    27.552   7.7534  ?   ?       ?      ? 
1 1 1    7    8   33 o  104.565   4.1571  110.138   8.6937  110.138   8.6937  ?   ?   104.565   4.1571  ?   ?       ?      ? 
1 1 1    7    8   34 o  131.894   4.3029  175.676   11.351  175.676   11.351  ?   ?   131.894   4.3029  ?   ?       ?      ? 
1 1 1    7    8   35 o   27.439   8.9939   7.6895   5.6913   7.6895   5.6913  ?   ?    27.439   8.9939  ?   ?       ?      ? 
1 1 1    7    8   36 o   94.707   3.0665   85.523   5.2211  156.333   8.5182   42.914   6.6078  124.509   3.4207   64.905   5.0903 59.60381 6.132934 
1 1 1    7    8   37 o   76.900   5.7381   60.656   8.8252   60.656   8.8252  ?   ?    76.900   5.7381  ?   ?       ?      ? 
1 1 1    7    8   38 o   29.787   4.4324   6.7150   1.6275   13.433   5.6139   6.0986   1.7005   35.005   8.1613   24.568   3.4608 10.43737 8.864758 
1 1 1    7    8   39 o   92.470   3.5580   88.802   6.3225   92.423   8.0132   82.828   10.291   95.334   4.2027   89.606   5.7424 5.728004 7.116024 
1 1 1    7    8   40 o   41.476   2.7194   14.784   1.9590   23.476   4.2479   12.436   2.2077   47.894   4.4347   35.058   3.1487 12.83619 5.438866 
1 1 1    7    8   41 o   38.604   2.8984   12.978   1.9168   19.977   4.2323   11.172   2.1499   44.016   4.8076   33.192   3.2386 10.82458 5.796729 
1 1 1    7    8   42 o   49.526   3.5508   19.261   2.3067   34.941   7.4324   17.590   2.4265   57.370   6.4777   41.682   2.9107 15.68798 7.101572 
1 1 1    7    8   43 o   78.494   2.8968   0.0000   0.0000  ?   ?    62.489   4.5476  ?   ?    78.494   2.8968      ?      ? 
1 1 1    7    8   44 o   39.764   3.1929   14.315   2.1536   20.878   4.7807   12.645   2.4122   44.391   5.3847   35.137   3.4325 9.253986 6.385756 
1 1 1    7    8   45 o   20.703   4.5608   3.8896   1.6140   6.2780   4.2443   3.4859   1.7451   23.516   7.7668   17.891   4.7832 5.625013 9.121539 
1 1 1    7    8   46 o   47.307   2.7337   20.204   2.3444   31.180   4.6898   16.548   2.7069   54.531   4.3002   40.083   3.3766 14.44773 5.467422 
1 1 1    7    8   47 o   14.169   4.2208   0.2027   1.3133   3.4168   4.0730  -0.1702   1.3875   19.156   7.4296   9.1830   4.0078 9.972527 8.441591 
1 1 1    7    8   48 o   18.935   4.6252   3.1383   1.7616   5.9773   4.0659   2.4823   1.9545   22.439   7.6019   15.432   5.2706 7.007544 9.250333 
1 1 1    7    8   49 o   49.865   4.3318   17.722   2.9317   47.116   9.5195   14.642   3.0815   62.572   7.6068   37.158   4.1465 25.41368 8.663575 
1 1 1    7    8   50 o   14.897   4.2065   0.7521   1.3728   4.5563   3.7788   0.1737   1.4735   19.884   7.2764   9.9101   4.2229 9.973403 8.413034 
1 1 1    7    8   51 o   17.123   3.9527   3.6614   1.6070  -0.4372   3.9670   4.4660   1.7576   14.352   6.4861   19.893   4.5194 -5.540530 7.905371 
1 1 1    7    8   52 o   17.105   4.0860   1.0991   1.3151   8.0850   3.6847   0.0793   1.4078   24.764   7.0813   9.4456   4.0787 15.31874 8.171933 
1 1 1    7    8   53 o   14.821   4.3749   1.5424   2.0938   2.3769   3.4555   1.0582   2.6319   16.154   6.6464   13.487   5.6907 2.667439 8.749838 
1 1 1    7    9    0 f  445.875   5.7303  1991.55   72.213  1991.55   72.213  1991.55   72.213  445.875   8.1039  445.875   8.1039 -0.000000 0.000000 
1 1 1    7    9    1 o  461.902   5.8893  2137.57   54.384  2207.73   76.925  2067.46   76.895  469.494   8.1924  454.310   8.4628 15.18359 11.77855 
1 1 1    7    9    2 o  283.163   4.8123  786.945   25.888  754.502   31.661  852.396   44.969  274.574   5.7654  291.752   7.7068 -17.17874 9.624658 
1 1 1    7    9    3 o  505.484   6.3857  2560.31   64.551  2519.43   91.274  2601.22   91.305  501.439   9.1012  509.529   8.9598 -8.090302 12.77141 
1 1 1    7    9    4 o   99.071   2.6556   98.167   5.2612   96.129   7.3909  100.261   7.4910   98.028   3.7697  100.113   3.7413 -2.084610 5.311127 
1 1 1    7    9    5 o  209.504   3.3826  439.217   14.170  427.342   20.007  451.171   20.072  206.661   4.8406  212.347   4.7263 -5.686569 6.765300 
1 1 1    7    9    6 o  391.528   5.1708  1535.44   40.476  1488.68   57.218  1582.29   57.266  385.551   7.4203  397.504   7.2032 -11.95395 10.34151 
1 1 1    7    9    7 o  235.293   3.6052  554.050   16.965  558.334   23.966  549.748   24.019  236.205   5.0731  234.380   5.1239 1.824738 7.210451 
1 1 1    7    9    8 o  424.873   5.5421  1809.09   47.070  1874.29   66.567  1743.89   66.569  432.546   7.6947  417.200   7.9781 15.34634 11.08414 
1 1 1    7    9    9 o  210.955   3.3965  445.349   14.328  436.214   20.218  454.567   20.309  208.780   4.8419  213.130   4.7645 -4.349289 6.792940 
1 1 1    7    9   10 o  177.861   2.9057  317.845   10.075  322.614   12.933  310.482   16.069  179.577   3.6010  176.146   4.5613 3.431396 5.811381 
1 1 1    7    9   11 o  440.727   5.2616  1958.32   45.267  2004.90   58.389  1888.15   71.666  447.434   6.5248  434.020   8.2561 13.41443 10.52315 
1 1 1    7    9   12 o  219.744   3.0621  480.869   12.664  476.300   15.446  490.238   22.120  218.188   3.5396  221.301   4.9977 -3.113434 6.124134 
1 1 1    7    9   13 o  301.203   3.6021  906.910   20.418  903.881   24.940  913.069   35.558  300.510   4.1495  301.895   5.8892 -1.385040 7.204232 
1 1 1    7    9   14 o  278.134   4.8886  775.830   25.673  775.816   31.490  775.858   44.333  278.264   5.6583  278.005   7.9735 0.2589417 9.777149 
1 1 1    7    9   15 f  454.060   8.2813  2079.44   75.201  2056.14  106.323  2102.77  106.377  451.494   11.775  456.627   11.648 -5.132568 16.56265 
1 1 1    7    9   16 o  336.721   4.5454  1137.25   30.611  1134.80   43.254  1139.70   43.326  336.358   6.4298  337.085   6.4266 -0.7268372 9.090810 
1 1 1    7    9   17 o  109.302   2.6868  119.551   5.8701  113.984   8.1959  125.414   8.4113  106.690   3.8410  111.915   3.7579 -5.225098 5.373558 
1 1 1    7    9   18 o  299.082   4.1590  897.713   24.878  897.468   35.125  897.960   35.240  299.043   5.8729  299.121   5.8905 -0.7876587E-01 8.318017 
1 1 1    7    9   19 f  237.892   3.6061  567.543   17.148  543.715   24.154  591.759   24.349  232.846   5.1867  242.938   5.0114 -10.09251 7.212170 
1 1 1    7    9   20 o  266.854   3.9057  715.043   20.812  666.490   29.341  764.210   29.526  257.702   5.6928  276.006   5.3488 -18.30414 7.811407 
1 1 1    7    9   21 o  194.426   4.5949  379.006   17.867  379.006   17.867  ?   ?   194.426   4.5949  ?   ?       ?      ? 
1 1 1    7    9   22 o   79.232   3.8693   62.904   6.1314   62.904   6.1314  ?   ?    79.232   3.8693  ?   ?       ?      ? 
1 1 1    7    9   23 o  147.201   6.0236  217.753   17.734  217.753   17.734  ?   ?   147.201   6.0236  ?   ?       ?      ? 
1 1 1    7    9   24 o  143.689   4.2472  207.587   12.198  203.685   17.456  211.310   17.052  142.354   6.1311  145.024   5.8792 -2.669617 8.494395 
1 1 1    7    9   25 o  134.576   4.2503  182.400   11.404  177.458   16.667  186.751   15.638  132.827   6.2739  136.325   5.7356 -3.498535 8.500545 
1 1 1    7    9   26 o  111.525   3.9711  123.772   8.7593  152.623   13.053  100.134   11.815  123.263   5.2946   99.787   5.9200 23.47670 7.942251 
1 1 1    7    9   27 o  164.032   3.8247  270.666   11.906  271.192   14.691  269.660   20.323  164.395   4.4683  163.668   6.2087 0.7270813 7.649408 
1 1 1    7    9   28 o  183.486   3.9632  341.447   13.694  347.258   16.830  330.063   23.557  185.999   4.5242  180.973   6.5084 5.025864 7.926373 
1 1 1    7    9   29 o  159.766   4.3325  256.349   13.844  256.349   13.844  ?   ?   159.766   4.3325  ?   ?       ?      ? 
1 1 1    7    9   30 o  242.063   5.2687  590.242   25.507  590.242   25.507  ?   ?   242.063   5.2687  ?   ?       ?      ? 
1 1 1    7    9   31 o   83.357   3.9791   69.816   6.6337   69.816   6.6337  ?   ?    83.357   3.9791  ?   ?       ?      ? 
1 1 1    7    9   32 o   93.026   5.6044   87.580   10.427   87.580   10.427  ?   ?    93.026   5.6044  ?   ?       ?      ? 
1 1 1    7    9   33 f   21.078   7.9487   3.4221   4.5678   3.4221   4.5678  ?   ?    21.078   7.9487  ?   ?       ?      ? 
1 1 1    7    9   34 o  107.379   5.8360  117.498   12.533  117.498   12.533  ?   ?   107.379   5.8360  ?   ?       ?      ? 
1 1 1    7    9   35 f   71.680   6.1484   52.619   8.8143   52.619   8.8143  ?   ?    71.680   6.1484  ?   ?       ?      ? 
1 1 1    7    9   36 o   79.484   4.3636   64.050   6.9368   64.050   6.9368  ?   ?    79.484   4.3636  ?   ?       ?      ? 
1 1 1    7    9   37 o   70.391   4.2923   50.301   6.0427   50.301   6.0427  ?   ?    70.391   4.2923  ?   ?       ?      ? 
1 1 1    7    9   38 f   25.102   5.8163   6.4649   3.3242   6.1327   4.3185   6.9479   5.2077   24.284   7.8294   25.919   8.6032 -1.635548 11.63254 
1 1 1    7    9   39 o   76.375   3.5078   59.437   5.1994   58.415   6.5785   61.138   8.4872   75.719   4.3440   77.031   5.5089 -1.312592 7.015593 
1 1 1    7    9   40 o   21.350   5.3519   4.4116   2.8702   4.0197   4.1307   4.7775   3.9911   20.874   7.6107   21.825   7.5266 -0.9505253 10.70386 
1 1 1    7    9   41 o   68.033   3.6248   46.970   4.8405   42.996   6.1785   53.285   7.7888   64.541   4.7865   71.524   5.4449 -6.982216 7.249660 
1 1 1    7    9   42 o   17.464   5.4316  -0.7186   3.0966   2.3573   6.4882  -1.6259   3.5239   21.523   9.0007   13.405   6.0824 8.118546 10.86322 
1 1 1    7    9   43 o   17.637   7.0436   0.0000   0.0000  ?   ?    2.1158   3.7428  ?   ?    17.637   7.0436      ?      ? 
1 1 1    7    9   44 o   44.487   4.1341   21.101   3.6566   20.108   4.8711   22.383   5.5345   43.415   5.6100   45.560   6.0739 -2.144997 8.268287 
1 1 1    7    9   45 o   13.628   4.3127  -1.2888   2.5191  -4.6268   4.1074   0.7238   3.1893   12.408   5.9289   14.847   6.2645 -2.438562 8.625310 
1 1 1    7    9   46 o   19.885   4.9476   2.9643   2.6725   7.7837   4.2273  -0.2442   3.4492   25.566   7.6653   14.204   6.2577 11.36241 9.895243 
1 1 1    7    9   47 o   34.034   4.9251   14.340   3.3108   19.893   4.4832   7.6772   4.9103   42.953   5.2187   25.114   8.3540 17.83874 9.850122 
1 1 1    7    9   48 o   21.957   7.9070   5.6253   4.4465   5.6253   4.4465  ?   ?    21.957   7.9070  ?   ?       ?      ? 
1 1 1    7    9   49 o   20.021   5.1453   4.4883   2.6630   4.6639   3.9081   4.3360   3.6385   20.319   7.4034   19.723   7.1476 0.5955429 10.29069 
1 1 1    7    9   50 o   15.086   4.4568   1.1514   2.2986   2.6770   3.3165  -0.2589   3.1887   16.868   6.6636   13.304   5.9202 3.564140 8.913625 
1 1 1    7    9   51 f   13.783   4.2938   0.0672   2.3466  -2.0436   3.8511   1.3137   2.9595   12.997   6.0598   14.569   6.0848 -1.572486 8.587589 
1 1 1    7    9   52 o   17.562   5.0377   2.8190   2.9063   5.3708   4.1098   0.2664   4.1105   20.291   7.5624   14.833   6.6577 5.458521 10.07540 
1 1 1    7    9   53 o   19.021   4.9006   4.6475   2.5266   5.7810   3.1056   2.4283   4.3453   21.135   6.6180   16.907   7.2294 4.228941 9.801155 
1 1 1    7   10    0 o   34.650   3.1389   12.591   2.9951   12.591   2.9951   12.591   2.9951   34.650   4.4391   34.650   4.4391 -0.000000 0.000000 
1 1 1    7   10    1 o  582.802   7.0679  3405.24   82.383  3422.79  116.504  3387.68  116.510  584.308   9.9694  581.295   10.022 3.012512 14.13578 
1 1 1    7   10    2 o  321.835   4.4359  1036.84   28.552  1044.78   40.379  1028.90   40.378  323.068   6.2493  320.601   6.2973 2.466339 8.871803 
1 1 1    7   10    3 o  239.530   3.6572  574.164   17.519  565.267   24.750  583.098   24.801  237.669   5.2068  241.391   5.1372 -3.721725 7.314423 
1 1 1    7   10    4 o  261.905   3.8464  686.503   20.147  680.513   28.489  692.496   28.496  260.761   5.4626  263.049   5.4165 -2.287689 7.692753 
1 1 1    7   10    5 o  372.562   4.9585  1389.97   36.946  1400.79   52.247  1379.15   52.252  374.014   6.9847  371.110   7.0399 2.904327 9.916995 
1 1 1    7   10    6 o  225.888   3.5439  510.840   16.000  533.442   22.649  488.324   22.605  230.882   4.9048  220.895   5.1167 9.986511 7.087848 
1 1 1    7   10    7 o  347.534   4.7041  1209.64   32.689  1238.99   46.219  1180.27   46.240  351.758   6.5697  343.310   6.7344 8.448395 9.408142 
1 1 1    7   10    8 o  269.344   3.8859  726.315   20.926  746.909   29.585  705.696   29.604  273.169   5.4151  265.518   5.5747 7.650757 7.771818 
1 1 1    7   10    9 o  144.288   2.8898  208.274   8.3369  201.385   11.716  215.341   11.866  141.871   4.1291  146.706   4.0441 -4.835159 5.779611 
1 1 1    7   10   10 o  278.107   3.9529  774.455   21.980  796.587   31.070  752.280   31.098  282.090   5.5070  274.124   5.6723 7.966095 7.905871 
1 1 1    7   10   11 o  326.082   4.4926  1065.07   29.299  1071.20   41.402  1058.92   41.466  327.023   6.3302  325.139   6.3767 1.883911 8.985189 
1 1 1    7   10   12 o  180.538   2.8869  326.058   10.187  325.448   13.082  327.000   16.239  180.340   3.6270  180.737   4.4923 -0.3965302 5.773711 
1 1 1    7   10   13 o  333.973   3.9934  1115.40   25.111  1111.22   30.684  1123.87   43.695  333.136   4.6054  334.811   6.5253 -1.674591 7.986787 
1 1 1    7   10   14 o  166.296   2.7693  281.519   8.5424  289.914   10.389  263.996   15.010  170.219   3.0517  162.372   4.6220 7.847168 5.538523 
1 1 1    7   10   15 o  305.255   6.0276  937.540   36.731  871.048   51.886  1004.34   52.006  294.340   8.8139  316.170   8.2244 -21.82965 12.05511 
1 1 1    7   10   16 o  175.369   3.8687  311.044   12.812  300.063   21.912  316.748   15.793  172.918   6.3361  177.820   4.4408 -4.902222 7.737308 
1 1 1    7   10   17 o  209.435   3.4498  439.684   14.448  428.997   20.363  450.520   20.503  206.867   4.9216  212.002   4.8356 -5.134796 6.899690 
1 1 1    7   10   18 o  241.138   3.6656  583.436   17.656  547.262   24.883  620.112   25.055  233.587   5.3263  248.688   5.0375 -15.10088 7.331125 
1 1 1    7   10   19 o  143.858   2.8773  207.257   8.2765  200.877   11.603  213.867   11.809  141.603   4.0970  146.113   4.0412 -4.510376 5.754679 
1 1 1    7   10   20 o   88.516   3.2660   75.299   5.3473   70.478   6.3491   87.062   9.9184   83.881   3.7846   93.152   5.3238 -9.271027 6.531929 
1 1 1    7   10   21 o  118.224   3.9662  140.060   9.3781  140.060   9.3781  ?   ?   118.224   3.9662  ?   ?       ?      ? 
1 1 1    7   10   22 o   89.438   5.6219   80.339   10.056   80.339   10.056  ?   ?    89.438   5.6219  ?   ?       ?      ? 
1 1 1    7   10   23 o   38.764   4.1517   14.739   3.0534   14.020   3.7236   16.214   5.3346   37.381   4.9806   40.147   6.6437 -2.766224 8.303377 
1 1 1    7   10   24 o  165.083   4.4237  274.105   14.595  271.606   20.987  276.445   20.311  164.335   6.3855  165.830   6.1240 -1.495438 8.847466 
1 1 1    7   10   25 o   96.956   4.1474   95.222   7.9665   88.139   11.835  101.090   10.773   93.593   6.3225  100.320   5.3692 -6.726990 8.294732 
1 1 1    7   10   26 o  127.236   4.1068  161.129   10.394  185.191   15.582  141.837   13.952  135.715   5.7407  118.757   5.8744 16.95866 8.213626 
1 1 1    7   10   27 o   95.857   3.5318   93.469   6.3743   95.917   7.8518   88.736   10.917   97.797   4.0143   93.917   5.8119 3.879501 7.063503 
1 1 1    7   10   28 o   72.959   3.6397   52.849   5.1558   50.886   6.4945   56.195   8.4786   71.189   4.5614   74.728   5.6730 -3.538597 7.279352 
1 1 1    7   10   29 o  187.520   4.0516  357.018   14.307  362.128   17.573  346.973   24.640  189.789   4.6296  185.251   6.6503 4.537735 8.103129 
1 1 1    7   10   30 o  196.153   6.6546  389.426   26.106  389.426   26.106  ?   ?   196.153   6.6546  ?   ?       ?      ? 
1 1 1    7   10   31 f  221.265   7.1582  497.970   31.677  497.970   31.677  ?   ?   221.265   7.1582  ?   ?       ?      ? 
1 1 1    7   10   32 o   24.515   8.1755   5.8725   4.7027   5.8725   4.7027  ?   ?    24.515   8.1755  ?   ?       ?      ? 
1 1 1    7   10   33 o   40.451   7.2451   17.268   5.6493   17.268   5.6493  ?   ?    40.451   7.2451  ?   ?       ?      ? 
1 1 1    7   10   34 f   89.626   4.0563   81.096   7.2709   81.096   7.2709  ?   ?    89.626   4.0563  ?   ?       ?      ? 
1 1 1    7   10   35 o   84.793   4.1353   72.742   7.0128   72.742   7.0128  ?   ?    84.793   4.1353  ?   ?       ?      ? 
1 1 1    7   10   36 f   84.620   4.0770   72.478   6.8999   72.478   6.8999  ?   ?    84.620   4.0770  ?   ?       ?      ? 
1 1 1    7   10   37 o  104.201   4.1250  110.152   8.5966  110.152   8.5966  ?   ?   104.201   4.1250  ?   ?       ?      ? 
1 1 1    7   10   38 o   37.955   5.7684   14.844   4.3788   14.844   4.3788  ?   ?    37.955   5.7684  ?   ?       ?      ? 
1 1 1    7   10   39 o  146.296   4.4829  218.647   13.117  218.647   13.117  ?   ?   146.296   4.4829  ?   ?       ?      ? 
1 1 1    7   10   40 o   44.344   5.1328   20.310   4.5522   20.310   4.5522  ?   ?    44.344   5.1328  ?   ?       ?      ? 
1 1 1    7   10   41 o   20.053   5.2983   2.5567   2.9869  -0.0755   3.8654   6.4575   4.7056   15.557   6.7385   24.550   8.1780 -8.992972 10.59656 
1 1 1    7   10   42 o   26.830   6.0050   8.3859   4.1450   0.4058   7.2453   12.268   5.0537   20.850   9.1285   32.809   7.8046 -11.95901 12.01008 
1 1 1    7   10   43 o   59.378   6.2620   0.0000   0.0000  ?   ?    37.815   7.4365  ?   ?    59.378   6.2620      ?      ? 
1 1 1    7   10   44 o   43.810   4.3171   19.742   3.6845   16.184   4.6224   25.940   6.1016   38.740   5.9658   48.879   6.2415 -10.13871 8.634125 
1 1 1    7   10   45 o   32.588   4.9753   12.036   3.1331   10.639   4.1690   13.850   4.7492   30.412   6.9955   34.763   7.0765 -4.350943 9.950562 
1 1 1    7   10   46 o   34.426   4.7778   13.822   3.1931   18.257   4.4838   9.2577   4.5483   41.133   5.4504   27.720   7.8487 13.41278 9.555617 
1 1 1    7   10   47 o   29.315   7.9217   10.574   4.7548   10.574   4.7548  ?   ?    29.315   7.9217  ?   ?       ?      ? 
1 1 1    7   10   48 o   27.305   6.1907   8.7918   3.3460   11.944   7.2476   7.9380   3.7720   29.045   10.130   25.564   7.1184 3.481197 12.38134 
1 1 1    7   10   49 o   25.882   5.4053   8.2548   3.2630   12.426   4.6339   4.1520   4.5956   31.766   7.4204   19.998   7.8617 11.76860 10.81064 
1 1 1    7   10   50 f   31.196   5.3282   12.391   3.3102   15.207   4.8839   9.9987   4.5020   34.841   7.2489   27.552   7.8110 7.289194 10.65641 
1 1 1    7   10   51 o   20.994   5.3158   5.5342   2.8700   4.3373   4.4203   6.4065   3.7735   19.586   7.7070   22.401   7.3234 -2.815062 10.63160 
1 1 1    7   10   52 o   23.324   5.5268   7.4468   3.0193   8.6907   4.5936   6.5006   4.0062   24.721   8.0801   21.928   7.5429 2.793621 11.05366 
1 1 1    7   10   53 f   17.176   4.8183   3.1845   2.2781   2.9364   2.6715   3.8459   4.3614   16.138   6.0807   18.214   7.4760 -2.075409 9.636629 
1 1 1    7   11    0 o   8.0387   3.7540  -0.3019   2.1160  -0.3019   2.1160  -0.3019   2.1160   8.0387   5.3089   8.0387   5.3089 -0.000000 0.000000 
1 1 1    7   11    1 o  264.125   3.8776  698.226   20.483  691.139   28.947  705.332   28.986  262.782   5.5079  265.468   5.4595 -2.686584 7.755173 
1 1 1    7   11    2 o  271.762   3.9281  739.212   21.350  743.150   30.177  735.265   30.210  272.487   5.5373  271.036   5.5731 1.450928 7.856297 
1 1 1    7   11    3 o  159.406   2.9989  254.240   9.5607  252.132   13.514  256.353   13.528  158.744   4.2564  160.068   4.2258 -1.323883 5.997859 
1 1 1    7   11    4 o  261.858   3.8761  686.333   20.299  676.817   28.680  695.884   28.733  260.038   5.5146  263.678   5.4485 -3.640289 7.752214 
1 1 1    7   11    5 o  530.491   6.7076  2822.47   71.150  2891.91  100.635  2753.06  100.609  537.034   9.3695  523.948   9.6011 13.08636 13.41519 
1 1 1    7   11    6 o  187.262   3.2127  350.958   12.029  359.577   17.009  342.332   17.016  189.565   4.4863  184.960   4.5998 4.604706 6.425328 
1 1 1    7   11    7 f  801.493   9.8016  6464.21  157.102  6569.55  222.176  6358.87  222.176  808.065   13.747  794.921   13.975 13.14349 19.60318 
1 1 1    7   11    8 o   85.135   2.7001   72.661   4.5842   78.910   6.4771   66.389   6.4891   88.812   3.6465   81.458   3.9831 7.353798 5.400208 
1 1 1    7   11    9 o  162.020   3.0344  262.736   9.8301  268.904   13.882  256.532   13.922  163.929   4.2341  160.111   4.3476 3.818253 6.068707 
1 1 1    7   11   10 o  186.391   2.9418  349.694   10.697  357.216   13.775  338.263   16.980  188.947   3.6451  183.835   4.6184 5.112610 5.883558 
1 1 1    7   11   11 o   93.564   2.4918   88.111   4.5285   89.816   5.7844   85.412   7.2783   94.747   3.0525   92.380   3.9393 2.367218 4.983607 
1 1 1    7   11   12 o  335.618   4.2102  1132.18   27.628  1145.16   35.623  1112.58   43.766  338.118   5.2678  333.118   6.5692 5.000519 8.420482 
1 1 1    7   11   13 o   86.126   2.4023   73.296   4.0290   70.340   5.0959   78.224   6.5800   83.845   3.0389   88.407   3.7214 -4.561691 4.804573 
1 1 1    7   11   14 o  229.274   3.2401  526.081   14.533  524.797   18.693  528.043   23.110  228.954   4.0822  229.593   5.0328 -0.6390991 6.480218 
1 1 1    7   11   15 o  180.022   3.4955  324.466   10.025  324.278   11.192  325.228   22.548  180.003   3.1087  180.041   6.2619 -0.3753662E-01 6.991087 
1 1 1    7   11   16 o  303.425   6.0327  927.513   36.599  901.053   51.707  954.080   51.811  299.058   8.6450  307.792   8.4165 -8.733643 12.06538 
1 1 1    7   11   17 o  200.182   3.3231  401.637   13.304  396.382   18.747  406.967   18.882  198.862   4.7137  201.502   4.6853 -2.640503 6.646131 
1 1 1    7   11   18 o  170.486   3.0779  291.214   10.491  280.998   14.751  301.672   14.925  167.457   4.4045  173.516   4.3007 -6.059052 6.155891 
1 1 1    7   11   19 o  123.695   3.2931  146.116   7.6917  132.926   9.2675  175.316   13.789  115.187   4.0228  132.203   5.2150 -17.01520 6.586296 
1 1 1    7   11   20 o   70.563   3.7276   51.211   4.7460   52.982   5.6635   47.035   8.6977   72.719   3.8941   68.406   6.3574 4.312202 7.455221 
1 1 1    7   11   21 o  210.475   4.2709  444.969   16.841  444.525   20.498  445.892   29.540  210.496   4.8689  210.453   7.0182 0.4316711E-01 8.541757 
1 1 1    7   11   22 o  210.242   6.9603  444.927   29.267  444.927   29.267  ?   ?   210.242   6.9603  ?   ?       ?      ? 
1 1 1    7   11   23 o  273.088   5.6656  752.189   30.940  770.422   44.035  734.413   43.481  276.369   7.9668  269.806   8.0577 6.562531 11.33122 
1 1 1    7   11   24 o  100.907   4.0508  103.017   8.1185   92.980   11.781  112.093   11.203   96.159   6.1258  105.654   5.3019 -9.494934 8.101581 
1 1 1    7   11   25 o  385.919   7.2974  1514.72   56.306  1566.14   80.010  1464.27   79.254  392.487   10.193  379.352   10.446 13.13568 14.59482 
1 1 1    7   11   26 o   85.723   4.3133   74.737   7.3104   67.043   10.820   81.198   9.9156   81.571   6.6325   89.875   5.5163 -8.303314 8.626692 
1 1 1    7   11   27 o  100.619   3.4467  103.126   6.5975  106.627   8.2331   96.844   11.029  103.110   3.9924   98.127   5.6196 4.983215 6.893408 
1 1 1    7   11   28 o   50.745   4.4190   25.782   4.4555   21.963   6.0480   30.315   6.5887   46.648   6.4826   54.841   6.0071 -8.192863 8.837920 
1 1 1    7   11   29 o   49.927   4.5065   25.553   4.4328   28.424   6.0180   22.147   6.5542   53.092   5.6675   46.762   7.0081 6.330166 9.012973 
1 1 1    7   11   30 o  100.938   3.9704  103.023   7.9990  108.459   11.184   97.330   11.446  103.705   5.3920   98.170   5.8294 5.534355 7.940758 
1 1 1    7   11   31 o   39.642   4.5316   15.393   3.4359   12.497   4.3303   20.316   5.6455   34.539   6.5071   44.745   6.3085 -10.20587 9.063147 
1 1 1    7   11   32 o   59.055   4.4969   35.180   5.3113   35.180   5.3113  ?   ?    59.055   4.4969  ?   ?       ?      ? 
1 1 1    7   11   33 o   88.682   4.3032   79.428   7.6324   79.428   7.6324  ?   ?    88.682   4.3032  ?   ?       ?      ? 
1 1 1    7   11   34 o   75.649   4.2131   57.844   6.3744   57.844   6.3744  ?   ?    75.649   4.2131  ?   ?       ?      ? 
1 1 1    7   11   35 o   49.194   4.8040   24.604   4.7266   24.604   4.7266  ?   ?    49.194   4.8040  ?   ?       ?      ? 
1 1 1    7   11   36 o  122.256   4.2576  151.568   10.410  151.568   10.410  ?   ?   122.256   4.2576  ?   ?       ?      ? 
1 1 1    7   11   37 o   47.465   5.3874   23.095   5.1142   23.095   5.1142  ?   ?    47.465   5.3874  ?   ?       ?      ? 
1 1 1    7   11   38 o   63.065   4.4464   40.518   5.6083   40.518   5.6083  ?   ?    63.065   4.4464  ?   ?       ?      ? 
1 1 1    7   11   39 o   72.043   4.2662   53.008   6.1470   53.008   6.1470  ?   ?    72.043   4.2662  ?   ?       ?      ? 
1 1 1    7   11   40 o   50.448   5.0267   26.294   5.0716   26.294   5.0716  ?   ?    50.448   5.0267  ?   ?       ?      ? 
1 1 1    7   11   41 o   34.332   6.5994   12.868   4.3697   12.868   4.3697  ?   ?    34.332   6.5994  ?   ?       ?      ? 
1 1 1    7   11   42 o   23.840   9.3667   5.0223   6.5200   5.0223   6.5200  ?   ?    23.840   9.3667  ?   ?       ?      ? 
1 1 1    7   11   43 o   29.472   5.7325   8.1741   3.5425   17.305   6.3437   4.0364   4.2703   38.362   8.4937   20.581   7.7010 17.78152 11.46509 
1 1 1    7   11   44 o   26.714   5.9120   8.4380   3.5771   10.198   4.9956   6.5865   5.1245   29.239   8.2086   24.189   8.5104 5.049847 11.82405 
1 1 1    7   11   45 o   42.128   4.7444   20.687   3.6718   23.179   4.7092   16.824   5.8640   46.681   5.0440   37.575   8.0371 9.106441 9.488794 
1 1 1    7   11   46 o   15.911   6.6711   1.1876   3.5789   1.1876   3.5789  ?   ?    15.911   6.6711  ?   ?       ?      ? 
1 1 1    7   11   47 o   39.328   6.1047   17.266   4.8017   17.266   4.8017  ?   ?    39.328   6.1047  ?   ?       ?      ? 
1 1 1    7   11   48 o   14.773   4.5685   0.0457   2.6381  -1.9389   4.0000   1.5734   3.5095   13.583   6.2723   15.963   6.6440 -2.379693 9.136950 
1 1 1    7   11   49 o   20.297   5.4808   4.4508   3.1194   3.2443   4.2677   5.8348   4.5708   18.625   7.4871   21.970   8.0063 -3.345045 10.96165 
1 1 1    7   11   50 o   17.661   5.0505   3.0224   2.7676   2.3883   4.2649   3.4837   3.6374   17.290   7.2673   18.032   7.0154 -0.7423782 10.10096 
1 1 1    7   11   51 o   10.933   3.6131  -1.7903   1.8427  -2.3149   2.2847  -0.8142   3.1167   9.3712   4.4627   12.496   5.6835 -3.124411 7.226206 
1 1 1    7   11   52 o   17.468   5.0079   2.9474   2.5999   2.2067   3.1942   4.4012   4.4753   15.721   6.4160   19.215   7.6909 -3.494407 10.01571 
1 1 1    7   12    0 o  218.622   3.4738  478.862   21.456  478.862   21.456  478.862   21.456  218.622   4.9127  218.622   4.9127 -0.000000 0.000000 
1 1 1    7   12    1 f  773.735   9.4385  6020.10  146.058  6025.60  206.557  6014.60  206.559  774.090   13.342  773.380   13.354 0.7109375 18.87707 
1 1 1    7   12    2 o  375.635   4.9953  1413.37   37.523  1384.98   53.052  1441.78   53.079  371.856   7.1334  379.415   6.9949 -7.559174 9.990689 
1 1 1    7   12    3 o   91.451   2.6585   83.818   4.8508   90.361   6.8504   77.239   6.8697   95.039   3.6040   87.864   3.9093 7.174576 5.317064 
1 1 1    7   12    4 o  320.814   4.3407  1030.48   27.850  1039.21   39.370  1021.74   39.403  322.176   6.1100  319.452   6.1673 2.724091 8.681466 
1 1 1    7   12    5 o  186.233   3.2043  347.175   11.928  361.200   16.885  333.202   16.854  189.992   4.4435  182.475   4.6180 7.516724 6.408655 
1 1 1    7   12    6 o  146.680   2.9773  215.357   8.7281  225.184   12.363  205.593   12.324  150.018   4.1205  143.341   4.2988 6.677750 5.954693 
1 1 1    7   12    7 o  117.622   2.7843  138.606   6.5274  153.108   9.2925  124.481   9.1711  123.706   3.7559  111.537   4.1112 12.16824 5.568555 
1 1 1    7   12    8 o  102.346   2.8068  104.818   5.7452  105.414   8.1050  104.216   8.1449  102.639   3.9483  102.054   3.9905 0.5853500 5.613654 
1 1 1    7   12    9 f  430.644   5.1234  1860.10   43.217  1863.69   55.777  1854.70   68.361  431.275   6.4666  430.014   7.9487 1.260681 10.24689 
1 1 1    7   12   10 o  197.059   3.0653  390.261   11.805  396.106   15.220  381.437   18.701  198.941   3.8253  195.177   4.7908 3.764664 6.130610 
1 1 1    7   12   11 o  104.002   2.5051  108.487   5.0757  109.326   6.4953  107.172   8.1343  104.528   3.1070  103.475   3.9306 1.053032 5.010254 
1 1 1    7   12   12 o  162.476   2.7717  264.809   8.8018  266.980   11.330  261.505   13.977  163.334   3.4685  161.617   4.3242 1.717010 5.543407 
1 1 1    7   12   13 o  284.916   3.7143  812.769   20.722  810.623   26.699  816.021   32.865  284.498   4.6922  285.334   5.7590 -0.8360596 7.428561 
1 1 1    7   12   14 o  257.238   3.4771  662.291   17.510  659.281   22.539  666.872   27.811  256.555   4.3926  257.921   5.3914 -1.366150 6.954259 
1 1 1    7   12   15 o   63.927   2.5387   41.614   3.0933   43.372   3.8770   38.535   5.1310   65.829   2.9448   62.024   4.1363 3.805355 5.077443 
1 1 1    7   12   16 o   77.749   3.1021   59.769   4.4929   58.419   5.4119   62.764   8.0594   76.382   3.5426   79.116   5.0934 -2.734383 6.204259 
1 1 1    7   12   17 o   23.720   4.3292   5.7657   2.1215   7.9047   3.0856   3.8480   2.9216   27.546   5.7848   19.894   6.4424 7.651937 8.658398 
1 1 1    7   12   18 o  455.369   6.9962  2069.96   60.299  2016.70   73.723  2177.58  104.804  447.386   8.2393  463.352   11.309 -15.96542 13.99244 
1 1 1    7   12   19 o   52.545   4.2339   27.670   4.4494   27.670   4.4494  ?   ?    52.545   4.2339  ?   ?       ?      ? 
1 1 1    7   12   20 o  110.042   3.9686  121.349   8.7342  121.349   8.7342  ?   ?   110.042   3.9686  ?   ?       ?      ? 
1 1 1    7   12   21 o  184.320   4.6610  341.697   17.179  332.207   24.133  351.447   24.460  181.718   6.6401  186.922   6.5427 -5.204514 9.321946 
1 1 1    7   12   22 o  160.729   3.7875  262.367   11.479  268.760   14.152  250.075   19.625  163.732   4.3218  157.725   6.2212 6.007202 7.575030 
1 1 1    7   12   23 f  269.187   5.6217  730.907   30.260  749.838   43.213  712.692   42.387  272.614   7.9257  265.761   7.9747 6.852936 11.24336 
1 1 1    7   12   24 o   73.690   4.2701   53.669   6.2379   63.904   9.5479   46.048   8.2394   79.716   5.9886   67.663   6.0886 12.05376 8.540174 
1 1 1    7   12   25 o  259.490   7.7731   0.0000   0.0000  ?   ?   680.120   40.341  ?   ?   259.490   7.7731      ?      ? 
1 1 1    7   12   26 o   91.589   3.9087   84.696   7.1121   73.395   10.048   96.044   10.068   85.408   5.8822   97.771   5.1490 -12.36342 7.817419 
1 1 1    7   12   27 o   56.827   4.0832   32.505   4.6405   32.246   6.5736   32.764   6.5519   56.599   5.8072   57.056   5.7416 -0.4571495 8.166381 
1 1 1    7   12   28 o  149.503   4.2157  225.606   12.587  210.901   17.730  240.549   17.873  144.551   6.1329  154.456   5.7858 -9.904922 8.431399 
1 1 1    7   12   29 o   63.897   3.6715   40.936   4.4802   40.490   5.5505   41.770   7.5894   63.467   4.3727   64.326   5.8992 -0.8587990 7.343098 
1 1 1    7   12   30 o   42.580   3.9500   17.891   3.3166   15.898   4.2752   20.904   5.2560   39.686   5.3864   45.475   5.7791 -5.789158 7.900055 
1 1 1    7   12   31 o  202.134   4.1248  414.445   15.785  415.226   19.436  412.931   27.055  202.852   4.7907  201.417   6.7161 1.434479 8.249656 
1 1 1    7   12   32 o  157.665   3.7927  253.389   11.341  256.471   14.028  247.574   19.268  159.408   4.4000  155.922   6.1787 3.485672 7.585314 
1 1 1    7   12   33 o   74.142   4.1108   55.500   6.0956   55.500   6.0956  ?   ?    74.142   4.1108  ?   ?       ?      ? 
1 1 1    7   12   34 o   11.546   5.3346  -2.3013   2.8985  -2.3013   2.8985  ?   ?    11.546   5.3346  ?   ?       ?      ? 
1 1 1    7   12   35 o   22.302   6.9625   5.1425   3.4407   5.1425   3.4407  ?   ?    22.302   6.9625  ?   ?       ?      ? 
1 1 1    7   12   36 o   67.539   4.4311   46.361   5.9855   46.361   5.9855  ?   ?    67.539   4.4311  ?   ?       ?      ? 
1 1 1    7   12   37 o   66.842   4.5166   45.491   6.0380   45.491   6.0380  ?   ?    66.842   4.5166  ?   ?       ?      ? 
1 1 1    7   12   38 o   19.548   7.4624   2.9950   4.0671   2.9950   4.0671  ?   ?    19.548   7.4624  ?   ?       ?      ? 
1 1 1    7   12   39 o   73.462   4.5218   55.317   6.6436   55.317   6.6436  ?   ?    73.462   4.5218  ?   ?       ?      ? 
1 1 1    7   12   40 o   14.785   6.2637   0.4096   3.2099   0.4096   3.2099  ?   ?    14.785   6.2637  ?   ?       ?      ? 
1 1 1    7   12   41 o   14.588   6.2351   0.2366   3.2298   0.2366   3.2298  ?   ?    14.588   6.2351  ?   ?       ?      ? 
1 1 1    7   12   42 o   14.164   6.9485 -11.6313   6.7059 -11.6313   6.7059  ?   ?    14.164   6.9485  ?   ?       ?      ? 
1 1 1    7   12   43 f   20.469   8.9508   0.8902   6.9483   0.8902   6.9483  ?   ?    20.469   8.9508  ?   ?       ?      ? 
1 1 1    7   12   44 o   48.773   6.0951   25.807   5.9455   25.807   5.9455  ?   ?    48.773   6.0951  ?   ?       ?      ? 
1 1 1    7   12   45 o   40.601   5.4602   17.790   4.4338   17.790   4.4338  ?   ?    40.601   5.4602  ?   ?       ?      ? 
1 1 1    7   12   46 o   50.712   4.8457   27.409   4.9147   27.409   4.9147  ?   ?    50.712   4.8457  ?   ?       ?      ? 
1 1 1    7   12   47 o   18.413   7.3869   0.0000   0.0000  ?   ?    2.9384   4.1419  ?   ?    18.413   7.3869      ?      ? 
1 1 1    7   12   48 o   21.801   5.5318   5.6849   3.1153   6.6931   3.9548   4.0363   5.0572   23.365   7.4884   20.237   8.1441 3.127934 11.06356 
1 1 1    7   12   49 o   32.232   5.2387   13.175   3.3177   14.889   4.4983   11.131   4.9129   35.318   6.6130   29.145   8.1267 6.172413 10.47741 
1 1 1    7   12   50 o   14.156   4.3046   0.8086   2.1898   1.4437   2.7582  -0.2742   3.6017   14.406   5.9345   13.906   6.2369 0.5005159 8.609171 
1 1 1    7   12   51 o   28.055   5.4555   10.050   2.9937   8.5459   3.6201   13.302   5.3245   25.661   6.9021   30.449   8.4505 -4.787914 10.91097 
1 1 1    7   12   52 o   12.519   3.7924  -0.7284   2.0184   2.4761   2.5990  -5.5980   3.2038   15.486   5.9498   9.5516   4.7042 5.933975 7.584799 
1 1 1    7   13    0 f   26.213   4.9841   8.1998   3.1869   8.1998   3.1869   8.1998   3.1869   26.213   7.0486   26.213   7.0486 -0.000000 0.000000 
1 1 1    7   13    1 o  116.012   2.7738  134.656   6.4358  135.372   9.1088  133.942   9.0945  116.320   3.9154  115.704   3.9301 0.6159973 5.547611 
1 1 1    7   13    2 o  359.431   4.8290  1293.92   34.713  1299.85   49.103  1288.00   49.081  360.255   6.8151  358.606   6.8433 1.648376 9.657929 
1 1 1    7   13    3 o  501.965   6.3203  2526.54   63.451  2535.09   89.728  2517.99   89.739  502.816   8.9225  501.113   8.9540 1.703156 12.64062 
1 1 1    7   13    4 o  468.459   5.9664  2200.04   55.901  2199.78   79.042  2200.30   79.069  468.432   8.4368  468.487   8.4388 -0.5465698E-01 11.93288 
1 1 1    7   13    5 f  432.633   5.6302  1876.44   48.704  1828.66   68.863  1924.26   68.894  427.108   8.0615  438.157   7.8618 -11.04819 11.26035 
1 1 1    7   13    6 o  141.125   2.8161  199.524   7.9285  217.062   11.261  182.283   11.165  147.286   3.8229  134.965   4.1362 12.32106 5.632284 
1 1 1    7   13    7 o  471.800   5.9917  2233.90   56.522  2293.47   79.942  2174.35   79.927  478.112   8.3602  465.488   8.5853 12.62402 11.98335 
1 1 1    7   13    8 f  298.049   3.8539  888.793   22.515  884.860   29.053  894.708   35.625  297.271   4.8865  298.826   5.9608 -1.554474 7.707747 
1 1 1    7   13    9 o   98.170   2.4859   96.540   4.7784   96.917   6.1652   95.974   7.5621   98.417   3.1321   97.923   3.8613 0.4947357 4.971889 
1 1 1    7   13   10 o   87.362   2.4905   76.138   4.2806   75.067   5.5547   77.703   6.7167   86.614   3.2066   88.110   3.8116 -1.496086 4.980996 
1 1 1    7   13   11 o   95.216   2.5075   90.848   4.6530   91.248   5.9529   90.221   7.4600   95.494   3.1169   94.938   3.9289 0.5559082 5.015088 
1 1 1    7   13   12 o  183.240   2.9060  337.846   10.390  344.036   13.369  328.407   16.510  185.395   3.6056  181.084   4.5585 4.310760 5.812089 
1 1 1    7   13   13 o  100.290   2.4878   99.924   4.8675   97.336   6.1946  104.101   7.8694   98.617   3.1408  101.963   3.8589 -3.346878 4.975532 
1 1 1    7   13   14 f  162.780   2.8241  265.764   8.9644  267.073   11.483  263.722   14.344  163.323   3.5155  162.237   4.4207 1.085892 5.648108 
1 1 1    7   13   15 o   93.609   2.4389   86.336   4.4511   81.838   5.6295   93.838   7.2701   90.418   3.1130   96.799   3.7553 -6.380455 4.877791 
1 1 1    7   13   16 o  437.206   6.5950  1928.81   49.904  1928.51   57.634  1929.69   99.758  438.144   6.5771  436.268   11.433 1.875885 13.18995 
1 1 1    7   13   17 o  207.515   4.3161  429.956   16.718  425.653   20.236  439.209   29.674  206.039   4.9107  208.991   7.0993 -2.952332 8.632182 
1 1 1    7   13   18 o  150.377   3.7908  227.078   10.605  227.352   12.833  226.489   18.831  150.616   4.2602  150.137   6.2714 0.4787750 7.581517 
1 1 1    7   13   19 o  304.578   6.0299  932.174   36.732  932.174   36.732  ?   ?   304.578   6.0299  ?   ?       ?      ? 
1 1 1    7   13   20 o  210.678   4.3296  448.838   17.080  453.968   20.847  438.362   29.791  212.715   4.9002  208.642   7.1392 4.072876 8.659101 
1 1 1    7   13   21 o  174.421   3.9950  307.155   12.992  301.031   22.870  310.072   15.786  172.992   6.6102  175.849   4.4884 -2.857117 7.990022 
1 1 1    7   13   22 o  122.574   3.9589  150.016   9.6327  177.964   14.178  126.056   13.128  133.141   5.3244  112.007   5.8602 21.13374 7.917842 
1 1 1    7   13   23 o  149.124   5.9243   0.0000   0.0000  ?   ?   223.570   17.669  ?   ?   149.124   5.9243      ?      ? 
1 1 1    7   13   24 o  188.217   6.5002   0.0000   0.0000  ?   ?   356.689   24.469  ?   ?   188.217   6.5002      ?      ? 
1 1 1    7   13   25 f   81.004   3.8891   65.982   6.2988   64.597   8.9443   67.344   8.8720   80.155   5.5794   81.854   5.4194 -1.699142 7.778133 
1 1 1    7   13   26 o  119.963   3.9934  144.753   9.5811  146.037   13.587  143.484   13.513  120.493   5.6382  119.433   5.6570 1.060265 7.986866 
1 1 1    7   13   27 o  151.863   3.7026  229.799   10.744  224.596   13.283  239.645   18.273  149.532   4.4416  154.193   5.9253 -4.661697 7.405201 
1 1 1    7   13   28 o  206.164   4.1830  430.371   16.303  433.409   20.065  424.472   27.966  207.549   4.8337  204.779   6.8282 2.770996 8.365993 
1 1 1    7   13   29 o  114.433   3.4206  129.860   7.5372  124.802   9.3769  139.094   12.670  111.427   4.2076  117.440   5.3942 -6.012993 6.841157 
1 1 1    7   13   30 o  160.773   3.8159  265.324   11.549  273.987   14.254  248.774   19.702  164.959   4.3206  156.588   6.2911 8.371231 7.631863 
1 1 1    7   13   31 o   67.494   3.4976   44.654   4.5626   41.044   5.6656   51.316   7.6960   63.797   4.4404   71.192   5.4051 -7.394634 6.995148 
1 1 1    7   13   32 o  134.021   3.5180  179.529   9.0322  173.712   11.180  190.458   15.325  131.169   4.2618  136.873   5.5983 -5.703476 7.035910 
1 1 1    7   13   33 o   85.399   3.4474   75.272   5.6123   78.659   7.0475   69.400   9.2789   88.270   3.9920   82.529   5.6216 5.740768 6.894838 
1 1 1    7   13   34 o   86.301   4.2952   75.460   7.4136   75.460   7.4136  ?   ?    86.301   4.2952  ?   ?       ?      ? 
1 1 1    7   13   35 o  109.520   4.2189  121.556   9.2410  121.556   9.2410  ?   ?   109.520   4.2189  ?   ?       ?      ? 
1 1 1    7   13   36 o   50.337   4.9683   25.875   5.0018   25.875   5.0018  ?   ?    50.337   4.9683  ?   ?       ?      ? 
1 1 1    7   13   37 o   50.100   4.7132   25.618   4.7227   25.618   4.7227  ?   ?    50.100   4.7132  ?   ?       ?      ? 
1 1 1    7   13   38 o   24.501   6.7327   6.5100   3.3994   6.5100   3.3994  ?   ?    24.501   6.7327  ?   ?       ?      ? 
1 1 1    7   13   39 o  109.972   4.2208  123.652   9.2834  123.652   9.2834  ?   ?   109.972   4.2208  ?   ?       ?      ? 
1 1 1    7   13   40 o   57.430   4.5386   33.945   5.2130   33.945   5.2130  ?   ?    57.430   4.5386  ?   ?       ?      ? 
1 1 1    7   13   41 o   12.111   5.6050  -2.3403   3.2170  -2.3403   3.2170  ?   ?    12.111   5.6050  ?   ?       ?      ? 
1 1 1    7   13   42 o   33.486   9.9996   13.729   7.2037   13.729   7.2037  ?   ?    33.486   9.9996  ?   ?       ?      ? 
1 1 1    7   13   43 o   28.237   10.033   9.6035   7.1381   9.6035   7.1381  ?   ?    28.237   10.033  ?   ?       ?      ? 
1 1 1    7   13   44 o   14.384   6.2614   0.0000   3.3685   0.0000   3.3685  ?   ?    14.384   6.2614  ?   ?       ?      ? 
1 1 1    7   13   45 o   68.018   5.8547   50.491   7.9646   50.491   7.9646  ?   ?    68.018   5.8547  ?   ?       ?      ? 
1 1 1    7   13   46 o   59.431   4.3101   38.936   5.0701   46.882   7.4617   32.120   6.9103   65.394   5.7052   53.468   6.4621 11.92559 8.620230 
1 1 1    7   13   47 o   37.093   6.9200   19.307   5.1803   17.161   8.6620   20.503   6.4636   33.721   11.096   40.465   8.2724 -6.744530 13.84002 
1 1 1    7   13   48 o   17.381   4.8595   2.7131   2.5159   3.4063   3.2436   1.6662   3.9861   18.080   6.7223   16.681   7.0193 1.398121 9.718998 
1 1 1    7   13   49 o   17.758   4.8404   3.2391   2.5000   4.3099   3.2445   1.6744   3.9221   19.193   6.7698   16.323   6.9201 2.869480 9.680805 
1 1 1    7   13   50 o   15.066   4.5224   1.2697   2.3646   2.4037   2.7478  -1.9669   4.6422   15.800   6.1076   14.332   6.6712 1.467341 9.044727 
1 1 1    7   13   51 o   24.635   5.1579   8.0655   2.6685   7.8050   3.3737   8.5009   4.3615   24.633   6.6800   24.636   7.8608 -0.2758026E-02 10.31577 
1 1 1    7   13   52 f   14.970   4.6143   1.2490   2.4952   1.8426   2.9383  -0.2861   4.7250   14.858   6.1236   15.082   6.9041 -0.2242908 9.228524 
1 1 1    7   14    0 o  459.802   5.8177  2119.10   75.607  2119.10   75.607  2119.10   75.607  459.802   8.2275  459.802   8.2275 -0.000000 0.000000 
1 1 1    7   14    1 o  104.820   2.8103  110.074   5.8846  114.099   8.2304  105.866   8.4168  106.785   3.8537  102.856   4.0916 3.928955 5.620685 
1 1 1    7   14    2 o  432.956   5.6309  1879.51   48.758  1886.24   68.962  1872.78   68.948  433.733   7.9498  432.179   7.9768 1.554626 11.26180 
1 1 1    7   14    3 o  171.710   3.1088  295.142   10.674  300.267   15.059  289.967   15.133  173.210   4.3470  170.210   4.4453 3.000015 6.217537 
1 1 1    7   14    4 o  653.160   8.0713  4295.13  105.342  4083.61  148.938  4506.86  149.014  636.961   11.691  669.360   11.131 -32.39856 16.14268 
1 1 1    7   14    5 o  190.954   3.2613  365.166   12.444  346.168   17.543  384.411   17.656  185.948   4.7171  195.960   4.5050 -10.01234 6.522696 
1 1 1    7   14    6 o  282.278   4.0383  798.640   22.783  832.156   32.223  765.133   32.218  288.214   5.5900  276.342   5.8295 11.87158 8.076576 
1 1 1    7   14    7 o  130.473   2.9127  170.910   7.5705  187.776   10.680  153.878   10.733  136.969   3.8987  123.977   4.3285 12.99125 5.825430 
1 1 1    7   14    8 o  125.867   2.6142  159.940   6.4295  165.510   8.3343  151.753   10.105  128.609   3.2402  123.124   4.1034 5.484711 5.228469 
1 1 1    7   14    9 o  164.249   2.7775  268.850   8.9557  263.994   11.556  276.153   14.171  162.415   3.5575  166.084   4.2664 -3.669586 5.554947 
1 1 1    7   14   10 o  326.572   4.1452  1073.10   26.464  1089.15   34.145  1048.95   41.880  329.725   5.1778  323.419   6.4746 6.305939 8.290401 
1 1 1    7   14   11 o  273.409   3.6269  743.544   19.478  721.020   25.098  777.653   30.885  268.289   4.6774  278.530   5.5443 -10.24100 7.253783 
1 1 1    7   14   12 o  178.714   2.9214  321.266   10.192  326.404   13.117  313.440   16.188  180.556   3.6325  176.871   4.5763 3.685242 5.842775 
1 1 1    7   14   13 o  208.463   3.0879  432.074   12.638  418.687   16.265  452.467   20.075  204.454   3.9777  212.471   4.7241 -8.017548 6.175729 
1 1 1    7   14   14 o  196.816   3.0356  388.437   11.675  389.636   15.003  386.597   18.588  197.242   3.8033  196.390   4.7323 0.8525238 6.071226 
1 1 1    7   14   15 f   99.953   3.2908  100.505   5.4935  100.811   6.2455   99.461   11.547  100.353   3.1118   99.552   5.7995 0.8004456 6.581628 
1 1 1    7   14   16 o  297.860   5.1922  891.688   29.076  890.114   35.504  894.891   50.667  297.762   5.9618  297.957   8.5024 -0.1945801 10.38434 
1 1 1    7   14   17 o  143.138   4.0460  205.291   11.583  205.291   11.583  ?   ?   143.138   4.0460  ?   ?       ?      ? 
1 1 1    7   14   18 o  160.661   3.9725  261.920   11.742  266.304   14.138  252.176   21.080  162.985   4.3373  158.336   6.6566 4.648788 7.944919 
1 1 1    7   14   19 o  170.390   3.4361  290.800   11.709  290.800   11.709  ?   ?   170.390   3.4361  ?   ?       ?      ? 
1 1 1    7   14   20 o  227.802   7.3686   0.0000   0.0000  ?   ?   522.752   33.572  ?   ?   227.802   7.3686      ?      ? 
1 1 1    7   14   21 o  101.486   4.0929   0.0000   0.0000  ?   ?   103.231   8.3075  ?   ?   101.486   4.0929      ?      ? 
1 1 1    7   14   22 o   57.304   5.6004   0.0000   0.0000  ?   ?    32.991   6.4185  ?   ?    57.304   5.6004      ?      ? 
1 1 1    7   14   23 o   64.320   5.5421   0.0000   0.0000  ?   ?    41.574   7.1294  ?   ?    64.320   5.5421      ?      ? 
1 1 1    7   14   24 o  129.743   3.5512  171.141   8.7688  176.162   10.934  162.087   14.680  132.534   4.1248  126.952   5.7818 5.581787 7.102368 
1 1 1    7   14   25 o  144.154   3.7019  213.014   10.058  222.201   12.463  195.854   17.033  148.829   4.1871  139.479   6.1060 9.349609 7.403766 
1 1 1    7   14   26 o  241.028   4.5475  587.628   20.717  591.294   25.487  580.487   35.567  242.477   5.2555  239.578   7.4228 2.898880 9.094978 
1 1 1    7   14   27 o  147.433   3.6818  221.051   10.300  226.060   12.779  211.765   17.402  150.007   4.2596  144.859   6.0064 5.148697 7.363538 
1 1 1    7   14   28 o  163.106   3.7328  265.024   11.645  257.909   14.401  278.466   19.795  160.150   4.4961  166.061   5.9600 -5.911896 7.465698 
1 1 1    7   14   29 o   72.618   3.5836   53.172   5.0275   53.134   6.3388   53.237   8.2545   72.662   4.3618   72.573   5.6871 0.8959961E-01 7.167156 
1 1 1    7   14   30 o  120.723   3.5340  148.518   8.1390  151.793   10.159  142.648   13.601  122.786   4.1367  118.661   5.7310 4.125153 7.068012 
1 1 1    7   14   31 o   95.069   3.4936   91.405   6.3734   91.295   7.9634   91.600   10.630   95.147   4.1848   94.992   5.5954 0.1549454 6.987201 
1 1 1    7   14   32 o  123.956   3.5636  155.804   8.4494  155.633   10.517  156.117   14.190  124.119   4.2368  123.793   5.7313 0.3264771 7.127251 
1 1 1    7   14   33 o   46.513   3.8653   21.948   3.5667   21.242   4.7205   22.887   5.4448   45.694   5.1654   47.333   5.7517 -1.638802 7.730677 
1 1 1    7   14   34 o   36.380   4.6898   13.877   3.2108   13.840   4.0323   13.940   5.3074   36.804   5.4781   35.956   7.6135 0.8480949 9.379514 
1 1 1    7   14   35 o   46.761   4.8150   22.283   4.5031   22.283   4.5031  ?   ?    46.761   4.8150  ?   ?       ?      ? 
1 1 1    7   14   36 o   21.281   6.8740   4.6300   3.3277   4.6300   3.3277  ?   ?    21.281   6.8740  ?   ?       ?      ? 
1 1 1    7   14   37 o   92.051   4.1317   86.151   7.6066   86.151   7.6066  ?   ?    92.051   4.1317  ?   ?       ?      ? 
1 1 1    7   14   38 o   93.345   4.1275   88.927   7.7057   88.927   7.7057  ?   ?    93.345   4.1275  ?   ?       ?      ? 
1 1 1    7   14   39 o   17.510   6.8900   2.1411   3.5327   2.1411   3.5327  ?   ?    17.510   6.8900  ?   ?       ?      ? 
1 1 1    7   14   40 o   64.726   4.6282   43.213   5.9913   43.213   5.9913  ?   ?    64.726   4.6282  ?   ?       ?      ? 
1 1 1    7   14   41 o   76.899   4.3410   61.022   6.6763   61.022   6.6763  ?   ?    76.899   4.3410  ?   ?       ?      ? 
1 1 1    7   14   42 o   27.231   10.360   8.1849   7.8170   8.1849   7.8170  ?   ?    27.231   10.360  ?   ?       ?      ? 
1 1 1    7   14   44 o   28.735   7.6508   9.8167   4.4763   9.8167   4.4763  ?   ?    28.735   7.6508  ?   ?       ?      ? 
1 1 1    7   14   45 o   11.820   5.4157  -1.5955   2.9144  -1.5955   2.9144  ?   ?    11.820   5.4157  ?   ?       ?      ? 
1 1 1    7   14   46 f   18.901   8.6371  -1.0315   7.3580  -1.0315   7.3580  ?   ?    18.901   8.6371  ?   ?       ?      ? 
1 1 1    7   14   47 o   20.087   7.4806   4.4475   4.0200   4.4475   4.0200  ?   ?    20.087   7.4806  ?   ?       ?      ? 
1 1 1    7   14   48 o   38.427   5.1959   18.531   3.6854   20.209   4.6178   15.588   6.1161   42.692   5.4084   34.162   8.8736 8.529755 10.39187 
1 1 1    7   14   49 o   23.571   5.5381   7.1903   3.2139   10.151   4.5845   4.3296   4.5066   27.554   7.9051   19.588   7.7584 7.966131 11.07627 
1 1 1    7   14   50 o   26.999   5.2834   9.8489   3.0850   12.214   4.1551   6.9436   4.6051   31.268   6.8327   22.730   8.0605 8.537432 10.56684 
1 1 1    7   14   51 o   20.672   5.3992   5.4578   3.2059   2.0123   4.8456   8.1401   4.2754   17.117   7.4799   24.227   7.7882 -7.110592 10.79832 
1 1 1    7   14   52 o   19.698   5.4727   5.2142   3.2805   3.0510   5.1090   6.7319   4.2793   17.750   7.7186   21.645   7.7606 -3.895170 10.94548 
1 1 1    7   15    0 o  154.452   3.0023  239.216   13.094  239.216   13.094  239.216   13.094  154.452   4.2459  154.452   4.2459 -0.000000 0.000000 
1 1 1    7   15    1 o  338.403   4.6298  1147.99   31.335  1152.12   44.335  1143.87   44.292  339.012   6.5389  337.794   6.5561 1.218536 9.259581 
1 1 1    7   15    2 o  362.177   4.8939  1315.48   35.445  1338.51   50.136  1292.47   50.118  365.354   6.8613  358.999   6.9802 6.355621 9.787795 
1 1 1    7   15    3 o  295.081   4.2070  872.693   24.822  849.820   35.085  895.617   35.123  291.201   6.0242  298.961   5.8741 -7.759491 8.414026 
1 1 1    7   15    4 f  129.761   2.8674  168.606   7.4390  164.327   10.558  172.824   10.483  128.124   4.1203  131.399   3.9890 -3.275116 5.734837 
1 1 1    7   15    5 o  273.883   3.6440  749.083   19.589  739.803   25.298  762.977   30.955  271.812   4.6537  275.954   5.6088 -4.141357 7.287987 
1 1 1    7   15    6 o  110.822   2.5401  122.875   5.5389  122.703   7.2112  123.122   8.6502  110.735   3.2560  110.909   3.8997 -0.1731186 5.080300 
1 1 1    7   15    7 o  114.439   2.8376  131.038   6.4932  127.411   9.0791  134.835   9.2899  112.819   4.0238  116.060   4.0022 -3.240822 5.675246 
1 1 1    7   15    8 o   69.276   2.8457   48.056   3.9415   48.644   5.5273   47.447   5.6223   69.708   3.9646   68.843   4.0834 0.8648834 5.691399 
1 1 1    7   15    9 o  281.622   4.0962  795.159   23.070  806.866   32.645  783.481   32.606  283.698   5.7535  279.547   5.8320 4.151031 8.192358 
1 1 1    7   15   10 o   33.101   3.8791   11.969   2.3011   13.637   2.8694   8.9625   3.8519   36.904   3.8877   29.299   6.7138 7.604315 7.758211 
1 1 1    7   15   11 o  170.749   2.8562  291.348   9.5585  288.689   12.318  295.371   15.154  169.799   3.6273  171.699   4.4128 -1.900650 5.712309 
1 1 1    7   15   12 o  187.102   2.9890  351.586   10.936  354.920   14.098  346.548   17.331  188.256   3.7443  185.949   4.6601 2.307678 5.978001 
1 1 1    7   15   13 o  182.659   3.9434  344.799   12.148  354.029   13.957  315.951   24.675  188.020   3.7116  177.298   6.9587 10.72191 7.886722 
1 1 1    7   15   14 o   90.849   3.4029   83.218   5.1026   83.591   5.7762   81.892   10.888   91.380   3.1605   90.319   6.0274 1.060402 6.805764 
1 1 1    7   15   15 o  270.399   4.6580  741.743   21.547  748.453   24.796  721.057   43.536  273.264   4.5371  267.534   8.1366 5.729218 9.316059 
1 1 1    7   15   16 o  254.558   4.7874  655.523   22.714  662.573   27.602  640.736   39.976  256.953   5.3710  252.163   7.9266 4.790192 9.574885 
1 1 1    7   15   17 o   48.862   3.7521   23.919   3.6667   23.919   3.6667  ?   ?    48.862   3.7521  ?   ?       ?      ? 
1 1 1    7   15   18 o  135.162   2.9206  183.277   7.8784  185.784   10.838  180.467   11.473  136.155   3.9799  134.169   4.2755 1.985077 5.841213 
1 1 1    7   15   19 o  239.235   7.2156  576.373   34.524  576.373   34.524  ?   ?   239.235   7.2156  ?   ?       ?      ? 
1 1 1    7   15   20 o  116.608   3.2388  139.484   7.2914  123.072   11.560  150.328   9.3963  110.732   5.2197  122.485   3.8357 -11.75323 6.477521 
1 1 1    7   15   21 o   76.543   4.3425   59.701   6.4672   55.239   10.202   62.699   8.3619   74.066   6.8873   79.021   5.2909 -4.954895 8.684974 
1 1 1    7   15   22 o  140.476   4.2727  198.333   11.968  200.285   17.665  196.677   16.270  141.085   6.2605  139.867   5.8163 1.217789 8.545330 
1 1 1    7   15   23 f  315.200   5.2989  987.478   31.773  954.613   38.992  1052.42   54.812  307.935   6.3312  322.464   8.4989 -14.52875 10.59786 
1 1 1    7   15   24 o  188.731   3.9771  358.109   14.268  357.889   17.625  358.526   24.302  188.812   4.6673  188.650   6.4409 0.1623688 7.954192 
1 1 1    7   15   25 o  193.875   4.1094  382.772   15.052  392.432   18.602  364.454   25.617  197.676   4.7053  190.074   6.7387 7.602295 8.218867 
1 1 1    7   15   26 o  114.629   3.5115  131.449   7.7556  129.481   9.7073  134.922   12.896  113.538   4.2749  115.720   5.5721 -2.182320 7.023021 
1 1 1    7   15   27 o   33.536   4.8756   11.827   3.1382   12.061   4.1809   11.525   4.7496   34.005   6.3827   33.068   7.3720 0.9374504 9.751143 
1 1 1    7   15   28 o  146.891   3.6656  216.038   10.275  212.592   12.703  222.560   17.474  145.382   4.3687  148.400   5.8874 -3.018494 7.331272 
1 1 1    7   15   29 o  142.377   3.7118  207.774   10.010  214.527   12.432  195.329   16.878  145.965   4.2587  138.789   6.0806 7.176559 7.423617 
1 1 1    7   15   30 o   76.808   3.4614   59.741   5.1872   60.192   6.6583   59.043   8.2739   77.268   4.3085   76.348   5.4186 0.9207764 6.922733 
1 1 1    7   15   31 o   55.551   3.7653   30.855   4.1058   28.996   5.2567   33.764   6.5750   53.500   4.9128   57.602   5.7073 -4.101768 7.530516 
1 1 1    7   15   32 o   44.488   3.9635   20.158   3.5047   20.083   4.6996   20.252   5.2603   44.441   5.2875   44.535   5.9058 -0.9458160E-01 7.926941 
1 1 1    7   15   33 o  106.719   3.5367  116.299   7.2250  117.247   9.0248  114.608   12.057  107.605   4.1935  105.832   5.6963 1.772583 7.073438 
1 1 1    7   15   34 o   47.273   4.0343   22.820   3.7444   22.492   4.8404   23.308   5.9087   46.957   5.1542   47.590   6.2079 -0.6335831 8.068690 
1 1 1    7   15   35 o   39.161   4.4699   16.495   3.3214   19.468   4.5231   13.017   4.8932   43.622   5.1844   34.700   7.2830 8.921822 8.939794 
1 1 1    7   15   36 o   43.191   5.4183   19.161   4.6804   19.161   4.6804  ?   ?    43.191   5.4183  ?   ?       ?      ? 
1 1 1    7   15   37 f   62.368   4.5987   39.794   5.7363   39.794   5.7363  ?   ?    62.368   4.5987  ?   ?       ?      ? 
1 1 1    7   15   38 o   18.943   7.1600   2.9744   3.7135   2.9744   3.7135  ?   ?    18.943   7.1600  ?   ?       ?      ? 
1 1 1    7   15   39 o   38.049   6.1209   15.246   4.6579   15.246   4.6579  ?   ?    38.049   6.1209  ?   ?       ?      ? 
1 1 1    7   15   40 o   56.442   4.8271   33.077   5.4490   33.077   5.4490  ?   ?    56.442   4.8271  ?   ?       ?      ? 
1 1 1    7   15   43 o   42.168   10.611   23.069   8.9480   23.069   8.9480  ?   ?    42.168   10.611  ?   ?       ?      ? 
1 1 1    7   15   44 o   34.309   6.7882   13.530   4.4922   13.530   4.4922  ?   ?    34.309   6.7882  ?   ?       ?      ? 
1 1 1    7   15   45 o   27.595   8.0491   9.3321   4.7147   9.3321   4.7147  ?   ?    27.595   8.0491  ?   ?       ?      ? 
1 1 1    7   15   46 o   34.376   10.478   16.890   7.8559   16.890   7.8559  ?   ?    34.376   10.478  ?   ?       ?      ? 
1 1 1    7   15   47 o   27.963   7.6793   9.7836   4.4242   9.7836   4.4242  ?   ?    27.963   7.6793  ?   ?       ?      ? 
1 1 1    7   15   48 o   36.611   6.6777   16.047   4.7082   16.047   4.7082  ?   ?    36.611   6.6777  ?   ?       ?      ? 
1 1 1    7   15   49 o   20.690   5.3618   5.0768   2.9043   3.7298   3.8260   6.9083   4.4613   18.497   7.1953   22.882   7.9513 -4.385134 10.72355 
1 1 1    7   15   50 o   22.913   4.8314   5.4652   2.9737  -0.5084   3.9598   13.191   4.5033   14.049   6.3944   31.776   7.2444 -17.72679 9.662819 
1 1 1    7   15   51 o   17.107   5.1925   2.3636   3.1871   1.3706   5.1055   2.9977   4.0796   16.807   7.4847   17.408   7.1992 -0.6010075 10.38507 
1 1 1    7   16    0 o  169.969   3.1485  289.667   15.113  289.667   15.113  289.667   15.113  169.969   4.4527  169.969   4.4527 -0.000000 0.000000 
1 1 1    7   16    1 o  493.270   6.3119  2445.53   62.255  2384.16   88.022  2506.94   88.061  487.048   9.0363  499.492   8.8150 -12.44427 12.62378 
1 1 1    7   16    2 o  239.624   3.6944  575.233   17.703  564.907   25.055  585.527   25.016  237.472   5.2753  241.775   5.1735 -4.303085 7.388735 
1 1 1    7   16    3 o  384.417   5.1411  1482.68   39.526  1494.53   55.927  1470.86   55.869  385.956   7.2453  382.878   7.2959 3.077454 10.28224 
1 1 1    7   16    4 o   66.751   2.6447   44.006   3.4924   40.855   4.5541   48.504   5.4414   63.892   3.5639   69.611   3.9084 -5.719063 5.289359 
1 1 1    7   16    5 o  323.449   4.0881  1046.41   25.939  1037.75   33.493  1059.40   41.001  321.848   5.2032  325.049   6.3069 -3.201416 8.176188 
1 1 1    7   16    6 o   61.761   3.0496   38.278   3.7469   37.333   5.5557   39.067   5.0748   61.055   4.5497   62.466   4.0620 -1.410912 6.099135 
1 1 1    7   16    7 o  303.171   3.9215  920.977   23.305  919.312   30.097  923.470   36.830  302.903   4.9681  303.440   6.0688 -0.5370789 7.842988 
1 1 1    7   16    8 o   87.033   2.5904   74.989   4.4250   71.675   5.6773   80.120   7.0631   84.618   3.3546   89.447   3.9482 -4.828934 5.180889 
1 1 1    7   16    9 o  154.734   3.0242  239.890   9.3569  233.930   13.231  245.852   13.234  152.808   4.3293  156.660   4.2239 -3.852341 6.048476 
1 1 1    7   16   10 o   91.083   2.8244   83.074   5.1385   77.459   7.1909   88.933   7.3455   87.935   4.0887   94.231   3.8976 -6.295197 5.648813 
1 1 1    7   16   11 o   72.375   3.6299   54.471   4.8051   57.742   5.8316   47.553   8.4803   75.929   3.8401   68.821   6.1611 7.108032 7.259864 
1 1 1    7   16   12 o  197.373   4.0287  385.047   14.928  374.398   18.091  407.774   26.429  193.270   4.6802  201.476   6.5588 -8.206116 8.057445 
1 1 1    7   16   13 o   76.142   3.7881   57.041   5.0681   55.863   5.8681   60.497   10.054   74.679   3.9289   77.604   6.4780 -2.924301 7.576293 
1 1 1    7   16   14 o  250.256   4.6841  630.771   21.865  633.170   26.541  625.703   38.574  251.227   5.2823  249.285   7.7370 1.941315 9.368223 
1 1 1    7   16   15 o   99.083   3.5146   94.938   6.2400   90.809   7.2721  106.465   12.151   95.207   3.8191  102.959   5.9011 -7.751167 7.029107 
1 1 1    7   16   16 o   21.427   4.5186   4.6096   1.9774   4.6201   2.3728   4.5856   3.5775   21.071   5.5521   21.782   7.1307 -0.7109089 9.037250 
1 1 1    7   16   17 o  163.901   3.6706  268.308   11.331  265.736   13.833  273.554   19.757  162.812   4.2480  164.989   5.9872 -2.176376 7.341154 
1 1 1    7   16   18 o  104.290   5.1551  109.156   10.752  109.156   10.752  ?   ?   104.290   5.1551  ?   ?       ?      ? 
1 1 1    7   16   19 o  252.238   4.8837  644.381   23.170  652.397   28.409  628.456   40.042  254.880   5.5731  249.595   8.0213 5.284851 9.767317 
1 1 1    7   16   20 o   81.319   3.2852   65.133   5.1426   62.122   6.3853   70.690   8.6756   78.723   4.0555   83.914   5.1693 -5.191086 6.570316 
1 1 1    7   16   21 o   87.322   3.2285   75.044   5.3170   72.282   6.4594   80.847   9.3636   84.922   3.8031   89.723   5.2181 -4.800812 6.456955 
1 1 1    7   16   22 o  127.054   2.8765  154.666   6.5044  146.756   7.5370  177.745   12.874  121.045   3.1133  133.063   4.8377 -12.01747 5.752915 
1 1 1    7   16   23 o  133.563   3.5340  175.055   9.0944  164.703   11.280  194.284   15.374  128.117   4.4021  139.010   5.5297 -10.89265 7.067969 
1 1 1    7   16   24 o  117.096   3.4618  135.566   7.7763  130.389   9.6276  145.284   13.190  113.997   4.2227  120.195   5.4868 -6.197472 6.923627 
1 1 1    7   16   25 o   74.563   3.3966   54.158   4.9565   48.041   6.2706   64.344   8.0916   69.147   4.5342   79.979   5.0586 -10.83130 6.793272 
1 1 1    7   16   26 o  142.212   3.6202  202.338   9.8624  199.189   12.251  208.138   16.626  140.785   4.3508  143.640   5.7874 -2.854660 7.240402 
1 1 1    7   16   27 o  127.807   3.4794  162.067   8.5198  156.355   10.538  172.844   14.475  124.720   4.2248  130.893   5.5295 -6.172417 6.958749 
1 1 1    7   16   28 o  130.153   3.6235  173.823   9.0166  181.424   11.354  160.843   14.837  134.263   4.2281  126.042   5.8856 8.221069 7.246907 
1 1 1    7   16   29 o   41.016   4.5217   17.458   3.5769   18.170   4.7610   16.535   5.4197   42.351   5.6209   39.680   7.0844 2.670742 9.043444 
1 1 1    7   16   30 o  122.634   3.5961  154.277   8.4165  159.163   10.541  145.682   13.980  125.601   4.1961  119.668   5.8413 5.932152 7.192218 
1 1 1    7   16   31 o   33.779   4.7013   12.566   3.0924   18.409   4.3165   6.4041   4.4323   42.590   5.0675   24.968   7.9201 17.62184 9.402507 
1 1 1    7   16   32 o  111.287   3.6133  128.745   7.6307  135.555   9.5586  116.777   12.670  115.767   4.1284  106.808   5.9314 8.959366 7.226699 
1 1 1    7   16   33 o   65.153   3.6327   43.343   4.6790   43.816   6.1878   42.711   7.1501   65.666   4.7116   64.640   5.5307 1.026314 7.265487 
1 1 1    7   16   34 o   77.549   3.5544   62.000   5.3893   64.581   7.0165   58.287   8.4162   79.723   4.4005   75.375   5.5829 4.347977 7.108723 
1 1 1    7   16   35 o   52.661   4.1244   29.785   4.1468   36.208   5.5645   21.762   6.2189   59.600   4.6682   45.723   6.8007 13.87777 8.248744 
1 1 1    7   16   36 o   54.048   3.8979   30.431   4.1017   31.798   5.3083   28.405   6.4616   55.772   4.7589   52.324   6.1746 3.448048 7.795729 
1 1 1    7   16   37 o   18.670   7.1654   2.7166   3.7661   2.7166   3.7661  ?   ?    18.670   7.1654  ?   ?       ?      ? 
1 1 1    7   16   38 o   20.458   7.3349   3.9943   3.8227   3.9943   3.8227  ?   ?    20.458   7.3349  ?   ?       ?      ? 
1 1 1    7   16   39 o   57.281   6.9767   35.134   7.9926   35.134   7.9926  ?   ?    57.281   6.9767  ?   ?       ?      ? 
1 1 1    7   16   40 o   53.577   6.5282   30.776   6.9952   30.776   6.9952  ?   ?    53.577   6.5282  ?   ?       ?      ? 
1 1 1    7   16   41 f   87.820   6.8339   84.284   12.003   84.284   12.003  ?   ?    87.820   6.8339  ?   ?       ?      ? 
1 1 1    7   16   42 o   47.227   9.3725   27.208   8.5381   27.208   8.5381  ?   ?    47.227   9.3725  ?   ?       ?      ? 
1 1 1    7   16   43 f   46.809   5.9120   23.786   5.5347   23.786   5.5347  ?   ?    46.809   5.9120  ?   ?       ?      ? 
1 1 1    7   16   44 o   50.920   5.5216   28.039   5.6233   28.039   5.6233  ?   ?    50.920   5.5216  ?   ?       ?      ? 
1 1 1    7   16   46 o   15.658   6.7497   0.8200   3.8427   0.8200   3.8427  ?   ?    15.658   6.7497  ?   ?       ?      ? 
1 1 1    7   16   47 o   18.431   7.2800   3.2478   3.9579   3.2478   3.9579  ?   ?    18.431   7.2800  ?   ?       ?      ? 
1 1 1    7   16   48 o   16.805   7.0820   2.0195   4.0679   2.0195   4.0679  ?   ?    16.805   7.0820  ?   ?       ?      ? 
1 1 1    7   16   49 o   34.914   6.9676   15.064   4.6930   15.064   4.6930  ?   ?    34.914   6.9676  ?   ?       ?      ? 
1 1 1    7   16   50 o   25.126   8.8659   9.6405   5.5651   9.6405   5.5651  ?   ?    25.126   8.8659  ?   ?       ?      ? 
1 1 1    7   16   51 o   25.538   5.8458   9.7566   3.4826   8.0678   5.1360   11.194   4.7382   23.167   8.4826   27.909   8.0462 -4.741770 11.69166 
1 1 1    7   17    0 o  127.875   2.9070  164.130   10.490  164.130   10.490  164.130   10.490  127.875   4.1111  127.875   4.1111 -0.000000 0.000000 
1 1 1    7   17    1 o  245.335   3.7588  603.182   18.443  600.547   26.081  605.819   26.084  244.798   5.3270  245.872   5.3043 -1.074463 7.517505 
1 1 1    7   17    2 o  379.177   5.0667  1443.56   38.420  1466.54   54.342  1420.60   54.326  382.206   7.1090  376.149   7.2213 6.056641 10.13335 
1 1 1    7   17    3 o  364.808   4.5031  1334.56   32.206  1331.94   41.598  1338.48   50.883  364.479   5.7065  365.138   6.9677 -0.6587524 9.006272 
1 1 1    7   17    4 o  222.327   3.2567  497.759   14.157  507.913   18.299  482.621   22.344  225.211   4.0626  219.444   5.0912 5.766846 6.513428 
1 1 1    7   17    5 o  272.373   5.7126  747.697   31.028  812.987   43.874  682.365   43.888  284.362   7.7144  260.383   8.4275 23.97906 11.42517 
1 1 1    7   17    6 f  204.750   4.1607  416.991   16.053  409.971   19.571  431.423   28.063  202.249   4.8384  207.250   6.7703 -5.000885 8.321497 
1 1 1    7   17    7 o  192.720   4.1056  372.868   14.834  373.235   18.074  372.111   25.963  192.980   4.6829  192.461   6.7449 0.5189514 8.211164 
1 1 1    7   17    8 o   99.771   3.4862   98.113   6.4168   95.554   7.6612  104.127   11.745   97.674   3.9218  101.867   5.7648 -4.193260 6.972390 
1 1 1    7   17    9 o  178.903   3.9649  319.833   13.269  317.503   16.101  324.764   23.424  177.995   4.5228  179.812   6.5135 -1.816757 7.929787 
1 1 1    7   17   10 o  225.948   5.0532  512.855   22.811  480.929   31.803  546.687   32.738  218.690   7.2712  233.206   7.0191 -14.51620 10.10635 
1 1 1    7   17   11 o  126.788   4.3047  162.197   10.845  170.081   14.752  152.926   15.997  130.191   5.6654  123.386   6.4826 6.805359 8.609343 
1 1 1    7   17   12 o   20.256   5.7663  -0.5343   3.2797  -2.5903   3.7528   6.1120   6.7475   13.539   6.1792   26.972   9.7376 -13.43312 11.53266 
1 1 1    7   17   13 o  203.230   4.0938  408.402   15.583  397.266   18.844  432.486   27.713  199.049   4.7334  207.411   6.6806 -8.361618 8.187524 
1 1 1    7   17   14 o  133.695   2.6565  178.570   6.9575  176.629   8.9538  181.528   11.054  132.805   3.3710  134.586   4.1065 -1.781616 5.312939 
1 1 1    7   17   15 o  187.509   3.6321  344.384   11.949  335.590   13.809  370.593   23.839  183.014   3.7726  192.005   6.2078 -8.991043 7.264243 
1 1 1    7   17   16 o  183.392   3.8260  333.975   13.365  325.847   16.455  349.733   22.912  180.255   4.5642  186.530   6.1417 -6.274551 7.651962 
1 1 1    7   17   17 o   81.846   3.2490   66.050   5.0697   63.592   6.2303   70.869   8.7218   79.662   3.9105   84.031   5.1897 -4.368721 6.498038 
1 1 1    7   17   18 o  141.366   4.1248  200.309   11.662  200.309   11.662  ?   ?   141.366   4.1248  ?   ?       ?      ? 
1 1 1    7   17   19 o   64.855   3.8202   42.708   4.8778   45.404   6.4833   39.191   7.4045   67.268   4.8190   62.442   5.9291 4.825947 7.640473 
1 1 1    7   17   20 o  163.608   3.1332  268.603   10.248  273.009   14.362  264.033   14.627  164.984   4.3526  162.231   4.5081 2.752640 6.266401 
1 1 1    7   17   21 o   86.030   2.7286   72.995   4.5017   70.150   5.5696   78.355   7.6452   83.679   3.3280   88.382   4.3251 -4.702492 5.457275 
1 1 1    7   17   22 o  247.376   4.2324  613.298   18.219  610.709   21.073  620.961   36.255  246.729   4.2704  248.024   7.3087 -1.295731 8.464808 
1 1 1    7   17   23 f  150.503   3.2383  229.180   8.4465  231.014   9.7783  223.788   16.765  151.846   3.2198  149.160   5.6197 2.685928 6.476700 
1 1 1    7   17   24 o   22.103   5.2064   4.6872   2.8193   6.4229   3.5633   1.7822   4.6099   24.847   6.9187   19.359   7.7818 5.488575 10.41276 
1 1 1    7   17   25 o   20.235   4.9040   3.5897   2.5282   5.5373   3.4339   1.2843   3.7360   23.234   6.8971   17.235   6.9734 5.998688 9.808083 
1 1 1    7   17   26 o  223.529   4.3929  505.192   18.612  505.487   22.933  504.622   31.854  224.009   5.1188  223.049   7.1407 0.9602203 8.785855 
1 1 1    7   17   27 f   21.517   4.8954   4.3937   2.4063   3.2221   3.1874   5.9465   3.6695   19.022   6.7100   24.012   7.1300 -4.989620 9.790858 
1 1 1    7   17   28 o  144.091   3.7370  216.906   10.142  233.652   12.697  187.389   16.857  152.330   4.1675  135.851   6.2042 16.47876 7.473958 
1 1 1    7   17   29 o   70.168   3.5585   51.259   4.8279   57.297   6.3293   42.858   7.4659   75.379   4.1983   64.957   5.7468 10.42154 7.116964 
1 1 1    7   17   30 o   59.560   3.7858   36.453   4.3992   38.118   5.7105   34.022   6.8995   61.368   4.6527   57.752   5.9734 3.615719 7.571610 
1 1 1    7   17   31 f   35.992   4.8913   14.174   3.3697   17.517   4.5322   10.043   5.0391   41.465   5.4651   30.519   8.1138 10.94666 9.782634 
1 1 1    7   17   32 o   61.533   3.6432   37.934   4.4415   33.849   5.8165   43.647   6.8786   57.651   5.0446   65.414   5.2577 -7.763096 7.286349 
1 1 1    7   17   33 o   90.171   3.6103   85.173   6.2516   92.532   8.0314   73.859   9.9583   95.536   4.2033   84.807   5.8711 10.72919 7.220695 
1 1 1    7   17   34 o   83.784   3.5313   72.643   5.7352   75.938   7.3674   67.575   9.1367   86.467   4.2603   81.101   5.6329 5.366585 7.062556 
1 1 1    7   17   35 o   25.403   5.4524   6.7678   3.0196   5.5360   4.0590   8.2943   4.5185   23.197   7.5954   27.610   7.8247 -4.413336 10.90485 
1 1 1    7   17   36 o  122.835   4.4428  154.202   10.915  154.202   10.915  ?   ?   122.835   4.4428  ?   ?       ?      ? 
1 1 1    7   17   37 o   56.839   6.4178   33.977   7.2957   33.977   7.2957  ?   ?    56.839   6.4178  ?   ?       ?      ? 
1 1 1    7   17   38 o   55.921   6.4807   33.133   7.2482   33.133   7.2482  ?   ?    55.921   6.4807  ?   ?       ?      ? 
1 1 1    7   17   39 o   73.279   6.0989   56.987   8.9385   56.987   8.9385  ?   ?    73.279   6.0989  ?   ?       ?      ? 
1 1 1    7   17   40 o   20.807   7.8025   4.0306   4.3884   4.0306   4.3884  ?   ?    20.807   7.8025  ?   ?       ?      ? 
1 1 1    7   17   41 o   20.762   9.0005   1.4231   6.9066   1.4231   6.9066  ?   ?    20.762   9.0005  ?   ?       ?      ? 
1 1 1    7   17   42 o  100.784   6.8614  112.509   13.830  112.509   13.830  ?   ?   100.784   6.8614  ?   ?       ?      ? 
1 1 1    7   17   43 o   44.598   6.2048   21.930   5.5344   21.930   5.5344  ?   ?    44.598   6.2048  ?   ?       ?      ? 
1 1 1    7   17   44 o   51.264   5.4442   28.465   5.5819   28.465   5.5819  ?   ?    51.264   5.4442  ?   ?       ?      ? 
1 1 1    7   17   46 o   17.586   7.2667   2.3095   4.1511   2.3095   4.1511  ?   ?    17.586   7.2667  ?   ?       ?      ? 
1 1 1    7   17   47 o   16.821   7.2748   1.3073   4.4922   1.3073   4.4922  ?   ?    16.821   7.2748  ?   ?       ?      ? 
1 1 1    7   17   48 o   16.918   6.9271   2.5254   3.7355   2.5254   3.7355  ?   ?    16.918   6.9271  ?   ?       ?      ? 
1 1 1    7   17   49 o   24.310   7.6128   7.9759   4.1092   7.9759   4.1092  ?   ?    24.310   7.6128  ?   ?       ?      ? 
1 1 1    7   17   50 o   19.230   6.8083   4.6135   3.2843   4.6135   3.2843  ?   ?    19.230   6.8083  ?   ?       ?      ? 
1 1 1    7   18    0 o   61.001   5.2749   38.956   8.8763   38.956   8.8763   38.956   8.8763   61.001   7.4599   61.001   7.4599 -0.000000 0.000000 
1 1 1    7   18    1 f  247.689   4.6094  609.213   21.575  595.562   26.347  636.998   37.589  243.687   5.4060  251.691   7.4674 -8.003403 9.218787 
1 1 1    7   18    2 o  333.776   5.7262  1126.71   35.908  1137.15   43.943  1105.72   62.296  336.497   6.5295  331.055   9.4088 5.442535 11.45247 
1 1 1    7   18    3 o  214.880   4.2664  457.375   17.296  445.641   21.071  481.616   30.284  210.834   4.9970  218.925   6.9166 -8.090912 8.532825 
1 1 1    7   18    4 o  307.777   6.2332  955.590   38.332  999.886   54.074  910.845   54.347  315.016   8.5827  300.538   9.0416 14.47760 12.46648 
1 1 1    7   18    5 o  300.278   5.4272  925.130   30.358  959.225   37.142  856.512   52.691  309.133   6.0075  291.423   9.0403 17.70908 10.85431 
1 1 1    7   18    6 o  345.093   5.9142  1212.07   38.202  1236.09   46.721  1163.63   66.360  350.764   6.6598  339.421   9.7754 11.34360 11.82847 
1 1 1    7   18    7 o  133.970   3.7966  181.583   9.3389  184.024   11.217  176.067   16.860  135.533   4.1380  132.407   6.3667 3.125580 7.593298 
1 1 1    7   18    8 o   79.803   3.8730   63.112   5.4460   62.265   6.3262   65.536   10.703   78.841   4.0120   80.766   6.6259 -1.925446 7.745914 
1 1 1    7   18    9 o  230.736   4.2528  534.865   16.868  535.252   19.413  533.672   34.074  231.136   4.1995  230.335   7.3966 0.8002014 8.505652 
1 1 1    7   18   10 o  162.717   3.5858  265.149   11.670  265.149   11.670  ?   ?   162.717   3.5858  ?   ?       ?      ? 
1 1 1    7   18   11 o  142.852   3.3772  204.200   8.4776  203.744   9.8593  205.494   16.605  142.639   3.4560  143.066   5.8033 -0.4279785 6.754453 
1 1 1    7   18   12 o  134.283   3.5389  179.724   9.1033  176.908   11.305  184.919   15.352  132.855   4.2547  135.712   5.6563 -2.856415 7.077842 
1 1 1    7   18   13 o  154.640   4.3105  240.286   13.321  241.243   19.235  239.404   18.467  154.922   6.2080  154.358   5.9817 0.5633240 8.620911 
1 1 1    7   18   14 o   86.735   4.1269   76.449   7.0688   68.403   10.504   83.110   9.5567   82.477   6.3678   90.992   5.2514 -8.515686 8.253838 
1 1 1    7   18   15 o  134.761   3.5799  181.679   9.1672  180.452   11.302  184.038   15.673  134.170   4.2119  135.352   5.7898 -1.181107 7.159735 
1 1 1    7   18   16 o  157.898   3.0635  249.840   9.6714  241.650   13.533  258.390   13.827  155.251   4.3584  160.544   4.3062 -5.292465 6.126914 
1 1 1    7   18   17 o  218.131   4.3943  481.995   17.807  488.380   21.592  468.419   31.484  220.627   4.8933  215.635   7.3004 4.992844 8.788639 
1 1 1    7   18   18 o  177.683   3.8296  311.495   12.932  299.817   15.837  334.862   22.404  172.883   4.5804  182.482   6.1387 -9.599060 7.659169 
1 1 1    7   18   19 o   45.642   3.8951   21.944   3.1237   23.211   3.6939   18.767   5.8522   48.121   3.8381   43.164   6.7791 4.957764 7.790191 
1 1 1    7   18   20 o  117.906   2.6590  138.004   6.0846  133.993   7.6717  144.804   9.9901  115.650   3.3168  120.162   4.1569 -4.512291 5.318023 
1 1 1    7   18   21 o  338.923   4.4249  1149.95   29.412  1123.57   37.841  1190.22   46.747  334.252   5.6606  343.594   6.8026 -9.341919 8.849737 
1 1 1    7   18   22 o   85.565   2.6673   73.271   4.3788   72.929   5.4630   73.886   7.3233   85.318   3.2016   85.813   4.2670 -0.4951935 5.334546 
1 1 1    7   18   23 o   89.679   3.0011   79.364   4.7890   77.779   5.5861   83.761   9.3023   88.096   3.1705   91.262   5.0965 -3.166306 6.002175 
1 1 1    7   18   24 o   99.708   2.9000  101.450   5.0593  103.228   5.9010   96.516   9.8295  101.491   2.9071   97.926   5.0189 3.565033 5.800034 
1 1 1    7   18   25 o  144.173   2.7974  199.017   7.1205  188.887   8.2137  229.655   14.285  137.267   2.9919  151.079   4.7276 -13.81175 5.594771 
1 1 1    7   18   26 o   37.774   4.8660   15.859   3.4219   20.072   4.5059   10.119   5.2595   44.616   5.0496   30.932   8.3194 13.68481 9.731937 
1 1 1    7   18   27 f   69.112   3.5931   48.046   4.8351   47.382   6.1511   49.119   7.8219   68.566   4.4855   69.659   5.6144 -1.092659 7.186226 
1 1 1    7   18   28 o  102.440   3.4475  105.290   6.7776  103.346   8.4336  108.834   11.389  101.263   4.1642  103.618   5.4956 -2.354866 6.895067 
1 1 1    7   18   29 o  105.844   3.5528  112.697   7.3130  109.925   9.2630  117.285   11.915  104.286   4.4411  107.402   5.5468 -3.115921 7.105650 
1 1 1    7   18   30 o   69.210   3.6315   48.917   4.9115   49.926   6.3465   47.411   7.7552   70.227   4.5186   68.193   5.6862 2.033333 7.262905 
1 1 1    7   18   31 o   50.849   3.8454   26.573   3.8767   28.064   5.2486   24.783   5.7509   52.511   4.9976   49.188   5.8458 3.322784 7.690884 
1 1 1    7   18   32 o   31.878   4.9469   10.442   3.1673   15.124   4.8009   6.8333   4.2146   38.336   6.2616   25.421   7.6603 12.91530 9.893845 
1 1 1    7   18   33 f   91.946   3.4996   84.789   6.2674   79.990   7.9111   92.879   10.271   88.690   4.4600   95.202   5.3941 -6.512642 6.999140 
1 1 1    7   18   34 o   49.294   3.9651   25.600   3.8032   30.533   5.2078   19.962   5.5673   54.700   4.7603   43.888   6.3426 10.81170 7.930273 
1 1 1    7   18   35 o   46.298   4.6628   22.258   4.3053   24.282   6.3788   20.564   5.8346   48.214   6.6151   44.382   6.5732 3.832241 9.325547 
1 1 1    7   18   36 o   50.986   6.8560   27.491   6.9912   27.491   6.9912  ?   ?    50.986   6.8560  ?   ?       ?      ? 
1 1 1    7   18   37 o   31.793   8.6324   11.535   5.6296   11.535   5.6296  ?   ?    31.793   8.6324  ?   ?       ?      ? 
1 1 1    7   18   38 o   47.431   4.3045   23.531   4.0654   21.075   5.4752   26.549   6.0694   44.680   6.1271   50.181   6.0475 -5.501526 8.608932 
1 1 1    7   18   39 o   41.438   5.9409   18.197   4.9235   18.197   4.9235  ?   ?    41.438   5.9409  ?   ?       ?      ? 
1 1 1    7   18   40 o   34.132   10.293   14.622   7.6078   14.622   7.6078  ?   ?    34.132   10.293  ?   ?       ?      ? 
1 1 1    7   18   41 o   76.457   7.3242   65.556   11.200   65.556   11.200  ?   ?    76.457   7.3242  ?   ?       ?      ? 
1 1 1    7   18   42 o   49.660   5.8615   26.735   5.8216   26.735   5.8216  ?   ?    49.660   5.8615  ?   ?       ?      ? 
1 1 1    7   18   43 o   34.363   7.7665   14.096   5.2126   14.096   5.2126  ?   ?    34.363   7.7665  ?   ?       ?      ? 
1 1 1    7   18   44 o   27.574   10.453   10.079   7.9334   10.079   7.9334  ?   ?    27.574   10.453  ?   ?       ?      ? 
1 1 1    7   18   45 o   13.998   6.5636  -3.0553   4.6520  -3.0553   4.6520  ?   ?    13.998   6.5636  ?   ?       ?      ? 
1 1 1    7   18   46 o   28.560   8.4261   10.622   5.1382   10.622   5.1382  ?   ?    28.560   8.4261  ?   ?       ?      ? 
1 1 1    7   18   47 o   21.933   7.6607   6.0743   4.1458   6.0743   4.1458  ?   ?    21.933   7.6607  ?   ?       ?      ? 
1 1 1    7   18   48 o   18.705   7.7416   3.3051   4.7232   3.3051   4.7232  ?   ?    18.705   7.7416  ?   ?       ?      ? 
1 1 1    7   18   49 o   20.995   7.4162   5.8581   3.8950   5.8581   3.8950  ?   ?    20.995   7.4162  ?   ?       ?      ? 
1 1 1    7   18   50 o   13.886   6.1982   0.1783   3.5193   0.1783   3.5193  ?   ?    13.886   6.1982  ?   ?       ?      ? 
1 1 1    7   19    0 o   61.220   2.5497   37.892   4.3830   37.892   4.3830   37.892   4.3830   61.220   3.6058   61.220   3.6058 -0.000000 0.000000 
1 1 1    7   19    1 o  405.376   4.8865  1653.74   38.792  1662.39   50.091  1640.78   61.313  406.911   6.1551  403.840   7.5913 3.071320 9.773039 
1 1 1    7   19    2 o  211.943   3.1886  451.111   13.242  454.981   17.133  445.368   20.870  213.121   4.0196  210.765   4.9510 2.356247 6.377248 
1 1 1    7   19    3 o  175.555   3.6695  309.497   11.250  309.944   13.053  308.203   22.187  175.924   3.7097  175.186   6.3323 0.7384033 7.338962 
1 1 1    7   19    4 o   66.286   3.2913   43.941   3.9997   43.794   4.7778   44.286   7.3125   66.131   3.6124   66.441   5.5030 -0.3097916 6.582700 
1 1 1    7   19    5 o   57.799   3.3362   32.269   3.6003   30.278   4.3110   36.859   6.5456   54.980   3.9205   60.617   5.3991 -5.637150 6.672396 
1 1 1    7   19    6 o   64.245   3.3299   41.854   3.9117   42.585   4.6886   40.178   7.0951   65.212   3.5949   63.279   5.6062 1.933109 6.659820 
1 1 1    7   19    7 o  131.142   3.4729  168.657   8.7524  159.544   10.827  185.845   14.869  126.183   4.2901  136.101   5.4626 -9.918236 6.945844 
1 1 1    7   19    8 o  266.942   4.7161  697.754   24.065  656.994   29.547  778.061   41.474  255.831   5.7747  278.054   7.4579 -22.22249 9.432254 
1 1 1    7   19    9 f   36.935   4.7463   14.024   3.3664   14.306   4.3959   13.625   5.2349   37.746   5.8230   36.123   7.4967 1.623177 9.492554 
1 1 1    7   19   10 o  111.598   3.4258  123.437   7.3386  119.837   9.1095  130.095   12.387  109.350   4.1653  113.846   5.4402 -4.495750 6.851687 
1 1 1    7   19   11 o  355.782   5.8767  1267.31   39.647  1245.99   48.666  1309.38   68.369  351.867   6.9154  359.697   9.5037 -7.830597 11.75343 
1 1 1    7   19   12 o  175.947   3.2427  310.481   11.410  313.432   16.115  307.514   16.159  176.788   4.5576  175.105   4.6139 1.683182 6.485390 
1 1 1    7   19   13 o  219.770   3.5667  484.639   15.675  473.838   22.073  495.626   22.264  217.295   5.0790  222.245   5.0088 -4.950470 7.133344 
1 1 1    7   19   14 o  220.957   4.3811  487.080   18.236  501.696   31.857  479.957   22.240  223.218   7.1359  218.697   5.0848 4.520905 8.762148 
1 1 1    7   19   15 o  258.617   4.5666  658.598   22.374  715.998   39.109  630.671   27.280  266.607   7.3347  250.627   5.4423 15.98009 9.133208 
1 1 1    7   19   16 o  279.388   5.0258  778.255   26.435  763.127   32.188  809.606   46.337  275.582   5.8399  283.194   8.1811 -7.612823 10.05160 
1 1 1    7   19   17 f  147.580   3.7984  214.302   10.327  207.642   12.305  230.174   18.997  143.898   4.2755  151.262   6.2794 -7.363770 7.596739 
1 1 1    7   19   18 o  216.175   3.2179  467.759   13.601  463.671   17.448  474.091   21.714  215.047   4.0567  217.302   4.9963 -2.255295 6.435875 
1 1 1    7   19   19 o  128.261   3.5240  163.840   8.5176  161.216   10.387  169.226   14.881  126.792   4.0962  129.729   5.7355 -2.936462 7.048010 
1 1 1    7   19   20 o   58.286   3.0218   33.949   3.4230   33.522   4.3415   34.649   5.5649   57.826   3.7539   58.747   4.7363 -0.9208069 6.043536 
1 1 1    7   19   21 o   57.611   3.0399   34.583   3.2412   37.052   3.9842   29.751   5.5735   60.810   3.2759   54.412   5.1216 6.397835 6.079702 
1 1 1    7   19   22 o  160.604   2.9130  259.330   9.0943  260.751   11.590  257.054   14.669  161.249   3.5939  159.960   4.5854 1.289459 5.825981 
1 1 1    7   19   23 o   66.271   3.1685   42.987   3.7281   41.693   4.3332   46.674   7.3141   64.476   3.3603   68.066   5.3728 -3.589951 6.337074 
1 1 1    7   19   24 o  181.307   3.6062  329.317   11.435  327.464   13.257  334.703   22.599  180.626   3.6698  181.989   6.2089 -1.362534 7.212309 
1 1 1    7   19   25 o  116.604   3.0434  132.488   6.2606  127.939   7.2440  145.913   12.445  112.925   3.2074  120.282   5.1732 -7.357071 6.086816 
1 1 1    7   19   26 o   50.525   3.0667   23.735   2.6993   21.910   3.0771   29.831   5.6231   46.710   3.2938   54.339   5.1740 -7.628868 6.133497 
1 1 1    7   19   27 o   63.611   3.7539   42.651   4.5448   48.198   5.8612   34.287   7.1973   69.153   4.2379   58.068   6.1973 11.08511 7.507734 
1 1 1    7   19   28 o  137.837   3.6720  192.718   9.6920  192.758   12.084  192.646   16.227  138.139   4.3739  137.535   5.8994 0.6043854 7.343975 
1 1 1    7   19   29 o   79.274   3.5280   64.675   5.3401   67.040   6.7016   60.561   8.8383   81.472   4.1128   77.076   5.7335 4.395905 7.056077 
1 1 1    7   19   30 o   31.207   5.2330   10.506   3.2147   10.773   4.4068   10.201   4.6998   31.680   7.1278   30.734   7.6636 0.9461803 10.46595 
1 1 1    7   19   31 o   60.220   3.6979   37.969   4.3304   44.169   5.8413   30.403   6.4525   65.992   4.4258   54.448   5.9254 11.54353 7.395782 
1 1 1    7   19   32 o   56.931   3.6726   33.869   4.0758   37.745   5.4147   28.803   6.1912   60.939   4.4427   52.922   5.8494 8.017544 7.345235 
1 1 1    7   19   33 o   98.371   4.0495   99.318   7.9553  107.050   11.553   92.346   10.971  102.035   5.6613   94.708   5.7918 7.326889 8.099062 
1 1 1    7   19   34 o   72.087   4.0757   53.647   5.8744   52.777   8.3578   54.497   8.2585   71.477   5.8465   72.698   5.6800 -1.220726 8.151326 
1 1 1    7   19   35 o  112.423   5.8976  131.572   13.260  131.572   13.260  ?   ?   112.423   5.8976  ?   ?       ?      ? 
1 1 1    7   19   36 o   25.461   7.8423   7.0900   4.3850   7.0900   4.3850  ?   ?    25.461   7.8423  ?   ?       ?      ? 
1 1 1    7   19   37 o   22.047   5.4854   4.8364   3.0226   3.9431   4.2765   5.7282   4.2728   20.803   7.7220   23.290   7.7929 -2.486479 10.97073 
1 1 1    7   19   38 o   63.944   3.7394   43.231   4.7060   45.773   6.2565   39.918   7.1416   66.428   4.7092   61.460   5.8099 4.968140 7.478775 
1 1 1    7   19   39 o   34.603   6.4554   14.502   4.3300   13.144   7.9682   15.071   5.1580   32.634   10.642   36.572   7.3102 -3.938572 12.91089 
1 1 1    7   19   40 o   17.253   7.9453  -2.8972   6.3619  -2.8972   6.3619  ?   ?    17.253   7.9453  ?   ?       ?      ? 
1 1 1    7   19   41 o   54.124   8.6190   34.283   9.3299   34.283   9.3299  ?   ?    54.124   8.6190  ?   ?       ?      ? 
1 1 1    7   19   42 o   31.144   8.1145   11.801   5.1045   11.801   5.1045  ?   ?    31.144   8.1145  ?   ?       ?      ? 
1 1 1    7   19   43 o   13.004   6.1939  -4.3326   4.4033  -4.3326   4.4033  ?   ?    13.004   6.1939  ?   ?       ?      ? 
1 1 1    7   19   44 o   23.135   9.6340   5.4198   7.3851   5.4198   7.3851  ?   ?    23.135   9.6340  ?   ?       ?      ? 
1 1 1    7   19   45 o   44.013   9.3551   25.734   7.9875   25.734   7.9875  ?   ?    44.013   9.3551  ?   ?       ?      ? 
1 1 1    7   19   46 o   22.831   7.8386   6.5263   4.3247   6.5263   4.3247  ?   ?    22.831   7.8386  ?   ?       ?      ? 
1 1 1    7   19   47 o   22.765   8.0040   6.8808   4.5321   6.8808   4.5321  ?   ?    22.765   8.0040  ?   ?       ?      ? 
1 1 1    7   19   48 o   15.295   6.8125   0.4227   4.2310   0.4227   4.2310  ?   ?    15.295   6.8125  ?   ?       ?      ? 
1 1 1    7   19   49 o   18.858   7.1333   4.3215   3.6881   4.3215   3.6881  ?   ?    18.858   7.1333  ?   ?       ?      ? 
1 1 1    7   20    0 o   96.203   2.8743   93.129   7.7909   93.129   7.7909   93.129   7.7909   96.203   4.0649   96.203   4.0649 -0.000000 0.000000 
1 1 1    7   20    1 o  251.861   4.7152  642.154   22.366  651.744   27.474  623.308   38.513  254.884   5.3894  248.839   7.7385 6.044968 9.430334 
1 1 1    7   20    2 o  197.028   4.0487  384.308   15.190  372.804   18.673  406.818   26.120  192.830   4.8418  201.226   6.4902 -8.396210 8.097308 
1 1 1    7   20    3 o  300.917   5.3136  922.657   30.010  945.536   36.842  877.548   51.732  306.874   6.0028  294.960   8.7693 11.91379 10.62711 
1 1 1    7   20    4 o  293.870   5.1200  861.583   28.541  846.438   35.035  891.466   49.213  290.331   6.0336  297.409   8.2737 -7.078522 10.24002 
1 1 1    7   20    5 o  233.536   4.4605  547.845   19.723  547.644   24.261  548.237   33.869  233.648   5.1917  233.424   7.2547 0.2244415 8.921051 
1 1 1    7   20    6 o   72.483   3.4313   52.172   4.8332   50.592   6.1049   54.827   7.9112   71.048   4.2963   73.917   5.3514 -2.868309 6.862650 
1 1 1    7   20    7 o  135.886   3.5629  184.622   9.2430  183.178   11.453  187.318   15.652  135.191   4.2359  136.582   5.7301 -1.391647 7.125776 
1 1 1    7   20    8 o  116.100   2.9349  135.133   6.8114  140.339   9.6439  129.951   9.6217  118.336   4.0748  113.863   4.2251 4.472969 5.869874 
1 1 1    7   20    9 o  200.941   3.4391  405.084   13.819  396.027   19.509  414.204   19.577  198.681   4.9096  203.202   4.8171 -4.520782 6.878134 
1 1 1    7   20   10 o  172.143   3.9995  300.387   12.892  289.690   22.414  305.675   15.760  169.695   6.6041  174.592   4.5134 -4.896439 7.999042 
1 1 1    7   20   11 o  290.864   4.1652  850.037   24.230  844.011   34.232  856.089   34.301  289.827   5.9055  291.901   5.8755 -2.073395 8.330473 
1 1 1    7   20   12 o  131.796   3.0018  174.060   7.9104  168.371   11.079  179.977   11.298  129.598   4.2744  133.994   4.2159 -4.396484 6.003673 
1 1 1    7   20   13 o   71.116   2.8409   49.552   3.9785   44.615   5.1107   57.144   6.3381   66.728   3.8295   75.504   4.1972 -8.775887 5.681731 
1 1 1    7   20   14 o  155.834   2.7942  243.556   8.5291  244.302   11.011  242.436   13.486  156.167   3.5254  155.500   4.3362 0.6664429 5.588475 
1 1 1    7   20   15 o  193.702   3.0361  377.082   11.476  380.214   14.733  372.248   18.302  194.786   3.7818  192.617   4.7508 2.168182 6.072229 
1 1 1    7   20   16 o  189.357   4.8352  360.831   18.297  341.704   25.482  381.190   26.290  184.165   6.9183  194.548   6.7567 -10.38319 9.670307 
1 1 1    7   20   17 o   86.896   4.0381   79.057   6.5032   66.984   11.097   85.373   8.0258   81.537   6.8048   92.256   4.3497 -10.71801 8.076232 
1 1 1    7   20   18 o  196.508   3.3656  387.651   13.227  385.532   18.701  389.773   18.711  195.968   4.7716  197.047   4.7477 -1.078751 6.731185 
1 1 1    7   20   19 o  178.363   3.6079  315.141   11.300  310.380   13.098  329.004   22.350  175.958   3.7219  180.767   6.1819 -4.809265 7.215848 
1 1 1    7   20   20 o  173.788   4.4939  305.099   15.578  325.131   21.801  284.202   22.267  179.689   6.0663  167.886   6.6317 11.80356 8.987736 
1 1 1    7   20   21 f  189.900   3.0367  357.439   11.308  339.711   14.468  385.269   18.128  183.991   3.9318  195.809   4.6289 -11.81752 6.073413 
1 1 1    7   20   22 o  112.901   2.7583  128.822   6.0502  131.724   7.7393  124.262   9.7023  114.603   3.3766  111.200   4.3626 3.402580 5.516620 
1 1 1    7   20   23 o  108.165   3.2586  123.694   6.0929  130.473   7.1389  105.509   11.692  114.071   3.1291  102.259   5.7170 11.81241 6.517299 
1 1 1    7   20   24 o   61.150   3.3266   38.452   3.4976   39.257   4.0482   36.084   6.9467   62.551   3.2359   59.749   5.8132 2.801842 6.653193 
1 1 1    7   20   25 o   72.204   3.2249   50.266   4.1639   47.662   4.8395   57.689   8.1710   68.876   3.5132   75.532   5.4090 -6.656471 6.449747 
1 1 1    7   20   26 o   59.012   3.0681   35.401   3.2306   35.770   3.8040   34.447   6.1189   59.677   3.1871   58.346   5.2437 1.331402 6.136254 
1 1 1    7   20   27 o   36.674   3.2594   12.177   2.1681   10.488   2.5112   17.123   4.2972   32.259   3.8922   41.088   5.2292 -8.829842 6.518757 
1 1 1    7   20   28 o   86.513   3.4448   74.909   5.8312   71.428   7.4342   80.476   9.4009   84.037   4.4232   88.988   5.2821 -4.950691 6.889500 
1 1 1    7   20   29 f   24.411   5.2783   6.1016   2.7883   7.1610   4.3159   5.3425   3.6531   26.028   7.7334   22.793   7.1858 3.234528 10.55655 
1 1 1    7   20   30 o   27.209   5.1385   7.9313   2.8474   8.5415   4.1387   7.3828   3.9236   28.162   7.2922   26.255   7.2415 1.906939 10.27695 
1 1 1    7   20   31 o   89.235   3.9910   81.648   7.1215   82.664   10.190   80.677   9.9566   89.765   5.6759   88.705   5.6122 1.060310 7.982042 
1 1 1    7   20   32 o  163.479   4.4792  276.515   14.643  283.441   20.828  269.748   20.590  165.540   6.2911  161.417   6.3779 4.122528 8.958500 
1 1 1    7   20   33 o   25.559   4.9698   7.0453   2.6724   8.8139   3.7589   5.2376   3.8001   28.552   6.6921   22.567   7.3492 5.985615 9.939582 
1 1 1    7   20   34 o   49.571   5.4385   25.378   5.3918   25.378   5.3918  ?   ?    49.571   5.4385  ?   ?       ?      ? 
1 1 1    7   20   35 o   20.845   7.4282   4.1619   3.9152   4.1619   3.9152  ?   ?    20.845   7.4282  ?   ?       ?      ? 
1 1 1    7   20   36 o   34.078   6.5294   12.655   4.2915   12.655   4.2915  ?   ?    34.078   6.5294  ?   ?       ?      ? 
1 1 1    7   20   37 o   45.385   4.6405   23.106   3.8960   28.538   5.2769   16.595   5.7766   52.381   5.0371   38.389   7.7951 13.99180 9.280931 
1 1 1    7   20   38 o   38.642   4.9489   16.545   3.6782   16.198   5.0396   16.940   5.3806   38.285   6.8273   39.000   7.1662 -0.7153511 9.897759 
1 1 1    7   20   39 o   53.678   5.5448   33.564   5.3142   29.795   9.1319   35.493   6.5347   49.659   9.5348   57.697   5.6630 -8.037342 11.08968 
1 1 1    7   20   40 o   42.249   6.0216   19.804   4.6602   26.185   8.3248   16.892   5.6240   46.327   9.3123   38.170   7.6368 8.156952 12.04326 
1 1 1    7   20   41 o   41.562   5.7757   18.731   4.8010   18.731   4.8010  ?   ?    41.562   5.7757  ?   ?       ?      ? 
1 1 1    7   20   42 o   37.596   6.0859   15.539   4.5761   15.539   4.5761  ?   ?    37.596   6.0859  ?   ?       ?      ? 
1 1 1    7   20   43 o   43.967   10.029   25.812   8.6274   25.812   8.6274  ?   ?    43.967   10.029  ?   ?       ?      ? 
1 1 1    7   20   44 o   13.633   6.1543  -0.8616   3.5621  -0.8616   3.5621  ?   ?    13.633   6.1543  ?   ?       ?      ? 
1 1 1    7   20   45 o   22.761   8.7373   6.2054   5.6006   6.2054   5.6006  ?   ?    22.761   8.7373  ?   ?       ?      ? 
1 1 1    7   20   46 o   16.254   6.9076   1.6156   3.9242   1.6156   3.9242  ?   ?    16.254   6.9076  ?   ?       ?      ? 
1 1 1    7   20   47 o   16.199   7.8999  -7.8562   8.3352  -7.8562   8.3352  ?   ?    16.199   7.8999  ?   ?       ?      ? 
1 1 1    7   20   48 o   24.089   8.4559   8.5308   5.0565   8.5308   5.0565  ?   ?    24.089   8.4559  ?   ?       ?      ? 
1 1 1    7   20   49 o   33.860   7.1419   14.945   4.6857   14.945   4.6857  ?   ?    33.860   7.1419  ?   ?       ?      ? 
1 1 1    7   21    0 o   78.083   3.1992   61.660   7.0160   61.660   7.0160   61.660   7.0160   78.083   4.5244   78.083   4.5244 -0.000000 0.000000 
1 1 1    7   21    1 o  298.210   3.4957  892.152   20.845  912.055   29.488  872.273   29.471  301.545   4.8895  294.875   4.9972 6.669617 6.991365 
1 1 1    7   21    2 o   69.873   2.7845   47.650   3.8110   43.100   4.8358   55.109   6.1909   65.593   3.6862   74.153   4.1744 -8.559296 5.569030 
1 1 1    7   21    3 o  134.647   2.7516  181.766   7.2588  182.212   9.3740  181.098   11.472  134.880   3.4749  134.414   4.2673 0.4664917 5.503173 
1 1 1    7   21    4 o  189.122   3.0363  357.283   11.263  352.246   14.519  364.893   17.848  187.497   3.8717  190.747   4.6783 -3.249725 6.072663 
1 1 1    7   21    5 o  153.842   2.8279  237.571   8.5121  239.080   10.975  235.292   13.485  154.492   3.5519  153.193   4.4014 1.298004 5.655803 
1 1 1    7   21    6 o  233.081   3.3459  542.445   15.316  532.177   19.777  557.831   24.210  230.401   4.2918  235.762   5.1344 -5.360809 6.691880 
1 1 1    7   21    7 o   88.009   2.7323   78.341   4.6751   80.907   6.0040   74.389   7.4512   89.879   3.3400   86.138   4.3251 3.740997 5.464660 
1 1 1    7   21    8 o  129.392   2.7461  169.439   6.9589  176.831   9.0848  158.945   10.825  132.871   3.4187  125.914   4.2985 6.957428 5.492245 
1 1 1    7   21    9 o  207.205   3.1979  431.651   12.960  435.984   16.714  425.118   20.522  208.574   4.0068  205.836   4.9851 2.738388 6.395783 
1 1 1    7   21   10 o  181.507   2.9751  326.643   10.616  311.811   13.668  349.198   16.855  176.403   3.8741  186.611   4.5162 -10.20847 5.950171 
1 1 1    7   21   11 o  308.137   3.9845  953.366   24.060  952.525   31.062  954.627   38.042  308.099   5.0408  308.174   6.1721 -0.7540894E-01 7.968982 
1 1 1    7   21   12 o   12.852   3.9660  -0.5906   1.9128  -0.3062   2.8668  -0.8188   2.5681   13.525   5.8300   12.179   5.3783 1.345755 7.931955 
1 1 1    7   21   13 o   41.669   3.9447   18.942   2.9341   21.992   3.7091   13.841   4.7964   46.842   3.9592   36.497   6.8241 10.34525 7.889413 
1 1 1    7   21   14 o  126.280   2.7155  157.631   6.7151  149.669   8.5661  170.325   10.815  122.224   3.5043  130.336   4.1491 -8.112556 5.430915 
1 1 1    7   21   15 o  232.971   4.2595  537.583   17.011  529.909   19.484  562.192   34.891  229.867   4.2381  236.075   7.3899 -6.208221 8.518958 
1 1 1    7   21   16 o  225.210   3.6347  509.418   16.368  495.983   23.061  523.057   23.236  222.209   5.1891  228.212   5.0908 -6.003433 7.269343 
1 1 1    7   21   17 o  105.417   2.6935  110.154   5.5381  106.001   7.0284  116.955   8.9947  102.852   3.4167  107.982   4.1649 -5.129837 5.387083 
1 1 1    7   21   18 o  129.865   3.0703  169.353   7.9610  157.243   11.216  181.648   11.301  125.169   4.4804  134.562   4.1993 -9.393051 6.140689 
1 1 1    7   21   19 o  100.650   3.0482  101.610   6.1341  104.388   8.8112   98.999   8.5448  101.983   4.3199   99.317   4.3018 2.665688 6.096481 
1 1 1    7   21   20 o  109.498   4.0234  120.902   8.8038  118.177   12.618  123.487   12.290  108.275   5.8267  110.722   5.5498 -2.446991 8.046745 
1 1 1    7   21   21 o   49.252   3.4686   23.478   2.9998   22.527   3.4575   26.375   6.0328   47.380   3.6487   51.125   5.9001 -3.744694 6.937191 
1 1 1    7   21   22 o   99.946   2.7884  102.955   5.2963  109.773   6.6663   91.287   8.7213  104.625   3.1858   95.266   4.5773 9.358360 5.576838 
1 1 1    7   21   23 o  304.949   5.2171  952.153   27.488  958.131   31.789  934.431   54.731  308.211   5.1570  301.687   9.0708 6.523987 10.43427 
1 1 1    7   21   24 o   85.021   3.1509   71.969   4.8115   70.886   5.6525   74.818   9.1685   84.012   3.3641   86.030   5.3287 -2.018532 6.301722 
1 1 1    7   21   25 o   70.858   3.1853   52.746   3.9740   55.372   4.6951   46.113   7.4622   74.253   3.1616   67.463   5.5306 6.790009 6.370514 
1 1 1    7   21   26 o   20.735   3.9427   3.0414   1.5362   1.6532   1.7348   8.0842   3.3064   13.837   4.9432   27.634   6.1436 -13.79693 7.885381 
1 1 1    7   21   27 o   67.802   3.0822   46.354   3.7168   46.209   4.3536   46.745   7.1378   67.775   3.2118   67.828   5.2616 -0.5355072E-01 6.164467 
1 1 1    7   21   28 o   21.755   4.4717   4.5515   1.7501   4.3160   1.9506   5.5229   3.9625   20.219   4.8737   23.291   7.4988 -3.071865 8.943416 
1 1 1    7   21   29 o  100.822   3.9929  103.831   8.0259  115.643   11.593   92.956   11.123  106.400   5.4477   95.244   5.8391 11.15509 7.985728 
1 1 1    7   21   30 o   78.495   3.9251   62.698   6.1424   69.014   9.1187   57.452   8.3106   82.090   5.5541   74.901   5.5478 7.188759 7.850194 
1 1 1    7   21   31 o   83.375   3.4881   71.765   5.6609   74.825   7.3145   67.193   8.9393   85.833   4.2609   80.916   5.5238 4.917625 6.976228 
1 1 1    7   21   32 o   78.133   3.5630   62.135   5.5002   60.365   7.1945   64.626   8.5323   76.924   4.6764   79.341   5.3770 -2.416954 7.126043 
1 1 1    7   21   33 o   50.003   4.8891   25.630   4.8894   25.630   4.8894  ?   ?    50.003   4.8891  ?   ?       ?      ? 
1 1 1    7   21   34 o   50.949   5.1699   26.810   5.2680   26.810   5.2680  ?   ?    50.949   5.1699  ?   ?       ?      ? 
1 1 1    7   21   35 o   91.751   4.3475   86.390   7.9777   86.390   7.9777  ?   ?    91.751   4.3475  ?   ?       ?      ? 
1 1 1    7   21   36 o   17.529   4.9230   1.7851   2.6615   3.4829   3.7175   0.0000   3.8120   19.550   7.2110   15.508   6.7042 4.041685 9.846056 
1 1 1    7   21   37 o   37.752   4.7549   15.609   3.4922   14.054   4.9940   17.097   4.8853   35.395   7.3039   40.108   6.0901 -4.713009 9.509816 
1 1 1    7   21   38 o   30.365   5.7655   6.1245   3.6171   22.499   7.5963   1.3234   4.1133   43.542   9.0262   17.188   7.1759 26.35380 11.53108 
1 1 1    7   21   39 o   44.233   5.8995   22.925   4.6405   22.619   8.4980   23.055   5.5392   42.268   10.163   46.199   5.9950 -3.931183 11.79907 
1 1 1    7   21   40 o   26.573   5.6051   8.3204   3.3169   5.8054   4.7507   10.712   4.6332   22.979   8.1831   30.166   7.6620 -7.187204 11.21021 
1 1 1    7   21   41 o   18.924   7.2633   3.3492   3.8699   3.3492   3.8699  ?   ?    18.924   7.2633  ?   ?       ?      ? 
1 1 1    7   21   42 o   47.348   5.8954   24.671   5.5827   24.671   5.5827  ?   ?    47.348   5.8954  ?   ?       ?      ? 
1 1 1    7   21   43 o   19.193   7.6877   3.3625   4.4762   3.3625   4.4762  ?   ?    19.193   7.6877  ?   ?       ?      ? 
1 1 1    7   21   44 o   49.951   5.7606   27.861   5.7549   27.861   5.7549  ?   ?    49.951   5.7606  ?   ?       ?      ? 
1 1 1    7   21   45 o   33.571   8.3425   14.774   5.5837   14.774   5.5837  ?   ?    33.571   8.3425  ?   ?       ?      ? 
1 1 1    7   21   46 o   23.727   8.6554   7.7895   5.3431   7.7895   5.3431  ?   ?    23.727   8.6554  ?   ?       ?      ? 
1 1 1    7   21   47 o   30.509   8.9129   13.637   5.7765   13.637   5.7765  ?   ?    30.509   8.9129  ?   ?       ?      ? 
1 1 1    7   21   48 o   14.566   6.2319   1.1986   3.2319   1.1986   3.2319  ?   ?    14.566   6.2319  ?   ?       ?      ? 
1 1 1    7   22    0 o   49.369   3.0095   24.942   4.1425   24.942   4.1425   24.942   4.1425   49.369   4.2560   49.369   4.2560 -0.000000 0.000000 
1 1 1    7   22    1 o  389.444   4.8027  1536.35   36.534  1575.80   47.213  1477.48   57.676  395.997   5.9613  382.890   7.5317 13.10748 9.605383 
1 1 1    7   22    2 o  335.000   4.2662  1134.04   27.924  1158.11   36.059  1097.98   44.135  339.653   5.3082  330.347   6.6802 9.306122 8.532373 
1 1 1    7   22    3 o  196.010   3.0860  383.462   11.876  376.306   15.328  394.211   18.786  193.778   3.9550  198.242   4.7382 -4.464127 6.171923 
1 1 1    7   22    4 o  350.621   3.9286  1234.61   27.546  1212.95   38.931  1256.33   38.981  347.528   5.6012  353.713   5.5102 -6.184937 7.857211 
1 1 1    7   22    5 o  141.696   2.4895  201.114   7.0551  201.868   10.003  200.369   9.9522  141.960   3.5231  141.432   3.5184 0.5276642 4.979056 
1 1 1    7   22    6 o  213.470   2.8815  456.730   12.302  452.691   17.399  460.767   17.396  212.524   4.0934  214.416   4.0567 -1.891815 5.763062 
1 1 1    7   22    7 o  142.725   2.8414  207.508   7.9043  221.555   10.307  187.448   12.316  148.727   3.4650  136.724   4.5041 12.00237 5.682711 
1 1 1    7   22    8 o  200.339   3.1140  401.450   12.250  397.425   15.847  407.429   19.312  199.142   3.9787  201.535   4.7913 -2.393661 6.227935 
1 1 1    7   22    9 o  203.086   3.1380  415.306   12.475  422.407   16.146  404.787   19.650  205.308   3.9321  200.864   4.8915 4.443970 6.275994 
1 1 1    7   22   10 o   24.928   4.8671   6.3977   2.5764   4.3953   3.6489   8.3883   3.6382   21.538   7.2015   28.318   6.5492 -6.780012 9.734184 
1 1 1    7   22   11 f  135.208   2.7590  180.661   7.3333  170.245   9.4206  196.679   11.682  130.353   3.6135  140.063   4.1703 -9.710205 5.518072 
1 1 1    7   22   12 o  129.722   2.7721  167.513   7.0328  163.304   8.9925  174.142   11.285  127.668   3.5218  131.777   4.2819 -4.108253 5.544179 
1 1 1    7   22   13 o  369.476   4.5378  1368.95   32.894  1348.09   42.423  1400.41   52.088  366.183   5.7926  372.769   6.9866 -6.586304 9.075643 
1 1 1    7   22   14 o  220.388   3.2705  485.467   14.131  477.744   18.194  497.211   22.435  218.261   4.1680  222.516   5.0412 -4.255341 6.541078 
1 1 1    7   22   15 f  146.588   3.9901  215.648   10.742  215.018   12.852  217.107   19.564  146.392   4.3897  146.784   6.6643 -0.3921967 7.980111 
1 1 1    7   22   16 o  158.326   3.1251  251.599   9.8932  257.608   13.975  245.562   14.007  160.229   4.3610  156.424   4.4773 3.805389 6.250160 
1 1 1    7   22   17 o  265.943   3.5939  707.601   18.734  695.617   24.104  725.882   29.772  263.232   4.5786  268.655   5.5410 -5.422821 7.187883 
1 1 1    7   22   18 o   69.107   2.8535   47.272   3.8098   45.512   4.7629   50.399   6.3483   67.373   3.5348   70.841   4.4806 -3.468269 5.707067 
1 1 1    7   22   19 o  196.380   3.1031  386.407   11.924  382.281   15.314  392.762   19.005  195.147   3.9237  197.614   4.8086 -2.467804 6.206297 
1 1 1    7   22   20 o   54.506   4.0101   30.174   4.3285   31.805   5.8304   28.172   6.4610   56.196   5.1876   52.816   6.1166 3.379864 8.020157 
1 1 1    7   22   21 o   87.445   3.7113   79.790   6.1535   67.525   10.022   87.213   7.7962   81.735   6.1306   93.155   4.1845 -11.41943 7.422534 
1 1 1    7   22   22 o   30.067   5.3755   9.5442   3.2440   10.729   4.6611   8.4310   4.5178   31.838   7.4455   28.297   7.7555 3.540688 10.75093 
1 1 1    7   22   23 o   99.314   3.2614  101.830   5.7037  104.661   6.6964   94.348   10.886  102.090   3.2797   96.538   5.6383 5.552811 6.522745 
1 1 1    7   22   24 o  197.410   4.1131  412.067   13.847  429.048   16.065  363.010   27.306  206.450   3.8909  188.370   7.2479 18.08020 8.226200 
1 1 1    7   22   25 o   54.116   3.3064   30.167   3.2374   30.957   3.8633   28.303   5.9326   55.464   3.4827   52.768   5.6214 2.696812 6.612845 
1 1 1    7   22   26 o   64.499   3.1958   41.384   3.9126   39.914   4.7883   44.339   6.7872   62.914   3.8054   66.084   5.1353 -3.170750 6.391587 
1 1 1    7   22   27 o   54.734   3.4393   31.096   3.5477   32.630   4.4069   28.271   5.9803   56.846   3.8762   52.621   5.6824 4.224522 6.878586 
1 1 1    7   22   28 o   37.831   4.8103   14.123   3.4619   21.991   5.6225   9.3194   4.3935   46.280   6.0744   29.381   7.4604 16.89869 9.620560 
1 1 1    7   22   29 o   73.063   2.7390   50.680   3.6653   46.257   4.3030   62.372   6.9967   67.750   3.1757   78.377   4.4635 -10.62662 5.477966 
1 1 1    7   22   30 o   61.834   3.6027   39.954   4.3284   43.838   5.6804   34.577   6.6840   65.686   4.3239   57.983   5.7638 7.702892 7.205359 
1 1 1    7   22   31 o   73.259   4.5640   54.685   6.6871   54.685   6.6871  ?   ?    73.259   4.5640  ?   ?       ?      ? 
1 1 1    7   22   32 o   71.447   4.7141   52.196   6.7361   52.196   6.7361  ?   ?    71.447   4.7141  ?   ?       ?      ? 
1 1 1    7   22   33 o   41.593   5.8555   18.020   4.8709   18.020   4.8709  ?   ?    41.593   5.8555  ?   ?       ?      ? 
1 1 1    7   22   34 o   35.464   6.8798   13.748   4.7055   13.748   4.7055  ?   ?    35.464   6.8798  ?   ?       ?      ? 
1 1 1    7   22   35 o   35.525   4.5959   13.800   3.1182   19.655   4.5199   8.4829   4.3074   43.505   5.1947   27.545   7.5831 15.96005 9.191744 
1 1 1    7   22   36 o  106.579   3.6286  119.388   7.4567  121.700   9.4445  115.561   12.150  108.597   4.3484  104.560   5.8101 4.036942 7.257158 
1 1 1    7   22   37 o   40.948   6.2555   20.421   4.7660   16.700   8.3834   22.198   5.7933   36.451   10.766   45.445   6.3740 -8.993824 12.51110 
1 1 1    7   22   38 o   58.321   5.0912   37.813   5.6913   37.708   9.4192   37.873   7.1425   57.379   8.2079   59.264   6.0260 -1.885334 10.18244 
1 1 1    7   22   39 o   26.903   6.5091   7.4297   3.7492   12.067   7.6166   5.9467   4.3071   30.763   10.405   23.043   7.8241 7.719376 13.01811 
1 1 1    7   22   40 o   52.570   4.0916   29.991   4.2591   29.383   5.6247   30.808   6.5207   52.236   5.3840   52.905   6.1626 -0.6693840 8.183217 
1 1 1    7   22   41 o   45.030   6.1226   22.369   5.5140   22.369   5.5140  ?   ?    45.030   6.1226  ?   ?       ?      ? 
1 1 1    7   22   42 o   18.543   8.4713  -1.0903   7.0728  -1.0903   7.0728  ?   ?    18.543   8.4713  ?   ?       ?      ? 
1 1 1    7   22   43 o   38.302   7.4265   17.800   5.4860   17.800   5.4860  ?   ?    38.302   7.4265  ?   ?       ?      ? 
1 1 1    7   22   44 o   15.885   7.2758  -1.3644   5.2558  -1.3644   5.2558  ?   ?    15.885   7.2758  ?   ?       ?      ? 
1 1 1    7   22   45 o   23.367   8.8088   7.3846   5.6081   7.3846   5.6081  ?   ?    23.367   8.8088  ?   ?       ?      ? 
1 1 1    7   22   46 o   15.104   6.6797   0.3828   3.9816   0.3828   3.9816  ?   ?    15.104   6.6797  ?   ?       ?      ? 
1 1 1    7   22   47 o   15.533   6.3761   2.0954   3.1727   2.0954   3.1727  ?   ?    15.533   6.3761  ?   ?       ?      ? 
1 1 1    7   22   48 o   28.688   7.4329   11.135   4.2983   11.135   4.2983  ?   ?    28.688   7.4329  ?   ?       ?      ? 
1 1 1    7   23    0 o  232.471   3.7027  542.248   24.319  542.248   24.319  542.248   24.319  232.471   5.2365  232.471   5.2365 -0.000000 0.000000 
1 1 1    7   23    1 o   67.136   3.2571   45.272   4.3652   46.634   6.0492   43.791   6.3053   68.198   4.4350   66.073   4.7715 2.125336 6.514289 
1 1 1    7   23    2 o  188.957   2.7374  357.822   10.341  346.071   14.597  369.665   14.653  185.836   3.9273  192.078   3.8143 -6.241745 5.474758 
1 1 1    7   23    3 o   84.063   2.8056   71.193   4.5946   72.536   5.8973   69.117   7.3290   85.099   3.4650   83.027   4.4136 2.071747 5.611231 
1 1 1    7   23    4 o   81.817   2.8119   68.306   4.4800   73.417   5.8464   61.035   6.9728   85.616   3.4143   78.019   4.4687 7.596863 5.623756 
1 1 1    7   23    5 o   85.657   2.4616   73.533   4.2148   71.291   5.9916   75.729   5.9302   84.361   3.5512   86.953   3.4100 -2.592430 4.923296 
1 1 1    7   23    6 o   94.825   2.4952   90.078   4.7320   89.420   6.7090   90.730   6.6752   94.479   3.5505   95.171   3.5070 -0.6916809 4.990472 
1 1 1    7   23    7 o   73.044   2.6472   53.591   3.8518   59.197   5.4549   48.016   5.4397   76.870   3.5481   69.218   3.9294 7.652748 5.294309 
1 1 1    7   23    8 o  159.979   2.5912  256.434   8.2899  261.126   11.755  251.792   11.692  161.437   3.6408  158.521   3.6880 2.915848 5.182338 
1 1 1    7   23    9 o   66.429   2.6660   44.221   3.5406   45.923   5.0348   42.557   4.9801   67.695   3.7188   65.163   3.8212 2.531479 5.332067 
1 1 1    7   23   10 o  106.885   2.9996  114.653   6.4073  111.453   9.1553  117.726   8.9701  105.415   4.3425  108.355   4.1392 -2.940559 5.999196 
1 1 1    7   23   11 o  244.091   3.4438  593.923   16.511  576.878   21.284  619.685   26.166  239.802   4.4378  248.380   5.2674 -8.577530 6.887599 
1 1 1    7   23   12 o   29.302   4.9467   8.8807   2.8175   8.3753   3.6278   9.6488   4.4725   28.282   6.5391   30.323   7.4243 -2.040253 9.893435 
1 1 1    7   23   13 o   66.480   3.0261   44.392   3.9046   44.571   4.9618   44.102   6.3279   66.682   3.7205   66.279   4.7737 0.4025040 6.052277 
1 1 1    7   23   14 o  110.117   4.0094  132.259   7.1532  140.909   8.1853  104.303   14.715  118.579   3.4514  101.655   7.2379 16.92459 8.018736 
1 1 1    7   23   15 o  140.921   3.1394  199.326   8.8470  197.533   12.571  201.087   12.453  140.288   4.4803  141.554   4.3988 -1.265732 6.278726 
1 1 1    7   23   16 o  151.128   2.8438  226.352   8.4467  215.018   10.859  243.715   13.441  146.432   3.7079  155.823   4.3128 -9.390137 5.687570 
1 1 1    7   23   17 o  141.291   2.8203  198.978   7.7976  193.833   9.9806  207.038   12.492  139.013   3.5898  143.569   4.3507 -4.555649 5.640517 
1 1 1    7   23   18 o   63.070   3.3361   38.476   3.8903   36.196   4.6222   44.016   7.2043   60.048   3.8488   66.091   5.4503 -6.043213 6.672219 
1 1 1    7   23   19 o   97.655   2.7259   95.571   5.1766   94.986   6.5822   96.519   8.3809   97.310   3.3821   98.001   4.2759 -0.6913834 5.451826 
1 1 1    7   23   20 o   99.709   3.2580  101.108   5.6923  102.280   6.6350   97.839   11.079  100.970   3.2856   98.447   5.6270 2.523415 6.516048 
1 1 1    7   23   21 o  141.840   3.6424  204.979   9.7119  208.824   11.924  197.400   16.740  144.070   4.1382  139.611   5.9953 4.459290 7.284751 
1 1 1    7   23   22 o  155.659   3.7124  239.008   11.133  224.092   13.801  266.799   18.838  149.063   4.6292  162.255   5.8051 -13.19250 7.424868 
1 1 1    7   23   23 o  152.615   4.4036  238.306   13.347  208.592   19.016  267.160   18.739  143.001   6.6490  162.228   5.7755 -19.22717 8.807160 
1 1 1    7   23   24 o  201.876   4.8698  417.819   19.659  417.747   28.062  417.888   27.548  201.812   6.9526  201.941   6.8208 -0.1290741 9.739663 
1 1 1    7   23   25 o  112.374   3.4497  127.898   7.3052  127.624   8.9434  128.447   12.663  112.452   3.9765  112.296   5.6383 0.1559982 6.899477 
1 1 1    7   23   26 o   38.391   4.1648   15.911   2.7718   16.791   3.3147   13.866   5.0541   40.756   4.0665   36.025   7.2695 4.731609 8.329561 
1 1 1    7   23   27 o   21.026   5.2303   4.1175   2.7372   3.8690   3.9053   4.3575   3.8377   20.702   7.4146   21.349   7.3788 -0.6465263 10.46053 
1 1 1    7   23   28 o   14.572   4.0751   1.3932   1.3906   1.5205   1.5067   0.6617   3.6117   13.066   4.6129   16.078   6.7190 -3.012267 8.150129 
1 1 1    7   23   29 o   21.548   4.4017   4.6995   1.7475   4.6352   1.9629   4.9453   3.8371   20.920   4.7920   22.176   7.3849 -1.255486 8.803391 
1 1 1    7   23   30 o  133.050   3.1690  178.628   8.4328  178.628   8.4328  ?   ?   133.050   3.1690  ?   ?       ?      ? 
1 1 1    7   23   31 o  108.522   4.4520  120.095   9.6629  120.095   9.6629  ?   ?   108.522   4.4520  ?   ?       ?      ? 
1 1 1    7   23   32 o   32.060   7.4331   11.349   4.6773   11.349   4.6773  ?   ?    32.060   7.4331  ?   ?       ?      ? 
1 1 1    7   23   33 o   85.373   3.5996   75.540   6.0501   76.517   7.9269   74.178   9.3637   86.295   4.5929   84.451   5.5439 1.844315 7.199288 
1 1 1    7   23   34 o   23.415   5.3874   5.7551   2.9478   7.4252   4.2162   4.1580   4.1229   25.887   7.6312   20.944   7.6067 4.943310 10.77489 
1 1 1    7   23   35 o   54.169   4.1100   31.440   4.3754   35.835   5.9953   26.430   6.4002   58.605   5.1149   49.732   6.4347 8.873569 8.219976 
1 1 1    7   23   36 o   40.426   6.1968   19.144   4.4212   18.080   8.6487   19.521   5.1442   38.007   10.843   42.846   6.0031 -4.838333 12.39365 
1 1 1    7   23   37 o   19.980   5.8333   2.7723   3.4819   0.4880   7.1778   3.4753   3.9818   20.457   9.0181   19.502   7.4017 0.9547043 11.66664 
1 1 1    7   23   38 o   68.883   4.5264   48.594   5.9703   64.090   10.454   41.092   7.2731   76.062   6.8717   61.704   5.8936 14.35830 9.052861 
1 1 1    7   23   39 o   19.475   5.2006   3.6237   2.7927   4.4697   3.9234   2.7549   3.9761   20.588   7.4260   18.362   7.2829 2.226202 10.40122 
1 1 1    7   23   40 o   24.340   8.2739   6.9956   4.8166   6.9956   4.8166  ?   ?    24.340   8.2739  ?   ?       ?      ? 
1 1 1    7   23   41 o   15.530   5.1478  -2.7867   3.0243   1.0831   6.9375  -3.6947   3.3604   19.822   8.7853   11.238   5.3683 8.583348 10.29560 
1 1 1    7   23   42 o   27.079   5.9099   9.7673   3.5591   7.2197   6.4949   10.861   4.2548   24.219   9.3843   29.938   7.1864 -5.718678 11.81986 
1 1 1    7   23   43 o   19.456   8.3672   2.4764   5.8791   2.4764   5.8791  ?   ?    19.456   8.3672  ?   ?       ?      ? 
1 1 1    7   23   44 o   34.003   7.6391   14.655   5.0678   14.655   5.0678  ?   ?    34.003   7.6391  ?   ?       ?      ? 
1 1 1    7   23   45 o   20.308   7.6024   4.9926   4.1626   4.9926   4.1626  ?   ?    20.308   7.6024  ?   ?       ?      ? 
1 1 1    7   23   46 o   28.159   8.1043   11.137   4.8109   11.137   4.8109  ?   ?    28.159   8.1043  ?   ?       ?      ? 
1 1 1    7   23   47 o   19.501   7.4402   4.7502   4.0410   4.7502   4.0410  ?   ?    19.501   7.4402  ?   ?       ?      ? 
1 1 1    7   24    0 o   77.505   2.5497   60.516   5.5634   60.516   5.5634   60.516   5.5634   77.505   3.6058   77.505   3.6058 -0.000000 0.000000 
1 1 1    7   24    1 o   89.606   2.7975   80.462   4.9503   80.562   7.6321   80.390   6.5040   89.638   4.2572   89.575   3.6305 0.6333160E-01 5.595029 
1 1 1    7   24    2 o  100.055   2.7947  100.531   5.4735   99.400   8.6562  101.284   7.0653   99.561   4.3472  100.549   3.5134 -0.9875183 5.589402 
1 1 1    7   24    3 o  251.097   3.5329  630.315   17.398  645.518   27.591  620.280   22.416  253.514   5.4418  248.680   4.5070 4.834488 7.065826 
1 1 1    7   24    4 o  125.433   2.7558  157.005   6.8242  153.549   8.9156  161.895   10.604  123.794   3.6010  127.072   4.1726 -3.277634 5.511618 
1 1 1    7   24    5 o  196.524   3.1241  388.025   12.007  390.533   15.466  384.220   19.047  197.387   3.9177  195.660   4.8675 1.726608 6.248267 
1 1 1    7   24    6 o  289.233   3.4544  839.684   19.982  835.650   28.283  843.705   28.235  288.536   4.9012  289.930   4.8693 -1.394318 6.908797 
1 1 1    7   24    7 o   36.031   3.8814   13.081   2.7872   12.509   4.0596   13.591   3.8336   35.275   5.7542   36.787   5.2106 -1.512081 7.762815 
1 1 1    7   24    8 o  407.411   4.4017  1670.42   35.860  1704.63   50.701  1636.18   50.728  411.612   6.1588  403.210   6.2905 8.402222 8.803475 
1 1 1    7   24    9 o  184.880   2.7564  342.663   10.192  340.081   14.395  345.258   14.432  184.181   3.9077  185.580   3.8885 -1.399063 5.512767 
1 1 1    7   24   10 o  363.731   4.0726  1330.77   29.615  1373.92   41.898  1287.68   41.866  369.657   5.6672  357.804   5.8504 11.85257 8.145179 
1 1 1    7   24   11 o   58.749   2.9477   34.688   3.4562   36.807   4.8480   32.498   4.9286   60.583   4.0011   56.914   4.3299 3.669590 5.895467 
1 1 1    7   24   12 o  138.606   2.8193  191.423   7.6495  186.812   9.8007  198.608   12.236  136.522   3.5894  140.690   4.3486 -4.168350 5.638679 
1 1 1    7   24   13 o  139.960   3.6625  191.214   8.6219  186.622   9.7690  207.391   18.338  136.449   3.5798  143.472   6.3906 -7.022995 7.324952 
1 1 1    7   24   14 o  141.261   3.7126  187.643   9.8005  166.933   11.659  237.510   18.092  128.939   4.5212  153.582   5.8901 -24.64268 7.425237 
1 1 1    7   24   15 o  116.480   2.7683  135.318   6.3245  132.027   8.1348  140.346   10.056  114.737   3.5450  118.222   4.2530 -3.484772 5.536695 
1 1 1    7   24   16 o   91.853   2.8231   85.352   5.0376   87.543   6.4491   81.923   8.0685   93.423   3.4516   90.282   4.4685 3.140900 5.646294 
1 1 1    7   24   17 o  150.236   2.8698  226.565   8.4251  226.072   10.815  227.327   13.438  150.098   3.6025  150.374   4.4681 -0.2765961 5.739539 
1 1 1    7   24   18 o   88.923   3.2744   79.786   5.2469   80.092   6.2052   79.019   9.8281   89.341   3.4727   88.506   5.5522 0.8355484 6.548831 
1 1 1    7   24   19 o  196.331   3.1299  386.898   12.041  382.921   15.509  392.933   19.106  195.184   3.9728  197.477   4.8376 -2.292404 6.259806 
1 1 1    7   24   20 o   91.688   2.8452   84.302   5.1998   81.424   7.0230   87.794   7.7360   89.978   3.9026   93.398   4.1414 -3.419868 5.690492 
1 1 1    7   24   21 o  167.599   3.9046  288.220   12.261  295.796   15.041  273.213   21.169  171.308   4.3899  163.889   6.4584 7.418961 7.809147 
1 1 1    7   24   22 o   14.475   4.1799   0.9323   1.7297   1.0513   2.0058   0.5872   3.4160   13.243   5.1978   15.707   6.5473 -2.464406 8.359700 
1 1 1    7   24   23 o  119.064   3.4398  143.851   7.7465  144.392   9.5333  142.798   13.290  119.645   3.9840  118.483   5.6085 1.161980 6.879541 
1 1 1    7   24   24 o   16.576   4.8284   0.9239   2.6108  -1.3186   4.3976   2.1446   3.2445   15.797   6.9988   17.355   6.6535 -1.557775 9.656737 
1 1 1    7   24   25 o  145.914   3.7298  216.889   10.487  216.899   13.183  216.873   17.305  146.280   4.5062  145.548   5.9448 0.7320404 7.459676 
1 1 1    7   24   26 o   38.874   4.0762   15.529   3.1569   16.368   4.3615   14.607   4.5752   40.029   5.4479   37.719   6.0648 2.309868 8.152390 
1 1 1    7   24   27 o   93.711   3.4534   87.415   6.3459   79.836   8.0793   99.621   10.253   88.639   4.5574   98.783   5.1897 -10.14337 6.906739 
1 1 1    7   24   28 o   30.725   4.1866   9.5820   2.5727   9.5820   2.5727  ?   ?    30.725   4.1866  ?   ?       ?      ? 
1 1 1    7   24   29 o   17.877   5.1223   3.3527   1.9261   3.3527   1.9261  ?   ?    17.877   5.1223  ?   ?       ?      ? 
1 1 1    7   24   30 o   15.718   4.9269   2.5158   1.7206   2.5158   1.7206  ?   ?    15.718   4.9269  ?   ?       ?      ? 
1 1 1    7   24   31 o   58.976   3.4600   35.277   4.0811   35.277   4.0811  ?   ?    58.976   3.4600  ?   ?       ?      ? 
1 1 1    7   24   32 o   21.108   5.3614   3.9137   2.9430   6.1578   4.3962   2.0912   3.9618   24.080   7.9046   18.136   7.2455 5.944012 10.72289 
1 1 1    7   24   33 o   45.514   4.0400   21.786   3.6552   23.296   5.0324   20.100   5.3180   47.327   5.3166   43.702   6.0844 3.625408 8.080050 
1 1 1    7   24   34 o   76.046   4.4956   60.199   6.6097   67.168   11.060   56.328   8.2439   78.889   7.0098   73.203   5.6308 5.685806 8.991275 
1 1 1    7   24   35 o   53.774   5.1061   30.717   5.2283   34.171   9.0346   28.978   6.4108   55.380   8.1570   52.168   6.1444 3.211662 10.21222 
1 1 1    7   24   36 o   27.722   6.4114   6.0575   3.6818   16.539   7.9192   3.1671   4.1586   36.127   10.398   19.317   7.5041 16.81002 12.82284 
1 1 1    7   24   37 f   76.167   3.6618   63.029   5.3822   69.203   7.0123   54.177   8.3966   81.495   4.3023   70.838   5.9267 10.65740 7.323583 
1 1 1    7   24   38 o   48.064   4.4152   25.195   4.2022   20.921   5.7857   29.968   6.1136   43.481   6.6532   52.648   5.8062 -9.167011 8.830423 
1 1 1    7   24   39 o   42.747   4.3635   20.125   3.7304   20.355   5.3006   19.900   5.2510   42.993   6.1644   42.502   6.1774 0.4915466 8.726988 
1 1 1    7   24   40 o   52.814   4.6567   31.142   4.8924   34.160   7.4016   28.800   6.5199   54.928   6.7376   50.700   6.4299 4.227821 9.313396 
1 1 1    7   24   41 o   27.309   7.4098   0.0000   0.0000  ?   ?    9.1156   4.1497  ?   ?    27.309   7.4098      ?      ? 
1 1 1    7   24   42 o   33.577   5.4747   14.015   3.6200   16.365   5.1937   11.794   5.0482   36.765   7.3231   30.390   8.1401 6.374304 10.94941 
1 1 1    7   24   43 o   38.267   4.7758   17.405   3.5409   20.307   5.0507   14.600   4.9657   42.247   5.9776   34.287   7.4498 7.959476 9.551519 
1 1 1    7   24   44 o   15.505   6.8890   0.4147   4.3009   0.4147   4.3009  ?   ?    15.505   6.8890  ?   ?       ?      ? 
1 1 1    7   24   45 o   23.417   8.1453   7.4597   4.6828   7.4597   4.6828  ?   ?    23.417   8.1453  ?   ?       ?      ? 
1 1 1    7   24   46 o   14.175   6.5033  -0.8203   4.2184  -0.8203   4.2184  ?   ?    14.175   6.5033  ?   ?       ?      ? 
1 1 1    7   24   47 o   18.691   7.2265   4.3690   3.8471   4.3690   3.8471  ?   ?    18.691   7.2265  ?   ?       ?      ? 
1 1 1    7   25    0 o  140.924   2.5341  199.186   10.086  199.186   10.086  199.186   10.086  140.924   3.5837  140.924   3.5837 -0.000000 0.000000 
1 1 1    7   25    1 o   35.114   4.0348   12.645   2.7505   11.022   3.9038   14.244   3.8759   32.568   6.2161   37.661   5.1459 -5.092724 8.069673 
1 1 1    7   25    2 o  301.743   3.5595  914.221   21.481  916.298   30.374  912.143   30.384  302.087   5.0273  301.398   5.0404 0.6890259 7.119006 
1 1 1    7   25    3 o  129.067   2.7982  166.137   7.0981  171.615   11.203  162.463   9.1745  130.807   4.2824  127.327   3.6027 3.480034 5.596313 
1 1 1    7   25    4 o  256.610   3.6019  660.629   18.122  664.643   28.641  657.949   23.402  257.153   5.5689  256.067   4.5695 1.086304 7.203700 
1 1 1    7   25    5 o  198.826   3.4799  396.943   13.836  393.334   19.644  400.497   19.493  197.922   4.9624  199.729   4.8798 -1.807404 6.959751 
1 1 1    7   25    6 o  163.407   2.9340  266.348   9.4210  260.283   12.170  275.419   14.883  161.139   3.7761  165.675   4.4915 -4.536331 5.867953 
1 1 1    7   25    7 o  232.133   3.0414  540.565   14.120  533.365   19.920  547.836   20.017  230.576   4.3196  233.689   4.2828 -3.113266 6.082879 
1 1 1    7   25    8 o   62.267   2.8769   38.887   3.5821   39.822   5.0770   37.960   5.0548   63.014   4.0285   61.520   4.1082 1.494324 5.753787 
1 1 1    7   25    9 o  113.659   2.4993  129.686   5.6649  118.004   7.9942  141.470   8.0288  108.498   3.6840  118.820   3.3785 -10.32214 4.998667 
1 1 1    7   25   10 o  134.214   2.5425  180.578   6.8174  169.735   9.5770  191.718   9.7069  130.122   3.6800  138.307   3.5092 -8.185501 5.084960 
1 1 1    7   25   11 f  227.573   3.0135  519.710   13.713  505.358   19.344  534.208   19.442  224.406   4.3100  230.741   4.2130 -6.334839 6.027051 
1 1 1    7   25   12 o  260.387   3.2323  681.359   16.821  709.812   23.749  652.717   23.827  265.871   4.4662  254.904   4.6738 10.96732 6.464624 
1 1 1    7   25   13 o  112.924   3.1568  127.593   7.1131  120.515   9.6669  135.951   10.504  109.529   4.4129  116.320   4.5152 -6.790779 6.313555 
1 1 1    7   25   14 f  212.024   4.1105  450.279   15.064  459.692   30.329  447.196   17.357  213.033   7.1184  211.016   4.1126 2.017029 8.221002 
1 1 1    7   25   15 o  141.394   2.8246  200.742   7.8148  200.641   10.060  200.897   12.409  141.411   3.5572  141.377   4.3886 0.3314209E-01 5.649165 
1 1 1    7   25   16 o  240.799   3.4276  578.886   16.202  559.826   20.842  607.997   25.757  235.964   4.4163  245.634   5.2431 -9.669922 6.855173 
1 1 1    7   25   17 o   46.731   3.4671   21.728   3.2203   19.335   4.2838   24.838   4.8831   43.809   4.8891   49.652   4.9174 -5.842331 6.934264 
1 1 1    7   25   18 o   48.026   3.3866   23.120   3.2325   22.129   4.2995   24.409   4.9025   46.865   4.5871   49.187   4.9836 -2.321777 6.773272 
1 1 1    7   25   19 o   36.473   3.8823   13.392   2.7980   13.030   3.6614   13.900   4.3380   35.913   5.0975   37.032   5.8572 -1.118416 7.764689 
1 1 1    7   25   20 o   43.144   3.4721   18.259   2.9348   16.246   3.7222   21.567   4.7716   40.118   4.6390   46.171   5.1673 -6.052826 6.944182 
1 1 1    7   25   21 o   51.214   3.4756   26.653   3.2099   26.791   3.8007   26.310   5.9943   51.582   3.6842   50.846   5.8946 0.7361488 6.951224 
1 1 1    7   25   22 o  171.794   3.9551  303.895   12.770  311.241   15.706  289.570   21.933  175.430   4.4766  168.159   6.5215 7.270645 7.910128 
1 1 1    7   25   23 o   54.318   3.7213   33.437   3.4013   37.550   4.0287   23.232   6.3462   61.076   3.2981   47.559   6.6719 13.51699 7.442542 
1 1 1    7   25   24 f   85.390   3.0728   71.324   4.7733   67.962   5.6172   80.058   9.0545   82.106   3.4207   88.674   5.1055 -6.568672 6.145510 
1 1 1    7   25   25 o   27.087   4.1970   8.2218   2.1102   9.1945   2.5438   6.0751   3.7789   30.128   4.2216   24.045   7.2552 6.083593 8.393983 
1 1 1    7   25   26 o  119.384   4.3779  144.693   10.453  144.693   10.453  ?   ?   119.384   4.3779  ?   ?       ?      ? 
1 1 1    7   25   27 o   74.965   4.3714   57.120   6.5541   57.120   6.5541  ?   ?    74.965   4.3714  ?   ?       ?      ? 
1 1 1    7   25   28 o   39.633   6.4173   16.295   5.0868   16.295   5.0868  ?   ?    39.633   6.4173  ?   ?       ?      ? 
1 1 1    7   25   29 o  118.579   3.3226  142.153   7.8799  142.153   7.8799  ?   ?   118.579   3.3226  ?   ?       ?      ? 
1 1 1    7   25   30 o   18.336   4.3528   3.4020   1.7110   3.7237   1.9190   2.1543   3.7789   18.695   5.0239   17.978   7.1096 0.7161694 8.705532 
1 1 1    7   25   31 o   16.806   4.3196   2.5943   1.6753   2.9406   1.8610   1.1146   3.8468   16.790   5.0965   16.822   6.9758 -0.3137207E-01 8.639216 
1 1 1    7   25   32 o   14.132   3.7630  -0.0765   1.4401  -1.4678   1.6659   4.0365   2.8643   8.5753   3.9934   19.690   6.3792 -11.11431 7.526027 
1 1 1    7   25   33 o   21.076   5.9313   2.0760   2.7856   7.3849   7.3507   1.1858   3.0101   26.860   10.093   15.293   6.2328 11.56708 11.86255 
1 1 1    7   25   34 o   51.184   5.0955   25.999   4.9487   37.413   8.8947   20.882   5.9555   58.352   7.6216   44.016   6.7651 14.33577 10.19100 
1 1 1    7   25   35 f   47.195   5.6103   24.296   4.8755   28.616   8.6291   22.270   5.9090   49.090   9.1302   45.299   6.5222 3.790726 11.22051 
1 1 1    7   25   36 o   16.126   4.7879   0.5282   2.4873   2.9564   4.3646  -0.6397   3.0270   19.196   7.6251   13.056   5.7927 6.140301 9.575895 
1 1 1    7   25   37 o   25.934   5.6797   7.8273   3.2446   9.0610   4.8147   6.8009   4.3916   27.588   8.1620   24.280   7.9004 3.308073 11.35939 
1 1 1    7   25   38 o   20.142   5.3685   3.6916   3.3147  -2.0904   5.7423   6.5810   4.0594   16.579   7.5987   23.705   7.5857 -7.125208 10.73694 
1 1 1    7   25   39 o   37.718   9.2748   18.216   6.9571   18.216   6.9571  ?   ?    37.718   9.2748  ?   ?       ?      ? 
1 1 1    7   25   40 o   28.128   7.8812   0.0000   0.0000  ?   ?    9.8314   4.6096  ?   ?    28.128   7.8812      ?      ? 
1 1 1    7   25   41 o   19.315   5.1079   3.9189   2.8258   0.7998   4.6965   5.6887   3.5378   16.807   7.3540   21.824   7.0910 -5.017448 10.21581 
1 1 1    7   25   42 o   27.236   5.7950   9.5971   3.4085   10.024   4.9666   9.2172   4.6864   27.724   8.3078   26.748   8.0813 0.9766865 11.58994 
1 1 1    7   25   43 o   10.623   3.5753  -2.8249   2.0268  -2.2487   3.2035  -3.2096   2.6173   11.614   5.4459   9.6326   4.6338 1.981608 7.150511 
1 1 1    7   25   44 o   9.6570   4.7312  -5.1182   3.0910  -5.1182   3.0910  ?   ?    9.6570   4.7312  ?   ?       ?      ? 
1 1 1    7   25   45 o   31.233   7.6783   13.080   4.2921   10.977   4.5533   29.854   12.858   28.178   7.8127   34.288   13.221 -6.110058 15.35653 
1 1 1    7   25   46 o   27.076   7.7154   11.450   5.3283   8.6971   5.9149   23.300   12.272   23.734   9.0172   30.418   12.522 -6.683268 15.43083 
1 1 1    7   26    0 o  300.396   3.5429  905.120   30.083  905.120   30.083  905.120   30.083  300.396   5.0104  300.396   5.0104 -0.000000 0.000000 
1 1 1    7   26    1 o   40.040   3.5957   16.112   2.8763   17.055   4.0825   15.183   4.0531   41.208   4.9535   38.872   5.2134 2.336212 7.191382 
1 1 1    7   26    2 o  198.316   2.8260  394.425   11.207  404.490   15.881  384.442   15.816  200.842   3.9537  195.790   4.0391 5.052109 5.652040 
1 1 1    7   26    3 o  225.241   2.9956  508.928   13.491  492.566   18.986  525.613   19.173  221.577   4.2843  228.906   4.1879 -7.328735 5.991147 
1 1 1    7   26    4 o   93.205   2.6148   87.049   4.8722   90.622   6.9613   83.618   6.8215   95.081   3.6607   91.329   3.7346 3.752678 5.229535 
1 1 1    7   26    5 o   77.757   3.1238   60.596   4.6969   60.983   7.7076   60.367   5.9239   77.920   4.9458   77.594   3.8172 0.3261337 6.247591 
1 1 1    7   26    6 o  136.897   3.1559  188.107   8.6388  189.061   12.108  187.119   12.329  137.256   4.4107  136.538   4.5150 0.7182617 6.311846 
1 1 1    7   26    7 o  172.518   3.2744  298.770   11.296  306.028   16.071  291.681   15.882  174.593   4.6023  170.443   4.6590 4.150101 6.548862 
1 1 1    7   26    8 o  122.133   2.8417  151.012   6.7681  156.293   8.7430  143.113   10.691  124.869   3.5009  119.398   4.4773 5.471100 5.683479 
1 1 1    7   26    9 o   30.747   4.7946   9.9364   2.8782   8.4202   4.0632   11.463   4.0777   28.318   7.1648   33.175   6.3731 -4.857086 9.589113 
1 1 1    7   26   10 o  147.992   2.5994  219.698   7.6931  215.885   10.861  223.537   10.899  146.700   3.7017  149.283   3.6504 -2.583542 5.198826 
1 1 1    7   26   11 f   96.047   2.4984   92.575   4.7966   93.892   6.7008   91.191   6.8691   96.754   3.4628   95.340   3.6024 1.413879 4.996822 
1 1 1    7   26   12 o  131.429   2.9323  174.279   7.4932  176.898   9.5777  170.147   12.031  132.779   3.6066  130.080   4.6244 2.699081 5.864570 
1 1 1    7   26   13 o  175.619   3.8866   0.0000   0.0000  ?   ?   309.669   13.651  ?   ?   175.619   3.8866      ?      ? 
1 1 1    7   26   14 o  183.571   3.3843  339.077   12.423  330.937   17.429  347.483   17.712  181.327   4.8060  185.815   4.7660 -4.487473 6.768504 
1 1 1    7   26   15 f  163.431   3.2163  268.645   10.505  254.502   14.677  283.501   15.042  159.008   4.6152  167.854   4.4808 -8.846161 6.432536 
1 1 1    7   26   16 f   15.250   4.3787   0.1614   2.2318   2.6785   3.2563  -2.0682   3.0647   18.268   6.7467   12.232   5.5832 6.035775 8.757346 
1 1 1    7   26   17 o   25.439   4.2099   6.4543   2.3672   11.336   3.4464   2.0941   3.2571   33.497   5.1442   17.381   6.6656 16.11663 8.419847 
1 1 1    7   26   18 o   23.957   4.6623   5.9229   2.3043   4.9656   3.0856   7.1300   3.4648   21.946   6.5427   25.968   6.6439 -4.021576 9.324584 
1 1 1    7   26   19 f   56.872   2.9089   32.689   3.2348   33.007   4.1704   32.209   5.1251   57.270   3.6410   56.475   4.5376 0.7954712 5.817744 
1 1 1    7   26   20 o   75.028   3.3078   57.492   4.4792   58.226   5.3172   55.696   8.3127   76.055   3.4956   74.000   5.6166 2.054771 6.615590 
1 1 1    7   26   21 o  109.717   3.3112  121.467   6.4301  120.949   7.5093  122.891   12.449  109.602   3.4257  109.832   5.6675 -0.2296753 6.622388 
1 1 1    7   26   22 o  114.048   3.5966  136.327   7.6356  144.697   9.4123  120.216   13.059  119.701   3.9316  108.395   6.0237 11.30600 7.193238 
1 1 1    7   26   23 o   98.999   3.4447  103.596   5.9036  107.994   6.9026   91.614   11.393  103.508   3.3344   94.490   6.0288 9.017776 6.889406 
1 1 1    7   26   24 o   19.306   5.2070   3.9300   2.0567   3.9300   2.0567  ?   ?    19.306   5.2070  ?   ?       ?      ? 
1 1 1    7   26   25 o   84.129   4.4367   71.919   7.4651   71.919   7.4651  ?   ?    84.129   4.4367  ?   ?       ?      ? 
1 1 1    7   26   26 o   82.180   3.3300   68.184   5.4732   68.184   5.4732  ?   ?    82.180   3.3300  ?   ?       ?      ? 
1 1 1    7   26   27 o   11.113   4.5065   0.5343   1.5651   0.5343   1.5651  ?   ?    11.113   4.5065  ?   ?       ?      ? 
1 1 1    7   26   28 o   72.922   3.6730   54.174   5.3338   49.600   7.1540   59.899   8.0034   69.503   5.1466   76.341   5.2419 -6.838341 7.346085 
1 1 1    7   26   29 o   93.800   3.5498   90.314   6.4943   89.149   8.2943   92.158   10.440   93.320   4.4440   94.281   5.5368 -0.9609375 7.099681 
1 1 1    7   26   30 o   35.587   4.2953   13.904   2.5854   14.404   3.0248   12.550   4.9809   37.563   4.0263   33.611   7.5887 3.951527 8.590667 
1 1 1    7   26   31 o   34.373   4.0870   11.939   2.5377   10.989   3.0189   14.228   4.6853   32.659   4.6218   36.087   6.7419 -3.428066 8.174038 
1 1 1    7   26   32 o   71.255   3.3422   52.271   4.6090   51.418   5.8106   53.717   7.5685   70.773   4.1051   71.736   5.2752 -0.9626923 6.684301 
1 1 1    7   26   33 o   25.128   6.2032   6.7252   3.4463   5.6618   7.5703   7.0032   3.8706   25.242   10.037   25.014   7.2921 0.2277832 12.40649 
1 1 1    7   26   34 o   55.639   5.2141   34.395   5.4594   33.800   9.3333   34.704   6.7310   54.303   8.5938   56.975   5.9070 -2.672371 10.42811 
1 1 1    7   26   35 o   53.599   3.9575   30.726   4.2409   30.672   5.9225   30.782   6.0757   53.595   5.5252   53.602   5.6674 -0.7495880E-02 7.914983 
1 1 1    7   26   36 o   30.156   5.8729   11.034   3.5281   10.104   6.3689   11.446   4.2378   28.670   9.5142   31.643   6.8881 -2.973440 11.74587 
1 1 1    7   26   37 o   38.728   5.7630   18.383   4.2941   15.689   6.8365   20.138   5.5186   34.903   9.5289   42.553   6.4844 -7.649864 11.52593 
1 1 1    7   26   38 o   48.367   7.8718   27.397   7.6147   27.397   7.6147  ?   ?    48.367   7.8718  ?   ?       ?      ? 
1 1 1    7   26   39 o   38.482   4.8897   17.375   3.6328   15.371   5.3512   19.087   4.9475   35.530   7.7455   41.434   5.9704 -5.904137 9.779461 
1 1 1    7   26   40 o   24.400   5.3090   7.5654   2.9351   5.2874   4.8150   8.9123   3.7025   21.545   8.1503   27.256   6.8056 -5.710997 10.61804 
1 1 1    7   26   41 o   61.221   3.8605   41.936   4.6486   45.501   6.2553   37.539   6.9472   64.807   4.8262   57.636   6.0268 7.170906 7.721011 
1 1 1    7   26   42 o   17.339   4.8219   1.8386   2.6220   5.8041   4.0673  -0.9810   3.4297   21.582   7.5831   13.096   5.9580 8.485942 9.643715 
1 1 1    7   26   43 o   32.659   5.3363   13.615   3.3944   12.966   4.5021   14.469   5.1672   32.084   7.1947   33.234   7.8829 -1.150322 10.67256 
1 1 1    7   26   44 o   23.156   6.3107   7.8479   4.0652   8.6747   6.4608   7.3060   5.2303   23.702   9.3204   22.611   8.5104 1.091143 12.62133 
1 1 1    7   26   45 o   20.937   6.1486   5.5840   3.6184   6.1438   3.7770  -0.6632   12.618   21.517   7.3269   20.358   9.8763 1.159395 12.29730 
1 1 1    7   27    0 o   16.533   6.0445   4.0471   3.5983   4.0471   3.5983   4.0471   3.5983   16.533   8.5482   16.533   8.5482 -0.000000 0.000000 
1 1 1    7   27    1 f   47.939   3.3764   23.063   3.2345   24.451   4.6455   21.757   4.5061   49.341   4.7076   46.537   4.8414 2.803368 6.752817 
1 1 1    7   27    2 o   53.353   3.0916   28.565   3.2975   27.432   4.6240   29.738   4.7039   52.274   4.4229   54.432   4.3209 -2.157860 6.183180 
1 1 1    7   27    3 o  118.473   2.5264  140.796   5.9825  143.437   8.3667  138.034   8.5577  119.617   3.4973  117.330   3.6469 2.286934 5.052773 
1 1 1    7   27    4 o  208.789   2.9117  437.499   12.158  433.481   17.216  441.496   17.173  207.828   4.1419  209.749   4.0936 -1.921341 5.823477 
1 1 1    7   27    5 o  103.176   2.6380  107.049   5.4297  101.052   7.8090  112.663   7.5547  100.358   3.8906  105.995   3.5637 -5.637085 5.276049 
1 1 1    7   27    6 o  237.039   3.4748  566.015   16.143  570.112   20.889  559.940   25.435  238.241   4.3839  235.838   5.3925 2.402939 6.949642 
1 1 1    7   27    7 o  119.868   3.1450  144.424   7.5363  149.278   10.650  139.556   10.666  121.896   4.3686  117.840   4.5255 4.055939 6.290024 
1 1 1    7   27    8 o  182.633   3.0292  332.853   10.870  346.883   17.205  323.530   14.024  185.743   4.6314  179.522   3.9059 6.220963 6.058498 
1 1 1    7   27    9 o  161.272   3.8107  262.098   10.478  261.962   21.415  262.141   12.014  160.926   6.6537  161.617   3.7168 -0.6905212 7.621410 
1 1 1    7   27   10 o   58.418   4.1808   33.831   4.5238   36.075   8.2229   32.857   5.4172   59.685   6.8886   57.150   4.7395 2.535362 8.361510 
1 1 1    7   27   11 o   90.399   3.2717   82.035   5.8963   80.198   7.9881   84.234   8.7399   89.307   4.4723   91.491   4.7764 -2.184586 6.543310 
1 1 1    7   27   12 f   36.723   7.0074   13.888   4.9636   13.242   5.9436   15.377   9.0236   35.322   8.5031   38.125   11.140 -2.802422 14.01471 
1 1 1    7   27   13 o   28.296   5.0482   8.5705   2.9487   11.319   4.0583   5.4969   4.2916   32.886   6.3985   23.706   7.8100 9.180330 10.09635 
1 1 1    7   27   14 o  105.035   3.0408  111.031   6.3868  108.586   8.9556  113.561   9.1110  103.857   4.3115  106.213   4.2890 -2.355865 6.081502 
1 1 1    7   27   15 o   80.769   2.8021   65.990   4.4098   67.271   5.6640   64.018   7.0271   81.828   3.4609   79.710   4.4079 2.117874 5.604260 
1 1 1    7   27   16 o   56.330   3.0776   32.816   3.3542   36.140   4.3735   28.069   5.2268   59.950   3.6476   52.710   4.9581 7.239849 6.155297 
1 1 1    7   27   17 o   74.263   2.7215   54.987   3.9747   52.685   5.1250   58.462   6.2963   72.372   3.5407   76.155   4.1339 -3.783829 5.442936 
1 1 1    7   27   18 o   65.868   2.8448   43.889   3.6774   44.465   4.7802   43.053   5.7559   66.456   3.5966   65.281   4.4086 1.174805 5.689528 
1 1 1    7   27   19 o   88.575   2.4218   78.968   4.2821   78.771   5.8760   79.191   6.2533   88.475   3.3207   88.675   3.5259 -0.2001419 4.843513 
1 1 1    7   27   20 o   67.336   3.4519   46.526   4.5839   50.135   6.1548   42.030   6.8690   70.398   4.3715   64.274   5.3435 6.123405 6.903832 
1 1 1    7   27   21 o   66.454   3.0618   41.695   3.8145   36.681   4.5473   53.602   7.0074   60.272   3.7724   72.636   4.8236 -12.36445 6.123542 
1 1 1    7   27   22 o   28.043   5.8156   8.7098   3.2157   9.4409   3.6429   6.1290   6.8441   29.759   6.3122   26.326   9.7695 3.432970 11.63126 
1 1 1    7   27   23 o   75.129   3.8825   56.926   5.1903   55.974   6.0652   59.529   10.031   74.349   4.0789   75.910   6.6074 -1.560837 7.764990 
1 1 1    7   27   24 o   42.462   5.0540   19.213   3.1340   19.271   3.4495   18.939   7.5006   43.612   3.9547   41.311   9.3023 2.301632 10.10800 
1 1 1    7   27   25 f   27.632   6.1891   8.0869   3.7019   8.2322   4.5025   7.7839   6.5032   27.560   7.8109   27.704   9.6025 -0.1439285 12.37813 
1 1 1    7   27   26 o   77.180   2.7217   60.585   4.0783   61.220   5.1968   59.566   6.5802   77.839   3.3382   76.521   4.2996 1.318092 5.443359 
1 1 1    7   27   27 o   53.355   3.0088   29.256   3.1177   30.128   3.9973   27.900   4.9817   54.508   3.6667   52.203   4.7714 2.304432 6.017585 
1 1 1    7   27   28 o   25.633   4.2669   6.6788   2.0734   5.5781   2.5452   8.8502   3.5749   22.746   5.6202   28.521   6.4218 -5.775459 8.533847 
1 1 1    7   27   29 o   20.483   4.2356   3.7006   1.8042   2.2275   2.1647   7.0513   3.2649   15.571   5.5259   25.396   6.4208 -9.824814 8.471288 
1 1 1    7   27   30 o   74.022   4.1990   57.182   5.4908   58.248   10.616   56.792   6.4157   73.658   7.2061   74.387   4.3124 -0.7286377 8.397910 
1 1 1    7   27   31 f   60.271   4.3979   39.161   4.8339   36.908   8.6808   40.173   5.8197   58.232   7.4536   62.310   4.6699 -4.078114 8.795712 
1 1 1    7   27   32 o   40.194   3.6762   17.061   2.8717   17.683   3.6991   16.117   4.5557   41.355   4.4724   39.033   5.8357 2.321709 7.352383 
1 1 1    7   27   33 o   50.020   2.9528   24.632   2.8741   20.629   3.5931   31.744   4.7891   44.712   4.0180   55.327   4.3280 -10.61525 5.905594 
1 1 1    7   27   34 o   24.774   5.7345   6.7330   2.9554   7.4031   6.1211   6.5293   3.3749   25.578   9.2706   23.971   6.7524 1.606983 11.46910 
1 1 1    7   27   35 o   55.034   4.5726   33.317   4.6360   32.722   8.2411   33.592   5.6075   53.688   7.6750   56.380   4.9729 -2.692402 9.145217 
1 1 1    7   27   36 o   98.385   3.8164  102.782   7.0364  108.688   12.407   99.982   8.5433   99.232   6.2514   97.538   4.3795 1.693962 7.632797 
1 1 1    7   27   37 o   50.050   4.0499   28.024   3.9082   23.002   5.9698   31.791   5.1701   45.357   6.5809   54.744   4.7221 -9.387108 8.099798 
1 1 1    7   27   38 o   19.924   6.2335   0.9945   4.5632  -0.4112   5.5136   4.0508   8.1300   17.140   7.7016   22.708   9.8035 -5.568045 12.46691 
1 1 1    7   27   39 o   29.761   7.3724   11.203   4.0850   14.422   14.291   10.917   4.2629   29.523   12.874   29.999   7.1883 -0.4753017 14.74489 
1 1 1    7   27   40 o   34.720   5.4601   14.884   3.6998   17.057   5.3970   12.958   5.0819   37.399   7.4797   32.042   7.9565 5.357193 10.92025 
1 1 1    7   27   41 o   18.222   5.2738   2.5470   2.9251   4.9712   5.0209   1.3015   3.5990   20.858   8.2119   15.586   6.6193 5.271706 10.54757 
1 1 1    7   27   42 o   16.281   4.6315  -0.6905   2.6045   6.5708   4.3309  -4.8043   3.2599   22.409   7.8296   10.154   4.9499 12.25455 9.263076 
1 1 1    7   27   43 o   19.184   5.5001   4.1209   3.2408   4.1531   4.1441   4.0704   5.1997   18.966   7.4626   19.401   8.0818 -0.4340858 11.00027 
1 1 1    7   27   44 o   20.138   5.8095   5.0199   3.6894   4.4017   5.0488   5.7282   5.4045   19.432   8.0209   20.843   8.4062 -1.410936 11.61894 
1 1 1    7   27   45 o   28.359   7.8893   13.337   5.2557   10.572   5.7151   28.489   13.379   25.575   8.9886   31.144   12.968 -5.568995 15.77853 
1 1 1    7   28    0 o   32.471   5.1510   12.057   4.1230   12.057   4.1230   12.057   4.1230   32.471   7.2846   32.471   7.2846 -0.000000 0.000000 
1 1 1    7   28    1 o  144.206   2.6014  208.860   7.4958  217.317   10.541  200.210   10.661  147.175   3.5811  141.238   3.7742 5.937225 5.202797 
1 1 1    7   28    2 o   81.329   2.6515   66.384   4.3080   62.275   6.0455   70.623   6.1405   78.765   3.8377   83.893   3.6597 -5.127686 5.302953 
1 1 1    7   28    3 o   22.920   5.7372   3.9519   3.0178   6.8958   5.7892   2.8535   3.5363   26.854   9.0709   18.987   7.0270 7.866678 11.47434 
1 1 1    7   28    4 o   87.034   3.0849   75.472   5.2057   78.757   8.5569   73.542   6.5592   88.475   4.8358   85.592   3.8317 2.882362 6.169806 
1 1 1    7   28    5 o   50.318   3.9372   26.131   3.6516   23.922   6.4395   27.178   4.4333   48.629   6.6211   52.008   4.2621 -3.379353 7.874353 
1 1 1    7   28    6 o  178.883   3.0704  321.123   10.764  324.056   17.046  319.178   13.882  179.473   4.7490  178.293   3.8931 1.179733 6.140797 
1 1 1    7   28    7 o  186.334   3.4097  349.807   12.690  330.699   18.009  368.651   17.884  181.238   4.9683  191.430   4.6712 -10.19202 6.819336 
1 1 1    7   28    8 o   38.442   4.6632   15.945   3.2290   13.222   5.5278   17.356   3.9782   35.358   8.0024   41.525   4.7901 -6.167202 9.326487 
1 1 1    7   28    9 o   92.482   2.8977   85.884   5.2380   86.307   8.3516   85.610   6.7251   92.621   4.5085   92.343   3.6414 0.2779922 5.795340 
1 1 1    7   28   10 o   58.796   3.7995   35.508   4.3794   30.879   6.6055   39.138   5.8499   55.252   5.9776   62.340   4.6920 -7.087505 7.599080 
1 1 1    7   28   11 o   70.033   7.0860   49.914   9.9251   49.914   9.9251  ?   ?    70.033   7.0860  ?   ?       ?      ? 
1 1 1    7   28   12 o   63.954   4.7196   42.243   5.7796   39.194   9.4773   44.048   7.2927   61.920   7.6528   65.987   5.5258 -4.066998 9.439269 
1 1 1    7   28   13 o   90.080   3.2577   80.115   5.4063   77.538   6.4411   86.258   9.9456   87.820   3.6672   92.341   5.3853 -4.521187 6.515344 
1 1 1    7   28   14 o   97.790   2.7323   96.450   5.2480   97.376   6.8263   95.112   8.2065   98.426   3.4678   97.154   4.2234 1.271873 5.464689 
1 1 1    7   28   15 o  116.468   3.6130  136.609   7.1609  135.950   8.1960  138.738   14.720  116.253   3.5251  116.684   6.3078 -0.4306412 7.225951 
1 1 1    7   28   16 o   72.764   3.3000   52.759   4.7616   47.597   6.2555   59.870   7.3422   68.615   4.5584   76.914   4.7730 -8.299156 6.600021 
1 1 1    7   28   17 o   14.707   4.8369  -2.4181   2.2215  -2.7169   2.3822  -0.4247   6.1530   9.7867   4.6153   19.628   8.5019 -9.841400 9.673816 
1 1 1    7   28   18 o  124.016   2.8235  153.051   6.7794  146.798   8.4976  164.000   11.244  120.712   3.5198  127.319   4.4158 -6.607216 5.646975 
1 1 1    7   28   19 o   31.271   4.8266   10.082   2.6574   9.8959   3.0738   10.631   5.2874   31.208   4.9246   31.333   8.3027 -0.1249027 9.653272 
1 1 1    7   28   20 o   57.672   3.2471   33.121   3.4249   32.203   4.0631   35.376   6.3655   56.485   3.5966   58.860   5.4073 -2.375534 6.494221 
1 1 1    7   28   21 o   96.408   2.8288   91.785   5.2481   86.247   6.4982  102.173   8.8998   92.453   3.5143  100.362   4.4338 -7.909615 5.657661 
1 1 1    7   28   22 o   20.231   4.3518   3.7155   1.9180   2.2719   2.3872   6.3450   3.2217   16.115   5.7945   24.348   6.4944 -8.232782 8.703593 
1 1 1    7   28   23 f   61.543   3.0039   38.588   3.6606   39.428   4.8782   37.506   5.5379   62.384   3.9099   60.702   4.5615 1.681454 6.007844 
1 1 1    7   28   24 o   94.721   3.0588   91.195   5.7860   91.751   8.4275   90.701   7.9579   94.953   4.4377   94.489   4.2110 0.4633331 6.117650 
1 1 1    7   28   25 o   78.617   2.7275   62.634   4.1983   62.421   5.4094   62.956   6.6577   78.562   3.4428   78.672   4.2313 -0.1103592 5.455006 
1 1 1    7   28   26 o   64.323   3.0457   41.943   3.9014   39.353   5.2304   45.190   5.8574   62.129   4.2093   66.516   4.4029 -4.387821 6.091344 
1 1 1    7   28   27 o   37.231   3.9638   14.865   2.7737   15.934   3.5833   13.268   4.3812   39.420   4.5450   35.041   6.4954 4.378750 7.927590 
1 1 1    7   28   28 o   53.778   2.9967   29.521   3.2112   26.170   4.4170   33.277   4.6768   50.511   4.3723   57.045   4.0992 -6.533569 5.993364 
1 1 1    7   28   29 o   72.212   2.9889   53.278   4.2969   51.585   5.7691   55.387   6.4394   70.996   4.0630   73.428   4.3849 -2.431068 5.977858 
1 1 1    7   28   30 o   43.519   3.3704   19.515   2.9220   18.281   3.9258   21.048   4.3755   42.017   4.6717   45.021   4.8594 -3.004040 6.740808 
1 1 1    7   28   31 o   29.045   4.0329   8.7491   2.2794   6.4736   2.9701   12.010   3.5556   24.222   6.1241   33.869   5.2490 -9.647137 8.065763 
1 1 1    7   28   32 o   56.494   4.3937   33.013   4.6089   38.179   8.4379   30.816   5.5022   58.850   7.1689   54.137   5.0817 4.713100 8.787322 
1 1 1    7   28   33 o   13.217   3.9665   0.3313   1.5877   0.0448   1.8242   1.2260   3.2240   10.896   4.6724   15.538   6.4110 -4.642170 7.932967 
1 1 1    7   28   34 o   62.249   3.2311   38.486   3.9034   32.122   4.8548   50.122   6.5646   55.470   4.3761   69.029   4.7550 -13.55875 6.462184 
1 1 1    7   28   35 o   47.494   4.1080   25.324   3.7435   20.444   5.7464   28.922   4.9342   42.729   6.7243   52.259   4.7209 -9.530529 8.215970 
1 1 1    7   28   36 o   36.406   5.1995   16.900   3.5982   9.9560   5.7420   21.390   4.6172   28.152   9.0232   44.659   5.1694 -16.50742 10.39903 
1 1 1    7   28   37 o   24.050   6.5620   6.8264   4.4057   7.9791   5.1104   3.4902   8.6940   25.347   8.5225   22.753   9.9803 2.593889 13.12406 
1 1 1    7   28   38 o   24.037   7.3067   5.2717   3.9612   7.7249   16.008   5.1117   4.0884   26.976   12.492   21.097   7.5834 5.879559 14.61331 
1 1 1    7   28   39 o   18.242   5.3133   2.3769   2.9936   4.1878   5.1139   1.4329   3.6924   20.434   8.2035   16.051   6.7549 4.383081 10.62668 
1 1 1    7   28   40 o   21.540   5.3067   4.3987   2.6666   9.5191   5.0003   2.3637   3.1523   26.737   8.4027   16.343   6.4838 10.39420 10.61341 
1 1 1    7   28   41 o   21.471   5.0012   5.7357   3.0576  -0.7610   5.0822   9.4212   3.8279   15.645   7.1613   27.296   6.9831 -11.65056 10.00242 
1 1 1    7   28   42 f   44.156   5.2657   27.108   4.1082   14.476   6.3680   36.113   5.3768   31.108   9.4245   57.204   4.6997 -26.09631 10.53130 
1 1 1    7   28   43 o   16.723   5.2059   1.6369   3.3785   1.7666   4.6893   1.4969   4.8719   16.748   7.3382   16.698   7.3863 0.5047989E-01 10.41183 
1 1 1    7   28   44 o   20.210   6.2817   3.8458   4.3680   1.7960   5.0998   9.4906   8.4629   16.980   7.5283   23.439   10.058 -6.458986 12.56350 
1 1 1    7   29    0 o   21.595   7.1855   6.9415   4.9020   6.9415   4.9020   6.9415   4.9020   21.595   10.162   21.595   10.162 -0.000000 0.000000 
1 1 1    7   29    1 o   42.068   4.6329   17.897   3.8955   17.095   5.4122   18.760   5.6114   41.088   6.5861   43.048   6.5175 -1.959984 9.265779 
1 1 1    7   29    2 o  115.044   3.2449  133.454   7.4444  144.664   10.504  122.141   10.552  119.940   4.3788  110.148   4.7899 9.791748 6.489807 
1 1 1    7   29    3 o   49.318   4.3696   24.600   4.3039   22.909   6.0372   26.347   6.1372   47.579   6.3443   51.056   6.0103 -3.476276 8.739249 
1 1 1    7   29    4 o   97.723   3.3514   96.325   6.5357   89.540   9.2824  102.997   9.2039   94.277   4.9229  101.168   4.5488 -6.890694 6.702733 
1 1 1    7   29    5 o  154.006   2.9924  239.719   8.9981  244.276   11.598  232.830   14.261  155.952   3.7186  152.059   4.6893 3.892990 5.984715 
1 1 1    7   29    6 o   37.698   5.4773   14.258   3.5526   13.752   4.0770   15.853   7.2409   36.898   5.5247   38.498   9.4594 -1.600208 10.95458 
1 1 1    7   29    7 o   55.488   4.6874   33.137   4.4109   35.086   5.1322   27.628   8.6283   59.038   4.3465   51.938   8.3063 7.100201 9.374814 
1 1 1    7   29    8 o  122.389   3.5610  150.494   8.7167  150.494   8.7167  ?   ?   122.389   3.5610  ?   ?       ?      ? 
1 1 1    7   29    9 o  187.005   3.9350  351.800   14.717  351.800   14.717  ?   ?   187.005   3.9350  ?   ?       ?      ? 
1 1 1    7   29   10 o   29.337   7.0020   9.1214   4.0571   9.1214   4.0571  ?   ?    29.337   7.0020  ?   ?       ?      ? 
1 1 1    7   29   11 o  118.400   3.9893  147.250   8.6771  156.516   10.584  128.255   15.154  124.631   4.2461  112.170   6.7548 12.46111 7.978534 
1 1 1    7   29   12 o   30.616   5.1449   10.413   3.5114   16.075   4.6358   2.7927   5.3782   39.785   5.8261   21.447   8.4815 18.33792 10.28981 
1 1 1    7   29   13 f  132.260   3.1666  176.262   8.3659  167.202   11.499  186.449   12.194  128.661   4.4688  135.859   4.4877 -7.197891 6.333180 
1 1 1    7   29   14 o   84.459   3.3044   72.007   5.5699   69.671   7.5883   74.735   8.2016   82.999   4.5713   85.919   4.7728 -2.920052 6.608814 
1 1 1    7   29   15 o   74.622   3.0164   56.150   4.3237   55.851   5.4035   56.684   7.2089   74.452   3.6288   74.791   4.8194 -0.3389740 6.032810 
1 1 1    7   29   16 o   70.016   3.9290   50.086   4.5497   50.209   5.1569   49.653   9.6644   70.575   3.6535   69.457   6.9571 1.117691 7.858069 
1 1 1    7   29   17 o   67.919   3.2329   46.736   4.1816   46.670   5.1777   46.861   7.0911   67.991   3.8077   67.846   5.2258 0.1444168 6.465874 
1 1 1    7   29   18 o   38.862   3.3795   15.731   2.5590   18.437   3.4771   12.534   3.7800   42.684   4.0730   35.039   5.3939 7.645107 6.758952 
1 1 1    7   29   19 f   58.331   2.8338   34.716   3.2731   37.223   4.4376   31.724   4.8471   60.717   3.6544   55.944   4.3321 4.772552 5.667574 
1 1 1    7   29   20 o   41.062   3.4152   17.130   2.7993   18.681   4.0546   15.716   3.8696   42.850   4.7312   39.274   4.9264 3.575512 6.830311 
1 1 1    7   29   21 o   46.076   3.1958   21.974   2.8675   23.586   3.7442   19.689   4.4593   48.258   3.8794   43.895   5.0796 4.363880 6.391547 
1 1 1    7   29   22 o   47.230   3.3582   23.184   3.1082   26.704   4.2386   19.090   4.5715   51.294   4.1317   43.166   5.2953 8.128525 6.716457 
1 1 1    7   29   23 o   72.570   4.2917   0.0000   0.0000  ?   ?    53.561   6.2290  ?   ?    72.570   4.2917      ?      ? 
1 1 1    7   29   24 o   54.584   3.0724   30.428   3.3384   31.155   4.5418   29.574   4.9237   55.350   4.1028   53.819   4.5744 1.531326 6.144728 
1 1 1    7   29   25 o   40.661   5.5635   18.278   4.2164   17.128   7.0995   18.905   5.2409   38.780   9.2666   42.543   6.1595 -3.763645 11.12697 
1 1 1    7   29   26 o   53.132   5.2790   30.076   5.3625   30.571   9.0036   29.804   6.6757   52.957   8.5008   53.306   6.2617 -0.3490562 10.55809 
1 1 1    7   29   27 o   45.433   3.3544   21.643   2.9733   26.685   4.1771   16.465   4.2331   51.065   4.0899   39.800   5.3180 11.26506 6.708826 
1 1 1    7   29   28 o   30.484   3.8862   9.6721   2.2333   9.2020   2.7892   10.512   3.7280   29.872   4.6686   31.096   6.2140 -1.224709 7.772378 
1 1 1    7   29   29 o   25.300   4.3395   6.3955   2.0311   5.3222   2.4068   9.0516   3.7861   22.100   5.4680   28.500   6.7398 -6.400337 8.678906 
1 1 1    7   29   30 o   68.612   2.9847   48.410   4.0848   46.977   5.5461   50.108   6.0389   67.561   4.1045   69.663   4.3343 -2.102142 5.969383 
1 1 1    7   29   31 o   30.336   4.3001   9.7347   2.4691   7.9969   3.1250   12.622   4.0283   26.857   5.9742   33.816   6.1864 -6.958946 8.600183 
1 1 1    7   29   32 o   18.896   4.5298   3.6713   1.9528   3.5183   2.3760   3.9898   3.4279   18.125   5.8038   19.668   6.9564 -1.542128 9.059536 
1 1 1    7   29   33 f   19.882   5.4256   3.5890   2.7561   2.9753   5.7797   3.7697   3.1355   20.701   8.5655   19.063   6.6619 1.638437 10.85120 
1 1 1    7   29   34 o   53.789   3.0323   28.840   3.1782   23.526   3.9916   38.042   5.2531   47.402   4.2104   60.176   4.3648 -12.77397 6.064537 
1 1 1    7   29   35 o   32.617   3.9701   10.696   2.4344   7.4170   3.0104   16.894   4.1385   25.569   5.9861   39.665   5.2168 -14.09543 7.940300 
1 1 1    7   29   36 o   22.990   6.7675   4.9387   4.8137   4.5599   5.7184   5.8599   8.9174   21.565   8.6678   24.414   10.395 -2.848450 13.53493 
1 1 1    7   29   37 o   15.770   5.0161  -0.5243   3.0494   0.8875   5.4990  -1.1513   3.6645   17.936   7.9018   13.605   6.1812 4.331702 10.03222 
1 1 1    7   29   38 o   41.515   5.3593   20.811   4.2975   21.247   6.5975   20.489   5.6639   40.994   8.3368   42.036   6.7371 -1.041969 10.71868 
1 1 1    7   29   39 o   21.834   5.1051   5.9361   2.8631   2.1087   4.6969   8.1991   3.6116   17.789   7.5586   25.879   6.8640 -8.089811 10.21015 
1 1 1    7   29   40 o   36.380   5.3063   16.931   3.6842   16.204   5.9700   17.378   4.6821   34.187   8.7060   38.574   6.0690 -4.387184 10.61253 
1 1 1    7   29   41 o   33.477   5.2637   15.891   3.6746   7.9264   5.8368   21.120   4.7294   23.835   8.9861   43.119   5.4842 -19.28393 10.52746 
1 1 1    7   29   42 o   26.312   5.5147   10.042   3.4935   5.0546   5.2740   13.940   4.6632   20.099   8.2305   32.525   7.3423 -12.42575 11.02949 
1 1 1    7   29   43 o   20.206   6.1073   4.9454   4.5092   6.6922   5.2454  -0.0000   8.8259   21.720   8.4298   18.691   8.8394 3.029249 12.21460 
1 1 1    7   30    0 o   64.398   3.2985   42.288   5.9448   42.288   5.9448   42.288   5.9448   64.398   4.6647   64.398   4.6647 -0.000000 0.000000 
1 1 1    7   30    1 o  182.473   3.3796  335.810   12.330  347.052   17.552  324.855   17.326  185.504   4.7308  179.443   4.8278 6.061707 6.759241 
1 1 1    7   30    2 o  118.663   2.8230  142.354   6.6077  146.112   8.7220  137.291   10.123  120.575   3.6168  116.751   4.3353 3.823433 5.645923 
1 1 1    7   30    3 o  226.487   3.3447  516.274   14.893  511.275   19.319  523.596   23.381  225.312   4.2871  227.661   5.1351 -2.348831 6.689392 
1 1 1    7   30    4 o   54.242   3.2377   29.488   3.4999   27.645   4.7124   31.756   5.2266   52.371   4.4991   56.113   4.6572 -3.742298 6.475430 
1 1 1    7   30    5 o   27.611   5.1465   8.1522   2.9380   5.9650   4.3011   10.066   4.0228   24.360   7.8096   30.863   6.7048 -6.503744 10.29293 
1 1 1    7   30    6 o  152.741   3.5611  232.562   9.6748  228.873   11.298  242.708   18.736  150.852   3.7446  154.630   6.0583 -3.778030 7.122147 
1 1 1    7   30    7 o   34.196   4.9210   12.569   3.2040   13.858   4.0894   10.519   5.1562   36.986   5.5282   31.406   8.1428 5.580252 9.842066 
1 1 1    7   30    8 o   71.329   2.9713   51.560   4.1599   52.819   5.4257   49.764   6.4796   72.449   3.7445   70.209   4.6145 2.239769 5.942650 
1 1 1    7   30    9 o   56.482   5.4258   35.518   4.3402   36.771   4.7922   29.800   10.237   60.412   3.9663   52.551   10.101 7.860794 10.85160 
1 1 1    7   30   10 f  102.843   3.1520  106.563   6.4655  103.314   8.7719  110.427   9.5670  101.159   4.3357  104.526   4.5763 -3.367569 6.304085 
1 1 1    7   30   11 o   76.479   2.5793   58.972   3.9395   55.345   5.5751   62.589   5.5674   74.111   3.7613   78.847   3.5305 -4.736450 5.158692 
1 1 1    7   30   12 o  164.372   2.6521  272.267   8.7157  262.399   12.227  282.459   12.427  161.331   3.7895  167.412   3.7114 -6.080811 5.304246 
1 1 1    7   30   13 o  108.820   2.5014  119.369   5.4406  122.638   7.6329  115.994   7.7569  110.353   3.4584  107.288   3.6150 3.065681 5.002855 
1 1 1    7   30   14 o  104.709   2.8931  112.870   5.8695  101.393   9.2680  120.556   7.5843  100.028   4.6327  109.389   3.4666 -9.361610 5.786160 
1 1 1    7   30   15 o   50.368   3.7667   26.554   3.5568   23.716   6.0219   28.075   4.4078   48.063   6.2647   52.673   4.1841 -4.610386 7.533415 
1 1 1    7   30   16 o   59.916   4.3851   39.357   4.6887   30.889   8.2951   43.332   5.6838   54.449   7.6174   65.383   4.3465 -10.93380 8.770206 
1 1 1    7   30   17 o   63.531   4.0193   41.909   4.2664   40.175   8.8480   42.435   4.8699   62.252   7.1066   64.810   3.7571 -2.558907 8.038641 
1 1 1    7   30   18 o   58.094   3.0145   34.245   3.4780   34.041   5.2269   34.407   4.6591   57.890   4.5145   58.299   3.9959 -0.4083252 6.028931 
1 1 1    7   30   19 o   17.824   4.5992   2.6201   2.2281   4.0162   2.9116   0.6471   3.4612   19.907   6.4298   15.741   6.5779 4.165284 9.198431 
1 1 1    7   30   20 o   30.749   4.9151   10.192   2.9779   12.962   4.3038   7.6484   4.1247   34.885   6.4080   26.614   7.4547 8.271173 9.830298 
1 1 1    7   30   21 o   41.479   3.6558   17.301   2.9985   14.200   3.9726   21.406   4.5712   37.206   5.3387   45.752   4.9957 -8.546047 7.311520 
1 1 1    7   30   22 o   81.150   3.9980   66.489   5.7893   71.044   11.184   64.822   6.7662   82.477   6.7803   79.823   4.2383 2.654030 7.995943 
1 1 1    7   30   23 o   46.203   3.5257   22.246   3.1940   26.742   4.4715   17.563   4.5638   51.182   4.3683   41.223   5.5354 9.958195 7.051425 
1 1 1    7   30   24 o   38.780   4.5363   17.328   3.1193   20.140   3.8951   12.299   5.2086   44.358   4.3905   33.201   7.9396 11.15734 9.072674 
1 1 1    7   30   25 o   29.019   4.4179   8.9098   2.3351   8.7721   2.7736   9.2449   4.3270   29.193   4.7505   28.845   7.4502 0.3477459 8.835857 
1 1 1    7   30   26 o   60.660   2.9210   37.102   3.4684   34.993   4.4185   40.489   5.5986   58.568   3.7722   62.752   4.4608 -4.184643 5.841942 
1 1 1    7   30   27 o   21.916   4.7933   5.2713   2.2677   5.7891   2.7325   4.1257   4.0644   23.033   5.9043   20.799   7.5527 2.234913 9.586665 
1 1 1    7   30   28 o   48.936   3.3080   25.021   3.1975   26.292   4.2753   23.409   4.8169   50.516   4.2316   47.357   5.0857 3.158207 6.615974 
1 1 1    7   30   29 o   55.640   3.2711   31.933   3.6278   29.393   4.8970   35.021   5.4009   53.216   4.6011   58.064   4.6508 -4.848618 6.542125 
1 1 1    7   30   30 o   41.072   3.3885   17.752   2.7021   18.038   3.4546   17.302   4.3370   41.737   4.1385   40.407   5.3666 1.329865 6.776993 
1 1 1    7   30   31 o   12.596   3.8444   0.1739   1.6838   0.6220   2.0087  -0.8854   3.0882   12.248   5.0575   12.945   5.7913 -0.6969967 7.688839 
1 1 1    7   30   32 o   24.031   4.5648   6.2541   2.1756   5.3323   2.7133   7.9138   3.6409   21.817   6.0238   26.245   6.8602 -4.427721 9.129518 
1 1 1    7   30   33 o   16.630   4.2960   2.5814   1.8345   2.1299   2.3647   3.2637   2.9072   15.357   5.7338   17.904   6.3989 -2.547838 8.591969 
1 1 1    7   30   34 f   83.507   3.6436   75.049   5.9081   73.474   9.4736   76.051   7.5579   82.070   5.7716   84.945   4.4487 -2.874680 7.287164 
1 1 1    7   30   35 o   17.013   4.2366   3.0381   1.8316   3.8011   2.2958   1.7019   3.0379   18.449   5.6728   15.577   6.2941 2.872796 8.473250 
1 1 1    7   30   36 o   18.856   4.7549   3.1793   2.8284  -4.0411   4.8794   6.8331   3.4710   13.836   6.5571   23.876   6.8877 -10.03994 9.509774 
1 1 1    7   30   37 o   21.290   7.1333   0.9484   3.1353   12.315   15.894   0.4881   3.1982   28.334   12.873   14.246   6.1494 14.08803 14.26657 
1 1 1    7   30   38 o   16.516   4.9366   1.7857   2.5697   0.9943   5.1075   2.0540   2.9734   17.303   7.6193   15.729   6.2792 1.574235 9.873268 
1 1 1    7   30   39 o   15.473   4.8012  -0.3864   2.6856   3.9088   4.8619  -2.2725   3.2218   19.334   7.9074   11.612   5.4478 7.722590 9.602332 
1 1 1    7   30   40 o   25.912   5.5654   9.1430   3.1572   7.6882   5.3858   9.9047   3.8970   23.719   8.6862   28.106   6.9603 -4.387348 11.13084 
1 1 1    7   30   41 o   13.946   6.5266  -1.7637   4.5207  -1.7637   4.5207  ?   ?    13.946   6.5266  ?   ?       ?      ? 
1 1 1    7   30   42 o   21.226   6.2073   6.1399   4.5211   8.0317   5.2464   0.6817   8.9115   23.361   8.5714   19.091   8.9807 4.270506 12.41453 
1 1 1    7   31    0 o  250.432   3.8988  632.539   27.587  632.539   27.587  632.539   27.587  250.432   5.5138  250.432   5.5138 -0.000000 0.000000 
1 1 1    7   31    1 o   77.302   3.1795   60.538   4.8976   56.601   7.0735   64.164   6.7877   74.841   4.7257   79.763   4.2550 -4.921783 6.358988 
1 1 1    7   31    2 o   65.836   3.2417   44.138   4.1372   42.253   6.6543   45.326   5.2821   64.595   5.1508   67.077   3.9374 -2.482170 6.483340 
1 1 1    7   31    3 o   49.055   3.6585   24.328   3.4859   24.584   5.6582   24.172   4.4256   49.189   5.7515   48.922   4.5231 0.2663841 7.316977 
1 1 1    7   31    4 o   72.217   3.3166   52.710   4.7877   50.363   6.7137   55.139   6.8295   70.570   4.7567   73.864   4.6230 -3.293427 6.633186 
1 1 1    7   31    5 o   31.913   5.0872   10.848   3.1688   11.027   4.5409   10.679   4.4240   32.165   7.2344   31.662   7.1543 0.5028076 10.17449 
1 1 1    7   31    6 o   56.654   3.6442   32.443   4.1067   37.423   5.9835   28.008   5.6467   60.786   4.9218   52.523   5.3755 8.263313 7.288359 
1 1 1    7   31    7 o   74.873   2.9902   57.756   4.3587   50.679   6.7386   62.846   5.7152   70.752   4.7621   78.994   3.6175 -8.241631 5.980323 
1 1 1    7   31    8 o   62.409   3.0916   39.018   3.8046   41.411   5.9693   37.380   4.9374   63.960   4.6664   60.858   4.0565 3.102383 6.183106 
1 1 1    7   31    9 o   38.602   6.4420   16.405   4.2727   16.955   4.8120   14.357   9.2889   40.767   5.9017   36.437   11.453 4.329750 12.88402 
1 1 1    7   31   10 o   30.112   4.7044   9.8287   2.7178   8.6551   4.3020   10.608   3.5060   28.431   7.4688   31.794   5.7222 -3.363417 9.408859 
1 1 1    7   31   11 o   64.635   2.9610   41.923   3.7871   44.306   5.8594   40.213   4.9630   66.159   4.4283   63.110   3.9321 3.049679 5.922066 
1 1 1    7   31   12 o   98.244   2.8219   98.583   5.4371   91.694   8.3926  103.566   7.1373   95.139   4.4107  101.348   3.5212 -6.208519 5.643847 
1 1 1    7   31   13 o  133.248   2.8080  178.031   7.3695  188.075   11.600  171.234   9.5428  136.262   4.2564  130.234   3.6637 6.028214 5.616023 
1 1 1    7   31   14 o   83.675   2.8024   70.493   4.6468   73.124   7.1216   68.541   6.1320   84.974   4.1905   82.377   3.7219 2.596634 5.604724 
1 1 1    7   31   15 o   49.961   3.3968   26.692   3.2160   18.818   4.8483   32.878   4.2976   42.879   5.6535   57.043   3.7670 -14.16405 6.793514 
1 1 1    7   31   16 o   33.357   4.3264   11.893   2.7610   10.269   4.2200   13.108   3.6508   30.875   6.9948   35.839   5.0933 -4.963783 8.652713 
1 1 1    7   31   17 o   44.201   4.9324   20.750   3.5857   20.397   7.2867   20.863   4.1189   43.122   8.7539   45.281   4.5482 -2.159603 9.864874 
1 1 1    7   31   18 o   57.886   4.0030   32.967   4.1038   37.686   8.1514   31.365   4.7497   60.205   6.7698   55.567   4.2738 4.638084 8.005959 
1 1 1    7   31   19 o   98.306   2.8876   98.551   5.5030   96.174   8.8940  100.025   7.0049   97.155   4.5772   99.458   3.5215 -2.303123 5.775136 
1 1 1    7   31   20 o   27.177   4.6425   7.9465   2.5042   9.2227   3.6327   6.7909   3.4568   29.270   6.3823   25.083   6.7437 4.186991 9.284983 
1 1 1    7   31   21 f  105.033   3.0372  112.445   6.3750  112.682   9.2044  112.227   8.8381  105.100   4.3789  104.966   4.2100 0.1340561 6.074401 
1 1 1    7   31   22 o   31.062   4.6432   11.027   2.7455   12.921   3.4615   7.8149   4.5080   35.444   4.8830   26.680   7.8989 8.764334 9.286304 
1 1 1    7   31   23 o   31.744   4.4014   10.703   2.6297   10.591   3.2764   10.905   4.4083   32.024   5.1155   31.463   7.1638 0.5613365 8.802737 
1 1 1    7   31   24 o   61.558   3.6784   39.297   4.2495   39.273   5.1909   39.346   7.3996   61.919   4.1917   61.197   6.0457 0.7222290 7.356703 
1 1 1    7   31   25 o   68.046   3.4496   46.892   4.5483   44.112   5.6921   51.801   7.5647   65.545   4.3421   70.546   5.3615 -5.001709 6.899284 
1 1 1    7   31   26 o   42.040   4.1943   18.317   3.3171   17.633   4.0285   19.759   5.8455   41.205   4.8883   42.874   6.8171 -1.669147 8.388568 
1 1 1    7   31   27 o   53.238   3.2992   29.244   3.5040   27.219   4.7596   31.640   5.1777   51.244   4.6441   55.231   4.6872 -3.987427 6.598311 
1 1 1    7   31   28 o   22.709   6.2396   2.7304   2.3976   2.0999   2.4948   10.353   8.6748   15.690   5.8832   29.729   11.005 -14.03826 12.47917 
1 1 1    7   31   29 o   42.956   3.5020   19.539   2.9729   20.402   3.9746   18.443   4.4792   44.228   4.4932   41.684   5.3728 2.544224 7.003981 
1 1 1    7   31   30 o   47.105   3.4186   23.169   3.1698   22.261   4.1019   24.515   4.9941   46.154   4.4438   48.056   5.1961 -1.902000 6.837174 
1 1 1    7   31   31 o   33.158   3.7866   11.322   2.3948   8.6608   3.0501   15.599   3.8670   27.967   5.6508   38.348   5.0419 -10.38107 7.573157 
1 1 1    7   31   32 o   51.862   3.3760   28.993   3.4031   30.994   4.4360   26.130   5.3052   54.479   4.0713   49.244   5.3866 5.234722 6.752084 
1 1 1    7   31   33 o   41.763   3.4482   18.155   2.8458   15.657   3.7001   21.772   4.4529   38.356   4.8235   45.170   4.9290 -6.814209 6.896450 
1 1 1    7   31   34 o   13.099   3.7118   0.7561   1.6733   2.3957   1.9543  -3.7465   3.2386   15.272   5.2668   10.927   5.2316 4.344520 7.423562 
1 1 1    7   31   35 o   21.929   8.7787   5.1397   5.8325   5.1397   5.8325  ?   ?    21.929   8.7787  ?   ?       ?      ? 
1 1 1    7   31   36 o   30.998   4.3944   11.161   2.6217   11.053   3.5555   11.289   3.8811   31.015   5.9438   30.981   6.4742 0.3423119E-01 8.788842 
1 1 1    7   31   37 f   34.534   5.3579   14.779   3.5092   14.723   5.9861   14.808   4.3316   33.012   8.8738   36.056   6.0068 -3.043591 10.71571 
1 1 1    7   31   38 o   19.205   5.2996   3.9491   2.7299   4.8283   5.1415   3.6039   3.2214   20.430   8.2158   17.981   6.6965 2.448992 10.59917 
1 1 1    7   31   39 o   17.418   7.5238   1.9018   4.7933   1.9018   4.7933  ?   ?    17.418   7.5238  ?   ?       ?      ? 
1 1 1    7   31   40 o   14.513   6.4779   0.3026   3.8437   0.3026   3.8437  ?   ?    14.513   6.4779  ?   ?       ?      ? 
1 1 1    7   31   41 o   24.337   8.9417   9.0345   5.7114   9.0345   5.7114  ?   ?    24.337   8.9417  ?   ?       ?      ? 
1 1 1    7   32    0 o   17.757   6.2028   4.7607   3.7047   4.7607   3.7047   4.7607   3.7047   17.757   8.7721   17.757   8.7721 -0.000000 0.000000 
1 1 1    7   32    1 o  101.578   2.5493  104.008   5.1764  101.612   7.3811  106.328   7.2615  100.412   3.6754  102.745   3.5337 -2.333511 5.098637 
1 1 1    7   32    2 o   65.264   3.3119   43.405   4.2163   44.425   5.4343   41.863   6.6832   66.330   4.0964   64.199   5.2051 2.131317 6.623742 
1 1 1    7   32    3 o  121.562   2.8477  150.663   6.7500  156.456   8.7302  142.053   10.644  124.636   3.5023  118.489   4.4913 6.146751 5.695464 
1 1 1    7   32    4 o   37.886   4.4306   15.214   3.2050   17.390   4.3452   12.618   4.7464   41.365   5.2522   34.406   7.1368 6.959290 8.861124 
1 1 1    7   32    5 o  120.645   2.5487  146.972   6.1374  138.879   8.7803  154.703   8.5824  117.355   3.7409  123.934   3.4625 -6.579514 5.097366 
1 1 1    7   32    6 o   86.187   2.5795   74.896   4.4412   74.732   6.4337   75.046   6.1383   86.079   3.7371   86.294   3.5566 -0.2150116 5.159022 
1 1 1    7   32    7 o   20.214   4.8990   3.8681   2.4136   2.8962   3.5043   4.7453   3.3292   18.834   6.9902   21.593   6.8656 -2.759396 9.797965 
1 1 1    7   32    8 o   36.610   4.7817   13.490   3.2073   12.500   3.8592   15.701   5.7670   35.002   5.5128   38.219   7.8146 -3.216545 9.563384 
1 1 1    7   32    9 o   71.016   2.9560   51.039   4.1336   51.109   6.4347   50.991   5.3937   70.982   4.5326   71.051   3.7957 -0.6852722E-01 5.911975 
1 1 1    7   32   10 o  119.716   2.8648  147.694   6.6673  158.578   8.6784  132.016   10.416  125.387   3.4606  114.044   4.5665 11.34385 5.729644 
1 1 1    7   32   11 o   67.096   2.7402   45.525   3.6758   44.508   5.2254   46.521   5.1718   66.342   3.9382   67.850   3.8112 -1.507889 5.480394 
1 1 1    7   32   12 o   56.671   2.9078   32.520   3.2941   32.309   4.7251   32.719   4.5948   56.480   4.1830   56.861   4.0404 -0.3809395 5.815690 
1 1 1    7   32   13 o   57.647   3.3282   33.608   3.6587   33.166   4.5248   34.445   6.2183   57.245   3.9522   58.050   5.3561 -0.8044891 6.656356 
1 1 1    7   32   14 o   75.358   2.6486   57.456   3.9913   58.274   5.6270   56.627   5.6622   75.908   3.7065   74.809   3.7844 1.098495 5.297163 
1 1 1    7   32   15 o   58.750   3.1097   34.712   3.6340   30.703   4.8670   39.763   5.4629   54.951   4.4285   62.549   4.3669 -7.598549 6.219419 
1 1 1    7   32   16 o   34.472   3.9553   12.484   2.5809   8.6086   3.5505   16.825   3.7581   28.303   6.4188   40.641   4.6236 -12.33817 7.910690 
1 1 1    7   32   17 o   53.068   2.9820   28.601   3.1571   25.964   4.4010   31.397   4.5316   50.521   4.3556   55.615   4.0741 -5.093887 5.964048 
1 1 1    7   32   18 f   29.644   4.2765   9.2889   2.4940   7.5503   3.4889   11.106   3.5665   26.423   6.6117   32.866   5.4258 -6.442707 8.553004 
1 1 1    7   32   19 o   34.237   3.6496   11.992   2.4903   10.692   3.4083   13.482   3.6476   32.231   5.2873   36.242   5.0323 -4.011234 7.299290 
1 1 1    7   32   20 o   52.720   3.7250   28.313   3.9000   33.108   5.9101   24.615   5.1905   56.635   5.2177   48.805   5.3176 7.830559 7.449975 
1 1 1    7   32   21 o   75.520   3.6852   59.197   5.4723   60.418   7.1656   57.488   8.4765   76.700   4.6712   74.340   5.7012 2.360191 7.370468 
1 1 1    7   32   22 o   80.194   4.3001   69.793   6.0507   62.284   11.392   72.744   7.1412   76.108   7.4843   84.280   4.2366 -8.171715 8.600193 
1 1 1    7   32   23 o   37.852   3.8349   15.058   2.8698   16.134   3.8774   13.755   4.2677   39.498   4.9084   36.207   5.8935 3.290798 7.669818 
1 1 1    7   32   24 o   38.830   3.9093   15.444   3.0041   13.352   3.9281   18.391   4.6627   35.738   5.4958   41.922   5.5612 -6.184048 7.818584 
1 1 1    7   32   25 o   26.050   4.5716   7.9133   2.3741   9.2451   2.9822   5.6088   3.9228   29.327   5.2766   22.774   7.4669 6.552710 9.143198 
1 1 1    7   32   26 o   27.711   4.3974   8.2235   2.3112   7.4550   2.8920   9.5818   3.8447   26.113   5.6954   29.310   6.7016 -3.197502 8.794805 
1 1 1    7   32   27 o   82.273   2.8593   68.583   4.5646   64.679   5.7275   75.379   7.5572   79.392   3.6071   85.153   4.4374 -5.760750 5.718533 
1 1 1    7   32   28 o   50.331   3.2691   26.690   3.2111   27.373   4.1520   25.672   5.0654   51.406   4.0385   49.256   5.1419 2.149586 6.538208 
1 1 1    7   32   29 o   16.986   4.3496   2.5768   2.0916   4.3442   2.6361  -0.4264   3.4364   19.860   6.0732   14.113   6.2283 5.746273 8.699130 
1 1 1    7   32   30 o   22.261   4.6005   5.6675   2.2191   6.7797   3.0363   4.3923   3.2512   24.432   6.2009   20.091   6.7977 4.341192 9.201073 
1 1 1    7   32   31 o   30.282   4.4241   11.017   2.5489   13.172   3.2474   7.5589   4.1135   35.313   4.5981   25.251   7.5596 10.06243 8.848145 
1 1 1    7   32   32 o   29.022   4.2434   10.175   2.3986   13.331   3.1604   5.8882   3.6836   35.533   4.4471   22.511   7.2283 13.02203 8.486751 
1 1 1    7   32   33 o   59.313   3.5541   38.001   3.9636   38.101   4.8660   37.806   6.8328   60.199   4.0416   58.426   5.8474 1.773117 7.108191 
1 1 1    7   32   34 o   16.088   5.8661   2.5932   2.4540   2.5932   2.4540  ?   ?    16.088   5.8661  ?   ?       ?      ? 
1 1 1    7   32   35 o   34.325   3.9068   12.598   2.5536   9.4085   3.2761   17.537   4.0765   28.557   5.9336   40.093   5.0837 -11.53653 7.813606 
1 1 1    7   32   36 o   45.266   4.9194   25.113   3.9721   21.948   6.7399   26.798   4.9168   41.094   8.4898   49.439   4.9726 -8.344906 9.838838 
1 1 1    7   32   37 o   32.058   4.0433   10.575   2.4192   6.5921   2.9529   18.706   4.2191   23.268   6.2225   40.847   5.1645 -17.57921 8.086564 
1 1 1    7   32   38 o   26.096   8.2144   10.995   8.0021   14.245   16.322   9.9663   9.1812   26.856   12.504   25.335   10.656 1.521460 16.42887 
1 1 1    7   32   39 o   18.470   6.0096   1.2038   4.4914  -0.0001   5.1998   4.7415   8.9133   15.936   7.2731   21.004   9.5688 -5.068365 12.01920 
1 1 1    7   32   40 o   17.854   5.4514   2.0826   3.6991  -1.0393   5.1555   5.3950   5.3105   15.239   7.0690   20.468   8.3007 -5.229164 10.90287 
1 1 1    7   33    0 o   13.416   5.7590   1.9013   3.9754   1.9013   3.9754   1.9013   3.9754   13.416   8.1445   13.416   8.1445 -0.000000 0.000000 
1 1 1    7   33    1 o   40.302   4.2735   17.231   3.2620   18.890   4.2956   14.971   5.0134   43.089   4.9846   37.515   6.9430 5.573689 8.547048 
1 1 1    7   33    2 o   81.508   3.0134   67.059   4.8702   65.595   6.4471   69.003   7.4324   80.537   4.0026   82.479   4.5056 -1.942375 6.026726 
1 1 1    7   33    3 o   92.326   2.5899   86.105   4.7789   82.654   6.7731   89.527   6.7439   90.464   3.7435   94.189   3.5799 -3.725922 5.179774 
1 1 1    7   33    4 o   23.991   4.9917   5.8595   2.6681   3.4845   3.6847   8.4774   3.8685   19.891   7.1944   28.091   6.9216 -8.199537 9.983376 
1 1 1    7   33    5 o   82.055   2.6676   68.218   4.3617   65.235   6.3598   70.866   5.9933   80.314   3.9594   83.795   3.5761 -3.480766 5.335286 
1 1 1    7   33    6 o   52.975   3.1389   28.655   3.3019   25.469   4.7561   31.621   4.5877   50.059   4.7505   55.892   4.1040 -5.833485 6.277747 
1 1 1    7   33    7 o   24.141   5.5461   5.0268   3.0192   2.9666   3.7006   9.1287   5.2215   19.166   7.1694   29.115   8.4638 -9.948860 11.09216 
1 1 1    7   33    8 o   28.877   5.5718   9.3087   3.4688   12.159   4.5298   5.2679   5.3939   33.699   6.9584   24.055   8.7041 9.643446 11.14361 
1 1 1    7   33    9 o   59.478   2.8258   35.829   3.3590   34.929   4.8014   36.691   4.7008   58.730   4.0877   60.226   3.9026 -1.495987 5.651556 
1 1 1    7   33   10 o   21.582   5.2818   3.6894   2.7384   7.1232   4.6922   1.9158   3.3722   25.990   8.1341   17.174   6.7398 8.816177 10.56354 
1 1 1    7   33   11 o   63.390   3.3809   40.894   4.2689   46.111   6.1653   36.090   5.9167   67.318   4.5792   59.462   4.9752 7.855175 6.761776 
1 1 1    7   33   12 o   77.761   2.9302   60.526   4.4743   65.631   7.1464   57.234   5.7382   80.335   4.4478   75.186   3.8160 5.149376 5.860463 
1 1 1    7   33   13 o  110.728   2.5449  124.025   5.6340  126.053   7.9127  121.939   8.0239  111.665   3.5430  109.790   3.6542 1.874771 5.089823 
1 1 1    7   33   14 o   54.465   2.9267   30.112   3.1874   30.946   4.5418   29.304   4.4743   55.212   4.1130   53.717   4.1646 1.495167 5.853323 
1 1 1    7   33   15 o   46.642   3.4222   21.575   3.1352   18.917   3.9989   25.815   5.0508   43.063   4.6430   50.220   5.0286 -7.156914 6.844322 
1 1 1    7   33   16 o   53.552   2.9025   29.159   3.1078   29.731   4.3780   28.577   4.4124   54.094   4.0467   53.009   4.1619 1.085117 5.804928 
1 1 1    7   33   17 o   11.938   3.8301  -1.4888   1.9798  -1.4233   2.8674  -1.5484   2.7368   12.162   5.5044   11.714   5.3274 0.4480400 7.660281 
1 1 1    7   33   18 o   26.267   4.5741   7.3183   2.4875   10.979   3.6858   4.2561   3.3710   31.996   5.9816   20.537   6.9218 11.45944 9.148297 
1 1 1    7   33   19 o   72.923   3.2069   54.534   4.6771   54.411   6.6188   54.656   6.6100   72.838   4.5435   73.009   4.5269 -0.1703949 6.413738 
1 1 1    7   33   20 o   51.550   5.0473   28.330   5.0005   28.540   8.2829   28.210   6.2725   51.238   8.0828   51.863   6.0472 -0.6257324 10.09459 
1 1 1    7   33   21 o   46.448   3.6634   22.464   3.3547   17.957   4.6659   27.287   4.8269   41.456   5.6276   51.441   4.6916 -9.985752 7.326709 
1 1 1    7   33   22 o  120.978   3.0975  150.189   7.4880  157.674   10.858  143.401   10.340  123.845   4.3835  118.111   4.3774 5.734077 6.194943 
1 1 1    7   33   23 o   52.279   3.9748   29.513   4.0267   24.417   6.1245   33.394   5.3441   47.809   6.4052   56.750   4.7084 -8.941467 7.949607 
1 1 1    7   33   24 o   42.155   5.0317   21.442   3.7761   13.282   6.0443   26.665   4.8359   33.643   8.8598   50.667   4.7722 -17.02411 10.06335 
1 1 1    7   33   25 o   31.919   4.5629   11.364   2.8463   13.578   3.9364   8.9387   4.1205   35.837   5.4921   28.001   7.2883 7.836411 9.125883 
1 1 1    7   33   26 o   43.868   3.6261   20.744   3.0707   22.413   3.9758   18.276   4.8343   46.453   4.2794   41.283   5.8551 5.170166 7.252244 
1 1 1    7   33   27 o   38.916   4.1645   14.983   3.0649   12.420   3.6751   20.838   5.5542   34.139   5.3826   43.692   6.3561 -9.552612 8.329004 
1 1 1    7   33   28 o   14.646   4.2503   0.6228   1.9911  -0.5757   2.5239   2.5978   3.2400   11.942   5.2951   17.351   6.6499 -5.408772 8.500505 
1 1 1    7   33   29 o   22.556   4.7495   5.6527   2.2538   4.9160   2.8625   6.8544   3.6559   20.870   6.3180   24.243   7.0932 -3.373041 9.498960 
1 1 1    7   33   30 o   22.770   4.8129   5.8972   2.3349   5.4175   3.0559   6.5699   3.6191   21.793   6.5139   23.747   7.0870 -1.954163 9.625813 
1 1 1    7   33   31 o   20.957   4.6134   5.0350   2.1580   5.6610   2.9586   4.3235   3.1545   22.160   6.3482   19.754   6.6958 2.405579 9.226784 
1 1 1    7   33   32 o   33.834   4.6243   13.205   2.9394   13.277   3.6793   13.077   4.8873   34.916   5.2688   32.753   7.6010 2.163021 9.248521 
1 1 1    7   33   33 o   23.161   6.2497   1.3122   2.2120   0.2470   2.2807   18.189   9.0782   12.142   5.2163   34.181   11.359 -22.03849 12.49949 
1 1 1    7   33   34 o   22.088   4.7430   5.8102   2.2589   5.8583   2.9357   5.7403   3.5367   22.286   6.3042   21.891   7.0880 0.3952942 9.485942 
1 1 1    7   33   35 o   16.983   5.3219   1.4564   2.3631   1.4730   2.4834   1.2965   7.6869   14.153   5.7023   19.814   8.9874 -5.661120 10.64376 
1 1 1    7   33   36 o   29.397   6.6658   6.8621   2.5716   5.5794   2.6607   25.061   10.022   21.522   5.9739   37.272   11.918 -15.74991 13.33161 
1 1 1    7   33   37 o   15.268   5.2034  -4.3864   4.3985  -2.6022   5.1220  -9.3981   8.5845   14.603   6.8543   15.933   7.8306 -1.329540 10.40677 
1 1 1    7   33   38 o   24.560   6.8353   6.4932   4.9653   0.5305   5.9733   19.826   8.9321   17.019   7.7791   32.101   11.241 -15.08202 13.67061 
1 1 1    7   33   39 o   22.841   5.4548   7.2352   3.4317   1.9138   5.3847   10.875   4.4532   17.473   7.7426   28.210   7.6857 -10.73647 10.90958 
1 1 1    7   34    0 o   22.069   6.7012   7.1148   4.2559   7.1148   4.2559   7.1148   4.2559   22.069   9.4770   22.069   9.4770 -0.000000 0.000000 
1 1 1    7   34    1 o   53.829   3.5331   29.293   3.7576   31.012   5.8490   28.085   4.9034   55.097   5.3079   52.560   4.6646 2.537937 7.066265 
1 1 1    7   34    2 o   74.092   3.1568   56.200   4.5770   53.350   7.1547   58.174   5.9549   72.362   4.9437   75.822   3.9269 -3.460060 6.313520 
1 1 1    7   34    3 o  136.543   2.9333  190.708   7.8377  179.732   12.226  198.366   10.212  132.969   4.5975  140.117   3.6441 -7.147446 5.866552 
1 1 1    7   34    4 o   21.129   4.9750   4.3401   2.5026   5.6810   3.5886   3.0707   3.4917   23.259   7.0805   18.999   6.9905 4.259850 9.949908 
1 1 1    7   34    5 o   15.250   4.5705   0.2047   2.3928   0.9182   3.6805  -0.3176   3.1492   16.487   6.8293   14.013   6.0761 2.474029 9.141053 
1 1 1    7   34    6 o   45.750   3.3026   21.347   3.0125   23.318   4.2688   19.393   4.2519   47.893   4.4566   43.607   4.8752 4.286034 6.605241 
1 1 1    7   34    7 o   33.130   5.3225   12.069   3.4423   13.341   4.6221   10.485   5.1583   35.310   6.7872   30.949   8.2005 4.360704 10.64493 
1 1 1    7   34    8 o   62.414   3.0458   39.000   3.7729   44.607   5.7838   34.847   4.9778   66.249   4.3652   58.580   4.2488 7.669224 6.091536 
1 1 1    7   34    9 f  102.993   2.5824  107.212   5.3099  116.338   7.6265   98.625   7.3975  107.274   3.5547   98.711   3.7470 8.562988 5.164861 
1 1 1    7   34   10 o   99.014   2.5395   99.121   5.0278  100.615   7.2008   97.701   7.0232   99.735   3.6100   98.292   3.5726 1.443459 5.078941 
1 1 1    7   34   11 o   86.248   2.8931   76.283   4.8949   80.018   6.4277   71.127   7.5525   88.928   3.6140   83.567   4.5188 5.361237 5.786229 
1 1 1    7   34   12 o   97.080   2.8298   95.609   5.4015   95.394   7.0231   95.920   8.4514   97.078   3.6172   97.083   4.3527 -0.4615784E-02 5.659524 
1 1 1    7   34   13 o   82.161   2.6306   68.417   4.3223   69.243   6.1074   67.588   6.1179   82.665   3.6941   81.657   3.7461 1.008766 5.261111 
1 1 1    7   34   14 o   19.672   4.8490   3.6969   2.3478   4.0587   3.3831   3.3608   3.2609   20.296   6.9343   19.047   6.7800 1.248869 9.698051 
1 1 1    7   34   15 o   95.295   2.5591   92.095   4.8749   89.530   6.7645   94.866   7.0315   93.923   3.6011   96.668   3.6369 -2.744484 5.118113 
1 1 1    7   34   16 o   40.359   3.8753   16.766   3.0832   17.585   4.8277   16.202   4.0067   41.078   5.8762   39.639   5.0540 1.438881 7.750667 
1 1 1    7   34   17 o   81.175   3.1307   67.516   5.0812   67.565   7.1026   67.466   7.2720   81.229   4.3720   81.121   4.4822 0.1082687 6.261358 
1 1 1    7   34   18 o   76.730   4.3865   65.997   5.9771   51.858   10.600   72.587   7.2373   69.313   7.6467   84.148   4.3003 -14.83514 8.772991 
1 1 1    7   34   19 o   39.561   4.1957   15.940   3.1749   18.138   5.4709   14.824   3.8986   41.325   6.6194   37.796   5.1574 3.528133 8.391379 
1 1 1    7   34   20 o  103.770   2.8725  110.568   5.8324  111.777   7.5369  108.764   9.2087  104.742   3.5978  102.799   4.4790 1.943069 5.745061 
1 1 1    7   34   21 o   30.680   4.5615   10.492   2.7318   11.984   3.6333   8.5521   4.1436   33.823   5.3711   27.537   7.3743 6.286146 9.122955 
1 1 1    7   34   22 o   43.030   3.7307   19.651   3.1322   20.850   4.0946   17.961   4.8631   44.878   4.5619   41.182   5.9044 3.695232 7.461408 
1 1 1    7   34   23 o   17.616   5.0137   2.0607   2.6690   1.4460   4.3668   2.4272   3.3722   17.762   7.4031   17.471   6.7635 0.2901535 10.02750 
1 1 1    7   34   24 f   46.988   3.4441   23.189   3.1899   23.375   4.1881   22.932   4.9227   47.407   4.4172   46.570   5.2853 0.8373146 6.888129 
1 1 1    7   34   25 f   38.678   6.1904   17.519   4.2673   18.346   8.4376   17.235   4.9465   37.507   10.713   39.849   6.2067 -2.341122 12.38075 
1 1 1    7   34   26 o   56.315   3.7690   33.717   4.2172   34.260   6.3501   33.289   5.6408   56.531   5.6165   56.100   5.0275 0.4307442 7.537960 
1 1 1    7   34   27 o   38.009   3.8863   15.405   2.9254   14.721   3.8450   16.346   4.5080   37.164   5.1729   38.855   5.8011 -1.690582 7.772516 
1 1 1    7   34   28 o   74.695   3.0100   58.605   4.3906   59.058   5.6543   57.918   6.9679   75.448   3.7471   73.943   4.7116 1.504440 6.020007 
1 1 1    7   34   29 o   30.186   4.4533   9.8017   2.5109   8.2717   3.0930   12.759   4.3002   27.065   5.8786   33.307   6.6910 -6.241514 8.906612 
1 1 1    7   34   30 o   80.856   3.4239   69.843   5.0144   69.643   5.9637   70.325   9.2634   81.822   3.6443   79.890   5.7976 1.932030 6.847795 
1 1 1    7   34   31 o   48.285   3.5990   24.451   3.3677   22.031   4.1941   28.843   5.6503   45.369   4.6222   51.201   5.5177 -5.832424 7.197954 
1 1 1    7   34   32 o   29.866   4.2462   9.4902   2.4886   5.3399   3.1635   16.228   4.0309   21.259   6.6841   38.473   5.2387 -17.21365 8.492372 
1 1 1    7   34   33 o   16.571   5.1497   1.4400   2.1718   1.5785   2.2738   0.0000   7.3311   14.059   5.5291   19.083   8.6895 -5.023440 10.29945 
1 1 1    7   34   34 o   15.802   5.0992   0.9111   2.3195   1.3396   2.4081  -4.5954   8.6324   13.799   5.5922   17.805   8.5285 -4.006324 10.19844 
1 1 1    7   34   35 o   22.498   5.9491   5.3912   2.5716   4.9490   2.7117   9.3420   8.1059   20.231   6.1542   24.765   10.183 -4.534304 11.89815 
1 1 1    7   34   36 o   22.771   4.5151   6.1968   2.1389   4.9127   2.8044   7.9827   3.3072   20.111   6.2873   25.432   6.4818 -5.321018 9.030179 
1 1 1    7   34   37 o   22.304   4.1680   4.4495   2.1009   0.9519   2.5355   12.111   3.7527   13.199   5.5782   31.409   6.1945 -18.20977 8.335923 
1 1 1    7   34   38 o   14.599   4.7253  -0.3831   3.0279  -1.5764   5.1338   0.2534   3.7494   14.862   6.9553   14.336   6.3984 0.5255890 9.450695 
1 1 1    7   35    0 o   65.251   2.9315   43.404   5.3653   43.404   5.3653   43.404   5.3653   65.251   4.1457   65.251   4.1457 -0.000000 0.000000 
1 1 1    7   35    1 o   48.414   3.3827   24.031   3.2566   26.303   4.5377   21.618   4.6764   50.847   4.4621   45.981   5.0852 4.866352 6.765306 
1 1 1    7   35    2 o   90.050   2.6563   82.093   4.7838   82.590   6.7476   81.591   6.7831   90.330   3.7349   89.770   3.7780 0.5601425 5.312552 
1 1 1    7   35    3 o  106.656   2.9357  116.153   6.1400  111.825   9.5789  119.171   7.9995  104.791   4.5704  108.520   3.6857 -3.729103 5.871399 
1 1 1    7   35    4 o   60.739   3.1991   37.506   3.8026   37.826   6.0427   37.296   4.8929   60.843   4.9658   60.635   4.0347 0.2079735 6.398268 
1 1 1    7   35    5 o   24.020   5.4680   6.0815   3.0242   4.2057   4.8842   7.2477   3.8513   22.123   8.2443   25.917   7.1851 -3.793968 10.93591 
1 1 1    7   35    6 o   46.917   3.8790   21.606   3.5506   18.141   4.4623   27.586   5.8618   42.058   5.3049   51.775   5.6608 -9.716644 7.758005 
1 1 1    7   35    7 o   55.835   3.3353   32.331   3.6414   28.872   5.5870   34.885   4.8013   53.058   5.2649   58.611   4.0959 -5.553001 6.670510 
1 1 1    7   35    8 o  140.068   2.9076  197.890   7.9714  206.192   12.758  192.574   10.210  142.252   4.4844  137.883   3.7023 4.368973 5.815181 
1 1 1    7   35    9 o   59.246   2.9698   35.815   3.5072   33.357   5.0411   38.120   4.8825   57.220   4.4050   61.272   3.9843 -4.051823 5.939550 
1 1 1    7   35   10 o   89.648   2.6140   81.513   4.6830   80.496   6.7329   82.465   6.5179   89.079   3.7792   90.217   3.6123 -1.138214 5.227928 
1 1 1    7   35   11 o   45.981   3.5975   22.576   3.1649   16.088   4.6534   28.160   4.3172   39.374   5.9093   52.589   4.1047 -13.21474 7.195007 
1 1 1    7   35   12 o   84.129   3.1644   72.421   5.3240   73.169   7.5810   71.692   7.4785   84.554   4.4829   83.703   4.4673 0.8509903 6.328769 
1 1 1    7   35   13 o   18.764   5.0018   2.8755   2.4297   3.0803   4.3370   2.7819   2.9332   19.878   7.6755   17.649   6.4155 2.228889 10.00356 
1 1 1    7   35   14 o  117.034   2.8549  138.467   6.5483  146.097   10.467  133.559   8.3940  119.452   4.3811  114.616   3.6618 4.836571 5.709862 
1 1 1    7   35   15 o   59.250   3.5755   36.112   4.2125   41.889   6.1713   31.072   5.7643   63.747   4.8404   54.753   5.2639 8.994144 7.151073 
1 1 1    7   35   16 o  104.775   3.4168  113.297   6.4631  113.205   7.6563  113.522   12.056  105.426   3.6311  104.124   5.7890 1.302223 6.833592 
1 1 1    7   35   17 o   49.549   3.2891   25.289   3.2305   25.189   4.2915   25.420   4.9073   49.534   4.3319   49.565   4.9504 -0.3120041E-01 6.578147 
1 1 1    7   35   18 o   75.825   3.5852   60.456   5.3523   53.960   8.0126   65.690   7.1922   71.804   5.5795   79.847   4.5038 -8.042809 7.170423 
1 1 1    7   35   19 o   22.704   4.9779   5.4784   2.4669   4.6162   3.2052   6.7312   3.8639   20.822   6.7483   24.585   7.3198 -3.763206 9.955866 
1 1 1    7   35   20 o   32.357   4.5166   11.305   2.8647   9.2480   3.9116   13.685   4.2069   28.748   6.8841   35.965   5.8486 -7.217615 9.033101 
1 1 1    7   35   21 o   80.805   2.9766   67.386   4.7200   67.350   6.1183   67.439   7.4182   81.025   3.7756   80.585   4.6027 0.4398804 5.953136 
1 1 1    7   35   22 o   33.475   4.3724   12.280   2.7979   12.398   3.6087   12.102   4.4301   34.259   5.2667   32.690   6.9809 1.568802 8.744781 
1 1 1    7   35   23 o   20.544   4.9004   4.4517   2.3800   3.7470   3.1688   5.3635   3.6048   19.097   6.6949   21.990   7.1579 -2.892700 9.800858 
1 1 1    7   35   24 o   62.451   4.7568   43.461   4.8965   43.937   5.5853   41.879   10.178   64.928   4.3011   59.973   8.4858 4.954765 9.513595 
1 1 1    7   35   25 o   80.879   3.1490   68.555   5.0860   65.777   7.2838   71.197   7.1049   79.157   4.6008   82.602   4.3007 -3.444481 6.297905 
1 1 1    7   35   26 o   22.382   4.8147   5.4452   2.4705   3.0346   3.3432   8.3449   3.6667   17.979   6.7942   26.786   6.8236 -8.807867 9.629315 
1 1 1    7   35   27 o   61.920   3.6637   41.160   4.4965   40.463   6.7797   41.708   6.0079   61.151   5.5434   62.689   4.7919 -1.537994 7.327464 
1 1 1    7   35   28 o   14.915   4.6466  -0.5984   2.8397  -4.2855   4.5911   1.6863   3.6139   13.357   6.3443   16.472   6.7906 -3.115400 9.293150 
1 1 1    7   35   29 o   25.199   5.9689   7.9218   3.5451   7.9807   5.0017   7.8623   5.0253   25.280   8.4314   25.118   8.4513 0.1620255 11.93789 
1 1 1    7   35   30 f   22.780   6.3899   2.6327   2.4328   1.7433   2.5212   14.645   9.2652   14.758   5.8164   30.801   11.379 -16.04303 12.77971 
1 1 1    7   35   31 o   30.200   6.6111   9.4350   3.0558   8.4883   3.2187   18.082   9.7278   26.990   6.1050   33.410   11.728 -6.420017 13.22224 
1 1 1    7   35   32 o   32.469   6.4818   10.439   2.9563   9.2657   3.1075   21.624   9.5934   28.421   5.6677   36.517   11.659 -8.095518 12.96356 
1 1 1    7   35   33 o   23.845   5.6443   7.9765   3.2089   9.0253   3.5113   2.6607   7.9049   27.211   6.5262   20.480   9.2108 6.730999 11.28851 
1 1 1    7   35   34 o   21.059   4.4261   5.2197   2.0419   3.7101   2.7304   7.1352   3.0756   17.933   6.2214   24.186   6.2973 -6.253271 8.852225 
1 1 1    7   35   35 o   14.980   4.2155   1.9295   1.9848   3.0608   2.3455  -0.9237   3.7248   16.475   5.7614   13.485   6.1553 2.989856 8.430943 
1 1 1    7   35   36 o   19.172   4.5286   4.6891   2.1064   5.5692   2.6061   3.0312   3.5770   21.269   5.9152   17.076   6.8587 4.192709 9.057122 
1 1 1    7   35   37 o   23.186   5.5676   7.7806   3.6191   1.7712   5.9276   11.352   4.5698   17.713   7.9707   28.659   7.7757 -10.94602 11.13525 
1 1 1    7   36    0 o   46.334   3.5534   22.474   4.5607   22.474   4.5607   22.474   4.5607   46.334   5.0253   46.334   5.0253 -0.000000 0.000000 
1 1 1    7   36    1 o   49.748   3.4495   25.265   3.4263   23.341   4.7257   27.398   4.9750   47.739   4.9495   51.757   4.8062 -4.018002 6.899030 
1 1 1    7   36    2 o   40.613   4.1438   17.618   3.1675   12.702   4.4912   22.483   4.4679   34.336   6.7814   46.891   4.7641 -12.55433 8.287612 
1 1 1    7   36    3 o   94.541   3.1373   90.580   5.7092   89.077   7.1381   93.249   9.5116   93.700   3.8090   95.381   4.9861 -1.681290 6.274537 
1 1 1    7   36    4 o   22.852   5.2887   5.3927   2.7970   6.0061   3.9006   4.7434   4.0128   23.794   7.4102   21.911   7.5480 1.883219 10.57746 
1 1 1    7   36    5 o   70.893   3.2506   49.273   4.4940   42.376   5.6400   61.269   7.4374   64.449   4.3755   77.337   4.8084 -12.88798 6.501241 
1 1 1    7   36    6 o   70.626   3.8193   49.503   4.7173   55.653   9.5133   47.498   5.4321   72.922   6.5229   68.331   3.9749 4.591225 7.638625 
1 1 1    7   36    7 o  120.613   3.8738  147.244   7.8616  156.564   16.543  144.525   8.9350  121.960   6.7820  119.266   3.7459 2.694626 7.747690 
1 1 1    7   36    8 o   58.361   5.2741   41.782   4.5326   27.971   9.3749   45.995   5.1780   49.493   9.8200   67.229   3.8510 -17.73628 10.54814 
1 1 1    7   36    9 f   43.649   4.0441   19.424   3.3720   21.139   5.7786   18.539   4.1522   44.856   6.4413   42.443   4.8916 2.413521 8.088109 
1 1 1    7   36   10 o   23.988   5.2980   5.8126   2.7410   7.8651   4.5895   4.6746   3.4175   26.730   7.9815   21.246   6.9694 5.483736 10.59605 
1 1 1    7   36   11 o   39.826   3.8248   16.179   3.0170   18.461   4.6828   14.560   3.9448   42.148   5.5551   37.504   5.2591 4.644043 7.649682 
1 1 1    7   36   12 o   38.188   3.6053   15.045   2.7346   15.487   4.1397   14.702   3.6425   38.617   5.3600   37.759   4.8234 0.8579292 7.210685 
1 1 1    7   36   13 o   55.959   3.7987   33.960   3.9972   37.754   5.0681   27.716   6.5019   60.704   4.1744   51.214   6.3477 9.489925 7.597310 
1 1 1    7   36   14 o   27.969   5.0979   9.2036   3.0670   12.451   3.9798   4.4540   4.8127   33.960   6.0794   21.978   8.1851 11.98148 10.19579 
1 1 1    7   36   15 o   58.479   3.1837   35.251   3.7032   35.672   5.0033   34.741   5.5071   58.959   4.2430   57.998   4.7477 0.9606323 6.367376 
1 1 1    7   36   16 o   29.021   4.8484   9.6881   2.7961   11.619   3.7011   7.1207   4.2675   32.771   5.8584   25.272   7.7269 7.498852 9.696733 
1 1 1    7   36   17 o   98.942   3.4760  101.288   6.8562   94.228   9.2550  109.875   10.207   95.186   4.8615  102.697   4.9695 -7.511093 6.951973 
1 1 1    7   36   18 f  100.104   2.6329  102.510   5.2685  100.524   7.3097  104.658   7.6004   99.118   3.6874  101.090   3.7592 -1.972458 5.265775 
1 1 1    7   36   19 o   48.403   3.4244   24.410   3.2921   24.093   4.3947   24.815   4.9695   48.159   4.5626   48.647   5.1077 -0.4876060 6.848839 
1 1 1    7   36   20 o   19.801   5.0561   3.8340   2.6197   5.0541   3.6187   2.4905   3.7974   21.563   7.1717   18.040   7.1292 3.523006 10.11226 
1 1 1    7   36   21 o   54.545   3.2968   31.357   3.5437   32.471   4.6883   29.872   5.4122   55.919   4.1921   53.171   5.0895 2.747952 6.593647 
1 1 1    7   36   22 o   15.630   5.2464  -1.0896   2.6955  -0.4258   2.8163  -8.3357   9.3051   12.803   5.6456   18.458   8.8445 -5.655355 10.49274 
1 1 1    7   36   23 o   63.946   3.0509   41.959   3.8421   38.883   4.9489   46.626   6.0957   61.206   4.0428   66.686   4.5704 -5.479839 6.101899 
1 1 1    7   36   24 o   63.131   3.1094   42.207   3.8563   44.067   5.0810   39.680   5.9225   65.106   3.9021   61.155   4.8422 3.950893 6.218801 
1 1 1    7   36   25 o   49.278   3.4468   25.474   3.3730   22.853   4.4608   28.974   5.1542   46.398   4.8071   52.159   4.9409 -5.761009 6.893536 
1 1 1    7   36   26 o   43.350   6.4801   21.501   4.5988   19.991   5.1519   27.420   10.202   42.597   6.0472   44.103   11.463 -1.506016 12.96014 
1 1 1    7   36   27 o   42.271   4.5783   19.010   3.8706   19.010   3.8706  ?   ?    42.271   4.5783  ?   ?       ?      ? 
1 1 1    7   36   28 o   13.958   5.9821   0.5177   2.9870   0.5177   2.9870  ?   ?    13.958   5.9821  ?   ?       ?      ? 
1 1 1    7   36   29 o   19.075   6.1143   0.8069   4.0764   0.5404   4.5297   1.9420   9.3492   16.369   7.1917   21.782   9.8903 -5.413595 12.22865 
1 1 1    7   36   30 o   30.046   5.9633   12.410   3.6653   9.4438   7.2759   13.418   4.2431   26.276   9.9957   33.815   6.5060 -7.539282 11.92654 
1 1 1    7   36   31 o   40.298   5.9726   12.493   3.1539   9.8750   3.3123   37.904   10.321   29.136   5.8903   51.460   10.392 -22.32406 11.94511 
1 1 1    7   36   32 o   59.323   3.1500   36.254   3.6100   30.671   4.4547   46.935   6.1614   53.328   4.1767   65.318   4.7165 -11.99021 6.300009 
1 1 1    7   36   33 o   18.121   4.7514   3.2490   2.2109   2.1576   2.7181   5.3831   3.8008   15.393   6.0479   20.848   7.3299 -5.455152 9.502840 
1 1 1    7   36   34 o   16.286   4.6253   2.2474   2.1195   1.5399   2.5142   3.9850   3.9403   14.015   5.7015   18.557   7.2846 -4.542078 9.250578 
1 1 1    7   36   35 o   22.408   5.1315   6.3860   2.5460   5.3821   3.1835   8.1672   4.2407   20.526   6.7266   24.291   7.7512 -3.765533 10.26297 
1 1 1    7   36   36 o   14.583   4.0879   1.7939   1.8657   3.1440   2.5456   0.2269   2.7425   16.512   5.9790   12.653   5.5764 3.859733 8.175897 
1 1 1    7   37    0 o  111.969   3.4401  127.887   10.850  127.887   10.850  127.887   10.850  111.969   4.8651  111.969   4.8651 -0.000000 0.000000 
1 1 1    7   37    1 o   44.177   4.9607   22.173   3.8700   17.636   6.6477   24.499   4.7597   39.565   8.6395   48.788   4.8779 -9.222393 9.921438 
1 1 1    7   37    2 f   38.872   5.3294   18.432   3.7303   11.163   6.4041   22.165   4.5892   31.358   9.4414   46.386   4.9468 -15.02766 10.65879 
1 1 1    7   37    3 o   34.174   5.4353   12.834   3.4455   13.196   6.0597   12.661   4.1885   34.089   8.8223   34.260   6.3512 -0.1716957 10.87058 
1 1 1    7   37    4 o   96.869   3.4784   96.640   6.7252   96.323   9.2178   97.000   9.8338   96.789   4.7618   96.950   5.0716 -0.1609726 6.956738 
1 1 1    7   37    5 o   65.430   4.8369   46.159   6.0643   41.942   9.8129   48.765   7.7136   62.380   7.8653   68.479   5.6321 -6.098488 9.673876 
1 1 1    7   37    6 o   46.510   4.0087   22.511   3.4753   22.555   6.1275   22.490   4.2197   46.204   6.6310   46.817   4.5066 -0.6125870 8.017412 
1 1 1    7   37    7 o   26.331   5.1133   7.6607   2.7958   6.5420   3.9663   8.7656   3.9415   24.494   7.4413   28.167   7.0150 -3.672924 10.22655 
1 1 1    7   37    8 o   33.846   4.8236   12.784   3.0548   11.075   5.1119   13.733   3.8098   31.314   8.1024   36.379   5.2363 -5.065519 9.647183 
1 1 1    7   37    9 o   73.953   3.3210   56.298   4.8910   57.396   7.2873   55.398   6.5980   74.514   4.8898   73.392   4.4950 1.122574 6.641991 
1 1 1    7   37   10 o   34.446   5.2832   13.172   3.4029   13.268   5.7821   13.121   4.2090   34.088   8.5006   34.804   6.2761 -0.7158699 10.56645 
1 1 1    7   37   11 o   38.348   5.0236   16.032   3.7634   14.516   5.3420   17.525   5.3026   36.048   7.6423   40.649   6.5225 -4.601410 10.04725 
1 1 1    7   37   12 o   35.888   4.6970   13.500   3.2553   9.8752   4.2526   18.631   5.0592   29.735   7.2142   42.042   6.0168 -12.30712 9.393984 
1 1 1    7   37   13 o   17.436   4.9430   1.9549   2.6242   2.2237   3.6044   1.6516   3.8279   17.619   6.9511   17.253   7.0297 0.3661404 9.886067 
1 1 1    7   37   14 o   70.730   3.1325   51.954   4.3385   53.113   5.6350   50.268   6.7986   71.952   3.9158   69.508   4.8905 2.443123 6.265048 
1 1 1    7   37   15 o   56.234   3.1834   33.166   3.5064   25.922   4.9920   40.221   4.9262   49.865   5.0055   62.603   3.9345 -12.73833 6.366745 
1 1 1    7   37   16 o   65.092   3.5173   44.062   4.4064   44.921   7.3119   43.573   5.5217   65.215   5.6060   64.968   4.2495 0.2464447 7.034623 
1 1 1    7   37   17 o   41.327   3.5930   17.920   2.9426   14.932   4.0644   21.212   4.2658   37.578   5.4080   45.076   4.7319 -7.497807 7.185911 
1 1 1    7   37   18 o   42.768   3.4801   19.176   2.9729   17.968   4.0985   20.517   4.3187   41.335   4.9577   44.202   4.8852 -2.867062 6.960153 
1 1 1    7   37   19 o   49.973   5.0041   19.816   3.7944   16.260   4.0758   42.941   10.393   39.163   5.2036   60.783   8.5491 -21.61953 10.00826 
1 1 1    7   37   20 o   33.316   6.3210   14.705   3.9149   15.778   4.2693   9.0337   9.8143   38.390   5.5604   28.241   11.354 10.14917 12.64203 
1 1 1    7   37   21 o   58.673   5.2625   35.670   5.4307   32.329   6.2309   46.230   11.077   54.833   5.6818   62.513   8.8596 -7.680611 10.52502 
1 1 1    7   37   22 o   47.693   6.3527   26.873   4.2936   26.497   4.6779   28.885   10.817   50.077   4.6707   45.309   11.816 4.768040 12.70533 
1 1 1    7   37   23 o   47.651   6.0756   25.844   4.2521   25.030   4.6682   29.813   10.304   48.557   4.8069   46.745   11.160 1.812210 12.15119 
1 1 1    7   37   24 f   47.135   5.7951   22.338   4.0043   20.254   4.3500   33.907   10.249   43.538   4.9956   50.732   10.458 -7.194000 11.59015 
1 1 1    7   37   25 o   41.266   4.8475   18.222   4.0008   18.222   4.0008  ?   ?    41.266   4.8475  ?   ?       ?      ? 
1 1 1    7   37   26 o   31.431   5.0675   11.692   3.2692   7.4847   4.4913   16.434   4.7676   24.642   7.9885   38.220   6.2370 -13.57782 10.13490 
1 1 1    7   37   27 o   38.668   4.1015   17.150   2.9861   18.799   3.9196   14.869   4.6097   41.807   4.6878   35.529   6.7317 6.278698 8.203059 
1 1 1    7   37   28 o   30.961   4.7412   11.419   2.9273   8.4016   4.1505   14.405   4.1292   25.996   7.5424   35.925   5.7469 -9.928963 9.482307 
1 1 1    7   37   29 o   24.397   4.8672   7.2981   2.6069   9.7397   3.6225   4.6752   3.7546   28.622   6.4783   20.173   7.2657 8.448475 9.734409 
1 1 1    7   37   30 o   34.466   6.3266   15.265   3.1822   14.931   3.3562   18.237   10.011   37.082   4.5255   31.850   11.816 5.231276 12.65327 
1 1 1    7   37   31 o   19.592   5.2955   4.1163   2.9409   6.6185   4.4924   2.2399   3.8903   22.429   7.9605   16.755   6.9858 5.674057 10.59109 
1 1 1    7   37   32 o   30.603   5.8592   13.963   3.8362   9.1663   7.0067   16.016   4.5844   24.845   9.7222   36.362   6.5421 -11.51730 11.71838 
1 1 1    7   37   33 o   21.513   5.1082   6.3108   2.6712   7.2587   3.2746   4.4256   4.6181   23.777   6.6364   19.249   7.7676 4.528368 10.21647 
1 1 1    7   37   34 o   21.657   5.0691   5.7197   2.4677   4.4209   3.0435   8.2121   4.2162   18.918   6.5679   24.395   7.7231 -5.477077 10.13828 
1 1 1    7   37   35 o   48.823   3.6241   27.215   3.5060   22.774   4.7174   32.696   5.2403   44.137   5.3440   53.509   4.8967 -9.371941 7.248172 
1 1 1    7   38    0 o   10.207   5.0221  -3.5361   4.9337  -3.5361   4.9337  -3.5361   4.9337   10.207   7.1023   10.207   7.1023 -0.000000 0.000000 
1 1 1    7   38    1 o   31.836   5.6937   10.787   3.3699   9.7866   3.9865   13.291   6.3077   29.777   6.8348   33.895   9.1081 -4.117758 11.38741 
1 1 1    7   38    2 f   23.620   5.9404   4.9366   3.2573   3.7380   3.8403   8.0099   6.1494   20.076   7.3365   27.164   9.3450 -7.087910 11.88081 
1 1 1    7   38    3 o   14.614   4.7889  -2.5614   3.0611  -1.4783   3.5649  -5.6020   5.9730   13.659   6.1620   15.569   7.3323 -1.910277 9.577729 
1 1 1    7   38    4 o   19.420   5.5851   1.9064   3.6318   4.8251   4.0131 -11.3001   8.5364   21.796   7.5444   17.044   8.2376 4.751976 11.17030 
1 1 1    7   38    5 o   92.441   4.3285   88.592   7.2876   86.583   8.6475   93.517   13.538   91.609   4.7198   93.272   7.2572 -1.662941 8.656991 
1 1 1    7   38    6 o   43.601   4.9837   18.322   3.9691   15.662   4.6218   25.794   7.7467   38.590   5.9883   48.612   7.9679 -10.02153 9.967304 
1 1 1    7   38    7 o   40.944   4.9536   17.076   3.7022   15.155   4.4192   21.599   6.7802   37.985   5.8170   43.903   8.0196 -5.918427 9.907185 
1 1 1    7   38    8 o   40.672   5.7339   17.391   4.6642   17.391   4.6642  ?   ?    40.672   5.7339  ?   ?       ?      ? 
1 1 1    7   38    9 o   19.630   5.7694   2.2463   3.4301   3.0759   3.9060  -0.5497   7.1707   19.117   7.3088   20.142   8.9289 -1.024628 11.53878 
1 1 1    7   38   10 o  108.770   4.3905  127.409   8.6416  129.638   10.326  122.199   15.788  111.864   4.6153  105.675   7.4703 6.188805 8.780967 
1 1 1    7   38   11 o   76.243   3.8635   61.397   5.8507   67.944   8.1715   54.511   8.3809   80.696   5.0632   71.790   5.8371 8.905373 7.727030 
1 1 1    7   38   12 o   60.894   5.2012   37.711   5.5619   34.799   6.3876   46.840   11.310   57.486   5.5557   64.302   8.7946 -6.815247 10.40247 
1 1 1    7   38   13 o   27.767   6.1381   9.0404   3.8844   10.886   5.1171   6.5303   5.9670   30.610   8.1938   24.924   9.1414 5.685333 12.27618 
1 1 1    7   38   14 o   25.503   6.3995   6.9538   3.9560   6.1369   4.8982   8.4862   6.7089   23.761   8.3243   27.244   9.7222 -3.482622 12.79899 
1 1 1    7   38   15 o   55.702   5.0063   27.558   4.9647   20.011   5.6646   52.562   10.311   42.826   6.6135   68.577   7.5175 -25.75116 10.01256 
1 1 1    7   38   16 f   64.191   3.6751   42.173   4.4394   39.460   5.3630   48.079   7.9127   61.554   4.3563   66.828   5.9202 -5.273857 7.350286 
1 1 1    7   38   17 o   39.743   4.8474   16.394   3.4056   14.740   3.9766   20.943   6.5959   37.205   5.3442   42.280   8.0889 -5.074371 9.694863 
1 1 1    7   38   18 o   53.069   5.9182   31.872   4.3765   31.439   4.7737   34.152   10.958   54.897   4.3479   51.241   11.009 3.656319 11.83644 
1 1 1    7   38   19 o   44.886   6.3241   23.583   3.9879   23.297   4.3188   25.240   10.388   47.093   4.5854   42.678   11.788 4.415691 12.64816 
1 1 1    7   38   20 o   26.050   5.0818   7.7676   2.7992   5.4548   3.7644   10.628   4.1865   21.928   7.3146   30.171   7.0566 -8.243208 10.16360 
1 1 1    7   38   21 o   17.759   4.8934   2.7093   2.4949   2.4467   3.3655   3.0295   3.7172   17.166   6.7338   18.352   7.1018 -1.185854 9.786707 
1 1 1    7   38   22 o   36.007   4.4227   14.506   3.1188   14.461   4.3405   14.555   4.4842   36.284   5.9812   35.730   6.5168 0.5544319 8.845499 
1 1 1    7   38   23 o   48.736   3.6225   25.449   3.5006   24.462   4.6235   26.775   5.3587   47.829   4.8334   49.644   5.3971 -1.814735 7.245073 
1 1 1    7   38   24 f   61.001   3.8520   39.540   4.2793   37.860   5.0639   43.735   8.0035   59.847   4.2307   62.154   6.4384 -2.307365 7.704013 
1 1 1    7   38   25 f   53.224   3.7194   30.924   3.9518   29.971   5.3976   32.026   5.8017   52.439   5.1466   54.009   5.3711 -1.570190 7.438791 
1 1 1    7   38   26 o   18.878   5.0625   3.6379   2.6924   4.8216   3.6600   2.2421   3.9747   20.447   7.1925   17.310   7.1262 3.137339 10.12493 
1 1 1    7   38   27 o   24.272   5.3498   7.4318   2.9494   5.6863   4.5123   8.7339   3.8972   21.859   7.9560   26.684   7.1543 -4.825312 10.69962 
1 1 1    7   38   28 o   24.222   5.1114   7.2217   2.7271   9.4511   3.9993   5.2843   3.7284   27.521   7.1881   20.923   7.2689 6.597910 10.22282 
1 1 1    7   38   29 o   48.454   3.6929   26.459   3.5563   27.645   4.8593   25.091   5.2186   49.982   4.8610   46.926   5.5605 3.056541 7.385736 
1 1 1    7   38   30 o   18.167   4.2554   3.4097   2.2271   6.6018   2.8878  -1.2746   3.4983   23.403   6.1061   12.932   5.9286 10.47100 8.510715 
1 1 1    7   38   31 o   42.587   3.9698   20.713   3.3407   19.121   4.3445   23.017   5.2254   40.923   5.3082   44.251   5.9044 -3.328045 7.939650 
1 1 1    7   38   32 o   15.066   4.2558   1.3080   1.7489   0.2808   2.0233   4.3433   3.4780   11.318   4.8884   18.815   6.9679 -7.497380 8.511585 
1 1 1    7   38   33 o   36.637   5.4519   18.208   3.8593   16.473   6.0750   19.381   4.9973   33.288   8.9357   39.987   6.2486 -6.699230 10.90378 
1 1 1    7   39    0 o   14.674   6.3304   2.5148   4.8563   2.5148   4.8563   2.5148   4.8563   14.674   8.9525   14.674   8.9525 -0.000000 0.000000 
1 1 1    7   39    1 o   35.839   5.5852   14.658   3.8954   15.329   5.4229   13.942   5.5993   36.849   7.6171   34.828   8.1706 2.021385 11.17048 
1 1 1    7   39    2 o   35.998   5.5694   14.909   3.9792   11.466   5.8793   17.818   5.4055   31.271   8.9458   40.724   6.6367 -9.453133 11.13882 
1 1 1    7   39    3 o   34.996   6.8132   15.108   4.7197   16.055   5.5307   12.572   9.0529   37.746   7.5931   32.246   11.315 5.500847 13.62647 
1 1 1    7   39    4 o   29.897   5.4038   9.7546   3.2315   13.072   5.1083   7.5411   4.1725   33.918   7.7039   25.877   7.5799 8.041187 10.80764 
1 1 1    7   39    5 o   69.852   3.0751   50.353   4.2956   50.502   6.1244   50.209   6.0265   69.939   4.3784   69.765   4.3192 0.1735764 6.150228 
1 1 1    7   39    6 o   46.700   4.4623   23.550   4.0740   24.868   5.3422   21.719   6.2980   48.639   5.4917   44.762   7.0349 3.876972 8.924649 
1 1 1    7   39    7 o   24.557   5.4388   6.7214   2.9675   6.8771   4.1222   6.5539   4.2753   24.793   7.5971   24.320   7.7850 0.4722939 10.87757 
1 1 1    7   39    8 o   39.269   3.9952   16.177   3.1138   17.242   4.7579   15.379   4.1181   40.294   5.9040   38.243   5.3841 2.050682 7.990347 
1 1 1    7   39    9 o   88.391   2.7540   80.335   4.8667   83.363   6.9195   77.371   6.8462   90.073   3.8410   86.710   3.9478 3.362801 5.508049 
1 1 1    7   39   10 o   55.119   3.4448   32.125   3.7511   27.509   5.4239   36.357   5.1934   51.052   5.3122   59.187   4.3873 -8.135128 6.889660 
1 1 1    7   39   11 o   19.128   5.2131   2.8712   2.8409   1.4786   3.7689   4.7035   4.3232   16.788   6.9298   21.468   7.7901 -4.679857 10.42625 
1 1 1    7   39   12 o   32.031   4.6389   11.530   2.8678   11.678   3.9241   11.359   4.2014   32.403   6.2792   31.658   6.8301 0.7453346 9.277847 
1 1 1    7   39   13 o   34.422   4.3957   12.971   2.9522   11.442   4.0505   14.704   4.3118   31.863   6.5804   36.980   5.8299 -5.116413 8.791417 
1 1 1    7   39   14 o   51.098   4.1691   30.038   3.9228   20.584   6.1329   36.584   5.1032   42.948   7.1399   59.248   4.3066 -16.29953 8.338163 
1 1 1    7   39   15 o   93.473   3.3897   92.381   6.3029   84.849   9.1079   99.302   8.7312   89.505   5.0880   97.441   4.4803 -7.936508 6.779384 
1 1 1    7   39   16 o   18.824   5.4398   2.4508   3.2334   2.0136   4.9121   2.7850   4.2952   18.787   7.8425   18.861   7.5405 -0.7307625E-01 10.87954 
1 1 1    7   39   17 o  120.288   3.1875  156.941   7.3597  129.926   11.477  175.806   9.5912  110.223   5.2064  130.352   3.6789 -20.12869 6.375088 
1 1 1    7   39   18 o   22.890   5.2057   6.1576   2.7531   7.1944   3.5306   4.5490   4.3977   24.852   6.8757   20.928   7.8182 3.923655 10.41150 
1 1 1    7   39   19 o   37.439   4.2469   14.877   3.0524   12.406   3.8635   18.980   4.9792   33.256   6.0308   41.623   5.9813 -8.367188 8.493893 
1 1 1    7   39   20 o   29.530   5.3498   10.502   3.1757   11.008   4.3314   9.9139   4.6698   30.521   7.2031   28.539   7.9118 1.982868 10.69956 
1 1 1    7   39   21 o   29.590   5.5978   10.784   3.3749   10.948   4.6226   10.597   4.9389   29.989   7.6748   29.190   8.1511 0.7990551 11.19568 
1 1 1    7   39   22 o   25.555   6.2044   7.9252   3.9795   11.507   5.8149   4.7701   5.4578   29.621   9.0123   21.490   8.5297 8.130749 12.40875 
1 1 1    7   39   23 o   54.089   4.8704   33.970   5.2592   36.229   7.4733   31.753   7.4026   56.116   6.6588   52.061   7.1095 4.054832 9.740858 
1 1 1    7   39   24 o   47.912   5.6852   0.0000   0.0000  ?   ?    25.564   5.4478  ?   ?    47.912   5.6852      ?      ? 
1 1 1    7   39   25 o   44.956   4.2658   23.165   3.7374   25.105   4.9432   20.575   5.7102   47.881   5.1620   42.031   6.7929 5.849785 8.531647 
1 1 1    7   39   26 o   22.443   5.3367   6.2083   2.8827   7.6302   4.0583   4.7601   4.0956   24.563   7.5403   20.323   7.5542 4.239986 10.67340 
1 1 1    7   39   27 o   69.817   3.4402   53.856   4.7895   55.015   6.5860   52.556   6.9778   70.905   4.6442   68.728   5.0764 2.176872 6.880304 
1 1 1    7   39   28 o   18.279   4.8164   3.7588   2.3484   3.7323   3.1166   3.7936   3.5722   18.121   6.6104   18.437   7.0067 -0.3158875 9.632839 
1 1 1    7   39   29 o   42.083   6.5387   21.371   3.8502   19.937   4.1242   31.101   10.743   42.394   4.8641   41.772   12.139 0.6223221 13.07742 
1 1 1    7   39   30 o   18.857   4.6639   4.4232   2.2667   5.6406   2.9641   2.7086   3.5178   21.094   6.4378   16.620   6.7499 4.473730 9.327708 
1 1 1    7   39   31 o   25.706   4.5813   6.4551   2.2998   3.4847   2.6807   14.737   4.4762   17.261   6.1470   34.151   6.7946 -16.89040 9.162526 
1 1 1    7   39   32 o   46.111   3.5537   20.517   3.0064   13.821   3.5412   37.800   5.6890   34.660   5.1085   57.563   4.9415 -22.90298 7.107439 
1 1 1    7   40    0 o   21.889   6.6979   7.2892   4.2451   7.2892   4.2451   7.2892   4.2451   21.889   9.4723   21.889   9.4723 -0.000000 0.000000 
1 1 1    7   40    1 o   33.349   5.2486   12.655   3.4143   11.154   4.6936   14.342   4.9758   31.115   7.5978   35.583   7.2433 -4.468000 10.49725 
1 1 1    7   40    2 o   45.862   4.6590   22.560   4.0938   21.866   5.0849   23.840   6.9017   45.373   5.6034   46.351   7.4450 -0.9782715 9.318035 
1 1 1    7   40    3 o   36.872   5.7034   15.875   4.1947   11.930   6.0304   19.574   5.8387   31.471   9.0786   42.272   6.9061 -10.80095 11.40685 
1 1 1    7   40    4 o   41.017   4.5691   18.181   3.7176   17.715   4.9311   18.794   5.6588   40.598   6.0731   41.437   6.8283 -0.8386803 9.138236 
1 1 1    7   40    5 o   62.216   3.8991   41.096   4.8449   40.389   6.6558   41.892   7.0659   61.729   5.3912   62.704   5.6344 -0.9745522 7.798139 
1 1 1    7   40    6 o   43.207   4.5505   20.732   3.7669   18.522   5.6535   22.497   5.0515   40.416   7.2578   45.997   5.4911 -5.581406 9.101017 
1 1 1    7   40    7 o   21.012   5.2730   3.8163   3.2314  -1.5131   4.9078   7.8951   4.2935   15.920   7.2033   26.105   7.7026 -10.18515 10.54593 
1 1 1    7   40    8 o   59.776   3.6592   38.231   4.3115   34.593   6.4520   41.166   5.7954   56.843   5.6752   62.710   4.6209 -5.866222 7.318493 
1 1 1    7   40    9 f   71.752   3.3620   54.326   4.7947   51.336   7.0491   56.901   6.5409   69.678   5.0583   73.826   4.4300 -4.147354 6.723938 
1 1 1    7   40   10 o   14.890   4.9077  -2.4858   3.2791  -7.4801   6.7374  -0.9355   3.7537   15.514   7.4560   14.265   6.3835 1.248435 9.815381 
1 1 1    7   40   11 o   73.116   3.2520   56.081   4.7139   55.713   7.1292   56.367   6.2836   72.671   4.9051   73.561   4.2710 -0.8897781 6.503944 
1 1 1    7   40   12 o   44.202   4.5005   21.625   3.8266   17.598   5.3593   25.813   5.4656   39.320   7.0725   49.084   5.5676 -9.764252 9.001009 
1 1 1    7   40   13 o   91.067   3.8142   88.571   6.1641   88.985   11.753   88.413   7.2397   89.803   6.5437   92.330   3.9206 -2.526985 7.628326 
1 1 1    7   40   14 o   21.206   5.2044   4.9329   2.7389   3.7154   3.9984   6.0092   3.7595   19.574   7.4205   22.839   7.2993 -3.265558 10.40878 
1 1 1    7   40   15 o   76.117   3.0960   61.909   4.6230   51.502   6.7776   70.963   6.3218   69.595   4.8694   82.640   3.8249 -13.04556 6.192000 
1 1 1    7   40   16 o   54.138   3.7611   31.463   4.0276   25.846   5.5565   37.681   5.8464   48.774   5.6961   59.501   4.9128 -10.72697 7.522105 
1 1 1    7   40   17 o   40.983   5.6828   19.996   4.3186   19.977   7.4113   20.006   5.3139   39.461   9.4923   42.505   6.2510 -3.043156 11.36566 
1 1 1    7   40   18 o   57.836   4.7375   38.322   5.1269   35.864   8.6999   39.630   6.3458   55.093   7.8957   60.578   5.2377 -5.485203 9.474966 
1 1 1    7   40   19 o   19.794   7.6068   0.0000   0.0000  ?   ?    3.9520   4.2490  ?   ?    19.794   7.6068      ?      ? 
1 1 1    7   40   20 o   37.291   8.8028   0.0000   0.0000  ?   ?    17.880   6.4677  ?   ?    37.291   8.8028      ?      ? 
1 1 1    7   40   21 o   16.664   5.1026   0.8809   3.1816   2.2591   4.2163  -0.9417   4.8487   17.641   7.3087   15.686   7.1223 1.955499 10.20511 
1 1 1    7   40   22 o   30.724   4.9473   11.360   2.9283   11.330   3.7789   11.407   4.6327   31.183   6.2798   30.266   7.6464 0.9173050 9.894547 
1 1 1    7   40   23 o   44.308   3.9708   21.798   3.3345   21.722   4.1266   21.939   5.6602   44.943   4.5909   43.674   6.4801 1.269676 7.941570 
1 1 1    7   40   24 o   31.458   5.0646   12.433   3.0807   13.387   3.8345   10.694   5.1739   34.585   5.5436   28.330   8.4775 6.254318 10.12915 
1 1 1    7   40   25 o   23.275   5.0672   6.9804   2.7049   8.6501   3.5823   4.7658   4.1256   26.447   6.7492   20.103   7.5600 6.343855 10.13440 
1 1 1    7   40   26 o   47.085   3.6345   24.019   3.3355   21.299   4.1891   28.729   5.5134   43.921   4.7689   50.249   5.4860 -6.328133 7.269029 
1 1 1    7   40   27 o   27.410   5.3017   10.024   2.9903   10.848   3.7200   8.5200   5.0271   29.924   6.4019   24.896   8.4528 5.027840 10.60349 
1 1 1    7   40   28 o   18.180   6.5659   3.9582   3.0680   3.9582   3.0680  ?   ?    18.180   6.5659  ?   ?       ?      ? 
1 1 1    7   40   29 o   14.829   4.4120   0.8805   2.3529   3.4543   3.4180  -1.4375   3.2437   17.533   6.8048   12.125   5.6177 5.408245 8.824033 
1 1 1    7   40   30 o   14.113   4.1901   1.3591   1.9457   1.5542   2.4018   0.9866   3.3185   13.814   5.5904   14.412   6.2431 -0.5979195 8.380293 
1 1 1    7   41    0 o   14.756   6.0479   3.2043   4.0416   3.2043   4.0416   3.2043   4.0416   14.756   8.5530   14.756   8.5530 -0.000000 0.000000 
1 1 1    7   41    1 o   61.585   4.1561   40.718   5.1033   36.698   6.9774   45.343   7.4834   58.245   5.9897   64.925   5.7632 -6.679623 8.312107 
1 1 1    7   41    2 o   34.648   6.6870   15.384   4.6268   16.283   5.5128   13.241   8.5098   37.464   7.6224   31.833   10.989 5.630856 13.37394 
1 1 1    7   41    3 o   23.023   4.8402   4.7287   3.0976  -2.3382   4.4392   11.435   4.3244   14.474   6.6537   31.571   7.0314 -17.09662 9.680467 
1 1 1    7   41    4 o   37.011   4.7287   15.266   3.4112   13.165   4.7300   17.544   4.9243   33.824   7.2062   40.199   6.1249 -6.374668 9.457461 
1 1 1    7   41    5 o   22.833   5.4878   5.6414   3.1296   7.9825   4.3613   3.1565   4.4934   26.121   7.7766   19.544   7.7451 6.577026 10.97554 
1 1 1    7   41    6 o   31.992   5.6806   12.390   3.6650   14.271   4.8979   9.9974   5.5246   35.268   7.1931   28.717   8.7940 6.550514 11.36110 
1 1 1    7   41    7 o   22.683   5.7179   5.5537   3.2321   5.2809   4.1763   5.9612   5.1038   22.003   7.6885   23.363   8.4655 -1.360102 11.43581 
1 1 1    7   41    8 o   58.436   3.4870   36.016   4.0228   35.406   5.2695   36.868   6.2281   58.092   4.5354   58.779   5.2979 -0.6871300 6.974064 
1 1 1    7   41    9 o   94.474   2.8195   92.661   5.3232   89.055   7.3535   96.631   7.7158   92.559   3.9723   96.388   4.0025 -3.828865 5.639081 
1 1 1    7   41   10 o   42.799   4.4063   20.674   3.5855   22.622   4.7659   18.133   5.4426   45.972   5.1835   39.626   7.1270 6.345997 8.812640 
1 1 1    7   41   11 o   24.421   5.4040   7.0471   2.9290   6.9834   4.1705   7.1092   4.1145   24.318   7.6794   24.523   7.6053 -0.2059650 10.80806 
1 1 1    7   41   12 o   74.634   3.4238   59.888   4.9436   55.928   7.8909   62.446   6.3427   71.960   5.4829   77.309   4.1021 -5.349411 6.847582 
1 1 1    7   41   13 o   26.531   5.1702   8.3428   2.8430   9.1575   3.9808   7.4946   4.0617   27.911   7.1097   25.150   7.5083 2.761383 10.34035 
1 1 1    7   41   14 o   65.534   2.9756   44.839   3.8876   42.375   5.2485   47.835   5.7865   63.608   4.1257   67.459   4.2889 -3.851536 5.951103 
1 1 1    7   41   15 o   15.797   4.7539   0.7949   2.6108  -0.0710   3.4413   1.9691   4.0074   14.285   6.2723   17.309   7.1454 -3.024925 9.507841 
1 1 1    7   41   16 o   40.154   4.5134   18.372   3.5079   17.498   5.2186   19.092   4.7379   38.638   7.0116   41.670   5.6851 -3.031761 9.026772 
1 1 1    7   41   17 o   27.965   5.1902   8.2540   3.4574   1.6691   4.5151   17.589   5.3759   17.494   7.4210   38.436   7.2583 -20.94196 10.38046 
1 1 1    7   41   18 o   29.931   5.7094   10.841   3.4943   8.2400   4.5042   14.773   5.5380   25.638   7.9586   34.225   8.1883 -8.587309 11.41871 
1 1 1    7   41   19 f   68.264   3.6935   48.429   4.7960   42.995   5.8185   59.947   8.4706   63.271   4.5981   73.257   5.7814 -9.986366 7.386993 
1 1 1    7   41   20 o   78.907   3.5929   68.698   5.4726   49.092   7.6584   89.156   7.8231   66.284   5.7769   91.529   4.2735 -25.24502 7.185811 
1 1 1    7   41   21 o   24.837   5.7595   7.8081   3.3854   9.8958   4.7960   5.7348   4.7794   27.715   8.1293   21.960   8.1610 5.755184 11.51894 
1 1 1    7   41   22 o   27.408   5.6313   9.7684   3.2852   8.7037   4.6341   10.844   4.6579   25.801   8.0854   29.016   7.8405 -3.215008 11.26261 
1 1 1    7   41   23 o   22.723   4.8526   6.6960   2.8832   10.210   3.6365   0.7474   4.7312   29.034   6.4330   16.412   7.2668 12.62218 9.705175 
1 1 1    7   41   24 o   18.454   4.7824   2.8800   2.5337  -0.2232   3.3340   7.1219   3.8980   13.490   6.0268   23.419   7.4272 -9.929189 9.564838 
1 1 1    7   41   25 o   57.069   3.3350   34.853   3.7273   31.419   4.7304   40.476   6.0536   53.795   4.3967   60.344   5.0159 -6.549484 6.670085 
1 1 1    7   41   26 o   23.791   5.4150   7.2115   2.8499   5.5919   3.5504   10.146   4.7788   20.806   7.1036   26.776   8.1747 -5.969988 10.82992 
1 1 1    7   41   27 o   28.811   7.0006   10.800   3.8088   9.0320   4.1202   21.184   9.9863   25.762   7.5278   31.860   11.805 -6.097595 14.00112 
1 1 1    7   41   28 o   16.449   4.6392   2.7403   2.2945   2.7940   3.1319   2.6781   3.3712   16.427   6.4799   16.471   6.6407 -0.4402733E-01 9.278348 
1 1 1    7   41   29 o   45.253   3.6997   22.455   3.2473   18.081   4.0417   30.421   5.4540   39.544   5.1104   50.962   5.3511 -11.41796 7.399330 
1 1 1    7   42    0 o   13.588   6.0493   1.7911   4.7774   1.7911   4.7774   1.7911   4.7774   13.588   8.5550   13.588   8.5550 -0.000000 0.000000 
1 1 1    7   42    1 o   45.724   5.2885   24.214   4.6822   24.587   6.2832   23.750   7.0214   46.885   6.7007   44.563   8.1838 2.321346 10.57709 
1 1 1    7   42    2 o   35.720   6.1820   15.904   4.1860   15.376   7.4604   16.146   5.0571   34.035   10.179   37.406   7.0186 -3.370823 12.36400 
1 1 1    7   42    3 o   55.223   3.5962   32.320   3.9545   29.554   5.3022   35.787   5.9364   52.615   5.0387   57.830   5.1326 -5.214432 7.192472 
1 1 1    7   42    4 o   22.156   5.3452   4.8276   3.1041   1.2515   4.2225   9.0333   4.5790   16.954   7.1834   27.358   7.9172 -10.40392 10.69039 
1 1 1    7   42    5 o   25.954   5.8348   8.2102   3.5788   10.608   4.7893   5.1784   5.3853   29.618   7.9264   22.290   8.5645 7.327793 11.66957 
1 1 1    7   42    6 o   22.849   5.1013   5.1533   3.1512   10.608   4.4060  -0.5587   4.5088   29.924   7.3951   15.774   7.0289 14.15021 10.20258 
1 1 1    7   42    7 f   31.588   5.4848   11.949   3.4464   10.960   4.8311   12.974   4.9181   30.123   7.9153   33.052   7.5948 -2.928846 10.96968 
1 1 1    7   42    8 o   56.701   3.5517   34.606   3.9860   37.459   5.4365   31.290   5.8615   59.563   4.5637   53.839   5.4435 5.723965 7.103484 
1 1 1    7   42    9 o   70.867   3.2790   52.493   4.5756   49.457   5.9067   57.049   7.2355   68.610   4.3046   73.124   4.9474 -4.514694 6.557908 
1 1 1    7   42   10 o   60.438   3.1837   38.692   3.8042   31.803   5.3009   46.009   5.4626   54.612   4.8532   66.264   4.1218 -11.65156 6.367333 
1 1 1    7   42   11 o   41.194   5.5038   21.619   4.1311   15.439   6.8377   25.171   5.1841   34.213   9.6029   48.176   5.3805 -13.96270 11.00753 
1 1 1    7   42   12 o   53.539   3.8520   31.520   4.0260   29.687   6.2809   32.799   5.2453   51.663   6.0788   55.416   4.7327 -3.752758 7.703906 
1 1 1    7   42   13 o   53.859   3.7032   32.644   3.8087   25.109   5.7879   38.399   5.0583   47.401   6.1053   60.318   4.1930 -12.91713 7.406474 
1 1 1    7   42   14 o   32.483   5.4182   12.937   3.4630   12.983   5.0328   12.895   4.7724   32.391   7.8415   32.574   7.4791 -0.1833649 10.83631 
1 1 1    7   42   15 o   31.292   4.5021   11.046   2.7700   7.5091   3.6752   15.697   4.2146   24.912   7.0558   37.672   5.5937 -12.75969 9.004113 
1 1 1    7   42   16 o   46.978   4.1632   22.223   3.6573   17.994   4.3323   32.713   6.8229   40.438   5.3567   53.518   6.3745 -13.07966 8.326324 
1 1 1    7   42   17 o   29.773   5.5607   10.752   3.1994   9.9110   3.8762   12.550   5.6675   28.732   6.8354   30.815   8.7730 -2.082577 11.12148 
1 1 1    7   42   18 o   16.373   4.9081   1.4344   2.6534   1.2340   3.2431   1.8400   4.6149   15.146   6.3503   17.599   7.4855 -2.453409 9.816280 
1 1 1    7   42   19 o   44.051   4.0609   21.971   3.5071   22.743   4.6055   20.906   5.4109   45.528   5.0579   42.574   6.3547 2.954407 8.121847 
1 1 1    7   42   20 o   21.744   5.5771   5.6046   3.1195   4.1500   4.0674   7.6825   4.8613   19.369   7.4428   24.119   8.3078 -4.750061 11.15410 
1 1 1    7   42   21 o   56.557   3.7071   34.206   4.0625   24.906   5.1982   48.801   6.5116   46.760   5.5584   66.355   4.9066 -19.59509 7.414231 
1 1 1    7   42   22 o   15.467   4.7929   0.7206   2.7943   0.1839   3.6414   1.4891   4.3580   14.391   6.3732   16.544   7.1603 -2.153092 9.585825 
1 1 1    7   42   23 o   16.264   5.0124   1.2120   3.0573   1.2395   4.2028   1.1811   4.4555   16.138   7.0089   16.390   7.1674 -0.2521801 10.02474 
1 1 1    7   42   24 o   15.471   4.8277   0.8635   2.9167   1.4884   4.3173   0.3389   3.9560   16.193   7.0683   14.748   6.5777 1.444249 9.655397 
1 1 1    7   42   25 o   18.811   5.2100   4.1205   3.0615   0.7240   5.1012   6.0326   3.8274   16.328   7.3682   21.293   7.3680 -4.965410 10.42009 
1 1 1    7   42   26 o   21.066   5.9677   5.2485   3.0744   4.8907   3.3173   7.4267   8.1857   19.657   6.8539   22.474   9.7713 -2.816570 11.93547 
1 1 1    7   42   27 o   16.411   4.8416   2.2497   2.7902  -0.2376   4.2439   4.1434   3.7031   14.466   6.5937   18.356   7.0915 -3.890282 9.683253 
1 1 1    7   43    0 o   21.666   7.9756   8.2869   6.2917   8.2869   6.2917   8.2869   6.2917   21.666   11.279   21.666   11.279 -0.000000 0.000000 
1 1 1    7   43    1 o   21.248   5.5074   4.1270   3.4986  -1.1282   5.2514   8.3211   4.6913   16.403   7.4350   26.093   8.1268 -9.689756 11.01471 
1 1 1    7   43    2 o   15.817   5.1280  -1.8859   3.5260  -0.5156   5.8245  -2.6785   4.4300   17.597   7.9107   14.038   6.5275 3.558843 10.25605 
1 1 1    7   43    3 f   19.698   5.7431   3.0396   3.6194   1.6961   6.0369   3.7935   4.5223   19.448   8.4226   19.948   7.8097 -0.5002556 11.48615 
1 1 1    7   43    4 o   59.813   3.9676   39.465   4.6374   36.686   7.1816   41.453   6.0735   57.371   6.2589   62.254   4.8780 -4.882652 7.935261 
1 1 1    7   43    5 o   26.064   4.9639   5.7510   3.5524   16.918   5.3480  -3.0664   4.7522   37.822   7.3316   14.306   6.6940 23.51662 9.927813 
1 1 1    7   43    6 o   21.732   5.4418   5.0469   3.1726   8.0187   4.4273   1.9099   4.5487   25.593   7.8794   17.870   7.5078 7.723539 10.88358 
1 1 1    7   43    7 o   32.096   5.5573   13.375   3.8321   7.4878   5.9686   17.505   4.9985   24.729   9.1338   39.464   6.3330 -14.73525 11.11457 
1 1 1    7   43    8 o   23.219   6.0644   6.2977   3.7616   7.6378   5.3516   4.9891   5.2884   24.786   8.6993   21.651   8.4517 3.135118 12.12884 
1 1 1    7   43    9 o   77.880   3.4889   67.481   5.2183   53.764   7.9591   77.824   6.9109   69.753   5.7052   86.007   4.0177 -16.25345 6.977863 
1 1 1    7   43   10 o   23.629   5.9643   7.1394   3.7292   0.6617   8.1585   8.8503   4.1929   20.427   9.2628   26.830   7.5163 -6.402710 11.92868 
1 1 1    7   43   11 o   15.239   4.7103   0.3148   2.7074   0.8680   4.0705  -0.1241   3.6258   16.056   6.9343   14.422   6.3768 1.634092 9.420659 
1 1 1    7   43   12 o   15.246   4.7519   0.1549   2.8196   0.2172   3.9817   0.0922   3.9934   15.293   6.7308   15.198   6.7097 0.9440422E-01 9.503889 
1 1 1    7   43   13 o   54.366   3.9288   32.338   3.9416   31.663   4.7390   33.855   7.1000   54.487   4.3487   54.244   6.5444 0.2429771 7.857514 
1 1 1    7   43   14 o   41.848   5.3370   19.269   4.4669   19.269   4.4669  ?   ?    41.848   5.3370  ?   ?       ?      ? 
1 1 1    7   43   15 o   23.251   5.1295   6.6476   2.7480   8.4326   3.7408   4.5553   4.0501   26.315   6.9884   20.187   7.5105 6.128479 10.25891 
1 1 1    7   43   16 o   25.480   5.2189   7.7661   2.7895   6.0683   3.5775   10.399   4.4554   22.287   7.1201   28.673   7.6323 -6.385458 10.43781 
1 1 1    7   43   17 o   20.628   5.1718   3.4672   3.0104  -0.7331   3.8930   9.7149   4.7479   14.136   6.4048   27.121   8.1221 -12.98495 10.34357 
1 1 1    7   43   18 o   39.964   4.2158   17.740   3.2223   14.001   4.0986   23.792   5.2145   34.324   6.1974   45.604   5.7171 -11.28085 8.431620 
1 1 1    7   43   19 o   25.464   5.7646   8.6203   3.2252   7.9173   4.0231   9.8847   5.3956   24.591   7.4991   26.338   8.7571 -1.747425 11.52928 
1 1 1    7   43   20 o   18.129   5.2712   2.2884   3.2071   5.7248   4.7660  -0.5555   4.3356   21.408   8.1057   14.850   6.7407 6.558450 10.54230 
1 1 1    7   43   21 o   27.697   5.1891   9.6474   3.0157   6.3870   3.9806   14.040   4.6202   22.131   7.5217   33.263   7.1505 -11.13127 10.37811 
1 1 1    7   43   22 o   27.936   5.2452   9.7788   3.0506   6.2635   3.8841   15.439   4.9284   21.634   7.4285   34.237   7.4071 -12.60291 10.49034 
1 1 1    7   43   23 o   48.540   3.8475   26.030   3.6426   20.126   4.6421   35.489   5.8763   41.523   5.5898   55.557   5.2885 -14.03465 7.695055 
1 1 1    7   43   24 o   22.418   5.1011   6.8314   2.7362   8.5326   3.6038   4.5159   4.2044   25.618   6.8847   19.218   7.5289 6.400267 10.20214 
1 1 1    7   43   25 o   36.903   6.6903   19.579   3.9642   18.485   4.2691   26.427   10.681   39.749   5.3701   34.058   12.256 5.690781 13.38052 
1 1 1    7   44    0 o   13.754   6.6681  -1.7868   7.8721  -1.7868   7.8721  -1.7868   7.8721   13.754   9.4301   13.754   9.4301 -0.000000 0.000000 
1 1 1    7   44    1 o   76.124   3.8663   64.004   5.6804   62.443   9.2100   64.963   7.2165   74.397   6.1897   77.851   4.6348 -3.453728 7.732679 
1 1 1    7   44    2 o   55.326   4.7227   36.273   4.8995   30.496   7.9513   39.809   6.2207   50.187   7.9217   60.464   5.1441 -10.27763 9.445410 
1 1 1    7   44    3 o   16.201   5.2743  -1.6234   3.6824  -0.2217   6.4128  -2.3129   4.4978   18.175   8.2285   14.226   6.6004 3.949633 10.54861 
1 1 1    7   44    4 o   37.292   6.2836   17.010   4.3772   21.926   7.8315   14.777   5.2788   40.059   9.8344   34.525   7.8243 5.533401 12.56720 
1 1 1    7   44    5 o   47.311   5.1083   26.636   4.6805   23.509   6.6640   29.681   6.5754   43.678   7.9202   50.944   6.4535 -7.266605 10.21655 
1 1 1    7   44    6 o   21.844   5.9049   5.4031   3.5824   6.1840   5.3910   4.7855   4.7940   22.775   8.6216   20.913   8.0708 1.862127 11.80972 
1 1 1    7   44    7 o   25.299   5.6378   7.2075   3.8520   0.2607   5.4563   14.110   5.4388   17.326   7.7261   33.271   8.2125 -15.94526 11.27554 
1 1 1    7   44    8 o   19.242   5.5752   3.1890   3.4275   4.0249   4.9422   2.4145   4.7574   20.146   8.0743   18.338   7.6902 1.807442 11.15050 
1 1 1    7   44    9 o   20.581   5.8842   4.2184   3.7101   3.6547   6.0274   4.5623   4.7076   20.575   8.6434   20.587   7.9868 -0.1142693E-01 11.76848 
1 1 1    7   44   10 o   51.789   3.9898   29.928   4.0592   30.402   5.3153   29.265   6.2874   52.821   5.0315   50.758   6.1935 2.062363 7.979692 
1 1 1    7   44   11 o   22.911   5.3006   4.6546   2.9510   1.1494   3.5979   11.859   5.1583   15.565   6.6146   30.258   8.2844 -14.69238 10.60116 
1 1 1    7   44   12 o   14.948   4.5720  -0.7637   2.7849   3.2197   3.8679  -5.0517   4.0131   18.233   7.1984   11.663   5.6388 6.569840 9.143999 
1 1 1    7   44   13 o   36.854   4.4548   15.504   3.1562   11.891   4.1735   20.331   4.8239   31.258   6.8626   42.449   5.6820 -11.19097 8.909561 
1 1 1    7   44   14 o   27.852   4.9460   9.7179   2.8564   6.5219   3.9981   13.050   4.0825   22.656   7.5382   33.047   6.4053 -10.39100 9.892032 
1 1 1    7   44   15 f   13.252   4.3037  -1.4404   2.6461  -0.2797   3.6617  -2.7092   3.8283   14.010   6.2862   12.493   5.8797 1.517006 8.607448 
1 1 1    7   44   16 o   15.211   4.7181   0.5613   2.7371  -0.3419   3.6309   1.7503   4.1657   13.879   6.2422   16.544   7.0764 -2.664671 9.436152 
1 1 1    7   44   17 o   14.631   4.4668  -1.8979   2.6560  -6.2659   3.4785   4.2093   4.1131   9.9446   4.8977   19.316   7.4713 -9.371835 8.933555 
1 1 1    7   44   18 o   43.550   4.0768   21.179   3.4921   17.889   4.4771   26.290   5.5803   39.464   5.6724   47.637   5.8571 -8.173275 8.153610 
1 1 1    7   44   19 o   18.608   5.1456   4.0259   2.7932   4.5712   3.8689   3.4321   4.0367   19.285   7.3028   17.930   7.2511 1.355291 10.29117 
1 1 1    7   44   20 o   32.483   5.5297   13.262   3.4449   10.092   4.2287   19.516   5.9398   27.291   7.5135   37.674   8.1151 -10.38214 11.05933 
1 1 1    7   44   21 o   32.103   5.3102   12.994   3.3119   9.8398   4.1939   18.219   5.3982   26.998   7.5022   37.208   7.5174 -10.20983 10.62042 
1 1 1    7   44   22 o   21.706   5.5861   7.0601   3.5958   8.9653   3.8637  -5.2696   9.8289   25.913   7.2008   17.499   8.5420 8.414328 11.17210 
1 1 1    7   44   23 o   11.828   4.1455  -5.3892   3.0756  -3.3735   3.3767 -15.2006   7.4499   10.949   5.2660   12.707   6.4038 -1.757981 8.290946 
1 1 1    7   45    0 o   24.245   7.3750   9.5717   5.1529   9.5717   5.1529   9.5717   5.1529   24.245   10.430   24.245   10.430 -0.000000 0.000000 
1 1 1    7   45    1 o   18.727   5.8367   1.1965   4.0381   3.2205   6.9724   0.1750   4.9534   20.861   9.0433   16.593   7.3814 4.268278 11.67333 
1 1 1    7   45    2 o   27.394   6.3147   9.0288   4.0014   14.980   6.6087   5.5844   5.0278   32.908   9.5075   21.879   8.3133 11.02856 12.62948 
1 1 1    7   45    3 o   39.228   7.5592   18.341   5.2071   14.544   5.8386   33.102   11.511   33.235   8.6872   45.220   12.373 -11.98440 15.11848 
1 1 1    7   45    4 o   22.078   6.1644   5.5068   4.3495   8.1302   5.0587  -1.9326   8.5186   25.037   8.4793   19.120   8.9500 5.917051 12.32885 
1 1 1    7   45    5 o   28.276   7.1530   11.792   5.0114   12.496   5.6341   9.1251   10.966   30.548   8.7632   26.003   11.308 4.544506 14.30594 
1 1 1    7   45    6 o   40.035   7.1752   20.540   4.5784   19.311   4.9571   27.671   11.943   41.203   6.0155   38.867   13.029 2.335476 14.35036 
1 1 1    7   45    7 o   31.504   6.6520   12.153   4.2991   8.5180   5.1305   20.724   7.8773   25.323   8.5393   37.685   10.202 -12.36129 13.30410 
1 1 1    7   45    8 o   49.437   6.5337   30.249   5.8394   25.942   6.9123   40.982   10.913   45.973   7.5177   52.901   10.688 -6.927895 13.06749 
1 1 1    7   45    9 o   30.540   6.3115   14.447   4.1320   15.633   4.5397   8.7190   9.9756   36.154   6.5162   24.925   10.811 11.22950 12.62306 
1 1 1    7   45   10 o   32.031   6.6999   14.382   4.4522   12.452   5.5577   17.839   7.4384   29.895   8.7453   34.168   10.153 -4.273401 13.39988 
1 1 1    7   45   11 o   55.171   5.3942   37.064   5.4977   24.644   7.2195   54.207   8.4820   42.486   8.7936   67.856   6.2499 -25.37041 10.78841 
1 1 1    7   45   12 o   20.805   6.2853   4.5319   4.5559   3.8573   5.8720   5.5521   7.2214   19.839   8.4411   21.771   9.3148 -1.931625 12.57053 
1 1 1    7   45   13 o   28.949   6.1833   10.750   3.5739   9.1632   4.1991   14.919   6.8077   26.514   7.5523   31.384   9.7927 -4.869917 12.36670 
1 1 1    7   45   14 o   28.452   6.4774   10.504   3.5403   9.7107   3.8875   14.360   8.5705   27.804   6.9923   29.099   10.906 -1.295185 12.95475 
1 1 1    7   45   15 o   34.986   6.6338   18.192   4.2981   18.053   4.7369   18.842   10.226   39.179   6.0451   30.793   11.810 8.385954 13.26761 
1 1 1    7   45   16 o   53.369   6.1792   36.432   4.7138   34.883   5.1810   43.876   11.359   55.975   4.6280   50.762   11.459 5.212635 12.35846 
1 1 1    7   45   17 o   20.730   7.3090   5.6581   3.7816   5.6581   3.7816  ?   ?    20.730   7.3090  ?   ?       ?      ? 
1 1 1    7   45   18 o   25.582   5.7924   10.757   3.7842   12.353   4.0969   1.4886   9.8753   31.198   6.7566   19.967   9.4104 11.23157 11.58475 
1 1 1    7   45   19 o   22.455   6.5537   6.7949   4.0770   6.3626   4.4566   9.0127   10.095   21.558   7.9008   23.351   10.459 -1.793398 13.10738 
1 1 1    7   45   20 f   33.856   6.9270   14.870   4.5286   14.870   4.5286  ?   ?    33.856   6.9270  ?   ?       ?      ? 
1 1 1    7   46    0 o   11.431   5.5999  -2.0448   5.8171  -2.0448   5.8171  -2.0448   5.8171   11.431   7.9194   11.431   7.9194 -0.000000 0.000000 
1 1 1    7   46    1 o   42.291   5.3637   22.715   4.3960   23.951   5.9894   21.272   6.4725   44.636   6.7092   39.946   8.3703 4.689251 10.72732 
1 1 1    7   46    2 o   30.206   6.6703   16.154   5.4811   1.8225   12.794   19.375   6.0660   22.136   10.550   38.276   8.1651 -16.13938 13.34068 
1 1 1    7   46    3 o   16.404   5.2215   0.2117   3.4822   1.5099   5.7243  -0.5509   4.3874   17.929   7.9590   14.879   6.7611 3.049582 10.44309 
1 1 1    7   46    4 o   43.855   5.2211   23.198   4.3912   30.730   6.9950   18.300   5.6412   50.127   6.9773   37.583   7.7691 12.54435 10.44229 
1 1 1    7   46    5 o   49.426   4.9409   30.117   4.8088   27.223   7.1193   32.546   6.5213   46.259   7.6949   52.592   6.1999 -6.333046 9.881818 
1 1 1    7   46    6 f   16.544   5.2528   0.2690   3.5686   1.9163   5.5548  -0.8887   4.6567   18.076   7.9529   15.011   6.8644 3.064725 10.50567 
1 1 1    7   46    7 o   42.609   5.1999   22.663   4.2999   22.590   6.4346   22.723   5.7798   41.661   8.0084   43.557   6.6348 -1.896149 10.39981 
1 1 1    7   46    8 o   17.712   4.8466   1.1466   2.9772  -4.6809   4.1769   7.1651   4.2448   12.018   5.7990   23.407   7.7673 -11.38873 9.693243 
1 1 1    7   46    9 o   46.848   3.9422   24.527   3.6609   21.106   4.8313   29.138   5.6101   43.041   5.6124   50.654   5.5376 -7.612770 7.884442 
1 1 1    7   46   10 o   13.664   4.5533  -2.6755   3.1587  -2.1394   4.9577  -3.0419   4.0983   14.593   6.8303   12.735   6.0230 1.857587 9.106551 
1 1 1    7   46   11 o   22.969   5.6418   7.2444   3.1888   6.4222   4.8638   7.8643   4.2231   21.851   8.2103   24.086   7.7401 -2.235355 11.28352 
1 1 1    7   46   12 o   33.911   4.5934   13.994   3.0401   11.690   4.0630   16.924   4.5824   30.221   6.8751   37.602   6.0933 -7.381624 9.186702 
1 1 1    7   46   13 o   28.381   5.6706   13.282   4.2025   3.0060   7.6771   17.679   5.0217   19.593   8.9140   37.169   7.0117 -17.57510 11.34122 
1 1 1    7   46   14 o   13.546   4.6098  -4.7491   3.7050  -2.2193   5.3484  -7.0831   5.1373   14.784   6.9554   12.308   6.0518 2.476552 9.219647 
1 1 1    7   46   15 o   19.710   5.5361   4.8058   3.3223   3.1087   5.3517   5.8699   4.2377   18.420   7.9530   21.000   7.7036 -2.580748 11.07228 
1 1 1    7   46   16 o   20.298   5.4082   5.1856   3.1020   7.5047   4.4404   2.9752   4.3351   23.072   7.9407   17.524   7.3444 5.547712 10.81642 
1 1 1    7   46   17 o   41.511   4.2309   20.736   3.4891   19.923   4.6471   21.787   5.2823   40.944   5.6749   42.079   6.2767 -1.134583 8.461780 
1 1 1    7   47    0 o   16.620   6.6739   5.0777   4.7981   5.0777   4.7981   5.0777   4.7981   16.620   9.4383   16.620   9.4383 -0.000000 0.000000 
1 1 1    7   47    1 f   26.399   5.9590   9.9019   3.5575   9.2601   5.0336   10.542   5.0285   25.501   8.4582   27.296   8.3962 -1.794683 11.91796 
1 1 1    7   47    2 o   25.577   6.3498   9.7870   4.0792   8.2803   5.9761   11.101   5.5817   23.755   9.0525   27.398   8.9069 -3.643064 12.69962 
1 1 1    7   47    3 o   66.385   4.7413   54.345   6.0959   51.888   9.6311   55.987   7.8739   63.377   7.5982   69.392   5.6734 -6.014919 9.482646 
1 1 1    7   47    4 o   26.302   6.2499   10.692   4.1623   13.269   5.3957   6.9046   6.5410   30.420   8.5279   22.184   9.1388 8.235487 12.49971 
1 1 1    7   47    5 o   17.142   5.1905   2.3015   3.1618   3.1499   4.7117   1.6065   4.2646   18.058   7.6165   16.226   7.0537 1.831846 10.38105 
1 1 1    7   47    6 o   64.106   3.9890   50.004   4.7806   36.014   7.2520   60.756   6.3575   53.820   6.7372   74.391   4.2730 -20.57015 7.978030 
1 1 1    7   47    7 o   35.761   4.9802   16.726   3.4618   11.276   4.9176   22.080   4.8742   28.080   8.2301   43.441   5.6101 -15.36065 9.960313 
1 1 1    7   47    8 o   33.100   5.2145   14.559   3.3833   12.050   4.8047   17.027   4.7649   29.413   7.9699   36.787   6.7264 -7.374477 10.42902 
1 1 1    7   47    9 o   46.092   4.3332   25.249   3.9399   23.888   5.1244   27.216   6.1617   45.137   5.6766   47.047   6.5484 -1.910397 8.666317 
1 1 1    7   47   10 o   19.978   5.5583   5.0441   3.2866   4.0040   5.0624   5.8019   4.3211   19.056   7.9586   20.900   7.7613 -1.843983 11.11656 
1 1 1    7   47   11 o   11.652   4.0316  -5.2043   2.9629 -11.1361   5.8287  -3.1375   3.4406   11.969   5.9710   11.336   5.4188 0.6331100 8.063270 
1 1 1    7   47   12 f   17.705   5.0978   2.7656   2.8968   5.7708   4.4711   0.5915   3.8029   20.729   7.8503   14.680   6.5057 6.049022 10.19562 
1 1 1    7   47   13 o   25.603   5.8760   9.8162   3.6432   6.4918   5.2205   12.972   5.0866   21.293   8.3766   29.914   8.2426 -8.621899 11.75191 
1 1 1    7   47   14 o   16.024   5.1265   1.1147   3.3784  -1.4493   6.6009   2.0247   3.9325   16.104   7.6294   15.944   6.8495 0.1605024 10.25297 
1 1 1    7   48    0 o   12.829   6.0819   0.5204   5.9610   0.5204   5.9610   0.5204   5.9610   12.829   8.6011   12.829   8.6011 -0.000000 0.000000 
1 1 1    7   48    1 o   39.098   5.7961   21.053   4.3726   20.509   6.4908   21.504   5.9165   37.830   8.7468   40.365   7.6074 -2.534908 11.59220 
1 1 1    7   48    2 o   24.501   5.8650   8.5292   3.5449   11.490   5.1272   5.8178   4.9067   28.128   8.4436   20.874   8.1425 7.253725 11.73004 
1 1 1    7   48    3 o   24.723   6.2185   9.1771   3.8775   10.484   5.6362   8.0028   5.3429   26.133   8.9502   23.312   8.6356 2.821144 12.43705 
1 1 1    7   48    4 f   14.339   4.8805  -3.4419   3.8425  -9.9161   7.9824  -1.4893   4.3839   14.750   7.2970   13.929   6.4831 0.8210821 9.760978 
1 1 1    7   48    5 o   43.513   4.3432   22.811   3.7737   21.212   5.2189   24.563   5.4632   41.794   6.2436   45.233   6.0390 -3.438782 8.686331 
1 1 1    7   48    6 o   16.710   4.9980   2.2253   2.9503   0.4511   4.2114   3.9353   4.1345   15.036   6.7442   18.384   7.3782 -3.348034 9.996048 
1 1 1    7   48    7 o   18.733   5.3127   4.2458   3.0709   3.1479   4.6542   5.0924   4.0867   17.754   7.5330   19.713   7.4936 -1.959578 10.62546 
1 1 1    7   48    8 o   26.051   5.4993   9.6999   3.0844   9.9008   4.3161   9.4904   4.4092   26.442   7.6977   25.660   7.8559 0.7817230 10.99867 
1 1 1    8    0    0 o   20.539   4.8979   5.4439   2.5374   5.4439   2.5374   5.4439   2.5374   20.539   6.9267   20.539   6.9267 -0.000000 0.000000 
1 1 1    8    0    1 o  220.029   2.8067  484.684   17.454  484.684   17.454  484.684   17.454  220.029   3.9693  220.029   3.9693 -0.000000 0.000000 
1 1 1    8    0    2 o  451.250   5.8128  2039.84   74.136  2039.84   74.136  2039.84   74.136  451.250   8.2206  451.250   8.2206 -0.000000 0.000000 
1 1 1    8    0    3 o  156.921   2.9666  246.819   13.146  246.819   13.146  246.819   13.146  156.921   4.1954  156.921   4.1954 -0.000000 0.000000 
1 1 1    8    0    4 o  111.331   2.1149  124.228   6.6489  124.228   6.6489  124.228   6.6489  111.331   2.9909  111.331   2.9909 -0.000000 0.000000 
1 1 1    8    0    5 f  507.824   4.5096  2581.25   64.750  2581.25   64.750  2581.25   64.750  507.824   6.3775  507.824   6.3775 -0.000000 0.000000 
1 1 1    8    0    6 o  203.534   2.7083  414.769   15.579  414.769   15.579  414.769   15.579  203.534   3.8301  203.534   3.8301 -0.000000 0.000000 
1 1 1    8    0    7 o   55.368   1.7816   30.848   2.7776   30.848   2.7776   30.848   2.7776   55.368   2.5195   55.368   2.5195 -0.000000 0.000000 
1 1 1    8    0    8 o  486.644   6.1193  2372.64   84.169  2372.64   84.169  2372.64   84.169  486.644   8.6540  486.644   8.6540 -0.000000 0.000000 
1 1 1    8    0    9 o  103.703   2.6624  107.988   7.7868  107.988   7.7868  107.988   7.7868  103.703   3.7652  103.703   3.7652 -0.000000 0.000000 
1 1 1    8    0   10 o  521.413   5.3696  2722.68   79.153  2722.68   79.153  2722.68   79.153  521.413   7.5938  521.413   7.5938 -0.000000 0.000000 
1 1 1    8    0   11 o  357.498   3.3707  1279.18   34.070  1279.18   34.070  1279.18   34.070  357.498   4.7669  357.498   4.7669 -0.000000 0.000000 
1 1 1    8    0   12 o  189.195   2.2407  358.308   11.983  358.308   11.983  358.308   11.983  189.195   3.1688  189.195   3.1688 -0.000000 0.000000 
1 1 1    8    0   13 o   67.082   2.0743   45.265   3.9196   45.265   3.9196   45.265   3.9196   67.082   2.9335   67.082   2.9335 -0.000000 0.000000 
1 1 1    8    0   14 o  260.336   3.1566  678.626   23.228  678.626   23.228  678.626   23.228  260.336   4.4641  260.336   4.4641 -0.000000 0.000000 
1 1 1    8    0   15 o   10.887   3.9188   1.7497   1.4991   1.7497   1.4991   1.7497   1.4991   10.887   5.5421   10.887   5.5421 -0.000000 0.000000 
1 1 1    8    0   16 o  235.554   2.9103  555.655   19.377  555.655   19.377  555.655   19.377  235.554   4.1158  235.554   4.1158 -0.000000 0.000000 
1 1 1    8    0   17 f  434.853   4.5770  1894.84   56.267  1894.84   56.267  1894.84   56.267  434.853   6.4728  434.853   6.4728 -0.000000 0.000000 
1 1 1    8    0   18 f  289.034   4.0527  837.554   33.102  837.554   33.102  837.554   33.102  289.034   5.7314  289.034   5.7314 -0.000000 0.000000 
1 1 1    8    0   19 o  124.932   2.7282  156.643   9.6200  156.643   9.6200  156.643   9.6200  124.932   3.8582  124.932   3.8582 -0.000000 0.000000 
1 1 1    8    0   20 o  116.727   2.6990  136.792   8.8900  136.792   8.8900  136.792   8.8900  116.727   3.8170  116.727   3.8170 -0.000000 0.000000 
1 1 1    8    0   21 o  500.883   6.4000  2522.48   90.604  2522.48   90.604  2522.48   90.604  500.883   9.0510  500.883   9.0510 -0.000000 0.000000 
1 1 1    8    0   22 o  278.661   5.6897  781.508   44.762  781.508   44.762  781.508   44.762  278.661   8.0464  278.661   8.0464 -0.000000 0.000000 
1 1 1    8    0   23 o  235.139   5.1167  556.423   33.959  556.423   33.959  556.423   33.959  235.139   7.2361  235.139   7.2361 -0.000000 0.000000 
1 1 1    8    0   24 o  141.664   4.0901  202.143   16.329  202.143   16.329  202.143   16.329  141.664   5.7843  141.664   5.7843 -0.000000 0.000000 
1 1 1    8    0   25 o  108.289   2.7556  117.841   8.4163  117.841   8.4163  117.841   8.4163  108.289   3.8971  108.289   3.8971 -0.000000 0.000000 
1 1 1    8    0   26 o   38.802   3.3622   15.749   3.5985   15.749   3.5985   15.749   3.5985   38.802   4.7549   38.802   4.7549 -0.000000 0.000000 
1 1 1    8    0   27 o  206.874   3.3991  429.457   19.865  429.457   19.865  429.457   19.865  206.874   4.8071  206.874   4.8071 -0.000000 0.000000 
1 1 1    8    0   28 o   10.686   4.9851  -0.4691   3.7185  -0.4691   3.7185  -0.4691   3.7185   10.686   7.0500   10.686   7.0500 -0.000000 0.000000 
1 1 1    8    0   30 o   14.108   5.9331   2.2878   4.0557   2.2878   4.0557   2.2878   4.0557   14.108   8.3906   14.108   8.3906 -0.000000 0.000000 
1 1 1    8    0   31 o   52.461   4.3758   28.791   6.3407   28.791   6.3407   28.791   6.3407   52.461   6.1883   52.461   6.1883 -0.000000 0.000000 
1 1 1    8    0   32 o  137.628   4.1601  191.490   16.130  191.490   16.130  191.490   16.130  137.628   5.8832  137.628   5.8832 -0.000000 0.000000 
1 1 1    8    0   33 o   10.728   4.6702   1.0172   2.6924   1.0172   2.6924   1.0172   2.6924   10.728   6.6047   10.728   6.6047 -0.000000 0.000000 
1 1 1    8    0   34 o   54.183   2.9658   30.005   4.4915   30.005   4.4915   30.005   4.4915   54.183   4.1943   54.183   4.1943 -0.000000 0.000000 
1 1 1    8    0   35 o   6.8860   3.4301  -2.3512   2.4474  -2.3512   2.4474  -2.3512   2.4474   6.8860   4.8510   6.8860   4.8510 -0.000000 0.000000 
1 1 1    8    0   36 o   78.796   2.7641   62.865   6.1281   62.865   6.1281   62.865   6.1281   78.796   3.9091   78.796   3.9091 -0.000000 0.000000 
1 1 1    8    0   37 o   63.445   2.8576   40.978   5.0852   40.978   5.0852   40.978   5.0852   63.445   4.0413   63.445   4.0413 -0.000000 0.000000 
1 1 1    8    0   38 o   81.832   4.0424   68.855   9.2642   68.855   9.2642   68.855   9.2642   81.832   5.7168   81.832   5.7168 -0.000000 0.000000 
1 1 1    8    0   40 o   36.902   3.4276   14.044   3.5636   14.044   3.5636   14.044   3.5636   36.902   4.8474   36.902   4.8474 -0.000000 0.000000 
1 1 1    8    0   41 o   87.241   2.2533   76.898   5.5439   76.898   5.5439   76.898   5.5439   87.241   3.1866   87.241   3.1866 -0.000000 0.000000 
1 1 1    8    0   42 o   94.621   2.2444   90.469   5.9919   90.469   5.9919   90.469   5.9919   94.621   3.1741   94.621   3.1741 -0.000000 0.000000 
1 1 1    8    0   43 o   26.864   3.6041   8.0457   2.4595   8.0457   2.4595   8.0457   2.4595   26.864   5.0969   26.864   5.0969 -0.000000 0.000000 
1 1 1    8    0   44 o   70.913   2.2856   51.101   4.5638   51.101   4.5638   51.101   4.5638   70.913   3.2323   70.913   3.2323 -0.000000 0.000000 
1 1 1    8    0   45 o   37.455   2.9114   14.788   3.0193   14.788   3.0193   14.788   3.0193   37.455   4.1174   37.455   4.1174 -0.000000 0.000000 
1 1 1    8    0   46 o   7.6378   3.5527  -0.0972   1.8705  -0.0972   1.8705  -0.0972   1.8705   7.6378   5.0243   7.6378   5.0243 -0.000000 0.000000 
1 1 1    8    0   47 o   17.485   4.8387   4.3726   2.2788   4.3726   2.2788   4.3726   2.2788   17.485   6.8429   17.485   6.8429 -0.000000 0.000000 
1 1 1    8    0   48 o   47.084   2.3990   22.900   3.1616   22.900   3.1616   22.900   3.1616   47.084   3.3927   47.084   3.3927 -0.000000 0.000000 
1 1 1    8    0   49 o   12.729   4.5408   2.5698   2.0021   2.5698   2.0021   2.5698   2.0021   12.729   6.4217   12.729   6.4217 -0.000000 0.000000 
1 1 1    8    0   50 o   38.282   2.5788   15.403   2.7453   15.403   2.7453   15.403   2.7453   38.282   3.6469   38.282   3.6469 -0.000000 0.000000 
1 1 1    8    0   51 o   38.424   3.5590   16.322   3.7626   16.322   3.7626   16.322   3.7626   38.424   5.0332   38.424   5.0332 -0.000000 0.000000 
1 1 1    8    0   52 o   20.016   4.1808   5.1848   2.0552   5.1848   2.0552   5.1848   2.0552   20.016   5.9125   20.016   5.9125 -0.000000 0.000000 
1 1 1    8    0   53 o   7.7071   3.6173  -0.1072   1.9975  -0.1072   1.9975  -0.1072   1.9975   7.7071   5.1156   7.7071   5.1156 -0.000000 0.000000 
1 1 1    8    1    0 o  200.704   2.6741  403.315   15.168  403.315   15.168  403.315   15.168  200.704   3.7817  200.704   3.7817 -0.000000 0.000000 
1 1 1    8    1    1 o  277.760   3.6131  771.146   19.674  776.036   31.116  767.890   25.395  278.477   5.5869  277.043   4.5832 1.433594 7.226292 
1 1 1    8    1    2 o  392.721   5.1605  1544.23   40.529  1519.38   57.308  1569.10   57.324  389.556   7.3556  395.886   7.2400 -6.330292 10.32097 
1 1 1    8    1    3 o  104.918   2.3119  109.039   4.7696  115.757   7.5583  104.594   6.1484  107.576   3.5130  102.261   3.0062 5.314842 4.623711 
1 1 1    8    1    4 o  205.707   2.9948  420.897   12.099  435.896   19.154  410.936   15.608  208.732   4.5881  202.682   3.8504 6.049988 5.989664 
1 1 1    8    1    5 o  212.303   2.3744  450.840   10.082  451.812   14.253  449.866   14.263  212.532   3.3532  212.074   3.3627 0.4581909 4.748862 
1 1 1    8    1    6 o  326.009   3.1578  1063.35   20.588  1077.30   29.115  1049.40   29.116  328.148   4.4363  323.870   4.4951 4.278107 6.315569 
1 1 1    8    1    7 o  172.451   2.1300  297.539   7.3435  307.264   10.385  287.812   10.386  175.271   2.9625  169.632   3.0612 5.639923 4.260021 
1 1 1    8    1    8 o  257.908   2.9264  666.071   14.934  661.122   22.805  669.786   19.760  257.061   4.4357  258.756   3.8182 -1.695190 5.852743 
1 1 1    8    1    9 o  197.328   2.7446  384.175   10.249  373.476   12.518  405.938   17.853  193.229   3.2391  201.427   4.4316 -8.198486 5.489104 
1 1 1    8    1   10 o  161.793   2.6054  266.473   7.8804  248.660   13.628  275.422   9.6592  157.648   4.3222  165.938   2.9105 -8.290756 5.210759 
1 1 1    8    1   11 o  432.790   4.2495  1879.88   36.361  1843.03   55.515  1907.56   48.119  429.028   6.4698  436.552   5.5112 -7.523895 8.498957 
1 1 1    8    1   12 o  531.030   5.0415  2818.20   53.052  2870.49   81.023  2778.96   70.192  535.276   7.5683  526.783   6.6623 8.493591 10.08294 
1 1 1    8    1   13 o  434.331   4.3011  1895.24   36.914  1845.62   56.363  1932.52   48.849  429.290   6.5646  439.371   5.5590 -10.08145 8.602140 
1 1 1    8    1   14 o  482.500   4.6764  2340.04   44.589  2280.55   68.082  2384.73   59.005  477.039   7.1359  487.961   6.0461 -10.92130 9.352885 
1 1 1    8    1   15 o  244.282   2.9845  597.343   14.580  591.191   20.612  603.505   20.628  243.022   4.2408  245.542   4.2004 -2.520203 5.968913 
1 1 1    8    1   16 o  269.178   3.1723  725.527   17.076  738.261   24.146  712.787   24.153  271.544   4.4461  266.812   4.5262 4.731934 6.344632 
1 1 1    8    1   17 o   99.853   2.1395   99.767   4.2727   99.776   6.0406   99.759   6.0443   99.858   3.0246   99.849   3.0267 0.8705139E-02 4.278952 
1 1 1    8    1   18 o  274.043   3.2353  752.423   17.729  769.253   25.083  735.621   25.062  277.111   4.5258  270.975   4.6243 6.135864 6.470504 
1 1 1    8    1   19 f   21.771   3.4801   4.9306   1.4725   5.0259   2.2263   4.8566   1.9632   21.950   5.1539   21.592   4.6780 0.3581352 6.960292 
1 1 1    8    1   20 f   93.667   2.6371   87.962   4.9332   82.760   6.9915   93.120   6.9617   90.902   3.8456   96.433   3.6096 -5.530678 5.274291 
1 1 1    8    1   21 o   61.080   2.6373   37.204   3.2068   42.627   4.6912   32.447   4.3935   65.243   3.5952   56.916   3.8596 8.326824 5.274631 
1 1 1    8    1   22 o  156.540   3.6453  248.818   10.750  255.029   13.243  236.818   18.407  159.529   4.1507  153.552   5.9937 5.976349 7.290627 
1 1 1    8    1   23 o  288.065   5.8256  837.446   33.563  838.164   47.557  836.734   47.373  288.184   8.2512  287.946   8.2260 0.2380066 11.65112 
1 1 1    8    1   24 o   83.779   3.7097   70.457   6.2140   70.230   8.8894   70.675   8.6899   83.642   5.3139   83.915   5.1778 -0.2731323 7.419406 
1 1 1    8    1   25 o  239.122   3.6639  573.888   17.522  575.154   24.793  572.625   24.768  239.386   5.1785  238.858   5.1846 0.5278931 7.327840 
1 1 1    8    1   26 o   25.832   4.6168   7.4005   2.4139   4.1848   4.3518   8.8297   2.9011   22.002   7.8323   29.662   4.8903 -7.659576 9.233637 
1 1 1    8    1   27 o   73.385   3.4213   54.347   4.6805   53.247   8.2409   54.871   5.6867   72.783   5.6613   73.987   3.8431 -1.204140 6.842513 
1 1 1    8    1   28 o  181.904   4.5385   0.0000   0.0000  ?   ?   332.081   16.511  ?   ?   181.904   4.5385      ?      ? 
1 1 1    8    1   29 o   64.444   4.3093   42.947   5.3992   33.168   7.9172   51.449   7.3821   57.337   6.9041   71.550   5.1587 -14.21351 8.618526 
1 1 1    8    1   30 o  164.211   3.0822  270.878   10.122  273.216   14.337  268.555   14.294  164.919   4.3466  163.502   4.3711 1.417160 6.164393 
1 1 1    8    1   31 o  182.324   3.2078  334.249   11.697  337.590   16.586  330.944   16.498  183.232   4.5261  181.415   4.5469 1.817276 6.415560 
1 1 1    8    1   32 o   14.900   4.1298   0.8122   1.9103   2.7119   2.7493  -0.9610   2.6562   17.576   6.2285   12.224   5.4246 5.352014 8.259605 
1 1 1    8    1   33 o   94.137   3.5081   93.134   6.1074  100.306   7.5200   79.236   10.468   99.873   3.7648   88.402   5.9206 11.47044 7.016209 
1 1 1    8    1   34 o  102.257   3.3610  105.064   6.5135  103.684   7.9981  107.782   11.224  101.440   3.9423  103.073   5.4447 -1.633224 6.722028 
1 1 1    8    1   35 o   32.411   4.4011   10.836   2.6853   10.570   3.3442   11.318   4.5053   32.262   5.1830   32.561   7.1145 -0.2996559 8.802204 
1 1 1    8    1   36 o  120.454   3.4726  146.107   7.9432  143.154   9.7607  151.896   13.668  118.964   4.1024  121.943   5.6042 -2.978912 6.945218 
1 1 1    8    1   37 o   66.178   2.8491   44.316   3.7667   41.564   5.2837   47.159   5.3711   64.072   4.1233   68.285   3.9328 -4.213722 5.698137 
1 1 1    8    1   38 o   78.449   3.4480   63.568   5.1401   65.447   6.4049   60.168   8.6153   80.357   3.9853   76.540   5.6279 3.816254 6.896084 
1 1 1    8    1   39 o   62.851   6.3529   40.970   7.9857   40.970   7.9857  ?   ?    62.851   6.3529  ?   ?       ?      ? 
1 1 1    8    1   40 o   35.655   4.7747   0.0000   0.0000  ?   ?    13.032   3.4049  ?   ?    35.655   4.7747      ?      ? 
1 1 1    8    1   41 o   50.704   2.8250   27.186   2.7020   22.974   4.4374   29.667   3.4063   47.278   4.6929   54.130   3.1464 -6.851967 5.650081 
1 1 1    8    1   42 o   16.452   4.0465   2.2706   1.5509   3.7417   2.7681   1.5976   1.8724   19.077   6.2724   13.827   5.1141 5.250246 8.093013 
1 1 1    8    1   43 o   28.528   2.9133   8.4152   1.6528   7.7103   2.3934   9.0577   2.2851   27.328   4.3790   29.727   3.8435 -2.399099 5.826536 
1 1 1    8    1   44 f   79.015   2.2391   63.710   3.5243   70.972   5.0290   56.703   4.9404   83.516   3.0108   74.514   3.3151 9.002304 4.478235 
1 1 1    8    1   45 o   57.973   2.6409   34.780   2.9951   35.263   3.8737   34.061   4.7229   58.668   3.3014   57.277   4.1229 1.390686 5.281757 
1 1 1    8    1   46 f   20.010   3.8726   4.4618   1.6020   3.9672   2.3411   4.8973   2.1970   18.985   5.7069   21.035   5.2364 -2.049381 7.745174 
1 1 1    8    1   47 o   19.877   3.5988   4.3069   1.5163   6.3813   2.1971   2.4203   2.0953   24.201   4.7073   15.552   5.4448 8.648971 7.197540 
1 1 1    8    1   48 o   43.519   3.1447   21.297   2.5342   24.712   3.2323   15.849   4.0825   48.888   3.3058   38.150   5.3506 10.73846 6.289398 
1 1 1    8    1   49 o   34.930   2.7082   12.791   1.8891   13.504   2.7656   12.167   2.5864   35.827   3.8598   34.033   3.7998 1.793396 5.416301 
1 1 1    8    1   50 o   10.300   3.2506  -0.3677   1.3063  -0.1206   1.6011  -0.8596   2.2589   9.8497   4.3020   10.749   4.8742 -0.8996906 6.501106 
1 1 1    8    1   51 o   21.089   4.3664   5.4695   2.0592   3.5322   3.0424   7.1071   2.7972   17.747   6.5256   24.430   5.8033 -6.682676 8.732804 
1 1 1    8    1   52 o   21.252   4.2590   5.3243   1.8735   6.8001   2.9751   4.3544   2.4117   23.465   6.2327   19.040   5.8062 4.424843 8.518098 
1 1 1    8    1   53 o   31.340   3.4590   10.849   2.0864   8.6543   2.7249   13.958   3.2436   27.240   5.1883   35.440   4.5761 -8.200375 6.918023 
1 1 1    8    2    0 o  360.019   4.7973  1298.19   48.812  1298.19   48.812  1298.19   48.812  360.019   6.7844  360.019   6.7844 -0.000000 0.000000 
1 1 1    8    2    1 o  392.429   4.7113  1545.67   36.182  1521.23   57.195  1561.97   46.718  389.795   7.3365  395.063   5.9127 -5.268341 9.422538 
1 1 1    8    2    2 o  401.772   4.6869  1593.87   37.097  1738.63   58.677  1497.48   47.880  416.737   7.0401  386.807   6.1891 29.92972 9.373741 
1 1 1    8    2    3 o  326.270   4.0639  1063.61   26.002  1073.88   41.116  1056.77   33.567  327.556   6.2762  324.983   5.1643 2.572998 8.127795 
1 1 1    8    2    4 o  506.676   5.2080  2570.68   52.765  2511.02   74.617  2630.34   74.625  500.788   7.4499  512.563   7.2796 -11.77512 10.41607 
1 1 1    8    2    5 o  302.678   3.2022  912.940   19.220  943.518   29.360  890.010   25.424  307.088   4.7803  298.269   4.2620 8.818970 6.404380 
1 1 1    8    2    6 o  183.183   2.6818  331.564   9.3287  348.621   16.117  322.971   11.440  186.674   4.3169  179.693   3.1832 6.980988 5.363592 
1 1 1    8    2    7 o  251.526   3.3766  628.560   16.694  656.413   26.403  610.007   21.548  256.125   5.1542  246.927   4.3633 9.197418 6.753117 
1 1 1    8    2    8 o  273.627   3.5777  744.004   19.250  776.898   30.406  722.001   24.868  278.625   5.4565  268.629   4.6287 9.996521 7.155310 
1 1 1    8    2    9 o   92.219   2.0761   85.010   3.8277   81.752   5.3440   88.442   5.4850   90.406   2.9556   94.033   2.9165 -3.626549 4.152300 
1 1 1    8    2   10 o  129.201   2.4913  167.514   6.3023  164.366   9.9404  169.630   8.1497  128.177   3.8776  130.224   3.1291 -2.046143 4.982667 
1 1 1    8    2   11 o  178.941   2.6487  318.567   8.9649  325.760   15.514  314.961   10.984  180.436   4.2992  177.445   3.0951 2.991272 5.297418 
1 1 1    8    2   12 o  110.676   2.0796  123.308   4.5428  117.304   6.9176  127.860   6.0238  108.289   3.1940  113.062   2.6639 -4.773376 4.159130 
1 1 1    8    2   13 o  379.118   3.8013  1440.60   28.513  1425.95   43.522  1451.61   37.741  377.399   5.7660  380.837   4.9550 -3.437866 7.602567 
1 1 1    8    2   14 o   26.090   2.5479   6.7570   1.3223   7.8302   1.9613   5.8627   1.7905   27.975   3.5055   24.206   3.6985 3.769299 5.095817 
1 1 1    8    2   15 o   80.199   1.9598   64.239   3.1220   65.242   4.7155   63.457   4.1657   80.753   2.9197   79.644   2.6152 1.108978 3.919696 
1 1 1    8    2   16 o  302.031   3.1427  909.597   18.826  941.422   28.741  885.682   24.914  306.618   4.6867  297.443   4.1881 9.175171 6.285339 
1 1 1    8    2   17 o  407.428   4.3412  1664.22   35.374  1669.51   50.020  1658.93   50.033  408.077   6.1288  406.779   6.1499 1.298340 8.682383 
1 1 1    8    2   18 f  130.374   2.4878  170.221   6.3581  169.838   10.035  170.477   8.2181  130.237   3.8527  130.510   3.1484 -0.2730408 4.975512 
1 1 1    8    2   19 o  266.703   3.4936  713.199   18.255  712.545   28.868  713.636   23.565  266.534   5.4154  266.873   4.4151 -0.3383484 6.987113 
1 1 1    8    2   20 o  109.364   2.6427  119.765   5.7796  122.145   8.2213  117.439   8.1268  110.438   3.7221  108.289   3.7524 2.149536 5.285320 
1 1 1    8    2   21 o  154.852   3.6242  240.123   10.554  241.555   18.399  239.421   12.884  155.120   5.9306  154.585   4.1674 0.5357208 7.248395 
1 1 1    8    2   22 o   89.021   3.6438   79.403   6.4805   81.652   9.4305   77.391   8.9204   90.209   5.2270   87.832   5.0781 2.376839 7.287567 
1 1 1    8    2   23 o   53.034   4.9708   0.0000   0.0000  ?   ?    28.221   5.2725  ?   ?    53.034   4.9708      ?      ? 
1 1 1    8    2   24 o  193.538   4.6252   0.0000   0.0000  ?   ?   375.662   17.903  ?   ?   193.538   4.6252      ?      ? 
1 1 1    8    2   25 o  116.464   3.5190  138.556   7.6500  129.085   13.256  143.286   9.3673  113.351   5.8474  119.577   3.9169 -6.225990 7.038020 
1 1 1    8    2   26 o   19.011   4.5671   3.4571   2.1176   0.6628   3.9654   4.5719   2.5046   17.016   7.0711   21.005   5.7822 -3.989389 9.134203 
1 1 1    8    2   27 o   91.476   3.2952   81.774   5.6872   90.535   10.065   77.664   6.8932   94.934   5.3009   88.018   3.9158 6.916008 6.590392 
1 1 1    8    2   28 o   28.493   5.1869   8.2209   2.6892   8.8167   5.3685   8.0214   3.1071   29.263   8.6063   27.723   5.7922 1.540630 10.37390 
1 1 1    8    2   29 o   89.646   3.3251   81.744   5.6908   84.396   7.1276   77.080   9.4517   91.737   3.8848   87.555   5.3976 4.182228 6.650251 
1 1 1    8    2   30 o  126.411   3.4702  162.258   8.3066  165.632   10.277  155.899   14.108  128.449   4.0004  124.374   5.6715 4.074051 6.940352 
1 1 1    8    2   31 o   54.073   2.9733   29.140   3.1986   33.673   4.7491   25.377   4.3273   57.897   4.1013   50.250   4.3058 7.646992 5.946529 
1 1 1    8    2   32 f   95.050   2.7845   90.786   5.2910   94.554   7.5386   87.127   7.4278   97.000   3.8859   93.100   3.9891 3.899612 5.568929 
1 1 1    8    2   33 o  116.998   2.8171  137.702   6.5901  142.445   9.4129  133.141   9.2294  118.979   3.9557  115.017   4.0122 3.961472 5.634282 
1 1 1    8    2   34 o   52.760   2.6747   28.492   2.6880   26.464   4.4652   29.644   3.3664   51.203   4.3603   54.317   3.0988 -3.114361 5.349324 
1 1 1    8    2   35 o  114.859   2.5297  132.320   5.6626  135.510   9.1426  130.334   7.2125  115.885   3.9447  113.832   3.1680 2.053558 5.059345 
1 1 1    8    2   36 o   52.102   2.8590   27.599   2.9504   26.282   4.4308   28.647   3.9547   50.934   4.3495   53.270   3.7120 -2.335350 5.718094 
1 1 1    8    2   37 o   61.488   2.7495   38.158   3.3695   39.064   5.0017   37.405   4.5593   62.130   4.0252   60.845   3.7467 1.285385 5.499056 
1 1 1    8    2   38 o   62.368   3.2773   39.698   4.0255   40.121   5.2718   39.106   6.2341   62.870   4.1926   61.866   5.0383 1.004093 6.554624 
1 1 1    8    2   39 o   42.746   5.1568   19.251   4.2622   23.950   6.3439   15.384   5.7545   47.977   6.6113   37.515   7.9159 10.46206 10.31359 
1 1 1    8    2   40 o   79.354   3.1436   0.0000   0.0000  ?   ?    63.665   4.9892  ?   ?    79.354   3.1436      ?      ? 
1 1 1    8    2   41 o   44.004   3.1615   19.775   2.7757   21.759   4.0638   18.040   3.8002   46.080   4.4095   41.929   4.5317 4.151024 6.323024 
1 1 1    8    2   42 o  102.460   2.8377  107.389   5.8138  106.985   8.3012  107.777   8.1448  102.244   4.0595  102.675   3.9663 -0.4310989 5.675476 
1 1 1    8    2   43 o   20.499   4.4208   4.0350   2.0884   7.0596   3.2424   1.8907   2.7301   25.231   6.4104   15.767   6.0894 9.464198 8.841556 
1 1 1    8    2   44 o   21.311   4.6921   4.9710   2.2005   5.0147   3.3334   4.9372   2.9294   21.433   6.8755   21.189   6.3867 0.2441292 9.384174 
1 1 1    8    2   45 o   79.948   2.2874   65.420   3.6569   65.782   5.2218   65.071   5.1228   80.152   3.2574   79.743   3.2121 0.4088516 4.574739 
1 1 1    8    2   46 o   46.087   2.9314   22.605   2.6077   24.302   3.3663   20.059   4.1237   48.580   3.4648   43.594   4.7296 4.985493 5.862882 
1 1 1    8    2   47 o   20.799   3.4900   4.5655   1.5664   7.4326   2.3064   2.1105   2.1342   26.599   4.3355   14.999   5.4703 11.59966 6.980045 
1 1 1    8    2   48 f   34.281   2.8281   12.128   1.9223   14.335   2.9467   10.493   2.5364   36.955   3.9868   31.608   4.0122 5.346960 5.656223 
1 1 1    8    2   49 o   14.403   3.6784   1.9257   1.3315   2.6156   2.1658   1.5064   1.6882   15.826   5.5361   12.980   4.8450 2.846020 7.356811 
1 1 1    8    2   50 o   30.246   3.2511   9.7272   1.9503   8.7004   2.5645   11.136   3.0034   28.424   4.5111   32.068   4.6829 -3.643860 6.502276 
1 1 1    8    2   51 o   29.120   3.4877   8.4963   1.8782   13.067   3.4405   6.5559   2.2416   34.217   5.0275   24.023   4.8355 10.19384 6.975465 
1 1 1    8    2   52 o   13.414   4.0795   1.0309   1.5084  -0.0001   4.1834   1.1849   1.6172   14.845   6.6872   11.983   4.6745 2.861677 8.159059 
1 1 1    8    2   53 o   27.417   4.3447   9.2192   2.3122   9.6070   3.4926   8.9167   3.0850   27.704   6.4231   27.129   5.8524 0.5744305 8.689464 
1 1 1    8    3    0 o  259.923   3.8040  676.685   27.939  676.685   27.939  676.685   27.939  259.923   5.3796  259.923   5.3796 -0.000000 0.000000 
1 1 1    8    3    1 o  118.269   2.6616  139.927   6.2907  132.701   8.8433  147.330   8.9505  115.177   3.8390  121.361   3.6875 -6.184181 5.323169 
1 1 1    8    3    2 o  360.575   4.3523  1294.17   30.834  1338.33   48.733  1264.69   39.817  365.649   6.6639  355.500   5.6002 10.14893 8.704583 
1 1 1    8    3    3 o  267.561   4.4954  720.233   20.803  709.176   41.527  723.938   24.037  266.121   7.8022  269.001   4.4679 -2.879150 8.990887 
1 1 1    8    3    4 o  255.212   3.4475  654.520   17.209  637.814   27.177  665.702   22.234  252.467   5.3823  257.958   4.3096 -5.490631 6.895019 
1 1 1    8    3    5 o  121.569   2.3239  148.542   5.3276  145.663   9.1801  150.004   6.5420  120.671   3.8038  122.466   2.6709 -1.795326 4.647853 
1 1 1    8    3    6 o  486.951   5.3509  2362.79   49.259  2409.81   85.278  2339.25   60.344  490.464   8.6936  483.437   6.2411 7.027008 10.70186 
1 1 1    8    3    7 o  195.240   3.7195  378.807   12.623  386.775   25.238  376.150   14.577  196.568   6.4197  193.913   3.7586 2.655334 7.439098 
1 1 1    8    3    8 o  202.972   3.0188  412.507   12.019  410.422   18.921  413.918   15.563  202.532   4.6710  203.412   3.8255 -0.8795624 6.037611 
1 1 1    8    3    9 o  374.435   4.3433  1408.33   30.626  1388.95   52.989  1418.05   37.529  372.428   7.1140  376.441   4.9847 -4.013489 8.686555 
1 1 1    8    3   10 o   62.446   2.5178   39.006   3.1443   38.608   4.4220   39.414   4.4719   62.124   3.5591   62.769   3.5622 -0.6451912 5.035511 
1 1 1    8    3   11 o  328.789   3.8647  1081.38   23.981  1084.02   41.483  1080.06   29.390  329.039   6.3036  328.539   4.4729 0.4997253 7.729305 
1 1 1    8    3   12 o  151.868   3.3140  234.584   7.9980  224.598   17.845  237.094   8.9469  149.779   5.9572  153.957   2.9056 -4.178116 6.628003 
1 1 1    8    3   13 o  384.436   4.3949  1474.94   31.924  1495.37   55.245  1464.69   39.116  386.341   7.1498  382.532   5.1128 3.809296 8.789822 
1 1 1    8    3   14 o  119.322   2.3629  142.664   5.3340  141.801   9.1626  143.105   6.5603  119.039   3.8486  119.606   2.7425 -0.5665207 4.725730 
1 1 1    8    3   15 o  305.908   3.8897  939.248   23.316  928.515   36.757  946.476   30.161  304.386   6.0380  307.429   4.9054 -3.042664 7.779443 
1 1 1    8    3   16 o  420.803   4.7242  1774.08   37.511  1780.37   64.921  1770.93   45.959  421.170   7.7072  420.436   5.4656 0.7342529 9.448479 
1 1 1    8    3   17 o   88.993   2.1928   80.228   3.6714   76.325   6.3041   82.231   4.5163   87.324   3.6096   90.661   2.4908 -3.337082 4.385552 
1 1 1    8    3   18 o  233.933   3.9278  544.846   14.758  555.449   32.968  542.188   16.504  235.151   7.0099  232.715   3.5459 2.435623 7.855661 
1 1 1    8    3   19 o  237.852   3.9997  581.279   16.285  541.063   32.511  594.749   18.816  232.018   7.0062  243.687   3.8606 -11.66861 7.999423 
1 1 1    8    3   20 o  146.567   3.2777  216.692   8.3016  212.553   16.573  218.079   9.5917  145.542   5.6935  147.592   3.2494 -2.050125 6.555467 
1 1 1    8    3   21 f  227.580   4.9102  520.567   22.344  536.702   31.871  504.969   31.335  231.056   6.8967  224.105   6.9911 6.951096 9.820428 
1 1 1    8    3   22 o  320.264   6.1307  1035.40   39.247  1080.79   55.789  990.929   55.224  327.263   8.5236  313.265   8.8142 13.99808 12.26136 
1 1 1    8    3   23 o  124.535   3.7559  155.132   9.3324  170.959   13.621  141.130   12.812  130.508   5.2186  118.561   5.4030 11.94676 7.511736 
1 1 1    8    3   24 f  187.157   3.7536  343.943   13.278  374.848   23.339  329.154   16.145  193.132   6.0422  181.182   4.4554 11.94998 7.507276 
1 1 1    8    3   25 o  325.577   4.4191  1065.69   28.773  1081.10   40.786  1050.41   40.598  327.929   6.2188  323.224   6.2802 4.704681 8.838168 
1 1 1    8    3   26 o   55.412   2.8836   30.653   3.1737   31.841   4.8165   29.742   4.2191   56.350   4.2738   54.474   3.8725 1.875977 5.767289 
1 1 1    8    3   27 f  112.978   3.4795  131.169   7.2345  120.236   12.807  136.292   8.7672  109.346   5.8563  116.610   3.7592 -7.263504 6.959014 
1 1 1    8    3   28 o   92.656   2.6947   85.973   4.9905   88.879   7.2173   83.312   6.9081   94.153   3.8328   91.160   3.7890 2.993530 5.389498 
1 1 1    8    3   29 o  152.978   2.9842  235.016   9.1217  224.609   12.950  245.263   12.851  149.600   4.3282  156.355   4.1095 -6.754730 5.968336 
1 1 1    8    3   30 o   73.636   2.7275   54.602   3.9743   53.128   6.0329   55.733   5.2827   72.734   4.1472   74.538   3.5436 -1.804504 5.454959 
1 1 1    8    3   31 o  237.388   3.3756  566.045   15.675  571.813   24.969  562.293   20.137  238.234   5.2404  236.542   4.2565 1.691391 6.751265 
1 1 1    8    3   32 o  101.760   2.4786  103.146   4.8923  107.348   8.0294  100.665   6.1698  103.347   3.8847  100.173   3.0796 3.174759 4.957273 
1 1 1    8    3   33 o  236.993   3.3353  565.914   15.458  570.570   24.622  562.884   19.860  237.578   5.1820  236.409   4.2004 1.169098 6.670549 
1 1 1    8    3   34 o  114.336   2.5772  132.590   5.7152  127.429   9.1927  135.842   7.2969  112.410   4.0889  116.262   3.1381 -3.851891 5.154327 
1 1 1    8    3   35 o   30.108   3.5747   9.8705   1.8680   8.1943   3.3964   10.597   2.2367   27.775   6.2634   32.441   3.4473 -4.666166 7.149421 
1 1 1    8    3   36 o   77.558   3.3321   60.924   4.2555   61.380   9.1374   60.798   4.8088   77.404   5.9024   77.712   3.0940 -0.3078842 6.664151 
1 1 1    8    3   37 o   23.916   3.9865   5.9621   1.8148   6.5074   3.0607   5.6664   2.2538   24.681   6.2028   23.150   5.0094 1.530336 7.973000 
1 1 1    8    3   38 o   26.818   5.8842   7.6817   3.0701   7.6817   3.0701  ?   ?    26.818   5.8842  ?   ?       ?      ? 
1 1 1    8    3   39 o   99.913   3.2247   98.522   5.3776  107.782   11.555   95.962   6.0757  102.306   5.6472   97.519   3.1151 4.786987 6.449391 
1 1 1    8    3   40 o   48.829   3.8114   0.0000   0.0000  ?   ?    24.236   3.7221  ?   ?    48.829   3.8114      ?      ? 
1 1 1    8    3   41 o   42.308   3.1461   18.503   2.6197   17.423   4.0086   19.309   3.4612   41.116   4.8748   43.500   3.9784 -2.384113 6.292121 
1 1 1    8    3   42 o  109.075   2.8708  122.276   6.2334  114.216   9.0541  129.537   8.5944  105.497   4.2912  112.652   3.8146 -7.155785 5.741548 
1 1 1    8    3   43 o   44.585   3.2362   20.994   2.7921   18.669   4.3946   22.568   3.6156   42.251   5.2005   46.919   3.8530 -4.667923 6.472344 
1 1 1    8    3   44 o   36.774   3.3364   14.054   2.4363   14.667   3.7019   13.585   3.2359   37.400   4.9491   36.148   4.4759 1.252777 6.672834 
1 1 1    8    3   45 o   20.057   4.3025   4.0603   2.0480   6.9592   3.0075   1.5537   2.7966   24.891   6.0842   15.222   6.0852 9.668726 8.605049 
1 1 1    8    3   46 o   67.954   2.9595   48.403   3.9931   46.384   5.9332   50.074   5.3988   66.456   4.4640   69.452   3.8867 -2.995964 5.918958 
1 1 1    8    3   47 o   26.295   3.9304   7.7959   2.0019   8.6981   2.7490   6.7772   2.9210   28.176   5.0621   24.413   6.0139 3.763586 7.860779 
1 1 1    8    3   48 o   38.829   3.2149   16.165   2.4450   20.048   3.4996   12.461   3.4174   43.685   4.0056   33.973   5.0297 9.712276 6.429798 
1 1 1    8    3   49 o   29.523   4.5584   9.9229   2.3789   9.6747   2.7614   10.637   4.6850   30.009   4.6010   29.038   7.8707 0.9711990 9.116852 
1 1 1    8    3   50 o   13.187   4.1014   0.0027   1.6312  -0.3314   1.8011   1.5271   3.8471   10.131   4.4850   16.243   6.8681 -6.111788 8.202847 
1 1 1    8    3   51 o   34.161   3.1586   12.804   2.1331   14.871   3.0185   10.742   3.0148   37.181   4.0592   31.141   4.8405 6.039585 6.317213 
1 1 1    8    3   52 o   30.547   5.2100   10.573   2.5813   15.293   6.2102   9.5877   2.8380   31.847   9.2214   29.247   4.8519 2.599712 10.41996 
1 1 1    8    3   53 o   15.798   4.4767   2.4363   2.0644   2.9721   2.3595   0.6875   4.2628   16.199   5.7672   15.397   6.8485 0.8018847 8.953329 
1 1 1    8    4    0 o   98.005   2.5886   96.466   7.1538   96.466   7.1538   96.466   7.1538   98.005   3.6608   98.005   3.6608 -0.000000 0.000000 
1 1 1    8    4    1 o  291.456   4.0977  850.110   23.886  843.585   33.761  856.650   33.798  290.335   5.8141  292.576   5.7758 -2.241058 8.195412 
1 1 1    8    4    2 o   49.916   2.7367   23.340   2.4129   21.731   2.7742   28.336   4.8894   46.612   2.9759   53.219   4.5937 -6.607647 5.473352 
1 1 1    8    4    3 o  454.811   6.8175  2094.46   53.397  2115.82   61.652  2030.34  106.822  459.746   6.7050  449.875   11.872 9.871155 13.63494 
1 1 1    8    4    4 o  420.208   4.9942  1778.09   40.992  1817.93   52.914  1718.29   64.827  426.184   6.2079  414.233   7.8250 11.95108 9.988382 
1 1 1    8    4    5 o  394.224   3.9382  1552.33   30.763  1576.38   46.966  1534.25   40.713  396.875   5.9170  391.572   5.1987 5.303284 7.876324 
1 1 1    8    4    6 o  183.084   3.4394  320.238   11.134  367.936   22.275  304.355   12.854  191.739   5.8087  174.429   3.6847 17.31004 6.878822 
1 1 1    8    4    7 o   91.560   2.9794   84.526   4.7442   82.541   9.3732   85.210   5.5009   90.822   5.1602   92.299   2.9799 -1.477234 5.958860 
1 1 1    8    4    8 o  397.482   4.5182  1575.52   33.946  1600.28   58.727  1563.10   41.600  399.750   7.3455  395.215   5.2629 4.534607 9.036327 
1 1 1    8    4    9 o  186.118   2.7233  347.392   9.5713  343.969   16.487  349.132   11.755  185.412   4.4460  186.824   3.1460 -1.412796 5.446508 
1 1 1    8    4   10 o  167.161   2.5668  277.790   8.1392  285.040   14.013  274.099   9.9986  168.787   4.1512  165.536   3.0201 3.250351 5.133516 
1 1 1    8    4   11 o  209.110   3.0482  439.941   12.468  425.628   19.647  449.591   16.132  206.233   4.7633  211.987   3.8049 -5.753738 6.096412 
1 1 1    8    4   12 o  137.166   2.4140  189.413   6.2556  184.552   10.722  191.921   7.7025  135.815   3.9471  138.518   2.7803 -2.703049 4.828066 
1 1 1    8    4   13 o  356.464   4.1665  1274.76   28.000  1265.23   48.417  1279.55   34.321  355.380   6.8120  357.547   4.7995 -2.166870 8.333044 
1 1 1    8    4   14 o  209.382   2.9224  440.625   11.538  433.267   19.896  444.353   14.163  208.029   4.7821  210.736   3.3604 -2.707230 5.844703 
1 1 1    8    4   15 o  668.102   7.2160  4499.25   90.818  4469.68  157.230  4514.05  111.254  665.739   11.809  670.465   8.2968 -4.725525 14.43195 
1 1 1    8    4   16 o  215.121   2.9470  467.171   11.929  451.656   20.566  475.036   14.643  212.366   4.8421  217.876   3.3605 -5.510147 5.894001 
1 1 1    8    4   17 o  237.707   3.9418  556.447   15.114  583.262   33.802  549.745   16.898  241.063   7.0109  234.352   3.6052 6.710709 7.883572 
1 1 1    8    4   18 o  119.181   3.0413  140.788   5.8618  144.861   13.007  139.750   6.5665  120.189   5.4110  118.172   2.7783 2.017334 6.082592 
1 1 1    8    4   19 o  108.429   2.6086  117.708   5.6546  122.612   8.0611  112.957   7.9339  110.654   3.6425  106.204   3.7352 4.449615 5.217248 
1 1 1    8    4   20 o  188.021   3.1092  354.225   11.692  357.200   16.612  351.305   16.458  188.803   4.3992  187.239   4.3950 1.563965 6.218469 
1 1 1    8    4   21 o  161.393   3.6114  261.861   11.098  263.262   13.754  259.248   18.787  162.087   4.2428  160.699   5.8453 1.387985 7.222778 
1 1 1    8    4   22 o  103.996   3.0708  112.472   6.0405  123.133   7.6341   94.620   9.8787  110.881   3.4425   97.112   5.0862 13.76926 6.141685 
1 1 1    8    4   23 o  199.516   3.7020  392.050   13.951  422.219   24.492  377.558   16.975  204.977   5.9742  194.054   4.3737 10.92392 7.404066 
1 1 1    8    4   24 o  169.591   3.6326  287.467   11.548  291.995   20.306  285.302   14.039  170.470   5.9558  168.711   4.1608 1.758423 7.265259 
1 1 1    8    4   25 o  191.311   2.8228  362.784   10.584  386.439   16.962  347.704   13.543  196.325   4.3199  186.297   3.6349 10.02864 5.645682 
1 1 1    8    4   26 o   61.136   3.1184   36.213   3.0885   39.688   6.9393   35.354   3.4490   62.851   5.5204   59.421   2.9022 3.430462 6.236833 
1 1 1    8    4   27 o   37.606   3.7623   11.251   2.0254   18.897   5.8205   10.197   2.1605   43.309   6.7196   31.903   3.3860 11.40638 7.524529 
1 1 1    8    4   28 o  308.365   3.9685  956.778   23.924  953.637   38.043  958.832   30.771  307.763   6.1805  308.967   4.9796 -1.204437 7.936960 
1 1 1    8    4   29 o  152.939   2.6761  233.219   7.9701  240.414   12.919  228.798   10.127  154.785   4.1730  151.092   3.3513 3.693115 5.352157 
1 1 1    8    4   30 o   52.653   2.8623   27.565   2.9243   28.952   4.8046   26.749   3.6855   53.671   4.4760   51.636   3.5687 2.035259 5.724547 
1 1 1    8    4   31 o   67.800   2.7092   46.586   3.6156   43.468   5.5236   48.924   4.7826   65.769   4.1993   69.832   3.4244 -4.063011 5.418490 
1 1 1    8    4   32 o  199.658   3.0588  403.726   11.879  390.169   18.997  412.429   15.221  196.730   4.8282  202.586   3.7567 -5.856293 6.117556 
1 1 1    8    4   33 o   30.276   3.5896   9.3522   1.8557   9.5919   3.6383   9.2679   2.1575   30.187   6.2385   30.364   3.5527 -0.1771908 7.179196 
1 1 1    8    4   34 o   50.761   2.6315   25.699   2.5279   26.733   4.3848   25.185   3.0938   51.461   4.2603   50.060   3.0900 1.401127 5.262926 
1 1 1    8    4   35 o  130.313   2.8605  171.346   7.4513  179.422   10.683  163.696   10.398  133.313   4.0069  127.313   4.0835 5.999641 5.721084 
1 1 1    8    4   36 o  112.049   3.3705  126.474   7.1295  130.982   12.405  124.251   8.7120  113.241   5.4774  110.858   3.9293 2.382301 6.741030 
1 1 1    8    4   37 o   54.083   2.7662   29.456   2.9643   30.560   4.5456   28.639   3.9101   54.924   4.1381   53.242   3.6720 1.681213 5.532438 
1 1 1    8    4   38 o   13.369   5.5973   0.3904   2.5136   0.3904   2.5136  ?   ?    13.369   5.5973  ?   ?       ?      ? 
1 1 1    8    4   39 o   67.541   3.3697   45.120   3.6590   49.142   8.2615   44.139   4.0811   68.941   5.9917   66.140   3.0852 2.801453 6.739334 
1 1 1    8    4   40 o   84.241   3.5944   74.964   4.7703   69.952   10.611   76.234   5.3404   81.648   6.4979   86.834   3.0751 -5.185921 7.188791 
1 1 1    8    4   41 o   66.688   3.2933   45.326   3.6979   46.521   7.7137   44.969   4.2136   66.754   5.7777   66.621   3.1623 0.1322708 6.586515 
1 1 1    8    4   42 o   40.076   2.9364   16.363   2.2235   16.759   3.8483   16.164   2.7242   40.281   4.7768   39.871   3.4163 0.4096794 5.872704 
1 1 1    8    4   43 o   19.069   4.0764   4.0447   1.5952   2.6182   3.3221   4.4721   1.8186   17.731   6.7516   20.407   4.5701 -2.676239 8.152865 
1 1 1    8    4   44 o   34.602   3.4864   13.363   2.0937   11.058   3.7263   14.426   2.5310   31.651   6.1044   37.554   3.3698 -5.903038 6.972752 
1 1 1    8    4   45 o   17.073   4.4289   2.7666   1.8171   2.0308   3.7584   2.9911   2.0758   17.318   6.9995   16.828   5.4285 0.4892578 8.857838 
1 1 1    8    4   46 o   36.857   3.9035   13.547   2.6137   17.461   5.0785   12.137   3.0485   39.747   6.3885   33.967   4.4874 5.779385 7.807040 
1 1 1    8    4   47 o   36.823   3.7949   14.022   2.6072   16.385   4.7412   12.998   3.1215   38.532   6.1523   35.115   4.4446 3.416592 7.589819 
1 1 1    8    4   48 f   14.514   4.2147   1.2439   1.9624   1.0891   2.7418   1.4066   2.8100   14.246   5.8973   14.783   6.0230 -0.5371780 8.429355 
1 1 1    8    4   49 o   37.712   3.9719   15.815   2.8357   11.467   3.8447   21.002   4.1993   31.319   6.3594   44.104   4.7606 -12.78504 7.943848 
1 1 1    8    4   50 o   12.858   3.5631   1.2289   1.3880  -0.1440   2.2958   2.0199   1.7426   11.629   5.1146   14.086   4.9621 -2.457311 7.126148 
1 1 1    8    4   51 o   22.212   5.5251   4.4104   1.8679   10.306   6.9767   3.9552   1.9387   25.930   9.8103   18.493   5.0856 7.437370 11.05011 
1 1 1    8    4   52 o   25.074   4.6599   0.0000   0.0000  ?   ?    7.1563   2.2495  ?   ?    25.074   4.6599      ?      ? 
1 1 1    8    4   53 o   16.491   3.6783   3.1847   1.4311   1.8796   2.1532   4.2174   1.9154   14.026   5.4098   18.955   4.9854 -4.929114 7.356643 
1 1 1    8    5    0 f  159.385   2.4075  254.417   10.842  254.417   10.842  254.417   10.842  159.385   3.4047  159.385   3.4047 -0.000000 0.000000 
1 1 1    8    5    1 o  445.094   5.1957  1979.12   45.364  1961.23   58.563  2005.94   71.731  442.638   6.6152  447.551   8.0137 -4.912964 10.39141 
1 1 1    8    5    2 o  258.994   4.2842  662.938   19.331  654.436   22.318  688.466   38.674  255.764   4.3631  262.224   7.3743 -6.459625 8.568338 
1 1 1    8    5    3 o  361.666   5.5635  1308.90   34.850  1307.91   40.237  1311.87   69.724  361.521   5.5649  361.810   9.6354 -0.2889099 11.12693 
1 1 1    8    5    4 o  572.026   6.5538  3296.98   73.238  3367.62   94.537  3190.95  115.823  579.862   8.1517  564.190   10.265 15.67139 13.10767 
1 1 1    8    5    5 o   82.580   2.2886   67.775   3.6964   66.192   4.7283   70.261   5.9275   81.350   2.9061   83.809   3.5363 -2.459023 4.577224 
1 1 1    8    5    6 o  388.128   5.1084  1508.42   39.653  1521.02   56.060  1495.80   56.095  389.753   7.1918  386.503   7.2568 3.249847 10.21679 
1 1 1    8    5    7 o  358.147   4.3112  1273.30   30.352  1229.05   39.142  1340.03   48.070  350.436   5.5848  365.858   6.5694 -15.42227 8.622470 
1 1 1    8    5    8 f   45.002   2.5784   21.049   2.1640   22.722   2.6836   17.939   3.6589   47.662   2.8152   42.343   4.3206 5.319202 5.156836 
1 1 1    8    5    9 o  364.477   4.6143  1341.81   32.785  1385.81   42.293  1275.56   51.895  372.085   5.6833  356.869   7.2709 15.21674 9.228526 
1 1 1    8    5   10 o  516.321   5.9744  2679.45   60.341  2709.10   77.860  2634.87   95.480  520.032   7.4861  512.610   9.3131 7.421265 11.94887 
1 1 1    8    5   11 o  235.885   3.3148  556.854   15.302  557.015   19.704  556.611   24.288  235.945   4.1755  235.824   5.1495 0.1203766 6.629671 
1 1 1    8    5   12 o  423.597   5.4765  1798.13   46.396  1796.63   65.519  1799.63   65.710  423.421   7.7368  423.772   7.7530 -0.3513794 10.95296 
1 1 1    8    5   13 o  121.357   2.5177  146.514   5.9744  143.468   7.6432  151.298   9.5790  119.752   3.1913  122.963   3.8951 -3.211159 5.035480 
1 1 1    8    5   14 o  105.354   2.4475  111.422   5.0207  112.639   6.4247  109.513   8.0469  106.104   3.0276  104.605   3.8463 1.498909 4.894922 
1 1 1    8    5   15 o  276.570   3.6730  772.956   19.793  798.172   25.513  734.834   31.370  282.342   4.5181  270.799   5.7922 11.54327 7.345913 
1 1 1    8    5   16 o   77.918   2.6325   60.768   4.1019   60.793   5.7567   60.742   5.8464   77.935   3.6932   77.902   3.7524 0.3337097E-01 5.265048 
1 1 1    8    5   17 o  214.352   3.4352  460.405   14.725  466.883   20.789  453.882   20.862  215.869   4.8151  212.835   4.9009 3.034180 6.870493 
1 1 1    8    5   18 f  325.400   4.4857  1063.14   29.192  1069.83   41.248  1056.42   41.320  326.431   6.3181  324.368   6.3694 2.063568 8.971450 
1 1 1    8    5   19 o  159.685   3.6085  250.667   10.910  240.726   13.300  271.122   19.078  155.003   4.2902  164.367   5.8033 -9.363358 7.216985 
1 1 1    8    5   20 o   62.119   3.6163   41.121   4.0117   44.768   4.8347   33.059   7.1883   66.862   3.6154   57.376   6.2642 9.486221 7.232656 
1 1 1    8    5   21 o   43.663   4.0453   19.101   3.5325   19.101   3.5325  ?   ?    43.663   4.0453  ?   ?       ?      ? 
1 1 1    8    5   22 o  207.276   4.0899  425.711   16.045  414.030   19.604  449.414   27.925  203.165   4.8247  211.386   6.6053 -8.220749 8.179722 
1 1 1    8    5   23 o  203.238   4.7932  415.707   19.481  409.636   27.601  421.733   27.499  201.747   6.8405  204.728   6.7161 -2.980896 9.586389 
1 1 1    8    5   24 o  166.854   4.3979  279.872   14.675  277.280   20.781  282.450   20.728  166.078   6.2564  167.630   6.1826 -1.551407 8.795816 
1 1 1    8    5   25 o  277.292   4.9696  779.224   25.870  788.868   31.662  759.854   44.871  280.232   5.6493  274.352   8.1777 5.880157 9.939234 
1 1 1    8    5   26 o  199.752   4.7551  401.924   18.977  425.998   26.990  378.385   26.688  205.703   6.5603  193.801   6.8853 11.90202 9.510284 
1 1 1    8    5   27 o  199.171   4.1773  404.865   15.550  416.141   19.033  382.222   26.970  203.622   4.6735  194.721   6.9252 8.900284 8.354642 
1 1 1    8    5   28 o  110.731   3.4061  120.668   7.1774  115.483   8.7922  131.025   12.427  107.301   4.0970  114.162   5.4426 -6.860641 6.812263 
1 1 1    8    5   29 o   99.837   2.2456   95.284   4.3407  118.524   7.3511   82.843   5.3785  108.739   3.3802   90.935   2.9573 17.80375 4.491228 
1 1 1    8    5   30 o   45.664   2.7080   20.516   2.2663   21.965   4.2046   19.923   2.6906   46.744   4.4975   44.583   3.0175 2.161228 5.415948 
1 1 1    8    5   31 o   73.200   2.6542   53.543   3.8415   55.446   5.9402   52.176   5.0364   74.292   3.9978   72.108   3.4923 2.184776 5.308347 
1 1 1    8    5   32 o  100.609   2.4311  100.058   4.7362  107.926   7.8657   95.583   5.9321  103.616   3.7956   97.603   3.0389 6.013786 4.862240 
1 1 1    8    5   33 o  162.161   2.7361  262.832   8.6500  272.681   13.994  256.742   11.004  164.495   4.2537  159.827   3.4424 4.668213 5.472138 
1 1 1    8    5   34 o  107.300   2.4530  113.503   5.0945  125.119   8.5040  107.001   6.3626  111.422   3.8161  103.179   3.0833 8.243584 4.906064 
1 1 1    8    5   35 o   87.997   2.4119   77.044   4.0918   81.470   6.8397   74.576   5.1064   89.866   3.8055   86.128   2.9644 3.738304 4.823863 
1 1 1    8    5   36 o  101.127   2.6773  103.022   5.3988  107.080   8.0075   99.641   7.3101  102.918   3.8902   99.336   3.6795 3.582451 5.354677 
1 1 1    8    5   37 o   52.267   4.4160   27.737   4.6162   27.737   4.6162  ?   ?    52.267   4.4160  ?   ?       ?      ? 
1 1 1    8    5   38 o   57.864   2.6463   33.792   2.8662   34.169   5.0432   33.613   3.4834   57.979   4.3492   57.749   3.0160 0.2302399 5.292605 
1 1 1    8    5   39 o   95.155   2.4756   90.704   4.5399   94.991   7.5764   88.302   5.6706   96.753   3.9153   93.557   3.0306 3.195862 4.951189 
1 1 1    8    5   40 o   68.314   3.3497   44.048   3.5517   54.387   8.6337   41.942   3.8967   72.218   5.9776   64.411   3.0249 7.807152 6.699332 
1 1 1    8    5   41 o   49.175   3.0948   0.0000   0.0000  ?   ?    24.496   3.0437  ?   ?    49.175   3.0948      ?      ? 
1 1 1    8    5   42 o   16.546   3.8163   2.6912   1.2984   2.7024   2.7306   2.6879   1.4759   17.166   6.1948   15.927   4.4587 1.239702 7.632548 
1 1 1    8    5   43 o   14.589   3.9532   1.7948   1.3115  -0.3876   3.7347   2.1018   1.4007   14.915   6.5418   14.263   4.4403 0.6520910 7.906456 
1 1 1    8    5   44 f   10.537   3.3737  -0.5479   1.1385  -0.1985   2.7876  -0.6179   1.2473   13.028   5.6835   8.0462   3.6365 4.982180 6.747319 
1 1 1    8    5   45 o   78.964   3.0564   61.869   4.1040   71.233   8.6579   59.156   4.6609   81.826   5.2904   76.102   3.0623 5.723297 6.112800 
1 1 1    8    5   46 o   39.854   3.0667   16.604   2.2768   16.850   4.0282   16.489   2.7599   39.724   5.0702   39.984   3.4513 -0.2597160 6.133379 
1 1 1    8    5   47 o   23.414   4.0281   5.9702   1.6833   6.5566   3.3731   5.7758   1.9424   23.728   6.7721   23.100   4.3635 0.6277733 8.056188 
1 1 1    8    5   48 o   43.193   3.4972   19.433   2.8444   22.281   5.0626   18.120   3.4383   44.956   5.6306   41.430   4.1495 3.525539 6.994445 
1 1 1    8    5   49 o   51.600   3.8180   30.248   3.7799   35.330   5.0416   23.725   5.7122   57.530   4.3817   45.670   6.2538 11.86005 7.636095 
1 1 1    8    5   50 o   22.494   4.1123   6.0473   1.7903   5.4187   3.2231   6.3278   2.1529   21.179   6.7575   23.809   4.6881 -2.630663 8.224522 
1 1 1    8    5   51 o   37.139   2.9943   12.322   1.9834   21.595   4.1198   9.5244   2.2629   44.366   4.6429   29.913   3.7824 14.45342 5.988640 
1 1 1    8    5   52 o   33.457   3.3471   11.294   2.1229   17.214   3.8043   8.6176   2.5582   39.088   4.8663   27.826   4.5969 11.26238 6.694220 
1 1 1    8    5   53 o   40.403   2.9048   16.041   2.1611   22.812   4.1557   13.532   2.5301   45.227   4.5943   35.578   3.5558 9.649338 5.809535 
1 1 1    8    6    0 o  363.980   3.9634  1326.24   40.782  1326.24   40.782  1326.24   40.782  363.980   5.6052  363.980   5.6052 -0.000000 0.000000 
1 1 1    8    6    1 o  674.145   7.5980  4571.64  100.197  4629.35  129.348  4485.07  158.433  679.676   9.5154  668.614   11.848 11.06238 15.19593 
1 1 1    8    6    2 o  119.565   2.4341  142.024   5.7114  138.158   7.3494  147.919   9.0751  117.527   3.1267  121.602   3.7315 -4.075096 4.868255 
1 1 1    8    6    3 o  521.590   5.8002  2688.74   59.589  2530.59   76.897  2926.46   94.279  502.701   7.6484  540.479   8.7218 -37.77856 11.60033 
1 1 1    8    6    4 o  237.091   3.2282  561.756   14.999  559.184   19.344  565.634   23.752  236.423   4.0910  237.759   4.9949 -1.335999 6.456402 
1 1 1    8    6    5 o  544.845   6.7954  2975.47   74.047  2950.48  104.705  3000.47  104.732  542.552   9.6493  547.139   9.5708 -4.587280 13.59080 
1 1 1    8    6    6 o  550.522   8.2707  3000.37   86.389  2915.18  105.800  3170.80  149.645  539.246   9.8100  561.797   13.318 -22.55109 16.54135 
1 1 1    8    6    7 f  107.785   3.2101  122.281   5.8227  128.006   6.7203  105.044   11.662  113.126   2.9703  102.445   5.6917 10.68086 6.420125 
1 1 1    8    6    8 o  376.003   5.7629  1413.08   37.544  1409.60   43.339  1423.52   75.159  375.262   5.7745  376.743   9.9748 -1.480347 11.52570 
1 1 1    8    6    9 o  228.340   4.0982  521.561   16.184  521.189   18.672  522.684   32.451  228.236   4.0905  228.443   7.1027 -0.2072754 8.196366 
1 1 1    8    6   10 o  353.626   5.7883  1283.48   34.982  1312.99   40.383  1194.75   70.022  362.171   5.5751  345.082   10.146 17.08969 11.57655 
1 1 1    8    6   11 o   52.561   3.0346   26.715   2.7336   25.890   3.1179   29.456   5.6841   50.874   3.0643   54.249   5.2389 -3.374565 6.069293 
1 1 1    8    6   12 o   70.689   2.9513   48.642   3.8927   46.391   4.6719   53.753   7.0402   68.095   3.4304   73.283   4.8034 -5.187958 5.902584 
1 1 1    8    6   13 o  422.963   6.5155  1782.49   52.098  1754.06   63.742  1839.70   90.421  418.206   7.6209  427.719   10.570 -9.513092 13.03090 
1 1 1    8    6   14 o   46.392   3.3966   21.332   2.9841   20.884   3.6530   22.230   5.1737   45.677   3.9987   47.106   5.4916 -1.428902 6.793152 
1 1 1    8    6   15 o  212.845   4.2177  459.216   16.832  469.397   20.624  438.909   29.128  216.503   4.7629  209.187   6.9622 7.316315 8.435488 
1 1 1    8    6   16 o  218.468   4.1282  468.277   17.126  447.541   20.922  510.379   29.813  211.368   4.9493  225.567   6.6085 -14.19859 8.256355 
1 1 1    8    6   17 o  223.230   3.5124  499.425   15.677  483.533   22.078  515.586   22.264  219.642   5.0259  226.817   4.9079 -7.175232 7.024713 
1 1 1    8    6   18 o  202.496   3.3256  410.970   13.468  409.541   18.966  412.423   19.128  202.142   4.6913  202.849   4.7148 -0.7075500 6.651132 
1 1 1    8    6   19 o   71.566   3.6222   54.502   4.5964   58.914   5.5021   44.311   8.3622   76.703   3.5866   66.428   6.2942 10.27584 7.244383 
1 1 1    8    6   20 o  409.928   6.6799  1702.15   51.466  1712.56   62.965  1681.19   89.332  412.514   7.6319  407.342   10.965 5.172150 13.35972 
1 1 1    8    6   21 f   82.038   3.4195   65.823   5.1486   63.430   6.1088   71.691   9.5661   79.571   3.8386   84.505   5.6601 -4.933372 6.838936 
1 1 1    8    6   22 o  362.363   4.8694  1321.51   35.289  1312.25   49.892  1330.78   49.920  361.086   6.9086  363.641   6.8639 -2.555054 9.738709 
1 1 1    8    6   23 o  187.693   3.9345  349.403   13.962  367.107   24.329  340.710   17.048  191.072   6.3665  184.314   4.6247 6.757904 7.868959 
1 1 1    8    6   24 o  101.912   3.5058  103.374   6.7139  106.632   11.793  101.812   8.1666  103.034   5.7227  100.789   4.0513 2.244377 7.011618 
1 1 1    8    6   25 o   92.727   4.0714   86.470   7.5408   84.826   10.883   87.988   10.458   91.865   5.9235   93.588   5.5873 -1.722694 8.142813 
1 1 1    8    6   26 o  101.034   4.1501  102.784   8.3593  112.943   11.881   92.825   11.763  106.009   5.6038   96.058   6.1231 9.950592 8.300246 
1 1 1    8    6   27 o  156.374   3.7323  248.512   10.948  254.088   13.423  237.433   18.920  159.158   4.2168  153.589   6.1594 5.569839 7.464586 
1 1 1    8    6   28 o  158.973   3.7607  253.653   11.302  252.879   13.872  255.181   19.493  158.745   4.3694  159.200   6.1220 -0.4546356 7.521372 
1 1 1    8    6   29 o   80.538   3.3600   62.625   5.1574   57.324   6.2831   73.574   9.0293   75.567   4.1574   85.509   5.2797 -9.942200 6.720068 
1 1 1    8    6   30 o  195.646   3.9769  380.517   14.761  369.260   18.075  403.057   25.577  191.602   4.7168  199.689   6.4043 -8.087555 7.953777 
1 1 1    8    6   31 o  125.051   4.0943  157.158   10.240  157.158   10.240  ?   ?   125.051   4.0943  ?   ?       ?      ? 
1 1 1    8    6   32 o   73.699   3.5605   55.990   4.9504   58.592   6.1478   51.193   8.3486   76.311   4.0281   71.086   5.8722 5.225006 7.120982 
1 1 1    8    6   33 o   69.615   3.4107   48.793   4.5127   48.407   5.5652   49.535   7.7113   69.325   4.0139   69.906   5.5155 -0.5805817 6.821438 
1 1 1    8    6   34 o   26.826   4.8486   7.7958   2.5240   8.2575   3.0825   6.8565   4.3969   27.996   5.7031   25.656   7.8429 2.339945 9.697236 
1 1 1    8    6   35 o   96.703   3.5496   98.363   6.3908  105.410   7.9040   85.057   10.861  102.190   3.8673   91.215   5.9534 10.97498 7.099202 
1 1 1    8    6   36 o   39.747   2.5296   13.439   1.8434   25.104   3.4695   8.8519   2.1759   49.885   3.4775   29.608   3.6745 20.27792 5.059159 
1 1 1    8    6   37 o   71.308   3.4936   52.510   4.7464   54.144   5.9343   49.608   7.9075   73.094   4.0594   69.522   5.6870 3.571289 6.987204 
1 1 1    8    6   38 o   57.351   2.3025   30.560   2.4611   40.674   4.5968   26.496   2.9139   63.410   3.6247   51.292   2.8405 12.11811 4.605066 
1 1 1    8    6   39 o   14.873   3.6936   1.9271   1.1167   1.9115   2.7458   1.9302   1.2224   16.034   6.1286   13.711   4.1243 2.323373 7.387103 
1 1 1    8    6   40 o   70.597   2.7997   0.0000   0.0000  ?   ?    50.316   3.9531  ?   ?    70.597   2.7997      ?      ? 
1 1 1    8    6   41 o   40.203   3.0078   0.0000   0.0000  ?   ?    16.367   2.4184  ?   ?    40.203   3.0078      ?      ? 
1 1 1    8    6   42 o   47.202   3.2832   20.979   2.8754   28.767   5.4338   17.950   3.3888   52.562   5.1689   41.841   4.0496 10.72119 6.566354 
1 1 1    8    6   43 o   35.514   3.0811   13.320   1.9706   12.303   3.6095   13.752   2.3521   34.267   5.2667   36.761   3.1992 -2.494202 6.162210 
1 1 1    8    6   44 o   55.996   2.4297   30.458   2.5771   37.428   4.6008   27.272   3.1110   60.260   3.8175   51.732   3.0069 8.528530 4.859468 
1 1 1    8    6   45 o   52.810   2.5053   25.966   2.4739   36.885   4.6120   21.555   2.9312   59.724   3.8611   45.896   3.1934 13.82853 5.010546 
1 1 1    8    6   46 o   47.022   2.5362   20.440   2.2245   30.236   4.1769   16.561   2.6283   53.919   3.8733   40.125   3.2750 13.79319 5.072313 
1 1 1    8    6   47 o   24.006   4.2556   4.9372   1.5629   9.6785   4.1598   4.1579   1.6864   28.513   7.2707   19.499   4.4248 9.014002 8.511297 
1 1 1    8    6   48 o   21.972   4.6995   4.7891   1.7689   7.2404   4.5340   4.3490   1.9211   24.222   8.0276   19.723   4.8886 4.498880 9.398963 
1 1 1    8    6   49 o   19.641   4.1176   4.2263   1.4357   4.2972   3.6242   4.2130   1.5637   19.661   7.1327   19.622   4.1160 0.3874397E-01 8.235130 
1 1 1    8    6   50 o   22.414   5.7437   3.3460   1.4668   12.686   8.0803   3.0278   1.4916   28.373   10.598   16.456   4.4324 11.91759 11.48749 
1 1 1    8    6   51 o   9.2982   3.0882  -0.7320   1.0015  -1.2448   2.7180  -0.6514   1.0773   11.378   5.2203   7.2179   3.3010 4.160544 6.176448 
1 1 1    8    6   52 o   46.629   3.6578   10.200   1.9028   53.288   8.4224   7.8822   1.9533   66.115   6.3695   27.143   3.5981 38.97227 7.315534 
1 1 1    8    6   53 o   30.910   4.4794   13.234   2.9051   19.887   3.9034   4.9724   4.3496   42.138   4.6318   19.682   7.6686 22.45617 8.958793 
1 1 1    8    7    0 o  577.540   5.8386  3340.33   95.331  3340.33   95.331  3340.33   95.331  577.540   8.2570  577.540   8.2570 -0.000000 0.000000 
1 1 1    8    7    1 o  364.645   4.4724  1345.45   31.764  1400.04   41.011  1263.60   50.218  374.034   5.4822  355.256   7.0678 18.77820 8.944770 
1 1 1    8    7    2 o  160.414   2.6716  255.136   8.4238  245.708   10.857  269.399   13.353  156.728   3.4636  164.100   4.0686 -7.372574 5.343224 
1 1 1    8    7    3 o  529.649   6.0548  2800.21   62.941  2758.49   81.236  2862.86   99.559  524.820   7.7394  534.477   9.3137 -9.657532 12.10960 
1 1 1    8    7    4 o  555.670   6.3460  3096.58   69.061  3106.49   89.136  3081.71  109.234  556.900   8.0029  554.440   9.8508 2.460144 12.69194 
1 1 1    8    7    5 o  939.825   11.394  8895.81  214.102  9147.49  302.777  8644.10  302.794  953.216   15.882  926.434   16.342 26.78149 22.78800 
1 1 1    8    7    6 o  228.788   3.2508  526.971   14.515  539.135   18.712  508.590   23.002  232.140   4.0302  225.437   5.1017 6.702850 6.501516 
1 1 1    8    7    7 o  359.972   4.4686  1305.29   31.403  1335.59   40.502  1259.62   49.722  365.290   5.5438  354.653   7.0100 10.63699 8.937229 
1 1 1    8    7    8 o  146.662   2.8982  215.236   8.5001  218.651   12.001  211.798   12.041  147.831   4.0589  145.494   4.1381 2.336533 5.796451 
1 1 1    8    7    9 o  237.896   3.4289  571.946   15.884  592.521   20.469  540.808   25.182  243.349   4.2057  232.444   5.4168 10.90501 6.857796 
1 1 1    8    7   10 o  445.064   5.7359  1985.23   51.054  2007.24   72.166  1963.17   72.238  447.540   8.0625  442.588   8.1609 4.951599 11.47185 
1 1 1    8    7   11 o  305.012   4.0126  932.508   23.943  936.674   30.846  926.191   37.976  305.908   5.0417  304.116   6.2437 1.792572 8.025108 
1 1 1    8    7   12 o  434.705   6.4031  1889.18   48.256  1881.57   55.704  1912.06   96.599  433.361   6.4270  436.049   11.077 -2.687561 12.80620 
1 1 1    8    7   13 o  362.890   4.7942  1320.32   34.793  1298.72   49.035  1342.21   49.375  359.897   6.8124  365.884   6.7474 -5.986237 9.588341 
1 1 1    8    7   14 o  127.802   2.4341  162.118   6.0797  157.422   7.7569  169.598   9.7895  125.431   3.0921  130.173   3.7602 -4.741882 4.868260 
1 1 1    8    7   15 o  236.893   3.5978  562.133   17.045  562.777   24.027  561.480   24.186  237.032   5.0682  236.755   5.1078 0.2764740 7.195611 
1 1 1    8    7   16 o  262.011   3.8116  688.294   19.958  654.918   28.136  722.097   28.316  255.603   5.5038  268.419   5.2746 -12.81596 7.623178 
1 1 1    8    7   17 o  281.597   4.0339  795.496   22.719  790.575   32.060  800.460   32.198  280.722   5.7102  282.473   5.6994 -1.751373 8.067818 
1 1 1    8    7   18 o  246.089   3.6952  607.330   18.185  593.983   25.643  620.831   25.791  243.364   5.2685  248.815   5.1829 -5.450928 7.390482 
1 1 1    8    7   19 o  194.166   3.9719  374.253   14.518  366.621   17.667  390.120   25.475  191.256   4.6187  197.077   6.4632 -5.820084 7.943882 
1 1 1    8    7   20 o  117.667   3.5692  141.870   7.7395  146.998   9.3806  130.939   13.697  121.139   3.8718  114.195   5.9972 6.944473 7.138435 
1 1 1    8    7   21 o  165.798   3.8328  277.631   11.870  280.785   14.453  271.095   20.804  167.367   4.3178  164.229   6.3340 3.138184 7.665643 
1 1 1    8    7   22 o  166.210   4.3668  277.704   14.516  277.487   20.600  277.918   20.457  166.142   6.1996  166.277   6.1516 -0.1358337 8.733639 
1 1 1    8    7   23 o   61.310   4.4140   37.990   5.3758   35.682   7.9293   39.953   7.3130   59.556   6.6571   63.065   5.7980 -3.508659 8.827977 
1 1 1    8    7   24 o  158.888   6.2389  253.808   19.826  253.808   19.826  ?   ?   158.888   6.2389  ?   ?       ?      ? 
1 1 1    8    7   25 o  115.928   5.8574  135.093   13.581  135.093   13.581  ?   ?   115.928   5.8574  ?   ?       ?      ? 
1 1 1    8    7   26 o  228.769   4.3441  523.284   18.804  516.549   23.046  536.698   32.524  226.801   5.0806  230.736   7.0478 -3.935272 8.688140 
1 1 1    8    7   27 o   92.536   3.9013   85.858   7.2202   85.858   7.2202  ?   ?    92.536   3.9013  ?   ?       ?      ? 
1 1 1    8    7   28 o  156.306   3.8095  250.316   11.108  259.300   13.603  232.339   19.244  160.757   4.2310  151.854   6.3363 8.903168 7.619042 
1 1 1    8    7   29 o  160.199   3.8101  261.235   11.472  266.925   14.091  250.050   19.755  163.012   4.3219  157.386   6.2761 5.626450 7.620276 
1 1 1    8    7   30 o  181.325   3.9341  328.770   13.506  323.117   16.548  340.046   23.373  179.243   4.6162  183.407   6.3719 -4.163910 7.868296 
1 1 1    8    7   31 f  124.895   3.5340  154.816   8.3348  150.123   10.154  164.507   14.592  122.190   4.1551  127.600   5.7177 -5.409698 7.068048 
1 1 1    8    7   32 o  100.053   3.9919  100.733   7.9881  100.733   7.9881  ?   ?   100.053   3.9919  ?   ?       ?      ? 
1 1 1    8    7   33 f   50.837   3.7003   24.948   3.6530   21.313   4.5479   31.556   6.1326   45.898   4.9543   55.775   5.4976 -9.876369 7.400613 
1 1 1    8    7   34 o   47.903   3.8165   22.995   3.5403   22.047   4.4395   24.651   5.8676   46.654   4.7579   49.153   5.9688 -2.498394 7.633055 
1 1 1    8    7   35 o   39.328   4.6725   15.690   3.6751   15.690   3.6751  ?   ?    39.328   4.6725  ?   ?       ?      ? 
1 1 1    8    7   36 o   63.616   4.1654   40.980   5.2998   40.980   5.2998  ?   ?    63.616   4.1654  ?   ?       ?      ? 
1 1 1    8    7   37 o   24.351   6.2272   6.3539   3.0449   6.3539   3.0449  ?   ?    24.351   6.2272  ?   ?       ?      ? 
1 1 1    8    7   38 o   41.638   4.8965   17.965   3.8723   12.291   5.1232   25.525   5.9141   33.537   7.7818   49.738   5.9453 -16.20021 9.793056 
1 1 1    8    7   39 o   97.006   3.9282   97.056   7.6189   95.382   10.620   98.831   10.937   96.162   5.5218   97.849   5.5886 -1.686852 7.856367 
1 1 1    8    7   40 o   41.444   7.4039   0.0000   0.0000  ?   ?    18.787   5.9158  ?   ?    41.444   7.4039      ?      ? 
1 1 1    8    7   41 o   39.275   5.6110   16.838   4.1306   19.054   6.8815   15.590   5.1644   40.899   8.6760   37.651   7.1176 3.248573 11.22204 
1 1 1    8    7   42 o   67.148   4.1831   47.785   5.5980   45.331   8.1094   50.020   7.7373   65.313   6.2082   68.983   5.6081 -3.669983 8.366135 
1 1 1    8    7   43 o   51.312   4.0839   28.001   4.0188   28.304   5.0467   27.476   6.6443   52.121   4.8413   50.502   6.5783 1.619492 8.167719 
1 1 1    8    7   44 o   42.013   4.4281   18.865   3.5849   15.129   4.7116   24.003   5.5246   36.746   6.6556   47.279   5.8425 -10.53291 8.856204 
1 1 1    8    7   45 o   19.851   5.2221   3.8556   2.7821   3.4373   4.0778   4.2199   3.8054   19.430   7.4564   20.271   7.3133 -0.8408966 10.44420 
1 1 1    8    7   46 f   16.183   4.6262   1.7540   2.2962   2.1970   3.5251   1.4275   3.0264   17.050   6.8252   15.315   6.2470 1.735332 9.252420 
1 1 1    8    7   47 o   47.387   6.0598   24.873   5.7431   24.873   5.7431  ?   ?    47.387   6.0598  ?   ?       ?      ? 
1 1 1    8    7   48 o   47.657   5.5146   25.031   5.2561   25.031   5.2561  ?   ?    47.657   5.5146  ?   ?       ?      ? 
1 1 1    8    7   49 o   26.866   4.9883   8.8872   2.7768   6.7143   4.0053   10.898   3.8530   23.368   7.5408   30.363   6.5322 -6.994711 9.976592 
1 1 1    8    7   50 o   20.827   6.0961   1.4516   2.2876   14.121   8.6660   0.5027   2.3717   29.118   10.956   12.535   5.3499 16.58345 12.19213 
1 1 1    8    7   51 o   15.276   4.3817   0.9823   2.0345   4.1610   3.5989  -0.5106   2.4664   19.031   7.0799   11.521   5.1646 7.509320 8.763419 
1 1 1    8    7   52 o   25.883   5.0310   8.7796   2.6742   9.6947   4.0137   8.0491   3.5860   26.975   7.2731   24.791   6.9530 2.184771 10.06199 
1 1 1    8    7   53 o   24.845   6.2182   6.9683   3.0160   16.090   7.6401   5.2843   3.2826   29.573   10.393   20.117   6.8305 9.456053 12.43648 
1 1 1    8    8    0 o  413.989   5.4135  1716.93   63.341  1716.93   63.341  1716.93   63.341  413.989   7.6559  413.989   7.6559 -0.000000 0.000000 
1 1 1    8    8    1 o  353.981   4.7590  1254.53   33.691  1265.27   47.647  1243.80   47.646  355.498   6.7014  352.464   6.7590 3.033478 9.518008 
1 1 1    8    8    2 o  467.149   5.9400  2187.43   55.455  2088.27   78.405  2286.69   78.445  456.531   8.5871  477.767   8.2096 -21.23639 11.88000 
1 1 1    8    8    3 o  462.117   5.9226  2140.40   54.705  2053.55   77.342  2227.35   77.388  452.715   8.5421  471.519   8.2062 -18.80426 11.84520 
1 1 1    8    8    4 o  180.430   3.1317  325.745   11.298  316.529   15.935  335.062   16.022  177.863   4.4797  182.998   4.3776 -5.135193 6.263468 
1 1 1    8    8    5 o  278.317   3.9886  776.429   22.147  711.838   31.262  841.502   31.379  266.670   5.8616  289.963   5.4109 -23.29330 7.977232 
1 1 1    8    8    6 o  319.229   3.9721  1014.76   24.890  993.339   32.087  1047.11   39.439  315.049   5.0923  323.409   6.0975 -8.360046 7.944240 
1 1 1    8    8    7 o  363.310   4.4283  1320.83   31.517  1317.95   40.643  1325.18   49.916  362.858   5.6004  363.761   6.8611 -0.9034424 8.856610 
1 1 1    8    8    8 o  263.924   3.5634  700.126   18.373  711.555   23.682  682.846   29.119  266.666   4.4404  261.183   5.5744 5.482544 7.126769 
1 1 1    8    8    9 o  310.271   3.7952  957.107   23.119  930.914   29.777  996.858   36.683  304.988   4.8816  315.554   5.8124 -10.56552 7.590410 
1 1 1    8    8   10 o  273.854   3.6682  750.417   19.662  749.347   25.318  752.043   31.211  273.636   4.6262  274.073   5.6939 -0.4371033 7.336361 
1 1 1    8    8   11 o  419.786   4.8813  1768.36   40.100  1778.08   51.709  1753.71   63.514  421.326   6.1365  418.246   7.5929 3.079498 9.762642 
1 1 1    8    8   12 o  329.042   4.2956  1086.89   27.643  1094.61   35.619  1075.20   43.833  330.585   5.3873  327.498   6.6921 3.087128 8.591118 
1 1 1    8    8   13 o  151.463   4.1257  229.999   12.485  217.101   17.608  243.038   17.704  147.182   5.9817  155.743   5.6838 -8.560501 8.251475 
1 1 1    8    8   14 o  227.037   3.5507  516.188   16.122  510.065   22.614  522.517   22.990  225.669   5.0104  228.405   5.0326 -2.736359 7.101483 
1 1 1    8    8   15 o  117.080   2.8009  137.112   6.5555  133.252   9.1005  141.276   9.4512  115.369   3.9441  118.791   3.9781 -3.421577 5.601853 
1 1 1    8    8   16 o   46.534   2.9173   21.359   2.6819   19.723   3.4811   23.747   4.2065   44.379   3.9220   48.690   4.3197 -4.310181 5.834531 
1 1 1    8    8   17 o  152.772   2.9752  233.846   9.0887  235.495   12.758  232.148   12.951  153.322   4.1605  152.222   4.2540 1.099808 5.950302 
1 1 1    8    8   18 o   46.905   4.1062   23.352   3.2511   24.604   3.7657   19.686   6.4429   49.565   3.7988   44.245   7.2809 5.320042 8.212345 
1 1 1    8    8   19 o  180.921   4.0414  333.624   13.597  342.993   16.565  314.281   23.802  184.999   4.4771  176.844   6.7296 8.154816 8.082837 
1 1 1    8    8   20 o  214.820   4.9143  462.817   21.114  462.817   21.114  ?   ?   214.820   4.9143  ?   ?       ?      ? 
1 1 1    8    8   21 o   68.463   2.8241   47.398   3.8303   53.240   5.3164   41.093   5.5232   72.901   3.6463   64.024   4.3134 8.876854 5.648119 
1 1 1    8    8   22 o  190.286   4.6664  364.887   17.720  338.516   25.142  390.912   24.977  183.398   6.8546  197.173   6.3338 -13.77541 9.332865 
1 1 1    8    8   23 o  130.652   4.1245  171.758   10.760  164.545   15.440  178.569   15.003  127.960   6.0331  133.345   5.6257 -5.384293 8.249076 
1 1 1    8    8   24 o  205.275   6.8837  424.217   28.261  424.217   28.261  ?   ?   205.275   6.8837  ?   ?       ?      ? 
1 1 1    8    8   25 o   24.568   5.8042   5.7991   3.4269   3.2306   5.5456   7.3858   4.3587   22.376   8.6712   26.760   7.7179 -4.383831 11.60842 
1 1 1    8    8   26 f   45.956   3.8716   18.668   3.3227   14.306   3.9348   29.510   6.2034   37.738   5.2133   54.175   5.7254 -16.43708 7.743287 
1 1 1    8    8   27 f  229.389   4.4189  531.587   19.091  535.043   23.403  524.714   33.007  230.779   5.0704  227.998   7.2385 2.780518 8.837737 
1 1 1    8    8   28 o   46.490   4.7401   21.710   4.4073   21.710   4.4073  ?   ?    46.490   4.7401  ?   ?       ?      ? 
1 1 1    8    8   29 o  113.228   4.1007  128.753   9.2863  128.753   9.2863  ?   ?   113.228   4.1007  ?   ?       ?      ? 
1 1 1    8    8   30 o   58.672   4.2040   34.593   4.9331   34.593   4.9331  ?   ?    58.672   4.2040  ?   ?       ?      ? 
1 1 1    8    8   31 f  138.479   4.1917  192.922   11.609  192.922   11.609  ?   ?   138.479   4.1917  ?   ?       ?      ? 
1 1 1    8    8   32 o   65.742   4.1755   43.528   5.4901   43.528   5.4901  ?   ?    65.742   4.1755  ?   ?       ?      ? 
1 1 1    8    8   33 o   49.259   4.0751   25.647   3.8102   28.579   4.8727   21.035   6.1126   53.176   4.5817   45.342   6.7404 7.833313 8.150163 
1 1 1    8    8   34 o   26.416   6.8458   7.4368   3.6456   7.4368   3.6456  ?   ?    26.416   6.8458  ?   ?       ?      ? 
1 1 1    8    8   35 o   41.771   8.2934   18.840   6.6822   18.840   6.6822  ?   ?    41.771   8.2934  ?   ?       ?      ? 
1 1 1    8    8   36 o   88.225   4.1114   79.884   7.2349   78.292   10.564   81.291   9.9290   87.307   6.0498   89.143   5.5691 -1.836121 8.222876 
1 1 1    8    8   37 o   60.102   6.0646   37.259   7.2900   37.259   7.2900  ?   ?    60.102   6.0646  ?   ?       ?      ? 
1 1 1    8    8   38 o   95.251   4.0941   93.469   7.7913   94.924   11.311   92.156   10.747   95.902   5.8974   94.600   5.6804 1.302422 8.188190 
1 1 1    8    8   39 o   15.217   4.5592  -0.0116   2.4512  -1.5211   3.3443   1.7407   3.6032   13.213   5.9641   17.220   6.8974 -4.007261 9.118410 
1 1 1    8    8   40 o   33.775   6.0882   13.479   4.2524   8.7548   6.6251   16.789   5.5454   28.414   9.7037   39.136   7.3555 -10.72197 12.17640 
1 1 1    8    8   41 o   25.732   6.0731   6.3140   3.4447   10.104   6.3176   4.7106   4.1094   29.769   9.4569   21.695   7.6222 8.074350 12.14627 
1 1 1    8    8   42 o   34.710   5.6866   14.204   3.9160   10.771   6.2915   16.375   5.0034   30.277   9.4075   39.142   6.3913 -8.865427 11.37320 
1 1 1    8    8   43 o   17.694   5.0110   1.3073   2.9352   4.3950   4.0585  -2.0789   4.2502   20.944   7.5529   14.443   6.5873 6.501188 10.02193 
1 1 1    8    8   44 o   22.105   5.3957   5.1549   3.0731   7.5091   4.1666   2.3466   4.5507   25.462   7.6053   18.748   7.6560 6.713858 10.79140 
1 1 1    8    8   45 o   36.535   4.6640   15.281   3.2509   17.594   4.3639   12.397   4.8731   40.575   5.3775   32.495   7.6218 8.079803 9.327910 
1 1 1    8    8   46 o   16.393   4.5761   1.7885   2.3765  -0.8844   3.7192   3.6329   3.0894   14.126   6.3368   18.661   6.6036 -4.534568 9.152203 
1 1 1    8    8   47 o   53.076   5.7757   31.016   6.1310   31.016   6.1310  ?   ?    53.076   5.7757  ?   ?       ?      ? 
1 1 1    8    8   48 o   16.285   4.4734   1.2922   2.2124   4.8749   3.5430  -0.9978   2.8325   20.543   7.0908   12.028   5.4558 8.514990 8.946815 
1 1 1    8    8   49 o   18.036   4.8416   3.1600   2.4680   4.5746   3.5056   1.7698   3.4751   19.968   7.0376   16.103   6.6511 3.865301 9.683172 
1 1 1    8    8   50 o   25.678   5.2456   8.4200   2.8225   9.4137   4.3266   7.6839   3.7241   26.786   7.6777   24.569   7.1496 2.217205 10.49113 
1 1 1    8    8   51 o   13.758   4.1178   0.8958   1.9782   0.0385   2.9995   1.5556   2.6315   13.158   5.8114   14.357   5.8356 -1.198989 8.235676 
1 1 1    8    8   52 o   14.936   4.1081   1.2856   1.8880   4.3757   2.9790  -0.7889   2.4409   18.832   6.5019   11.039   5.0231 7.793861 8.216209 
1 1 1    8    8   53 o   17.489   5.4301   2.6614   2.9529   2.6093   7.7174   2.6703   3.1961   18.894   8.7200   16.083   6.4736 2.810472 10.86027 
1 1 1    8    9    0 o  347.955   4.7104  1212.82   46.320  1212.82   46.320  1212.82   46.320  347.955   6.6615  347.955   6.6615 -0.000000 0.000000 
1 1 1    8    9    1 o  192.567   3.2327  371.066   12.449  365.906   17.615  376.216   17.597  191.229   4.6057  193.906   4.5374 -2.677032 6.465345 
1 1 1    8    9    2 o  238.608   3.6443  569.810   17.390  561.167   24.595  578.449   24.590  236.797   5.1932  240.418   5.1140 -3.621323 7.288548 
1 1 1    8    9    3 f  287.832   4.1105  829.448   23.656  851.778   33.458  807.128   33.452  291.710   5.7349  283.954   5.8903 7.756042 8.220963 
1 1 1    8    9    4 o  256.077   3.7733  656.381   19.323  668.143   27.319  644.605   27.334  258.375   5.2866  253.779   5.3854 4.595840 7.546594 
1 1 1    8    9    5 o  186.716   3.1797  348.856   11.874  350.961   16.775  346.742   16.810  187.281   4.4784  186.151   4.5151 1.130264 6.359426 
1 1 1    8    9    6 o  302.725   4.2343  917.533   25.634  931.700   36.239  903.347   36.265  305.067   5.9395  300.384   6.0365 4.683167 8.468541 
1 1 1    8    9    7 f  228.933   3.2071  520.967   14.408  507.101   18.543  542.096   22.889  225.127   4.1183  232.738   4.9174 -7.611160 6.414150 
1 1 1    8    9    8 o  475.326   5.5159  2262.08   51.377  2254.60   66.277  2273.35   81.326  474.437   6.9848  476.214   8.5388 -1.776398 11.03173 
1 1 1    8    9    9 o  232.992   3.2515  542.985   14.828  541.861   19.091  544.695   23.542  232.707   4.1020  233.278   5.0460 -0.5705872 6.502986 
1 1 1    8    9   10 o  110.028   2.5363  121.662   5.4138  123.370   6.8920  118.909   8.7485  111.049   3.1031  109.007   4.0128 2.041618 5.072698 
1 1 1    8    9   11 o  108.050   2.4543  117.237   5.1494  118.581   6.5608  115.080   8.3102  108.868   3.0132  107.232   3.8748 1.636078 4.908536 
1 1 1    8    9   12 o  185.415   2.9747  346.128   10.754  353.353   13.831  335.081   17.102  187.900   3.6805  182.931   4.6744 4.968994 5.949428 
1 1 1    8    9   13 o  370.953   5.8786  1400.77   37.478  1419.34   43.271  1344.99   74.981  376.356   5.7486  365.550   10.256 10.80606 11.75713 
1 1 1    8    9   14 o  239.199   3.2577  568.336   15.265  550.831   19.560  595.609   24.415  234.557   4.1696  243.840   5.0064 -9.282974 6.515314 
1 1 1    8    9   15 o  129.117   2.8236  166.918   7.2907  165.296   10.229  168.592   10.394  128.480   3.9808  129.753   4.0054 -1.273468 5.647119 
1 1 1    8    9   16 o  222.919   3.5128  498.192   15.655  479.871   22.055  516.798   22.226  218.780   5.0404  227.059   4.8943 -8.278351 7.025667 
1 1 1    8    9   17 o   17.737   4.6244   2.6016   1.9036   2.9871   2.1161   0.9657   4.3586   17.368   5.4679   18.105   7.4595 -0.7371769 9.248881 
1 1 1    8    9   18 o   28.530   4.9737   8.2477   2.5971   7.9869   3.0496   8.9362   4.9544   27.705   5.6991   29.356   8.1530 -1.650881 9.947382 
1 1 1    8    9   19 o   98.507   3.5445   99.043   6.3871  101.743   7.6788   92.981   11.506  100.784   3.8096   96.230   5.9784 4.553452 7.089044 
1 1 1    8    9   20 o   51.258   3.9116   27.454   3.6126   29.058   4.3372   23.820   6.5283   53.850   4.0271   48.667   6.7072 5.182785 7.823282 
1 1 1    8    9   21 o  105.805   3.3988  111.835   6.8028  113.742   11.751  110.873   8.3429  106.428   5.5208  105.183   3.9659 1.244583 6.797594 
1 1 1    8    9   22 o  142.210   3.6901  205.224   9.8440  196.417   17.022  209.650   12.066  139.797   6.0882  144.622   4.1717 -4.824890 7.380283 
1 1 1    8    9   23 o  138.061   5.9076  191.517   16.312  191.517   16.312  ?   ?   138.061   5.9076  ?   ?       ?      ? 
1 1 1    8    9   24 o  187.632   4.6396  354.241   17.408  357.932   24.898  350.711   24.347  188.580   6.6014  186.683   6.5210 1.897461 9.279127 
1 1 1    8    9   25 o  174.529   3.8602  303.784   12.808  298.847   15.763  313.375   21.971  172.583   4.5668  176.475   6.2250 -3.892548 7.720497 
1 1 1    8    9   26 o   88.586   3.3327   76.304   5.6744   70.448   6.9945   87.576   9.7050   83.808   4.1730   93.364   5.1974 -9.556725 6.665312 
1 1 1    8    9   27 o  265.444   4.7851  711.609   23.950  713.856   29.370  707.149   41.380  266.442   5.5115  264.447   7.8239 1.995209 9.570246 
1 1 1    8    9   28 o   86.716   3.5345   76.217   5.7571   77.410   7.0552   73.839   9.9597   87.825   4.0166   85.607   5.8171 2.217911 7.069037 
1 1 1    8    9   29 o  109.806   4.0007  121.079   8.7860  121.079   8.7860  ?   ?   109.806   4.0007  ?   ?       ?      ? 
1 1 1    8    9   30 o   99.004   3.9115   98.458   7.7452   98.458   7.7452  ?   ?    99.004   3.9115  ?   ?       ?      ? 
1 1 1    8    9   31 o  143.679   4.1701  207.771   11.983  207.771   11.983  ?   ?   143.679   4.1701  ?   ?       ?      ? 
1 1 1    8    9   32 o   55.061   4.5617   30.592   5.0235   30.592   5.0235  ?   ?    55.061   4.5617  ?   ?       ?      ? 
1 1 1    8    9   33 o   82.145   5.6617   68.646   9.3016   68.646   9.3016  ?   ?    82.145   5.6617  ?   ?       ?      ? 
1 1 1    8    9   34 o   48.913   6.4592   24.533   6.3188   24.533   6.3188  ?   ?    48.913   6.4592  ?   ?       ?      ? 
1 1 1    8    9   35 o   26.795   8.3404   7.5650   4.9421   7.5650   4.9421  ?   ?    26.795   8.3404  ?   ?       ?      ? 
1 1 1    8    9   36 o   22.739   5.3060   5.2321   2.8374   6.2492   3.7659   3.8966   4.3153   24.304   7.2245   21.174   7.7731 3.129784 10.61200 
1 1 1    8    9   37 o   49.921   4.0905   26.785   3.8655   30.448   4.9749   21.202   6.1406   54.692   4.5481   45.150   6.8002 9.541981 8.180952 
1 1 1    8    9   38 o   53.191   3.9279   28.861   4.1234   27.579   5.3626   30.715   6.4494   51.861   5.1702   54.522   5.9145 -2.661263 7.855733 
1 1 1    8    9   39 o   90.172   3.4605   82.107   5.9994   78.379   7.4443   89.015   10.133   87.608   4.2487   92.736   5.4634 -5.128273 6.920984 
1 1 1    8    9   40 o   81.208   4.2355   68.195   6.8303   76.694   10.446   61.847   9.0277   85.498   6.1088   76.917   5.8685 8.580925 8.470916 
1 1 1    8    9   41 o   68.228   4.5636   49.118   6.1945   51.430   9.3255   47.293   8.2868   69.503   6.7087   66.953   6.1885 2.550003 9.127154 
1 1 1    8    9   42 o   25.926   5.7125   7.5157   3.2598   8.1970   4.9205   6.9827   4.3518   26.850   8.3149   25.002   7.8352 1.847975 11.42492 
1 1 1    8    9   43 o   21.773   5.2300   5.0756   2.7645   6.2151   3.7876   3.7766   4.0441   23.523   7.2973   20.024   7.4939 3.499161 10.45991 
1 1 1    8    9   44 o  102.990   3.6859  114.453   7.2106  119.381   9.0421  105.845   11.950  107.117   4.2207   98.863   6.0438 8.253860 7.371710 
1 1 1    8    9   45 o   35.742   4.7840   14.622   3.3103   16.330   4.5013   12.611   4.8853   38.803   5.8002   32.680   7.6095 6.122810 9.568008 
1 1 1    8    9   46 o   35.374   7.0411   14.512   4.8047   14.512   4.8047  ?   ?    35.374   7.0411  ?   ?       ?      ? 
1 1 1    8    9   47 o   69.799   4.5831   51.920   6.3980   51.920   6.3980  ?   ?    69.799   4.5831  ?   ?       ?      ? 
1 1 1    8    9   48 o   33.470   5.2839   13.981   3.4955   15.846   4.5931   11.416   5.3882   37.415   6.1381   29.526   8.6025 7.888756 10.56780 
1 1 1    8    9   49 o   32.208   6.7497   10.175   4.1701   26.512   9.1747   5.9212   4.6816   42.324   10.801   22.092   8.0977 20.23171 13.49941 
1 1 1    8    9   50 o   29.987   4.9242   12.454   3.1923   16.849   4.1066   5.7430   5.0749   38.625   5.3160   21.349   8.2904 17.27584 9.848397 
1 1 1    8    9   51 o   19.004   5.0847   4.2548   2.6146   4.2696   3.3392   4.2314   4.2036   18.883   6.8469   19.126   7.5190 -0.2431946 10.16932 
1 1 1    8    9   52 o   19.744   4.7989   4.8036   2.4519   6.9403   3.3733   2.4101   3.5702   23.141   6.8273   16.347   6.7459 6.793825 9.597868 
1 1 1    8   10    0 o   61.014   2.7470   37.687   4.7011   37.687   4.7011   37.687   4.7011   61.014   3.8848   61.014   3.8848 -0.000000 0.000000 
1 1 1    8   10    1 o   78.487   2.6259   61.646   4.1201   59.353   5.8202   63.948   5.8331   77.024   3.7782   79.951   3.6479 -2.927299 5.251873 
1 1 1    8   10    2 o  446.340   5.7656  1996.51   51.461  2034.00   72.782  1959.04   72.773  450.539   8.0772  442.141   8.2296 8.397247 11.53113 
1 1 1    8   10    3 o  224.744   3.5148  505.589   15.793  490.062   22.319  521.161   22.352  221.285   5.0430  228.203   4.8973 -6.918564 7.029676 
1 1 1    8   10    4 o  222.102   3.4618  493.716   15.376  500.728   21.717  486.668   21.772  223.685   4.8545  220.520   4.9366 3.165527 6.923562 
1 1 1    8   10    5 o  203.488   3.3602  414.420   13.672  403.978   19.314  424.910   19.357  200.917   4.8064  206.060   4.6970 -5.142883 6.720352 
1 1 1    8   10    6 o   71.575   2.6910   51.255   3.8518   51.258   5.4847   51.252   5.4107   71.577   3.8313   71.574   3.7798 0.3738403E-02 5.382015 
1 1 1    8   10    7 o  188.287   3.1803  354.838   11.973  364.797   16.934  344.884   16.930  190.931   4.4346  185.643   4.5598 5.287918 6.360599 
1 1 1    8   10    8 f  177.300   3.1310  314.639   11.094  298.845   15.613  330.745   15.767  172.803   4.5176  181.798   4.3364 -8.994934 6.262060 
1 1 1    8   10    9 o   87.319   2.6414   76.289   4.6126   75.707   6.4895   76.883   6.5575   86.982   3.7304   87.655   3.7405 -0.6728439 5.282737 
1 1 1    8   10   10 o  337.257   4.1846  1136.00   27.672  1121.57   35.660  1157.85   43.871  334.635   5.3282  339.879   6.4540 -5.244293 8.369219 
1 1 1    8   10   11 o   77.230   2.4864   59.789   3.7399   60.132   4.7811   59.249   6.0029   77.522   3.0837   76.937   3.9012 0.5847702 4.972777 
1 1 1    8   10   12 o  521.385   6.0619  2725.74   61.958  2705.43   79.917  2756.33   98.095  519.185   7.6964  523.586   9.3676 -4.400513 12.12380 
1 1 1    8   10   13 o  128.849   3.0421  161.309   6.3224  158.048   7.0545  174.620   14.253  125.684   2.8064  132.014   5.3982 -6.330154 6.084144 
1 1 1    8   10   14 o   76.887   3.1108   61.305   3.9515   63.040   4.5031   55.499   8.2398   79.371   2.8367   74.404   5.5372 4.967506 6.221556 
1 1 1    8   10   15 o  259.912   3.5576  677.347   18.082  677.824   23.255  676.618   28.753  260.095   4.4705  259.728   5.5353 0.3671570 7.115128 
1 1 1    8   10   16 o  230.908   3.5633  534.634   16.455  539.513   23.213  529.707   23.328  231.971   5.0034  229.844   5.0748 2.126572 7.126580 
1 1 1    8   10   17 o  215.166   4.2147  460.435   17.064  452.321   20.772  477.278   29.927  212.410   4.8896  217.923   6.8664 -5.513504 8.429443 
1 1 1    8   10   18 o  231.166   4.5750  545.331   19.704  561.170   24.056  513.034   34.350  236.552   5.0847  225.781   7.6070 10.77127 9.149911 
1 1 1    8   10   19 o  230.026   5.1798  533.504   23.785  564.604   33.397  501.494   33.882  236.896   7.0490  223.156   7.5916 13.73967 10.35955 
1 1 1    8   10   20 o   64.807   2.8452   42.181   3.6770   45.797   5.1918   38.541   5.2083   67.607   3.8397   62.008   4.1997 5.598766 5.690406 
1 1 1    8   10   21 o   83.666   3.4494   70.252   5.4529   70.152   9.3992   70.303   6.6947   83.576   5.6231   83.755   3.9966 -0.1792526 6.898716 
1 1 1    8   10   22 o   43.472   3.9178   17.655   3.2680   24.030   5.6929   14.521   3.9912   48.909   5.8199   38.035   5.2466 10.87344 7.835697 
1 1 1    8   10   23 o  165.180   6.2661  274.363   20.701  274.363   20.701  ?   ?   165.180   6.2661  ?   ?       ?      ? 
1 1 1    8   10   24 o  197.180   4.7183  391.430   18.571  424.908   26.565  359.432   25.971  205.465   6.4646  188.893   6.8745 16.57217 9.436677 
1 1 1    8   10   25 o   63.497   3.6279   41.349   4.4126   43.799   5.5939   37.314   7.1794   66.083   4.2325   60.911   5.8934 5.172382 7.255780 
1 1 1    8   10   26 o  224.919   4.4440  522.378   18.647  548.144   22.929  472.053   32.045  233.625   4.9073  216.214   7.4104 17.41093 8.887985 
1 1 1    8   10   27 f  173.827   3.8912  305.433   12.815  308.720   15.821  299.162   21.853  175.360   4.5109  172.295   6.3416 3.065002 7.782313 
1 1 1    8   10   28 o   41.388   4.6391   17.685   3.5357   17.916   4.3668   17.245   6.0247   42.189   5.1753   40.588   7.7007 1.601002 9.278147 
1 1 1    8   10   29 o   21.830   5.1770   4.4651   2.6251   4.0548   3.3855   5.0837   4.1573   20.653   6.9367   23.008   7.6868 -2.355192 10.35398 
1 1 1    8   10   30 o  127.841   4.0648  165.173   10.392  166.103   14.646  164.229   14.748  128.212   5.7118  127.470   5.7851 0.7424316 8.129649 
1 1 1    8   10   31 o   55.248   5.8070   30.928   6.4165   30.928   6.4165  ?   ?    55.248   5.8070  ?   ?       ?      ? 
1 1 1    8   10   32 o   24.457   8.9602   5.1291   5.7314   5.1291   5.7314  ?   ?    24.457   8.9602  ?   ?       ?      ? 
1 1 1    8   10   33 o  107.262   5.7031  117.174   12.235  117.174   12.235  ?   ?   107.262   5.7031  ?   ?       ?      ? 
1 1 1    8   10   34 o   54.983   4.7945   30.682   5.2723   30.682   5.2723  ?   ?    54.983   4.7945  ?   ?       ?      ? 
1 1 1    8   10   35 o   37.235   5.9181   14.216   4.4072   14.216   4.4072  ?   ?    37.235   5.9181  ?   ?       ?      ? 
1 1 1    8   10   36 o  165.588   4.5282  278.847   14.996  278.847   14.996  ?   ?   165.588   4.5282  ?   ?       ?      ? 
1 1 1    8   10   37 o  126.748   4.2913  163.275   10.878  163.275   10.878  ?   ?   126.748   4.2913  ?   ?       ?      ? 
1 1 1    8   10   38 o   41.081   4.7943   16.357   3.6800   10.928   4.5601   26.496   6.2314   31.634   7.3428   50.527   6.1664 -18.89301 9.588563 
1 1 1    8   10   39 o   42.414   4.6913   19.101   3.6870   18.900   4.5655   19.476   6.2515   42.737   5.3415   42.091   7.7138 0.6458855 9.382660 
1 1 1    8   10   40 o   33.875   5.5237   14.161   4.1252   3.9990   6.5592   20.811   5.3060   23.218   9.3034   44.533   5.9575 -21.31469 11.04739 
1 1 1    8   10   41 o   19.832   5.6419   0.7900   3.1324   6.7619   6.2885  -1.1807   3.6124   25.675   9.3876   13.988   6.2609 11.68645 11.28386 
1 1 1    8   10   42 o   42.692   6.5904   0.0000   0.0000  ?   ?    19.579   5.6271  ?   ?    42.692   6.5904      ?      ? 
1 1 1    8   10   43 o   46.249   4.6566   25.125   3.8387   32.571   5.1366   15.706   5.7772   55.853   4.5983   36.645   8.0988 19.20818 9.313148 
1 1 1    8   10   44 o   41.806   4.6954   18.765   3.7844   15.735   4.8491   23.486   6.0526   37.357   6.7364   46.254   6.5427 -8.897453 9.390744 
1 1 1    8   10   45 o   24.596   7.9035   7.1644   4.4033   7.1644   4.4033  ?   ?    24.596   7.9035  ?   ?       ?      ? 
1 1 1    8   10   46 o   25.583   7.9635   7.9084   4.5055   7.9084   4.5055  ?   ?    25.583   7.9635  ?   ?       ?      ? 
1 1 1    8   10   47 o   22.707   5.2563   6.2789   3.0201   8.6252   3.8055   2.2872   4.9636   26.817   7.0153   18.597   7.8294 8.220173 10.51255 
1 1 1    8   10   48 o   16.474   4.8156   1.6218   2.6980   3.3075   3.5217  -0.7731   4.1978   18.166   6.9414   14.782   6.6767 3.383276 9.631270 
1 1 1    8   10   49 o   25.205   6.6846   7.8012   4.0774   11.740   8.2706   6.5364   4.6865   27.650   10.617   22.760   8.1254 4.890093 13.36913 
1 1 1    8   10   50 o   33.985   5.1838   15.361   3.4200   17.884   4.3774   11.408   5.4794   39.628   5.5231   28.342   8.7739 11.28593 10.36758 
1 1 1    8   10   51 o   12.803   4.0999  -1.3596   2.4122  -4.5081   3.5484   1.3454   3.2890   10.786   5.2342   14.820   6.3119 -4.033896 8.199785 
1 1 1    8   10   52 o   14.990   4.5573   0.8074   2.5367   3.0573   3.7500  -1.0909   3.4445   17.229   6.9801   12.751   5.8613 4.477933 9.114676 
1 1 1    8   11    0 o  159.482   3.0140  254.964   13.574  254.964   13.574  254.964   13.574  159.482   4.2624  159.482   4.2624 -0.000000 0.000000 
1 1 1    8   11    1 o  163.645   3.0470  267.957   9.9722  268.318   14.153  267.601   14.053  163.754   4.3216  163.536   4.2965 0.2183075 6.093901 
1 1 1    8   11    2 o  122.878   2.7920  151.113   6.8561  158.708   9.7267  143.614   9.6656  125.949   3.8614  119.807   4.0338 6.141449 5.584058 
1 1 1    8   11    3 o  143.258   2.8997  205.345   8.3080  206.008   11.740  204.679   11.759  143.490   4.0908  143.026   4.1107 0.4641418 5.799350 
1 1 1    8   11    4 o  123.432   2.7780  152.526   6.8520  159.731   9.6850  145.305   9.6953  126.353   3.8325  120.510   4.0226 5.843765 5.556049 
1 1 1    8   11    5 o  123.824   2.7331  153.606   6.7568  163.477   9.5359  143.653   9.5755  127.827   3.7300  119.822   3.9957 8.005203 5.466136 
1 1 1    8   11    6 o  387.919   5.1485  1507.86   39.944  1504.47   56.474  1511.26   56.504  387.482   7.2873  388.357   7.2748 -0.8749390 10.29698 
1 1 1    8   11    7 o  217.575   3.4692  473.954   15.093  484.655   21.335  463.233   21.355  220.037   4.8482  215.114   4.9636 4.923019 6.938467 
1 1 1    8   11    8 o  196.501   3.3085  386.606   13.000  394.131   18.369  379.054   18.401  198.420   4.6289  194.583   4.7284 3.836594 6.616974 
1 1 1    8   11    9 o  101.135   2.7116  102.550   5.4730  109.695   7.7116   95.298   7.7688  104.694   3.6829   97.576   3.9809 7.118484 5.423236 
1 1 1    8   11   10 o  246.057   3.6902  606.471   18.159  611.507   25.658  601.415   25.704  247.083   5.1921  245.031   5.2451 2.051407 7.380345 
1 1 1    8   11   11 o  228.205   3.5341  521.657   16.128  530.914   22.771  512.341   22.846  230.240   4.9450  226.170   5.0505 4.070526 7.068299 
1 1 1    8   11   12 o  125.143   2.3271  152.167   5.4798  143.974   6.6189  170.018   9.7704  119.958   2.7588  130.329   3.7484 -10.37067 4.654190 
1 1 1    8   11   13 f  208.950   2.9385  433.826   11.563  427.305   14.095  447.253   20.224  206.615   3.4108  211.285   4.7860 -4.669983 5.877062 
1 1 1    8   11   14 o  211.577   3.8453  453.927   12.909  457.205   14.422  440.721   28.949  213.705   3.3743  209.448   6.9108 4.257080 7.690579 
1 1 1    8   11   15 o   44.783   2.5044   19.722   2.0443   19.229   2.4192   20.953   3.8235   43.834   2.7595   45.733   4.1802 -1.899551 5.008890 
1 1 1    8   11   16 o  138.059   3.6091  190.571   9.2754  189.612   11.213  192.650   16.508  137.579   4.0750  138.539   5.9580 -0.9596405 7.218236 
1 1 1    8   11   17 o  107.346   3.5041  116.485   6.9578  118.074   8.4061  113.030   12.399  108.573   3.8712  106.118   5.8421 2.454758 7.008281 
1 1 1    8   11   18 o  182.783   4.0478  338.031   13.784  342.798   16.759  328.060   24.238  184.923   4.5312  180.643   6.7088 4.279953 8.095641 
1 1 1    8   11   19 o  167.545   3.1336  281.401   10.500  277.512   14.758  285.388   14.941  166.373   4.4353  168.718   4.4279 -2.344986 6.267291 
1 1 1    8   11   20 o  285.644   5.1827  829.544   27.754  799.722   48.117  844.412   33.975  281.383   8.5502  289.904   5.8597 -8.521149 10.36537 
1 1 1    8   11   21 o  177.658   3.9173  319.072   13.070  310.655   22.652  323.272   16.003  175.760   6.4440  179.556   4.4561 -3.795883 7.834659 
1 1 1    8   11   22 o  133.924   4.2551  180.604   11.374  190.224   15.908  170.541   16.270  137.606   5.7803  130.242   6.2460 7.363434 8.510237 
1 1 1    8   11   23 o   76.470   4.0646   59.377   6.1512   51.974   8.9633   65.969   8.4571   71.884   6.2345   81.056   5.2169 -9.171959 8.129256 
1 1 1    8   11   24 o   90.223   3.4676   83.181   5.9319   86.629   7.3913   76.942   9.9431   92.957   3.9757   87.490   5.6824 5.467049 6.935131 
1 1 1    8   11   25 o   63.741   3.6372   39.911   4.4404   37.841   5.4717   43.904   7.5990   61.410   4.4551   66.072   5.7505 -4.661877 7.274362 
1 1 1    8   11   26 o  306.928   5.2770  943.149   30.698  925.531   37.646  978.113   53.033  303.163   6.2088  310.694   8.5345 -7.530762 10.55405 
1 1 1    8   11   27 o   46.221   4.0055   21.559   3.5954   21.710   4.5777   21.316   5.8089   46.472   4.9252   45.971   6.3181 0.5012360 8.010943 
1 1 1    8   11   28 o   59.926   4.0800   36.247   4.8863   37.417   6.8626   35.044   6.9590   60.919   5.6325   58.932   5.9042 1.987213 8.159980 
1 1 1    8   11   29 o  122.645   4.0394  151.732   9.9039  145.591   13.839  158.178   14.179  120.094   5.7619  125.197   5.6628 -5.103683 8.078801 
1 1 1    8   11   30 o  177.379   4.5394  319.284   16.103  320.040   22.649  318.511   22.899  177.609   6.3759  177.149   6.4632 0.4599304 9.078863 
1 1 1    8   11   31 f   99.037   3.4086   99.021   6.4449   98.995   8.0040   99.070   10.869   99.160   4.0359   98.913   5.4941 0.2467804 6.817122 
1 1 1    8   11   32 o  159.184   4.4447  255.992   14.151  255.992   14.151  ?   ?   159.184   4.4447  ?   ?       ?      ? 
1 1 1    8   11   33 o   88.253   4.1188   78.667   7.2699   78.667   7.2699  ?   ?    88.253   4.1188  ?   ?       ?      ? 
1 1 1    8   11   34 o   48.314   4.9537   23.745   4.7867   23.745   4.7867  ?   ?    48.314   4.9537  ?   ?       ?      ? 
1 1 1    8   11   35 o  174.010   4.5968  307.536   15.998  307.536   15.998  ?   ?   174.010   4.5968  ?   ?       ?      ? 
1 1 1    8   11   36 o   31.699   6.4394   10.748   3.9404   10.748   3.9404  ?   ?    31.699   6.4394  ?   ?       ?      ? 
1 1 1    8   11   37 o   71.095   4.3061   51.405   6.1228   51.405   6.1228  ?   ?    71.095   4.3061  ?   ?       ?      ? 
1 1 1    8   11   38 o   61.031   4.6164   38.103   5.6349   38.103   5.6349  ?   ?    61.031   4.6164  ?   ?       ?      ? 
1 1 1    8   11   39 o   55.732   4.6420   31.894   5.1742   31.894   5.1742  ?   ?    55.732   4.6420  ?   ?       ?      ? 
1 1 1    8   11   40 o   44.846   6.0248   25.302   4.9931   13.179   7.9670   33.144   6.4077   33.399   10.621   56.293   5.6914 -22.89362 12.04970 
1 1 1    8   11   41 o   35.062   6.4224   14.574   4.4867   13.610   7.1945   15.188   5.7396   33.665   9.9811   36.459   8.0849 -2.793915 12.84479 
1 1 1    8   11   42 o   35.022   5.2278   13.233   3.6433   8.3552   4.7840   19.969   5.6215   26.988   8.1671   43.056   6.5281 -16.06805 10.45553 
1 1 1    8   11   43 o   41.753   5.3212   19.784   4.3479   18.706   6.1273   20.878   6.1708   40.134   7.9154   43.372   7.1138 -3.238354 10.64233 
1 1 1    8   11   44 o   48.240   4.3133   25.180   4.0254   24.931   5.0913   25.596   6.5745   48.412   5.2583   48.068   6.8387 0.3439102 8.626591 
1 1 1    8   11   45 o   78.960   4.3516   65.499   6.8721   65.499   6.8721  ?   ?    78.960   4.3516  ?   ?       ?      ? 
1 1 1    8   11   46 o   15.536   4.6250   0.4075   2.6082   2.9737   3.6374  -2.3086   3.7421   18.082   7.0194   12.989   6.0242 5.093466 9.249999 
1 1 1    8   11   47 o   19.573   5.4787   3.5037   3.0705   2.7111   3.8290   4.9316   5.1395   17.774   7.1139   21.373   8.3341 -3.599133 10.95747 
1 1 1    8   11   48 o   25.578   7.0015   7.6652   4.4192   11.718   9.5430   6.5589   4.9861   28.040   11.228   23.115   8.3681 4.924934 14.00301 
1 1 1    8   11   49 o   18.477   5.1457   3.4641   2.7877   4.1158   4.1399   2.9234   3.7706   19.345   7.4929   17.609   7.0547 1.735935 10.29140 
1 1 1    8   11   50 o   15.475   4.5930   1.5410   2.4096   1.9639   3.3321   1.0775   3.4886   15.879   6.5288   15.070   6.4620 0.8081760 9.186052 
1 1 1    8   11   51 o   13.746   4.2889   0.3896   2.3058   0.5067   3.2655   0.2731   3.2561   13.870   6.1000   13.623   6.0306 0.2473364 8.577815 
1 1 1    8   11   52 o   20.783   4.9571   5.5337   2.3737   5.0636   2.9659   6.3716   3.9594   19.950   6.4926   21.616   7.4926 -1.665850 9.914238 
1 1 1    8   12    0 o  349.027   4.7200  1220.52   46.558  1220.52   46.558  1220.52   46.558  349.027   6.6751  349.027   6.6751 -0.000000 0.000000 
1 1 1    8   12    1 o   39.798   3.6176   16.778   2.5873   9.5634   3.6259   24.261   3.6930   30.352   6.1876   49.243   3.7498 -18.89153 7.235170 
1 1 1    8   12    2 o  567.692   7.1210  3235.78   80.818  3127.55  114.273  3344.09  114.314  558.157   10.237  577.228   9.9020 -19.07104 14.24210 
1 1 1    8   12    3 o  521.988   6.6028  2733.94   68.931  2736.82   97.480  2731.05   97.487  522.264   9.3325  521.712   9.3430 0.5523071 13.20556 
1 1 1    8   12    4 o  368.739   4.9207  1362.46   36.288  1376.78   51.311  1348.12   51.326  370.683   6.9211  366.796   6.9965 3.886597 9.841408 
1 1 1    8   12    5 o  224.131   3.5305  502.944   15.825  510.132   22.379  495.754   22.380  225.735   4.9570  222.528   5.0285 3.207504 7.060993 
1 1 1    8   12    6 o  466.836   5.9387  2187.21   55.447  2171.92   78.391  2202.52   78.436  465.198   8.4255  468.474   8.3715 -3.276215 11.87731 
1 1 1    8   12    7 o  344.437   4.6470  1189.31   32.012  1196.73   45.246  1181.86   45.297  345.517   6.5476  343.356   6.5962 2.160675 9.294082 
1 1 1    8   12    8 o  307.608   4.2906  948.851   26.376  991.526   37.288  906.116   37.314  314.550   5.9272  300.667   6.2052 13.88348 8.581128 
1 1 1    8   12    9 o  184.061   3.1795  339.217   11.704  340.753   16.503  337.662   16.601  184.481   4.4728  183.640   4.5200 0.8409576 6.358961 
1 1 1    8   12   10 o  154.600   3.0223  239.341   9.3426  245.074   13.190  233.569   13.235  156.460   4.2151  152.739   4.3325 3.721329 6.044694 
1 1 1    8   12   11 o  143.314   2.7339  206.877   7.6278  211.378   9.7868  199.913   12.174  145.330   3.3671  141.298   4.3081 4.032181 5.467793 
1 1 1    8   12   12 f  244.376   3.3917  598.043   16.222  596.835   20.884  599.881   25.760  244.113   4.2775  244.639   5.2648 -0.5251465 6.783451 
1 1 1    8   12   13 o  192.797   3.0034  373.081   11.313  375.763   14.549  368.978   17.991  193.713   3.7553  191.882   4.6881 1.830811 6.006747 
1 1 1    8   12   14 o  247.185   3.6990  611.875   18.287  611.875   18.287  ?   ?   247.185   3.6990  ?   ?       ?      ? 
1 1 1    8   12   15 o  258.666   4.4907  670.505   23.232  670.505   23.232  ?   ?   258.666   4.4907  ?   ?       ?      ? 
1 1 1    8   12   16 o   49.002   4.4946   29.349   2.6604   31.151   2.8750   18.608   7.0187   55.793   2.5764   42.211   8.6120 13.58199 8.989135 
1 1 1    8   12   17 o  279.123   5.0647  787.366   26.500  794.296   32.356  773.245   46.187  281.292   5.7514  276.955   8.3383 4.336914 10.12946 
1 1 1    8   12   18 o   62.386   2.8980   39.070   3.6097   41.165   5.0617   36.902   5.1491   64.096   3.9486   60.677   4.2431 3.419163 5.796098 
1 1 1    8   12   19 o   94.450   3.5785   91.512   6.3103   83.793   10.876   95.429   7.7475   91.317   5.9552   97.582   3.9697 -6.265358 7.157070 
1 1 1    8   12   20 o   73.939   3.5804   55.102   5.0122   54.102   8.5664   55.622   6.1806   73.384   5.8367   74.493   4.1484 -1.108971 7.160740 
1 1 1    8   12   21 o  126.873   3.7041  163.148   8.6972  157.349   15.458  165.835   10.520  125.115   6.1774  128.631   4.0894 -3.516151 7.408287 
1 1 1    8   12   22 f  110.004   4.2565  121.808   9.3434  131.447   13.229  112.215   13.198  114.374   5.7834  105.634   6.2470 8.740021 8.513040 
1 1 1    8   12   23 o  255.809   4.6840  657.474   22.673  654.490   27.847  663.340   39.051  255.233   5.4553  256.386   7.6156 -1.153229 9.367910 
1 1 1    8   12   24 o  250.719   4.6214  625.937   22.013  610.753   27.028  655.855   37.940  246.517   5.4820  254.921   7.4415 -8.404343 9.242739 
1 1 1    8   12   25 o  111.655   3.9967  125.339   8.9235  122.690   12.491  128.100   12.752  110.451   5.6548  112.860   5.6495 -2.409233 7.993337 
1 1 1    8   12   26 o  168.261   4.4044  285.254   14.822  285.117   20.939  285.391   20.983  168.222   6.2236  168.300   6.2338 -0.7862854E-01 8.808711 
1 1 1    8   12   27 o  111.814   3.9704  126.054   8.8699  119.242   12.516  132.926   12.572  108.756   5.7543  114.871   5.4721 -6.115089 7.940783 
1 1 1    8   12   28 o  105.109   3.9441  111.558   8.2598   99.682   11.601  123.767   11.763   99.386   5.8362  110.831   5.3067 -11.44510 7.888168 
1 1 1    8   12   29 o  162.103   3.7432  260.555   11.581  250.479   14.250  280.158   19.876  157.759   4.5164  166.447   5.9707 -8.687698 7.486460 
1 1 1    8   12   30 o   69.758   3.4021   48.592   4.5996   47.113   5.7868   51.130   7.5801   68.402   4.2300   71.114   5.3295 -2.712334 6.804160 
1 1 1    8   12   31 o  207.175   4.1922  432.860   16.490  425.787   20.276  446.673   28.336  205.198   4.9407  209.153   6.7740 -3.954330 8.384345 
1 1 1    8   12   32 f  105.708   3.3781  110.027   6.8489  102.753   8.4349  124.103   11.734  100.878   4.1807  110.538   5.3074 -9.660843 6.756299 
1 1 1    8   12   33 o   45.896   5.1073   21.409   4.6881   21.409   4.6881  ?   ?    45.896   5.1073  ?   ?       ?      ? 
1 1 1    8   12   34 o   53.690   4.6053   29.269   4.9451   29.269   4.9451  ?   ?    53.690   4.6053  ?   ?       ?      ? 
1 1 1    8   12   35 o   57.061   4.7592   33.146   5.4313   33.146   5.4313  ?   ?    57.061   4.7592  ?   ?       ?      ? 
1 1 1    8   12   36 f   36.922   5.6604   14.013   4.1799   14.013   4.1799  ?   ?    36.922   5.6604  ?   ?       ?      ? 
1 1 1    8   12   37 o   35.292   5.8659   12.865   4.1404   12.865   4.1404  ?   ?    35.292   5.8659  ?   ?       ?      ? 
1 1 1    8   12   38 o   60.285   4.5297   37.222   5.4615   37.222   5.4615  ?   ?    60.285   4.5297  ?   ?       ?      ? 
1 1 1    8   12   39 o   61.338   6.9153   39.991   8.4833   39.991   8.4833  ?   ?    61.338   6.9153  ?   ?       ?      ? 
1 1 1    8   12   40 o   25.480   9.6236   6.2290   6.7042   6.2290   6.7042  ?   ?    25.480   9.6236  ?   ?       ?      ? 
1 1 1    8   12   41 o   44.742   8.4085   22.902   7.2475   22.902   7.2475  ?   ?    44.742   8.4085  ?   ?       ?      ? 
1 1 1    8   12   42 o   38.701   4.6925   15.047   3.4097   11.494   4.1582   22.338   5.9568   32.020   6.7088   45.383   6.5628 -13.36345 9.385027 
1 1 1    8   12   43 o   34.435   5.4307   14.775   3.8435   19.962   5.0646   7.7309   5.9020   43.031   5.8848   25.840   9.1290 17.19097 10.86142 
1 1 1    8   12   44 o   34.570   6.7016   13.577   4.4680   13.577   4.4680  ?   ?    34.570   6.7016  ?   ?       ?      ? 
1 1 1    8   12   45 o   45.543   4.4694   23.840   3.7151   25.936   4.6969   20.338   6.0717   49.460   4.7481   41.625   7.5733 7.835693 8.938705 
1 1 1    8   12   46 o   37.008   5.1254   17.726   3.4944   21.573   4.3863   11.044   5.7814   44.833   4.8918   29.183   9.0082 15.65040 10.25073 
1 1 1    8   12   47 o   16.911   4.8065   1.4004   2.6677  -1.3848   3.6033   4.7791   3.9686   13.281   6.0594   20.542   7.4628 -7.261073 9.613010 
1 1 1    8   12   48 o   18.699   7.3015   0.0000   0.0000  ?   ?    3.4878   3.9475  ?   ?    18.699   7.3015      ?      ? 
1 1 1    8   12   49 o   14.816   4.4318   1.1701   2.3006   2.2023   2.9125  -0.5426   3.7517   15.682   6.2289   13.950   6.3059 1.731400 8.863609 
1 1 1    8   12   50 o   17.138   5.5943   0.3316   3.0508   2.6814   8.6747   0.0000   3.2590   20.693   9.4307   13.582   6.0204 7.110844 11.18855 
1 1 1    8   12   51 o   16.176   4.6817   2.2209   2.5693   3.8931   3.1488  -1.1099   4.4441   18.066   6.6392   14.286   6.6025 3.779198 9.363329 
1 1 1    8   12   52 o   18.964   5.0352   4.0787   2.4443   2.8753   2.9444   6.7464   4.3839   16.202   6.3101   21.726   7.8484 -5.523487 10.07049 
1 1 1    8   13    0 o  579.157   7.1548  3365.62  117.123  3365.62  117.123  3365.62  117.123  579.157   10.118  579.157   10.118 -0.000000 0.000000 
1 1 1    8   13    1 o  226.761   3.5651  515.277   16.142  551.019   22.887  479.901   22.770  234.601   4.8779  218.921   5.2005 15.67992 7.130121 
1 1 1    8   13    2 o  268.103   3.9123  719.904   20.978  716.278   29.652  723.537   29.683  267.426   5.5440  268.779   5.5217 -1.353302 7.824665 
1 1 1    8   13    3 o  524.547   6.6332  2764.56   69.580  2714.67   98.390  2814.47   98.413  519.791   9.4644  529.303   9.2965 -9.512085 13.26649 
1 1 1    8   13    4 o  115.095   2.7708  132.610   6.3762  128.776   9.0167  136.445   9.0179  113.429   3.9746  116.761   3.8617 -3.331535 5.541687 
1 1 1    8   13    5 o  100.663   2.7013  101.417   5.4380  100.032   7.6754  102.812   7.7057   99.973   3.8388  101.353   3.8014 -1.380592 5.402499 
1 1 1    8   13    6 o  320.524   4.4421  1029.85   28.475  1039.76   40.275  1019.95   40.264  322.069   6.2526  318.980   6.3114 3.089081 8.884182 
1 1 1    8   13    7 o   29.958   3.4511   9.0696   1.9857   11.653   2.9468   6.9210   2.6874   34.117   4.3187   25.800   5.3842 8.317495 6.902209 
1 1 1    8   13    8 f  336.255   5.7681  1149.46   36.280  1176.56   44.379  1094.87   62.993  342.561   6.4776  329.950   9.5459 12.61151 11.53619 
1 1 1    8   13    9 o  330.716   4.5571  1096.78   30.140  1082.84   42.585  1110.78   42.665  328.605   6.4796  332.827   6.4095 -4.222107 9.114128 
1 1 1    8   13   10 o  168.290   2.8244  284.006   9.2883  285.682   11.945  281.444   14.772  168.941   3.5353  167.639   4.4058 1.302032 5.648841 
1 1 1    8   13   11 o   80.437   2.4344   63.475   3.8403   58.650   4.8957   71.194   6.1920   76.549   3.1978   84.325   3.6715 -7.776939 4.868836 
1 1 1    8   13   12 o  262.884   3.5437  690.304   18.264  680.383   23.522  705.367   28.982  260.576   4.5135  265.192   5.4643 -4.615692 7.087319 
1 1 1    8   13   13 o  207.556   4.0606  439.802   14.330  446.835   16.474  417.934   29.049  211.217   3.8997  203.895   7.1236 7.322418 8.121163 
1 1 1    8   13   14 o   92.285   3.2796   84.506   5.0640   83.812   5.7455   86.923   10.720   91.501   3.1396   93.069   5.7590 -1.568405 6.559237 
1 1 1    8   13   15 o  139.964   3.9762  196.233   11.130  196.233   11.130  ?   ?   139.964   3.9762  ?   ?       ?      ? 
1 1 1    8   13   16 o  126.927   3.3868  162.778   7.0210  163.705   7.9191  159.373   15.179  127.876   3.0964  125.979   6.0244 1.897835 6.773543 
1 1 1    8   13   17 o  134.849   2.4820  183.381   6.2162  185.562   7.5316  178.721   11.010  136.155   2.7658  133.542   4.1221 2.612854 4.964028 
1 1 1    8   13   18 o  188.093   4.1392  358.164   14.593  347.532   25.362  363.427   17.843  185.833   6.8238  190.353   4.6869 -4.519470 8.278400 
1 1 1    8   13   19 o  205.353   4.2520  425.270   16.404  419.409   28.502  428.173   20.060  204.116   6.9818  206.591   4.8551 -2.475037 8.503953 
1 1 1    8   13   20 o   78.887   3.7363   62.367   5.4092   62.720   9.8641   62.216   6.4685   78.988   6.2441   78.787   4.1050 0.2006836 7.472612 
1 1 1    8   13   21 o   61.460   6.3161   37.986   7.7638   37.986   7.7638  ?   ?    61.460   6.3161  ?   ?       ?      ? 
1 1 1    8   13   22 o   89.059   4.2096   0.0000   0.0000  ?   ?    79.532   7.4980  ?   ?    89.059   4.2096      ?      ? 
1 1 1    8   13   23 o  139.697   3.6814  199.712   9.7050  184.465   16.418  207.901   12.032  135.412   6.0623  143.983   4.1783 -8.570618 7.362750 
1 1 1    8   13   24 o  104.329   3.9736  109.398   8.2856  103.932   11.594  115.104   11.845  101.658   5.7025  107.000   5.5352 -5.341843 7.947130 
1 1 1    8   13   25 o  245.910   5.3135  611.015   26.133  609.318   36.948  612.715   36.967  245.565   7.5231  246.255   7.5059 -0.6894531 10.62710 
1 1 1    8   13   26 o  192.499   4.0122  374.017   14.633  375.696   18.036  370.783   25.028  193.357   4.6640  191.642   6.5298 1.715225 8.024393 
1 1 1    8   13   27 o  101.588   3.5028  104.140   6.7480  104.747   8.3286  102.980   11.513  102.125   4.0777  101.052   5.6965 1.073021 7.005536 
1 1 1    8   13   28 o   72.551   3.4280   52.413   4.8171   50.752   6.0525   55.283   7.9565   71.056   4.2590   74.046   5.3727 -2.990204 6.855999 
1 1 1    8   13   29 o  134.562   3.6166  184.023   9.2343  186.852   11.435  178.720   15.656  136.264   4.1960  132.861   5.8918 3.402985 7.233293 
1 1 1    8   13   30 o   17.374   4.7561   1.9980   2.3425   1.9380   3.1147   2.0761   3.5542   16.898   6.5088   17.850   6.9367 -0.9515877 9.512166 
1 1 1    8   13   31 o   20.265   4.8954   3.7206   2.3759   2.7898   3.1158   5.0137   3.6726   18.173   6.6115   22.357   7.2214 -4.184048 9.790834 
1 1 1    8   13   32 o   28.548   4.8451   8.7592   2.7143   9.1913   3.5721   8.1688   4.1753   29.439   6.2552   27.656   7.4008 1.783663 9.690177 
1 1 1    8   13   33 o  111.871   3.5571  128.493   7.5136  131.012   9.2719  123.675   12.823  113.812   4.0733  109.929   5.8326 3.882843 7.114121 
1 1 1    8   13   34 o   83.634   4.1506   70.828   6.9427   70.828   6.9427  ?   ?    83.634   4.1506  ?   ?       ?      ? 
1 1 1    8   13   35 o   29.499   6.1758   9.2977   3.5261   9.2977   3.5261  ?   ?    29.499   6.1758  ?   ?       ?      ? 
1 1 1    8   13   36 o   66.925   4.2828   45.530   5.7325   45.530   5.7325  ?   ?    66.925   4.2828  ?   ?       ?      ? 
1 1 1    8   13   37 f   37.542   5.2560   14.493   3.9464   14.493   3.9464  ?   ?    37.542   5.2560  ?   ?       ?      ? 
1 1 1    8   13   38 o   48.279   4.7098   23.944   4.5477   23.944   4.5477  ?   ?    48.279   4.7098  ?   ?       ?      ? 
1 1 1    8   13   39 o   96.953   6.5842   99.725   12.767   99.725   12.767  ?   ?    96.953   6.5842  ?   ?       ?      ? 
1 1 1    8   13   40 o   40.780   9.0245   19.289   7.1645   19.289   7.1645  ?   ?    40.780   9.0245  ?   ?       ?      ? 
1 1 1    8   13   41 o   39.669   5.2476   16.480   4.1634   16.480   4.1634  ?   ?    39.669   5.2476  ?   ?       ?      ? 
1 1 1    8   13   42 o   33.509   6.0371   12.373   3.8984   12.373   3.8984  ?   ?    33.509   6.0371  ?   ?       ?      ? 
1 1 1    8   13   43 o   21.474   8.0334   4.6437   4.6464   4.6437   4.6464  ?   ?    21.474   8.0334  ?   ?       ?      ? 
1 1 1    8   13   44 f   12.202   5.5888  -1.6621   3.1007  -1.6621   3.1007  ?   ?    12.202   5.5888  ?   ?       ?      ? 
1 1 1    8   13   45 f   21.753   5.5703   5.2331   3.1611   6.2582   4.1280   3.7797   4.9153   23.152   7.6597   20.353   8.0895 2.799515 11.14053 
1 1 1    8   13   46 o   31.700   5.6540   12.729   3.6288   14.726   4.8978   10.299   5.4032   35.140   7.2168   28.260   8.7056 6.880144 11.30793 
1 1 1    8   13   47 o   23.070   8.0238   0.0000   0.0000  ?   ?    6.5443   4.5440  ?   ?    23.070   8.0238      ?      ? 
1 1 1    8   13   48 o   15.448   4.5193   1.3043   2.4509   3.1526   2.8781  -3.5721   4.6749   17.290   6.3481   13.607   6.4340 3.683125 9.038514 
1 1 1    8   13   49 o   35.359   5.1178   15.551   3.3902   15.274   4.1840   16.081   5.7848   36.419   5.7443   34.299   8.4718 2.119705 10.23562 
1 1 1    8   13   50 o   25.752   5.2112   8.8063   2.7923   8.8884   3.5825   8.6792   4.4571   26.446   6.7496   25.057   7.9416 1.388489 10.42236 
1 1 1    8   13   51 o   27.680   4.8007   10.528   3.0022   14.803   3.9691   4.8102   4.5899   35.649   5.5669   19.712   7.8227 15.93708 9.601314 
1 1 1    8   14    0 o  219.106   3.5030  481.166   21.684  481.166   21.684  481.166   21.684  219.106   4.9540  219.106   4.9540 -0.000000 0.000000 
1 1 1    8   14    1 o  394.837   5.2023  1564.21   41.077  1536.35   58.078  1592.10   58.105  391.307   7.4210  398.367   7.2928 -7.060059 10.40469 
1 1 1    8   14    2 o  279.684   4.0565  783.808   22.691  779.566   32.083  788.053   32.096  278.925   5.7512  280.442   5.7224 -1.517059 8.113062 
1 1 1    8   14    3 o  286.769   4.1159  824.109   23.605  832.755   33.365  815.444   33.401  288.279   5.7869  285.260   5.8544 3.019012 8.231847 
1 1 1    8   14    4 o  244.988   3.7275  601.253   18.261  587.182   25.777  615.428   25.872  242.107   5.3235  247.870   5.2188 -5.763123 7.454914 
1 1 1    8   14    5 o  106.772   2.7814  113.922   5.9321  106.197   8.2217  122.310   8.5674  103.001   3.9911  110.543   3.8752 -7.541344 5.562857 
1 1 1    8   14    6 f  264.935   3.9284  703.512   20.800  670.865   29.348  736.461   29.484  258.747   5.6713  271.124   5.4373 -12.37729 7.856709 
1 1 1    8   14    7 o  184.955   3.2151  342.594   11.890  333.000   16.784  352.260   16.846  182.352   4.6022  187.558   4.4909 -5.205811 6.430232 
1 1 1    8   14    8 o  211.205   3.4327  447.228   14.475  415.495   20.406  479.369   20.537  203.646   5.0102  218.765   4.6939 -15.11902 6.865427 
1 1 1    8   14    9 o  207.040   3.1154  429.829   12.618  431.601   16.254  427.143   20.018  207.614   3.9144  206.467   4.8477 1.147064 6.230755 
1 1 1    8   14   10 o  154.919   2.7167  237.561   8.2576  226.836   10.585  254.235   13.199  150.521   3.5161  159.316   4.1423 -8.794769 5.433431 
1 1 1    8   14   11 o   94.102   3.3021   87.944   5.2094   87.281   5.9163   90.234   10.990   93.376   3.1680   94.828   5.7949 -1.452293 6.604277 
1 1 1    8   14   12 o  129.229   3.3828  165.896   7.4509  164.542   8.5219  170.290   15.352  128.199   3.3237  130.258   5.8930 -2.058441 6.765687 
1 1 1    8   14   13 o  117.045   3.4033  138.665   6.6855  139.807   7.6265  134.873   13.894  118.175   3.2268  115.914   5.9932 2.260345 6.806646 
1 1 1    8   14   14 o  394.911   6.2691  1596.49   42.362  1619.42   48.837  1526.81   85.137  401.612   6.0801  388.211   10.965 13.40137 12.53813 
1 1 1    8   14   15 o   55.290   3.3394   30.610   3.6927   30.610   3.6927  ?   ?    55.290   3.3394  ?   ?       ?      ? 
1 1 1    8   14   16 o  167.110   3.7424  279.296   11.780  277.420   14.391  283.104   20.508  166.361   4.3253  167.859   6.1086 -1.497543 7.484868 
1 1 1    8   14   17 o  307.192   4.3732  948.635   26.866  956.256   37.892  940.931   38.098  308.443   6.1425  305.940   6.2264 2.503052 8.746309 
1 1 1    8   14   18 o  182.239   3.1693  332.867   11.532  330.385   15.832  335.672   16.831  181.529   4.3608  182.949   4.6001 -1.419891 6.338561 
1 1 1    8   14   19 o  156.851   4.3982   0.0000   0.0000  ?   ?   246.666   13.797  ?   ?   156.851   4.3982      ?      ? 
1 1 1    8   14   20 o  203.827   7.0151   0.0000   0.0000  ?   ?   418.302   28.597  ?   ?   203.827   7.0151      ?      ? 
1 1 1    8   14   21 o  182.986   6.8405   0.0000   0.0000  ?   ?   337.214   25.034  ?   ?   182.986   6.8405      ?      ? 
1 1 1    8   14   22 o  360.311   5.9845  1316.51   40.684  1303.11   70.107  1323.30   49.955  358.234   9.7851  362.388   6.8925 -4.154327 11.96894 
1 1 1    8   14   23 o  111.173   3.4520  123.473   7.3833  121.841   9.2257  126.380   12.314  110.216   4.1853  112.129   5.4908 -1.913338 6.904039 
1 1 1    8   14   24 o  144.401   3.6163  208.297   9.9781  205.475   12.361  213.577   16.906  143.103   4.3188  145.700   5.8015 -2.596985 7.232583 
1 1 1    8   14   25 o   80.660   3.5189   65.115   5.3884   64.515   6.6329   66.279   9.2403   80.180   4.1362   81.141   5.6940 -0.9610825 7.037771 
1 1 1    8   14   26 o   35.162   4.6733   12.958   3.1146   13.703   3.9871   11.793   4.9887   36.881   5.4053   33.444   7.6250 3.437702 9.346514 
1 1 1    8   14   27 o  159.844   3.7870  258.732   11.458  261.377   14.132  253.656   19.575  161.248   4.3821  158.440   6.1775 2.808075 7.573956 
1 1 1    8   14   28 o   78.059   3.4493   62.095   5.1737   64.042   6.5314   58.816   8.4763   79.809   4.0919   76.309   5.5539 3.500122 6.898545 
1 1 1    8   14   29 o   13.886   4.2836  -0.5966   2.2365  -0.8281   3.0749  -0.3366   3.2587   13.416   5.9098   14.357   6.2024 -0.9403677 8.567163 
1 1 1    8   14   30 f   57.142   3.7150   34.147   4.0679   37.790   5.2457   28.650   6.4429   61.213   4.2848   53.072   6.0700 8.140755 7.429943 
1 1 1    8   14   31 o  168.774   3.8613  288.864   12.371  287.280   15.250  291.912   21.156  168.533   4.5244  169.016   6.2585 -0.4831238 7.722632 
1 1 1    8   14   32 o   22.568   4.9293   5.2955   2.5054   6.4958   3.3175   3.7022   3.8223   24.717   6.5890   20.420   7.3332 4.297131 9.858562 
1 1 1    8   14   33 o   67.928   3.4677   46.881   4.5617   46.687   5.7691   47.204   7.4514   67.885   4.2491   67.970   5.4814 -0.8476257E-01 6.935451 
1 1 1    8   14   34 o   17.122   4.6992   1.9002   2.3103   1.1563   3.1211   2.8020   3.4362   15.709   6.3664   18.535   6.9136 -2.826674 9.398314 
1 1 1    8   14   35 o   85.015   4.1174   73.337   7.0008   73.337   7.0008  ?   ?    85.015   4.1174  ?   ?       ?      ? 
1 1 1    8   14   36 o   20.740   6.8397   4.3452   3.2914   4.3452   3.2914  ?   ?    20.740   6.8397  ?   ?       ?      ? 
1 1 1    8   14   37 o   43.481   5.2227   19.497   4.5418   19.497   4.5418  ?   ?    43.481   5.2227  ?   ?       ?      ? 
1 1 1    8   14   38 o   68.119   4.3077   47.503   5.8687   47.503   5.8687  ?   ?    68.119   4.3077  ?   ?       ?      ? 
1 1 1    8   14   39 o   30.331   10.269   10.447   7.4189   10.447   7.4189  ?   ?    30.331   10.269  ?   ?       ?      ? 
1 1 1    8   14   40 o   16.627   7.6192  -2.8992   5.7703  -2.8992   5.7703  ?   ?    16.627   7.6192  ?   ?       ?      ? 
1 1 1    8   14   41 o   16.982   6.6080   2.2322   3.2276   2.2322   3.2276  ?   ?    16.982   6.6080  ?   ?       ?      ? 
1 1 1    8   14   42 o   76.971   4.2433   61.590   6.5321   61.590   6.5321  ?   ?    76.971   4.2433  ?   ?       ?      ? 
1 1 1    8   14   43 o   41.060   6.5687   18.549   5.3942   18.549   5.3942  ?   ?    41.060   6.5687  ?   ?       ?      ? 
1 1 1    8   14   44 o   56.510   6.0505   35.052   6.8383   35.052   6.8383  ?   ?    56.510   6.0505  ?   ?       ?      ? 
1 1 1    8   14   45 o   50.362   6.2237   28.239   6.2687   28.239   6.2687  ?   ?    50.362   6.2237  ?   ?       ?      ? 
1 1 1    8   14   46 o   20.941   5.3479   4.9039   2.7936   4.6575   3.4870   5.3454   4.6680   20.232   7.0296   21.650   8.0613 -1.418068 10.69585 
1 1 1    8   14   47 o   21.394   6.0026   4.0543   3.5834   8.2291   6.5282   2.2539   4.2870   25.116   9.4933   17.673   7.3486 7.443235 12.00524 
1 1 1    8   14   48 o   22.732   5.2935   6.6032   2.8257   7.4299   3.6531   5.3718   4.4583   24.370   7.0777   21.093   7.8734 3.277790 10.58700 
1 1 1    8   14   49 o   20.031   6.4645  -0.2615   4.1800   11.503   10.341  -2.5589   4.5700   26.222   11.181   13.840   6.4923 12.38153 12.92897 
1 1 1    8   14   50 o   25.559   5.7382   9.3976   3.2853   9.6972   4.1253   8.8781   5.4321   26.816   7.4369   24.302   8.7406 2.514397 11.47632 
1 1 1    8   14   51 o   19.500   4.9618   3.6398   2.9273  -1.2549   4.0572   8.9546   4.2278   13.587   6.2904   25.413   7.6751 -11.82639 9.923545 
1 1 1    8   15    0 o  350.761   4.7759  1233.48   47.342  1233.48   47.342  1233.48   47.342  350.761   6.7541  350.761   6.7541 -0.000000 0.000000 
1 1 1    8   15    1 o  226.135   3.5697  512.210   16.144  517.139   22.832  507.281   22.830  227.224   5.0241  225.045   5.0723 2.179688 7.139315 
1 1 1    8   15    2 o  379.982   5.0611  1448.89   38.451  1489.57   54.394  1408.26   54.362  385.331   7.0581  374.633   7.2554 10.69754 10.12214 
1 1 1    8   15    3 o  214.272   3.4713  459.877   14.874  449.304   20.997  470.526   21.072  211.796   4.9569  216.747   4.8609 -4.950775 6.942611 
1 1 1    8   15    4 o  150.678   3.0123  227.345   9.0762  222.021   12.824  232.688   12.847  148.909   4.3060  152.448   4.2136 -3.539520 6.024673 
1 1 1    8   15    5 o  251.089   3.7943  631.800   19.054  627.456   26.957  636.138   26.934  250.225   5.3867  251.954   5.3451 -1.729294 7.588559 
1 1 1    8   15    6 o  281.960   4.0767  797.137   22.989  803.576   32.509  790.696   32.513  283.102   5.7417  280.818   5.7890 2.284058 8.153458 
1 1 1    8   15    7 o  153.715   3.0373  236.671   9.3372  237.014   13.152  236.321   13.258  153.829   4.2748  153.601   4.3159 0.2276001 6.074583 
1 1 1    8   15    8 o  147.337   3.7139  219.384   10.230  222.622   12.478  212.743   17.869  149.080   4.1849  145.594   6.1367 3.485886 7.427781 
1 1 1    8   15    9 o  187.131   4.0225  350.648   14.121  349.361   17.195  353.312   24.744  186.711   4.6048  187.551   6.5967 -0.8403320 8.044966 
1 1 1    8   15   10 o   48.161   4.1764   24.122   3.8049   26.319   4.8035   20.423   6.2335   51.243   4.6870   45.079   6.9139 6.163826 8.352801 
1 1 1    8   15   11 o   92.950   3.2746   83.993   5.1860   81.741   5.9048   91.592   10.846   90.360   3.2674   95.541   5.6760 -5.181335 6.549234 
1 1 1    8   15   12 o  256.371   4.5730  670.619   20.013  680.570   23.043  640.073   40.374  260.606   4.4211  252.136   8.0064 8.470016 9.145961 
1 1 1    8   15   13 o  124.765   3.4029  158.615   7.2273  161.008   8.3104  151.189   14.641  126.813   3.2766  122.717   5.9652 4.096085 6.805859 
1 1 1    8   15   14 o  256.119   3.8267  658.158   19.600  646.244   27.546  670.375   27.895  253.769   5.4274  258.469   5.3962 -4.699707 7.653438 
1 1 1    8   15   15 o   40.715   3.8340   16.569   3.1153   17.926   4.5819   15.402   4.2485   42.259   5.4212   39.171   5.4229 3.087784 7.667967 
1 1 1    8   15   16 o  201.412   4.6601  407.975   18.769  398.567   26.334  417.690   26.759  199.048   6.6150  203.776   6.5658 -4.728043 9.320271 
1 1 1    8   15   17 o   78.238   3.2460   61.182   5.0003   62.545   7.8283   60.243   6.4989   78.953   4.9576   77.523   4.1916 1.429718 6.492079 
1 1 1    8   15   18 o  145.079   3.5324  211.649   9.8638  209.491   16.299  212.896   12.390  144.427   5.6427  145.732   4.2510 -1.304092 7.064805 
1 1 1    8   15   19 o   22.099   4.0765   4.3640   1.6697   3.4140   1.9407   7.0704   3.2755   18.198   5.1186   26.000   6.3460 -7.801792 8.153030 
1 1 1    8   15   20 o  283.994   8.3441  814.945   47.393  814.945   47.393  ?   ?   283.994   8.3441  ?   ?       ?      ? 
1 1 1    8   15   21 o  354.573   6.9303  1277.04   49.125  1245.16   69.828  1308.28   69.125  350.095   9.9727  359.052   9.6260 -8.956635 13.86061 
1 1 1    8   15   22 o  154.186   3.6614  232.554   10.855  217.468   13.414  261.181   18.478  147.210   4.5562  161.163   5.7328 -13.95377 7.322801 
1 1 1    8   15   23 o   54.884   3.7030   29.645   3.9886   27.257   5.0899   33.445   6.4204   52.097   4.8850   57.671   5.5664 -5.574478 7.405949 
1 1 1    8   15   24 o   73.401   3.5157   54.174   5.0205   54.295   6.4023   53.980   8.0906   73.549   4.3524   73.253   5.5223 0.2958374 7.031319 
1 1 1    8   15   25 o   61.577   3.7993   38.318   4.4957   38.680   5.6417   37.688   7.4414   62.038   4.5470   61.115   6.0880 0.9223900 7.598624 
1 1 1    8   15   26 o   23.876   5.2646   5.6612   2.7847   4.8008   3.7580   6.7090   4.1471   22.221   7.3084   25.532   7.5796 -3.310783 10.52910 
1 1 1    8   15   27 o  245.711   4.6196  609.110   21.521  603.983   26.469  619.108   36.964  244.683   5.4089  246.739   7.4905 -2.055984 9.239282 
1 1 1    8   15   28 o  166.123   3.7996  277.856   12.010  275.408   14.828  282.526   20.481  165.333   4.4842  166.914   6.1352 -1.580460 7.599192 
1 1 1    8   15   29 o  120.909   3.5027  149.962   8.0403  155.284   10.019  140.337   13.475  124.180   4.0342  117.639   5.7272 6.541359 7.005439 
1 1 1    8   15   30 o   61.259   3.7498   38.304   4.4616   39.056   5.7034   37.116   7.1622   62.151   4.5883   60.366   5.9323 1.785221 7.499598 
1 1 1    8   15   31 o   39.129   4.6863   16.263   3.4625   17.413   4.4818   14.560   5.4535   41.371   5.4166   36.886   7.6491 4.485195 9.372697 
1 1 1    8   15   32 o   44.520   4.2730   20.733   3.6755   22.197   4.7384   18.521   5.8238   46.696   5.0737   42.344   6.8768 4.352451 8.545925 
1 1 1    8   15   33 o   81.421   3.5573   69.632   5.5527   76.829   7.1593   58.766   8.7964   87.115   4.1091   75.728   5.8079 11.38642 7.114513 
1 1 1    8   15   34 o   78.523   3.6690   65.202   5.4435   70.794   6.8627   55.716   8.9391   83.545   4.1072   73.501   6.0809 10.04333 7.338000 
1 1 1    8   15   35 o   34.267   6.5552   12.558   4.3322   12.558   4.3322  ?   ?    34.267   6.5552  ?   ?       ?      ? 
1 1 1    8   15   36 o   39.751   5.6155   16.307   4.4644   16.307   4.4644  ?   ?    39.751   5.6155  ?   ?       ?      ? 
1 1 1    8   15   37 o   75.090   4.4270   57.738   6.6485   57.738   6.6485  ?   ?    75.090   4.4270  ?   ?       ?      ? 
1 1 1    8   15   38 o   37.121   9.5395   16.071   7.1197   16.071   7.1197  ?   ?    37.121   9.5395  ?   ?       ?      ? 
1 1 1    8   15   40 o   33.137   9.9478   13.215   7.1165   13.215   7.1165  ?   ?    33.137   9.9478  ?   ?       ?      ? 
1 1 1    8   15   41 o   28.649   8.6726   9.7314   5.3939   9.7314   5.3939  ?   ?    28.649   8.6726  ?   ?       ?      ? 
1 1 1    8   15   42 o   30.779   9.4844   11.790   6.4127   11.790   6.4127  ?   ?    30.779   9.4844  ?   ?       ?      ? 
1 1 1    8   15   43 o   18.860   7.8210   2.2896   4.8352   2.2896   4.8352  ?   ?    18.860   7.8210  ?   ?       ?      ? 
1 1 1    8   15   44 o   13.661   6.1933  -1.2580   3.6455  -1.2580   3.6455  ?   ?    13.661   6.1933  ?   ?       ?      ? 
1 1 1    8   15   45 o   23.629   7.5850   6.7114   4.0563   6.7114   4.0563  ?   ?    23.629   7.5850  ?   ?       ?      ? 
1 1 1    8   15   46 o   17.637   8.0617  -1.0227   6.4156  -1.0227   6.4156  ?   ?    17.637   8.0617  ?   ?       ?      ? 
1 1 1    8   15   47 o   47.277   4.4403   26.091   4.0020   27.966   5.1177   23.140   6.4208   50.559   5.0611   43.995   7.2972 6.563976 8.880547 
1 1 1    8   15   48 o   21.722   5.3931   5.9275   2.9030   5.0209   3.9223   7.0258   4.3170   20.312   7.4152   23.133   7.8331 -2.821655 10.78620 
1 1 1    8   15   49 o   15.805   4.8701   1.1308   2.8016   1.4079   3.4413   0.5861   4.8246   15.311   6.4862   16.298   7.2665 -0.9862375 9.740202 
1 1 1    8   15   50 o   16.855   4.9076   2.6586   2.7055   3.6357   3.6522   1.4703   4.0275   17.898   7.0160   15.811   6.8639 2.087194 9.815195 
1 1 1    8   15   51 f   17.600   7.6552   2.8019   5.0277   2.8019   5.0277  ?   ?    17.600   7.6552  ?   ?       ?      ? 
1 1 1    8   16    0 o   44.720   3.4763   20.734   4.3043   20.734   4.3043   20.734   4.3043   44.720   4.9162   44.720   4.9162 -0.000000 0.000000 
1 1 1    8   16    1 o  241.749   4.5599  585.139   20.752  582.627   25.353  590.237   36.126  241.103   5.2576  242.395   7.4518 -1.292480 9.119873 
1 1 1    8   16    2 o  277.930   5.1017  789.648   26.462  816.177   32.394  736.445   45.876  285.302   5.6772  270.558   8.4780 14.74326 10.20330 
1 1 1    8   16    3 o  263.848   4.7043  688.394   23.505  667.373   28.713  731.091   40.923  257.987   5.5649  269.710   7.5864 -11.72299 9.408587 
1 1 1    8   16    4 o  108.240   3.4139  115.969   6.9803  113.142   8.5164  121.756   12.184  106.290   4.0062  110.189   5.5289 -3.898994 6.827732 
1 1 1    8   16    5 o  163.836   3.8655  270.532   11.874  273.096   14.499  265.312   20.688  165.104   4.3910  162.568   6.3630 2.535141 7.730984 
1 1 1    8   16    6 o   93.015   3.5627   86.982   6.1322   87.385   7.3937   86.094   10.976   93.407   3.9578   92.624   5.9250 0.7821884 7.125308 
1 1 1    8   16    7 o  183.122   4.0472  338.960   13.844  343.578   16.867  329.427   24.234  185.161   4.5547  181.084   6.6913 4.076645 8.094368 
1 1 1    8   16    8 o  299.428   6.0496  903.385   36.227  893.916   51.017  913.015   51.451  297.843   8.5645  301.013   8.5463 -3.169891 12.09913 
1 1 1    8   16    9 o  118.922   4.1474  141.120   9.7703  115.848   13.309  170.662   14.389  107.415   6.1950  130.428   5.5160 -23.01316 8.294868 
1 1 1    8   16   10 o  166.415   4.4944  277.970   14.951  273.513   20.743  282.787   21.568  165.036   6.2844  167.795   6.4269 -2.758392 8.988806 
1 1 1    8   16   11 o  173.063   3.7858  296.630   12.428  312.372   21.524  288.757   15.221  176.383   6.1014  169.743   4.4836 6.640564 7.571679 
1 1 1    8   16   12 o  206.877   3.4319  429.048   14.197  416.904   19.934  441.548   20.223  203.903   4.8882  209.851   4.8185 -5.948196 6.863801 
1 1 1    8   16   13 o  164.748   3.7986  275.668   11.834  262.073   20.102  282.879   14.640  161.502   6.2235  167.994   4.3573 -6.491470 7.597210 
1 1 1    8   16   14 f  357.606   5.9027  1283.51   39.992  1312.71   68.919  1268.68   49.104  360.145   9.5682  355.067   6.9148 5.078156 11.80533 
1 1 1    8   16   15 o   91.986   3.3757   84.128   6.0869   88.574   9.7260   81.266   7.8041   93.941   5.1766   90.032   4.3341 3.909531 6.751436 
1 1 1    8   16   16 o  177.917   3.7900  315.046   12.811  309.189   15.746  326.513   22.032  175.597   4.4836  180.238   6.1118 -4.640869 7.580024 
1 1 1    8   16   17 f  254.008   5.3650  650.240   27.253  651.512   38.321  648.938   38.766  254.273   7.5353  253.743   7.6388 0.5295258 10.73000 
1 1 1    8   16   18 o  204.540   3.9350  422.724   13.947  425.338   16.138  415.013   27.723  206.018   3.9167  203.062   6.8262 2.955673 7.870072 
1 1 1    8   16   19 o  242.852   4.4325  591.507   21.529  591.507   21.529  ?   ?   242.852   4.4325  ?   ?       ?      ? 
1 1 1    8   16   20 o  207.731   5.1651  433.359   21.459  433.359   21.459  ?   ?   207.731   5.1651  ?   ?       ?      ? 
1 1 1    8   16   21 o   87.728   3.0015   77.088   5.2515   75.825   7.1368   78.579   7.7552   86.954   4.1037   88.502   4.3814 -1.547554 6.003081 
1 1 1    8   16   22 o  161.522   3.1847  261.804   10.287  256.759   14.464  266.968   14.633  159.946   4.5216  163.099   4.4859 -3.153503 6.369320 
1 1 1    8   16   23 o  215.487   3.5487  466.723   15.280  442.489   21.539  491.277   21.681  209.831   5.1325  221.144   4.9019 -11.31363 7.097303 
1 1 1    8   16   24 o  231.365   4.4454  535.022   19.568  523.644   24.082  557.134   33.571  228.091   5.2791  234.638   7.1538 -6.546875 8.890772 
1 1 1    8   16   25 o   66.147   3.4993   43.270   4.5255   40.636   5.7454   47.577   7.3454   63.576   4.5185   68.719   5.3445 -5.142971 6.998643 
1 1 1    8   16   26 o   34.230   4.6144   12.701   2.9569   14.504   3.7737   9.8335   4.7590   37.950   4.9720   30.510   7.7749 7.439775 9.228741 
1 1 1    8   16   27 o  145.716   3.5904  211.139   10.044  203.509   12.455  225.331   16.986  142.174   4.3802  149.257   5.6901 -7.082596 7.180759 
1 1 1    8   16   28 o  100.488   3.4374  102.807   6.5365  104.687   8.0779   99.240   11.125  101.991   3.9601   98.984   5.6196 3.006950 6.874735 
1 1 1    8   16   29 o  112.253   3.5380  130.734   7.5450  138.932   9.4885  116.634   12.443  117.397   4.0412  107.108   5.8085 10.28873 7.075997 
1 1 1    8   16   30 o  106.814   3.5150  116.034   7.2199  116.935   9.0677  114.473   11.933  107.591   4.2140  106.036   5.6270 1.555305 7.029999 
1 1 1    8   16   31 o   38.895   4.6618   15.858   3.4822   16.230   4.5680   15.343   5.3801   39.864   5.7295   37.925   7.3556 1.939636 9.323694 
1 1 1    8   16   32 o  106.882   3.5747  117.537   7.2879  120.520   9.1084  112.231   12.150  109.095   4.1745  104.669   5.8041 4.425453 7.149411 
1 1 1    8   16   33 o   26.484   5.3786   7.3334   3.0131   5.7311   4.0194   9.3889   4.5524   23.557   7.5492   29.410   7.6632 -5.853716 10.75714 
1 1 1    8   16   34 o   36.311   6.0120   13.600   4.3661   13.600   4.3661  ?   ?    36.311   6.0120  ?   ?       ?      ? 
1 1 1    8   16   35 o   55.740   4.7735   31.741   5.3215   31.741   5.3215  ?   ?    55.740   4.7735  ?   ?       ?      ? 
1 1 1    8   16   36 o   58.375   3.8175   35.155   4.3438   34.927   5.5515   35.516   6.9755   58.343   4.7576   58.408   5.9714 -0.6428909E-01 7.634966 
1 1 1    8   16   37 o   29.025   5.0012   9.3636   2.9628   12.605   4.1797   6.0902   4.2004   34.155   6.3560   23.894   7.7234 10.26098 10.00246 
1 1 1    8   16   38 o   37.210   10.427   16.537   8.0682   16.537   8.0682  ?   ?    37.210   10.427  ?   ?       ?      ? 
1 1 1    8   16   40 o   80.284   6.0606   68.794   9.7315   68.794   9.7315  ?   ?    80.284   6.0606  ?   ?       ?      ? 
1 1 1    8   16   41 f   40.934   7.9470   19.465   6.2738   19.465   6.2738  ?   ?    40.934   7.9470  ?   ?       ?      ? 
1 1 1    8   16   42 o   51.416   5.1058   28.020   5.2504   28.020   5.2504  ?   ?    51.416   5.1058  ?   ?       ?      ? 
1 1 1    8   16   43 o   30.514   7.2711   10.971   4.3805   10.971   4.3805  ?   ?    30.514   7.2711  ?   ?       ?      ? 
1 1 1    8   16   44 f   35.065   8.5001   15.285   5.9076   15.285   5.9076  ?   ?    35.065   8.5001  ?   ?       ?      ? 
1 1 1    8   16   45 o   54.599   5.0436   32.288   5.5075   32.288   5.5075  ?   ?    54.599   5.0436  ?   ?       ?      ? 
1 1 1    8   16   46 o   46.914   10.152   30.410   9.2563   30.410   9.2563  ?   ?    46.914   10.152  ?   ?       ?      ? 
1 1 1    8   16   47 o   45.136   5.7440   23.032   5.1852   23.032   5.1852  ?   ?    45.136   5.7440  ?   ?       ?      ? 
1 1 1    8   16   48 o   22.547   7.5391   6.5876   3.9990   6.5876   3.9990  ?   ?    22.547   7.5391  ?   ?       ?      ? 
1 1 1    8   16   49 o   17.084   5.1665   1.9483   3.0193   0.6666   3.7664   4.2532   5.0508   14.802   6.5277   19.367   8.0099 -4.565129 10.33295 
1 1 1    8   16   50 o   27.820   5.8393   11.045   3.4898   10.038   4.8341   12.141   5.0432   26.433   8.2529   29.207   8.2630 -2.774191 11.67851 
1 1 1    8   17    0 o   79.182   4.5780   64.078   10.120   64.078   10.120   64.078   10.120   79.182   6.4742   79.182   6.4742 -0.000000 0.000000 
1 1 1    8   17    1 o   31.072   6.5477   10.020   4.4500   11.991   5.7669   7.1188   6.9961   33.844   8.5196   28.300   9.9452 5.543749 13.09546 
1 1 1    8   17    2 o   21.114   6.0636   1.7988   4.0011   3.1351   5.0616  -0.4269   6.5326   21.637   8.3061   20.590   8.8361 1.047352 12.12720 
1 1 1    8   17    3 o  216.801   4.9987  472.343   21.666  454.545   30.407  490.700   30.880  212.640   7.1498  220.961   6.9876 -8.320984 9.997308 
1 1 1    8   17    4 o  327.490   6.4777  1082.06   42.419  1104.80   59.894  1059.17   60.085  330.978   9.0480  324.002   9.2723 6.975494 12.95541 
1 1 1    8   17    5 o  148.047   3.7905  221.805   10.465  225.404   12.740  214.338   18.350  149.993   4.2470  146.101   6.2797 3.891953 7.581019 
1 1 1    8   17    6 o  170.391   3.8873  288.099   12.389  282.512   14.989  300.144   22.010  167.905   4.4635  172.878   6.3656 -4.973114 7.774566 
1 1 1    8   17    7 o  159.078   4.4129  254.286   14.029  260.667   19.625  247.617   20.062  161.136   6.0896  157.020   6.3884 4.116043 8.825793 
1 1 1    8   17    8 o   87.762   2.8764   77.032   5.0447   73.513   6.9755   80.890   7.3043   85.664   4.0714   89.860   4.0643 -4.195450 5.752813 
1 1 1    8   17    9 o   73.560   2.9302   54.421   4.2766   46.190   6.0085   62.874   6.0884   67.890   4.4251   79.229   3.8423 -11.33882 5.860447 
1 1 1    8   17   10 o   34.965   5.2267   11.793   3.3522   15.920   6.0447   9.9605   4.0285   39.049   8.0153   30.880   6.7104 8.169147 10.45347 
1 1 1    8   17   11 o   90.661   3.5655   83.160   6.0488   80.400   10.539   84.517   7.3865   89.479   5.8890   91.843   4.0213 -2.364578 7.131015 
1 1 1    8   17   12 o  112.503   4.0568  126.851   9.1037  130.436   13.449  123.819   12.368  113.954   5.9012  111.053   5.5684 2.900864 8.113665 
1 1 1    8   17   13 o  161.475   3.7802  264.777   11.523  271.258   14.224  252.401   19.656  164.491   4.3236  158.459   6.2021 6.031693 7.560415 
1 1 1    8   17   14 o  110.042   3.3052  117.188   6.9954  107.027   8.6185  136.807   11.976  103.330   4.1704  116.754   5.1288 -13.42345 6.610365 
1 1 1    8   17   15 o   62.182   3.4698   38.197   4.1377   36.780   5.1218   40.859   7.0207   60.573   4.2278   63.790   5.5029 -3.217487 6.939510 
1 1 1    8   17   16 o  184.389   3.6124  333.524   11.658  325.659   13.462  357.119   23.317  180.290   3.7333  188.488   6.1854 -8.197617 7.224713 
1 1 1    8   17   17 o  341.123   5.7251  1183.42   36.649  1201.28   44.875  1147.65   63.505  345.573   6.4929  336.673   9.4313 8.900299 11.45020 
1 1 1    8   17   18 f  224.931   3.5552  508.142   15.983  517.166   22.328  498.659   22.889  226.998   4.9180  222.863   5.1352 4.135391 7.110345 
1 1 1    8   17   19 o  250.367   4.6559  619.016   21.850  597.429   26.403  665.938   38.925  243.853   5.4136  256.882   7.5764 -13.02867 9.311772 
1 1 1    8   17   20 o   91.782   2.8378   84.132   5.1945   80.239   7.0332   88.804   7.7051   89.460   3.9309   94.103   4.0939 -4.643074 5.675605 
1 1 1    8   17   21 o   93.983   2.4217   85.978   4.3885   79.627   5.4352   97.873   7.4384   89.160   3.0480   98.806   3.7641 -9.646233 4.843439 
1 1 1    8   17   22 o   69.133   3.1416   47.910   4.3385   51.400   6.2477   44.661   6.0292   71.566   4.3650   66.701   4.5196 4.864487 6.283280 
1 1 1    8   17   23 o   26.116   4.7510   6.9355   2.6560   3.4746   3.6645   10.765   3.8550   20.094   7.1838   32.139   6.2192 -12.04567 9.501918 
1 1 1    8   17   24 f   97.633   3.4946   95.688   6.5576   95.066   8.1974   96.794   10.928   97.277   4.2134   97.988   5.5763 -0.7108917 6.989127 
1 1 1    8   17   25 o  113.973   3.4611  129.981   7.5902  127.917   9.4810  133.665   12.666  112.821   4.2018  115.125   5.5011 -2.304237 6.922228 
1 1 1    8   17   26 o   76.502   3.4815   60.089   5.1396   63.651   6.5816   54.522   8.2279   79.553   4.1366   73.451   5.6009 6.101135 6.962902 
1 1 1    8   17   27 o   90.933   3.4455   85.093   5.9342   88.940   7.3968   78.145   9.9403   94.020   3.9336   87.845   5.6579 6.175766 6.890958 
1 1 1    8   17   28 o  101.517   3.4012  104.417   6.5865  105.010   8.1845  103.326   11.096  102.093   4.0084  100.941   5.4961 1.151558 6.802487 
1 1 1    8   17   29 o   75.281   3.5784   57.174   5.2450   56.177   6.6679   58.792   8.4946   74.540   4.4727   76.022   5.5870 -1.482063 7.156776 
1 1 1    8   17   30 o   99.110   3.5058  100.758   6.7259  104.209   8.5896   95.289   10.814  101.527   4.2302   96.693   5.5917 4.833672 7.011534 
1 1 1    8   17   31 o   87.259   3.4539   77.736   5.8082   78.565   7.3229   76.329   9.5371   88.092   4.1564   86.425   5.5175 1.666222 6.907891 
1 1 1    8   17   32 o   77.919   3.6092   62.200   5.4708   63.234   7.0072   60.587   8.7554   78.935   4.4386   76.903   5.6924 2.031837 7.218365 
1 1 1    8   17   33 o   59.714   4.5500   36.289   5.4339   36.289   5.4339  ?   ?    59.714   4.5500  ?   ?       ?      ? 
1 1 1    8   17   34 o   80.685   4.3791   66.240   7.0665   66.240   7.0665  ?   ?    80.685   4.3791  ?   ?       ?      ? 
1 1 1    8   17   35 o   27.718   7.4204   8.4078   4.1965   8.4078   4.1965  ?   ?    27.718   7.4204  ?   ?       ?      ? 
1 1 1    8   17   36 o   14.015   4.4194  -1.5206   2.3627   0.6259   4.1551  -2.5463   2.8722   16.853   7.1327   11.177   5.2200 5.676105 8.838737 
1 1 1    8   17   37 o   43.575   6.6040   0.0000   0.0000  ?   ?    20.148   5.7553  ?   ?    43.575   6.6040      ?      ? 
1 1 1    8   17   40 o   15.898   6.8426   0.3782   3.9378   0.3782   3.9378  ?   ?    15.898   6.8426  ?   ?       ?      ? 
1 1 1    8   17   41 o   47.781   5.4546   24.376   5.2125   24.376   5.2125  ?   ?    47.781   5.4546  ?   ?       ?      ? 
1 1 1    8   17   42 o   30.008   7.5537   10.645   4.5335   10.645   4.5335  ?   ?    30.008   7.5537  ?   ?       ?      ? 
1 1 1    8   17   43 o   29.563   7.3830   10.359   4.3569   10.359   4.3569  ?   ?    29.563   7.3830  ?   ?       ?      ? 
1 1 1    8   17   44 o   48.864   7.3155   27.793   7.1493   27.793   7.1493  ?   ?    48.864   7.3155  ?   ?       ?      ? 
1 1 1    8   17   45 o   34.280   10.584   17.192   7.9802   17.192   7.9802  ?   ?    34.280   10.584  ?   ?       ?      ? 
1 1 1    8   17   46 o   16.046   6.8090   1.3162   3.8030   1.3162   3.8030  ?   ?    16.046   6.8090  ?   ?       ?      ? 
1 1 1    8   17   47 o   15.451   6.5524   1.3697   3.5183   1.3697   3.5183  ?   ?    15.451   6.5524  ?   ?       ?      ? 
1 1 1    8   17   48 o   35.021   7.0784   15.234   4.7843   15.234   4.7843  ?   ?    35.021   7.0784  ?   ?       ?      ? 
1 1 1    8   17   49 o   15.495   6.7908   1.1535   4.0177   1.1535   4.0177  ?   ?    15.495   6.7908  ?   ?       ?      ? 
1 1 1    8   17   50 o   18.216   7.0465   3.9799   3.6588   3.9799   3.6588  ?   ?    18.216   7.0465  ?   ?       ?      ? 
1 1 1    8   18    0 o  123.606   2.9556  153.448   10.307  153.448   10.307  153.448   10.307  123.606   4.1798  123.606   4.1798 -0.000000 0.000000 
1 1 1    8   18    1 o  123.257   2.8837  152.201   7.1080  154.795   10.054  149.609   10.051  124.309   4.0438  122.206   4.1122 2.103706 5.767373 
1 1 1    8   18    2 f   66.682   3.6103   44.810   4.6302   43.763   7.6378   45.418   5.8220   66.037   5.7830   67.326   4.3237 -1.289391 7.220605 
1 1 1    8   18    3 o   34.923   5.3039   12.730   3.5804   12.838   5.3110   12.641   4.8475   35.030   7.7850   34.816   7.2053 0.2135315 10.60771 
1 1 1    8   18    4 o  355.203   5.8847  1264.85   39.552  1252.16   48.513  1289.99   68.303  352.974   6.8721  357.433   9.5547 -4.459625 11.76937 
1 1 1    8   18    5 o   30.025   5.0622   9.4958   3.0255   11.469   4.2237   7.4163   4.3358   33.217   6.5920   26.833   7.6842 6.384468 10.12430 
1 1 1    8   18    6 o   52.248   4.2452   27.265   4.4151   28.789   6.6379   26.056   5.9127   53.544   6.1986   50.952   5.8022 2.591728 8.490485 
1 1 1    8   18    7 f  104.348   3.3856  107.540   6.8013  103.429   8.4589  115.059   11.439  101.602   4.1628  107.095   5.3405 -5.493233 6.771224 
1 1 1    8   18    8 o  268.600   4.7696  711.815   24.425  682.590   29.997  769.310   42.074  260.764   5.7517  276.436   7.6101 -15.67242 9.539119 
1 1 1    8   18    9 o  135.821   3.5425  186.660   9.1782  190.621   11.447  179.532   15.358  137.921   4.1499  133.721   5.7425 4.199890 7.085080 
1 1 1    8   18   10 o  210.572   4.1810  441.473   16.743  432.971   20.601  458.019   28.738  207.752   4.9580  213.393   6.7336 -5.641220 8.362018 
1 1 1    8   18   11 o  127.253   3.5103  160.315   8.5778  155.044   10.645  170.078   14.486  124.364   4.2796  130.143   5.5654 -5.779648 7.020608 
1 1 1    8   18   12 o  188.201   4.6417  356.316   17.466  355.359   25.003  357.228   24.408  187.939   6.6520  188.463   6.4757 -0.5234985 9.283485 
1 1 1    8   18   13 o  164.445   3.7377  267.216   11.745  257.647   14.477  285.639   20.088  160.291   4.5158  168.600   5.9571 -8.309525 7.475314 
1 1 1    8   18   14 o  115.008   2.9240  132.814   6.7131  140.138   9.4085  125.217   9.5812  118.254   3.9781  111.762   4.2864 6.491692 5.847997 
1 1 1    8   18   15 o  367.578   4.5388  1359.12   32.660  1360.59   42.101  1356.90   51.757  368.040   5.7196  367.117   7.0491 0.9230042 9.077687 
1 1 1    8   18   16 o   74.245   2.7153   54.676   3.8963   53.125   4.8824   57.396   6.4655   72.828   3.3520   75.661   4.2727 -2.833290 5.430596 
1 1 1    8   18   17 o  163.048   3.5325  265.957   10.049  265.009   11.639  268.733   19.916  162.631   3.5783  163.465   6.0918 -0.8342285 7.064989 
1 1 1    8   18   18 o  159.597   3.8821  254.924   11.324  253.434   13.490  258.479   20.837  158.966   4.2430  160.228   6.5024 -1.262405 7.764277 
1 1 1    8   18   19 f  117.872   2.9474  139.038   6.9355  134.569   9.4704  144.207   10.185  115.840   4.0877  119.903   4.2472 -4.063461 5.894759 
1 1 1    8   18   20 o  124.352   2.6690  153.606   6.4541  149.167   8.1640  161.005   10.539  122.012   3.3456  126.692   4.1595 -4.680176 5.337961 
1 1 1    8   18   21 o  145.108   3.0761  211.326   8.9267  209.844   12.673  212.786   12.576  144.599   4.3822  145.617   4.3181 -1.017807 6.152206 
1 1 1    8   18   22 o   19.100   4.0801   2.6357   1.4235   1.8570   1.5769   6.0620   3.3078   14.072   4.7342   24.128   6.6464 -10.05545 8.160148 
1 1 1    8   18   23 o   52.267   2.5539   25.602   2.4648   23.044   2.9059   32.160   4.6533   47.948   3.0303   56.586   4.1117 -8.638641 5.107703 
1 1 1    8   18   24 o  142.919   3.6330  202.885   9.9180  196.385   12.232  215.362   16.946  139.767   4.3758  146.072   5.8007 -6.305054 7.266009 
1 1 1    8   18   25 o  194.219   4.0908  383.485   15.075  388.334   18.654  374.358   25.592  196.340   4.7506  192.097   6.6612 4.242767 8.181676 
1 1 1    8   18   26 o   35.265   4.4042   12.534   3.0076   10.184   3.9507   15.773   4.6385   31.079   6.5598   39.452   5.8786 -8.373114 8.808460 
1 1 1    8   18   27 o   10.655   3.6086  -4.2117   2.0348  -5.0003   2.5219  -2.7405   3.4446   8.7029   4.2667   12.606   5.8210 -3.903419 7.217255 
1 1 1    8   18   28 o   50.502   3.8571   26.196   3.8489   28.563   5.2226   23.383   5.6942   53.100   4.9177   47.903   5.9434 5.197208 7.714129 
1 1 1    8   18   29 o  155.542   3.8424  248.013   11.381  252.423   14.165  239.983   19.115  157.936   4.4845  153.148   6.2407 4.787354 7.684883 
1 1 1    8   18   30 o   44.272   3.9657   19.902   3.4924   18.876   4.6582   21.218   5.2775   43.010   5.4153   45.534   5.7951 -2.524311 7.931493 
1 1 1    8   18   31 o   79.192   3.5923   64.900   5.4883   68.151   7.0104   59.753   8.8212   82.009   4.2742   76.376   5.7749 5.632416 7.184548 
1 1 1    8   18   32 o   73.667   4.5008   55.189   6.6311   55.189   6.6311  ?   ?    73.667   4.5008  ?   ?       ?      ? 
1 1 1    8   18   33 o   23.597   8.0688   5.5419   4.5807   5.5419   4.5807  ?   ?    23.597   8.0688  ?   ?       ?      ? 
1 1 1    8   18   34 o   77.240   4.4666   60.822   6.9000   60.822   6.9000  ?   ?    77.240   4.4666  ?   ?       ?      ? 
1 1 1    8   18   35 o   22.106   5.7301   4.3368   3.2620   5.6526   5.2107   3.4889   4.1830   23.974   8.5668   20.238   7.6121 3.735685 11.46017 
1 1 1    8   18   36 o   48.353   5.0300   23.748   4.6271   32.943   7.6530   18.449   5.8092   55.695   6.8704   41.011   7.3487 14.68425 10.06009 
1 1 1    8   18   37 o   12.047   5.6429   0.0000   0.0000  ?   ?   -3.0755   3.4054  ?   ?    12.047   5.6429      ?      ? 
1 1 1    8   18   38 o   26.573   6.2599   8.0901   3.8751   5.6702   6.9594   9.1775   4.6651   24.804   9.6928   28.342   7.9245 -3.538067 12.51986 
1 1 1    8   18   39 o   40.870   6.0087   17.827   4.9115   17.827   4.9115  ?   ?    40.870   6.0087  ?   ?       ?      ? 
1 1 1    8   18   40 o   61.906   5.0619   40.468   6.2673   40.468   6.2673  ?   ?    61.906   5.0619  ?   ?       ?      ? 
1 1 1    8   18   41 o   44.525   5.7889   21.353   5.1550   21.353   5.1550  ?   ?    44.525   5.7889  ?   ?       ?      ? 
1 1 1    8   18   42 o   17.073   7.1338   1.5737   4.0704   1.5737   4.0704  ?   ?    17.073   7.1338  ?   ?       ?      ? 
1 1 1    8   18   43 o   47.056   6.1807   24.549   5.8168   24.549   5.8168  ?   ?    47.056   6.1807  ?   ?       ?      ? 
1 1 1    8   18   44 o   36.856   9.8059   18.461   7.3566   18.461   7.3566  ?   ?    36.856   9.8059  ?   ?       ?      ? 
1 1 1    8   18   45 o   41.428   10.842   25.054   9.0868   25.054   9.0868  ?   ?    41.428   10.842  ?   ?       ?      ? 
1 1 1    8   18   46 o   24.433   7.9879   7.6824   4.4894   7.6824   4.4894  ?   ?    24.433   7.9879  ?   ?       ?      ? 
1 1 1    8   18   47 o   34.567   6.9891   14.880   4.6629   14.880   4.6629  ?   ?    34.567   6.9891  ?   ?       ?      ? 
1 1 1    8   18   48 o   21.061   7.6540   5.7732   4.1748   5.7732   4.1748  ?   ?    21.061   7.6540  ?   ?       ?      ? 
1 1 1    8   18   49 o   34.058   7.3994   15.249   4.8991   15.249   4.8991  ?   ?    34.058   7.3994  ?   ?       ?      ? 
1 1 1    8   19    0 o   48.947   4.6074   25.264   6.2010   25.264   6.2010   25.264   6.2010   48.947   6.5158   48.947   6.5158 -0.000000 0.000000 
1 1 1    8   19    1 o  114.506   3.9877  131.578   9.1323  132.318   12.936  130.842   12.895  114.827   5.6326  114.184   5.6464 0.6432495 7.975478 
1 1 1    8   19    2 o  234.924   4.4690  556.991   19.809  562.423   24.344  546.346   34.080  236.804   5.1402  233.044   7.3120 3.760712 8.937903 
1 1 1    8   19    3 o  272.308   4.9335  750.521   25.305  760.546   31.076  730.794   43.595  275.283   5.6444  269.333   8.0932 5.949554 9.867072 
1 1 1    8   19    4 o  197.564   4.0939  391.749   15.336  391.582   18.892  392.070   26.260  197.624   4.7799  197.504   6.6479 0.1196594 8.187898 
1 1 1    8   19    5 o  117.058   5.7547  137.564   13.473  137.564   13.473  ?   ?   117.058   5.7547  ?   ?       ?      ? 
1 1 1    8   19    6 o   54.313   3.6860   29.103   3.9522   26.726   5.1172   32.616   6.2218   51.620   4.9565   57.007   5.4571 -5.386585 7.372043 
1 1 1    8   19    7 o   50.510   3.8248   25.241   3.8361   22.153   5.0872   29.312   5.8406   46.980   5.4143   54.040   5.4040 -7.060650 7.649657 
1 1 1    8   19    8 o   64.102   3.6761   40.627   4.6323   38.153   5.9480   44.442   7.3846   61.674   4.8222   66.530   5.5499 -4.856007 7.352179 
1 1 1    8   19    9 o  105.008   2.6963  110.075   5.5405  108.545   7.1098  112.441   8.8410  104.102   3.4148  105.913   4.1737 -1.810547 5.392653 
1 1 1    8   19   10 o   85.852   2.6694   72.038   4.4944   65.285   5.7191   82.944   7.2678   80.730   3.5422   90.974   3.9944 -10.24458 5.338738 
1 1 1    8   19   11 o  329.650   4.1169  1084.12   26.662  1052.75   34.380  1131.45   42.231  323.837   5.3082  335.462   6.2944 -11.62482 8.233896 
1 1 1    8   19   12 o  142.426   2.7511  203.126   7.6524  202.610   9.8106  203.927   12.229  142.227   3.4489  142.626   4.2871 -0.3988495 5.502203 
1 1 1    8   19   13 o  194.825   3.0281  376.147   11.583  358.917   14.868  402.749   18.475  189.253   3.9281  200.397   4.6095 -11.14417 6.056231 
1 1 1    8   19   14 o   33.124   4.5965   11.423   2.9337   12.041   4.1566   10.809   4.1411   34.062   6.3382   32.185   6.6587 1.877384 9.193005 
1 1 1    8   19   15 o   55.614   3.3390   31.065   3.7077   30.361   5.3643   31.709   5.1306   55.004   4.8763   56.224   4.5626 -1.220718 6.677989 
1 1 1    8   19   16 o   93.419   2.6093   87.094   4.7490   85.877   6.0456   89.054   7.6743   92.593   3.2646   94.246   4.0714 -1.653236 5.218657 
1 1 1    8   19   17 o   86.437   3.2435   74.841   5.6072   74.841   5.6072  ?   ?    86.437   3.2435  ?   ?       ?      ? 
1 1 1    8   19   18 o   74.375   5.1112   55.565   7.6029   55.565   7.6029  ?   ?    74.375   5.1112  ?   ?       ?      ? 
1 1 1    8   19   19 o  256.386   3.8562  660.876   19.773  665.832   27.908  655.880   28.018  257.359   5.4220  255.413   5.4849 1.946243 7.712446 
1 1 1    8   19   20 o  304.279   4.0293  933.234   23.966  939.498   30.852  923.704   38.055  305.771   5.0450  302.787   6.2841 2.984253 8.058667 
1 1 1    8   19   21 o  188.324   3.0944  355.938   11.346  355.007   14.470  357.424   18.283  188.098   3.8463  188.549   4.8483 -0.4516144 6.188724 
1 1 1    8   19   22 o   61.251   2.8980   37.399   3.3759   36.786   4.1566   38.587   5.7865   60.559   3.4319   61.944   4.6708 -1.384808 5.796016 
1 1 1    8   19   23 o   81.039   2.6310   66.368   4.0672   67.437   5.0660   64.428   6.8220   82.012   3.0886   80.066   4.2602 1.945641 5.262009 
1 1 1    8   19   24 o  100.835   2.5965   95.004   4.7280   86.640   5.4935  118.895   9.2851   92.950   2.9551  108.720   4.2702 -15.76997 5.192985 
1 1 1    8   19   25 o   79.014   3.3543   60.425   5.1276   53.678   6.3542   73.021   8.6820   73.000   4.3521   85.027   5.1054 -12.02707 6.708663 
1 1 1    8   19   26 o   95.323   3.3957   91.376   6.2669   90.190   7.9028   93.384   10.286   94.610   4.1766   96.037   5.3554 -1.427467 6.791484 
1 1 1    8   19   27 o   59.699   3.5826   35.638   4.2258   33.220   5.4925   39.145   6.6152   57.292   4.7934   62.106   5.3258 -4.813816 7.165255 
1 1 1    8   19   28 o   91.930   3.4921   86.531   6.1142   88.509   7.6207   82.958   10.243   93.626   4.0697   90.234   5.6759 3.391922 6.984155 
1 1 1    8   19   29 o  134.415   3.6470  187.041   9.2837  194.451   11.558  173.568   15.585  138.640   4.1683  130.190   5.9856 8.449738 7.294012 
1 1 1    8   19   30 o   37.653   4.6000   14.920   3.3181   15.324   4.3373   14.350   5.1521   38.708   5.6026   36.599   7.2972 2.108757 9.199925 
1 1 1    8   19   31 o  121.992   4.3356  151.085   10.578  151.085   10.578  ?   ?   121.992   4.3356  ?   ?       ?      ? 
1 1 1    8   19   32 o  166.152   4.5872  281.116   15.243  281.116   15.243  ?   ?   166.152   4.5872  ?   ?       ?      ? 
1 1 1    8   19   33 o  187.866   6.8942  368.743   25.904  368.743   25.904  ?   ?   187.866   6.8942  ?   ?       ?      ? 
1 1 1    8   19   34 o   56.772   4.4073   33.150   4.9627   39.653   7.5040   28.094   6.6162   61.708   6.0803   51.837   6.3818 9.871342 8.814574 
1 1 1    8   19   35 o   41.820   5.0064   18.592   3.9956   19.921   6.4329   17.756   5.0984   42.477   7.8679   41.163   6.1929 1.313198 10.01278 
1 1 1    8   19   36 o   19.692   5.6578   1.6031   2.9719   5.0736   6.3692   0.6372   3.3601   24.045   9.2979   15.340   6.4491 8.705062 11.31555 
1 1 1    8   19   37 o   39.447   5.9980   18.356   4.3290   15.639   7.8630   19.537   5.1857   35.923   10.368   42.971   6.0340 -7.047680 11.99594 
1 1 1    8   19   38 o   51.751   5.1133   29.090   4.9917   29.464   8.5848   28.899   6.1356   51.274   8.3715   52.228   5.8738 -0.9545593 10.22660 
1 1 1    8   19   39 o   69.693   3.7639   52.049   5.1570   56.107   6.8918   46.886   7.7739   73.241   4.7048   66.145   5.8764 7.096527 7.527810 
1 1 1    8   19   40 o   22.689   8.6739   5.1776   5.5010   5.1776   5.5010  ?   ?    22.689   8.6739  ?   ?       ?      ? 
1 1 1    8   19   41 o   33.124   7.2363   12.792   4.6616   12.792   4.6616  ?   ?    33.124   7.2363  ?   ?       ?      ? 
1 1 1    8   19   42 o   59.754   5.1114   38.214   6.1085   38.214   6.1085  ?   ?    59.754   5.1114  ?   ?       ?      ? 
1 1 1    8   19   43 o   60.395   5.3315   39.666   6.4399   39.666   6.4399  ?   ?    60.395   5.3315  ?   ?       ?      ? 
1 1 1    8   19   45 o   20.061   7.9351   4.1395   4.7085   4.1395   4.7085  ?   ?    20.061   7.9351  ?   ?       ?      ? 
1 1 1    8   19   46 o   23.116   8.0168   6.9797   4.5333   6.9797   4.5333  ?   ?    23.116   8.0168  ?   ?       ?      ? 
1 1 1    8   19   47 o   37.249   7.1183   17.215   5.1134   17.215   5.1134  ?   ?    37.249   7.1183  ?   ?       ?      ? 
1 1 1    8   19   48 o   13.724   6.1786  -0.1366   3.5658  -0.1366   3.5658  ?   ?    13.724   6.1786  ?   ?       ?      ? 
1 1 1    8   19   49 o   23.825   7.3934   7.7429   3.8876   7.7429   3.8876  ?   ?    23.825   7.3934  ?   ?       ?      ? 
1 1 1    8   20    0 o  219.294   3.5774  482.445   22.163  482.445   22.163  482.445   22.163  219.294   5.0592  219.294   5.0592 -0.000000 0.000000 
1 1 1    8   20    1 o   57.018   2.9232   32.849   3.2718   34.106   4.2846   31.091   5.0672   58.350   3.6715   55.686   4.5498 2.664257 5.846424 
1 1 1    8   20    2 o  223.911   3.2729  501.837   14.384  498.097   18.602  507.401   22.686  222.932   4.1720  224.889   5.0439 -1.956924 6.545739 
1 1 1    8   20    3 o  244.286   3.4304  599.596   16.414  603.696   21.212  593.477   25.913  245.405   4.3219  243.167   5.3283 2.238754 6.860744 
1 1 1    8   20    4 o  226.699   3.3310  516.008   14.788  518.316   19.090  512.545   23.384  227.402   4.1975  225.996   5.1735 1.405334 6.662086 
1 1 1    8   20    5 o   56.838   2.9469   32.874   3.2698   35.010   4.2719   29.853   5.0809   59.118   3.6130   54.558   4.6564 4.559181 5.893737 
1 1 1    8   20    6 o   80.097   2.7091   63.649   4.2475   61.337   5.4281   67.302   6.8218   78.254   3.4683   81.941   4.1626 -3.687508 5.418135 
1 1 1    8   20    7 o  195.531   3.0897  386.006   11.808  396.683   15.282  370.191   18.599  198.968   3.8404  192.094   4.8411 6.873123 6.179442 
1 1 1    8   20    8 o  211.191   3.1814  445.223   13.182  437.065   16.986  457.573   20.900  208.824   4.0670  213.559   4.8932 -4.734726 6.362751 
1 1 1    8   20    9 o  165.314   2.8730  272.294   9.3340  265.552   12.056  282.384   14.748  162.806   3.7025  167.822   4.3940 -5.016815 5.745902 
1 1 1    8   20   10 o  200.208   3.1027  399.473   12.190  389.846   15.698  414.100   19.349  197.234   3.9795  203.183   4.7614 -5.949158 6.205382 
1 1 1    8   20   11 o   64.629   2.9105   41.465   3.6863   39.957   4.7217   43.818   5.8991   63.152   3.7383   66.106   4.4619 -2.953922 5.820953 
1 1 1    8   20   12 o  144.120   2.7962  208.750   7.8886  211.117   10.194  205.215   12.455  145.175   3.5110  143.065   4.3528 2.109390 5.592303 
1 1 1    8   20   13 o  320.277   4.0542  1033.57   25.392  1044.79   32.749  1016.67   40.208  322.627   5.0754  317.927   6.3234 4.700073 8.108354 
1 1 1    8   20   14 o  204.764   3.1482  421.047   12.596  422.855   16.191  418.275   20.047  205.389   3.9416  204.139   4.9101 1.249847 6.296474 
1 1 1    8   20   15 o  196.105   3.0777  382.722   11.837  371.004   15.202  400.766   18.864  192.374   3.9512  199.835   4.7200 -7.460831 6.155471 
1 1 1    8   20   16 o  157.361   3.1231  248.436   9.8280  248.804   13.804  248.057   13.996  157.483   4.3826  157.239   4.4505 0.2443085 6.246170 
1 1 1    8   20   17 o  137.491   3.8910  188.763   9.8351  186.822   11.755  193.293   17.956  136.461   4.3072  138.521   6.4813 -2.059677 7.781984 
1 1 1    8   20   18 o   50.388   4.1609   25.776   4.1364   27.175   5.5112   23.972   6.2596   51.997   5.2995   48.779   6.4163 3.218113 8.321886 
1 1 1    8   20   19 o  211.757   3.4782  450.211   14.725  434.355   20.519  467.045   21.143  207.913   4.9346  215.601   4.9033 -7.688354 6.956457 
1 1 1    8   20   20 o  195.357   3.0770  382.309   11.744  378.507   15.042  388.245   18.797  194.208   3.8727  196.507   4.7827 -2.299667 6.154001 
1 1 1    8   20   21 o   59.686   2.8171   35.761   3.2068   35.736   3.9760   35.808   5.4243   59.693   3.3304   59.679   4.5445 0.1382446E-01 5.634184 
1 1 1    8   20   22 o   82.801   2.6664   69.787   4.2300   72.374   5.3278   65.375   6.9574   84.956   3.1356   80.645   4.3135 4.310913 5.332815 
1 1 1    8   20   23 f   91.779   2.6050   83.945   4.6017   82.236   5.7441   87.009   7.6888   90.536   3.1723   93.021   4.1328 -2.484924 5.209946 
1 1 1    8   20   24 o   49.385   3.3125   23.965   2.9188   23.234   3.4030   25.998   5.6776   48.087   3.5384   50.684   5.6010 -2.597206 6.625053 
1 1 1    8   20   25 o  115.483   2.8684  130.277   5.8587  125.903   6.7904  143.016   11.589  111.984   3.0318  118.981   4.8701 -6.996666 5.736732 
1 1 1    8   20   26 o   37.828   4.4287   15.208   3.1761   18.985   4.4190   11.173   4.5680   43.280   5.1051   32.376   7.2381 10.90450 8.857324 
1 1 1    8   20   27 o   58.002   3.8138   34.847   4.2741   37.045   5.4932   31.474   6.8041   60.504   4.5395   55.501   6.1298 5.003944 7.627664 
1 1 1    8   20   28 o   57.261   3.6485   33.234   4.1245   32.594   5.3938   34.135   6.4003   56.673   4.7587   57.849   5.5318 -1.175999 7.297013 
1 1 1    8   20   29 o   86.973   3.5423   77.312   5.9344   78.145   7.4776   75.894   9.7542   87.825   4.2571   86.122   5.6630 1.702805 7.084651 
1 1 1    8   20   30 o   58.849   6.0308   35.618   7.0982   35.618   7.0982  ?   ?    58.849   6.0308  ?   ?       ?      ? 
1 1 1    8   20   31 o   45.031   6.6518   21.051   5.9908   21.051   5.9908  ?   ?    45.031   6.6518  ?   ?       ?      ? 
1 1 1    8   20   32 o   21.144   7.8260   3.8803   4.3863   3.8803   4.3863  ?   ?    21.144   7.8260  ?   ?       ?      ? 
1 1 1    8   20   33 o   12.756   4.1448  -2.0997   2.3520  -3.0439   3.8874  -1.5545   2.9540   13.251   6.1435   12.262   5.5654 0.9893208 8.289527 
1 1 1    8   20   34 o   77.591   3.6310   63.649   5.3563   67.708   6.7539   56.769   8.7932   81.429   4.1471   73.752   5.9613 7.676857 7.261952 
1 1 1    8   20   35 o   29.423   6.0429   9.9981   3.7885   8.0268   6.1157   11.226   4.8260   27.204   9.3232   31.641   7.6905 -4.436836 12.08578 
1 1 1    8   20   36 o   38.185   5.1838   14.675   3.7610   21.683   6.4784   11.112   4.6190   44.871   7.2189   31.499   7.4413 13.37166 10.36759 
1 1 1    8   20   37 o   90.317   4.2518   84.928   7.5758   96.619   11.967   77.109   9.7868   95.162   6.2875   85.472   5.7252 9.689430 8.503525 
1 1 1    8   20   38 f   35.043   5.0172   13.849   3.3936   15.272   4.8678   12.503   4.7336   36.971   6.8407   33.115   7.3413 3.855320 10.03444 
1 1 1    8   20   39 o   45.739   4.0315   22.440   3.6721   22.468   4.9775   22.407   5.4394   45.919   5.4198   45.559   5.9696 0.3602562 8.062924 
1 1 1    8   20   40 o   47.696   4.3898   25.339   4.0610   28.218   5.3764   21.513   6.1969   51.502   5.2196   43.890   7.0596 7.612122 8.779594 
1 1 1    8   20   41 o   55.696   5.2318   33.285   5.8278   33.285   5.8278  ?   ?    55.696   5.2318  ?   ?       ?      ? 
1 1 1    8   20   42 o   17.418   7.0237   2.3155   3.7720   2.3155   3.7720  ?   ?    17.418   7.0237  ?   ?       ?      ? 
1 1 1    8   20   43 o   52.658   5.1977   30.187   5.4740   30.187   5.4740  ?   ?    52.658   5.1977  ?   ?       ?      ? 
1 1 1    8   20   45 f   19.221   7.4594   3.9277   4.1071   3.9277   4.1071  ?   ?    19.221   7.4594  ?   ?       ?      ? 
1 1 1    8   20   46 o   31.483   6.8537   12.326   4.1954   12.326   4.1954  ?   ?    31.483   6.8537  ?   ?       ?      ? 
1 1 1    8   20   47 o   28.567   7.4231   10.759   4.2790   10.759   4.2790  ?   ?    28.567   7.4231  ?   ?       ?      ? 
1 1 1    8   20   48 o   11.642   5.3871  -1.3830   2.9702  -1.3830   2.9702  ?   ?    11.642   5.3871  ?   ?       ?      ? 
1 1 1    8   21    0 o  161.289   2.5646  260.772   11.686  260.772   11.686  260.772   11.686  161.289   3.6269  161.289   3.6269 -0.000000 0.000000 
1 1 1    8   21    1 o  163.410   2.5584  267.496   8.3610  263.668   11.784  271.376   11.865  162.232   3.6318  164.588   3.6045 -2.356369 5.116858 
1 1 1    8   21    2 o  119.031   2.7061  141.722   6.2887  140.845   8.0499  143.097   10.074  118.584   3.3942  119.477   4.2157 -0.8928986 5.412289 
1 1 1    8   21    3 o  250.655   3.5062  632.115   17.205  638.985   22.236  621.866   27.160  252.445   4.4042  248.864   5.4568 3.581512 7.012362 
1 1 1    8   21    4 o   83.517   2.6923   68.385   4.4194   62.344   5.6542   77.869   7.0851   78.889   3.5837   88.146   4.0190 -9.257057 5.384668 
1 1 1    8   21    5 o  160.632   2.8516  257.539   8.9830  253.329   11.571  263.925   14.252  159.020   3.6381  162.244   4.3922 -3.224564 5.703256 
1 1 1    8   21    6 o  260.559   3.5783  677.903   18.304  664.154   23.611  698.613   28.978  257.344   4.5875  263.773   5.4929 -6.428802 7.156644 
1 1 1    8   21    7 f  201.134   3.1218  404.982   12.329  402.315   15.957  408.933   19.420  200.363   3.9819  201.905   4.8091 -1.542191 6.243651 
1 1 1    8   21    8 o  323.541   4.1599  1048.12   26.419  1033.39   34.117  1070.17   41.754  320.850   5.3166  326.231   6.3994 -5.380707 8.319809 
1 1 1    8   21    9 o  213.010   3.2054  454.226   13.375  451.158   17.228  458.883   21.221  212.165   4.0600  213.855   4.9614 -1.689941 6.410892 
1 1 1    8   21   10 o  162.280   2.8733  261.042   9.1561  249.462   11.759  278.870   14.591  157.790   3.7263  166.770   4.3747 -8.980209 5.746606 
1 1 1    8   21   11 o  102.373   2.6888  105.018   5.3879  104.991   6.9405  105.058   8.5471  102.379   3.3896  102.367   4.1747 0.1173401E-01 5.377540 
1 1 1    8   21   12 o  118.937   2.7255  140.338   6.3438  135.115   8.1015  148.617   10.200  116.130   3.4881  121.744   4.1890 -5.614044 5.451067 
1 1 1    8   21   13 o  195.821   3.0815  387.763   11.778  399.982   15.224  369.546   18.589  199.764   3.8105  191.877   4.8439 7.887222 6.163085 
1 1 1    8   21   14 o   86.859   2.7417   73.396   4.6471   66.191   5.8512   85.705   7.6478   81.271   3.5998   92.447   4.1363 -11.17575 5.483404 
1 1 1    8   21   15 o  121.977   2.7631  150.227   6.5524  153.862   8.3944  144.559   10.483  123.919   3.3871  120.036   4.3665 3.882813 5.526141 
1 1 1    8   21   16 o  151.097   3.5717  219.638   9.1236  211.698   10.332  247.740   19.439  145.334   3.5547  156.860   6.1962 -11.52586 7.143402 
1 1 1    8   21   17 o  221.818   5.2217  496.885   23.152  474.285   32.472  520.255   33.020  216.656   7.4939  226.980   7.2738 -10.32460 10.44343 
1 1 1    8   21   18 o  164.805   3.7949  268.724   12.015  257.660   14.896  289.330   20.328  160.154   4.6505  169.457   5.9981 -9.302948 7.589747 
1 1 1    8   21   19 o  204.682   4.8488  423.845   19.846  422.157   28.265  425.486   27.873  204.259   6.9190  205.105   6.7948 -0.8464203 9.697524 
1 1 1    8   21   20 o  121.497   3.3319  149.186   7.0491  149.928   8.1751  147.034   13.919  122.265   3.3432  120.729   5.7644 1.535805 6.663765 
1 1 1    8   21   21 o  134.901   2.7237  181.986   7.1606  179.410   9.1207  186.124   11.561  133.723   3.4103  136.078   4.2479 -2.355591 5.447432 
1 1 1    8   21   22 o   58.146   2.8974   34.277   3.2418   35.064   4.0900   32.947   5.3169   59.097   3.4604   57.194   4.6482 1.903797 5.794828 
1 1 1    8   21   23 o   94.138   2.6566   88.919   4.8510   88.345   6.1434   89.868   7.9059   93.798   3.2748   94.479   4.1840 -0.6810989 5.313190 
1 1 1    8   21   24 o   77.084   3.1606   63.195   4.2001   66.856   4.9203   53.364   8.0634   81.604   3.0147   72.564   5.5560 9.040001 6.321206 
1 1 1    8   21   25 o  106.290   3.1611  110.601   5.9821  106.583   6.9571  121.999   11.717  102.935   3.3794  109.645   5.3431 -6.710327 6.322124 
1 1 1    8   21   26 f   83.059   2.9768   69.926   4.3332   70.181   5.0420   69.205   8.4752   83.554   3.0172   82.563   5.1325 0.9912415 5.953687 
1 1 1    8   21   27 o   91.773   3.4575   86.315   6.1512   88.983   7.8656   82.115   9.8701   93.800   4.1927   89.746   5.4989 4.054634 6.914970 
1 1 1    8   21   28 o   60.018   4.1501   36.913   4.9447   36.982   7.4587   36.859   6.6047   59.979   6.2177   60.058   5.4986 -0.7863235E-01 8.300291 
1 1 1    8   21   29 o   83.235   5.8125   71.074   9.6761   71.074   9.6761  ?   ?    83.235   5.8125  ?   ?       ?      ? 
1 1 1    8   21   30 o  144.834   6.1579  216.578   17.838  216.578   17.838  ?   ?   144.834   6.1579  ?   ?       ?      ? 
1 1 1    8   21   31 o   61.408   4.7627   38.485   5.8494   38.485   5.8494  ?   ?    61.408   4.7627  ?   ?       ?      ? 
1 1 1    8   21   32 o   60.535   3.6578   37.701   4.3683   38.074   5.7456   37.191   6.7247   61.027   4.7075   60.043   5.5999 0.9835167 7.315647 
1 1 1    8   21   33 o   59.660   3.6681   37.023   4.3086   38.515   5.6928   35.021   6.5923   61.265   4.6460   58.056   5.6776 3.209324 7.336236 
1 1 1    8   21   34 o   21.981   6.0698   2.5096   3.4824   7.6031   6.9565   0.8064   4.0227   27.196   9.8804   16.766   7.0531 10.42946 12.13954 
1 1 1    8   21   35 o   24.031   5.8164   2.9041   3.0637   12.564   6.7712   0.4176   3.4354   32.829   9.6688   15.233   6.4681 17.59577 11.63280 
1 1 1    8   21   36 o   42.175   5.7209   18.883   4.3328   23.116   8.1632   17.222   5.1124   44.200   9.5070   40.150   6.3666 4.050377 11.44187 
1 1 1    8   21   37 o   45.927   4.0692   22.583   3.6929   24.465   5.0113   20.347   5.4629   48.287   5.1891   43.568   6.2694 4.719597 8.138304 
1 1 1    8   21   38 o   31.143   5.3172   11.225   3.2608   11.088   4.3640   11.398   4.9064   31.106   7.1587   31.179   7.8640 -0.7295990E-01 10.63435 
1 1 1    8   21   39 o   24.049   5.3650   6.2353   3.1378   10.083   4.4989   2.5903   4.3787   29.330   7.6068   18.768   7.5677 10.56128 10.73005 
1 1 1    8   21   40 o   24.230   5.5459   6.8123   3.0643   5.7992   4.1134   8.0757   4.5934   22.540   7.6462   25.920   8.0352 -3.380119 11.09183 
1 1 1    8   21   41 o   17.029   5.0528   1.3383   2.9177   2.6380   4.3298   0.2573   3.9489   18.518   7.5011   15.539   6.7718 2.978788 10.10563 
1 1 1    8   21   42 o   65.159   5.0941   45.920   6.6385   45.920   6.6385  ?   ?    65.159   5.0941  ?   ?       ?      ? 
1 1 1    8   21   43 o   52.124   8.6760   34.304   9.0446   34.304   9.0446  ?   ?    52.124   8.6760  ?   ?       ?      ? 
1 1 1    8   21   44 o   17.108   7.4893   0.9700   4.8759   0.9700   4.8759  ?   ?    17.108   7.4893  ?   ?       ?      ? 
1 1 1    8   21   45 o   52.394   5.4466   31.023   5.7074   31.023   5.7074  ?   ?    52.394   5.4466  ?   ?       ?      ? 
1 1 1    8   21   46 o   18.741   7.3752   3.7742   4.0483   3.7742   4.0483  ?   ?    18.741   7.3752  ?   ?       ?      ? 
1 1 1    8   21   47 f   19.015   7.6941   4.2461   4.5484   4.2461   4.5484  ?   ?    19.015   7.6941  ?   ?       ?      ? 
1 1 1    8   21   48 o   21.811   7.0307   6.3095   3.4825   6.3095   3.4825  ?   ?    21.811   7.0307  ?   ?       ?      ? 
1 1 1    8   22    0 o   57.489   3.5273   33.845   5.6530   33.845   5.6530   33.845   5.6530   57.489   4.9883   57.489   4.9883 -0.000000 0.000000 
1 1 1    8   22    1 o  234.018   3.3577  548.635   15.413  545.846   19.918  552.797   24.336  233.346   4.2678  234.690   5.1847 -1.343765 6.715305 
1 1 1    8   22    2 o  183.099   3.0070  334.487   10.798  328.207   13.901  344.037   17.143  180.984   3.8405  185.214   4.6280 -4.229675 6.013986 
1 1 1    8   22    3 o   85.355   2.4667   72.937   4.2096   74.648   6.0404   71.321   5.8699   86.327   3.4985   84.382   3.4782 1.944992 4.933299 
1 1 1    8   22    4 o   36.768   4.0270   13.925   2.8566   15.285   3.8980   12.348   4.1984   39.030   4.9936   34.506   6.3190 4.524422 8.053932 
1 1 1    8   22    5 o  131.339   2.7845  172.733   7.1677  172.204   9.2500  173.528   11.339  131.115   3.5275  131.563   4.3094 -0.4480286 5.569042 
1 1 1    8   22    6 o  167.769   2.9566  284.080   9.6882  291.628   12.519  272.811   15.297  170.612   3.6690  164.925   4.6374 5.687378 5.913289 
1 1 1    8   22    7 o  261.021   3.5934  685.443   18.360  691.957   23.712  675.691   29.011  262.673   4.5136  259.368   5.5927 3.304840 7.186832 
1 1 1    8   22    8 o  157.923   2.8744  248.778   8.9090  243.852   11.485  256.218   14.116  156.004   3.6811  159.841   4.4157 -3.837524 5.748840 
1 1 1    8   22    9 o  165.629   2.9340  272.728   9.5579  262.908   12.339  287.459   15.113  161.967   3.8092  169.292   4.4635 -7.324554 5.867903 
1 1 1    8   22   10 o  148.839   2.8520  220.375   8.3470  213.122   10.776  231.253   13.197  145.832   3.6948  151.846   4.3456 -6.014603 5.703960 
1 1 1    8   22   11 o  278.664   3.7538  780.857   20.482  784.063   26.434  776.040   32.400  279.510   4.7286  277.818   5.8312 1.692139 7.507507 
1 1 1    8   22   12 o   87.274   2.8120   76.057   4.8075   74.867   6.1799   77.880   7.6508   86.435   3.5749   88.113   4.3415 -1.678398 5.623901 
1 1 1    8   22   13 o  155.070   2.8299  241.418   8.5977  242.592   11.110  239.666   13.574  155.584   3.5705  154.556   4.3914 1.027222 5.659756 
1 1 1    8   22   14 o   70.276   2.9332   49.039   4.0250   47.330   5.1213   51.799   6.5095   68.712   3.7266   71.841   4.5305 -3.128204 5.866301 
1 1 1    8   22   15 o  112.675   2.7382  127.233   5.9923  127.006   7.6119  127.604   9.7174  112.579   3.3807  112.771   4.3085 -0.1915283 5.476486 
1 1 1    8   22   16 o  202.556   4.3570  414.777   16.339  417.153   19.720  409.573   29.182  203.773   4.8388  201.339   7.2470 2.434280 8.713935 
1 1 1    8   22   17 o   19.293   4.9313   3.1472   2.4458   3.7527   3.1597   2.2421   3.8630   19.924   6.7014   18.663   7.2361 1.260939 9.862540 
1 1 1    8   22   18 o  118.043   2.7055  139.475   6.2151  138.191   7.9065  141.551   10.055  117.384   3.3678  118.702   4.2353 -1.318367 5.411083 
1 1 1    8   22   19 o   29.681   5.7467   9.1138   3.5419   11.320   5.2176   7.2284   4.8235   32.718   8.0241   26.644   8.2289 6.074024 11.49347 
1 1 1    8   22   20 o   81.314   4.0706   66.780   6.6183   68.205   9.3377   65.343   9.3819   82.196   5.6802   80.432   5.8322 1.763756 8.141205 
1 1 1    8   22   21 o   68.731   2.9308   48.096   3.8656   49.679   4.8735   45.411   6.3478   70.336   3.4644   67.126   4.7283 3.209961 5.861613 
1 1 1    8   22   22 o  120.453   2.7459  145.908   6.4292  145.761   8.1805  146.145   10.398  120.458   3.3956  120.449   4.3163 0.9223938E-02 5.491835 
1 1 1    8   22   23 o   64.809   2.7989   42.437   3.4916   42.828   4.3910   41.765   5.7583   65.279   3.3633   64.339   4.4749 0.9397202 5.597886 
1 1 1    8   22   24 o   75.265   3.3348   60.392   4.2330   63.422   4.8991   51.466   8.4086   79.440   3.0835   71.090   5.9140 8.349960 6.669585 
1 1 1    8   22   25 o  184.267   3.9037  341.919   13.604  334.551   16.640  356.769   23.624  181.806   4.5763  186.728   6.3257 -4.922089 7.807468 
1 1 1    8   22   26 o   65.921   3.2622   45.158   3.9855   47.218   4.8700   40.981   6.9350   68.436   3.5581   63.406   5.4687 5.030075 6.524301 
1 1 1    8   22   27 o   72.931   4.3472   55.412   6.2276   49.470   9.4107   60.041   8.3066   69.186   6.8010   76.676   5.4166 -7.490334 8.694462 
1 1 1    8   22   28 o  103.679   4.2912  108.998   8.8981  108.998   8.8981  ?   ?   103.679   4.2912  ?   ?       ?      ? 
1 1 1    8   22   29 o   15.936   6.9568  -0.5533   4.1831  -0.5533   4.1831  ?   ?    15.936   6.9568  ?   ?       ?      ? 
1 1 1    8   22   30 o   51.061   5.4432   26.765   5.5586   26.765   5.5586  ?   ?    51.061   5.4432  ?   ?       ?      ? 
1 1 1    8   22   31 o   66.974   3.6787   45.413   4.8380   42.873   6.2047   49.354   7.7272   64.749   4.7913   69.198   5.5833 -4.449043 7.357340 
1 1 1    8   22   32 o   65.641   3.6223   44.416   4.6957   44.331   6.1742   44.533   7.2318   65.725   4.6970   65.558   5.5156 0.1670151 7.244560 
1 1 1    8   22   33 o   61.258   4.7883   39.739   5.6574   39.732   9.2833   39.743   7.1356   60.789   7.6357   61.726   5.7800 -0.9371071 9.576634 
1 1 1    8   22   34 o   59.253   4.6748   37.701   5.4309   34.652   8.3186   39.966   7.1697   56.745   7.3298   61.761   5.8043 -5.016163 9.349681 
1 1 1    8   22   35 o   25.361   5.5239   7.5534   3.3927   1.7760   6.0147   10.249   4.1088   20.411   8.6070   30.311   6.9262 -9.900562 11.04775 
1 1 1    8   22   36 o   49.842   4.1735   26.910   4.0395   29.666   5.3225   23.167   6.2035   53.323   4.9908   46.360   6.6906 6.962620 8.346934 
1 1 1    8   22   37 o   23.833   4.8766   5.2029   2.9507  -0.1637   3.9719   11.812   4.4079   15.434   6.7580   32.232   7.0324 -16.79818 9.753194 
1 1 1    8   22   38 o   22.947   4.9967   4.8526   3.0285  -0.5026   4.1820   10.758   4.3915   15.428   6.8317   30.465   7.2934 -15.03637 9.993324 
1 1 1    8   22   39 o   54.655   3.9191   32.798   4.1792   37.487   5.6529   27.146   6.2063   59.573   4.7445   49.737   6.2391 9.835686 7.838152 
1 1 1    8   22   40 o   42.187   4.6841   20.050   3.7661   25.553   5.4823   15.132   5.1824   48.526   5.6488   35.848   7.4736 12.67809 9.368235 
1 1 1    8   22   41 o   29.342   7.4774   10.399   4.4016   10.399   4.4016  ?   ?    29.342   7.4774  ?   ?       ?      ? 
1 1 1    8   22   42 o   25.887   5.2614   7.5352   3.1428   13.340   4.8118   3.2168   4.1503   33.090   7.4504   18.684   7.4312 14.40562 10.52287 
1 1 1    8   22   43 o   27.483   7.9589   9.5875   4.6258   9.5875   4.6258  ?   ?    27.483   7.9589  ?   ?       ?      ? 
1 1 1    8   22   44 f   24.683   8.8441   8.2297   5.5567   8.2297   5.5567  ?   ?    24.683   8.8441  ?   ?       ?      ? 
1 1 1    8   22   45 o   10.491   5.1667  -6.7110   3.8601  -6.7110   3.8601  ?   ?    10.491   5.1667  ?   ?       ?      ? 
1 1 1    8   22   46 o   38.151   5.9166   17.200   4.5145   17.200   4.5145  ?   ?    38.151   5.9166  ?   ?       ?      ? 
1 1 1    8   22   47 o   19.638   7.7308   4.7827   4.4493   4.7827   4.4493  ?   ?    19.638   7.7308  ?   ?       ?      ? 
1 1 1    8   23    0 o  196.581   3.4274  387.793   19.031  387.793   19.031  387.793   19.031  196.581   4.8470  196.581   4.8470 -0.000000 0.000000 
1 1 1    8   23    1 o  218.251   3.2542  475.538   13.934  489.168   22.096  466.540   17.954  220.775   5.0043  215.727   4.1613 5.047516 6.508385 
1 1 1    8   23    2 o  254.372   3.5289  647.755   17.613  657.702   27.837  641.114   22.745  255.911   5.4388  252.833   4.4980 3.077744 7.057786 
1 1 1    8   23    3 o   48.477   3.1078   23.787   2.9688   28.515   4.2046   19.086   4.1924   53.339   3.9414   43.615   4.8062 9.724617 6.215651 
1 1 1    8   23    4 o   61.862   2.7365   38.404   3.3761   34.875   4.7528   41.998   4.7965   58.984   4.0289   64.740   3.7044 -5.756107 5.473090 
1 1 1    8   23    5 o  104.936   2.7342  110.963   5.6415  113.835   7.3880  106.945   8.7375  106.597   3.4654  103.275   4.2302 3.322243 5.468398 
1 1 1    8   23    6 o  161.143   2.9283  261.613   9.2364  266.718   11.960  254.070   14.538  163.146   3.6655  159.139   4.5678 4.006500 5.856690 
1 1 1    8   23    7 o  306.468   4.0243  944.602   24.176  946.999   31.257  941.034   38.140  307.108   5.0890  305.828   6.2356 1.279694 8.048615 
1 1 1    8   23    8 o  194.023   3.0917  378.356   11.732  381.254   15.118  373.969   18.599  195.023   3.8760  193.024   4.8178 1.998352 6.183476 
1 1 1    8   23    9 o   33.261   4.9662   11.580   3.1816   11.402   4.7964   11.720   4.2516   32.970   7.4488   33.551   6.5702 -0.5809860 9.932383 
1 1 1    8   23   10 o   85.944   2.8391   72.595   4.7891   66.981   6.1145   81.506   7.7030   81.746   3.7399   90.143   4.2727 -8.396690 5.678287 
1 1 1    8   23   11 o  204.231   3.2052  416.408   12.847  407.618   16.555  429.715   20.368  201.601   4.1058  206.861   4.9230 -5.260239 6.410469 
1 1 1    8   23   12 o  111.584   2.7057  125.493   5.9224  128.377   7.7101  121.342   9.2494  113.187   3.4059  109.982   4.2050 3.204521 5.411301 
1 1 1    8   23   13 f  177.697   2.9863  315.102   10.433  307.900   13.493  325.810   16.453  175.234   3.8499  180.160   4.5662 -4.925568 5.972590 
1 1 1    8   23   14 o   99.003   2.6893   97.399   5.2199   93.988   6.6934  102.694   8.3390   96.835   3.4560  101.171   4.1213 -4.335869 5.378571 
1 1 1    8   23   15 o  138.830   3.8371  195.938   8.7105  197.406   9.8357  190.604   18.754  140.310   3.5050  137.351   6.8271 2.959381 7.674234 
1 1 1    8   23   16 o  138.742   3.0485  193.171   8.4521  182.482   11.755  204.611   12.161  134.765   4.3614  142.718   4.2606 -7.952942 6.097065 
1 1 1    8   23   17 o  166.075   2.9243  276.214   9.5016  273.065   12.196  281.077   15.155  164.949   3.6969  167.201   4.5321 -2.251587 5.848677 
1 1 1    8   23   18 o  157.423   2.8395  248.432   8.7170  246.684   11.135  251.200   14.010  156.786   3.5509  158.060   4.4319 -1.274124 5.679023 
1 1 1    8   23   19 o  175.590   3.6440  308.653   11.257  306.195   13.086  315.648   22.075  174.599   3.7474  176.582   6.2508 -1.983368 7.287998 
1 1 1    8   23   20 f   57.374   3.0976   33.324   3.4905   34.127   4.5582   32.186   5.4274   58.255   3.9123   56.493   4.8036 1.761951 6.195220 
1 1 1    8   23   21 f   72.932   3.1820   53.852   4.6213   49.856   6.6746   57.532   6.4049   70.288   4.7480   75.575   4.2374 -5.286964 6.363911 
1 1 1    8   23   22 o  147.847   4.4708  221.711   13.191  204.529   18.025  241.524   19.356  141.689   6.3609  154.005   6.2842 -12.31612 8.941596 
1 1 1    8   23   23 o  107.276   2.9249  116.228   6.2543  117.265   8.5246  115.019   9.2043  107.837   3.9526  106.715   4.3126 1.122231 5.849886 
1 1 1    8   23   24 f   17.456   4.1434   3.0142   1.7036   3.6952   2.0339   1.4133   3.1184   18.792   5.2253   16.119   6.4319 2.673313 8.286879 
1 1 1    8   23   25 o  107.073   3.2986  114.742   6.6425  111.838   8.0716  120.836   11.692  105.246   3.8346  108.899   5.3683 -3.653137 6.597160 
1 1 1    8   23   26 o   60.889   4.9657   37.737   6.0471   37.737   6.0471  ?   ?    60.889   4.9657  ?   ?       ?      ? 
1 1 1    8   23   27 o   21.219   4.8361   4.7603   2.0073   4.7603   2.0073  ?   ?    21.219   4.8361  ?   ?       ?      ? 
1 1 1    8   23   28 o   44.229   3.3575   19.750   2.9700   19.750   2.9700  ?   ?    44.229   3.3575  ?   ?       ?      ? 
1 1 1    8   23   29 o   48.128   3.9340   23.855   3.7733   24.522   5.1714   23.095   5.5180   48.913   5.2864   47.344   5.8276 1.569004 7.868085 
1 1 1    8   23   30 o   41.324   4.6947   19.113   3.5621   23.285   4.6923   13.438   5.4724   47.696   4.9190   34.952   7.9978 12.74323 9.389442 
1 1 1    8   23   31 o   41.461   4.3812   18.293   3.4817   22.330   4.9743   14.415   4.8750   46.483   5.3507   36.438   6.9391 10.04417 8.762462 
1 1 1    8   23   32 f   18.144   5.4222   1.0597   3.2399   0.0000   5.7310   1.5575   3.9278   18.829   8.1812   17.458   7.1182 1.371387 10.84435 
1 1 1    8   23   33 o   22.429   5.7634   4.3974   3.0671   6.5018   5.8509   3.6000   3.6015   25.231   9.0717   19.626   7.1113 5.605505 11.52680 
1 1 1    8   23   34 o   44.085   5.7663   21.582   4.5323   22.196   8.3227   21.323   5.4038   43.258   9.8392   44.913   6.0158 -1.655540 11.53254 
1 1 1    8   23   35 o  108.209   4.3026  122.798   9.2413  138.721   14.173  111.022   12.189  114.095   6.2109  102.324   5.9560 11.77089 8.605213 
1 1 1    8   23   36 f   44.751   4.2247   21.729   3.7231   24.660   5.1234   18.450   5.4195   48.308   5.3028   41.194   6.5781 7.114548 8.449327 
1 1 1    8   23   37 o   19.918   4.2032  -1.4483   2.4636   11.202   4.4114  -7.1821   2.9700   31.168   7.2139   8.6687   4.3159 22.49895 8.406324 
1 1 1    8   23   38 o   28.740   5.6181   9.6103   3.4103   12.876   5.0742   6.9202   4.6055   33.030   7.7971   24.451   8.0906 8.579350 11.23620 
1 1 1    8   23   39 o   69.002   3.8128   51.579   5.1436   52.829   6.6797   49.757   8.0621   70.607   4.7302   67.396   5.9811 3.211296 7.625506 
1 1 1    8   23   40 o   37.569   5.2255   16.685   3.7788   16.959   5.2171   16.383   5.4806   38.114   7.1086   37.023   7.6609 1.091202 10.45094 
1 1 1    8   23   41 o   38.268   6.3619   16.572   4.8692   16.572   4.8692  ?   ?    38.268   6.3619  ?   ?       ?      ? 
1 1 1    8   23   42 o   22.459   8.0504   0.0000   0.0000  ?   ?    6.0840   4.6046  ?   ?    22.459   8.0504      ?      ? 
1 1 1    8   23   43 o   15.469   7.0989  -1.4283   5.0302  -1.4283   5.0302  ?   ?    15.469   7.0989  ?   ?       ?      ? 
1 1 1    8   23   44 o   18.404   7.3962   3.4815   4.1627   3.4815   4.1627  ?   ?    18.404   7.3962  ?   ?       ?      ? 
1 1 1    8   23   45 o   24.309   8.4995   8.2072   5.1044   8.2072   5.1044  ?   ?    24.309   8.4995  ?   ?       ?      ? 
1 1 1    8   23   46 o   15.412   6.6630   1.3734   3.7657   1.3734   3.7657  ?   ?    15.412   6.6630  ?   ?       ?      ? 
1 1 1    8   23   47 o   12.002   5.6496  -2.2308   3.5378  -2.2308   3.5378  ?   ?    12.002   5.6496  ?   ?       ?      ? 
1 1 1    8   24    0 o   68.285   2.6799   47.110   5.1424   47.110   5.1424   47.110   5.1424   68.285   3.7899   68.285   3.7899 -0.000000 0.000000 
1 1 1    8   24    1 o  308.579   3.6045  956.162   22.245  948.873   31.448  963.463   31.471  307.397   5.1151  309.760   5.0799 -2.362976 7.209055 
1 1 1    8   24    2 o   51.441   3.4198   26.095   3.4180   28.480   5.6394   24.710   4.2973   53.247   5.2955   49.635   4.3289 3.612156 6.839657 
1 1 1    8   24    3 o  143.094   2.8329  204.061   7.9392  211.240   12.675  199.425   10.185  145.118   4.3670  141.070   3.6099 4.048294 5.665826 
1 1 1    8   24    4 o  213.917   3.2227  459.391   13.522  457.897   21.296  460.401   17.504  213.555   4.9859  214.280   4.0845 -0.7245178 6.445343 
1 1 1    8   24    5 o  243.289   3.1115  593.883   15.135  575.365   21.383  612.475   21.425  239.477   4.4645  247.102   4.3353 -7.625198 6.223048 
1 1 1    8   24    6 o  126.522   2.8191  162.180   6.9824  169.561   9.1134  151.689   10.865  130.083   3.5029  122.962   4.4181 7.120178 5.638290 
1 1 1    8   24    7 f  105.097   2.5117  110.653   5.2764  105.472   7.3918  116.035   7.5342  102.587   3.6027  107.607   3.5008 -5.020905 5.023447 
1 1 1    8   24    8 o  158.801   2.8986  251.011   9.0794  241.998   11.803  264.076   14.210  155.368   3.7984  162.234   4.3795 -6.865692 5.797188 
1 1 1    8   24    9 o   66.457   3.0427   44.381   3.9833   44.730   5.2131   43.892   6.1748   66.790   3.9026   66.123   4.6691 0.6664352 6.085320 
1 1 1    8   24   10 o  145.273   2.8364  211.865   8.0852  212.744   10.478  210.572   12.711  145.688   3.5960  144.859   4.3874 0.8280640 5.672843 
1 1 1    8   24   11 o   96.110   2.8313   91.848   5.3454   88.606   6.8824   96.777   8.4861   94.014   3.6603   98.206   4.3206 -4.191498 5.662613 
1 1 1    8   24   12 o   71.838   3.0180   51.703   4.2416   51.355   5.4501   52.236   6.7546   71.559   3.8081   72.117   4.6831 -0.5580902 6.035983 
1 1 1    8   24   13 o  115.960   2.7660  136.064   6.2602  140.482   8.0934  129.484   9.8770  118.370   3.4187  113.550   4.3492 4.820251 5.531999 
1 1 1    8   24   14 o   52.029   5.9682   32.419   4.3242   34.772   4.7835   21.897   10.114   58.847   4.0643   45.212   11.223 13.63504 11.93638 
1 1 1    8   24   15 o  136.197   3.7865  180.057   9.4463  170.620   11.157  203.944   17.751  130.309   4.2811  142.084   6.2467 -11.77496 7.572936 
1 1 1    8   24   16 o  150.452   2.8308  225.203   8.3438  217.163   10.683  237.782   13.362  147.099   3.6311  153.804   4.3437 -6.705414 5.661546 
1 1 1    8   24   17 o  171.364   2.9329  293.838   9.8326  288.916   12.605  301.489   15.715  169.626   3.7154  173.102   4.5392 -3.476517 5.865886 
1 1 1    8   24   18 o  102.058   2.7744  107.562   5.4162  116.014   6.8974   93.968   8.7475  107.519   3.2075   96.596   4.5279 10.92329 5.548879 
1 1 1    8   24   19 o   67.242   3.5965   46.767   4.5603   49.276   5.6730   42.186   7.6666   69.974   4.0537   64.511   5.9421 5.463722 7.193099 
1 1 1    8   24   20 o  147.264   3.6132  212.258   10.129  197.749   12.358  241.965   17.683  140.046   4.4121  154.482   5.7232 -14.43639 7.226478 
1 1 1    8   24   21 o   59.920   3.0844   36.209   3.6619   36.015   4.8528   36.466   5.5804   59.771   4.0595   60.069   4.6449 -0.2986183 6.168885 
1 1 1    8   24   22 o   62.013   3.0089   38.442   3.7043   35.735   4.8918   42.081   5.6717   59.500   4.1107   64.525   4.3950 -5.024593 6.017806 
1 1 1    8   24   23 o   53.986   3.8570   30.409   4.0462   34.065   5.3553   25.544   6.1766   57.997   4.6169   49.974   6.1798 8.023281 7.713963 
1 1 1    8   24   24 o   71.271   4.5658   51.512   6.5082   51.512   6.5082  ?   ?    71.271   4.5658  ?   ?       ?      ? 
1 1 1    8   24   25 o   43.395   8.4207   20.374   7.0474   20.374   7.0474  ?   ?    43.395   8.4207  ?   ?       ?      ? 
1 1 1    8   24   26 o   28.959   7.3179   9.0639   4.2426   9.0639   4.2426  ?   ?    28.959   7.3179  ?   ?       ?      ? 
1 1 1    8   24   27 o   97.231   3.2728   95.403   6.3643   95.403   6.3643  ?   ?    97.231   3.2728  ?   ?       ?      ? 
1 1 1    8   24   28 o   28.848   3.5797   7.4441   1.8569   5.9220   2.1538   11.853   3.6654   23.707   4.7098   33.988   5.3922 -10.28044 7.159450 
1 1 1    8   24   29 o   60.573   3.1331   37.291   3.3317   37.181   3.8760   37.603   6.5201   60.676   3.1940   60.471   5.3911 0.2044525 6.266206 
1 1 1    8   24   30 o   78.896   4.3194   63.080   6.6112   72.634   11.035   57.730   8.2572   83.126   6.6373   74.667   5.5294 8.459373 8.638727 
1 1 1    8   24   31 o   29.962   6.3930   8.6125   3.9018   14.851   7.3112   6.1282   4.6138   35.759   9.8947   24.164   8.0979 11.59511 12.78599 
1 1 1    8   24   32 o   42.242   5.7909   19.773   4.3642   19.968   8.0800   19.693   5.1856   41.193   9.9129   43.291   5.9893 -2.098263 11.58177 
1 1 1    8   24   33 o   59.429   4.8247   37.070   5.5387   40.866   9.2623   34.957   6.9103   61.301   7.5548   57.556   6.0032 3.745121 9.649500 
1 1 1    8   24   34 o   58.183   5.4849   39.265   5.6391   32.284   9.6192   42.920   6.9607   52.437   9.5234   63.928   5.4441 -11.49180 10.96971 
1 1 1    8   24   35 o   20.337   5.2843   4.0362   2.7656   3.6525   4.6292   4.2492   3.4487   20.451   7.9230   20.222   6.9943 0.2291145 10.56855 
1 1 1    8   24   36 o   26.859   5.4459   8.4101   3.4061   3.5381   4.9912   12.657   4.6598   20.527   8.1539   33.191   7.2210 -12.66441 10.89173 
1 1 1    8   24   37 o   28.081   5.1742   8.7855   3.0435   13.246   4.6380   5.4125   4.0333   34.014   7.0545   22.149   7.5713 11.86460 10.34842 
1 1 1    8   24   38 o   60.347   3.9246   39.403   4.7242   39.294   6.4541   39.530   6.9337   60.427   5.3404   60.268   5.7524 0.1597290 7.849194 
1 1 1    8   24   39 o   26.006   5.4909   8.1853   3.0831   8.8210   4.1469   7.3997   4.6101   27.184   7.4214   24.828   8.0946 2.356331 10.98181 
1 1 1    8   24   40 o   51.369   8.0373   31.777   8.2574   31.777   8.2574  ?   ?    51.369   8.0373  ?   ?       ?      ? 
1 1 1    8   24   41 o   17.905   7.1926   0.0000   0.0000  ?   ?    2.7878   3.9344  ?   ?    17.905   7.1926      ?      ? 
1 1 1    8   24   42 o   36.174   5.3032   16.013   3.7104   14.354   5.0965   17.883   5.4124   33.962   7.6821   38.385   7.3130 -4.423496 10.60637 
1 1 1    8   24   43 o   20.135   5.0899   4.7289   2.9758  -0.3174   5.0284   7.4488   3.6917   15.994   7.2600   24.275   7.1360 -8.280256 10.17987 
1 1 1    8   24   44 o   19.140   7.8473   3.6831   4.8003   3.6831   4.8003  ?   ?    19.140   7.8473  ?   ?       ?      ? 
1 1 1    8   24   45 o   21.084   8.2555   6.0235   5.0536   6.0235   5.0536  ?   ?    21.084   8.2555  ?   ?       ?      ? 
1 1 1    8   24   46 o   13.114   6.1905  -2.6269   4.3065  -2.6269   4.3065  ?   ?    13.114   6.1905  ?   ?       ?      ? 
1 1 1    8   25    0 o   90.901   2.5317   83.105   6.4873   83.105   6.4873   83.105   6.4873   90.901   3.5804   90.901   3.5804 -0.000000 0.000000 
1 1 1    8   25    1 o  139.595   2.5488  195.277   7.1153  191.198   9.9996  199.461   10.127  138.117   3.6200  141.073   3.5892 -2.955566 5.097687 
1 1 1    8   25    2 o  100.715   2.5366  101.702   5.1075   99.042   7.2549  104.316   7.1916   99.404   3.6492  102.025   3.5244 -2.620224 5.073281 
1 1 1    8   25    3 o   51.433   3.4817   26.613   3.4860   26.773   4.4541   26.359   5.6003   51.659   4.3111   51.207   5.4683 0.4517670 6.963303 
1 1 1    8   25    4 o  133.341   2.8521  177.220   7.4613  183.816   11.853  172.891   9.6026  135.349   4.3787  131.333   3.6558 4.016418 5.704179 
1 1 1    8   25    5 o  165.149   2.9928  274.925   9.6908  266.746   15.172  280.561   12.595  163.009   4.6536  167.288   3.7645 -4.279312 5.985575 
1 1 1    8   25    6 o   84.892   2.9298   72.663   4.8957   74.536   6.4268   70.074   7.5566   86.227   3.7267   83.556   4.5218 2.670242 5.859636 
1 1 1    8   25    7 o   83.382   2.8477   69.063   4.7056   65.120   6.1806   74.501   7.2578   80.589   3.8346   86.175   4.2111 -5.585655 5.695434 
1 1 1    8   25    8 o  210.965   3.2376  444.789   13.424  436.210   17.363  457.540   21.168  208.518   4.1633  213.411   4.9594 -4.892761 6.475246 
1 1 1    8   25    9 o  138.887   2.5598  193.296   7.1085  188.229   9.9242  198.635   10.187  137.019   3.6215  140.756   3.6186 -3.736740 5.119505 
1 1 1    8   25   10 o   68.823   2.7562   47.527   3.7932   47.922   5.3324   47.123   5.3970   69.115   3.8577   68.531   3.9376 0.5833969 5.512383 
1 1 1    8   25   11 o  125.845   2.7916  157.823   6.9239  152.591   8.9877  165.461   10.860  123.333   3.6437  128.358   4.2302 -5.025551 5.583116 
1 1 1    8   25   12 o  153.818   2.8965  235.320   8.7494  226.141   11.250  249.370   13.918  150.112   3.7472  157.523   4.4179 -7.411774 5.793046 
1 1 1    8   25   13 o  162.485   2.9241  266.137   9.2961  269.838   12.011  260.606   14.681  163.978   3.6623  160.992   4.5596 2.985382 5.848251 
1 1 1    8   25   14 o   31.309   6.7133   8.7632   3.7704   7.8971   4.1681   12.664   8.8451   27.435   7.4183   35.183   11.191 -7.748487 13.42664 
1 1 1    8   25   15 o   53.202   3.8917   27.515   4.0557   34.046   6.6012   23.555   5.1404   58.072   5.6836   48.331   5.3178 9.740475 7.783479 
1 1 1    8   25   16 o   73.659   3.0557   54.081   4.4614   44.782   6.0240   65.376   6.6395   66.692   4.5163   80.627   4.1174 -13.93459 6.111493 
1 1 1    8   25   17 f   72.755   3.0714   53.822   4.4222   58.214   6.0049   48.617   6.5368   76.075   3.9467   69.436   4.7070 6.638824 6.142720 
1 1 1    8   25   18 o  135.757   3.0422  185.803   8.2528  188.929   11.494  182.476   11.857  136.961   4.1960  134.553   4.4062 2.408401 6.084473 
1 1 1    8   25   19 o  106.518   2.9337  115.030   6.2111  123.291   8.5386  105.747   9.0513  110.660   3.8580  102.376   4.4207 8.283913 5.867423 
1 1 1    8   25   20 o   45.387   3.7697   20.745   3.2618   20.378   4.0280   21.444   5.5594   44.906   4.4850   45.868   6.0602 -0.9623718 7.539314 
1 1 1    8   25   21 o   36.049   4.7196   13.161   3.4028   13.161   3.4028  ?   ?    36.049   4.7196  ?   ?       ?      ? 
1 1 1    8   25   22 o   49.582   3.6860   24.790   3.6552   24.790   3.6552  ?   ?    49.582   3.6860  ?   ?       ?      ? 
1 1 1    8   25   23 o   24.167   5.1042   6.1671   2.3907   6.1671   2.3907  ?   ?    24.167   5.1042  ?   ?       ?      ? 
1 1 1    8   25   24 o  152.994   4.5237  237.548   13.842  237.548   13.842  ?   ?   152.994   4.5237  ?   ?       ?      ? 
1 1 1    8   25   25 o   69.626   4.6102   49.297   6.4198   49.297   6.4198  ?   ?    69.626   4.6102  ?   ?       ?      ? 
1 1 1    8   25   26 o   61.023   3.3199   38.626   3.6664   39.624   4.3779   36.280   6.7093   62.620   3.4956   59.426   5.6451 3.194466 6.639778 
1 1 1    8   25   27 o   24.288   4.3616   5.1241   1.8139   4.1545   2.0283   8.9970   4.0538   19.779   5.0968   28.796   7.0792 -9.016256 8.723145 
1 1 1    8   25   28 o   24.967   4.2317   7.3679   2.1576   9.3215   2.6317   3.3623   3.7684   30.251   4.3496   19.683   7.2601 10.56882 8.463337 
1 1 1    8   25   29 o   39.089   3.6265   14.384   2.6461   12.226   3.1339   19.743   4.9386   34.554   4.5348   43.624   5.6604 -9.070618 7.252928 
1 1 1    8   25   30 o   40.758   3.2813   15.773   2.5493   13.056   3.0853   21.619   4.5260   35.717   4.3190   45.799   4.9412 -10.08189 6.562692 
1 1 1    8   25   31 o   45.556   5.0352   21.555   4.4885   25.654   7.3289   19.095   5.6779   48.739   7.5185   42.374   6.6998 6.365261 10.07048 
1 1 1    8   25   32 o   16.702   4.8643   1.2702   2.5235   1.7747   4.2502   0.9954   3.1361   18.090   7.3950   15.313   6.3213 2.776642 9.728516 
1 1 1    8   25   33 o   49.047   4.2491   25.796   4.1154   28.496   5.6252   22.687   6.0368   52.112   5.3972   45.983   6.5642 6.129459 8.498172 
1 1 1    8   25   34 o   30.707   4.6955   10.404   2.9800   16.582   4.3691   5.0292   4.0749   39.580   5.5193   21.833   7.5979 17.74705 9.391008 
1 1 1    8   25   35 o   42.115   4.4496   19.291   3.7414   18.764   5.3962   19.779   5.1919   41.442   6.5106   42.787   6.0670 -1.345829 8.899294 
1 1 1    8   25   36 o   44.728   4.4919   21.927   4.0000   23.257   5.5382   20.476   5.7835   46.371   5.9716   43.085   6.7118 3.286091 8.983791 
1 1 1    8   25   37 o   48.158   4.2146   25.247   4.0364   24.272   5.3917   26.491   6.0883   47.280   5.7019   49.036   6.2081 -1.755726 8.429247 
1 1 1    8   25   38 o   32.014   6.0013   11.891   3.6562   15.123   6.7182   10.530   4.3580   34.222   9.4905   29.806   7.3479 4.416843 12.00251 
1 1 1    8   25   39 o   35.717   5.9337   15.749   4.1174   17.295   6.4554   14.688   5.3460   36.790   8.8650   34.645   7.8896 2.145000 11.86734 
1 1 1    8   25   40 o   26.631   5.8321   9.0542   3.4168   8.9520   5.0636   9.1396   4.6297   26.370   8.4756   26.893   8.0135 -0.5229950 11.66415 
1 1 1    8   25   41 o   20.973   6.9910   0.4217   3.8903   9.3711   14.678  -0.2545   4.0346   27.009   12.298   14.936   6.6526 12.07331 13.98203 
1 1 1    8   25   42 f   27.870   5.7721   10.125   3.3602   11.174   5.4084   9.4654   4.2882   28.572   8.6913   27.168   7.5980 1.404129 11.54421 
1 1 1    8   25   43 o   21.106   5.2774   4.4628   2.7962   9.4741   4.8167   1.9155   3.4341   26.310   8.2428   15.902   6.5926 10.40777 10.55486 
1 1 1    8   25   44 o   12.700   6.0803  -3.6990   4.3736  -3.6990   4.3736  ?   ?    12.700   6.0803  ?   ?       ?      ? 
1 1 1    8   25   45 o   16.407   7.3758   0.8488   5.0631   0.8488   5.0631  ?   ?    16.407   7.3758  ?   ?       ?      ? 
1 1 1    8   25   46 o   11.585   5.5950  -3.9262   3.9112  -3.9262   3.9112  ?   ?    11.585   5.5950  ?   ?       ?      ? 
1 1 1    8   26    0 o   72.883   2.8112   53.669   5.7588   53.669   5.7588   53.669   5.7588   72.883   3.9757   72.883   3.9757 -0.000000 0.000000 
1 1 1    8   26    1 o   77.525   2.6184   60.352   4.0474   54.735   5.7062   66.040   5.7418   73.880   3.8618   81.170   3.5369 -7.289673 5.236740 
1 1 1    8   26    2 o   56.847   3.0251   32.402   3.4359   32.967   4.9887   31.892   4.7391   57.314   4.3521   56.379   4.2029 0.9354858 6.050179 
1 1 1    8   26    3 o  142.908   2.5834  204.741   7.3836  207.177   10.476  202.338   10.408  143.754   3.6439  142.063   3.6631 1.690735 5.166854 
1 1 1    8   26    4 o  135.595   2.5868  184.327   7.0149  186.097   9.9822  182.599   9.8600  136.238   3.6635  134.952   3.6532 1.285446 5.173690 
1 1 1    8   26    5 o  125.514   3.0845  158.036   7.7400  153.574   10.773  162.796   11.128  123.686   4.3550  127.343   4.3691 -3.657646 6.168911 
1 1 1    8   26    6 o  104.786   2.7989  110.498   5.7453  108.518   9.0487  111.836   7.4366  103.960   4.3520  105.612   3.5207 -1.651497 5.597813 
1 1 1    8   26    7 o  180.208   3.3316  326.391   12.007  328.833   17.053  323.990   16.909  180.876   4.7141  179.540   4.7090 1.336060 6.663116 
1 1 1    8   26    8 o   51.316   3.0890   26.491   3.1648   24.782   4.4864   28.184   4.4651   49.658   4.5173   52.974   4.2145 -3.315399 6.178032 
1 1 1    8   26    9 o  151.771   2.5984  231.161   7.8864  234.864   11.139  227.439   11.167  152.995   3.6404  150.547   3.7088 2.447388 5.196878 
1 1 1    8   26   10 o  103.093   2.5062  106.640   5.1670  107.588   7.2816  105.679   7.3331  103.557   3.5157  102.629   3.5726 0.9282913 5.012399 
1 1 1    8   26   11 o   37.139   4.5939   13.820   3.2456   15.719   5.3477   12.712   4.0838   38.781   7.1640   35.496   5.7525 3.285748 9.187716 
1 1 1    8   26   12 o   34.106   4.3518   11.771   2.8864   14.346   4.3696   9.7785   3.8445   37.698   5.7955   30.514   6.4935 7.183886 8.703652 
1 1 1    8   26   13 o  112.094   3.9238  125.693   7.9748  124.160   9.4344  129.530   14.925  111.123   4.2450  113.065   6.6002 -1.941833 7.847511 
1 1 1    8   26   14 o  110.338   4.5769  125.176   9.9229  135.067   13.212  112.379   15.029  115.578   5.7157  105.099   7.1500 10.47901 9.153720 
1 1 1    8   26   15 o   92.062   2.9509   85.194   5.4275   82.929   7.4705   87.727   7.8987   90.776   4.1148   93.348   4.2308 -2.572151 5.901797 
1 1 1    8   26   16 o   96.423   2.7087   93.373   5.0957   92.838   6.5169   94.215   8.1743   96.130   3.3896   96.717   4.2259 -0.5864258 5.417363 
1 1 1    8   26   17 f  148.453   3.4049  215.773   8.9899  208.025   10.449  237.840   17.636  143.810   3.6331  153.096   5.7597 -9.286652 6.809791 
1 1 1    8   26   18 o   13.326   5.5709   0.3543   2.4843   0.3543   2.4843  ?   ?    13.326   5.5709  ?   ?       ?      ? 
1 1 1    8   26   19 o  151.557   3.5789  231.333   10.848  231.333   10.848  ?   ?   151.557   3.5789  ?   ?       ?      ? 
1 1 1    8   26   20 o   46.417   3.8111   21.731   3.5380   21.731   3.5380  ?   ?    46.417   3.8111  ?   ?       ?      ? 
1 1 1    8   26   21 o   94.027   4.0882   90.194   6.4623   90.069   7.3678   90.609   13.455   94.435   3.9010   93.618   7.1859 0.8170166 8.176429 
1 1 1    8   26   22 o   60.390   4.0542   34.372   3.6982   32.921   4.0310   42.084   9.2947   57.121   3.5285   63.659   7.3004 -6.538208 8.108353 
1 1 1    8   26   23 o   37.201   3.5238   14.273   2.4499   14.628   2.9983   13.561   4.2496   38.030   3.9421   36.372   5.8419 1.657593 7.047545 
1 1 1    8   26   24 o   58.385   3.9801   34.507   4.5975   31.961   5.9969   38.137   7.1605   55.875   5.3663   60.895   5.8794 -5.019470 7.960221 
1 1 1    8   26   25 o   19.410   4.2511   3.9356   1.7638   4.2550   2.1172   3.2110   3.1889   20.023   5.2300   18.797   6.7034 1.225782 8.502251 
1 1 1    8   26   26 o   16.540   5.0998  -0.4315   2.8092   0.7975   5.5076  -0.8636   3.2660   19.383   8.2080   13.697   6.0548 5.685549 10.19960 
1 1 1    8   26   27 o   33.006   5.7096   11.064   3.4519   14.668   6.5613   9.6850   4.0590   36.156   9.0789   29.855   6.9261 6.301527 11.41917 
1 1 1    8   26   28 o   84.261   3.3533   72.819   5.3800   72.650   6.6633   73.135   9.1189   84.458   3.9447   84.064   5.4238 0.3944931 6.706598 
1 1 1    8   26   29 f   58.160   3.3028   33.477   3.7334   29.688   4.6617   40.253   6.2344   53.852   4.3282   62.468   4.9901 -8.615940 6.605672 
1 1 1    8   26   30 f   39.246   3.2442   14.745   2.3476   13.168   2.7638   18.830   4.4489   35.913   3.8478   42.578   5.2244 -6.665264 6.488439 
1 1 1    8   26   31 o   26.804   4.3640   7.4836   2.0046   7.2965   2.2670   8.1542   4.2918   26.649   4.2535   26.958   7.6214 -0.3093719 8.727963 
1 1 1    8   26   32 o   41.607   4.5860   18.849   3.7013   17.056   5.3530   20.490   5.1235   39.192   7.0895   44.022   5.8192 -4.830227 9.171911 
1 1 1    8   26   33 o   26.821   5.3306   7.9989   3.0087   6.0221   4.0092   10.547   4.5522   23.319   7.5464   30.323   7.5309 -7.004704 10.66122 
1 1 1    8   26   34 o   24.564   5.3462   6.9720   2.9101   5.8369   4.4121   7.8461   3.8716   23.005   7.9155   26.122   7.1882 -3.117306 10.69236 
1 1 1    8   26   35 o   16.230   4.7302  -0.3707   2.4716   4.5883   4.4306  -2.6112   2.9780   21.244   7.8650   11.215   5.2574 10.02914 9.460334 
1 1 1    8   26   36 o   18.637   5.4856   2.2338   3.2360   1.7731   5.7221   2.4505   3.9237   19.370   8.2898   17.903   7.1865 1.466900 10.97119 
1 1 1    8   26   37 o   57.203   4.6272   36.430   5.1628   36.652   8.2241   36.286   6.6325   56.669   7.2562   57.736   5.7438 -1.066872 9.254416 
1 1 1    8   26   38 o   14.642   4.5011  -0.0063   2.3886   1.5780   3.9226  -0.9399   3.0113   16.725   6.9966   12.559   5.6647 4.165579 9.002240 
1 1 1    8   26   39 o   55.914   6.1432   35.217   6.8698   35.217   6.8698  ?   ?    55.914   6.1432  ?   ?       ?      ? 
1 1 1    8   26   40 o   26.900   6.9592   10.099   4.4763   1.0967   15.109   10.965   4.6867   24.268   11.519   29.532   7.8128 -5.264053 13.91831 
1 1 1    8   26   41 o   26.699   5.5485   8.7481   3.1130   11.751   5.0467   6.9042   3.9550   29.950   8.1918   23.448   7.4859 6.502138 11.09700 
1 1 1    8   26   42 o   15.505   4.7620   0.8948   2.5534   2.2980   4.5845   0.2637   3.0744   17.492   7.4510   13.517   5.9319 3.975533 9.523958 
1 1 1    8   26   43 o   11.664   5.6387  -4.6569   4.0091  -4.6569   4.0091  ?   ?    11.664   5.6387  ?   ?       ?      ? 
1 1 1    8   26   44 o   21.223   8.0342   6.1096   4.6816   6.1096   4.6816  ?   ?    21.223   8.0342  ?   ?       ?      ? 
1 1 1    8   26   45 o   17.276   7.5998   2.2418   5.0711   2.2418   5.0711  ?   ?    17.276   7.5998  ?   ?       ?      ? 
1 1 1    8   27    0 f  115.219   2.5244  133.344   8.2094  133.344   8.2094  133.344   8.2094  115.219   3.5701  115.219   3.5701 -0.000000 0.000000 
1 1 1    8   27    1 o   56.220   3.1170   31.761   3.5018   31.808   4.8559   31.709   5.0547   56.270   4.3148   56.171   4.4994 0.9915161E-01 6.233957 
1 1 1    8   27    2 o  180.019   2.7427  325.164   9.8728  333.112   14.111  317.542   13.818  182.174   3.8729  177.864   3.8845 4.310654 5.485326 
1 1 1    8   27    3 o  195.795   2.8250  384.908   11.062  382.262   15.659  387.545   15.629  195.120   4.0126  196.471   3.9775 -1.350677 5.649908 
1 1 1    8   27    4 o   69.210   3.2124   48.085   4.3027   48.420   7.0465   47.885   5.4332   69.356   5.0799   69.063   3.9336 0.2936707 6.424832 
1 1 1    8   27    5 f  133.769   2.8701  179.384   7.5198  181.292   11.935  178.127   9.6838  134.302   4.4433  133.236   3.6341 1.065430 5.740142 
1 1 1    8   27    6 o  119.614   2.9447  143.917   6.8356  142.935   11.078  144.521   8.6861  119.218   4.6463  120.011   3.6189 -0.7929611 5.889382 
1 1 1    8   27    7 o  111.824   3.6829  121.140   7.7095  139.576   13.963  113.055   9.2467  117.590   5.9373  106.059   4.3592 11.53139 7.365760 
1 1 1    8   27    8 o  107.828   3.8257  117.991   7.6668  115.024   13.550  119.389   9.2983  106.662   6.3520  108.994   4.2655 -2.332054 7.651322 
1 1 1    8   27    9 o  109.601   3.7639  124.785   6.8356  114.435   14.222  127.894   7.7949  106.302   6.6896  112.900   3.4521 -6.597946 7.527781 
1 1 1    8   27   10 o  159.434   3.7333  257.741   10.273  253.476   20.535  259.165   11.864  158.211   6.4898  160.657   3.6924 -2.446304 7.466689 
1 1 1    8   27   11 o  106.044   3.0481  113.203   6.4608  110.506   9.2246  115.799   9.0517  104.790   4.4014  107.298   4.2180 -2.507813 6.096247 
1 1 1    8   27   12 o   59.378   5.4237   39.638   4.5095   41.341   4.9775   31.839   10.653   64.123   3.8812   54.633   10.129 9.489967 10.84736 
1 1 1    8   27   13 o  105.470   4.2467  112.014   8.9579  112.014   8.9579  ?   ?   105.470   4.2467  ?   ?       ?      ? 
1 1 1    8   27   14 o   67.922   3.8727   45.345   4.4793   44.161   5.1025   49.322   9.3535   66.253   3.8508   69.590   6.7204 -3.337021 7.745467 
1 1 1    8   27   15 o   94.572   3.6419   90.044   5.7889   89.658   6.5906   91.347   12.111   94.431   3.4896   94.713   6.3934 -0.2820282 7.283748 
1 1 1    8   27   16 o   68.737   4.1086   46.837   5.2595   44.838   6.3106   51.385   9.5177   66.588   4.7385   70.886   6.7134 -4.298714 8.217237 
1 1 1    8   27   17 o   15.087   4.8368  -0.6153   2.1884  -0.3413   2.3422  -2.4981   6.1402   12.048   5.2323   18.126   8.1363 -6.078430 9.673525 
1 1 1    8   27   18 f   85.005   4.0395   72.581   6.0330   71.441   6.9995   75.877   11.898   84.098   4.1615   85.913   6.9247 -1.814301 8.078967 
1 1 1    8   27   19 o   60.368   4.6716   39.574   4.1469   40.724   4.5707   34.220   9.8615   63.558   3.5957   57.178   8.6236 6.380054 9.343227 
1 1 1    8   27   20 o   39.138   3.4640   15.408   2.6118   14.966   3.2598   16.202   4.3651   38.443   4.2398   39.833   5.4792 -1.390472 6.927982 
1 1 1    8   27   21 o   84.747   3.2928   70.989   5.3394   66.579   6.5616   79.634   9.1865   81.116   4.0445   88.377   5.1973 -7.260704 6.585640 
1 1 1    8   27   22 o   92.149   2.7259   85.852   4.8476   85.756   6.1028   86.016   7.9795   92.216   3.3090   92.081   4.3329 0.1351013 5.451874 
1 1 1    8   27   23 o   62.247   4.4722   40.223   5.4555   39.179   8.5443   40.942   7.0885   61.345   6.9642   63.148   5.6126 -1.803200 8.944350 
1 1 1    8   27   24 o   82.882   3.4603   72.381   5.3611   77.270   6.6484   63.291   9.0652   87.350   3.8056   78.414   5.7803 8.935959 6.920608 
1 1 1    8   27   25 o   66.887   3.5006   46.624   4.3921   48.442   5.4173   43.136   7.5029   69.105   3.9196   64.668   5.8011 4.437027 7.001124 
1 1 1    8   27   26 o  103.771   3.3130  108.013   6.6387  102.340   8.2738  118.267   11.123  100.280   4.1253  107.261   5.1852 -6.981575 6.626090 
1 1 1    8   27   27 o   52.075   4.6872   28.158   4.7715   30.470   7.7129   26.724   6.0732   53.545   7.2022   50.605   6.0006 2.940922 9.374380 
1 1 1    8   27   28 o   24.993   5.2612   6.8519   2.8077   6.4618   4.3565   7.1290   3.6719   24.509   7.8600   25.478   6.9958 -0.9692345 10.52238 
1 1 1    8   27   29 o   43.706   4.2355   19.941   3.6775   23.394   5.4190   16.994   5.0070   47.279   5.7309   40.132   6.2382 7.147457 8.470973 
1 1 1    8   27   30 o   98.806   3.1651  100.666   5.5700  100.713   6.5440  100.541   10.612   99.530   3.2874   98.082   5.4095 1.448044 6.330103 
1 1 1    8   27   31 o   97.974   3.2807  104.133   5.6037  109.938   6.6117   89.326   10.559  103.965   3.1798   91.982   5.7395 11.98300 6.561492 
1 1 1    8   27   32 o   39.997   3.5585   16.004   2.4895   15.224   2.8642   18.415   5.0345   38.513   3.7185   41.481   6.0684 -2.968010 7.117068 
1 1 1    8   27   33 o   18.539   4.9928   2.6858   2.5424   4.6770   4.1219   1.4632   3.2300   21.222   7.6159   15.856   6.4583 5.366647 9.985530 
1 1 1    8   27   34 o   26.814   5.7574   6.6873   3.1745   13.862   6.1478   4.0787   3.7069   33.628   8.9719   20.001   7.2178 13.62752 11.51483 
1 1 1    8   27   35 o   20.511   5.3006   2.8504   3.1001   8.3429   4.8746  -0.8798   4.0172   26.311   8.3017   14.711   6.5929 11.59979 10.60118 
1 1 1    8   27   36 o   35.637   4.9249   14.810   3.4073   10.406   4.8296   19.173   4.8078   29.287   8.0150   41.988   5.7253 -12.70103 9.849797 
1 1 1    8   27   37 o   48.327   4.4562   25.958   4.2898   27.820   6.4257   24.461   5.7618   49.754   6.4574   46.900   6.1427 2.854290 8.912425 
1 1 1    8   27   38 o   16.566   7.4149  -0.2370   5.0674  -0.2370   5.0674  ?   ?    16.566   7.4149  ?   ?       ?      ? 
1 1 1    8   27   39 o   17.504   5.0595   2.4303   2.6551   2.4031   4.8056   2.4422   3.1855   18.377   7.7188   16.631   6.5431 1.746429 10.11891 
1 1 1    8   27   40 o   10.067   3.4503  -3.6609   2.0158  -5.7175   3.6614  -2.7664   2.4148   10.643   5.1991   9.4904   4.5374 1.152959 6.900649 
1 1 1    8   27   41 o   28.027   5.8535   10.675   3.4914   11.435   5.2132   10.058   4.7015   28.738   8.4902   27.317   8.0603 1.421383 11.70692 
1 1 1    8   27   42 o   23.054   7.1720   6.4995   6.4811  -4.1111   15.035   8.9212   7.1827   21.435   10.486   24.673   9.7876 -3.237192 14.34407 
1 1 1    8   27   43 o   45.302   5.7968   23.415   4.6753   17.515   5.3764   41.711   9.4681   36.197   7.6616   54.407   8.7011 -18.21075 11.59354 
1 1 1    8   27   44 o   17.121   5.1655   2.3031   3.1763   4.0131   4.5416   0.6659   4.4439   18.713   7.6461   15.529   6.9474 3.183946 10.33100 
1 1 1    8   28    0 o   98.011   3.3655   97.038   9.2829   97.038   9.2829   97.038   9.2829   98.011   4.7596   98.011   4.7596 -0.000000 0.000000 
1 1 1    8   28    1 o  173.051   3.3946  301.444   11.737  318.940   16.684  284.301   16.514  178.050   4.6852  168.053   4.9135 9.997101 6.789197 
1 1 1    8   28    2 f   97.639   3.2413   95.882   6.3280   96.264   9.0578   95.518   8.8444   97.823   4.6297   97.455   4.5377 0.3683548 6.482617 
1 1 1    8   28    3 o  151.806   3.2710  231.782   9.9282  224.074   13.933  239.734   14.151  149.234   4.6680  154.378   4.5833 -5.143906 6.541931 
1 1 1    8   28    4 o  206.286   3.6270  429.381   14.922  391.466   21.049  467.689   21.158  197.052   5.3410  215.519   4.9086 -18.46724 7.254052 
1 1 1    8   28    5 o  131.367   3.2451  173.645   8.5244  173.791   11.947  173.494   12.167  131.431   4.5448  131.303   4.6332 0.1277161 6.490129 
1 1 1    8   28    6 o   39.640   5.5012   17.638   4.2562   26.329   5.8404   7.7960   6.2154   51.057   5.7196   28.224   9.3989 22.83258 11.00237 
1 1 1    8   28    7 o  151.170   2.9642  229.442   8.7094  228.226   11.068  231.418   14.113  150.744   3.6713  151.596   4.6548 -0.8513794 5.928363 
1 1 1    8   28    8 o   83.516   3.8575   70.106   6.4432   70.106   6.4432  ?   ?    83.516   3.8575  ?   ?       ?      ? 
1 1 1    8   28    9 o  178.368   3.8286  319.865   13.658  319.865   13.658  ?   ?   178.368   3.8286  ?   ?       ?      ? 
1 1 1    8   28   10 o  186.810   4.7862  352.067   17.882  352.067   17.882  ?   ?   186.810   4.7862  ?   ?       ?      ? 
1 1 1    8   28   11 o   41.334   5.8972   17.324   4.8750   17.324   4.8750  ?   ?    41.334   5.8972  ?   ?       ?      ? 
1 1 1    8   28   12 o   97.335   3.9086   96.773   7.0829   98.212   8.6123   93.766   12.450   98.700   4.3629   95.971   6.4865 2.728844 7.817227 
1 1 1    8   28   13 o  114.333   3.8255  133.401   8.0479  134.831   9.6819  130.204   14.477  115.642   4.1862  113.024   6.4042 2.617622 7.651014 
1 1 1    8   28   14 o   51.562   3.8152   26.136   3.8226   23.653   4.7791   30.545   6.3690   48.331   4.9441   54.793   5.8119 -6.461517 7.630341 
1 1 1    8   28   15 o   19.863   5.2103   2.1952   2.5690   0.8130   3.0104   5.8988   4.9279   15.116   6.2089   24.610   8.3690 -9.493519 10.42069 
1 1 1    8   28   16 o   45.930   3.0890   21.329   2.8366   21.286   3.9604   21.375   4.0647   45.887   4.3154   45.972   4.4209 -0.8422852E-01 6.177928 
1 1 1    8   28   17 o   64.823   2.6300   42.239   3.4036   39.942   4.6481   44.894   4.9976   62.933   3.6929   66.712   3.7457 -3.778618 5.259998 
1 1 1    8   28   18 o  150.969   2.5824  230.137   7.7925  234.426   10.899  225.652   11.146  152.438   3.5749  149.501   3.7276 2.936966 5.164764 
1 1 1    8   28   19 o   49.869   3.1953   25.411   3.1639   22.708   4.5725   27.894   4.3825   47.254   4.8382   52.484   4.1750 -5.230118 6.390580 
1 1 1    8   28   20 o   88.977   2.7093   79.420   4.7838   84.783   7.3211   75.424   6.3196   91.536   3.9990   86.419   3.6563 5.116394 5.418588 
1 1 1    8   28   21 o   84.463   2.9085   72.286   4.9102   71.052   6.8054   73.625   7.0917   83.725   4.0641   85.200   4.1618 -1.474472 5.816985 
1 1 1    8   28   22 o   49.771   3.3841   24.785   3.2962   27.524   5.3406   23.100   4.1894   51.874   5.1477   47.668   4.3944 4.206711 6.768225 
1 1 1    8   28   23 o   88.391   3.6917   78.645   6.0678   83.907   10.935   76.303   7.2938   90.119   6.0668   86.663   4.2081 3.456001 7.383404 
1 1 1    8   28   24 o   31.507   4.4152   11.087   2.6202   12.886   3.3457   8.2343   4.2137   35.519   4.7097   27.494   7.4697 8.025442 8.830496 
1 1 1    8   28   25 f  129.455   3.3555  167.340   7.7619  162.100   9.0634  181.755   15.033  126.425   3.5845  132.484   5.6735 -6.058807 6.710979 
1 1 1    8   28   26 o   56.048   3.3449   32.943   3.4041   33.971   4.0824   30.600   6.1667   57.844   3.5288   54.252   5.6834 3.591930 6.689769 
1 1 1    8   28   27 f   25.070   4.4411   5.7923   2.0402   4.3786   2.3676   9.8694   4.0208   20.191   5.6454   29.948   6.8573 -9.757059 8.882179 
1 1 1    8   28   28 o   65.809   3.1628   44.779   3.7474   45.117   4.4398   43.943   6.9879   66.647   3.3308   64.971   5.3777 1.675491 6.325651 
1 1 1    8   28   29 o   36.146   4.6846   14.372   3.2574   10.298   4.5661   18.594   4.6484   30.180   7.5711   42.112   5.5191 -11.93235 9.369231 
1 1 1    8   28   30 o   24.503   4.5147   5.4324   2.0208   4.0263   2.3178   9.8879   4.1259   19.327   5.6457   29.680   7.0466 -10.35318 9.029305 
1 1 1    8   28   31 o  102.476   3.4295  107.405   7.0288  107.405   7.0288  ?   ?   102.476   3.4295  ?   ?       ?      ? 
1 1 1    8   28   32 o   31.427   3.9737   9.6619   2.3461   6.7661   2.8691   15.505   4.0757   24.641   5.8927   38.213   5.3328 -13.57137 7.947492 
1 1 1    8   28   33 o   22.514   5.5806   2.4620   3.1858   11.766   6.0829  -1.0545   3.7397   30.896   9.1813   14.132   6.3464 16.76402 11.16120 
1 1 1    8   28   34 o   16.616   4.6376   0.9725   2.4232   4.6908   3.8248  -1.5209   3.1321   20.825   7.3498   12.408   5.6578 8.417468 9.275292 
1 1 1    8   28   35 o   45.738   4.5376   22.617   4.0951   28.196   6.3809   18.710   5.3398   50.478   6.3205   40.998   6.5122 9.479630 9.075120 
1 1 1    8   28   36 o   26.121   5.6457   8.7575   3.3494   5.3812   5.8534   10.401   4.0841   22.552   8.8705   29.690   6.9864 -7.137875 11.29138 
1 1 1    8   28   37 o   17.077   5.1484   1.1728   2.7194   3.2924   5.4421   0.4674   3.1395   19.970   8.2903   14.183   6.1071 5.787627 10.29688 
1 1 1    8   28   38 o   23.639   8.6227   6.9510   5.3027   6.9510   5.3027  ?   ?    23.639   8.6227  ?   ?       ?      ? 
1 1 1    8   28   39 o   24.861   6.7918   7.8015   3.8188   1.1134   15.256   8.2486   3.9444   23.967   11.446   25.755   7.3145 -1.787405 13.58356 
1 1 1    8   28   40 o   17.612   7.7014   1.7031   5.1438   1.7031   5.1438  ?   ?    17.612   7.7014  ?   ?       ?      ? 
1 1 1    8   28   41 o   20.563   6.8299   0.5960   6.9572  -2.3351   12.490   1.9146   8.3771   20.863   10.057   20.263   9.2434 0.6003456 13.65982 
1 1 1    8   28   42 o   15.945   5.4050  -3.4377   3.7748  -5.4747   4.2659   3.9132   8.1036   11.593   5.6535   20.297   9.2139 -8.703813 10.81006 
1 1 1    8   28   43 o   26.529   5.6905   9.6680   3.6996   4.2585   5.0804   15.775   5.3981   19.285   8.0083   33.773   8.0867 -14.48818 11.38097 
1 1 1    8   29    0 o   8.9739   4.3247  -1.5087   3.2168  -1.5087   3.2168  -1.5087   3.2168   8.9739   6.1161   8.9739   6.1161 -0.000000 0.000000 
1 1 1    8   29    1 o   51.341   3.4082   26.343   3.4802   22.878   4.6996   30.551   5.1787   47.626   4.9339   55.056   4.7031 -7.430954 6.816370 
1 1 1    8   29    2 o  211.307   3.2749  451.135   13.568  456.132   17.593  443.802   21.315  212.920   4.1315  209.694   5.0823 3.225632 6.549724 
1 1 1    8   29    3 o   84.724   2.8820   72.999   4.8136   77.914   6.4298   66.732   7.2606   88.054   3.6510   81.394   4.4602 6.660263 5.763926 
1 1 1    8   29    4 o  128.713   2.8433  168.158   7.1856  175.337   9.4297  158.216   11.097  132.100   3.5691  125.326   4.4271 6.774780 5.686655 
1 1 1    8   29    5 o  178.438   3.0548  323.082   10.682  333.679   13.921  307.908   16.658  182.161   3.8209  174.715   4.7672 7.445755 6.109503 
1 1 1    8   29    6 o  165.928   2.9917  281.487   9.6879  299.814   12.654  255.535   15.058  172.698   3.6638  159.158   4.7306 13.53947 5.983490 
1 1 1    8   29    7 o   82.263   2.8570   67.865   4.6758   65.804   6.2583   70.469   7.0348   80.876   3.8690   83.649   4.2049 -2.772644 5.714097 
1 1 1    8   29    8 o   36.889   4.2498   13.414   3.0503   12.212   3.8246   15.516   5.0566   34.726   5.5068   39.051   6.4744 -4.324787 8.499543 
1 1 1    8   29    9 o   68.843   3.3536   47.100   4.3151   45.769   5.2086   50.012   7.7050   67.432   3.8621   70.255   5.4835 -2.823975 6.707111 
1 1 1    8   29   10 o   94.812   2.8330   91.692   5.2583   96.834   6.8889   84.514   8.1394   98.119   3.5105   91.505   4.4476 6.614319 5.666044 
1 1 1    8   29   11 o   17.000   5.5729  -2.3035   3.1574  -2.1263   3.4139  -3.3517   8.3027   13.009   5.9252   20.991   9.4403 -7.982490 11.14574 
1 1 1    8   29   12 o   50.287   4.1965   25.484   3.5534   26.311   7.4367   25.239   4.0450   50.557   7.3547   50.017   4.0436 0.5397224 8.393017 
1 1 1    8   29   13 o   84.704   3.4254   68.932   5.1869   81.259   10.234   64.672   6.0168   89.312   5.7295   80.097   3.7560 9.214409 6.850873 
1 1 1    8   29   14 o   57.359   3.9803   29.696   3.9391   41.486   8.4780   26.451   4.4484   63.575   6.6677   51.143   4.3489 12.43173 7.960629 
1 1 1    8   29   15 o   56.076   3.0429   31.862   3.3939   31.343   5.0482   32.290   4.5846   55.623   4.5379   56.530   4.0551 -0.9069176 6.085734 
1 1 1    8   29   16 o   47.095   3.3148   22.386   3.0961   23.522   4.7393   21.540   4.0893   48.095   4.9271   46.096   4.4356 1.998852 6.629568 
1 1 1    8   29   17 o   97.639   2.7797   96.288   5.3620   97.124   8.2659   95.681   7.0455   97.922   4.2207   97.356   3.6184 0.5657654 5.559411 
1 1 1    8   29   18 o   49.192   3.4120   24.658   3.3197   29.520   4.7837   20.141   4.6105   53.943   4.4340   44.440   5.1872 9.503075 6.824080 
1 1 1    8   29   19 f   41.522   3.6160   18.324   2.8758   13.613   4.3203   22.073   3.8535   36.382   5.9373   46.662   4.1292 -10.27983 7.231999 
1 1 1    8   29   20 o   47.875   3.0423   23.294   2.9101   23.004   4.1942   23.563   4.0410   47.569   4.4085   48.181   4.1936 -0.6124039 6.084510 
1 1 1    8   29   21 o   43.704   3.4576   19.730   2.9846   21.777   4.0690   17.346   4.3911   46.273   4.3968   41.135   5.3373 5.137302 6.915123 
1 1 1    8   29   22 o   58.937   4.0829   36.715   4.0994   34.014   8.1810   37.620   4.7370   56.967   7.1804   60.907   3.8887 -3.939388 8.165808 
1 1 1    8   29   23 o   68.594   2.8645   48.545   3.8167   51.225   4.9328   44.549   6.0247   71.138   3.4671   66.050   4.5607 5.087784 5.728917 
1 1 1    8   29   24 o   63.629   3.3466   40.649   3.8242   39.521   4.4835   43.660   7.3262   62.392   3.5930   64.866   5.6472 -2.473888 6.693285 
1 1 1    8   29   25 o  134.892   3.4401  186.359   8.1957  185.266   9.5654  189.380   15.894  135.060   3.5412  134.723   5.8988 0.3370056 6.880141 
1 1 1    8   29   26 o   68.842   2.8579   48.664   3.8005   49.258   4.8108   47.677   6.1987   69.609   3.4556   68.075   4.5528 1.533684 5.715723 
1 1 1    8   29   27 o   33.179   3.6635   10.299   2.2466   7.4109   2.7093   16.655   4.0197   26.260   5.3442   40.098   5.0124 -13.83804 7.326960 
1 1 1    8   29   28 o   31.977   3.8392   10.662   2.3841   9.6736   3.0936   12.107   3.7414   30.001   5.3480   33.953   5.5097 -3.951904 7.678367 
1 1 1    8   29   29 o   44.444   3.3930   20.001   2.9579   15.327   3.8827   26.465   4.5660   38.318   5.0665   50.570   4.5145 -12.25230 6.786031 
1 1 1    8   29   30 o   33.192   5.8941   12.651   3.6289   13.563   6.8539   12.295   4.2776   33.233   9.7086   33.151   6.6862 0.8225632E-01 11.78819 
1 1 1    8   29   31 o   43.536   5.4650   22.002   4.0919   20.834   7.7431   22.454   4.8199   41.054   9.5936   46.018   5.2370 -4.964367 10.92993 
1 1 1    8   29   32 o   19.585   4.2084   4.2998   1.7659   4.7255   2.1350   3.3780   3.1418   20.721   5.1643   18.448   6.6461 2.273394 8.416708 
1 1 1    8   29   33 o   31.856   4.0608   10.697   2.4036   9.7234   2.9287   12.706   4.2072   30.280   4.8360   33.432   6.5248 -3.152218 8.121570 
1 1 1    8   29   34 o   34.558   5.7165   14.951   4.0040   10.614   6.2254   18.011   5.2291   28.885   9.4064   40.231   6.4987 -11.34617 11.43303 
1 1 1    8   29   35 o   56.504   3.9233   34.787   4.3490   34.984   6.8279   34.652   5.6415   56.169   6.0780   56.840   4.9626 -0.6707840 7.846597 
1 1 1    8   29   36 o   27.300   5.6567   9.1286   3.2177   10.447   5.2125   8.3170   4.0899   28.536   8.5030   26.065   7.4628 2.471149 11.31347 
1 1 1    8   29   37 o   20.123   7.8660   4.2280   4.5841   4.2280   4.5841  ?   ?    20.123   7.8660  ?   ?       ?      ? 
1 1 1    8   29   38 o   39.330   7.5945   15.685   4.0311   36.598   13.489   13.634   4.2242   44.594   13.759   34.065   6.4349 10.52871 15.18906 
1 1 1    8   29   39 o   21.988   6.5389   5.3719   4.4699   4.8287   5.2029   6.9025   8.7339   20.586   8.2706   23.390   10.130 -2.803972 13.07771 
1 1 1    8   29   40 o   22.663   8.4174   6.7545   5.0831   6.7545   5.0831  ?   ?    22.663   8.4174  ?   ?       ?      ? 
1 1 1    8   29   41 o   39.743   4.9632   19.917   3.7824   20.407   5.9056   19.576   4.9251   39.036   7.8402   40.449   6.0880 -1.412781 9.926384 
1 1 1    8   29   42 o   23.375   4.9113   7.1755   2.9728   1.4888   4.4474   11.769   3.9970   16.298   7.1436   30.452   6.7419 -14.15358 9.822699 
1 1 1    8   29   43 o   16.375   5.0765   1.8794   3.2146   0.6199   4.7566   2.9383   4.3613   15.569   7.0654   17.181   7.2912 -1.611602 10.15291 
1 1 1    8   30    0 o   34.868   5.3480   13.852   4.6196   13.852   4.6196   13.852   4.6196   34.868   7.5632   34.868   7.5632 -0.000000 0.000000 
1 1 1    8   30    1 o   21.961   5.2992   4.5838   2.7918   4.3418   4.1582   4.7824   3.7672   21.815   7.6672   22.106   7.3173 -0.2907982 10.59847 
1 1 1    8   30    2 o   33.988   4.8698   12.068   3.2500   15.406   4.6780   8.9536   4.5186   38.945   6.0058   29.030   7.6675 9.915430 9.739644 
1 1 1    8   30    3 o   60.592   3.9151   37.364   4.6361   37.954   5.9826   36.477   7.3353   61.284   4.8810   59.901   6.1228 1.383015 7.830300 
1 1 1    8   30    4 o  106.052   2.8127  111.691   5.8662  121.742   9.3330  105.128   7.5423  109.887   4.2466  102.216   3.6894 7.671272 5.625432 
1 1 1    8   30    5 o   49.216   3.5117   24.283   3.4309   26.246   5.2501   22.821   4.5325   50.913   5.1559   47.518   4.7693 3.395508 7.023499 
1 1 1    8   30    6 o  114.047   3.0255  131.245   6.9000  130.281   9.8128  132.187   9.7042  113.623   4.3182  114.470   4.2388 -0.8468933 6.050920 
1 1 1    8   30    7 o   19.807   5.0907   2.8296   2.7224   5.4343   4.0387   0.6604   3.6856   23.294   7.5764   16.319   6.8015 6.974897 10.18148 
1 1 1    8   30    8 o   19.908   5.2017   2.6871   2.7276   5.2739   4.4848   1.1686   3.4362   23.397   7.9839   16.419   6.6701 6.978533 10.40349 
1 1 1    8   30    9 o   84.457   2.8556   72.560   4.7336   68.701   7.3312   75.319   6.1989   82.435   4.4467   86.478   3.5841 -4.043488 5.711243 
1 1 1    8   30   10 o   73.994   4.4102   56.757   5.6983   57.636   6.6437   54.309   11.083   75.500   4.3998   72.488   7.6448 3.011459 8.820492 
1 1 1    8   30   11 o   72.392   3.4267   53.196   4.9354   53.753   6.6699   52.521   7.3372   72.865   4.5769   71.919   5.1010 0.9466019 6.853338 
1 1 1    8   30   12 o   40.885   4.1632   18.101   3.0550   14.994   5.1707   19.768   3.7865   37.561   7.1408   44.210   4.2825 -6.649010 8.326478 
1 1 1    8   30   13 o   33.045   4.2839   11.451   2.7458   10.729   4.0924   12.042   3.7029   31.720   6.6625   34.369   5.3870 -2.648140 8.567893 
1 1 1    8   30   14 o  131.283   3.8601  175.342   9.4533  177.949   16.739  174.121   11.455  131.504   6.3643  131.062   4.3701 0.4423981 7.720248 
1 1 1    8   30   15 o   69.136   3.8010   49.015   4.5197   48.353   9.0660   49.233   5.2138   68.457   6.6217   69.815   3.7340 -1.357811 7.601949 
1 1 1    8   30   16 o   27.732   5.2733   8.9284   2.9346   4.2864   6.1518   10.296   3.3390   23.702   9.1435   31.763   5.2562 -8.060923 10.54659 
1 1 1    8   30   17 o   82.848   2.5430   69.384   4.2098   70.063   5.8460   68.651   6.0672   83.290   3.5094   82.406   3.6813 0.8843765 5.086059 
1 1 1    8   30   18 o   47.224   3.0456   22.711   2.8684   23.715   3.9714   21.617   4.1474   48.351   4.1068   46.098   4.4984 2.253376 6.091140 
1 1 1    8   30   19 o   18.919   4.6412   3.3961   2.1442   3.4904   2.8952   3.2816   3.1911   18.932   6.4147   18.906   6.7093 0.2570915E-01 9.282439 
1 1 1    8   30   20 o   47.813   3.0271   23.391   2.8730   26.225   4.0226   20.440   4.1047   50.846   3.9557   44.780   4.5831 6.065960 6.054164 
1 1 1    8   30   21 o   73.617   3.0335   54.839   4.3618   56.720   7.0112   53.652   5.5712   74.508   4.7050   72.726   3.8303 1.782112 6.066968 
1 1 1    8   30   22 o   97.736   2.9663   97.560   5.7875  101.041   8.0436   93.823   8.3336   99.616   4.0373   95.856   4.3469 3.760498 5.932573 
1 1 1    8   30   23 o   60.264   3.4998   38.841   3.7470   40.816   4.4584   34.090   6.9143   63.409   3.5156   57.118   6.0526 6.290497 6.999510 
1 1 1    8   30   24 f   71.260   2.9676   51.905   4.2220   51.237   5.7865   52.665   6.1737   70.812   4.0859   71.708   4.3048 -0.8960419 5.935114 
1 1 1    8   30   25 o   27.845   4.4448   8.9911   2.2870   9.9911   2.7135   6.5392   4.2489   31.193   4.3496   24.497   7.7529 6.696136 8.889628 
1 1 1    8   30   26 o   73.450   2.9176   55.249   4.0729   55.099   5.0332   55.532   6.9322   73.591   3.4197   73.309   4.7280 0.2814941 5.835112 
1 1 1    8   30   27 o   66.122   3.0437   45.126   3.9937   45.388   5.3383   44.792   6.0185   66.470   4.0156   65.773   4.5752 0.6972580 6.087462 
1 1 1    8   30   28 o   60.069   3.0798   37.023   3.6779   34.968   4.8921   39.694   5.5777   58.234   4.2004   61.904   4.5052 -3.669907 6.159540 
1 1 1    8   30   29 o   27.054   4.2783   8.2937   2.2257   8.9782   2.8656   7.2532   3.5335   28.811   5.1599   25.297   6.8258 3.513781 8.556597 
1 1 1    8   30   30 o   81.895   2.7627   68.712   4.4101   66.540   5.6034   72.249   7.1489   80.488   3.4809   83.301   4.2910 -2.812820 5.525314 
1 1 1    8   30   31 o   71.042   3.3358   52.589   4.7179   58.213   7.0953   48.131   6.3167   74.379   4.7697   67.705   4.6648 6.673531 6.671653 
1 1 1    8   30   32 o   16.951   4.7504   2.2015   2.4720  -1.5006   4.7219   3.5993   2.9014   15.423   7.0097   18.480   6.4130 -3.057097 9.500711 
1 1 1    8   30   33 o   21.110   4.5673   5.0306   2.0096   5.1485   2.3831   4.7405   3.7385   21.430   5.5261   20.789   7.2734 0.6408310 9.134581 
1 1 1    8   30   34 o   15.399   3.9510   2.2708   1.7154   3.5069   1.9703  -1.6013   3.4872   17.795   5.2076   13.002   5.9434 4.792761 7.902084 
1 1 1    8   30   35 o   36.540   5.2037   14.816   3.6670   22.069   6.1116   10.736   4.5838   43.598   7.0090   29.481   7.6933 14.11725 10.40741 
1 1 1    8   30   36 f   36.988   6.8316   18.567   4.6791   18.285   5.3663   19.462   9.5564   39.074   7.1316   34.903   11.654 4.170776 13.66320 
1 1 1    8   30   37 f   29.985   7.1886   12.361   4.7645   11.208   5.5734   15.489   9.1825   28.884   8.8302   31.085   11.346 -2.200808 14.37719 
1 1 1    8   30   38 o   16.592   5.4928  -1.3437   4.1070  -0.7367   4.7447  -3.1574   8.2016   15.340   6.9867   17.844   8.4776 -2.503681 10.98557 
1 1 1    8   30   39 o   23.604   6.6137   4.4564   4.2167   0.7905   4.8352   16.099   8.6167   16.530   7.3294   30.678   11.011 -14.14824 13.22736 
1 1 1    8   30   40 o   19.441   4.9937   4.4937   2.7582   1.2321   4.1598   7.0527   3.6846   15.798   6.9167   23.084   7.2047 -7.286297 9.987455 
1 1 1    8   30   41 o   33.430   5.4424   15.144   3.7467   10.375   5.2384   20.139   5.3609   26.462   8.6286   40.398   6.6352 -13.93623 10.88477 
1 1 1    8   30   42 o   12.229   4.0621  -2.2113   2.5924  -4.8815   4.0677  -0.3849   3.3641   11.415   5.5584   13.044   5.9253 -1.628520 8.124295 
1 1 1    8   31    0 o   49.960   3.3773   25.790   4.6917   25.790   4.6917   25.790   4.6917   49.960   4.7762   49.960   4.7762 -0.000000 0.000000 
1 1 1    8   31    1 o   83.665   2.6713   70.616   4.4616   71.766   6.1559   69.343   6.4757   84.406   3.6466   82.925   3.9046 1.481430 5.342567 
1 1 1    8   31    2 o   92.837   2.6251   86.877   4.8723   85.029   6.9337   88.680   6.8482   91.849   3.7745   93.824   3.6495 -1.975014 5.250275 
1 1 1    8   31    3 o   78.644   2.6167   62.259   4.0999   69.998   5.9122   55.090   5.6905   83.372   3.5457   73.916   3.8493 9.455147 5.233450 
1 1 1    8   31    4 o  119.798   2.8169  144.451   6.6684  142.540   8.7521  147.096   10.296  118.935   3.6794  120.662   4.2665 -1.727509 5.633883 
1 1 1    8   31    5 o   79.946   2.8765   63.491   4.5324   58.871   5.8482   70.439   7.1721   76.406   3.8271   83.486   4.2954 -7.079987 5.752974 
1 1 1    8   31    6 o   63.881   2.8413   41.109   3.6186   42.207   5.3638   40.191   4.9022   64.643   4.1488   63.119   3.8833 1.524094 5.682657 
1 1 1    8   31    7 o  175.048   2.7449  309.161   9.6096  311.215   13.655  307.146   13.526  175.622   3.8876  174.475   3.8762 1.147263 5.489859 
1 1 1    8   31    8 o   19.502   4.9052   3.3974   2.4047   3.6979   3.5778   3.1498   3.2476   20.125   7.1080   18.879   6.7615 1.246904 9.810312 
1 1 1    8   31    9 o   42.707   3.3975   18.488   2.9000   19.138   4.1963   17.894   4.0124   43.422   4.8320   41.993   4.7774 1.428581 6.795014 
1 1 1    8   31   10 o  102.013   2.8861  103.293   5.7117   97.632   7.1627  113.180   9.4656   98.363   3.6409  105.663   4.4791 -7.299652 5.772264 
1 1 1    8   31   11 o   91.998   3.7334   86.279   6.4995   86.472   11.160   86.181   7.9954   91.782   6.0795   92.214   4.3352 -0.4322662 7.466899 
1 1 1    8   31   12 o   79.958   2.5764   64.692   4.1101   60.420   5.8670   68.810   5.7597   77.328   3.7936   82.589   3.4870 -5.260803 5.152713 
1 1 1    8   31   13 o   47.970   3.1551   23.634   2.9770   28.170   4.1794   18.962   4.2416   52.774   3.9597   43.166   4.9131 9.607880 6.310124 
1 1 1    8   31   14 o   28.582   4.4436   8.7279   2.4747   7.8322   3.4730   9.6518   3.5272   27.024   6.4965   30.140   6.0645 -3.116764 8.887189 
1 1 1    8   31   15 o  126.936   2.5416  162.877   6.4506  163.843   9.0334  161.872   9.2144  127.338   3.5470  126.535   3.6411 0.8033295 5.083178 
1 1 1    8   31   16 o   50.622   4.4145   27.058   3.8585   25.277   7.5651   27.684   4.4858   49.040   7.7131   52.204   4.2964 -3.163746 8.829032 
1 1 1    8   31   17 o   46.199   3.8033   22.012   3.4924   19.871   5.0381   23.992   4.8454   43.946   5.7322   48.452   5.0002 -4.505795 7.606611 
1 1 1    8   31   18 o   44.167   4.2301   21.312   3.4421   16.354   5.3543   24.804   4.4939   38.999   7.1297   49.335   4.5544 -10.33657 8.460245 
1 1 1    8   31   19 o   64.052   2.7361   41.629   3.5015   39.217   4.9215   44.101   4.9827   62.151   3.9593   65.952   3.7775 -3.801243 5.472264 
1 1 1    8   31   20 o   81.437   2.9104   67.559   4.6447   67.439   7.3318   67.640   6.0029   81.227   4.5132   81.646   3.6761 -0.4191742 5.820881 
1 1 1    8   31   21 o   58.941   3.0632   35.862   3.5275   37.254   4.5826   33.837   5.5259   60.512   3.7865   57.369   4.8161 3.143013 6.126357 
1 1 1    8   31   22 o   67.294   3.3489   46.813   4.0999   47.184   4.8922   45.938   7.5148   68.139   3.5899   66.450   5.6545 1.688789 6.697796 
1 1 1    8   31   23 o   34.009   3.9081   11.913   2.5623   9.5395   3.3609   15.208   3.9595   29.727   5.8616   38.290   5.1705 -8.562469 7.816178 
1 1 1    8   31   24 o   73.636   3.0931   55.386   4.5424   50.939   6.1641   60.672   6.7196   70.418   4.3768   76.854   4.3717 -6.435982 6.186112 
1 1 1    8   31   25 o   32.047   3.9671   10.467   2.4402   8.5335   3.0955   13.640   3.9661   28.031   5.7197   36.063   5.4989 -8.032198 7.934272 
1 1 1    8   31   26 o   79.719   2.9211   64.134   4.6080   53.459   6.0837   78.498   7.0574   72.036   4.2227   87.401   4.0374 -15.36501 5.842202 
1 1 1    8   31   27 o   12.131   3.9144  -0.9373   1.7663  -0.7374   1.9960  -1.6584   3.7917   10.403   4.6550   13.859   6.2944 -3.456922 7.828710 
1 1 1    8   31   28 o   26.034   4.4392   7.2303   2.2373   5.9077   2.8147   9.4998   3.6872   23.012   6.0396   29.057   6.5076 -6.044983 8.878383 
1 1 1    8   31   29 o   43.628   3.3619   20.316   2.8120   21.237   3.5645   18.798   4.5758   45.294   3.9348   41.963   5.4522 3.331409 6.723832 
1 1 1    8   31   30 f   58.053   3.0169   33.876   3.4145   29.831   4.2858   40.905   5.6495   53.626   3.9961   62.480   4.5210 -8.854748 6.033896 
1 1 1    8   31   31 o   19.264   3.9925   3.0879   1.7968   0.6556   2.2363   7.5185   3.0183   12.752   5.3053   25.776   5.9678 -13.02413 7.985037 
1 1 1    8   31   32 o   24.377   4.3172   7.1763   2.1400   8.3943   2.5961   4.5941   3.7800   28.173   4.6073   20.581   7.3023 7.592737 8.634340 
1 1 1    8   31   33 o   38.409   4.7300   16.847   3.4958   17.218   5.4342   16.584   4.5660   38.072   7.4008   38.745   5.8923 -0.6733131 9.459947 
1 1 1    8   31   34 o   44.787   3.5797   21.971   2.9864   22.431   3.6558   21.048   5.1777   46.180   3.9582   43.395   5.9658 2.785275 7.159455 
1 1 1    8   31   35 o   27.338   5.6687   9.8702   2.7179   10.277   2.8425   5.5304   9.2815   30.931   4.5950   23.745   10.364 7.185417 11.33737 
1 1 1    8   31   36 o   33.292   7.2811   13.575   4.9418   9.4378   5.7664   25.019   9.5897   26.440   9.0530   40.145   11.406 -13.70455 14.56220 
1 1 1    8   31   37 o   31.044   8.2693   19.255   8.1992   6.7440   16.194   23.568   9.5079   24.789   11.828   37.298   11.560 -12.50894 16.53857 
1 1 1    8   31   38 o   39.172   5.1531   20.925   3.7152   12.182   5.8471   26.845   4.8113   29.079   9.0760   49.265   4.8831 -20.18531 10.30623 
1 1 1    8   31   39 o   18.163   4.9901   3.7703   2.7238   0.5713   5.0181   5.1065   3.2431   16.223   7.3150   20.103   6.7892 -3.880701 9.980145 
1 1 1    8   31   40 o   15.301   4.7955  -0.4180   3.0876  -4.0630   4.2712   3.5716   4.4685   12.294   5.9153   18.308   7.5496 -6.013718 9.591010 
1 1 1    8   31   41 o   20.093   5.7446   4.7228   3.7084   1.4990   4.9594   8.8113   5.5851   16.522   7.3669   23.664   8.8165 -7.142174 11.48922 
1 1 1    8   32    0 o   86.101   2.7161   74.923   6.5861   74.923   6.5861   74.923   6.5861   86.101   3.8411   86.101   3.8411 -0.000000 0.000000 
1 1 1    8   32    1 o   70.854   2.7624   50.648   3.9090   47.011   5.4443   54.517   5.6160   68.216   3.9905   73.492   3.8208 -5.275780 5.524717 
1 1 1    8   32    2 o   61.996   3.2606   39.358   3.9686   41.328   5.2218   36.664   6.1065   63.942   4.0832   60.050   5.0845 3.892315 6.521101 
1 1 1    8   32    3 o   83.570   2.9741   70.208   4.9216   67.645   6.4685   73.732   7.5844   81.827   3.9526   85.314   4.4450 -3.487343 5.948192 
1 1 1    8   32    4 o   35.453   3.9031   12.831   2.7665   13.080   3.8896   12.575   3.9357   35.813   5.4304   35.092   5.6077 0.7207718 7.806112 
1 1 1    8   32    5 o   21.929   5.0955   4.7154   2.5411   5.4654   4.0368   4.2231   3.2704   23.228   7.5746   20.630   6.8178 2.597439 10.19104 
1 1 1    8   32    6 f   67.925   2.7320   46.407   3.7008   51.513   5.4315   41.982   5.0561   71.407   3.8032   64.443   3.9230 6.964180 5.463902 
1 1 1    8   32    7 o   46.847   3.2062   22.058   2.9894   24.760   4.4957   19.915   4.0025   49.392   4.5511   44.302   4.5173 5.090088 6.412361 
1 1 1    8   32    8 o  151.481   2.6353  231.777   7.9839  231.166   11.319  232.383   11.263  151.276   3.7411  151.686   3.7127 -0.4092865 5.270671 
1 1 1    8   32    9 o   76.165   3.1619   58.826   4.6302   58.755   5.8004   58.949   7.6872   76.253   3.8034   76.077   5.0523 0.1761093 6.323872 
1 1 1    8   32   10 o   34.747   4.4687   13.749   2.8671   8.3889   4.4490   17.556   3.7495   27.906   7.7173   41.588   4.5080 -13.68151 8.937479 
1 1 1    8   32   11 o   81.698   2.8090   67.458   4.5418   66.819   5.9929   68.319   6.9616   81.314   3.6850   82.082   4.2407 -0.7679062 5.618073 
1 1 1    8   32   12 f   59.118   3.2297   36.270   3.7330   40.393   4.9838   31.001   5.6343   63.150   3.9460   55.086   5.1140 8.063648 6.459436 
1 1 1    8   32   13 o   50.710   3.3495   26.736   3.3254   22.213   4.9306   30.510   4.5041   46.577   5.2929   54.843   4.1063 -8.265583 6.699042 
1 1 1    8   32   14 f   86.567   2.5590   75.761   4.4297   74.216   6.1903   77.382   6.3414   85.665   3.6131   87.470   3.6249 -1.804962 5.118053 
1 1 1    8   32   15 o   54.201   2.9826   29.875   3.2298   30.921   4.5237   28.789   4.6129   55.193   4.0980   53.209   4.3346 1.983540 5.965158 
1 1 1    8   32   16 o  105.647   2.5279  113.141   5.3315  118.678   7.4554  107.346   7.6273  108.342   3.4407  102.951   3.7044 5.391609 5.055748 
1 1 1    8   32   17 o   78.215   2.8123   62.466   4.3230   64.080   5.6585   60.204   6.6997   79.555   3.5563   76.874   4.3576 2.680855 5.624573 
1 1 1    8   32   18 o   55.301   3.3627   30.947   3.6324   33.149   5.8792   29.588   4.6196   56.746   5.1803   53.855   4.2889 2.891216 6.725337 
1 1 1    8   32   19 o   66.193   3.3717   45.113   4.4537   42.684   6.3861   47.413   6.2145   64.382   4.9595   68.004   4.5692 -3.621643 6.743451 
1 1 1    8   32   20 o   47.618   3.9522   23.652   3.7347   22.710   5.5683   24.423   5.0352   46.626   5.9713   48.610   5.1791 -1.984325 7.904396 
1 1 1    8   32   21 o   59.378   3.1489   36.809   3.6392   33.224   5.6759   39.311   4.7422   56.675   5.0075   62.081   3.8193 -5.406670 6.297791 
1 1 1    8   32   22 o   39.187   4.5350   16.451   3.4470   16.477   4.6036   16.419   5.2004   39.655   5.8044   38.719   6.9695 0.9361076 9.070016 
1 1 1    8   32   23 o   36.532   4.7315   15.901   3.1371   19.538   3.9837   9.9630   5.0900   43.512   4.5777   29.553   8.2821 13.95859 9.463048 
1 1 1    8   32   24 o   50.149   3.1940   25.579   3.1227   24.146   3.9495   27.969   5.1001   48.462   4.0749   51.835   4.9195 -3.373077 6.387986 
1 1 1    8   32   25 o   20.209   4.6424   4.2196   2.1000   3.7403   2.6712   4.9954   3.3982   18.892   6.1616   21.525   6.9457 -2.633606 9.284821 
1 1 1    8   32   26 o   34.017   4.1180   13.075   2.5909   14.853   3.3309   10.352   4.1224   37.813   4.4045   30.222   6.9593 7.590435 8.236046 
1 1 1    8   32   27 o   53.973   3.1599   29.702   3.3107   27.637   4.1486   33.323   5.4937   51.668   4.0147   56.278   4.8809 -4.610741 6.319887 
1 1 1    8   32   28 o   17.895   4.5824   2.8622   2.0636   2.0136   2.5859   4.3506   3.4245   15.572   5.9487   20.217   6.9719 -4.644584 9.164893 
1 1 1    8   32   29 o   26.471   4.5571   8.2113   2.3444   8.9141   2.9241   6.9465   3.9226   28.502   5.3273   24.441   7.3953 4.060797 9.114273 
1 1 1    8   32   30 o   24.788   4.7270   6.7329   2.3483   5.4033   2.9490   9.0369   3.8820   21.781   6.3700   27.795   6.9858 -6.014200 9.454019 
1 1 1    8   32   31 o   33.756   3.6502   11.900   2.4290   10.201   3.1326   14.461   3.8466   30.856   5.0761   36.655   5.2469 -5.799040 7.300482 
1 1 1    8   32   32 f   36.247   3.7468   13.568   2.6019   11.946   3.1805   16.847   4.5240   33.417   4.7589   39.077   5.7885 -5.660187 7.493615 
1 1 1    8   32   33 o   54.194   4.0114   30.957   4.3478   30.957   4.3478  ?   ?    54.194   4.0114  ?   ?       ?      ? 
1 1 1    8   32   34 o   15.442   5.2728  -3.9799   3.7589  -3.8886   4.1888  -4.3577   8.5181   12.678   6.0399   18.206   8.6447 -5.527942 10.54567 
1 1 1    8   32   35 o   31.219   6.2950   7.5534   2.3779   6.4755   2.4574   23.425   9.4295   23.836   5.2939   38.602   11.423 -14.76638 12.59001 
1 1 1    8   32   36 o   33.870   7.4240   15.005   4.3031   25.152   12.108   13.538   4.6036   34.881   12.984   32.858   7.2021 2.022850 14.84803 
1 1 1    8   32   37 o   42.411   7.7216   22.404   4.4779   40.021   14.634   20.585   4.7035   42.237   14.422   42.584   5.5225 -0.3472404 15.44329 
1 1 1    8   32   38 o   18.641   5.3887   3.8087   3.1860   3.5786   4.7005   4.0042   4.3332   18.515   7.6966   18.766   7.5442 -0.2511749 10.77742 
1 1 1    8   32   39 o   23.051   5.8359   6.9811   3.6500   11.646   5.4231   3.1183   4.9352   27.951   8.7441   18.151   7.7311 9.800535 11.67171 
1 1 1    8   32   40 o   33.920   6.7080   22.965   5.4564   15.261   16.568   23.902   5.7788   24.251   11.664   43.589   6.6287 -19.33811 13.41604 
1 1 1    8   33    0 o  127.942   3.1668  165.479   11.429  165.479   11.429  165.479   11.429  127.942   4.4786  127.942   4.4786 -0.000000 0.000000 
1 1 1    8   33    1 o   17.226   5.0013   1.1540   2.7703   1.7438   3.8305   0.5071   4.0113   17.763   7.1129   16.689   7.0328 1.073946 10.00266 
1 1 1    8   33    2 o  138.374   2.6489  193.398   7.3298  198.118   10.432  188.796   10.301  140.049   3.7244  136.699   3.7677 3.350510 5.297837 
1 1 1    8   33    3 o   21.315   4.7574   4.0145   2.5907   0.1823   3.6796   7.7814   3.6481   15.700   6.6811   26.929   6.7745 -11.22897 9.514758 
1 1 1    8   33    4 o   61.820   2.9500   38.473   3.6324   43.723   5.3533   33.994   4.9449   65.723   4.0726   57.916   4.2690 7.806286 5.900022 
1 1 1    8   33    5 o   91.461   2.6060   84.555   4.7625   88.729   6.7348   80.379   6.7355   93.743   3.5921   89.178   3.7764 4.564651 5.212009 
1 1 1    8   33    6 o   19.159   4.8082   3.3350   2.3054   3.4884   3.4721   3.2140   3.0831   19.613   6.9946   18.704   6.5992 0.9087296 9.616310 
1 1 1    8   33    7 o   24.240   5.2478   6.1909   2.9289   8.3664   3.8999   3.3765   4.4358   27.849   7.0033   20.631   7.8175 7.218012 10.49566 
1 1 1    8   33    8 o   69.573   3.3096   49.464   4.4509   50.018   5.6366   48.547   7.2543   70.257   4.0114   68.890   5.2651 1.366821 6.619165 
1 1 1    8   33    9 o   89.099   3.9927   81.509   6.8759   81.616   11.260   81.445   8.6825   88.841   6.3374   89.357   4.8583 -0.5153961 7.985331 
1 1 1    8   33   10 o   20.496   4.8346   4.1531   2.3216   4.6238   3.4016   3.7426   3.1766   21.334   6.9531   19.658   6.7193 1.675638 9.669261 
1 1 1    8   33   11 o   82.303   2.5666   68.516   4.2240   70.250   5.9913   66.803   5.9562   83.347   3.5942   81.258   3.6650 2.088470 5.133256 
1 1 1    8   33   12 o   39.331   3.9042   16.037   3.0409   17.687   4.1811   14.185   4.4306   41.588   5.0268   37.075   5.9753 4.513439 7.808497 
1 1 1    8   33   13 o   53.582   3.0467   29.066   3.2257   35.711   4.7406   23.338   4.4019   59.322   3.9957   47.843   4.6005 11.47918 6.093421 
1 1 1    8   33   14 o   51.648   3.0120   27.105   3.1084   26.336   4.2840   27.960   4.5170   50.886   4.2094   52.410   4.3093 -1.524250 6.024031 
1 1 1    8   33   15 o   42.399   3.6993   18.529   3.0985   18.787   4.0948   18.184   4.7395   42.841   4.7790   41.957   5.6481 0.8843193 7.398612 
1 1 1    8   33   16 o   81.238   2.5797   66.881   4.1815   60.714   5.7924   73.592   6.0426   77.300   3.7467   85.175   3.5472 -7.874420 5.159453 
1 1 1    8   33   17 o   45.520   3.1776   21.369   2.8710   23.815   4.0061   18.787   4.1164   48.296   4.1475   42.744   4.8153 5.552048 6.355172 
1 1 1    8   33   18 o   61.558   4.8039   40.789   5.1191   38.544   9.9805   41.590   5.9633   59.501   8.3869   63.615   4.6870 -4.114521 9.607714 
1 1 1    8   33   19 o   39.936   5.5255   12.818   3.8310   30.013   8.4303   8.3427   4.3008   52.509   8.0274   27.362   7.5951 25.14708 11.05103 
1 1 1    8   33   20 o   35.405   3.8266   13.049   2.7085   13.267   3.8991   12.846   3.7652   35.677   5.4644   35.134   5.3584 0.5433731 7.653234 
1 1 1    8   33   21 o   88.963   3.2136   81.418   5.7089   84.414   8.3608   78.802   7.8141   90.447   4.6219   87.479   4.4663 2.968781 6.427273 
1 1 1    8   33   22 o   31.340   5.4407   10.568   3.3002   14.030   5.5208   8.6426   4.1168   35.010   8.0482   27.670   7.3234 7.339642 10.88146 
1 1 1    8   33   23 o   56.538   3.4434   33.410   3.8699   35.125   5.2870   31.431   5.6800   58.253   4.5379   54.823   5.1802 3.429260 6.886774 
1 1 1    8   33   24 o   42.538   3.8226   19.529   3.0744   20.621   3.8504   17.609   5.1064   44.624   4.3143   40.453   6.3116 4.171223 7.645233 
1 1 1    8   33   25 o   15.732   4.4438   0.9870   2.2393  -1.1012   3.0434   3.4523   3.3068   12.672   5.7064   18.793   6.8136 -6.120340 8.887540 
1 1 1    8   33   26 o   39.199   3.7020   16.416   2.8128   16.762   3.5947   15.870   4.5172   40.039   4.4890   38.360   5.8879 1.678520 7.404004 
1 1 1    8   33   27 o   83.097   3.2536   72.369   5.4005   73.379   7.8584   71.465   7.4340   83.561   4.7022   82.633   4.4982 0.9272232 6.507277 
1 1 1    8   33   28 o   45.654   3.2136   21.353   2.8879   18.585   3.7047   25.640   4.6106   42.059   4.4042   49.248   4.6810 -7.189476 6.427162 
1 1 1    8   33   29 o   54.910   3.5751   32.944   3.5178   34.070   4.1982   30.292   6.4453   57.355   3.6598   52.464   6.1426 4.890976 7.150235 
1 1 1    8   33   30 o   15.632   4.4898   1.6335   2.1878   2.1272   2.7928   0.8494   3.5197   15.883   6.1538   15.381   6.5395 0.5018578 8.979645 
1 1 1    8   33   31 o   82.592   3.6388   71.071   6.0106   71.071   6.0106  ?   ?    82.592   3.6388  ?   ?       ?      ? 
1 1 1    8   33   32 o   34.618   4.6325   12.866   3.2073   12.866   3.2073  ?   ?    34.618   4.6325  ?   ?       ?      ? 
1 1 1    8   33   33 o   15.892   5.5656   2.6405   2.1895   2.6405   2.1895  ?   ?    15.892   5.5656  ?   ?       ?      ? 
1 1 1    8   33   34 o   18.886   5.5885   4.1008   2.2570   4.1008   2.2570  ?   ?    18.886   5.5885  ?   ?       ?      ? 
1 1 1    8   33   35 o   30.039   6.4397   12.408   3.8348   14.475   8.0698   11.805   4.3583   29.562   10.651   30.516   7.2406 -0.9535675 12.87940 
1 1 1    8   33   36 o   27.395   5.4354   7.5481   2.4554   6.2192   2.6766   14.606   6.1687   22.864   5.8334   31.925   9.1731 -9.061323 10.87082 
1 1 1    8   33   37 o   38.880   5.0444   18.332   4.4389   3.0888   5.7176   41.461   7.0428   18.665   8.1410   59.095   5.9588 -40.43058 10.08874 
1 1 1    8   33   38 o   20.524   5.9282   5.2970   3.5752   4.1504   7.8649   5.5957   4.0140   20.393   9.1786   20.655   7.5052 -0.2619724 11.85643 
1 1 1    8   33   39 o   39.324   6.8036   28.656   5.1952   23.020   12.934   29.740   5.6729   28.655   12.368   49.994   5.6736 -21.33914 13.60717 
1 1 1    8   34    0 o   45.740   3.4632   21.838   4.3898   21.838   4.3898   21.838   4.3898   45.740   4.8978   45.740   4.8978 -0.000000 0.000000 
1 1 1    8   34    1 o   19.224   5.1766   1.2171   2.8746   6.1282   4.8266  -1.4826   3.5786   24.608   8.2825   13.840   6.2120 10.76780 10.35324 
1 1 1    8   34    2 o   55.746   3.4700   31.983   3.7914   30.237   5.8889   33.220   4.9550   54.312   5.4214   57.181   4.3327 -2.868851 6.940032 
1 1 1    8   34    3 o   97.314   2.9536   97.890   5.5761   87.859   8.7683  104.701   7.2255   92.851   4.7217  101.776   3.5497 -8.924622 5.907148 
1 1 1    8   34    4 o   79.262   2.7423   63.647   4.3464   64.801   6.1322   62.482   6.1613   79.995   3.8328   78.528   3.9230 1.467163 5.484549 
1 1 1    8   34    5 o   73.026   2.7851   54.144   4.0479   52.937   5.9892   55.160   5.4923   72.223   4.1463   73.830   3.7196 -1.606514 5.570212 
1 1 1    8   34    6 o   54.492   3.1255   30.016   3.3952   33.451   5.0157   27.111   4.6127   57.362   4.3720   51.622   4.4678 5.739998 6.251027 
1 1 1    8   34    7 o   79.089   2.7303   63.366   4.3158   63.587   6.2251   63.162   5.9887   79.204   3.9298   78.975   3.7915 0.2284851 5.460687 
1 1 1    8   34    8 o   62.168   3.4199   40.042   4.1008   41.903   5.2312   37.077   6.6048   64.256   4.0706   60.080   5.4967 4.175606 6.839852 
1 1 1    8   34    9 o   58.088   3.1828   34.260   3.6410   35.007   5.6910   33.741   4.7375   58.534   4.8613   57.641   4.1095 0.8929138 6.365528 
1 1 1    8   34   10 o   13.534   4.1921  -1.2069   2.1749   1.0357   3.4491  -2.6873   2.8023   16.142   6.6406   10.927   5.1182 5.214753 8.384109 
1 1 1    8   34   11 o   19.218   4.8790   3.2777   2.3797   4.0976   3.6071   2.6458   3.1666   20.593   7.1502   17.842   6.6404 2.751230 9.758067 
1 1 1    8   34   12 o  118.563   2.5516  142.491   6.0496  145.452   8.5570  139.533   8.5539  119.811   3.5710  117.316   3.6457 2.495789 5.103236 
1 1 1    8   34   13 o   25.951   4.9233   7.3730   2.6139   7.8698   3.5900   6.8125   3.8132   26.865   6.6973   25.037   7.2181 1.827526 9.846599 
1 1 1    8   34   14 o   80.189   2.9431   66.663   4.6218   59.591   7.0606   71.965   6.1137   76.214   4.6321   84.164   3.6320 -7.950035 5.886231 
1 1 1    8   34   15 o   29.981   4.6379   10.262   2.8036   5.6256   4.2186   13.930   3.7522   23.228   7.7433   36.734   5.1072 -13.50621 9.275858 
1 1 1    8   34   16 o  101.388   3.5686  104.723   7.0215  100.272   8.8363  112.350   11.565   98.857   4.4692  103.919   5.5646 -5.061554 7.137161 
1 1 1    8   34   17 o   84.210   3.1689   72.914   5.3368   73.440   7.5255   72.382   7.5694   84.531   4.4514   83.889   4.5115 0.6413803 6.337842 
1 1 1    8   34   18 o   46.321   3.8543   22.135   3.5424   26.423   5.2804   18.625   4.7767   50.433   5.2351   42.210   5.6583 8.223492 7.708609 
1 1 1    8   34   19 o   54.513   3.2455   31.024   3.4743   33.033   4.6014   28.359   5.2990   56.776   4.0522   52.251   5.0708 4.525791 6.490975 
1 1 1    8   34   20 o   44.145   3.7041   20.844   3.1439   22.433   4.0395   18.404   5.0072   46.635   4.3310   41.655   6.0102 4.979252 7.408144 
1 1 1    8   34   21 o   29.058   4.5824   9.3534   2.5945   9.3035   3.6194   9.4061   3.7210   29.001   6.4112   29.115   6.5491 -0.1144733 9.164798 
1 1 1    8   34   22 o   56.365   3.2337   33.188   3.5646   33.957   4.6214   32.060   5.6008   57.413   4.0248   55.317   5.0625 2.096096 6.467403 
1 1 1    8   34   23 o   21.489   5.2435   4.9253   2.9177   1.6228   4.8153   6.8413   3.6677   18.442   7.7354   24.536   7.0809 -6.093258 10.48694 
1 1 1    8   34   24 o   39.317   6.1925   17.276   5.6093   4.1763   7.4212   34.735   8.5673   23.266   9.6712   55.367   7.7368 -32.10083 12.38507 
1 1 1    8   34   25 o   22.798   4.9582   5.8864   2.4707   5.9614   3.3148   5.7927   3.7059   22.939   6.7679   22.657   7.2477 0.2815990 9.916318 
1 1 1    8   34   26 o   60.445   3.1562   37.298   3.7372   33.558   4.7431   43.421   6.0690   56.728   4.1806   64.161   4.7295 -7.433132 6.312339 
1 1 1    8   34   27 o   16.078   4.5081   1.2422   1.9661   0.2460   2.2888   4.0470   3.8406   12.298   5.2525   19.857   7.3283 -7.558642 9.016250 
1 1 1    8   34   28 o   19.875   6.2924  -0.2605   4.0623  -1.6209   4.5187   5.4708   9.2749   14.967   6.8170   24.783   10.579 -9.816010 12.58479 
1 1 1    8   34   29 o   38.860   4.6620   16.083   3.6233   16.083   3.6233  ?   ?    38.860   4.6620  ?   ?       ?      ? 
1 1 1    8   34   30 o   58.204   4.0182   35.656   4.6775   35.656   4.6775  ?   ?    58.204   4.0182  ?   ?       ?      ? 
1 1 1    8   34   31 o   18.021   5.7237   1.1400   2.5610   0.9568   2.6742   3.1663   8.8950   13.872   5.7884   22.170   9.8762 -8.298151 11.44745 
1 1 1    8   34   32 o   30.060   4.1088   9.9373   2.2931   8.8855   2.8298   11.949   3.9133   28.137   5.2243   31.984   6.3431 -3.847412 8.217584 
1 1 1    8   34   33 o   15.779   5.1094   1.0343   1.9318   1.2479   1.9792  -3.2613   8.8755   12.931   5.1353   18.626   8.8348 -5.694731 10.21889 
1 1 1    8   34   34 o   27.096   4.2627   7.7553   2.3180   4.4925   2.8673   13.910   3.9381   19.345   6.3838   34.846   5.6506 -15.50178 8.525418 
1 1 1    8   34   35 o   12.628   3.8585  -0.1950   1.6393  -1.0751   1.9346   2.0467   3.0874   9.5774   4.3983   15.678   6.3409 -6.100475 7.717019 
1 1 1    8   34   36 o   27.361   4.9749   9.2868   2.6691   7.6531   3.3347   12.200   4.4528   24.433   6.6481   30.289   7.4029 -5.855452 9.949878 
1 1 1    8   34   37 o   42.143   6.3831   27.900   5.0412   20.640   8.9871   31.232   6.0895   32.997   11.302   51.288   5.9366 -18.29054 12.76622 
1 1 1    8   34   38 o   28.718   6.2568   14.996   4.5429   7.8279   9.8214   16.947   5.1240   22.034   10.040   35.403   7.4693 -13.36866 12.51358 
1 1 1    8   35    0 o  112.785   2.6755  128.473   8.5140  128.473   8.5140  128.473   8.5140  112.785   3.7838  112.785   3.7838 -0.000000 0.000000 
1 1 1    8   35    1 o   44.679   3.5521   20.425   3.1737   20.724   4.5296   20.137   4.4481   44.998   5.0331   44.361   5.0136 0.6376038 7.104109 
1 1 1    8   35    2 o   91.816   2.6783   85.380   4.9165   88.578   7.0389   82.334   6.8703   93.501   3.7640   90.130   3.8113 3.370949 5.356680 
1 1 1    8   35    3 o   21.767   5.3440   4.6120   2.8255   4.2120   4.4246   4.8875   3.6718   21.613   7.8771   21.920   7.2240 -0.3070698 10.68808 
1 1 1    8   35    4 o   55.821   3.6495   32.340   3.9452   30.229   6.3074   33.697   5.0565   54.117   5.8276   57.525   4.3950 -3.407948 7.299080 
1 1 1    8   35    5 o   23.047   5.2238   5.5789   2.6920   4.6342   4.5482   6.0883   3.3398   22.280   7.9995   23.814   6.7202 -1.534582 10.44762 
1 1 1    8   35    6 o   27.052   4.8179   7.9671   2.6328   6.3780   3.7521   9.5086   3.6953   24.397   7.2012   29.707   6.4024 -5.310555 9.635756 
1 1 1    8   35    7 o  181.887   3.2034  339.001   11.346  343.667   14.546  331.751   18.131  183.932   3.9543  179.841   5.0409 4.091049 6.406813 
1 1 1    8   35    8 o   74.083   3.0903   56.351   4.4982   53.932   6.9600   58.087   5.8946   72.558   4.7962   75.608   3.8981 -3.049667 6.180525 
1 1 1    8   35    9 o   45.071   3.8768   21.691   3.2866   18.700   5.4530   23.398   4.1187   42.265   6.4510   47.876   4.3014 -5.610558 7.753523 
1 1 1    8   35   10 o   82.592   3.0737   69.333   4.9205   71.423   8.0623   68.092   6.2114   83.363   4.8357   81.821   3.7957 1.541801 6.147444 
1 1 1    8   35   11 o   67.092   3.0772   45.158   4.0632   51.029   6.4763   41.348   5.2179   70.532   4.5911   63.652   4.0988 6.879715 6.154484 
1 1 1    8   35   12 o   23.073   5.0221   4.4590   2.6161   9.6902   4.5210   1.8256   3.2077   29.532   7.6091   16.614   6.5566 12.91784 10.04421 
1 1 1    8   35   13 o   14.577   4.4989  -0.1923   2.3450  -0.6955   4.1298   0.0472   2.8488   15.537   6.8458   13.617   5.8392 1.919228 8.997826 
1 1 1    8   35   14 o   16.396   4.6975   1.3151   2.4591   2.5861   3.2703  -0.3388   3.7304   17.739   6.7150   15.053   6.5707 2.685565 9.394936 
1 1 1    8   35   15 o   50.063   3.8428   26.175   3.6022   26.305   4.3983   25.909   6.2775   50.616   4.3448   49.510   6.3396 1.105568 7.685597 
1 1 1    8   35   16 o   68.744   2.9748   49.025   4.0100   51.872   5.2800   45.145   6.1642   71.323   3.7014   66.166   4.6581 5.157852 5.949689 
1 1 1    8   35   17 o   34.636   4.9525   12.856   3.2589   15.839   5.2535   10.991   4.1550   37.779   7.2112   31.493   6.7903 6.286268 9.905069 
1 1 1    8   35   18 o   16.562   4.6775   1.5137   2.4112   3.0842   3.4105  -0.0557   3.4094   18.527   6.8922   14.596   6.3256 3.931019 9.354988 
1 1 1    8   35   19 o   69.937   3.3592   49.277   4.3077   47.081   5.1070   54.693   8.0197   67.799   3.7663   72.075   5.5635 -4.276047 6.718395 
1 1 1    8   35   20 o   38.046   3.7081   15.381   2.7739   16.343   3.6855   14.125   4.2130   39.632   4.6497   36.460   5.7775 3.171822 7.416149 
1 1 1    8   35   21 f   35.609   4.2973   13.602   2.9788   12.023   3.9416   15.705   4.5487   32.958   6.2072   38.260   5.9444 -5.302059 8.594522 
1 1 1    8   35   22 o   31.751   4.5166   11.028   2.8260   6.4940   3.7898   16.708   4.2414   23.858   7.2790   39.643   5.3495 -15.78563 9.033291 
1 1 1    8   35   23 o   48.260   3.4785   24.323   3.3170   23.009   4.3219   26.206   5.1740   46.843   4.6131   49.677   5.2077 -2.833668 6.957064 
1 1 1    8   35   24 o   32.751   6.2498   14.132   3.9112   15.245   4.3126   8.9730   9.2836   37.612   5.7330   27.890   11.107 9.722069 12.49957 
1 1 1    8   35   25 o   24.354   6.8249   4.9504   4.1186   3.4578   4.6071   10.891   9.1912   19.787   7.8421   28.921   11.172 -9.134218 13.64985 
1 1 1    8   35   26 o   29.479   6.8234   6.4337   4.3533   1.9516   4.9181   22.654   9.3559   18.549   7.8007   40.409   11.198 -21.85945 13.64680 
1 1 1    8   35   27 o   64.435   4.7724   42.797   4.4233   41.001   4.7868   53.298   11.572   62.741   3.8147   66.130   8.7494 -3.389385 9.544847 
1 1 1    8   35   28 o   18.849   6.5540   3.8780   3.0316   3.8780   3.0316  ?   ?    18.849   6.5540  ?   ?       ?      ? 
1 1 1    8   35   29 o   73.534   2.8905   57.165   4.1541   57.381   5.3540   56.838   6.5849   74.139   3.6107   72.928   4.5146 1.211151 5.780949 
1 1 1    8   35   30 o   51.356   3.1480   27.160   3.1657   23.159   4.0090   33.788   5.1597   46.633   4.2985   56.079   4.6003 -9.446129 6.296046 
1 1 1    8   35   31 o   16.058   4.6436  -0.1354   2.3537  -2.4419   2.8007   5.4098   4.3426   10.704   5.0352   21.413   7.8039 -10.70847 9.287259 
1 1 1    8   35   32 o   16.289   4.4883   1.5479   1.9758   0.2322   2.3180   5.0426   3.7779   12.093   5.2280   20.484   7.2971 -8.391121 8.976582 
1 1 1    8   35   33 o   28.839   4.5562   10.106   2.6889   6.3139   3.7059   14.322   3.9074   22.223   7.2575   35.455   5.5104 -13.23256 9.112437 
1 1 1    8   35   34 o   21.700   4.7431   5.9516   2.2910   6.5897   2.9457   4.9749   3.6446   23.253   6.2133   20.146   7.1681 3.107216 9.486165 
1 1 1    8   35   35 o   24.954   4.4554   7.1425   2.3548   3.6831   3.0009   12.686   3.7987   17.672   6.4827   32.235   6.1137 -14.56309 8.910765 
1 1 1    8   35   36 o   24.074   5.2799   8.1216   3.2344   3.0918   4.9835   11.782   4.2515   18.147   7.7503   30.002   7.1722 -11.85519 10.55972 
1 1 1    8   35   37 o   17.096   4.9853   2.6255   2.9132  -0.0520   4.0997   5.3565   4.1404   14.332   6.5188   19.859   7.5445 -5.526848 9.970671 
1 1 1    8   36    0 o   29.680   5.1850   10.471   3.7641   10.471   3.7641   10.471   3.7641   29.680   7.3326   29.680   7.3326 -0.000000 0.000000 
1 1 1    8   36    1 o   58.946   3.0402   35.476   3.5747   35.323   4.8783   35.654   5.2533   58.852   4.1445   59.040   4.4489 -0.1882133 6.080318 
1 1 1    8   36    2 o   66.006   2.9201   44.419   3.8532   43.966   5.3583   44.904   5.5449   65.673   4.0795   66.338   4.1793 -0.6656570 5.840276 
1 1 1    8   36    3 o   20.915   5.4157   3.1805   2.9412   6.6254   4.9490   1.2994   3.6570   25.089   8.3868   16.741   6.8542 8.348448 10.83141 
1 1 1    8   36    4 o   79.181   3.2122   62.851   4.8727   69.100   8.3231   59.593   6.0103   81.869   5.0832   76.493   3.9287 5.376404 6.424427 
1 1 1    8   36    5 f   84.728   3.1395   72.601   5.1261   76.894   8.5712   70.210   6.3960   86.409   4.9596   83.047   3.8508 3.361710 6.279070 
1 1 1    8   36    6 o   58.608   4.8318   35.039   5.4635   41.234   9.2764   31.749   6.7605   62.127   7.4657   55.089   6.1360 7.037228 9.663685 
1 1 1    8   36    7 o   24.096   8.8264   0.0000   0.0000  ?   ?    5.5603   5.5613  ?   ?    24.096   8.8264      ?      ? 
1 1 1    8   36    8 o   50.854   5.1870   29.309   3.9747   25.462   8.6814   30.330   4.4708   47.209   9.5286   54.499   4.1018 -7.290531 10.37393 
1 1 1    8   36    9 o   68.013   2.8402   47.192   3.8500   52.684   5.5408   42.066   5.3533   71.892   3.8536   64.135   4.1735 7.756920 5.680490 
1 1 1    8   36   10 o   49.977   3.1817   25.549   3.1725   27.479   4.6875   23.918   4.3096   51.701   4.5333   48.254   4.4656 3.447002 6.363333 
1 1 1    8   36   11 o   76.699   2.9710   61.756   4.4404   71.489   6.0013   49.982   6.6009   83.796   3.5809   69.602   4.7418 14.19374 5.942039 
1 1 1    8   36   12 o   30.603   5.1759   10.334   3.1333   8.6986   4.2471   12.288   4.6413   27.908   7.4623   33.297   7.1744 -5.388990 10.35171 
1 1 1    8   36   13 o   42.660   4.1696   19.428   3.4818   21.314   4.6413   17.000   5.2656   45.318   5.1208   40.002   6.5817 5.316692 8.339170 
1 1 1    8   36   14 o   56.622   3.8348   34.179   4.0561   35.554   4.9935   31.512   6.9540   58.809   4.2455   54.436   6.3874 4.373447 7.669615 
1 1 1    8   36   15 o   82.220   3.8216   70.657   6.2327   68.937   8.2628   72.927   9.4936   81.286   5.0826   83.155   5.7084 -1.868797 7.643174 
1 1 1    8   36   16 o   81.136   3.2003   69.286   5.0289   62.706   7.9469   73.681   6.4948   77.481   5.1283   84.791   3.8299 -7.310387 6.400600 
1 1 1    8   36   17 f   53.617   3.1341   29.721   3.3585   28.204   4.6898   31.318   4.8117   52.189   4.4932   55.045   4.3707 -2.856617 6.268257 
1 1 1    8   36   18 o   24.727   5.7645   5.4594   2.8116   4.1878   3.1514   10.420   6.2244   19.932   6.6925   29.522   9.3877 -9.590601 11.52907 
1 1 1    8   36   19 o   29.333   5.6353   10.078   3.1350   10.244   3.6245   9.5881   6.2469   30.360   6.1837   28.306   9.4226 2.054520 11.27052 
1 1 1    8   36   20 o  109.208   3.1334  125.416   6.4768  127.655   8.0214  121.224   10.979  111.394   3.6005  107.022   5.1292 4.371323 6.266728 
1 1 1    8   36   21 o   37.552   6.3730   13.465   3.5128   11.886   3.7684   23.938   9.7032   32.762   5.9726   42.343   11.260 -9.581211 12.74594 
1 1 1    8   36   22 o   70.044   4.5131   55.502   5.0381   57.001   5.7018   50.167   10.760   74.225   3.8409   65.862   8.1683 8.363503 9.026227 
1 1 1    8   36   23 o   52.808   5.9954   33.515   4.3288   33.735   4.7284   32.376   10.759   56.805   4.1619   48.811   11.245 7.993851 11.99089 
1 1 1    8   36   24 o   25.610   6.7269   6.4296   3.6208   5.5665   3.9401   11.116   9.1810   22.135   7.4834   29.085   11.181 -6.950005 13.45381 
1 1 1    8   36   25 o   64.075   3.1429   43.228   3.9374   42.908   5.0630   43.717   6.2634   64.128   3.9475   64.021   4.8917 0.1072464 6.285821 
1 1 1    8   36   26 o   25.982   5.0256   8.2891   2.7048   9.2920   3.4302   6.6404   4.3980   28.419   6.2064   23.545   7.9062 4.874249 10.05124 
1 1 1    8   36   27 o   26.124   5.5468   8.4850   3.1307   8.7348   4.3532   8.2174   4.5056   26.567   7.7297   25.681   7.9574 0.8858490 11.09364 
1 1 1    8   36   28 o   29.016   5.7493   10.642   3.4503   11.878   5.2263   9.6871   4.5937   30.349   8.3518   27.684   7.9036 2.665646 11.49867 
1 1 1    8   36   29 o   50.399   3.4149   25.532   3.3171   19.631   4.1024   36.678   5.6378   42.597   4.8153   58.200   4.8435 -15.60290 6.829803 
1 1 1    8   36   30 o   17.532   4.7727   3.0753   2.3158   3.4131   2.8406   2.4059   3.9990   17.694   6.3250   17.370   7.1489 0.3237286 9.545315 
1 1 1    8   36   31 o   11.339   3.7866  -2.3508   2.1812  -1.8308   2.7466  -3.2390   3.5893   10.945   5.1087   11.734   5.5905 -0.7891130 7.573141 
1 1 1    8   36   32 o   29.954   6.6234   10.953   3.3562   10.022   3.5788   17.746   9.6678   28.742   6.3930   31.167   11.602 -2.424580 13.24685 
1 1 1    8   36   33 o   18.397   4.7430   3.9107   2.2346   3.4789   2.8884   4.5545   3.5268   17.459   6.3644   19.335   7.0341 -1.875681 9.485957 
1 1 1    8   36   34 o   27.434   4.3500   9.6831   2.3111   10.889   2.8858   7.5272   3.8590   31.254   4.6166   23.613   7.3740 7.641356 8.699944 
1 1 1    8   36   35 o   12.473   3.7916   0.5721   1.7051   1.4443   2.0117  -1.6531   3.2133   13.069   5.1813   11.877   5.5370 1.191655 7.583121 
1 1 1    8   37    0 o   32.953   7.6905   14.559   6.3448   14.559   6.3448   14.559   6.3448   32.953   10.876   32.953   10.876 -0.000000 0.000000 
1 1 1    8   37    1 o   37.606   7.1347   16.299   5.2682   15.646   6.4555   17.603   9.1154   37.007   8.8320   38.204   11.208 -1.196957 14.26934 
1 1 1    8   37    2 o   24.103   6.4053   5.4015   4.1847   5.3216   5.8108   5.4875   6.0316   23.923   8.9770   24.283   9.1393 -0.3608742 12.81066 
1 1 1    8   37    3 o   42.517   5.0578   21.079   3.6307   23.013   4.3110   16.357   6.7340   47.307   4.5564   37.727   9.0313 9.580536 10.11561 
1 1 1    8   37    4 o   44.453   4.8245   21.282   3.8538   21.303   4.6604   21.236   6.8533   45.334   5.1401   43.573   8.1659 1.761105 9.649001 
1 1 1    8   37    5 o   31.183   5.8798   11.172   3.5487   11.608   4.2182   10.115   6.5642   32.537   6.7114   29.829   9.6563 2.707701 11.75955 
1 1 1    8   37    6 o   40.755   6.2388   18.554   4.2225   18.432   4.7591   19.005   9.1533   41.989   5.6672   39.521   11.116 2.467968 12.47763 
1 1 1    8   37    7 o   21.563   6.0800   3.4367   3.7991   3.7751   4.6282   2.7375   6.6518   20.953   7.9717   22.172   9.1825 -1.219378 12.16009 
1 1 1    8   37    8 o   53.337   5.6133   33.947   5.1224   38.842   6.2875   24.287   8.8334   61.187   5.1380   45.487   9.9818 15.69949 11.22655 
1 1 1    8   37    9 o   47.332   6.0816   27.526   4.9504   31.088   5.9456   19.477   8.9382   54.596   5.4452   40.068   10.876 14.52774 12.16320 
1 1 1    8   37   10 o   51.689   6.3737   28.377   6.5890   28.377   6.5890  ?   ?    51.689   6.3737  ?   ?       ?      ? 
1 1 1    8   37   11 o   20.751   6.2665   1.1453   3.5558   0.3734   3.9030   4.9137   8.6235   15.987   6.8445   25.514   10.499 -9.526855 12.53295 
1 1 1    8   37   12 o  123.310   3.2751  157.944   8.0543  164.891   11.159  150.389   11.637  126.344   4.4160  120.277   4.8377 6.067329 6.550175 
1 1 1    8   37   13 o   19.253   5.6476   2.2567   3.1165   2.7842   3.4823   0.1351   6.9844   18.177   6.9150   20.330   8.9312 -2.152792 11.29530 
1 1 1    8   37   14 o   57.589   3.7799   32.152   4.0934   27.513   4.8857   43.077   7.4981   51.447   4.7482   63.731   5.8826 -12.28371 7.559812 
1 1 1    8   37   15 o   17.764   5.7965  -2.2080   4.0284  -2.2100   4.5686  -2.2011   8.5397   14.939   6.8180   20.589   9.3761 -5.649987 11.59296 
1 1 1    8   37   16 o   52.418   6.3220   36.523   4.5197   38.926   4.9827   25.363   10.737   61.366   4.0598   43.469   11.975 17.89722 12.64401 
1 1 1    8   37   17 o   15.779   5.0481  -1.0650   2.7471  -1.4892   3.0805   0.5825   6.0713   12.402   5.6434   19.155   8.3716 -6.753530 10.09614 
1 1 1    8   37   18 o   21.248   5.6529   2.4720   2.7432   0.8932   3.0462   9.2454   6.3097   14.795   6.1759   27.700   9.4699 -12.90518 11.30578 
1 1 1    8   37   19 o   19.426   4.9706   3.7985   2.4876   4.0281   3.4554   3.5514   3.5841   19.725   6.9834   19.126   7.0752 0.5992012 9.941195 
1 1 1    8   37   20 o   51.165   3.3734   27.174   3.4234   24.294   4.5032   31.119   5.2694   48.048   4.6862   54.282   4.8537 -6.234123 6.746740 
1 1 1    8   37   21 o   17.534   4.7542   2.5320   2.4519   4.2000   3.3215   0.5345   3.6347   19.750   6.8609   15.319   6.5831 4.431313 9.508385 
1 1 1    8   37   22 o   30.245   4.9154   10.694   2.9133   11.587   4.0335   9.7198   4.2124   31.820   6.5622   28.670   7.3200 3.149195 9.830761 
1 1 1    8   37   23 o   27.506   4.5790   9.4872   2.8294   13.975   3.6637   2.8551   4.4538   36.122   5.0712   18.889   7.6257 17.23317 9.157995 
1 1 1    8   37   24 o   18.064   4.9468   2.8222   2.5146   1.9588   3.2465   4.1171   3.9756   16.243   6.5300   19.885   7.4325 -3.641531 9.893600 
1 1 1    8   37   25 o   19.499   5.3481   3.1720   3.2215  -0.2025   4.6356   6.3240   4.4802   16.024   7.1341   22.975   7.9695 -6.951122 10.69622 
1 1 1    8   37   26 o   39.321   4.2692   17.506   3.2361   14.308   4.4745   21.014   4.6860   34.905   6.6488   43.737   5.3570 -8.832539 8.538329 
1 1 1    8   37   27 o   65.652   3.8829   48.037   5.0160   44.887   7.6153   50.451   6.6666   63.080   6.0362   68.224   4.8858 -5.143764 7.765707 
1 1 1    8   37   28 o   29.201   5.3294   10.667   3.1185   10.536   4.7639   10.764   4.1252   28.667   8.0055   29.735   7.0373 -1.067938 10.65884 
1 1 1    8   37   29 o   25.435   5.4118   9.3578   3.5315   1.0609   6.8434   12.369   4.1229   18.888   8.5282   31.983   6.6647 -13.09533 10.82350 
1 1 1    8   37   30 o   27.962   5.4361   10.312   3.1448   9.2989   4.4161   11.354   4.4793   26.406   7.8180   29.519   7.5553 -3.112608 10.87212 
1 1 1    8   37   31 o   21.989   5.7896   5.4874   2.3976   5.5293   2.4755   4.8532   9.6310   21.629   5.6580   22.349   10.103 -0.7192020 11.57912 
1 1 1    8   37   32 o   15.518   4.7182   1.1911   2.4627   0.3027   2.9704   3.1444   4.4044   13.208   5.8134   17.827   7.4329 -4.618723 9.436307 
1 1 1    8   37   33 o   17.621   4.5156   3.7174   2.2513   5.1622   2.6319  -0.2232   4.3465   20.450   6.0296   14.792   6.7236 5.657882 9.031207 
1 1 1    8   37   34 o   15.361   4.2721   0.1890   1.9435  -2.0228   2.2806   6.0566   3.7146   9.5087   4.4952   21.213   7.2660 -11.70436 8.544113 
1 1 1    8   38    0 o   32.718   6.7972   13.690   5.4589   13.690   5.4589   13.690   5.4589   32.718   9.6127   32.718   9.6127 -0.000000 0.000000 
1 1 1    8   38    1 o   42.128   4.9270   19.006   4.0361   22.394   6.0876   16.349   5.3915   45.828   6.6418   38.428   7.2793 7.399544 9.854041 
1 1 1    8   38    2 f   19.692   5.4061   2.5446   3.2690  -0.8233   4.8598   5.3278   4.4178   16.651   7.3700   22.733   7.9111 -6.081190 10.81216 
1 1 1    8   38    3 o   31.465   5.1829   11.108   3.2044   11.643   4.4904   10.552   4.5743   32.322   7.1373   30.608   7.5171 1.714687 10.36570 
1 1 1    8   38    4 o   49.890   4.0076   27.216   3.8155   32.527   5.0840   20.367   5.7732   56.131   4.5287   43.649   6.6132 12.48180 8.015152 
1 1 1    8   38    5 o  133.699   3.9756  182.993   9.0020  178.679   10.257  197.456   18.780  132.065   3.8834  135.332   6.9384 -3.267746 7.951241 
1 1 1    8   38    6 o   25.412   5.4815   6.7098   2.9356   9.4207   5.0264   5.3064   3.6165   28.647   8.2964   22.177   7.1663 6.470154 10.96297 
1 1 1    8   38    7 o   70.096   3.0315   50.554   4.2450   53.902   6.1555   47.517   5.8619   72.320   4.2557   67.872   4.3184 4.448692 6.062975 
1 1 1    8   38    8 o   91.521   3.0266   87.713   5.4274   95.309   7.2107   77.785   8.2436   96.492   3.7364   86.550   4.7623 9.942635 6.053152 
1 1 1    8   38    9 o   46.773   3.7972   23.021   3.5388   24.280   4.8991   21.647   5.1174   48.230   5.0789   45.316   5.6464 2.913849 7.594496 
1 1 1    8   38   10 o   58.137   3.1173   34.998   3.5684   43.157   5.1656   27.552   4.9352   64.804   3.9856   51.470   4.7942 13.33357 6.234557 
1 1 1    8   38   11 o   43.596   4.8016   22.274   3.6927   16.511   6.1649   25.499   4.6115   37.673   8.3989   49.518   4.6564 -11.84491 9.603248 
1 1 1    8   38   12 o   75.761   3.2856   58.028   4.7953   66.587   8.1431   53.484   5.9332   79.581   5.1162   71.942   4.1236 7.639740 6.571164 
1 1 1    8   38   13 o   37.509   4.9397   15.855   3.4357   15.137   5.7915   16.245   4.2678   35.897   8.2371   39.121   5.4547 -3.224064 9.879443 
1 1 1    8   38   14 o   34.723   5.5391   14.277   3.7342   12.248   6.1301   15.474   4.7087   31.658   9.1602   37.788   6.2304 -6.130056 11.07823 
1 1 1    8   38   15 o   64.514   2.9446   43.248   3.7810   43.320   5.1088   43.160   5.6222   64.696   3.9483   64.332   4.3696 0.3636703 5.889232 
1 1 1    8   38   16 o   47.463   3.6893   22.886   3.4124   17.234   4.3744   31.673   5.4539   40.177   5.4439   54.749   4.9809 -14.57197 7.378664 
1 1 1    8   38   17 o   32.600   4.5129   11.874   2.8732   12.857   3.9485   10.767   4.1887   34.580   5.7093   30.621   6.9907 3.958868 9.025835 
1 1 1    8   38   18 o   90.059   2.9273   84.994   5.2268   80.754   7.7959   88.456   7.0446   87.728   4.4432   92.390   3.8124 -4.662628 5.854657 
1 1 1    8   38   19 o   32.497   4.7228   12.099   3.0179   9.5759   4.2733   14.609   4.2627   28.392   7.4371   36.602   5.8231 -8.210026 9.445630 
1 1 1    8   38   20 f   49.969   3.7899   26.268   3.7439   22.198   4.8948   32.006   5.8117   45.389   5.3921   54.549   5.3271 -9.160103 7.579747 
1 1 1    8   38   21 o   54.967   3.6869   32.476   4.0485   31.994   5.5778   33.014   5.8854   54.614   5.1065   55.319   5.3195 -0.7042885 7.373877 
1 1 1    8   38   22 o   28.222   5.4346   9.9008   3.2265   11.832   4.3412   7.5179   4.8226   31.648   7.0426   24.796   8.2790 6.851643 10.86925 
1 1 1    8   38   23 o   20.872   5.6424   4.3472   3.1594   3.3552   3.9109   6.2108   5.3605   18.711   7.2754   23.034   8.6263 -4.323034 11.28475 
1 1 1    8   38   24 o   63.360   5.1709   0.0000   0.0000  ?   ?    43.800   6.5526  ?   ?    63.360   5.1709      ?      ? 
1 1 1    8   38   25 o   48.318   4.6600   26.501   4.4669   31.397   6.7849   22.754   5.9344   52.298   6.4867   44.338   6.6922 7.959911 9.319996 
1 1 1    8   38   26 o   53.741   3.6008   30.721   3.8124   24.866   4.9762   39.042   5.9320   47.582   5.2291   59.899   4.9517 -12.31775 7.201583 
1 1 1    8   38   27 o   18.917   4.9845   3.8797   2.4509   3.7024   3.0315   4.2143   4.1646   18.246   6.5329   19.589   7.5302 -1.343414 9.969055 
1 1 1    8   38   28 o   33.628   4.4914   13.461   2.8975   12.337   3.8809   14.876   4.3553   32.094   6.2698   35.161   6.4327 -3.066814 8.982784 
1 1 1    8   38   29 o   17.766   4.4845   2.5281   2.2126  -0.2040   2.8615   6.5903   3.4893   12.667   5.6246   22.865   6.9861 -10.19783 8.968957 
1 1 1    8   38   30 o   27.951   6.6379   12.252   4.2645   12.622   4.7103   10.573   10.043   30.892   7.6533   25.009   10.848 5.882795 13.27570 
1 1 1    8   38   31 o   21.596   5.8200   6.1915   3.4577   4.6567   4.5062   8.3892   5.3922   19.466   7.7428   23.726   8.6912 -4.260771 11.63993 
1 1 1    8   38   32 o   19.111   4.7769   2.5100   1.9667   0.9435   2.1828   9.2652   4.5329   12.586   5.2392   25.636   7.9892 -13.05030 9.553852 
1 1 1    8   38   33 o   30.268   4.2834   10.385   2.4766   7.6923   3.0452   15.646   4.2566   24.604   6.1893   35.932   5.9231 -11.32822 8.566845 
1 1 1    8   39    0 o   18.128   6.6908   5.2353   4.4371   5.2353   4.4371   5.2353   4.4371   18.128   9.4623   18.128   9.4623 -0.000000 0.000000 
1 1 1    8   39    1 o   35.764   4.7508   14.105   3.2711   13.210   4.5062   15.101   4.7558   34.524   6.7675   37.005   6.6695 -2.480331 9.501616 
1 1 1    8   39    2 o   23.953   5.7986   6.2059   3.3478   5.7256   5.0071   6.5942   4.5020   23.477   8.3969   24.429   7.9992 -0.9521122 11.59723 
1 1 1    8   39    3 f   30.151   5.5192   10.657   3.4095   8.0543   5.1464   12.693   4.5517   26.609   8.5438   33.692   6.9891 -7.083546 11.03834 
1 1 1    8   39    4 o   59.875   4.9439   39.581   5.7767   35.287   8.8458   42.774   7.6277   56.373   7.8458   63.377   6.0178 -7.003502 9.887868 
1 1 1    8   39    5 o   38.320   5.3506   16.282   4.0064   12.096   5.4021   21.399   5.9727   32.190   8.3293   44.450   6.7184 -12.26042 10.70117 
1 1 1    8   39    6 o   24.947   6.0748   6.6683   3.8209   9.4644   5.3727   3.8069   5.4349   28.420   8.6660   21.474   8.5155 6.945147 12.14963 
1 1 1    8   39    7 o   46.506   4.4807   23.219   4.1523   20.683   5.6753   26.141   6.0911   43.701   6.4933   49.311   6.1761 -5.609802 8.961427 
1 1 1    8   39    8 f   58.820   3.7180   36.685   4.3523   34.447   6.3365   38.683   5.9884   56.927   5.5654   60.713   4.9317 -3.786079 7.436090 
1 1 1    8   39    9 o   25.915   5.7489   7.7400   3.3062   8.4231   4.8873   7.1637   4.4893   26.831   8.2824   24.998   7.9750 1.832178 11.49776 
1 1 1    8   39   10 o   42.190   4.9365   20.977   3.8219   14.870   5.8943   25.407   5.0203   35.341   8.4426   49.040   5.1186 -13.69841 9.873080 
1 1 1    8   39   11 o   55.393   5.0075   36.644   4.6622   28.275   8.3650   40.415   5.6152   48.607   8.9393   62.179   4.5153 -13.57220 10.01498 
1 1 1    8   39   12 o   32.427   5.1490   12.255   3.2471   11.115   4.8788   13.161   4.3507   30.665   7.9064   34.188   6.5984 -3.523403 10.29805 
1 1 1    8   39   13 o   49.261   5.0980   25.650   4.6258   31.256   8.6571   23.409   5.4726   51.939   8.3339   46.582   5.8741 5.356544 10.19601 
1 1 1    8   39   14 o   46.049   5.6473   26.022   4.1500   21.570   8.4252   27.448   4.7685   40.980   10.287   51.118   4.6642 -10.13829 11.29463 
1 1 1    8   39   15 o   46.830   5.2578   20.044   4.2118   37.389   9.2458   15.502   4.7312   56.657   8.1594   37.003   6.6333 19.65406 10.51556 
1 1 1    8   39   16 o   61.853   4.5208   44.412   4.9811   36.762   8.8364   47.975   6.0305   56.203   7.8611   67.502   4.4669 -11.29853 9.041599 
1 1 1    8   39   17 o   63.407   3.4820   42.324   4.3626   34.185   5.8772   52.312   6.5107   56.466   5.2042   70.348   4.6275 -13.88192 6.964030 
1 1 1    8   39   18 f   37.068   4.2972   15.276   3.1131   16.144   4.3913   14.399   4.4139   38.523   5.6996   35.613   6.4325 2.909374 8.594329 
1 1 1    8   39   19 o   25.910   4.9750   8.0294   2.6706   9.1074   3.5950   6.7020   3.9892   28.045   6.5261   23.774   7.5109 4.270496 9.950072 
1 1 1    8   39   20 o   43.237   4.0556   20.306   3.4403   19.214   4.4123   22.000   5.4945   42.101   5.2402   44.373   6.1913 -2.272476 8.111179 
1 1 1    8   39   21 o   15.423   4.9159  -1.3682   3.3279   1.3514   4.5214  -4.5833   4.9160   17.194   7.3641   13.651   6.5141 3.542952 9.831748 
1 1 1    8   39   22 o   24.194   5.7789   6.4097   3.4405   3.1656   4.4129   11.439   5.4943   18.834   7.5960   29.553   8.7112 -10.71932 11.55788 
1 1 1    8   39   23 o   15.827   4.8045   0.9654   2.7364   0.5162   3.8731   1.4130   3.8665   15.384   6.7053   16.269   6.8827 -0.8848686 9.608972 
1 1 1    8   39   24 o   47.221   3.7146   23.186   3.3903   19.615   4.1870   29.984   5.7774   42.482   4.9280   51.960   5.5595 -9.477833 7.429193 
1 1 1    8   39   25 o   37.156   4.6799   16.355   3.3736   17.025   4.5841   15.564   4.9828   38.703   5.9222   35.610   7.2480 3.092770 9.359840 
1 1 1    8   39   26 o   18.968   4.7863   4.1865   2.4587   5.7754   3.1008   1.4960   4.0349   21.699   6.5770   16.236   6.9554 5.462337 9.572612 
1 1 1    8   39   27 o   13.426   4.0898  -0.4659   2.0876  -2.7413   2.7416   2.6740   3.2206   10.228   4.8767   16.624   6.5667 -6.395928 8.179502 
1 1 1    8   39   28 o   28.638   4.8234   10.165   2.6606   10.009   3.3598   10.427   4.3568   29.002   5.9960   28.274   7.5571 0.7281704 9.646864 
1 1 1    8   39   29 o   42.911   6.4488   30.041   4.1810   31.320   4.5418   22.942   10.704   53.440   4.2495   32.383   12.177 21.05645 12.89758 
1 1 1    8   39   30 o   26.495   4.7950   7.8929   2.4209   5.7567   2.8809   13.026   4.4658   21.415   6.3065   31.575   7.2248 -10.15982 9.590094 
1 1 1    8   39   31 o   14.372   4.4256   1.0235   2.1257   1.0046   2.4446   1.0822   4.3039   13.073   5.4988   15.671   6.9358 -2.597456 8.851116 
1 1 1    8   40    0 o  100.617   2.7289  103.296   7.7412  103.296   7.7412  103.296   7.7412  100.617   3.8592  100.617   3.8592 -0.000000 0.000000 
1 1 1    8   40    1 o   65.445   3.1802   44.706   4.1546   41.300   5.8318   48.216   5.9202   62.824   4.6414   68.065   4.3489 -5.240749 6.360462 
1 1 1    8   40    2 o   43.358   3.9546   19.994   3.4183   22.332   4.9884   17.925   4.6934   45.811   5.4446   40.906   5.7369 4.904945 7.909180 
1 1 1    8   40    3 o   29.195   6.7788   9.9922   3.8909   10.090   4.2278   9.4507   9.9463   29.599   7.2006   28.791   11.487 0.8074226 13.55758 
1 1 1    8   40    4 o   19.473   5.9737   0.6191   3.9553  -0.5966   4.7052   3.5473   7.3025   16.258   7.2168   22.687   9.5214 -6.428892 11.94740 
1 1 1    8   40    5 o   17.931   5.0808   2.1533   2.8074   3.5502   4.0836   0.9015   3.8658   19.627   7.4820   16.235   6.8758 3.392302 10.16155 
1 1 1    8   40    6 o   27.043   5.5355   8.5871   3.1634   8.6337   4.5601   8.5438   4.3921   27.088   7.9207   26.997   7.7349 0.9176064E-01 11.07098 
1 1 1    8   40    7 o   26.049   5.6110   7.9692   3.2037   8.8025   4.4411   7.0651   4.6260   27.367   7.7578   24.730   8.1086 2.637178 11.22202 
1 1 1    8   40    8 o   78.759   3.2054   65.108   5.0295   59.138   7.1421   70.982   7.0840   74.984   4.7624   82.533   4.2916 -7.548882 6.410782 
1 1 1    8   40    9 o   65.407   3.3908   45.062   4.4120   39.463   6.1671   50.932   6.3146   61.063   5.0498   69.751   4.5265 -8.687309 6.781589 
1 1 1    8   40   10 o   42.463   4.1771   19.451   3.5313   22.006   5.1115   17.118   4.8843   45.264   5.6464   39.663   6.1573 5.600704 8.354268 
1 1 1    8   40   11 o   27.841   5.4117   9.1304   3.2417   12.388   4.6139   5.9545   4.5555   32.655   7.2552   23.027   8.0315 9.627834 10.82332 
1 1 1    8   40   12 o   33.215   6.0123   13.187   3.8671   14.835   6.5998   12.326   4.7721   34.135   9.3817   32.295   7.5214 1.839821 12.02451 
1 1 1    8   40   13 o   19.510   5.1132   3.7053   2.6931   5.1258   3.8950   2.4042   3.7277   21.449   7.4317   17.571   7.0249 3.877781 10.22641 
1 1 1    8   40   14 f   43.397   4.0832   20.898   3.1929   12.100   4.3501   31.172   4.7011   32.295   6.9346   54.499   4.3130 -22.20362 8.166409 
1 1 1    8   40   15 o   34.914   4.4828   13.985   2.9860   18.448   4.2209   9.5137   4.2246   41.526   5.0823   28.301   7.3859 13.22466 8.965538 
1 1 1    8   40   16 o   57.123   3.8484   36.336   4.2103   30.801   6.6301   40.076   5.4503   52.623   6.2997   61.623   4.4222 -9.000656 7.696897 
1 1 1    8   40   17 o   80.057   3.2223   69.274   5.0126   61.699   7.7852   74.638   6.5513   75.602   5.1488   84.511   3.8760 -8.909126 6.444636 
1 1 1    8   40   18 o   26.926   6.2078   9.2610   3.7655   9.0433   6.4260   9.3749   4.6469   26.410   9.5059   27.443   7.9866 -1.032814 12.41567 
1 1 1    8   40   19 o   40.844   5.3762   20.106   4.2197   20.400   5.5207   19.693   6.5442   42.280   6.5288   39.409   8.5433 2.870380 10.75236 
1 1 1    8   40   20 o   27.314   5.6250   9.6995   3.8485   14.986   5.0849   2.6103   5.8884   35.013   7.4804   19.615   8.4026 15.39806 11.24991 
1 1 1    8   40   21 o   43.886   3.9808   20.121   3.3876   15.774   4.2295   27.899   5.6576   37.686   5.6116   50.086   5.6479 -12.40004 7.961679 
1 1 1    8   40   22 o   33.710   4.7544   13.019   3.0384   11.038   3.8634   16.232   4.9192   30.540   6.5172   36.880   6.9243 -6.339809 9.508898 
1 1 1    8   40   23 o   13.202   4.2463  -1.0397   2.4547  -1.0666   3.3630  -1.0091   3.5912   12.966   5.8992   13.438   6.1092 -0.4720716 8.492568 
1 1 1    8   40   24 o   35.676   4.4232   14.375   3.0299   11.549   3.8558   18.935   4.8990   30.940   6.4436   40.412   6.0612 -9.472649 8.846336 
1 1 1    8   40   25 o   11.433   3.8241  -3.4206   2.3057  -5.5887   3.0479  -0.5197   3.5256   9.3124   4.5864   13.554   6.1205 -4.241560 7.648237 
1 1 1    8   40   26 o   28.963   5.2134   10.580   3.0169   9.1488   3.9934   12.484   4.6047   26.730   7.2761   31.197   7.4682 -4.467018 10.42672 
1 1 1    8   40   27 o   10.616   3.5455  -2.8942   2.0523  -0.6040   2.8405  -5.3955   2.9686   12.075   5.4711   9.1576   4.5109 2.917754 7.090937 
1 1 1    8   40   28 o   43.407   3.6352   21.217   3.1020   19.927   3.9931   23.181   4.9263   42.176   4.7339   44.638   5.5180 -2.461967 7.270376 
1 1 1    8   40   29 o   13.445   4.2940  -0.2593   2.4163  -0.3352   3.1342  -0.1482   3.7939   12.835   5.7846   14.054   6.3477 -1.219574 8.588065 
1 1 1    8   40   30 o   17.733   4.7112   3.8772   2.3058   4.5983   2.9365   2.7176   3.7237   18.940   6.4603   16.527   6.8590 2.412724 9.422438 
1 1 1    8   41    0 o   44.595   5.0386   22.076   5.9587   22.076   5.9587   22.076   5.9587   44.595   7.1256   44.595   7.1256 -0.000000 0.000000 
1 1 1    8   41    1 o   81.600   3.2006   68.584   5.1400   63.487   6.6101   76.379   8.1749   78.064   4.2338   85.137   4.8010 -7.073502 6.401167 
1 1 1    8   41    2 o   52.560   3.8761   29.222   4.0326   27.241   5.2728   32.012   6.2590   50.608   5.2094   54.512   5.7409 -3.904297 7.752188 
1 1 1    8   41    3 o   29.257   6.1216   10.945   4.1677   14.300   5.2629   5.3021   6.8249   34.887   7.7467   23.627   9.4806 11.25954 12.24311 
1 1 1    8   41    4 o   23.191   5.2884   5.4923   3.2060   0.6751   4.5703   10.159   4.4985   17.033   7.3518   29.350   7.6039 -12.31736 10.57675 
1 1 1    8   41    5 o   26.108   5.4720   7.5987   3.2397   11.927   4.8675   4.1568   4.3409   31.712   7.7333   20.505   7.7440 11.20714 10.94409 
1 1 1    8   41    6 o   77.121   3.1127   61.977   4.7738   53.549   6.4894   71.918   7.0475   71.322   4.5494   82.919   4.2496 -11.59767 6.225437 
1 1 1    8   41    7 o   90.523   3.2570   86.626   5.7774   87.194   7.4882   85.791   9.0811   91.388   4.0969   89.657   5.0644 1.730843 6.514022 
1 1 1    8   41    8 o   33.369   4.8522   12.753   3.3271   5.5095   4.5092   21.409   4.9292   22.253   7.9676   44.485   5.5402 -22.23190 9.704489 
1 1 1    8   41    9 o   38.215   4.8711   17.057   3.5310   8.5878   4.8487   26.620   5.1523   26.582   8.2585   49.848   5.1680 -23.26546 9.742272 
1 1 1    8   41   10 o   70.895   3.3269   53.730   4.6496   44.411   6.6368   62.712   6.5160   64.404   5.1525   77.386   4.2101 -12.98153 6.653787 
1 1 1    8   41   11 o   13.637   4.6048  -3.7778   3.1620 -11.5383   6.9855  -1.7781   3.5460   14.225   7.0069   13.049   5.9767 1.176183 9.209606 
1 1 1    8   41   12 o   62.873   3.3223   42.867   4.0249   30.652   5.7307   54.758   5.6542   53.264   5.3795   72.483   3.9004 -19.21836 6.644677 
1 1 1    8   41   13 o   24.689   6.0411   5.3517   3.3729   2.7571   3.9059   12.961   6.6889   18.112   7.2074   31.266   9.6971 -13.15336 12.08222 
1 1 1    8   41   14 o   63.128   3.8106   46.229   4.4192   30.347   6.7770   57.978   5.8289   51.826   6.5383   74.429   3.9157 -22.60336 7.621141 
1 1 1    8   41   15 o   51.760   3.6062   29.120   3.7130   26.964   5.3778   31.084   5.1328   49.672   5.4134   53.848   4.7660 -4.176746 7.212417 
1 1 1    8   41   16 o   57.099   3.6773   36.407   4.0561   30.161   6.1909   41.105   5.3690   51.965   5.9569   62.234   4.3136 -10.26891 7.354661 
1 1 1    8   41   17 o   31.531   4.8949   11.273   2.9690   8.4821   3.7716   15.820   4.8143   26.473   7.0111   36.590   6.8326 -10.11705 9.789810 
1 1 1    8   41   18 o   17.397   5.1268   1.6503   2.9073   0.1907   3.6909   4.0362   4.7191   14.791   6.4954   20.002   7.9338 -5.210208 10.25355 
1 1 1    8   41   19 f   23.961   5.9536   7.2332   3.6729   9.1825   4.8892   4.7082   5.5645   26.687   8.2934   21.235   8.5441 5.451691 11.90720 
1 1 1    8   41   20 o   22.991   5.0218   4.7420   3.3382  -2.8568   4.6621   12.737   4.7820   14.039   6.5804   31.943   7.5877 -17.90463 10.04363 
1 1 1    8   41   21 o   16.717   5.1020   1.3607   3.1152   1.8820   4.4447   0.8574   4.3675   17.231   7.3380   16.202   7.0906 1.028212 10.20407 
1 1 1    8   41   22 o   20.432   5.2352   4.5208   2.8187   2.2831   3.6579   7.7920   4.4226   16.626   6.8391   24.238   7.9283 -7.611691 10.47047 
1 1 1    8   41   23 o   21.573   4.6720   5.6485   2.7367   9.6893   3.5580  -0.2060   4.2826   28.158   6.4528   14.989   6.7582 13.16953 9.344064 
1 1 1    8   41   24 o   46.064   3.7728   23.215   3.4223   19.887   4.3986   28.320   5.4479   42.111   5.2226   50.017   5.4461 -7.905510 7.545563 
1 1 1    8   41   25 o   28.764   5.0051   10.301   2.7968   8.7289   3.5238   12.977   4.5977   26.174   6.7023   31.353   7.4352 -5.179321 10.01012 
1 1 1    8   41   26 o   26.017   5.5870   9.1318   3.1060   7.6049   3.9621   11.566   5.0029   23.642   7.4870   28.392   8.2946 -4.750511 11.17392 
1 1 1    8   41   27 o   28.766   4.8017   10.501   2.6988   9.8993   3.5601   11.314   4.1381   28.084   6.4676   29.448   7.0989 -1.364008 9.603303 
1 1 1    8   41   28 o   12.036   3.8867  -0.7524   2.0801  -0.6867   2.7570  -0.8392   3.1693   11.715   5.3330   12.356   5.6555 -0.6409531 7.773401 
1 1 1    8   42    0 o   34.432   5.8459   14.526   4.9336   14.526   4.9336   14.526   4.9336   34.432   8.2673   34.432   8.2673 -0.000000 0.000000 
1 1 1    8   42    1 o   73.280   3.3572   56.528   4.7829   58.645   7.7714   55.238   6.0683   73.906   5.2576   72.653   4.1762 1.253395 6.714377 
1 1 1    8   42    2 o   63.391   4.3996   43.793   5.5159   40.830   7.1964   48.013   8.5881   61.136   5.8855   65.646   6.5412 -4.509846 8.799261 
1 1 1    8   42    3 o   41.005   4.6958   19.409   3.6404   15.034   5.3244   23.250   4.9885   35.548   7.7059   46.461   5.3686 -10.91217 9.391618 
1 1 1    8   42    4 o   67.665   3.3035   48.442   4.4528   54.202   6.3998   43.038   6.1994   71.727   4.4612   63.602   4.8735 8.124321 6.607094 
1 1 1    8   42    5 o   25.857   5.4622   7.8141   3.2666   4.1795   4.5794   11.580   4.6612   20.553   7.8974   31.161   7.5481 -10.60844 10.92445 
1 1 1    8   42    6 o   58.948   3.5289   36.936   4.1190   35.740   5.4227   38.566   6.3330   58.062   4.6697   59.834   5.2922 -1.771381 7.057849 
1 1 1    8   42    7 o   46.110   3.9164   23.270   3.5763   25.690   4.9402   20.607   5.1839   48.960   5.0452   43.260   5.9915 5.699860 7.832727 
1 1 1    8   42    8 o   59.416   3.7230   37.218   4.3703   31.250   5.7058   45.689   6.7976   53.756   5.3072   65.076   5.2228 -11.32041 7.446027 
1 1 1    8   42    9 o   34.693   5.5738   14.376   3.7463   16.771   5.8291   12.691   4.8898   37.006   8.0983   32.380   7.6608 4.625748 11.14761 
1 1 1    8   42   10 o   33.143   5.9691   16.438   4.3698   5.1189   9.1672   19.766   4.9708   24.017   10.390   42.269   5.8800 -18.25200 11.93824 
1 1 1    8   42   11 o   36.569   5.5165   16.318   3.9197   18.798   5.6267   13.979   5.4634   39.723   7.3589   33.416   8.2204 6.307266 11.03307 
1 1 1    8   42   12 o   16.191   4.8689   1.0512   2.7444   2.2226   4.1526   0.1427   3.6569   17.613   7.2724   14.770   6.4758 2.842439 9.737756 
1 1 1    8   42   13 o   21.173   5.2316   5.1028   2.7846   6.6751   3.9804   3.5959   3.8969   23.422   7.5132   18.924   7.2821 4.497303 10.46315 
1 1 1    8   42   14 o   22.918   5.3237   6.3961   2.9843   8.5568   4.0011   3.6867   4.4803   26.384   7.3264   19.453   7.7260 6.930389 10.64745 
1 1 1    8   42   15 o   15.108   4.7813  -0.4501   2.8302  -1.1360   3.5126   0.8195   4.7787   13.291   6.0422   16.926   7.4119 -3.634224 9.562675 
1 1 1    8   42   16 o   29.115   5.8168   10.538   3.4100   9.5938   4.2130   12.331   5.8066   27.851   7.4255   30.380   8.9556 -2.529251 11.63361 
1 1 1    8   42   17 o   39.435   4.0316   17.397   3.1682   19.202   4.5313   15.670   4.4313   41.622   5.4434   37.248   5.9484 4.373871 8.063148 
1 1 1    8   42   18 o   37.196   4.6177   15.959   3.3365   13.807   4.3765   18.944   5.1555   33.961   6.6814   40.431   6.3758 -6.469135 9.235356 
1 1 1    8   42   19 o   56.898   3.8848   32.249   4.0929   25.806   4.8033   49.327   7.8203   48.336   4.9687   65.461   5.9732 -17.12584 7.769599 
1 1 1    8   42   20 o   26.788   5.7678   8.8890   3.1589   7.1893   3.7745   12.863   5.7714   23.617   7.2763   29.959   8.9514 -6.341587 11.53568 
1 1 1    8   42   21 o   31.315   5.0679   11.815   3.0077   10.254   3.7347   14.695   5.0738   28.916   6.6006   33.714   7.6919 -4.797579 10.13576 
1 1 1    8   42   22 o   41.553   4.7510   21.052   3.7864   17.430   5.3803   24.607   5.3297   36.894   7.5520   46.212   5.7666 -9.317326 9.501922 
1 1 1    8   42   23 o   17.747   4.6636   0.1966   3.0853  -9.3920   4.5227   8.5434   4.2197   10.566   5.2694   24.928   7.6961 -14.36230 9.327197 
1 1 1    8   42   24 o   28.632   5.1897   10.875   2.9576   10.696   3.8570   11.130   4.6076   28.912   6.7804   28.352   7.8586 0.5602894 10.37941 
1 1 1    8   42   25 o   32.796   4.7657   13.188   2.9528   11.688   3.7382   15.676   4.8154   30.773   6.2910   34.819   7.1604 -4.045471 9.531433 
1 1 1    8   42   26 o   47.040   4.0780   26.313   3.8267   24.769   5.1890   28.154   5.6660   45.644   5.6842   48.437   5.8489 -2.792622 8.155948 
1 1 1    8   43    0 o   79.194   3.0388   65.043   6.7645   65.043   6.7645   65.043   6.7645   79.194   4.2975   79.194   4.2975 -0.000000 0.000000 
1 1 1    8   43    1 o   22.362   6.1427   3.6393   3.8751   0.4406   4.6885   10.536   6.8843   16.681   7.3229   28.044   9.8643 -11.36283 12.28535 
1 1 1    8   43    2 o   36.371   5.3151   15.832   3.8069   13.005   5.3559   18.719   5.4121   32.201   8.2731   40.540   6.6751 -8.338543 10.63020 
1 1 1    8   43    3 o   56.159   6.6735   45.590   5.4585   30.076   11.569   50.033   6.1909   43.745   12.560   68.573   4.5141 -24.82769 13.34694 
1 1 1    8   43    4 o   32.929   6.7585   15.597   4.6846   11.130   9.8194   16.914   5.3304   28.209   11.350   37.648   7.3410 -9.439608 13.51705 
1 1 1    8   43    5 o   20.880   6.6947   0.6324   6.0874  -1.3116   9.1875   2.1538   8.1274   20.395   9.4516   21.364   9.4838 -0.9688015 13.38937 
1 1 1    8   43    6 o   39.344   5.2762   17.584   3.9979   26.410   6.3654   11.834   5.1376   48.080   6.6196   30.607   8.2180 17.47305 10.55245 
1 1 1    8   43    7 o   15.608   4.9907  -1.2976   3.4399  -4.3955   5.1961   1.1193   4.5896   14.178   6.7414   17.038   7.3607 -2.859846 9.981338 
1 1 1    8   43    8 o   15.869   4.9770   0.0143   3.0979  -0.3106   4.0332   0.4819   4.8379   14.944   6.6538   16.794   7.4033 -1.850073 9.953991 
1 1 1    8   43    9 o   37.217   5.0895   16.294   3.7022   19.601   5.5465   13.637   4.9719   41.172   6.7357   33.262   7.6318 7.910526 10.17909 
1 1 1    8   43   10 o   25.223   5.5736   8.1277   3.2315   9.8629   4.2751   5.8149   4.9357   28.241   7.4577   22.204   8.2850 6.036482 11.14713 
1 1 1    8   43   11 o   66.054   3.4086   46.382   4.4326   42.792   5.7044   51.853   7.0420   63.192   4.5136   68.916   5.1091 -5.724159 6.817263 
1 1 1    8   43   12 o   14.993   4.6772   0.1080   2.7019  -0.0405   3.5406   0.3152   4.1811   14.317   6.3195   15.670   6.8970 -1.353366 9.354415 
1 1 1    8   43   13 o   35.430   5.2483   15.145   3.4996   14.519   4.4041   16.217   5.7645   35.185   6.5030   35.674   8.2394 -0.4890175 10.49654 
1 1 1    8   43   14 f   27.348   4.8046   9.4046   2.9141   13.238   3.9100   4.6154   4.3706   34.361   5.6896   20.335   7.7438 14.02598 9.609290 
1 1 1    8   43   15 o   17.900   5.0905   2.9216   2.7909   3.5688   4.0469   2.3346   3.8541   18.716   7.3713   17.084   7.0225 1.632185 10.18092 
1 1 1    8   43   16 o   20.449   4.4864   3.4451   2.7625  -3.6413   3.9671   10.116   3.8491   12.244   5.8448   28.655   6.8080 -16.41078 8.972743 
1 1 1    8   43   17 o   18.159   4.9631   2.8837   2.7183   0.2529   3.6604   6.1187   4.0589   14.477   6.4033   21.841   7.5846 -7.363851 9.926170 
1 1 1    8   43   18 o   14.809   4.6269  -0.2303   2.7904  -2.5444   3.8695   2.2769   4.0277   12.659   5.9448   16.959   7.0917 -4.299393 9.253853 
1 1 1    8   43   19 o   24.738   5.4973   7.9016   2.9952   6.9430   3.9034   9.2742   4.6709   23.231   7.4390   26.245   8.0960 -3.014553 10.99468 
1 1 1    8   43   20 o   48.368   4.5462   27.878   3.9916   27.568   4.7801   28.591   7.2549   49.743   4.8048   46.994   7.7191 2.749245 9.092305 
1 1 1    8   43   21 o   15.862   4.8580   1.5557   2.7970   1.4510   3.6171   1.7115   4.4111   15.305   6.5718   16.420   7.1563 -1.115426 9.716028 
1 1 1    8   43   22 o   29.166   5.9593   13.573   3.6505   14.230   3.9024   8.9706   10.328   34.925   5.5868   23.408   10.528 11.51634 11.91859 
1 1 1    8   43   23 o   18.886   6.1332   1.1880   4.0194  -0.3225   4.4257   8.3011   9.6039   14.797   6.7417   22.975   10.248 -8.178039 12.26644 
1 1 1    8   43   24 o   17.592   5.6918   1.8999   4.0151   2.7599   4.4083  -2.2860   9.7254   17.145   7.3049   18.038   8.7308 -0.8928070 11.38367 
1 1 1    8   44    0 o   21.222   8.2664   8.5155   7.0750   8.5155   7.0750   8.5155   7.0750   21.222   11.691   21.222   11.691 -0.000000 0.000000 
1 1 1    8   44    1 o   20.586   6.2800   1.3029   5.2208  -6.6623   7.8542   7.6082   6.9881   16.614   8.0007   24.559   9.6819 -7.944477 12.55992 
1 1 1    8   44    2 o   30.139   6.4965   12.339   4.2382   12.566   5.3866   11.971   6.8669   31.138   8.4392   29.140   9.8792 1.998550 12.99308 
1 1 1    8   44    3 o   25.214   6.1131   5.2197   3.8933   0.4503   4.6667   16.139   7.0612   16.473   7.2653   33.955   9.8334 -17.48167 12.22622 
1 1 1    8   44    4 o   21.804   6.2178   2.3680   3.8853  -0.8563   4.5128   11.604   7.6378   15.214   6.8945   28.395   10.349 -13.18047 12.43553 
1 1 1    8   44    5 o   25.192   6.3706   8.7095   4.1228   10.164   4.4537  -0.0000   10.899   28.531   7.6474   21.852   10.191 6.678881 12.74125 
1 1 1    8   44    6 o   20.587   8.3499   4.1772   5.3746   4.1772   5.3746  ?   ?    20.587   8.3499  ?   ?       ?      ? 
1 1 1    8   44    7 o   53.061   6.8185   33.175   5.9687   29.394   6.7386   46.943   12.858   50.370   6.6891   55.753   11.884 -5.382286 13.63698 
1 1 1    8   44    8 o   23.373   7.1085   4.7311   4.8031   3.5594   5.2949   10.174   11.412   19.882   8.2108   26.863   11.606 -6.981199 14.21699 
1 1 1    8   44    9 o   20.615   6.4256   3.0833   3.9492   3.2297   4.2213   2.0565   11.179   18.593   7.4580   22.638   10.466 -4.044447 12.85125 
1 1 1    8   44   10 f   25.998   6.3311   9.3293   3.7771   9.9694   4.1227   5.9850   9.4235   28.337   7.2457   23.660   10.384 4.676893 12.66227 
1 1 1    8   44   11 o   20.897   6.1110   4.6669   3.9232   5.7715   4.3105  -0.6642   9.4699   21.678   7.7873   20.116   9.4200 1.561762 12.22203 
1 1 1    8   44   12 o   44.021   5.1035   23.044   3.9062   22.198   4.6054   25.211   7.3744   44.683   5.1534   43.358   8.8105 1.325001 10.20694 
1 1 1    8   44   13 o   27.150   5.8789   11.022   3.7083   12.610   4.2614   6.0685   7.5263   31.919   6.8720   22.381   9.5406 9.537729 11.75788 
1 1 1    8   44   14 f   38.408   5.3163   15.582   3.8475   8.8106   4.5646   32.201   7.1509   25.507   8.0307   51.309   6.9684 -25.80239 10.63256 
1 1 1    8   44   15 o   48.780   4.3005   26.332   3.9781   23.463   4.8187   32.472   7.0496   45.680   5.2744   51.880   6.7941 -6.200321 8.601048 
1 1 1    8   44   16 o   33.877   5.7281   14.015   3.6352   11.557   4.3803   19.455   6.5155   30.105   7.3328   37.648   8.8019 -7.543900 11.45613 
1 1 1    8   44   17 f   28.747   6.3180   12.561   3.9159   12.976   4.4146   11.029   8.4812   31.908   7.1030   25.587   10.451 6.320702 12.63608 
1 1 1    8   44   18 o   28.867   6.1564   13.710   4.1028   15.126   4.6678   8.8986   8.6027   34.308   7.0447   23.426   10.098 10.88282 12.31289 
1 1 1    8   44   19 o   25.171   6.7556   9.2480   3.9778   8.6647   4.2993   12.716   10.483   24.965   7.7808   25.377   11.046 -0.4119740 13.51128 
1 1 1    8   44   20 o   28.823   6.4958   13.619   4.1555   14.024   4.5068   11.319   10.737   33.012   7.0348   24.634   10.922 8.377674 12.99167 
1 1 1    8   44   21 o   27.531   5.3618   11.767   3.5194   15.181   4.3221   5.0474   6.0630   34.896   6.4343   20.167   8.5789 14.72873 10.72367 
1 1 1    8   44   22 o   17.863   5.0989   3.5608   2.9717   5.5526   3.9459   0.9507   4.5170   20.149   7.4295   15.576   6.9854 4.573702 10.19772 
1 1 1    8   45    0 o   25.223   9.4739   13.213   9.0175   13.213   9.0175   13.213   9.0175   25.223   13.398   25.223   13.398 -0.000000 0.000000 
1 1 1    8   45    1 o   26.867   6.6727   10.195   4.4527   9.9220   6.3953   10.453   6.2032   26.518   9.4893   27.217   9.3837 -0.6998940 13.34538 
1 1 1    8   45    2 o   21.653   6.2457   4.9412   4.3270   7.5346   6.3576   2.7031   5.9059   23.935   9.2824   19.371   8.3591 4.563593 12.49149 
1 1 1    8   45    3 o   24.582   5.8956   7.9344   3.4308   7.9042   4.4561   7.9785   5.3761   24.697   7.9522   24.467   8.7059 0.2296867 11.79111 
1 1 1    8   45    4 o   42.831   4.7687   21.753   3.9229   17.422   5.3932   26.619   5.7166   37.385   7.4773   48.277   5.9206 -10.89197 9.537434 
1 1 1    8   45    5 o   25.406   5.8128   8.6399   3.4628   6.5920   5.0844   10.411   4.7290   22.688   8.4202   28.123   8.0160 -5.435343 11.62563 
1 1 1    8   45    6 o   56.162   4.1007   36.454   4.5208   32.017   6.7200   40.122   6.1102   52.186   6.4385   60.139   5.0801 -7.953178 8.201333 
1 1 1    8   45    7 o   21.280   5.9478   5.3996   3.6660   5.9633   6.0267   5.0686   4.6189   21.963   8.8691   20.596   7.9275 1.366796 11.89563 
1 1 1    8   45    8 o   34.153   5.0532   14.256   3.4172   10.059   4.5529   19.669   5.1711   27.486   7.8752   40.819   6.3341 -13.33282 10.10647 
1 1 1    8   45    9 o   26.253   6.0863   9.6032   3.6780   11.035   5.5007   8.4451   4.9464   27.775   8.8245   24.730   8.3847 3.045135 12.17266 
1 1 1    8   45   10 f   17.047   5.1739   1.9359   3.0997   1.8429   5.0530   1.9921   3.9251   17.557   7.6555   16.537   6.9622 1.020237 10.34787 
1 1 1    8   45   11 o   14.056   4.5928  -1.8170   2.9351   0.2594   4.7604  -3.0906   3.7281   16.027   7.1798   12.086   5.7294 3.941211 9.185631 
1 1 1    8   45   12 o   54.536   3.4140   32.758   3.6137   23.732   4.9486   43.070   5.2895   45.849   5.3967   63.224   4.1832 -17.37509 6.828096 
1 1 1    8   45   13 o   45.089   3.9193   23.236   3.5212   20.784   4.8764   25.907   5.0899   42.389   5.7520   47.790   5.3253 -5.401711 7.838642 
1 1 1    8   45   14 o   22.412   5.1233   6.5882   2.8698   3.2091   4.1893   9.5759   3.9393   17.804   7.3205   27.020   7.1695 -9.216341 10.24658 
1 1 1    8   45   15 o   16.983   4.9786   2.5786   2.8122   1.1735   3.9550   4.0155   3.9995   15.439   6.7520   18.527   7.3181 -3.088128 9.957117 
1 1 1    8   45   16 o   37.437   4.8255   17.085   3.4725   12.244   4.5485   23.849   5.3766   30.181   7.5473   44.693   6.0151 -14.51150 9.651081 
1 1 1    8   45   17 o   17.591   5.1210   3.1178   2.8978   3.1010   3.9017   3.1385   4.3276   17.416   7.0968   17.765   7.3849 -0.3484116 10.24209 
1 1 1    8   45   18 o   18.094   5.0644   3.6045   2.8434   5.3502   3.8243   1.4467   4.2519   20.217   7.3277   15.970   6.9926 4.246165 10.12876 
1 1 1    8   45   19 o   19.809   4.7145   2.9573   3.0589  -5.3018   4.3891   10.757   4.2653   11.743   5.7282   27.874   7.4896 -16.13044 9.428983 
1 1 1    8   46    0 o   12.236   5.7602   0.3497   5.1359   0.3497   5.1359   0.3497   5.1359   12.236   8.1462   12.236   8.1462 -0.000000 0.000000 
1 1 1    8   46    1 o   22.026   6.1188   5.9382   3.8852   8.0343   6.1687   4.5600   5.0020   23.931   9.1745   20.120   8.0985 3.810463 12.23758 
1 1 1    8   46    2 o   15.348   4.9052  -0.4026   3.2215  -1.2783   4.3623   0.6479   4.7778   14.353   6.5970   16.343   7.2610 -1.989860 9.810314 
1 1 1    8   46    3 o   50.953   3.8420   29.356   3.9043   26.858   5.4776   31.937   5.5666   48.515   5.6453   53.392   5.2129 -4.877392 7.683988 
1 1 1    8   46    4 o   34.906   5.3564   15.551   3.6421   17.799   5.2564   13.476   5.0511   37.789   7.2134   32.024   7.9203 5.765141 10.71279 
1 1 1    8   46    5 o   50.237   5.8075   32.516   5.4390   33.277   8.9608   32.072   6.8438   48.595   9.5606   51.880   6.5959 -3.285023 11.61506 
1 1 1    8   46    6 o   30.665   6.7742   13.809   4.7027   18.044   7.0278   10.375   6.3282   34.890   9.7169   26.441   9.4416 8.449680 13.54848 
1 1 1    8   46    7 o   31.391   5.9678   13.386   3.7314   14.435   6.2171   12.795   4.6651   31.359   9.2739   31.423   7.5136 -0.6417465E-01 11.93563 
1 1 1    8   46    8 o   16.898   5.1147   1.9191   3.1599  -0.2892   5.0352   3.3538   4.0586   15.778   7.1890   18.017   7.2772 -2.239665 10.22937 
1 1 1    8   46    9 o   29.603   5.4908   12.250   3.3716   9.6114   5.1288   14.257   4.4742   25.667   8.5378   33.538   6.9067 -7.871279 10.98166 
1 1 1    8   46   10 o   32.785   5.4057   14.897   3.5383   12.117   5.6497   16.692   4.5386   28.244   8.9400   37.327   6.0796 -9.082901 10.81137 
1 1 1    8   46   11 o   24.846   5.7199   8.7391   3.3539   6.4384   4.6749   11.179   4.8145   21.607   8.0631   28.084   8.1153 -6.476662 11.43985 
1 1 1    8   46   12 o   23.578   5.7807   6.8817   3.3955   12.644   5.6260   3.5804   4.2586   28.985   8.8739   18.170   7.4107 10.81551 11.56133 
1 1 1    8   46   13 o   15.484   5.0864  -0.4253   3.2770  -0.4888   6.7643  -0.4059   3.7459   17.167   8.0147   13.801   6.2649 3.365535 10.17277 
1 1 1    8   46   14 o   53.522   4.8755   33.888   4.6399   40.952   9.0477   31.367   5.4048   54.679   8.2735   52.366   5.1605 2.312485 9.751006 
1 1 1    8   46   15 o   47.456   6.5506   0.0000   0.0000  ?   ?    28.017   6.2172  ?   ?    47.456   6.5506      ?      ? 
1 1 1    8   46   16 o   15.887   5.1097   0.7324   3.4894  -1.3807   6.2736   1.6789   4.1988   15.877   7.4880   15.897   6.9547 -0.2028084E-01 10.21947 
1 1 1    8   47    0 f   39.354   5.4837   19.131   5.4388   19.131   5.4388   19.131   5.4388   39.354   7.7551   39.354   7.7551 -0.000000 0.000000 
1 1 1    8   47    1 o   32.386   5.3668   13.395   3.7049   7.3183   4.8071   22.285   5.8146   22.680   8.2160   42.092   6.9070 -19.41188 10.73353 
1 1 1    8   47    2 o   16.332   5.2590   0.2810   3.8285  -1.6437   5.9575   1.6351   4.9970   15.755   7.3947   16.908   7.4798 -1.152874 10.51806 
1 1 1    8   47    3 o   22.071   5.9357   6.7768   3.6063   5.6503   4.8175   8.2127   5.4392   20.646   8.0651   23.496   8.7112 -2.849564 11.87140 
1 1 1    8   47    4 o   26.236   5.7618   10.118   3.5361   7.0190   5.3330   12.550   4.7239   22.157   8.5204   30.315   7.7586 -8.157698 11.52361 
1 1 1    8   47    5 o   19.806   5.8185   4.6617   3.9678   6.4795   4.6476  -0.2251   7.6202   21.690   8.0502   17.923   8.4033 3.766630 11.63705 
1 1 1    8   47    6 o   24.512   5.6431   8.4368   3.1529   8.6724   4.8575   8.2653   4.1446   24.489   8.3090   24.535   7.6380 -0.4590988E-01 11.28619 
1 1 1    8   47    7 o   15.225   4.7953   0.6145   2.9426   0.2762   4.3816   0.8924   3.9715   15.216   6.8496   15.234   6.7128 -0.1830769E-01 9.590551 
1 1 1    8   47    8 o   11.894   4.0370  -4.0415   2.8202  -6.6087   4.1815  -1.8991   3.8198   10.981   5.4088   12.806   5.9944 -1.824946 8.073918 
1 1 1    8   47    9 o   17.963   5.0313   2.8261   2.9775  -0.9369   4.2324   6.5132   4.1895   14.092   6.4857   21.834   7.6937 -7.741955 10.06265 
1 1 1    8   47   10 o   34.833   4.8923   15.611   3.3294   11.753   4.6539   19.656   4.7650   29.061   7.8300   40.605   5.8676 -11.54368 9.784518 
1 1 1    8   47   11 o   23.457   4.9796   7.1801   2.8650   11.794   4.1231   2.8726   3.9839   29.915   7.0069   16.999   7.0772 12.91664 9.959127 
1 1 1    8   47   12 o   33.792   5.4313   16.623   3.6795   12.485   5.8002   19.410   4.7600   27.673   9.0795   39.911   5.9632 -12.23820 10.86265 
1 1 1    8   48    0 o   22.686   8.1090   10.569   6.3924   10.569   6.3924   10.569   6.3924   22.686   11.468   22.686   11.468 -0.000000 0.000000 
1 1 1    8   48    1 o   20.156   5.6995   4.9346   3.7642   0.9212   5.4555   8.5814   5.2003   16.590   7.5387   23.721   8.5501 -7.131357 11.39899 
1 1 1    8   48    2 o   25.401   5.6764   9.3933   3.5567   13.749   5.0112   4.9716   5.0488   31.143   8.0032   19.660   8.0521 11.48338 11.35287 
1 1 1    8   48    3 o   21.217   6.1639   6.2260   3.8774   7.6768   7.7047   5.7339   4.4871   22.024   9.5262   20.410   7.8247 1.613300 12.32783 
1 1 1    8   48    4 o   16.129   4.9702   1.4679   3.0781  -0.5349   4.2519   3.6734   4.4618   14.210   6.5236   18.047   7.5002 -3.837153 9.940324 
1 1 1    8   48    5 o   21.168   5.4656   5.4669   3.3882   0.7872   4.6229   10.898   4.9803   15.562   7.0188   26.774   8.3803 -11.21208 10.93129 
1 1 1    9    0    0 o  471.601   8.5128  2230.36  113.388  2230.36  113.388  2230.36  113.388  471.601   12.039  471.601   12.039 -0.000000 0.000000 
1 1 1    9    0    1 f   97.109   2.6447   94.736   7.2407   94.736   7.2407   94.736   7.2407   97.109   3.7402   97.109   3.7402 -0.000000 0.000000 
1 1 1    9    0    2 o   81.303   2.0760   66.367   4.7603   66.367   4.7603   66.367   4.7603   81.303   2.9358   81.303   2.9358 -0.000000 0.000000 
1 1 1    9    0    3 o   73.096   2.0687   53.692   4.2621   53.692   4.2621   53.692   4.2621   73.096   2.9256   73.096   2.9256 -0.000000 0.000000 
1 1 1    9    0    4 o   79.353   2.1204   63.246   4.7442   63.246   4.7442   63.246   4.7442   79.353   2.9986   79.353   2.9986 -0.000000 0.000000 
1 1 1    9    0    5 o  369.798   4.0032  1369.04   41.850  1369.04   41.850  1369.04   41.850  369.798   5.6614  369.798   5.6614 -0.000000 0.000000 
1 1 1    9    0    6 o  168.001   2.4711  282.658   11.731  282.658   11.731  282.658   11.731  168.001   3.4947  168.001   3.4947 -0.000000 0.000000 
1 1 1    9    0    7 o   44.443   2.2152   20.048   2.7567   20.048   2.7567   20.048   2.7567   44.443   3.1328   44.443   3.1328 -0.000000 0.000000 
1 1 1    9    0    8 o  153.626   2.9376  236.589   12.744  236.589   12.744  236.589   12.744  153.626   4.1545  153.626   4.1545 -0.000000 0.000000 
1 1 1    9    0    9 o  290.063   2.8910  842.091   23.708  842.091   23.708  842.091   23.708  290.063   4.0885  290.063   4.0885 -0.000000 0.000000 
1 1 1    9    0   10 o  287.853   2.8659  829.311   23.323  829.311   23.323  829.311   23.323  287.853   4.0529  287.853   4.0529 -0.000000 0.000000 
1 1 1    9    0   11 o  299.366   2.9339  896.992   24.831  896.992   24.831  896.992   24.831  299.366   4.1491  299.366   4.1491 -0.000000 0.000000 
1 1 1    9    0   12 o  518.881   4.5631  2696.11   66.946  2696.11   66.946  2696.11   66.946  518.881   6.4532  518.881   6.4532 -0.000000 0.000000 
1 1 1    9    0   13 o  438.500   4.6129  1926.41   57.183  1926.41   57.183  1926.41   57.183  438.500   6.5236  438.500   6.5236 -0.000000 0.000000 
1 1 1    9    0   14 o  503.624   5.1998  2542.20   74.034  2542.20   74.034  2542.20   74.034  503.624   7.3536  503.624   7.3536 -0.000000 0.000000 
1 1 1    9    0   15 o  154.718   2.3902  239.805   10.449  239.805   10.449  239.805   10.449  154.718   3.3802  154.718   3.3802 -0.000000 0.000000 
1 1 1    9    0   16 o  340.491   3.6386  1161.34   35.024  1161.34   35.024  1161.34   35.024  340.491   5.1458  340.491   5.1458 -0.000000 0.000000 
1 1 1    9    0   17 o  133.371   2.2999  178.288   8.6644  178.288   8.6644  178.288   8.6644  133.371   3.2525  133.371   3.2525 -0.000000 0.000000 
1 1 1    9    0   18 o  182.705   2.5266  334.416   13.046  334.416   13.046  334.416   13.046  182.705   3.5732  182.705   3.5732 -0.000000 0.000000 
1 1 1    9    0   19 o  102.677   2.1443  105.753   6.2154  105.753   6.2154  105.753   6.2154  102.677   3.0325  102.677   3.0325 -0.000000 0.000000 
1 1 1    9    0   20 o   65.073   2.6679   42.805   4.8759   42.805   4.8759   42.805   4.8759   65.073   3.7729   65.073   3.7729 -0.000000 0.000000 
1 1 1    9    0   21 o  124.390   3.8729  155.919   13.569  155.919   13.569  155.919   13.569  124.390   5.4771  124.390   5.4771 -0.000000 0.000000 
1 1 1    9    0   22 o   29.309   5.2328   10.093   3.7463   10.093   3.7463   10.093   3.7463   29.309   7.4003   29.309   7.4003 -0.000000 0.000000 
1 1 1    9    0   23 o  155.469   2.9254  242.500   12.844  242.500   12.844  242.500   12.844  155.469   4.1372  155.469   4.1372 -0.000000 0.000000 
1 1 1    9    0   24 o  213.469   3.4676  457.162   20.912  457.162   20.912  457.162   20.912  213.469   4.9040  213.469   4.9040 -0.000000 0.000000 
1 1 1    9    0   25 o   26.732   4.2070   8.1353   2.7753   8.1353   2.7753   8.1353   2.7753   26.732   5.9496   26.732   5.9496 -0.000000 0.000000 
1 1 1    9    0   26 o   77.266   2.7538   60.226   5.9857   60.226   5.9857   60.226   5.9857   77.266   3.8945   77.266   3.8945 -0.000000 0.000000 
1 1 1    9    0   27 o   21.463   5.3084   6.0504   2.9114   6.0504   2.9114   6.0504   2.9114   21.463   7.5072   21.463   7.5072 -0.000000 0.000000 
1 1 1    9    0   28 o   59.535   2.9088   36.004   4.8508   36.004   4.8508   36.004   4.8508   59.535   4.1137   59.535   4.1137 -0.000000 0.000000 
1 1 1    9    0   29 o  189.452   3.2658  360.470   17.477  360.470   17.477  360.470   17.477  189.452   4.6185  189.452   4.6185 -0.000000 0.000000 
1 1 1    9    0   31 o   43.089   4.8898   19.785   5.5806   19.785   5.5806   19.785   5.5806   43.089   6.9153   43.089   6.9153 -0.000000 0.000000 
1 1 1    9    0   32 o   46.930   4.4970   23.382   5.7990   23.382   5.7990   23.382   5.7990   46.930   6.3597   46.930   6.3597 -0.000000 0.000000 
1 1 1    9    0   33 o  178.307   4.5449  322.251   22.856  322.251   22.856  322.251   22.856  178.307   6.4274  178.307   6.4274 -0.000000 0.000000 
1 1 1    9    0   34 o   68.488   4.0193   48.288   7.6821   48.288   7.6821   48.288   7.6821   68.488   5.6841   68.488   5.6841 -0.000000 0.000000 
1 1 1    9    0   35 o   48.064   3.1544   23.840   4.2193   23.840   4.2193   23.840   4.2193   48.064   4.4610   48.064   4.4610 -0.000000 0.000000 
1 1 1    9    0   37 o  110.067   4.0076  123.718   12.406  123.718   12.406  123.718   12.406  110.067   5.6676  110.067   5.6676 -0.000000 0.000000 
1 1 1    9    0   38 o   9.1745   4.3599  -0.9399   3.0976  -0.9399   3.0976  -0.9399   3.0976   9.1745   6.1658   9.1745   6.1658 -0.000000 0.000000 
1 1 1    9    0   39 o  111.553   2.8166  125.922   8.8623  125.922   8.8623  125.922   8.8623  111.553   3.9833  111.553   3.9833 -0.000000 0.000000 
1 1 1    9    0   40 o   71.350   2.7701   51.842   5.5549   51.842   5.5549   51.842   5.5549   71.350   3.9175   71.350   3.9175 -0.000000 0.000000 
1 1 1    9    0   41 o   46.432   2.4643   22.102   3.2001   22.102   3.2001   22.102   3.2001   46.432   3.4850   46.432   3.4850 -0.000000 0.000000 
1 1 1    9    0   42 o   28.573   2.9021   8.5607   2.2697   8.5607   2.2697   8.5607   2.2697   28.573   4.1042   28.573   4.1042 -0.000000 0.000000 
1 1 1    9    0   43 o   30.385   2.7698   9.4972   2.3860   9.4972   2.3860   9.4972   2.3860   30.385   3.9171   30.385   3.9171 -0.000000 0.000000 
1 1 1    9    0   44 o   28.370   3.2910   8.7249   2.4580   8.7249   2.4580   8.7249   2.4580   28.370   4.6542   28.370   4.6542 -0.000000 0.000000 
1 1 1    9    0   45 o   19.766   4.3566   5.0200   2.1288   5.0200   2.1288   5.0200   2.1288   19.766   6.1611   19.766   6.1611 -0.000000 0.000000 
1 1 1    9    0   46 o   12.630   4.5352   2.4884   2.0049   2.4884   2.0049   2.4884   2.0049   12.630   6.4138   12.630   6.4138 -0.000000 0.000000 
1 1 1    9    0   47 f   26.029   3.3847   7.5683   2.2536   7.5683   2.2536   7.5683   2.2536   26.029   4.7866   26.029   4.7866 -0.000000 0.000000 
1 1 1    9    0   48 o   14.328   4.5277   3.1265   1.9376   3.1265   1.9376   3.1265   1.9376   14.328   6.4031   14.328   6.4031 -0.000000 0.000000 
1 1 1    9    0   49 f   57.201   3.8599   35.273   6.1397   35.273   6.1397   35.273   6.1397   57.201   5.4587   57.201   5.4587 -0.000000 0.000000 
1 1 1    9    0   50 o   16.747   4.3587   3.9415   1.9035   3.9415   1.9035   3.9415   1.9035   16.747   6.1642   16.747   6.1642 -0.000000 0.000000 
1 1 1    9    0   51 o   37.056   3.3270   15.021   3.3962   15.021   3.3962   15.021   3.3962   37.056   4.7052   37.056   4.7052 -0.000000 0.000000 
1 1 1    9    0   52 o   45.824   2.7090   22.245   3.4637   22.245   3.4637   22.245   3.4637   45.824   3.8311   45.824   3.8311 -0.000000 0.000000 
1 1 1    9    0   53 o   10.767   4.5243   1.7088   2.3550   1.7088   2.3550   1.7088   2.3550   10.767   6.3983   10.767   6.3983 -0.000000 0.000000 
1 1 1    9    1    0 o  279.906   3.9893  784.731   31.554  784.731   31.554  784.731   31.554  279.906   5.6417  279.906   5.6417 -0.000000 0.000000 
1 1 1    9    1    1 o   50.096   2.3284   24.543   2.2925   22.299   2.9321   28.072   3.6773   47.216   3.1049   52.976   3.4707 -5.759430 4.656898 
1 1 1    9    1    2 o  399.530   3.9901  1603.54   31.492  1638.36   41.660  1557.12   48.103  404.635   5.1479  394.425   6.0979 10.21014 7.980279 
1 1 1    9    1    3 o  403.210   4.5425  1623.57   34.569  1615.77   42.330  1639.18   59.899  401.828   5.2672  404.592   7.4024 -2.764465 9.085084 
1 1 1    9    1    4 o  254.863   3.0630  649.980   15.609  667.869   22.079  632.107   22.069  258.371   4.2727  251.356   4.3900 7.015778 6.125997 
1 1 1    9    1    5 o  519.505   5.2983  2702.92   55.049  2724.60   77.848  2681.24   77.854  521.591   7.4625  517.419   7.5234 4.172791 10.59669 
1 1 1    9    1    6 f  178.642   2.3563  318.132   8.3440  327.236   12.755  311.321   11.032  180.865   3.5260  176.419   3.1267 4.446289 4.712681 
1 1 1    9    1    7 o  197.173   2.9378  385.733   11.385  405.945   18.040  372.355   14.676  201.421   4.4782  192.924   3.8037 8.497391 5.875551 
1 1 1    9    1    8 o  134.069   2.5380  178.277   6.6751  172.285   8.5721  187.508   10.639  131.236   3.2659  136.901   3.8858 -5.665741 5.075956 
1 1 1    9    1    9 o  502.275   4.8441  2522.32   48.198  2557.14   73.640  2496.22   63.750  505.254   7.2874  499.297   6.3839 5.957123 9.688172 
1 1 1    9    1   10 o  413.914   4.0890  1718.80   33.470  1690.05   51.096  1740.41   44.296  410.840   6.2184  416.987   5.3115 -6.147858 8.178055 
1 1 1    9    1   11 o  323.475   3.4064  1049.75   21.789  1030.06   33.252  1064.57   28.845  320.789   5.1828  326.162   4.4219 -5.372833 6.812818 
1 1 1    9    1   12 o   51.132   2.0540   26.077   2.0904   26.918   3.1333   25.402   2.8063   51.872   3.0202   50.392   2.7845 1.480286 4.107902 
1 1 1    9    1   13 o  155.616   2.2498  242.386   6.9327  241.699   10.567  242.906   9.1860  155.415   3.3996  155.816   2.9477 -0.4003296 4.499604 
1 1 1    9    1   14 o  120.518   2.0725  146.040   4.9351  140.409   7.5105  150.318   6.5468  118.458   3.1701  122.577   2.6705 -4.119698 4.145002 
1 1 1    9    1   15 o  105.474   1.9792  111.404   4.1417  110.509   6.2531  112.103   5.5282  105.093   2.9750  105.855   2.6112 -0.7624893 3.958422 
1 1 1    9    1   16 o  233.432   2.8859  545.628   13.473  541.369   19.046  549.893   19.061  232.519   4.0956  234.344   4.0670 -1.825592 5.771866 
1 1 1    9    1   17 o  224.998   2.8179  507.062   12.679  515.363   17.932  498.761   17.931  226.843   3.9524  223.153   4.0176 3.689346 5.635876 
1 1 1    9    1   18 f  162.165   2.4201  263.303   7.8486  259.951   11.089  266.668   11.111  161.130   3.4410  163.201   3.4039 -2.070770 4.840148 
1 1 1    9    1   19 o   33.255   3.0236   11.208   1.9878   9.7663   2.9058   12.476   2.7252   31.215   4.6545   35.294   3.8607 -4.079020 6.047277 
1 1 1    9    1   20 o  199.895   3.9309  400.801   14.848  401.541   25.610  400.425   18.224  199.920   6.4050  199.870   4.5588 0.4922485E-01 7.861724 
1 1 1    9    1   21 o  156.126   4.1151  244.821   12.839  257.884   18.267  232.067   18.050  160.257   5.6993  151.996   5.9375 8.260147 8.230159 
1 1 1    9    1   22 o  224.233   4.3219  504.926   18.285  506.756   31.642  504.008   22.405  224.348   7.0519  224.117   4.9985 0.2309418 8.643725 
1 1 1    9    1   23 f   92.534   2.6465   85.803   4.8968   84.854   6.9702   86.728   6.8809   92.027   3.7871   93.041   3.6977 -1.014511 5.292931 
1 1 1    9    1   24 f  112.624   2.7514  127.212   6.1839  137.817   8.7920  116.829   8.6995  117.282   3.7482  107.967   4.0288 9.315163 5.502740 
1 1 1    9    1   25 o  151.375   3.5578  228.183   10.140  235.451   17.744  224.659   12.356  153.056   5.7966  149.693   4.1271 3.362320 7.115668 
1 1 1    9    1   26 o  214.928   4.2112  463.298   17.043  468.476   29.665  460.747   20.822  215.616   6.8792  214.240   4.8594 1.376053 8.422406 
1 1 1    9    1   27 o   81.727   3.4794   68.261   5.3000   63.733   9.2143   70.499   6.4790   79.599   5.7879   83.854   3.8633 -4.254524 6.958816 
1 1 1    9    1   28 o  167.971   3.8120  282.098   12.019  288.261   21.104  279.139   14.623  169.167   6.2376  166.775   4.3839 2.392349 7.624073 
1 1 1    9    1   29 o   78.657   3.8592   0.0000   0.0000  ?   ?    62.090   6.0711  ?   ?    78.657   3.8592      ?      ? 
1 1 1    9    1   30 o  118.654   3.9639  142.042   9.3995  139.908   13.497  144.051   13.097  117.766   5.7306  119.542   5.4782 -1.775986 7.927842 
1 1 1    9    1   31 o  168.310   3.1059  284.993   10.455  288.655   14.834  281.379   14.737  169.387   4.3786  167.233   4.4062 2.154663 6.211852 
1 1 1    9    1   32 o   52.908   2.8570   28.130   3.0169   30.756   4.3515   25.699   4.1865   55.290   3.9351   50.525   4.1430 4.765442 5.713939 
1 1 1    9    1   33 o   98.054   2.7314   96.828   5.3562   96.660   7.6167   96.991   7.5336   97.966   3.8874   98.142   3.8381 -0.1761017 5.462890 
1 1 1    9    1   34 o   63.708   3.4531   41.507   4.0900   40.107   7.2017   42.173   4.9690   62.745   5.7389   64.670   3.8419 -1.924618 6.906106 
1 1 1    9    1   35 o   40.647   3.8742   16.923   2.9651   17.079   3.6390   16.616   5.1145   41.062   4.4311   40.231   6.3564 0.8308563 7.748450 
1 1 1    9    1   36 o  143.780   4.1979  209.370   12.071  209.370   12.071  ?   ?   143.780   4.1979  ?   ?       ?      ? 
1 1 1    9    1   37 o   40.297   6.6509   16.841   5.3603   16.841   5.3603  ?   ?    40.297   6.6509  ?   ?       ?      ? 
1 1 1    9    1   38 o   36.932   4.9431   14.624   3.5485   12.689   5.1650   16.354   4.8834   34.091   7.7490   39.773   6.1391 -5.682697 9.886131 
1 1 1    9    1   39 o   51.141   3.4935   26.808   3.2761   26.806   5.9565   26.809   3.9227   50.887   5.8526   51.395   3.8163 -0.5076637 6.986946 
1 1 1    9    1   40 o   36.672   2.9307   13.761   2.0580   13.630   3.4356   13.834   2.5701   36.423   4.7162   36.920   3.4806 -0.4963036 5.861469 
1 1 1    9    1   41 o   18.673   4.1663   3.4996   1.8601   1.5591   2.6844   5.2918   2.5798   15.264   6.0060   22.082   5.7758 -6.818154 8.332640 
1 1 1    9    1   42 o   23.182   4.4056   5.9734   2.0985   5.0726   3.1602   6.6838   2.8065   21.630   6.6567   24.734   5.7730 -3.104374 8.811296 
1 1 1    9    1   43 o   13.538   3.9252   0.7016   1.7273   1.5891   2.4571  -0.1656   2.4288   14.803   5.7645   12.273   5.3291 2.529932 7.850447 
1 1 1    9    1   44 f   27.995   3.5875   8.6142   1.8667   9.1842   2.3499   7.6393   3.0732   29.810   3.9415   26.181   5.9954 3.629452 7.174984 
1 1 1    9    1   45 o   49.487   3.4280   25.418   2.9732   24.992   3.4509   26.645   5.8568   49.302   3.4997   49.672   5.8955 -0.3699951 6.855986 
1 1 1    9    1   46 o   66.662   2.2800   45.645   3.0388   46.685   4.3688   44.671   4.2296   67.388   3.2415   65.937   3.2073 1.450760 4.560061 
1 1 1    9    1   47 o   22.388   3.4860   5.5615   1.5236   4.6520   2.1445   6.4885   2.1651   20.387   5.2333   24.390   4.6065 -4.003588 6.971946 
1 1 1    9    1   48 o   18.392   4.5570   3.3494   1.7623   3.1023   1.9670   4.3547   3.9677   16.773   5.2699   20.010   7.4359 -3.236956 9.113962 
1 1 1    9    1   49 o   16.535   4.2172   2.7976   1.7718   3.0272   2.7348   2.6315   2.3260   17.069   6.1957   16.001   5.7231 1.068544 8.434434 
1 1 1    9    1   50 o   22.986   4.0390   6.1027   1.8099   6.7790   2.9378   5.6890   2.2978   23.769   6.1388   22.202   5.2506 1.566519 8.077937 
1 1 1    9    1   51 o   29.848   3.0880   9.7161   1.8187   9.1967   2.7525   10.119   2.4231   28.919   4.7589   30.777   3.9365 -1.858433 6.176015 
1 1 1    9    1   52 o   12.516   3.6202   1.0790   1.4398   1.2756   1.9549   0.8459   2.1286   12.700   5.0831   12.332   5.1561 0.3678827 7.240366 
1 1 1    9    1   53 f   18.428   4.2034   4.2048   1.9743   1.4684   3.0710   6.1325   2.5776   14.534   6.1405   22.322   5.7419 -7.788529 8.406896 
1 1 1    9    2    0 o  301.057   3.4028  907.306   28.959  907.306   28.959  907.306   28.959  301.057   4.8123  301.057   4.8123 -0.000000 0.000000 
1 1 1    9    2    1 o  217.463   3.1352  474.678   13.337  480.752   17.217  465.563   21.090  219.219   3.9269  215.706   4.8885 3.513290 6.270398 
1 1 1    9    2    2 o  601.187   6.4860  3635.76   73.371  3663.48   89.858  3580.32  127.090  604.854   7.4281  597.521   10.635 7.333191 12.97207 
1 1 1    9    2    3 o  364.399   4.1829  1326.43   28.761  1321.19   35.216  1336.92   49.840  363.374   4.8458  365.424   6.8195 -2.050079 8.365823 
1 1 1    9    2    4 o  340.722   3.9265  1149.42   25.342  1124.09   31.021  1200.23   43.938  335.181   4.6276  346.262   6.3446 -11.08093 7.852911 
1 1 1    9    2    5 o  474.575   4.6651  2264.04   43.724  2316.52   57.833  2194.02   66.804  481.068   6.0109  468.082   7.1359 12.98624 9.330151 
1 1 1    9    2    6 o  450.469   4.8671  2017.86   41.468  2075.05   71.860  1989.31   50.775  455.125   7.8946  445.812   5.6946 9.312683 9.734106 
1 1 1    9    2    7 o  405.485   4.8412  1640.47   38.544  1677.65   60.895  1615.61   49.786  409.253   7.4398  401.716   6.1967 7.536804 9.682449 
1 1 1    9    2    8 o  190.267   2.8968  359.919   10.837  374.377   17.111  350.236   14.003  193.429   4.4231  187.105   3.7421 6.324051 5.793658 
1 1 1    9    2    9 o  155.275   2.6872  242.114   8.1740  236.661   12.858  245.811   10.589  153.795   4.1803  156.755   3.3775 -2.960098 5.374303 
1 1 1    9    2   10 o  146.070   2.4417  211.549   6.7641  219.385   11.681  207.595   8.2968  148.078   3.9441  144.062   2.8796 4.016312 4.883472 
1 1 1    9    2   11 o  385.409   4.4200  1498.63   32.008  1454.99   55.398  1520.51   39.216  381.066   7.2688  389.752   5.0309 -8.685883 8.840016 
1 1 1    9    2   12 o  441.433   4.8159  1939.97   40.218  1992.43   69.635  1913.72   49.266  445.730   7.8113  437.136   5.6351 8.594391 9.631798 
1 1 1    9    2   13 o  420.494   4.7110  1770.27   37.380  1780.15   64.721  1765.32   45.790  421.194   7.6830  419.793   5.4538 1.400848 9.421921 
1 1 1    9    2   14 o  358.023   4.3649  1284.05   30.645  1288.67   48.386  1280.96   39.600  358.478   6.7488  357.567   5.5374 0.9104919 8.729747 
1 1 1    9    2   15 o  390.665   4.5023  1534.77   33.121  1516.74   57.334  1543.80   40.576  388.761   7.3739  392.569   5.1681 -3.808075 9.004655 
1 1 1    9    2   16 o  114.516   2.3104  131.120   4.9962  131.657   8.6364  130.851   6.1251  114.675   3.7656  114.356   2.6781 0.3188782 4.620790 
1 1 1    9    2   17 o  128.026   2.6353  165.602   6.5772  157.261   10.407  171.149   8.4870  125.297   4.1530  130.756   3.2454 -5.458855 5.270668 
1 1 1    9    2   18 o   93.560   2.3051   85.899   4.2499   97.620   6.7455   78.184   5.4727   98.742   3.4157   88.377   3.0962 10.36491 4.610155 
1 1 1    9    2   19 o   74.742   2.3623   54.785   3.4654   61.730   5.5767   50.416   4.4230   78.516   3.5513   70.968   3.1162 7.547897 4.724698 
1 1 1    9    2   20 o  282.010   8.0529   0.0000   0.0000  ?   ?   801.215   45.420  ?   ?   282.010   8.0529      ?      ? 
1 1 1    9    2   21 o  202.053   4.5252   0.0000   0.0000  ?   ?   409.329   18.287  ?   ?   202.053   4.5252      ?      ? 
1 1 1    9    2   22 o  167.889   4.3146   0.0000   0.0000  ?   ?   282.587   14.488  ?   ?   167.889   4.3146      ?      ? 
1 1 1    9    2   23 o   93.363   2.9250   82.531   5.1699  102.398   9.2607   73.536   6.2313  101.049   4.5823   85.677   3.6365 15.37205 5.849950 
1 1 1    9    2   24 o  113.817   3.2753  128.075   7.0168  135.369   12.354  124.602   8.5253  116.121   5.3196  111.513   3.8226 4.608452 6.550599 
1 1 1    9    2   25 o  125.170   3.3248  153.914   7.8581  167.080   13.828  147.635   9.5500  128.977   5.3607  121.362   3.9345 7.615372 6.649628 
1 1 1    9    2   26 o  231.755   4.4574  539.668   19.440  543.320   33.838  537.869   23.750  232.088   7.2900  231.423   5.1313 0.6645813 8.914830 
1 1 1    9    2   27 o  162.157   3.0408  263.800   9.8604  269.896   13.993  257.786   13.897  164.022   4.2655  160.292   4.3350 3.730408 6.081652 
1 1 1    9    2   28 o  199.375   3.3028  399.138   13.169  399.924   18.698  398.364   18.552  199.567   4.6845  199.182   4.6571 0.3849487 6.605557 
1 1 1    9    2   29 o   68.574   3.3073   46.773   4.2556   48.718   7.5119   45.853   5.1643   69.553   5.4001   67.596   3.8200 1.957474 6.614653 
1 1 1    9    2   30 o  114.531   3.3674  132.674   7.3647  134.385   9.1778  129.579   12.342  115.680   3.9669  113.382   5.4426 2.298027 6.734818 
1 1 1    9    2   31 o   50.601   3.3739   25.599   3.3509   24.830   4.3120   26.771   5.3242   49.681   4.3397   51.521   5.1671 -1.839874 6.747744 
1 1 1    9    2   32 o   13.269   3.9001  -0.0844   1.6667   1.7080   2.8621  -1.0041   2.0502   16.108   6.2320   10.430   4.6908 5.678235 7.800107 
1 1 1    9    2   33 o   45.933   2.9646   21.436   2.7023   19.444   3.9490   23.189   3.7058   43.883   4.4995   47.984   3.8615 -4.100811 5.929300 
1 1 1    9    2   34 o  133.849   2.8785  180.792   7.7041  185.936   11.003  175.844   10.791  135.722   4.0535  131.977   4.0881 3.745132 5.757014 
1 1 1    9    2   35 o  125.352   2.8049  158.703   7.0292  165.165   10.049  152.514   9.8358  127.861   3.9298  122.843   4.0034 5.018074 5.609846 
1 1 1    9    2   36 o   48.853   2.7719   23.942   2.6945   26.011   4.0691   22.327   3.5959   50.705   4.0125   47.002   3.8253 3.703068 5.543761 
1 1 1    9    2   37 o   52.755   3.4866   27.602   3.2668   30.170   6.4017   26.698   3.7986   54.136   5.9126   51.375   3.6969 2.760952 6.973277 
1 1 1    9    2   38 o   76.268   3.3426   58.922   4.7505   60.502   8.4538   58.193   5.7431   76.740   5.5081   75.795   3.7885 0.9443970 6.685214 
1 1 1    9    2   39 o   52.953   3.4016   28.525   2.9756   29.049   6.3669   28.379   3.3657   52.911   6.0166   52.995   3.1755 -0.8386230E-01 6.803218 
1 1 1    9    2   40 o   24.951   3.9942   6.6124   1.9211   7.3043   3.0226   6.1435   2.4883   25.981   5.9432   23.921   5.3379 2.060133 7.988442 
1 1 1    9    2   41 o   38.275   3.1950   14.929   2.4003   15.815   3.8205   14.352   3.0852   39.113   4.8839   37.436   4.1206 1.676308 6.389994 
1 1 1    9    2   42 o   28.385   3.7231   8.7705   1.9958   7.6709   3.1809   9.4844   2.5631   26.412   6.1340   30.358   4.2215 -3.945658 7.446291 
1 1 1    9    2   43 o   94.789   2.8146   92.638   5.3177   88.894   7.7431   95.980   7.3158   92.844   4.1700   96.734   3.7814 -3.890335 5.629150 
1 1 1    9    2   44 o   28.844   3.8164   8.8076   2.1390   11.264   3.2521   6.9346   2.8398   32.697   4.9732   24.992   5.7902 7.704935 7.632742 
1 1 1    9    2   45 o   17.150   4.0053   2.9548   1.7917   0.2702   2.8340   4.7422   2.3125   13.608   5.8294   20.692   5.4945 -7.083418 8.010664 
1 1 1    9    2   46 o   15.277   3.7331   2.1671   1.4473   3.4613   2.1100   1.0172   1.9889   17.778   5.4327   12.776   5.1214 5.002314 7.466157 
1 1 1    9    2   47 f   51.999   2.3110   27.822   2.3995   29.032   3.5181   26.771   3.2811   53.029   3.3171   50.969   3.2187 2.060024 4.622028 
1 1 1    9    2   48 o   15.503   4.2308   2.1160   1.6608   2.2254   1.8815   1.7303   3.5344   14.777   5.1609   16.229   6.7055 -1.451595 8.461606 
1 1 1    9    2   49 o   32.399   4.6638   14.143   2.9590   19.095   3.7668   6.1622   4.7818   42.232   4.4596   22.566   8.1924 19.66552 9.327564 
1 1 1    9    2   50 o   27.193   3.9226   8.2317   2.0315   10.757   3.2672   6.6399   2.5940   30.529   5.5564   23.856   5.5384 6.672869 7.845184 
1 1 1    9    2   51 o   40.215   2.9197   18.383   2.1879   22.683   2.8939   12.647   3.3428   46.646   3.1020   33.785   4.9472 12.86181 5.839300 
1 1 1    9    2   52 o   15.214   4.2247   2.2548   1.8683   2.4441   2.7778   2.0985   2.5247   15.607   6.1186   14.822   5.8271 0.7845583 8.449355 
1 1 1    9    2   53 o   13.368   3.9460   1.1976   1.7543   1.1006   2.3909   1.3108   2.5819   13.077   5.4659   13.659   5.6927 -0.5815287 7.891957 
1 1 1    9    3    0 o  567.683   5.7648  3227.31   92.520  3227.31   92.520  3227.31   92.520  567.683   8.1527  567.683   8.1527 -0.000000 0.000000 
1 1 1    9    3    1 o  324.794   3.6268  1055.68   23.557  1073.05   33.319  1038.31   33.310  327.468   5.0873  322.121   5.1704 5.347412 7.253567 
1 1 1    9    3    2 o  397.854   4.5462  1594.83   33.988  1615.13   41.624  1554.22   58.875  401.750   5.1804  393.957   7.4723 7.792847 9.092405 
1 1 1    9    3    3 o  292.846   3.8276  866.063   21.849  895.583   28.194  821.677   34.572  299.177   4.7119  286.514   6.0332 12.66281 7.655164 
1 1 1    9    3    4 o  639.296   7.2243  4102.75   90.440  4120.14  116.735  4076.64  143.039  641.175   9.1032  637.416   11.220 3.758789 14.44860 
1 1 1    9    3    5 o  361.365   4.3751  1305.86   31.002  1314.17   48.993  1300.31   40.038  362.285   6.7616  360.445   5.5540 1.840881 8.750206 
1 1 1    9    3    6 o  235.841   3.5864  556.627   16.915  546.307   23.869  567.039   23.973  233.643   5.1080  238.038   5.0356 -4.394653 7.172827 
1 1 1    9    3    7 o  177.710   2.8087  314.951   9.7763  311.072   12.572  320.884   15.549  176.338   3.5648  179.081   4.3414 -2.742645 5.617424 
1 1 1    9    3    8 o  134.138   2.1373  180.696   5.6712  174.885   8.6092  185.150   7.5376  132.222   3.2556  136.053   2.7701 -3.831528 4.274622 
1 1 1    9    3    9 o  161.543   2.7290  262.121   8.6304  255.935   13.600  266.292   11.167  159.933   4.2517  163.154   3.4223 -3.220612 5.457921 
1 1 1    9    3   10 o  159.662   2.5459  252.755   7.7189  262.230   13.295  247.936   9.4805  161.889   4.1062  157.436   3.0109 4.453033 5.091773 
1 1 1    9    3   11 o  177.204   2.6635  315.535   8.8984  310.131   15.348  318.272   10.921  176.039   4.3593  178.369   3.0614 -2.329407 5.326915 
1 1 1    9    3   12 o  257.950   3.2046  661.400   15.654  680.475   27.063  651.810   19.189  260.684   5.1908  255.216   3.7595 5.468109 6.409178 
1 1 1    9    3   13 o  351.812   4.1288  1235.73   27.447  1253.98   47.502  1226.58   33.630  353.639   6.7161  349.984   4.8045 3.654846 8.257694 
1 1 1    9    3   14 o  399.042   4.4766  1600.13   33.655  1584.77   58.234  1607.84   41.239  397.433   7.3262  400.651   5.1465 -3.217926 8.953201 
1 1 1    9    3   15 o  206.045   2.9673  432.274   11.444  404.125   19.751  446.501   14.041  200.864   4.9165  211.226   3.3237 -10.36270 5.934617 
1 1 1    9    3   16 o  144.753   2.4343  207.609   6.6884  216.474   11.543  203.129   8.2064  147.033   3.9254  142.473   2.8800 4.560593 4.868561 
1 1 1    9    3   17 o  255.963   3.5113  659.460   17.580  643.769   27.764  669.963   22.714  253.342   5.4796  258.585   4.3920 -5.242432 7.022540 
1 1 1    9    3   18 f  137.903   2.4935  188.995   6.7629  198.057   10.684  182.938   8.7357  140.626   3.7988  135.180   3.2311 5.445740 4.987086 
1 1 1    9    3   19 o  216.932   4.1299  471.306   16.892  475.365   29.312  469.287   20.670  217.499   6.7385  216.365   4.7766 1.133636 8.259744 
1 1 1    9    3   20 o  140.358   3.8573   0.0000   0.0000  ?   ?   197.345   10.828  ?   ?   140.358   3.8573      ?      ? 
1 1 1    9    3   21 o  206.423   4.7167   0.0000   0.0000  ?   ?   427.345   19.473  ?   ?   206.423   4.7167      ?      ? 
1 1 1    9    3   22 o  231.886   4.1745  528.938   18.368  575.834   32.012  505.918   22.428  239.230   6.6906  224.542   4.9942 14.68874 8.348994 
1 1 1    9    3   23 o  357.349   4.6370  1284.40   33.139  1297.33   46.944  1271.55   46.789  359.149   6.5354  355.549   6.5798 3.599823 9.273931 
1 1 1    9    3   24 o  305.099   4.1322  935.350   25.207  964.763   35.749  906.266   35.548  309.888   5.7680  300.309   5.9186 9.578430 8.264392 
1 1 1    9    3   25 o  141.979   2.7929  201.924   7.9266  211.342   11.362  192.994   11.064  145.205   3.9124  138.752   3.9869 6.452606 5.585899 
1 1 1    9    3   26 o  103.756   2.6470  107.960   5.4870  106.500   7.9132  109.311   7.6151  103.074   3.8386  104.438   3.6457 -1.364052 5.293987 
1 1 1    9    3   27 o  116.247   2.7392  135.431   6.3668  138.213   9.1336  132.801   8.8797  117.406   3.8898  115.087   3.8578 2.319206 5.478392 
1 1 1    9    3   28 o   65.391   3.5476   43.823   4.2025   40.916   7.6836   45.064   5.0199   63.742   6.0270   67.039   3.7440 -3.296783 7.095264 
1 1 1    9    3   29 o  151.257   2.9649  229.796   8.9668  229.094   12.822  230.469   12.545  151.022   4.2451  151.491   4.1403 -0.4691925 5.929843 
1 1 1    9    3   30 o  150.383   2.9757  227.178   8.9487  231.598   12.778  222.924   12.536  151.818   4.2084  148.948   4.2082 2.869934 5.951410 
1 1 1    9    3   31 o  113.288   2.6976  128.778   6.1040  132.236   8.9087  125.718   8.3802  114.710   3.8831  111.866   3.7456 2.843964 5.395219 
1 1 1    9    3   32 o   51.481   2.7183   27.613   2.5927   23.993   4.4614   29.460   3.1858   48.779   4.5731   54.183   2.9399 -5.404583 5.436570 
1 1 1    9    3   33 o   52.235   2.6319   27.633   2.6113   26.941   4.4236   28.003   3.2350   51.673   4.2804   52.796   3.0637 -1.123596 5.263852 
1 1 1    9    3   34 o   41.497   3.0323   17.493   2.4976   16.540   3.7062   18.286   3.3806   40.425   4.5840   42.568   3.9708 -2.143425 6.064657 
1 1 1    9    3   35 o   73.802   3.2442   56.079   4.6152   58.691   5.8800   51.888   7.4483   76.226   3.8570   71.377   5.2175 4.849068 6.488355 
1 1 1    9    3   36 o   59.751   2.6680   35.807   3.1638   38.143   4.8382   34.062   4.1818   61.413   3.9391   58.089   3.5995 3.324631 5.335974 
1 1 1    9    3   37 o   59.563   4.1476   36.438   4.9119   42.034   7.1242   31.367   6.7814   63.998   5.5659   55.129   6.1505 8.869087 8.295105 
1 1 1    9    3   38 o   53.992   3.6190   30.391   3.0449   28.943   6.9183   30.739   3.3909   52.777   6.5542   55.206   3.0712 -2.429344 7.238082 
1 1 1    9    3   39 o   65.138   3.1936   42.258   3.4810   45.380   7.4169   41.376   3.9422   66.273   5.5957   64.003   3.0797 2.270096 6.387176 
1 1 1    9    3   40 o   38.829   3.2243   15.443   2.5013   15.968   3.6415   14.974   3.4416   39.441   4.6164   38.217   4.5027 1.223793 6.448647 
1 1 1    9    3   41 o   64.377   2.4861   40.759   3.1006   47.816   5.2116   36.893   3.8575   68.450   3.8069   60.304   3.1984 8.145790 4.972123 
1 1 1    9    3   42 o   80.248   2.5388   65.783   3.9204   65.738   6.4874   65.808   4.9204   79.995   4.0549   80.501   3.0561 -0.5055923 5.077582 
1 1 1    9    3   43 o   43.154   2.8260   19.218   2.3184   18.989   3.9250   19.341   2.8731   42.761   4.5895   43.547   3.2988 -0.7867661 5.652050 
1 1 1    9    3   44 o   22.964   3.7893   5.7303   1.6168   5.9362   2.8939   5.6369   1.9494   23.011   6.1630   22.916   4.4106 0.9431076E-01 7.578626 
1 1 1    9    3   45 o   66.924   2.5911   45.166   3.3228   49.766   5.6731   42.764   4.0996   69.205   4.0987   64.642   3.1710 4.563103 5.182172 
1 1 1    9    3   46 o   51.972   2.7699   27.806   2.7549   29.194   4.6645   27.063   3.4140   52.673   4.4278   51.270   3.3294 1.402561 5.539856 
1 1 1    9    3   47 o   36.261   3.2176   14.584   2.1322   12.151   3.6704   15.824   2.6195   33.390   5.4962   39.132   3.3470 -5.742149 6.435165 
1 1 1    9    3   48 o   19.742   3.8398   4.4292   1.5613   4.3555   2.1540   4.5108   2.2664   19.592   5.3486   19.892   5.5109 -0.2996159 7.679670 
1 1 1    9    3   49 o   48.219   2.3757   24.069   2.2740   28.391   3.3338   20.308   3.1098   52.343   3.1846   44.096   3.5262 8.247215 4.751379 
1 1 1    9    3   50 o   18.149   4.2961   3.5654   1.5770   4.0040   3.6342   3.4637   1.7504   18.856   7.0947   17.443   4.8467 1.413397 8.592137 
1 1 1    9    3   51 o   14.796   3.3880   2.3596   1.2043   1.3076   1.7542   3.2975   1.6564   12.550   4.8741   17.042   4.7071 -4.491812 6.775975 
1 1 1    9    3   52 o   19.615   4.2000   4.5798   1.5781   4.6276   3.5940   4.5684   1.7565   19.247   7.0911   19.982   4.5029 -0.7352047 8.400027 
1 1 1    9    3   53 o   13.595   3.9054   1.4283   1.3489   1.9500   3.2384   1.3188   1.4838   15.266   6.3698   11.923   4.5203 3.342423 7.810744 
1 1 1    9    4    0 o   36.590   2.8136   13.861   2.8515   13.861   2.8515   13.861   2.8515   36.590   3.9790   36.590   3.9790 -0.000000 0.000000 
1 1 1    9    4    1 o  945.940   11.445  9012.95  216.382  9398.89  306.016  8627.04  306.006  966.339   15.834  925.541   16.531 40.79803 22.89079 
1 1 1    9    4    2 o  299.650   3.4231  898.475   20.514  905.263   28.990  891.667   29.032  300.784   4.8191  298.515   4.8628 2.269073 6.846231 
1 1 1    9    4    3 o  387.221   4.1480  1500.81   32.123  1484.69   45.402  1516.97   45.455  385.138   5.8943  389.305   5.8380 -4.167389 8.296036 
1 1 1    9    4    4 o   99.255   2.3765   98.588   4.6051   98.738   5.9057   98.354   7.3559   99.355   2.9720   99.154   3.7093 0.2005768 4.753072 
1 1 1    9    4    5 o  332.320   4.1187  1102.66   26.858  1119.73   42.449  1091.26   34.682  334.430   6.3465  330.210   5.2515 4.220032 8.237459 
1 1 1    9    4    6 o  178.421   2.8864  322.229   10.012  335.690   12.891  301.761   15.895  183.184   3.5185  173.658   4.5766 9.526352 5.772736 
1 1 1    9    4    7 o  139.918   2.2869  195.817   6.3976  189.225   8.9973  202.558   9.0988  137.536   3.2709  142.300   3.1970 -4.764160 4.573806 
1 1 1    9    4    8 o  299.649   3.4615  898.724   20.741  918.321   29.306  879.058   29.357  302.925   4.8372  296.373   4.9528 6.551941 6.923008 
1 1 1    9    4    9 o  162.129   2.4492  262.999   7.9406  266.979   11.199  258.976   11.261  163.363   3.4276  160.895   3.4994 2.468414 4.898389 
1 1 1    9    4   10 o  407.475   4.8731  1674.74   38.776  1607.71   61.249  1719.58   50.093  400.543   7.6458  414.407   6.0439 -13.86386 9.746141 
1 1 1    9    4   11 o  413.357   4.3541  1711.46   35.995  1722.16   50.882  1700.74   50.928  414.653   6.1355  412.062   6.1797 2.591431 8.708208 
1 1 1    9    4   12 o  187.656   2.5771  352.482   9.6668  337.727   13.636  367.391   13.706  183.705   3.7113  191.608   3.5767 -7.903168 5.154289 
1 1 1    9    4   13 o   81.235   2.0689   66.149   3.3550   69.711   4.6977   62.441   4.7930   83.473   2.8139   78.997   3.0336 4.475609 4.137772 
1 1 1    9    4   14 o  304.039   3.4763  925.833   21.138  935.938   29.877  915.706   29.910  305.703   4.8866  302.375   4.9458 3.327759 6.952694 
1 1 1    9    4   15 o  353.478   3.8821  1252.22   27.443  1236.02   38.792  1268.46   38.829  351.184   5.5230  355.773   5.4570 -4.588654 7.764149 
1 1 1    9    4   16 o  216.124   2.8105  467.765   12.148  467.301   17.164  468.231   17.196  216.016   3.9729  216.231   3.9763 -0.2147064 5.620971 
1 1 1    9    4   17 o  145.282   2.5645  210.600   7.3167  207.464   9.4544  215.282   11.553  143.956   3.2838  146.608   3.9401 -2.651535 5.129076 
1 1 1    9    4   18 o  122.617   2.4226  149.963   5.8356  147.566   7.5446  153.534   9.2070  121.415   3.1069  123.818   3.7180 -2.403687 4.845232 
1 1 1    9    4   19 o  175.052   3.7734  303.866   12.612  295.915   15.562  319.077   21.525  171.830   4.5284  178.275   6.0371 -6.444244 7.546749 
1 1 1    9    4   20 o  249.611   4.6897  635.189   21.864  601.050   37.995  652.090   26.734  244.281   7.7770  254.942   5.2431 -10.66069 9.379327 
1 1 1    9    4   21 o  124.151   3.3202  158.226   7.0269  147.600   14.123  161.722   8.1007  121.217   5.8257  127.084   3.1871 -5.866547 6.640496 
1 1 1    9    4   22 o   18.273   4.1883   2.8446   1.3768   3.7836   3.5318   2.6763   1.4951   20.442   7.0774   16.104   4.4807 4.338476 8.376522 
1 1 1    9    4   23 o  177.817   3.1964  317.101   11.366  313.814   16.146  320.330   16.003  176.899   4.5636  178.736   4.4768 -1.836578 6.392807 
1 1 1    9    4   24 o  220.089   3.4344  486.002   15.117  487.135   21.498  484.895   21.261  220.340   4.8783  219.839   4.8356 0.5008240 6.868830 
1 1 1    9    4   25 o  151.261   2.7948  229.199   8.4499  240.695   12.111  218.294   11.795  154.959   3.9077  147.564   3.9967 7.395157 5.589625 
1 1 1    9    4   26 o  108.980   2.3495  116.219   4.9921  131.085   8.2021  107.473   6.2917  114.370   3.5858  103.590   3.0368 10.78017 4.698960 
1 1 1    9    4   27 f  336.115   4.1215  1131.84   27.147  1160.19   43.159  1113.28   34.921  339.390   6.3583  332.840   5.2459 6.550018 8.243005 
1 1 1    9    4   28 o  151.004   3.3465  224.038   8.6323  238.729   17.882  219.574   9.8570  153.991   5.8061  148.016   3.3297 5.974487 6.693092 
1 1 1    9    4   29 o  107.851   2.3285  114.368   4.8835  126.106   8.0531  107.541   6.1417  112.114   3.5915  103.587   2.9645 8.527168 4.656923 
1 1 1    9    4   30 o  241.833   3.1930  582.009   15.140  618.367   24.215  558.675   19.399  247.854   4.8850  235.812   4.1132 12.04135 6.386033 
1 1 1    9    4   31 o   90.164   2.5416   81.015   4.5621   88.367   6.8673   75.208   6.1036   93.789   3.6610   86.539   3.5265 7.250137 5.083217 
1 1 1    9    4   32 o  125.440   2.7185  157.746   6.8071  167.410   10.014  149.444   9.2812  128.992   3.8815  121.888   3.8072 7.103981 5.437041 
1 1 1    9    4   33 o   81.950   2.3793   66.587   3.7807   71.370   6.2490   63.825   4.7483   84.188   3.7113   79.712   2.9784 4.476357 4.758642 
1 1 1    9    4   34 o  105.105   2.4369  110.342   4.9551  114.748   8.1827  107.791   6.2267  106.662   3.8358  103.549   3.0066 3.113625 4.873719 
1 1 1    9    4   35 o   36.256   3.0069   13.385   2.0682   13.068   3.5116   13.553   2.5591   35.852   4.8973   36.660   3.4903 -0.8078804 6.013852 
1 1 1    9    4   36 o   55.298   3.1608   30.947   3.4612   30.452   4.5684   31.615   5.3030   54.833   4.1658   55.763   4.7550 -0.9303894 6.321665 
1 1 1    9    4   37 o   22.033   5.5206   4.5791   3.1262   2.0797   5.1357   6.0504   3.9403   20.078   8.1551   23.988   7.4433 -3.910007 11.04121 
1 1 1    9    4   38 o   46.977   3.5219   21.845   2.5245   23.727   6.0927   21.455   2.7737   47.825   6.3698   46.128   3.0066 1.696735 7.043702 
1 1 1    9    4   39 o   77.783   2.4126   59.873   3.6242   66.580   6.0914   56.197   4.5092   80.973   3.7614   74.593   3.0225 6.379890 4.825297 
1 1 1    9    4   40 o   51.066   3.3070   27.714   2.7340   25.166   5.8276   28.434   3.0958   49.091   5.9354   53.040   2.9184 -3.948853 6.614089 
1 1 1    9    4   41 o   85.716   2.4010   73.500   3.9795   79.218   6.6273   70.275   4.9765   88.126   3.7601   83.305   2.9869 4.820831 4.802085 
1 1 1    9    4   42 o   24.405   3.6039   6.6316   1.5410   5.6304   2.9792   6.9973   1.8006   22.617   6.3356   26.194   3.4370 -3.576557 7.207853 
1 1 1    9    4   43 o   46.223   2.7436   21.823   2.3816   22.401   4.1724   21.544   2.9005   46.459   4.4904   45.988   3.1535 0.4707870 5.487103 
1 1 1    9    4   44 o   24.486   3.7013   5.9558   1.6272   8.3056   3.0924   5.0561   1.9135   27.356   5.8257   21.616   4.5674 5.740442 7.402672 
1 1 1    9    4   45 o   78.074   2.5340   62.048   3.8110   65.653   6.3740   60.043   4.7545   79.529   4.0073   76.619   3.1027 2.909966 5.068067 
1 1 1    9    4   46 o   25.514   3.7476   6.7123   1.6622   8.0295   3.3573   6.2846   1.9132   26.449   6.4055   24.578   3.8920 1.870785 7.495185 
1 1 1    9    4   47 o   34.544   3.1212   12.164   2.1150   15.406   3.4129   10.142   2.6948   38.114   4.4773   30.974   4.3500 7.139221 6.242482 
1 1 1    9    4   48 o   19.851   3.9207   4.9315   1.7434   1.7884   3.1679   6.2970   2.0881   15.759   6.4036   23.943   4.5255 -8.184585 7.841313 
1 1 1    9    4   49 o   26.173   3.9241   8.5928   1.7642   5.9475   3.5438   9.4644   2.0342   22.195   7.0861   30.151   3.3734 -7.955698 7.848128 
1 1 1    9    4   50 o   55.432   2.7760   26.510   2.6285   46.789   5.9120   21.514   2.9345   65.519   4.5117   45.346   3.2357 20.17287 5.552054 
1 1 1    9    4   51 o   40.338   2.3956   16.005   1.8687   22.563   3.1452   12.427   2.3232   46.303   3.3963   34.372   3.3795 11.93149 4.791176 
1 1 1    9    4   52 o   42.402   2.7339   16.487   2.0137   26.041   4.3491   13.880   2.2719   48.486   4.4849   36.317   3.1279 12.16882 5.467850 
1 1 1    9    4   53 o   17.438   4.1283   2.8863   1.2203   5.2345   3.6109   2.5836   1.2966   19.833   7.1270   15.044   4.1685 4.789085 8.256567 
1 1 1    9    5    0 o  112.212   2.6897  126.374   8.5153  126.374   8.5153  126.374   8.5153  112.212   3.8038  112.212   3.8038 -0.000000 0.000000 
1 1 1    9    5    1 o  200.562   3.2630  402.759   13.073  378.872   18.455  426.814   18.520  194.587   4.7422  206.538   4.4834 -11.95155 6.526036 
1 1 1    9    5    2 o  318.128   3.5662  1013.02   22.682  1043.82   32.068  982.179   32.087  322.972   4.9645  313.284   5.1211 9.688019 7.132471 
1 1 1    9    5    3 o  352.946   3.8638  1246.84   27.272  1263.87   38.544  1229.77   38.592  355.362   5.4232  350.531   5.5049 4.831604 7.727538 
1 1 1    9    5    4 o  217.521   3.1013  470.360   13.267  489.816   20.937  457.306   17.149  221.246   4.7315  213.797   4.0107 7.448730 6.202672 
1 1 1    9    5    5 o  360.926   4.3792  1300.19   31.026  1324.79   49.017  1283.74   40.076  363.727   6.7382  358.125   5.5953 5.602234 8.758457 
1 1 1    9    5    6 o  457.278   4.7755  2094.06   43.672  2062.76   61.709  2125.47   61.813  453.851   6.7984  460.706   6.7085 -6.855103 9.551065 
1 1 1    9    5    7 o  350.030   4.3439  1232.12   29.712  1253.03   38.323  1200.62   47.043  353.816   5.4156  346.245   6.7933 7.571075 8.687821 
1 1 1    9    5    8 o  427.065   5.0776  1831.69   42.420  1850.35   54.729  1803.61   67.137  429.874   6.3657  424.257   7.9123 5.616974 10.15512 
1 1 1    9    5    9 o  511.793   5.8751  2621.83   58.943  2606.99   76.053  2644.15   93.276  510.100   7.4547  513.487   9.0827 -3.386414 11.75021 
1 1 1    9    5   10 o  289.053   4.1575  836.642   24.035  835.652   33.900  837.643   34.081  288.882   5.8674  289.224   5.8918 -0.3422546 8.315071 
1 1 1    9    5   11 o  207.581   3.3511  431.659   13.902  448.089   19.583  414.966   19.740  211.572   4.6280  203.592   4.8478 7.980042 6.702233 
1 1 1    9    5   12 o  136.033   2.6073  185.643   6.9188  187.246   8.8759  183.162   11.045  136.796   3.2442  135.271   4.0826 1.524384 5.214690 
1 1 1    9    5   13 o  166.961   2.7347  277.963   8.9416  273.940   11.489  284.142   14.240  165.450   3.4721  168.473   4.2261 -3.022476 5.469487 
1 1 1    9    5   14 o  160.417   2.6816  255.941   8.4289  249.709   10.818  265.567   13.446  157.962   3.4244  162.872   4.1278 -4.910767 5.363292 
1 1 1    9    5   15 o  201.261   3.3240  405.776   13.379  407.063   18.848  404.469   18.994  201.585   4.6751  200.938   4.7264 0.6470184 6.647974 
1 1 1    9    5   16 o  138.509   3.4563  198.026   8.0239  203.102   9.1906  181.758   16.455  142.442   3.2261  134.575   6.1136 7.867065 6.912595 
1 1 1    9    5   17 o  157.162   3.6167  253.514   9.6055  258.851   11.027  236.725   19.557  160.790   3.4291  153.534   6.3690 7.255783 7.233443 
1 1 1    9    5   18 o  162.210   4.2616  263.626   13.825  263.626   13.825  ?   ?   162.210   4.2616  ?   ?       ?      ? 
1 1 1    9    5   19 o   54.627   2.7485   29.682   2.9891   26.067   4.0563   33.977   4.4217   51.011   3.9759   58.243   3.7959 -7.232094 5.496933 
1 1 1    9    5   20 o  275.499   5.0043  777.070   25.809  724.595   44.469  803.723   31.692  268.046   8.2950  282.952   5.6003 -14.90656 10.00851 
1 1 1    9    5   21 o  306.945   4.9328  940.103   26.335  965.209   52.619  931.713   30.419  309.164   8.5100  304.726   4.9911 4.438293 9.865632 
1 1 1    9    5   22 o  171.632   3.5924  294.783   10.749  297.317   21.320  293.919   12.446  171.978   6.1984  171.286   3.6332 0.6916656 7.184761 
1 1 1    9    5   23 o   68.982   2.8828   47.637   3.9749   46.064   5.5064   49.348   5.7437   67.795   4.0611   70.169   4.0928 -2.374077 5.765697 
1 1 1    9    5   24 o  197.316   4.1150  393.621   15.219  398.180   18.591  384.362   26.495  199.230   4.6658  195.401   6.7796 3.829025 8.230024 
1 1 1    9    5   25 f  314.624   5.3320  987.798   31.742  965.512   38.821  1032.75   55.135  309.764   6.2662  319.484   8.6287 -9.719818 10.66395 
1 1 1    9    5   26 o  225.899   4.3990  515.542   18.676  519.257   22.849  508.065   32.415  227.386   5.0243  224.413   7.2222 2.973343 8.797959 
1 1 1    9    5   27 o   86.614   4.0287   76.032   6.8782   91.600   9.7916   60.866   9.6643   95.481   5.1275   77.746   6.2153 17.73577 8.057370 
1 1 1    9    5   28 o   74.070   3.4345   53.925   4.8300   51.459   5.8987   58.945   8.4141   71.607   4.1188   76.533   5.4971 -4.925804 6.868932 
1 1 1    9    5   29 o  160.004   3.7399  256.621   11.295  254.137   13.820  261.618   19.602  159.030   4.3450  160.978   6.0884 -1.948135 7.479819 
1 1 1    9    5   30 o   36.767   4.4778   13.721   3.0601   13.318   3.7715   14.497   5.2350   36.356   5.1870   37.179   7.3004 -0.8235626 8.955526 
1 1 1    9    5   31 o  204.666   4.1230  419.651   15.976  410.792   19.561  437.401   27.689  201.835   4.8457  207.497   6.6720 -5.662506 8.246037 
1 1 1    9    5   32 o   70.311   3.9224   49.755   5.5158   49.755   5.5158  ?   ?    70.311   3.9224  ?   ?       ?      ? 
1 1 1    9    5   33 o  123.878   3.5792  157.196   8.3119  160.533   10.188  150.553   14.375  126.164   4.0375  121.592   5.9111 4.572083 7.158369 
1 1 1    9    5   34 o   83.349   3.9423   70.115   6.5718   70.115   6.5718  ?   ?    83.349   3.9423  ?   ?       ?      ? 
1 1 1    9    5   35 o   70.162   3.9439   49.773   5.5342   49.773   5.5342  ?   ?    70.162   3.9439  ?   ?       ?      ? 
1 1 1    9    5   36 o   25.215   4.9455   6.4866   2.4637   5.8193   3.0011   7.8657   4.3144   23.372   6.2834   27.059   7.6387 -3.686224 9.890923 
1 1 1    9    5   37 o   55.646   6.4601   32.077   7.1896   32.077   7.1896  ?   ?    55.646   6.4601  ?   ?       ?      ? 
1 1 1    9    5   38 o   53.082   4.3637   28.817   4.6030   32.715   7.0004   25.849   6.1094   56.187   6.2296   49.976   6.1123 6.210281 8.727412 
1 1 1    9    5   39 o   72.659   3.4293   53.628   4.7362   52.376   5.8246   56.072   8.1368   71.703   4.0616   73.616   5.5265 -1.912598 6.858500 
1 1 1    9    5   40 o   19.338   3.8569   2.6427   1.0462   6.3251   3.3736   2.2509   1.1004   24.080   6.7408   14.596   3.7500 9.484585 7.713720 
1 1 1    9    5   41 o   14.401   3.5795   1.3998   0.8808   3.0496   2.6817   1.2003   0.9325   17.728   6.1643   11.074   3.6406 6.654564 7.159076 
1 1 1    9    5   42 f   44.912   2.3848   18.835   1.9884   25.364   3.7477   16.277   2.3458   49.769   3.7650   40.056   2.9282 9.713657 4.769686 
1 1 1    9    5   43 o   23.267   3.2347   3.5919   1.1867   10.297   3.1275   2.4640   1.2827   31.343   4.9892   15.192   4.1185 16.15017 6.469462 
1 1 1    9    5   44 o   37.127   3.0198   11.904   1.9931   20.440   4.1663   9.3706   2.2697   44.119   4.7217   30.135   3.7658 13.98352 6.039530 
1 1 1    9    5   45 o   26.150   3.4314   4.9943   1.5028   13.179   3.5131   3.1610   1.6626   35.254   4.9826   17.046   4.7192 18.20765 6.862724 
1 1 1    9    5   46 o   39.639   4.3782   17.321   3.4663   18.412   4.9366   16.260   4.8684   40.968   6.0249   38.310   6.3541 2.658684 8.756352 
1 1 1    9    5   47 o   17.054   6.7695   2.4097   3.4378   2.4097   3.4378  ?   ?    17.054   6.7695  ?   ?       ?      ? 
1 1 1    9    5   48 o   19.097   4.4717   4.1363   1.9761   4.1675   2.5984   4.0935   3.0431   19.106   6.0645   19.089   6.5733 0.1655769E-01 8.943476 
1 1 1    9    5   49 o   23.494   4.4417   6.4885   2.1006   6.2335   2.7233   6.8630   3.3005   23.115   5.8762   23.873   6.6623 -0.7574043 8.883465 
1 1 1    9    5   50 o   22.817   5.7721   6.6333   3.1401   7.6260   5.8769   6.2367   3.7148   23.499   8.9705   22.136   7.2662 1.362240 11.54415 
1 1 1    9    5   51 o   48.628   5.7938   0.0000   0.0000  ?   ?    27.380   5.6348  ?   ?    48.628   5.7938      ?      ? 
1 1 1    9    5   52 o   19.283   4.2096   3.9392   1.7708   2.4240   2.1693   6.9652   3.0656   15.052   5.5126   23.515   6.3636 -8.462750 8.419270 
1 1 1    9    6    0 o  412.530   5.3844  1704.97   62.778  1704.97   62.778  1704.97   62.778  412.530   7.6147  412.530   7.6147 -0.000000 0.000000 
1 1 1    9    6    1 o  590.369   7.3229  3496.27   86.460  3459.68  122.263  3532.86  122.284  587.270   10.409  593.468   10.302 -6.197937 14.64573 
1 1 1    9    6    2 o  225.867   2.8482  510.675   12.854  483.817   18.150  537.700   18.206  219.904   4.1268  231.831   3.9265 -11.92766 5.696310 
1 1 1    9    6    3 o  297.085   3.3992  883.266   20.195  895.622   28.537  870.869   28.584  299.168   4.7694  295.001   4.8448 4.166351 6.798447 
1 1 1    9    6    4 o  282.085   3.6936  803.200   20.332  763.886   32.095  829.550   26.277  276.242   5.8093  287.927   4.5630 -11.68518 7.387107 
1 1 1    9    6    5 o  607.124   6.1305  3696.04   74.394  3545.96  105.158  3846.41  105.261  594.753   8.8405  619.496   8.4957 -24.74310 12.26096 
1 1 1    9    6    6 o  212.355   2.7671  451.143   11.751  442.412   16.556  460.007   16.681  210.284   3.9365  214.426   3.8898 -4.142075 5.534109 
1 1 1    9    6    7 f  194.047   2.6492  376.720   10.281  377.248   14.462  376.181   14.618  194.185   3.7239  193.909   3.7692 0.2758026 5.298495 
1 1 1    9    6    8 o  314.488   3.5442  989.966   22.286  959.257   31.443  1020.96   31.591  309.584   5.0783  319.393   4.9455 -9.809418 7.088489 
1 1 1    9    6    9 o  210.766   2.7846  444.573   11.736  451.919   16.527  437.102   16.667  212.524   3.8884  209.008   3.9872 3.515945 5.569285 
1 1 1    9    6   10 o  206.461   3.0997  426.715   12.520  427.053   16.113  426.201   19.887  206.582   3.9000  206.339   4.8190 0.2433777 6.199453 
1 1 1    9    6   11 o  248.718   3.7294  619.697   18.547  631.452   26.136  607.772   26.324  251.099   5.2044  246.336   5.3432 4.763031 7.458899 
1 1 1    9    6   12 o  219.145   2.8292  480.684   12.400  477.115   17.446  484.327   17.627  218.323   3.9955  219.967   4.0068 -1.643250 5.658481 
1 1 1    9    6   13 o   98.072   2.1684   96.097   4.2497   92.860   5.8647   99.675   6.1666   96.336   3.0439   99.808   3.0892 -3.471924 4.336884 
1 1 1    9    6   14 o  248.833   3.0672  620.045   15.263  624.778   21.494  615.233   21.677  249.794   4.3024  247.873   4.3726 1.920654 6.134336 
1 1 1    9    6   15 o  317.172   3.5637  1008.22   22.601  980.566   31.859  1036.24   32.067  312.786   5.0927  321.557   4.9862 -8.771881 7.127308 
1 1 1    9    6   16 o  245.307   3.3103  600.630   15.900  591.299   20.419  615.002   25.341  242.949   4.2023  247.665   5.1159 -4.715195 6.620549 
1 1 1    9    6   17 o  408.095   5.3530  1675.45   43.689  1655.91   61.687  1695.11   61.883  405.697   7.6026  410.492   7.5377 -4.794342 10.70591 
1 1 1    9    6   18 o  119.751   3.3351  139.566   7.4992  132.218   9.0420  155.758   13.423  114.891   3.9350  124.610   5.3858 -9.718994 6.670201 
1 1 1    9    6   19 o  327.471   4.5479  1077.72   29.778  1104.34   42.049  1050.93   42.177  331.551   6.3412  323.390   6.5210 8.160980 9.095847 
1 1 1    9    6   20 o   71.333   3.0988   50.495   3.9684   52.177   7.5623   49.856   4.6619   72.106   5.2439   70.559   3.3035 1.547020 6.197689 
1 1 1    9    6   21 o   79.415   3.3100   62.072   4.9784   66.906   8.6941   59.714   6.0725   81.637   5.3249   77.193   3.9334 4.444321 6.620079 
1 1 1    9    6   22 o  167.138   2.8404  281.390   9.3014  272.641   14.590  287.380   12.073  164.900   4.4239  169.377   3.5639 -4.477402 5.680886 
1 1 1    9    6   23 o  222.391   3.5150  496.312   15.632  506.614   22.102  486.000   22.112  224.709   4.9178  220.074   5.0237 4.635086 7.030096 
1 1 1    9    6   24 o   96.343   2.7810   92.995   5.3574   91.247   7.4754   94.841   7.6817   95.414   3.9173   97.273   3.9485 -1.858955 5.562057 
1 1 1    9    6   25 o  120.126   3.5363  146.505   7.9352  149.558   9.6873  140.279   13.834  122.139   3.9657  118.113   5.8561 4.025864 7.072554 
1 1 1    9    6   26 o   96.907   4.0130   94.476   7.7706   99.436   11.014   89.560   10.965   99.454   5.5374   94.361   5.8099 5.092751 8.026077 
1 1 1    9    6   27 o  174.302   4.5220  306.047   15.763  311.071   22.436  301.150   22.150  175.716   6.3843  172.887   6.4058 2.828949 9.043938 
1 1 1    9    6   28 o   78.668   3.5801   60.630   5.2633   57.903   6.3286   66.748   9.4787   75.946   4.1665   81.389   5.8231 -5.443748 7.160168 
1 1 1    9    6   29 o  106.858   3.4388  114.897   6.9620  114.899   8.5715  114.893   11.935  106.966   4.0066  106.751   5.5900 0.2147598 6.877552 
1 1 1    9    6   30 o  150.960   3.6223  225.704   10.367  217.676   12.669  241.977   18.037  147.137   4.3051  154.783   5.8266 -7.645966 7.244534 
1 1 1    9    6   31 o  152.394   3.6282  229.123   10.485  218.270   12.785  251.414   18.322  147.221   4.3421  157.567   5.8140 -10.34605 7.256480 
1 1 1    9    6   32 o   81.278   3.9096   66.502   6.3552   66.502   6.3552  ?   ?    81.278   3.9096  ?   ?       ?      ? 
1 1 1    9    6   33 o  107.085   3.5191  117.706   7.0649  120.702   8.6698  111.783   12.189  109.399   3.9625  104.770   5.8168 4.629471 7.038218 
1 1 1    9    6   34 o   26.821   6.0782   7.6386   3.1857   7.6386   3.1857  ?   ?    26.821   6.0782  ?   ?       ?      ? 
1 1 1    9    6   35 f   75.698   4.0234   57.973   6.0912   57.973   6.0912  ?   ?    75.698   4.0234  ?   ?       ?      ? 
1 1 1    9    6   36 o   75.424   3.4709   58.641   4.9235   60.063   6.0603   55.881   8.4438   77.034   3.9335   73.813   5.7197 3.221497 6.941769 
1 1 1    9    6   37 o   48.646   4.5869   24.084   4.4214   28.790   6.7830   20.606   5.8303   52.718   6.4333   44.574   6.5400 8.143806 9.173834 
1 1 1    9    6   38 o   53.345   4.9028   29.994   4.9380   40.355   7.2850   21.188   6.7165   62.521   5.8260   44.169   7.8873 18.35220 9.805645 
1 1 1    9    6   39 o   88.097   3.4309   77.996   5.7087   74.546   6.9416   85.203   10.034   85.512   4.0588   90.681   5.5325 -5.169266 6.861701 
1 1 1    9    6   40 o   19.598   5.0191   3.4500   2.5376   2.6044   3.4003   4.5130   3.8123   17.968   6.8338   21.229   7.3527 -3.261051 10.03811 
1 1 1    9    6   41 o   16.405   4.5835   1.0548   2.3005  -0.7621   2.9852   3.7116   3.6100   13.022   5.7683   19.788   7.1246 -6.765538 9.166984 
1 1 1    9    6   42 o   61.892   4.1366   40.423   5.1001   39.406   6.8795   41.665   7.5993   61.158   5.6244   62.626   6.0672 -1.468536 8.273147 
1 1 1    9    6   43 o   19.363   4.9003   3.5578   2.5329   5.3917   3.4269   1.3496   3.7605   22.076   6.9599   16.649   6.9002 5.427769 9.800619 
1 1 1    9    6   44 o   41.092   5.0221   19.603   3.8605   11.650   5.4157   27.818   5.5044   31.099   8.4770   51.085   5.3875 -19.98588 10.04413 
1 1 1    9    6   45 o   32.066   4.5928   11.417   2.7824   10.471   3.5316   12.964   4.5181   30.594   5.9852   33.538   6.9679 -2.943817 9.185566 
1 1 1    9    6   46 o   44.720   5.4087   21.581   4.8375   21.581   4.8375  ?   ?    44.720   5.4087  ?   ?       ?      ? 
1 1 1    9    6   47 o   15.220   6.2760   1.3820   3.0877   1.3820   3.0877  ?   ?    15.220   6.2760  ?   ?       ?      ? 
1 1 1    9    6   48 f   15.068   4.4247   1.0330   2.2976  -0.9346   3.4064   2.6752   3.1120   13.258   5.9999   16.877   6.5048 -3.619567 8.849379 
1 1 1    9    6   49 o   12.576   3.8926  -0.2175   1.8334   0.9966   2.9401  -0.9900   2.3452   14.317   6.0266   10.835   4.9286 3.482249 7.785285 
1 1 1    9    6   50 o   25.670   5.6941   8.7613   3.1013   9.2550   5.8051   8.5641   3.6688   25.300   9.0421   26.040   6.9233 -0.7405472 11.38820 
1 1 1    9    6   51 o   22.823   5.6455   7.3577   3.3383   4.1502   6.1225   8.7148   3.9824   19.948   8.5573   25.697   7.3662 -5.749468 11.29106 
1 1 1    9    6   52 o   17.451   4.5598   3.3941   2.2422   5.0573   3.0047   1.3039   3.3684   20.038   6.5349   14.864   6.3609 5.173908 9.119559 
1 1 1    9    7    0 o   87.855   2.6168   77.611   6.4775   77.611   6.4775   77.611   6.4775   87.855   3.7007   87.855   3.7007 -0.000000 0.000000 
1 1 1    9    7    1 o  456.307   5.3395  2086.46   47.735  2082.51   75.477  2089.09   61.625  455.866   8.2784  456.747   6.7461 -0.8811951 10.67904 
1 1 1    9    7    2 o  430.321   4.5352  1854.13   39.032  1859.38   55.185  1848.87   55.214  430.932   6.4029  429.711   6.4245 1.221130 9.070414 
1 1 1    9    7    3 o  112.829   2.4283  126.510   5.3944  132.001   8.4841  122.784   6.9890  114.867   3.6930  110.791   3.1542 4.076241 4.856654 
1 1 1    9    7    4 o   81.723   2.3596   66.813   3.7932   66.794   5.9257   66.827   4.9373   81.711   3.6260   81.736   3.0203 -0.2536774E-01 4.719129 
1 1 1    9    7    5 o  480.850   5.0037  2315.99   48.118  2343.55   68.013  2288.37   68.084  483.719   7.0302  477.980   7.1220 5.739044 10.00739 
1 1 1    9    7    6 o  222.223   2.8285  494.072   12.571  487.845   17.728  500.368   17.828  220.814   4.0142  223.631   3.9859 -2.817139 5.657019 
1 1 1    9    7    7 o  274.441   3.2191  753.684   17.669  745.417   24.917  762.044   25.058  272.927   4.5648  275.955   4.5403 -3.027985 6.438263 
1 1 1    9    7    8 o  304.573   3.9010  921.897   23.334  894.303   30.059  963.744   37.016  298.908   5.0281  310.237   5.9657 -11.32867 7.802017 
1 1 1    9    7    9 o   72.766   2.4844   54.742   3.4138   59.063   4.2838   47.221   5.6511   76.840   2.7875   68.692   4.1134 8.147560 4.968892 
1 1 1    9    7   10 o  218.993   3.1667  480.680   13.552  482.892   17.424  477.294   21.560  219.656   3.9663  218.330   4.9376 1.326828 6.333307 
1 1 1    9    7   11 o  291.797   5.2324  864.203   28.571  883.341   34.948  825.629   49.615  296.901   5.8854  286.693   8.6530 10.20862 10.46478 
1 1 1    9    7   12 o   90.897   2.6423   82.784   4.7892   83.947   6.5501   81.449   7.0201   91.586   3.5759   90.207   3.8911 1.379524 5.284700 
1 1 1    9    7   13 o  218.513   3.1616  478.422   13.499  479.591   17.343  476.626   21.501  218.883   3.9617  218.144   4.9282 0.7390289 6.323116 
1 1 1    9    7   14 o  198.404   3.0464  394.050   11.805  393.435   15.141  395.003   18.854  198.238   3.8188  198.570   4.7475 -0.3323059 6.092778 
1 1 1    9    7   15 o  170.067   2.7487  288.270   9.1417  283.244   11.707  296.123   14.633  168.201   3.4801  171.933   4.2556 -3.732040 5.497374 
1 1 1    9    7   16 o   43.298   3.6250   17.766   2.9248   16.156   3.4796   21.643   5.3991   40.155   4.3327   46.441   5.8129 -6.285786 7.249944 
1 1 1    9    7   17 o  178.467   3.8365  315.959   12.871  309.360   15.641  329.803   22.654  175.702   4.4509  181.231   6.2501 -5.528503 7.672945 
1 1 1    9    7   18 o  309.582   5.4699  975.554   31.659  996.307   38.690  933.501   55.076  314.994   6.1414  304.170   9.0534 10.82312 10.93986 
1 1 1    9    7   19 o  172.391   3.7543  291.505   12.326  319.807   21.351  277.360   15.095  178.447   5.9826  166.335   4.5374 12.11208 7.508602 
1 1 1    9    7   20 o   96.547   3.3702   93.512   6.2059   93.442   10.492   93.549   7.6966   96.476   5.4376   96.619   3.9830 -0.1432114 6.740314 
1 1 1    9    7   21 o   37.908   4.4121   14.800   2.8899   14.493   5.5009   14.916   3.3964   37.246   7.6474   38.571   4.4028 -1.324986 8.824252 
1 1 1    9    7   22 o   58.896   2.7205   34.868   3.1873   33.564   4.7080   35.971   4.3306   57.870   4.0678   59.923   3.6135 -2.052940 5.440942 
1 1 1    9    7   23 o  203.680   3.0898  416.671   12.344  412.303   19.404  419.640   15.999  202.727   4.7858  204.632   3.9092 -1.904709 6.179502 
1 1 1    9    7   24 o   73.704   2.8274   54.459   4.1650   57.135   5.9234   51.843   5.8574   75.498   3.9229   71.910   4.0728 3.588173 5.654792 
1 1 1    9    7   25 o   48.959   4.2821   25.633   3.7727   28.113   4.5819   20.413   6.6482   52.940   4.3274   44.979   7.3904 7.961075 8.564153 
1 1 1    9    7   26 o  182.423   4.6009  335.395   16.769  354.230   23.804  316.837   23.628  187.542   6.3462  177.304   6.6633 10.23889 9.201836 
1 1 1    9    7   27 f   95.032   3.7456   95.567   6.4280  103.223   7.7820   79.129   11.404  101.457   3.8351   88.607   6.4351 12.85030 7.491235 
1 1 1    9    7   28 o  262.933   4.8031  699.788   23.775  701.284   29.107  696.789   41.214  263.850   5.5159  262.017   7.8647 1.832611 9.606154 
1 1 1    9    7   29 o  146.505   3.6500  216.445   10.104  217.016   12.413  215.324   17.393  146.964   4.2231  146.047   5.9545 0.9169464 7.300043 
1 1 1    9    7   30 o  161.603   3.7845  261.954   11.505  258.978   14.024  268.075   20.116  160.448   4.3704  162.758   6.1798 -2.309891 7.569062 
1 1 1    9    7   31 o  133.202   3.5792  177.925   8.9856  175.438   10.968  183.002   15.670  132.011   4.1542  134.393   5.8298 -2.382446 7.158492 
1 1 1    9    7   32 o  100.937   3.5010  104.416   6.6307  107.199   8.1454   98.949   11.416  103.164   3.9478   98.709   5.7829 4.454697 7.001903 
1 1 1    9    7   33 o   36.261   4.8155   13.320   3.4922   13.320   3.4922  ?   ?    36.261   4.8155  ?   ?       ?      ? 
1 1 1    9    7   34 o   77.968   3.9910   61.408   6.2233   61.408   6.2233  ?   ?    77.968   3.9910  ?   ?       ?      ? 
1 1 1    9    7   35 o   69.902   3.7458   51.733   4.8578   55.577   5.9974   44.398   8.2837   74.112   4.0462   65.692   6.3049 8.419281 7.491528 
1 1 1    9    7   36 o   69.864   3.5077   49.905   4.6835   50.186   5.8357   49.396   7.8509   70.349   4.1477   69.380   5.6579 0.9686813 7.015327 
1 1 1    9    7   37 o   91.263   4.0564   85.197   7.3785   95.489   10.883   76.441   10.038   96.374   5.6462   86.151   5.8256 10.22281 8.112811 
1 1 1    9    7   38 o   39.482   5.5814   17.883   4.1967   12.276   6.5598   21.769   5.4604   33.100   9.4431   45.865   5.9527 -12.76553 11.16273 
1 1 1    9    7   39 o   27.563   6.2373   8.0101   3.8534   10.314   6.0657   6.4510   4.9896   30.278   9.2031   24.849   8.4212 5.429085 12.47451 
1 1 1    9    7   40 o   52.850   4.4160   29.453   4.6545   29.109   6.8149   29.753   6.3721   52.450   6.4967   53.250   5.9833 -0.8000832 8.832094 
1 1 1    9    7   41 o   43.192   5.0479   20.611   4.1743   18.048   6.2366   22.691   5.6183   40.010   8.0767   46.374   6.0575 -6.364380 10.09588 
1 1 1    9    7   42 o   31.452   5.3079   10.756   3.2091   9.2883   4.0177   13.343   5.3337   28.754   7.0345   34.150   7.9506 -5.395725 10.61582 
1 1 1    9    7   43 o   23.661   5.2798   6.1846   2.7975   5.0726   3.7508   7.5788   4.1997   21.645   7.3013   25.677   7.6286 -4.032198 10.55957 
1 1 1    9    7   44 o   14.631   4.6232  -0.8462   2.7607  -0.3872   3.7356  -1.3985   4.0981   14.727   6.4971   14.534   6.5791 0.1925621 9.246452 
1 1 1    9    7   45 o   28.542   5.2477   9.6935   3.0432   8.4255   4.3843   10.872   4.2273   26.548   7.7679   30.536   7.0578 -3.988136 10.49539 
1 1 1    9    7   46 o   12.628   5.7735  -1.6244   3.2928  -1.6244   3.2928  ?   ?    12.628   5.7735  ?   ?       ?      ? 
1 1 1    9    7   47 o   22.508   4.1669   4.3558   2.4360   11.903   3.7384  -1.2138   3.2114   32.316   6.0087   12.701   5.7747 19.61522 8.333778 
1 1 1    9    7   48 o   26.613   4.8460   8.5579   2.5977   8.9387   3.5704   8.1297   3.7866   27.410   6.5854   25.816   7.1111 1.594120 9.692003 
1 1 1    9    7   49 o   23.285   4.5211   5.9926   2.3855   10.652   3.6451   2.5022   3.1549   30.023   6.2742   16.547   6.5112 13.47586 9.042210 
1 1 1    9    7   50 o   29.751   5.7746   9.6849   3.4585   20.272   6.5523   5.5960   4.0720   38.427   8.7232   21.075   7.5689 17.35198 11.54912 
1 1 1    9    7   51 o   16.904   5.0879   1.6384   2.4412   5.2290   5.5478   0.7762   2.7186   20.480   8.4232   13.328   5.7093 7.152098 10.17575 
1 1 1    9    7   52 o   13.186   4.0182   0.6716   1.9217   0.8366   2.8087   0.5265   2.6349   13.516   5.7968   12.856   5.5661 0.6591005 8.036448 
1 1 1    9    8    0 o  817.527   9.4357  6707.75  218.053  6707.75  218.053  6707.75  218.053  817.527   13.344  817.527   13.344 -0.000000 0.000000 
1 1 1    9    8    1 o  261.283   3.5120  685.079   17.957  674.107   28.389  692.397   23.185  259.512   5.4697  263.053   4.4069 -3.540863 7.024092 
1 1 1    9    8    2 o  141.214   2.8443  199.558   8.0309  205.081   11.355  194.031   11.359  143.171   3.9657  139.258   4.0785 3.912735 5.688676 
1 1 1    9    8    3 o  483.580   6.1091  2344.98   59.052  2434.63   83.514  2255.32   83.511  492.850   8.4726  474.310   8.8034 18.53967 12.21821 
1 1 1    9    8    4 o  210.452   3.0856  442.436   12.721  439.543   16.387  446.822   20.180  209.601   3.9092  211.303   4.7751 -1.702347 6.171156 
1 1 1    9    8    5 o  224.553   3.5098  504.665   15.761  495.220   22.252  514.174   22.327  222.443   5.0016  226.662   4.9252 -4.219803 7.019536 
1 1 1    9    8    6 o  402.839   4.8170  1626.58   37.996  1631.10   49.014  1619.76   60.146  403.609   6.0720  402.070   7.4796 1.538788 9.633954 
1 1 1    9    8    7 o  520.834   6.0135  2716.42   61.396  2701.27   79.217  2739.21   97.158  519.159   7.6294  522.510   9.2973 -3.350891 12.02694 
1 1 1    9    8    8 o  226.737   3.2414  514.545   14.382  514.426   18.516  514.726   22.834  226.726   4.0834  226.749   5.0350 -0.2267456E-01 6.482733 
1 1 1    9    8    9 o  179.364   2.7717  318.680   9.7574  305.762   12.527  338.608   15.559  174.801   3.5832  183.926   4.2296 -9.125031 5.543344 
1 1 1    9    8   10 o  378.908   4.5639  1434.21   33.915  1413.96   43.712  1464.84   53.757  375.647   5.8182  382.168   7.0332 -6.521606 9.127828 
1 1 1    9    8   11 o  153.069   3.2846  231.697   8.7358  228.792   10.073  240.507   17.544  151.207   3.3310  154.930   5.6620 -3.722946 6.569130 
1 1 1    9    8   12 o  293.946   5.0160  858.998   27.861  843.402   34.053  890.579   48.457  290.095   5.8693  297.797   8.1360 -7.701965 10.03209 
1 1 1    9    8   13 o  290.272   3.9326  845.788   22.318  850.635   28.728  838.410   35.442  291.394   4.9294  289.151   6.1287 2.243286 7.865138 
1 1 1    9    8   14 o   91.781   2.3377   82.262   4.1720   76.149   5.2341   92.912   6.9087   87.228   3.0002   96.334   3.5858 -9.106659 4.675378 
1 1 1    9    8   15 o  141.337   3.2757  194.913   7.9020  190.263   9.0103  210.400   16.445  137.861   3.2679  144.814   5.6782 -6.952774 6.551383 
1 1 1    9    8   16 o  157.947   3.8868  257.938   11.329  271.705   13.815  229.680   19.793  164.682   4.1945  151.212   6.5448 13.47072 7.773586 
1 1 1    9    8   17 o  179.177   3.9761  325.533   13.298  331.871   16.216  312.524   23.234  181.980   4.4556  176.375   6.5867 5.605499 7.952134 
1 1 1    9    8   18 o  210.893   3.4284  446.065   14.457  454.555   20.364  437.439   20.527  212.925   4.7821  208.862   4.9139 4.062531 6.856739 
1 1 1    9    8   19 o  165.138   3.8747  280.597   11.951  253.874   20.511  294.332   14.705  158.915   6.4534  171.361   4.2905 -12.44637 7.749498 
1 1 1    9    8   20 o  105.991   3.4150  113.095   6.8839  111.410   11.667  113.996   8.5262  105.330   5.5383  106.652   3.9972 -1.322144 6.830071 
1 1 1    9    8   21 o  144.728   3.5661  207.350   9.8476  219.551   16.863  201.035   12.131  147.846   5.7028  141.610   4.2833 6.235657 7.132194 
1 1 1    9    8   22 f  117.226   2.8419  137.631   6.6604  132.603   9.2964  142.934   9.5469  115.026   4.0410  119.425   3.9970 -4.399513 5.683842 
1 1 1    9    8   23 o  141.347   3.0083  200.195   8.4994  196.973   11.784  203.689   12.271  140.167   4.2036  142.527   4.3046 -2.360580 6.016640 
1 1 1    9    8   24 o   34.943   4.6020   12.173   2.9941   10.828   3.7093   14.688   5.0722   32.305   5.9653   37.582   7.0091 -5.276409 9.203914 
1 1 1    9    8   25 o  107.971   5.8197  117.244   12.567  117.244   12.567  ?   ?   107.971   5.8197  ?   ?       ?      ? 
1 1 1    9    8   26 o  238.373   5.2263  573.868   24.895  604.951   35.403  543.467   35.013  244.809   7.2308  231.938   7.5480 12.87071 10.45255 
1 1 1    9    8   27 o   92.500   2.7898   85.903   5.1546   90.863   7.2910   80.946   7.2885   95.180   3.8301   89.819   4.0573 5.360466 5.579574 
1 1 1    9    8   28 o  127.043   3.4692  159.361   8.3463  153.332   10.181  171.715   14.573  123.561   4.1200  130.524   5.5827 -6.963219 6.938359 
1 1 1    9    8   29 o  207.503   4.1837  434.846   16.352  435.042   20.019  434.453   28.346  207.910   4.8144  207.096   6.8436 0.8137512 8.367409 
1 1 1    9    8   30 o   51.107   3.9247   26.786   3.8051   27.713   4.7365   25.100   6.3897   52.461   4.5143   49.752   6.4215 2.708996 7.849473 
1 1 1    9    8   31 o   34.135   4.7565   13.525   2.9146   15.950   3.5482   8.4940   5.1108   39.779   4.4599   28.492   8.4028 11.28644 9.513052 
1 1 1    9    8   32 o   79.538   3.4191   62.998   5.1753   60.847   6.3533   67.240   8.9222   77.682   4.0893   81.394   5.4809 -3.712448 6.838289 
1 1 1    9    8   33 o   60.975   4.1208   37.545   5.0253   37.545   5.0253  ?   ?    60.975   4.1208  ?   ?       ?      ? 
1 1 1    9    8   34 o  100.818   4.1401  102.823   8.3480  102.823   8.3480  ?   ?   100.818   4.1401  ?   ?       ?      ? 
1 1 1    9    8   35 o   15.908   4.6875   0.0114   2.6241   2.4249   3.6861  -2.4684   3.7364   18.387   7.0810   13.428   6.1440 4.958389 9.374911 
1 1 1    9    8   36 o   90.732   5.9882   84.816   10.866   84.816   10.866  ?   ?    90.732   5.9882  ?   ?       ?      ? 
1 1 1    9    8   37 o   24.942   7.7690   0.0000   0.0000  ?   ?    6.5855   4.2872  ?   ?    24.942   7.7690      ?      ? 
1 1 1    9    8   38 o   70.807   5.6622   0.0000   0.0000  ?   ?    51.795   8.0184  ?   ?    70.807   5.6622      ?      ? 
1 1 1    9    8   39 o   21.636   5.0040   4.5954   2.8843   7.7800   3.6556  -0.6570   4.6948   26.636   6.8299   16.636   7.3153 10.00084 10.00808 
1 1 1    9    8   40 o   66.059   3.6643   44.966   4.7450   43.676   6.0969   46.948   7.5565   65.087   4.6836   67.031   5.6366 -1.943909 7.328562 
1 1 1    9    8   41 o   28.322   6.0683   8.8962   3.6104   10.283   6.0848   8.1427   4.4853   29.776   9.2516   26.868   7.8553 2.907276 12.13669 
1 1 1    9    8   42 o   38.493   4.4352   15.492   3.2767   12.112   4.2479   20.458   5.1487   33.057   6.6590   43.929   5.8603 -10.87154 8.870426 
1 1 1    9    8   43 o   31.651   5.1570   10.622   3.1681   7.3890   3.9623   16.352   5.2751   25.365   7.3726   37.936   7.2129 -12.57105 10.31407 
1 1 1    9    8   44 o   18.322   4.8399   2.9701   2.4798   4.5411   3.4009   1.1866   3.6237   20.511   6.9524   16.132   6.7351 4.379267 9.679759 
1 1 1    9    8   45 o   52.178   5.2507   29.229   5.4794   29.229   5.4794  ?   ?    52.178   5.2507  ?   ?       ?      ? 
1 1 1    9    8   46 o   44.569   5.2841   21.445   4.7102   21.445   4.7102  ?   ?    44.569   5.2841  ?   ?       ?      ? 
1 1 1    9    8   47 o   20.973   5.1363   5.0982   2.6408   5.7272   3.4530   4.2119   4.0990   22.009   6.9915   19.936   7.5263 2.072826 10.27260 
1 1 1    9    8   48 o   40.137   4.2378   17.972   3.3853   16.307   4.5277   20.083   5.0979   38.086   5.9441   42.188   6.0419 -4.102562 8.475610 
1 1 1    9    8   49 o   13.663   4.1480  -0.1166   2.1694  -2.4480   3.0448   2.2870   3.0916   11.194   5.2611   16.131   6.4143 -4.936559 8.295980 
1 1 1    9    8   50 o   20.218   5.3917   4.9711   2.8947   2.6479   6.0220   5.6692   3.3011   19.068   8.3356   21.368   6.8409 -2.299212 10.78334 
1 1 1    9    8   51 o   17.861   5.4355   1.5469   2.5264   7.7423   6.7089   0.5231   2.7272   22.710   9.2884   13.011   5.6483 9.698334 10.87100 
1 1 1    9    8   52 o   15.073   4.2720   2.0663   1.9629   2.5728   2.8268   1.5947   2.7278   15.818   6.1782   14.327   5.9018 1.490722 8.544094 
1 1 1    9    9    0 o  236.998   3.6042  562.700   24.135  562.700   24.135  562.700   24.135  236.998   5.0971  236.998   5.0971 -0.000000 0.000000 
1 1 1    9    9    1 o  222.756   3.4757  496.902   15.467  468.530   21.833  525.487   21.915  216.364   5.0455  229.148   4.7818 -12.78395 6.951421 
1 1 1    9    9    2 o  352.483   4.7469  1244.61   33.452  1283.38   47.312  1205.85   47.303  357.982   6.6082  346.985   6.8163 10.99728 9.493722 
1 1 1    9    9    3 o  217.373   3.4602  472.906   15.042  466.863   21.260  478.964   21.286  215.981   4.9217  218.764   4.8651 -2.783188 6.920460 
1 1 1    9    9    4 o  482.062   5.6587  2343.33   53.269  2398.21   68.753  2260.91   84.258  489.290   7.0258  474.833   8.8724 14.45691 11.31731 
1 1 1    9    9    5 o  346.689   4.2931  1206.35   29.118  1217.10   37.556  1190.15   46.102  348.681   5.3855  344.697   6.6873 3.983398 8.586262 
1 1 1    9    9    6 o  527.976   5.9518  2770.91   61.796  2666.43   79.722  2928.19   97.812  515.739   7.7289  540.214   9.0531 -24.47516 11.90356 
1 1 1    9    9    7 o  355.022   4.3791  1263.74   30.433  1267.84   39.244  1257.55   48.203  355.811   5.5147  354.232   6.8039 1.579834 8.758137 
1 1 1    9    9    8 o  123.601   2.4767  151.135   5.9855  145.030   7.6261  160.928   9.6592  120.395   3.1671  126.807   3.8086 -6.411476 4.953410 
1 1 1    9    9    9 o  339.105   4.2490  1156.15   28.165  1170.49   36.307  1134.48   44.632  341.835   5.3106  336.376   6.6342 5.458893 8.497912 
1 1 1    9    9   10 o  393.017   4.7799  1557.42   36.683  1589.70   47.306  1508.74   58.096  398.278   5.9388  387.755   7.4913 10.52310 9.559813 
1 1 1    9    9   11 o  208.868   3.0434  437.232   12.423  438.951   15.971  434.599   19.767  209.415   3.8133  208.322   4.7443 1.093323 6.086854 
1 1 1    9    9   12 o   44.614   3.5501   20.337   2.7900   20.800   3.2702   19.098   5.3486   45.586   3.5868   43.643   6.1277 1.943443 7.100296 
1 1 1    9    9   13 o  228.004   3.6373  521.394   16.576  535.916   23.263  506.417   23.625  231.243   5.0300  224.766   5.2555 6.477173 7.274647 
1 1 1    9    9   14 o  315.550   5.3897  1004.69   31.925  1010.85   39.003  992.183   55.574  317.339   6.1453  313.760   8.8561 3.579498 10.77940 
1 1 1    9    9   15 o  359.061   5.3590  1298.65   30.549  1299.73   34.088  1294.25   68.857  360.096   4.7332  358.026   9.6161 2.069489 10.71790 
1 1 1    9    9   16 o  158.200   3.8155  255.557   11.214  263.780   13.667  238.612   19.618  162.261   4.2113  154.140   6.3637 8.120682 7.630972 
1 1 1    9    9   17 o  136.127   2.8816  185.618   7.8367  174.068   10.983  197.598   11.185  131.808   4.1663  140.447   3.9821 -8.638199 5.763246 
1 1 1    9    9   18 o   26.490   4.8387   7.4456   2.5361   6.4814   4.2080   7.9956   3.1782   25.294   7.6608   27.685   5.9132 -2.390867 9.677483 
1 1 1    9    9   19 o  197.228   3.9909  385.548   14.938  406.661   25.849  374.961   18.304  201.105   6.4268  193.351   4.7334 7.754669 7.981755 
1 1 1    9    9   20 o   84.303   3.3655   70.132   5.4529   75.413   9.2166   67.287   6.7637   86.672   5.3169   81.933   4.1276 4.739334 6.731012 
1 1 1    9    9   21 o  136.738   2.9188  187.296   7.9789  183.849   11.090  190.994   11.488  135.438   4.0942  138.039   4.1612 -2.601364 5.837648 
1 1 1    9    9   22 o  141.055   2.9698  199.443   8.3755  199.014   11.694  199.895   12.001  140.904   4.1498  141.207   4.2495 -0.3034363 5.939606 
1 1 1    9    9   23 o   87.453   2.9041   76.820   5.0693   79.874   7.0458   73.543   7.2991   89.266   3.9465   85.639   4.2615 3.627312 5.808256 
1 1 1    9    9   24 o   74.656   4.0953   55.888   6.1148   55.888   6.1148  ?   ?    74.656   4.0953  ?   ?       ?      ? 
1 1 1    9    9   25 o  216.410   7.1035  472.460   30.745  472.460   30.745  ?   ?   216.410   7.1035  ?   ?       ?      ? 
1 1 1    9    9   26 f  186.301   3.9807  347.920   14.036  345.451   17.232  352.790   24.196  185.495   4.6449  187.107   6.4659 -1.613007 7.961361 
1 1 1    9    9   27 o   93.159   3.3682   86.390   5.9635   84.586   7.3298   89.921   10.257   91.805   3.9920   94.512   5.4260 -2.707069 6.736319 
1 1 1    9    9   28 o  111.611   3.4300  124.624   7.2053  123.243   8.7874  127.457   12.587  110.787   3.9659  112.436   5.5974 -1.649292 6.860011 
1 1 1    9    9   29 o   72.705   3.4647   53.523   4.7540   54.129   5.8467   52.340   8.1667   73.402   3.9826   72.008   5.6707 1.394089 6.929495 
1 1 1    9    9   30 o  133.544   4.0705  179.428   10.872  179.428   10.872  ?   ?   133.544   4.0705  ?   ?       ?      ? 
1 1 1    9    9   31 o  112.160   3.4451  128.252   7.2444  130.563   8.8703  123.623   12.554  113.895   3.8941  110.426   5.6843 3.469727 6.890229 
1 1 1    9    9   32 o   78.440   3.9528   62.038   6.2012   62.038   6.2012  ?   ?    78.440   3.9528  ?   ?       ?      ? 
1 1 1    9    9   33 o   45.915   5.6800   21.490   5.2160   21.490   5.2160  ?   ?    45.915   5.6800  ?   ?       ?      ? 
1 1 1    9    9   35 o   29.618   5.9218   9.8354   3.7249   6.7310   6.1356   11.647   4.6877   26.374   9.3089   32.862   7.3221 -6.487741 11.84351 
1 1 1    9    9   36 o   89.839   4.1732   83.036   7.4923   87.783   10.774   78.591   10.426   92.353   5.8331   87.325   5.9695 5.027672 8.346307 
1 1 1    9    9   37 f   95.640   4.1865   94.590   7.9749   92.694   11.749   96.211   10.860   94.599   6.2101   96.682   5.6162 -2.082771 8.372983 
1 1 1    9    9   38 o   71.995   4.2494   53.293   6.0770   59.269   9.2805   48.808   8.0406   75.420   6.1525   68.569   5.8632 6.851807 8.498841 
1 1 1    9    9   39 o   39.034   4.7693   16.715   3.5406   18.695   4.7020   14.121   5.3806   42.425   5.5415   35.643   7.7637 6.782444 9.538545 
1 1 1    9    9   40 o   35.461   4.6932   13.502   3.1801   13.265   4.0706   13.873   5.0943   35.606   5.7162   35.316   7.4451 0.2899170 9.386337 
1 1 1    9    9   41 o   26.645   5.7073   7.7782   3.3379   10.376   5.0556   5.7705   4.4442   30.025   8.1930   23.265   7.9477 6.759142 11.41452 
1 1 1    9    9   42 o   31.078   5.2953   11.006   3.2563   9.9373   4.5155   12.163   4.7001   29.434   7.6149   32.722   7.3604 -3.288908 10.59063 
1 1 1    9    9   43 o   50.267   4.6103   27.869   4.5800   24.296   6.6434   31.106   6.3227   46.766   7.1028   53.767   5.8797 -7.001526 9.220662 
1 1 1    9    9   44 o   40.817   5.6094   17.882   4.5792   17.882   4.5792  ?   ?    40.817   5.6094  ?   ?       ?      ? 
1 1 1    9    9   45 o   27.903   7.2810   9.1985   4.1058   9.1985   4.1058  ?   ?    27.903   7.2810  ?   ?       ?      ? 
1 1 1    9    9   46 o   33.110   4.6971   12.693   3.0487   17.277   4.3976   8.4510   4.2302   39.808   5.5236   26.412   7.5987 13.39555 9.394167 
1 1 1    9    9   47 o   15.583   4.6139   0.6748   2.4532  -1.1213   3.1888   3.2793   3.8399   12.695   5.7674   18.470   7.2034 -5.774915 9.227805 
1 1 1    9    9   48 o   16.030   4.6792   0.3334   2.4877  -2.0417   3.1033   4.6042   4.1613   11.721   5.4553   20.340   7.6038 -8.618745 9.358307 
1 1 1    9    9   49 o   33.459   5.0035   15.136   3.3541   20.155   4.3818   8.0342   5.2126   42.565   5.1472   24.353   8.5818 18.21117 10.00706 
1 1 1    9    9   50 o   24.952   5.1477   7.9330   2.6904   7.8018   3.4518   8.1360   4.2942   25.055   6.7401   24.849   7.7824 0.2060566 10.29536 
1 1 1    9    9   51 o   47.493   5.7744   30.474   4.9282   30.349   8.5533   30.537   6.0297   44.362   9.8950   50.623   5.9554 -6.261574 11.54890 
1 1 1    9    9   52 o   14.084   4.1674   1.1044   2.0927  -1.0616   3.2181   2.6916   2.7548   12.300   5.6589   15.868   6.1192 -3.567526 8.334708 
1 1 1    9   10    0 o  599.565   7.4217  3605.42  125.773  3605.42  125.773  3605.42  125.773  599.565   10.496  599.565   10.496 -0.000000 0.000000 
1 1 1    9   10    1 o  367.856   4.9111  1355.71   36.128  1377.85   51.094  1333.57   51.091  370.865   6.8884  364.847   7.0017 6.018066 9.822151 
1 1 1    9   10    2 o  145.905   2.9080  213.021   8.4858  211.712   11.993  214.333   12.009  145.456   4.1225  146.354   4.1026 -0.8981934 5.816017 
1 1 1    9   10    3 o  200.088   3.3162  401.134   13.248  428.552   18.748  373.788   18.723  206.930   4.5300  193.245   4.8444 13.68480 6.632396 
1 1 1    9   10    4 o  245.457   3.7096  603.253   18.209  612.378   25.729  594.097   25.773  247.319   5.2016  243.595   5.2902 3.724365 7.419107 
1 1 1    9   10    5 o  191.665   3.2326  367.777   12.389  374.593   17.482  360.901   17.561  193.451   4.5185  189.878   4.6242 3.572876 6.465284 
1 1 1    9   10    6 o  293.132   4.0589  860.787   23.795  867.979   33.618  853.567   33.684  294.362   5.7104  291.903   5.7698 2.459290 8.117816 
1 1 1    9   10    7 o  352.343   4.3490  1247.22   29.974  1259.01   38.658  1229.44   47.462  354.519   5.4522  350.167   6.7771 4.352081 8.698005 
1 1 1    9   10    8 o  274.892   3.6099  752.284   19.478  733.857   25.092  780.223   30.898  270.721   4.6344  279.064   5.5361 -8.343170 7.219787 
1 1 1    9   10    9 o  266.160   3.5828  709.304   18.663  708.419   24.027  710.649   29.631  265.994   4.5165  266.326   5.5630 -0.3318787 7.165619 
1 1 1    9   10   10 o  159.998   2.8189  258.950   8.7617  268.387   11.249  244.397   13.970  163.763   3.4346  156.232   4.4708 7.531143 5.637809 
1 1 1    9   10   11 o  101.422   2.3881  102.061   4.7246   99.085   6.0071  106.886   7.6501   99.509   3.0184  103.335   3.7016 -3.826134 4.776258 
1 1 1    9   10   12 o   99.478   3.3494  101.431   6.1951  105.711   7.5764   92.797   10.761  102.755   3.6866   96.201   5.5932 6.554375 6.698892 
1 1 1    9   10   13 o  255.733   4.8715  662.166   23.243  671.524   28.294  642.745   40.760  258.755   5.4673  252.712   8.0644 6.043427 9.743037 
1 1 1    9   10   14 o   78.512   3.3830   63.745   4.3245   65.242   4.8951   58.426   9.2295   80.734   3.0316   76.291   6.0489 4.442780 6.766066 
1 1 1    9   10   15 o  189.381   3.8621  369.473   11.348  375.397   12.621  344.468   25.928  193.643   3.2588  185.119   7.0032 8.524109 7.724231 
1 1 1    9   10   16 o  116.326   3.5625  138.233   7.6660  142.676   9.3093  128.873   13.512  119.349   3.9000  113.304   5.9627 6.044975 7.124904 
1 1 1    9   10   17 o  174.829   3.8658  307.919   12.741  303.126   21.982  310.344   15.636  173.697   6.3275  175.962   4.4429 -2.264725 7.731558 
1 1 1    9   10   18 o   46.561   3.7223   21.471   3.3378   22.804   5.6000   20.736   4.1568   47.647   5.8765   45.476   4.5704 2.171543 7.444589 
1 1 1    9   10   19 o  125.840   4.0512  159.157   10.189  152.415   14.426  165.867   14.392  123.167   5.8562  128.513   5.5994 -5.346039 8.102327 
1 1 1    9   10   20 o  133.917   3.5763  179.578   9.0616  181.141   15.615  178.784   11.127  134.280   5.8142  133.553   4.1658 0.7275543 7.152511 
1 1 1    9   10   21 o  225.542   3.5568  510.448   16.044  510.966   22.623  509.925   22.757  225.660   5.0125  225.425   5.0476 0.2353058 7.113613 
1 1 1    9   10   22 o  178.709   3.2039  320.274   11.450  316.973   16.050  323.694   16.339  177.774   4.5143  179.645   4.5476 -1.870712 6.407751 
1 1 1    9   10   23 o  187.082   3.2625  351.214   12.205  354.332   17.175  348.032   17.349  187.927   4.5695  186.237   4.6577 1.689911 6.524906 
1 1 1    9   10   24 o   23.321   8.9063   3.8057   5.7951   3.8057   5.7951  ?   ?    23.321   8.9063  ?   ?       ?      ? 
1 1 1    9   10   25 o  116.347   4.1462  136.029   9.6356  146.047   13.874  126.693   13.393  120.493   5.7570  112.201   5.9682 8.292091 8.292337 
1 1 1    9   10   26 o  186.501   4.0101  355.897   14.031  367.866   17.263  332.595   24.087  191.415   4.5092  181.587   6.6324 9.828476 8.020114 
1 1 1    9   10   27 o  226.907   4.3611  516.358   18.731  509.393   22.966  530.196   32.371  224.971   5.1041  228.843   7.0727 -3.872360 8.722108 
1 1 1    9   10   28 o   39.835   4.6782   18.080   3.3164   22.536   4.2391   11.049   5.3244   47.344   4.4769   32.325   8.2157 15.01874 9.356327 
1 1 1    9   10   29 o   83.478   3.5217   71.374   5.5121   73.673   6.7754   66.875   9.4789   85.619   3.9567   81.337   5.8270 4.282188 7.043391 
1 1 1    9   10   30 o   31.099   5.3243   10.274   3.2806   10.759   4.6391   9.7895   4.6397   31.842   7.4158   30.357   7.6418 1.485329 10.64855 
1 1 1    9   10   31 o  138.636   5.8651  195.278   16.262  195.278   16.262  ?   ?   138.636   5.8651  ?   ?       ?      ? 
1 1 1    9   10   32 o   94.445   5.6957   90.819   10.759   90.819   10.759  ?   ?    94.445   5.6957  ?   ?       ?      ? 
1 1 1    9   10   33 o   73.212   5.7978   54.740   8.4894   54.740   8.4894  ?   ?    73.212   5.7978  ?   ?       ?      ? 
1 1 1    9   10   34 o  193.480   4.7727  380.524   18.469  380.524   18.469  ?   ?   193.480   4.7727  ?   ?       ?      ? 
1 1 1    9   10   35 o   53.559   3.8707   29.347   4.0501   29.241   5.1985   29.512   6.4603   53.571   4.8520   53.548   6.0322 0.2228928E-01 7.741385 
1 1 1    9   10   36 o   74.048   3.6111   56.623   5.1363   58.164   6.4794   54.017   8.4258   75.662   4.2818   72.434   5.8162 3.228096 7.222289 
1 1 1    9   10   37 o   71.658   4.4288   54.026   6.2330   48.168   9.4074   58.611   8.3218   67.853   6.9322   75.462   5.5139 -7.609520 8.857642 
1 1 1    9   10   38 o   28.393   5.9991   9.1840   3.7183   6.5371   6.1938   10.675   4.6494   25.733   9.3257   31.053   7.5490 -5.319342 11.99812 
1 1 1    9   10   39 f  119.494   3.6561  149.823   8.2510  154.337   10.227  141.405   13.966  122.828   4.1630  116.161   6.0114 6.666962 7.312150 
1 1 1    9   10   40 o   73.665   3.7256   57.807   5.2612   62.290   6.7340   50.783   8.4292   77.884   4.3231   69.446   6.0688 8.437729 7.451153 
1 1 1    9   10   41 o   45.870   5.0629   23.147   4.5200   20.802   6.4007   25.480   6.3837   43.002   7.7230   48.739   6.5489 -5.736576 10.12580 
1 1 1    9   10   42 f   50.316   4.0836   26.480   4.0704   22.980   5.3431   31.321   6.2835   46.440   5.7526   54.191   5.7976 -7.750824 8.167298 
1 1 1    9   10   43 o   26.160   5.4959   7.9928   3.1534   9.8494   4.4147   6.0587   4.5058   29.035   7.5375   23.285   8.0004 5.749792 10.99184 
1 1 1    9   10   44 o   30.287   7.1105   10.651   4.2381   10.651   4.2381  ?   ?    30.287   7.1105  ?   ?       ?      ? 
1 1 1    9   10   45 f   47.502   4.3571   26.399   3.7307   32.292   4.9180   18.412   5.7255   55.383   4.4399   39.620   7.4983 15.76344 8.714198 
1 1 1    9   10   46 o   18.243   5.1461   2.8511   2.8233   2.6847   3.9289   3.0288   4.0597   17.967   7.2000   18.519   7.3546 -0.5513649 10.29221 
1 1 1    9   10   47 o   24.690   5.1483   6.9802   2.8849   3.7440   3.8213   11.269   4.3991   19.022   7.2416   30.359   7.3197 -11.33758 10.29654 
1 1 1    9   10   48 o   17.538   4.8290   2.9361   2.4106   2.9889   3.1279   2.8588   3.7829   17.311   6.5630   17.765   7.0855 -0.4541321 9.658002 
1 1 1    9   10   49 o   18.047   5.5850   1.2715   3.6006   5.0831   6.3589  -0.5273   4.3683   21.199   8.8903   14.895   6.7625 6.303321 11.17001 
1 1 1    9   10   50 f   25.494   5.4400   8.0218   2.9775   5.8339   3.7494   11.757   4.8991   21.450   7.3000   29.538   8.0674 -8.087660 10.88000 
1 1 1    9   10   51 o   21.383   6.0302   5.6201   3.7823   9.3509   6.3004   3.5179   4.7294   24.378   9.2934   18.387   7.6866 5.991066 12.06031 
1 1 1    9   10   52 o   13.428   4.1775   0.3287   2.2579   1.7585   2.7762  -2.4652   3.8807   14.471   5.9562   12.385   5.8592 2.085134 8.355033 
1 1 1    9   11    0 o  259.188   3.8424  673.140   28.140  673.140   28.140  673.140   28.140  259.188   5.4339  259.188   5.4339 -0.000000 0.000000 
1 1 1    9   11    1 o  151.786   2.9543  230.593   8.9675  226.352   12.668  234.852   12.696  150.386   4.2118  153.186   4.1441 -2.799728 5.908655 
1 1 1    9   11    2 o   68.938   2.6918   47.612   3.7038   51.289   5.2503   43.970   5.2256   71.592   3.6668   66.284   3.9418 5.308151 5.383643 
1 1 1    9   11    3 o  170.042   3.0960  289.471   10.526  298.531   14.912  280.475   14.859  172.696   4.3175  167.388   4.4385 5.308640 6.192020 
1 1 1    9   11    4 o  422.375   5.4346  1790.16   45.896  1741.08   64.882  1839.31   64.932  416.561   7.7878  428.188   7.5822 -11.62750 10.86918 
1 1 1    9   11    5 o  447.841   5.7787  2013.48   51.758  2015.25   73.189  2011.72   73.206  448.038   8.1678  447.643   8.1768 0.3945923 11.55735 
1 1 1    9   11    6 o   99.445   2.7018   99.048   5.3698  101.556   7.5209   96.440   7.6695  100.732   3.7331   98.158   3.9067 2.574127 5.403561 
1 1 1    9   11    7 o  165.161   3.0102  273.063   9.9428  268.978   13.996  277.224   14.127  163.913   4.2695  166.408   4.2447 -2.494675 6.020433 
1 1 1    9   11    8 f  115.772   2.7863  134.055   6.4489  129.818   8.9757  138.575   9.2718  113.883   3.9408  117.661   3.9400 -3.778053 5.572567 
1 1 1    9   11    9 o  244.064   3.4051  598.042   16.238  603.527   20.896  589.682   25.798  245.521   4.2555  242.607   5.3169 2.914063 6.810200 
1 1 1    9   11   10 f  250.087   3.4238  624.246   16.776  615.368   21.576  637.818   26.676  247.889   4.3519  252.285   5.2869 -4.395844 6.847642 
1 1 1    9   11   11 o  217.558   3.2181  478.454   13.632  494.061   17.549  454.707   21.647  222.121   3.9502  212.995   5.0815 9.126221 6.436288 
1 1 1    9   11   12 o  138.025   3.4314  193.367   7.9628  195.463   9.0964  186.493   16.472  139.734   3.2549  136.315   6.0418 3.419083 6.862727 
1 1 1    9   11   13 o   67.173   3.6098   45.184   4.8496   45.184   4.8496  ?   ?    67.173   3.6098  ?   ?       ?      ? 
1 1 1    9   11   14 o  236.020   4.2741  564.982   17.167  570.333   19.710  548.166   34.942  238.601   4.1304  233.439   7.4841 5.161942 8.548188 
1 1 1    9   11   15 o  109.575   3.3399  125.201   5.5373  127.927   6.1249  113.004   12.956  113.060   2.7087  106.090   6.1060 6.969742 6.679806 
1 1 1    9   11   16 o  198.827   2.9236  401.269   10.816  410.638   13.165  381.818   18.969  202.519   3.2503  195.136   4.8606 7.382599 5.847189 
1 1 1    9   11   17 o  114.590   3.4027  128.708   7.4102  141.154   12.893  122.568   9.0552  118.587   5.4363  110.593   4.0939 7.993340 6.805394 
1 1 1    9   11   18 f  124.955   3.4796  155.230   8.2217  160.999   14.281  152.370   10.055  126.612   5.6395  123.299   4.0776 3.312721 6.959230 
1 1 1    9   11   19 o  153.767   3.5666  232.182   10.433  253.527   18.098  221.560   12.767  158.873   5.6958  148.661   4.2941 10.21169 7.133134 
1 1 1    9   11   20 o  246.421   3.7731  609.565   18.595  608.368   26.233  610.774   26.364  246.179   5.3280  246.662   5.3441 -0.4836578 7.546289 
1 1 1    9   11   21 o  146.091   2.9905  213.952   8.7373  211.527   12.313  216.412   12.400  145.256   4.2385  146.926   4.2198 -1.669434 5.980952 
1 1 1    9   11   22 o  280.093   4.0786  788.538   22.847  790.050   32.251  787.015   32.371  280.366   5.7517  279.819   5.7843 0.5470581 8.157169 
1 1 1    9   11   23 o  142.083   3.8715  203.311   10.124  204.019   12.152  201.706   18.303  142.624   4.2603  141.542   6.4655 1.082581 7.742952 
1 1 1    9   11   24 f  130.516   3.7340  172.184   9.1966  168.091   15.798  174.283   11.311  129.229   6.1124  131.804   4.2907 -2.575699 7.468076 
1 1 1    9   11   25 o  195.539   4.0789  386.233   15.060  389.432   18.515  379.980   25.888  196.940   4.7006  194.138   6.6674 2.801941 8.157823 
1 1 1    9   11   26 f  143.041   3.6217  203.340   9.8366  198.164   12.066  213.598   16.986  140.482   4.2944  145.599   5.8331 -5.116714 7.243419 
1 1 1    9   11   27 o   97.773   3.9219   96.376   7.6678   98.419   10.837   94.327   10.850   98.820   5.4834   96.726   5.6088 2.093773 7.843861 
1 1 1    9   11   28 o   51.556   4.2938   26.954   4.3965   23.184   6.1856   30.802   6.2502   47.865   6.4615   55.247   5.6566 -7.382057 8.587700 
1 1 1    9   11   29 o   99.247   3.9317   99.828   7.7627   87.526   10.917  112.409   11.040   92.985   5.8703  105.509   5.2319 -12.52353 7.863400 
1 1 1    9   11   30 o   79.829   3.8896   64.554   6.2007   60.195   8.7267   68.999   8.8122   77.076   5.6611   82.581   5.3355 -5.504997 7.779175 
1 1 1    9   11   31 o   52.835   3.6878   28.370   3.7474   28.553   4.7056   28.054   6.1960   53.170   4.4251   52.501   5.9008 0.6685600 7.375673 
1 1 1    9   11   32 o  127.002   4.1453  162.915   10.529  162.915   10.529  ?   ?   127.002   4.1453  ?   ?       ?      ? 
1 1 1    9   11   33 o   20.174   7.0075   3.8297   3.4649   3.8297   3.4649  ?   ?    20.174   7.0075  ?   ?       ?      ? 
1 1 1    9   11   34 o   45.665   4.9230   21.222   4.4962   21.222   4.4962  ?   ?    45.665   4.9230  ?   ?       ?      ? 
1 1 1    9   11   35 o   22.070   7.6727   4.6958   4.1547   4.6958   4.1547  ?   ?    22.070   7.6727  ?   ?       ?      ? 
1 1 1    9   11   36 o   39.548   5.5838   16.079   4.4165   16.079   4.4165  ?   ?    39.548   5.5838  ?   ?       ?      ? 
1 1 1    9   11   37 o   88.182   4.2143   80.829   7.3957   77.501   10.867   83.700   10.094   86.307   6.2956   90.057   5.6042 -3.749542 8.428589 
1 1 1    9   11   38 o   35.345   5.7605   14.326   4.0684   10.540   6.3482   16.964   5.2998   30.562   9.4405   40.128   6.6037 -9.565933 11.52095 
1 1 1    9   11   39 o   34.259   5.0379   12.584   3.4725   6.5454   4.6515   20.186   5.2191   24.665   8.1309   43.853   5.9507 -19.18773 10.07583 
1 1 1    9   11   40 o   79.203   3.7387   67.003   5.5243   70.311   6.8111   60.643   9.4444   82.776   4.1141   75.630   6.2438 7.146690 7.477401 
1 1 1    9   11   41 o   27.834   5.3862   8.6159   3.0864   7.0692   4.0942   10.652   4.6975   25.109   7.5468   30.558   7.6871 -5.448973 10.77248 
1 1 1    9   11   42 o   28.535   5.2922   9.4001   3.0471   9.2809   4.1011   9.5469   4.5528   28.440   7.1998   28.630   7.7583 -0.1901455 10.58435 
1 1 1    9   11   43 o   26.077   7.8406   7.9639   4.4186   7.9639   4.4186  ?   ?    26.077   7.8406  ?   ?       ?      ? 
1 1 1    9   11   44 o   27.285   7.4601   8.8331   4.1864   8.8331   4.1864  ?   ?    27.285   7.4601  ?   ?       ?      ? 
1 1 1    9   11   45 o   25.246   5.8611   7.5164   3.5546   10.321   5.0790   4.8242   4.9766   28.919   8.3284   21.574   8.2493 7.344620 11.72230 
1 1 1    9   11   46 o   13.580   4.2730  -0.7734   2.4278   0.8707   3.1769  -3.0814   3.7641   14.728   6.2352   12.431   5.8445 2.297414 8.546088 
1 1 1    9   11   47 o   19.553   5.1090   4.0143   2.5971   3.2570   3.3219   5.2050   4.1653   17.933   6.7739   21.173   7.6501 -3.239651 10.21809 
1 1 1    9   11   48 o   15.572   4.6063   0.7852   2.5747  -1.9464   3.6712   3.4294   3.6120   12.884   5.9723   18.260   7.0146 -5.375313 9.212626 
1 1 1    9   11   49 o   24.137   6.0619   8.2512   3.7060   6.2201   6.8385   9.0957   4.4096   22.182   9.2561   26.091   7.8301 -3.909229 12.12379 
1 1 1    9   11   50 o   15.889   4.5707   2.2456   2.2745   2.5113   3.0240   1.8993   3.4515   16.051   6.3559   15.727   6.5701 0.3236485 9.141322 
1 1 1    9   11   51 o   20.911   7.5014   0.0000   0.0000  ?   ?    5.7767   3.9987  ?   ?    20.911   7.5014      ?      ? 
1 1 1    9   12    0 o   72.150   2.7245   52.523   5.5265   52.523   5.5265   52.523   5.5265   72.150   3.8530   72.150   3.8530 -0.000000 0.000000 
1 1 1    9   12    1 o  142.199   2.9144  202.404   8.2882  199.744   11.684  205.098   11.759  141.258   4.1358  143.140   4.1074 -1.881470 5.828869 
1 1 1    9   12    2 o   99.594   2.6902   99.276   5.3585   98.875   7.5762   99.679   7.5798   99.392   3.8113   99.796   3.7977 -0.4034653 5.380333 
1 1 1    9   12    3 o  331.094   4.5575  1099.47   30.157  1049.87   42.607  1149.26   42.690  323.590   6.5835  338.598   6.3039 -15.00833 9.114949 
1 1 1    9   12    4 o   65.806   2.6760   43.379   3.5188   45.055   4.9470   41.662   5.0063   67.095   3.6865   64.516   3.8799 2.579140 5.352031 
1 1 1    9   12    5 o  328.210   4.5224  1080.16   29.674  1043.12   41.910  1117.40   42.020  322.554   6.4966  333.867   6.2929 -11.31284 9.044712 
1 1 1    9   12    6 o  417.753   5.4804  1751.83   45.784  1719.86   64.717  1783.87   64.779  413.924   7.8175  421.583   7.6828 -7.658936 10.96075 
1 1 1    9   12    7 o  224.537   3.5329  505.155   15.858  521.616   22.405  488.628   22.449  228.210   4.9088  220.864   5.0821 7.346375 7.065701 
1 1 1    9   12    8 o  352.963   4.7930  1250.20   33.824  1287.35   47.824  1213.02   47.844  358.228   6.6751  347.699   6.8800 10.52884 9.586014 
1 1 1    9   12    9 o  168.753   3.1034  285.189   10.474  281.273   14.725  289.198   14.900  167.580   4.3935  169.925   4.3843 -2.345001 6.206892 
1 1 1    9   12   10 o   83.598   3.4867   70.275   5.3287   70.616   6.3651   69.475   9.7430   83.977   3.7898   83.220   5.8538 0.7575150 6.973498 
1 1 1    9   12   11 o  323.362   5.6673  1067.36   34.215  1095.82   41.824  1009.78   59.490  330.363   6.3300  316.361   9.4023 14.00247 11.33453 
1 1 1    9   12   12 o  132.539   3.4374  179.910   7.6416  183.238   8.7384  169.092   15.754  135.292   3.2295  129.786   6.0691 5.506210 6.874846 
1 1 1    9   12   13 o  279.387   4.0091  781.897   22.402  781.897   22.402  ?   ?   279.387   4.0091  ?   ?       ?      ? 
1 1 1    9   12   14 o   82.272   3.2679   68.757   4.3766   69.434   4.9357   66.267   9.4674   83.288   2.9630   81.256   5.8256 2.031448 6.535871 
1 1 1    9   12   15 o  315.393   4.0275  1000.80   24.816  1009.73   31.930  987.174   39.437  317.303   5.0315  313.484   6.2901 3.819366 8.054911 
1 1 1    9   12   16 o  302.660   4.0159  923.678   23.713  938.264   30.492  901.358   37.720  305.836   4.9850  299.484   6.2975 6.351563 8.031728 
1 1 1    9   12   17 o   44.176   3.7063   19.130   3.1725   21.395   5.2948   17.861   3.9626   46.152   5.7362   42.200   4.6951 3.952312 7.412684 
1 1 1    9   12   18 o   85.908   3.4169   73.400   5.5776   76.072   9.5900   72.034   6.8565   87.038   5.5090   84.778   4.0438 2.260391 6.833869 
1 1 1    9   12   19 o  109.853   2.8438  120.928   6.2475  123.270   8.8801  118.634   8.7913  110.907   4.0034  108.799   4.0401 2.107376 5.687696 
1 1 1    9   12   20 o  120.398   2.8753  145.289   6.9204  151.249   9.8350  139.444   9.7395  122.848   4.0029  117.948   4.1287 4.899864 5.750659 
1 1 1    9   12   21 o  236.171   3.6791  560.190   17.372  574.553   24.506  545.680   24.630  239.230   5.1219  233.113   5.2829 6.117538 7.358182 
1 1 1    9   12   22 o  206.378   4.2219  431.428   16.428  437.806   20.202  418.975   28.227  208.848   4.8365  203.909   6.9214 4.938934 8.443754 
1 1 1    9   12   23 o  258.925   5.5841  677.416   28.910  655.777   40.618  699.632   41.156  254.709   7.9735  263.142   7.8201 -8.432678 11.16829 
1 1 1    9   12   24 o   92.636   4.2363   0.0000   0.0000  ?   ?    86.092   7.8487  ?   ?    92.636   4.2363      ?      ? 
1 1 1    9   12   25 o   25.157   5.6589   6.3005   3.1965   6.3414   4.6102   6.2625   4.4359   25.277   8.0835   25.037   7.9214 0.2399216 11.31774 
1 1 1    9   12   26 o   91.406   3.9203   84.199   7.1656   85.869   10.131   82.528   10.136   92.320   5.4870   90.491   5.6006 1.828300 7.840576 
1 1 1    9   12   27 o   84.654   3.9204   72.289   6.6337   69.535   9.3885   75.034   9.3743   83.029   5.6538   86.278   5.4326 -3.249420 7.840801 
1 1 1    9   12   28 f   74.360   3.4384   53.665   4.9017   49.045   6.0141   62.806   8.4597   69.828   4.3064   78.892   5.3616 -9.064499 6.876865 
1 1 1    9   12   29 o   29.706   4.9597   9.5263   2.8663   10.382   3.6817   8.2102   4.5668   31.489   6.0624   27.924   7.8512 3.565157 9.919409 
1 1 1    9   12   30 o  226.985   4.3757  523.256   18.784  521.313   23.075  527.074   32.340  226.993   5.0827  226.976   7.1241 0.1702881E-01 8.751407 
1 1 1    9   12   31 o   92.387   3.4600   87.121   6.0389   88.501   7.4464   84.471   10.322   93.668   3.9749   91.106   5.6646 2.562065 6.920035 
1 1 1    9   12   32 o   71.926   3.4173   52.175   4.7255   51.390   5.8994   53.579   7.8937   71.312   4.1363   72.540   5.4409 -1.227623 6.834668 
1 1 1    9   12   33 o   76.428   4.1665   59.145   6.3687   59.145   6.3687  ?   ?    76.428   4.1665  ?   ?       ?      ? 
1 1 1    9   12   34 o   15.504   6.3845   0.8767   3.1912   0.8767   3.1912  ?   ?    15.504   6.3845  ?   ?       ?      ? 
1 1 1    9   12   35 o   76.442   4.2103   59.327   6.4368   59.327   6.4368  ?   ?    76.442   4.2103  ?   ?       ?      ? 
1 1 1    9   12   36 o   85.572   4.1825   74.423   7.1580   74.423   7.1580  ?   ?    85.572   4.1825  ?   ?       ?      ? 
1 1 1    9   12   37 o   51.778   7.3388   28.429   7.5998   28.429   7.5998  ?   ?    51.778   7.3388  ?   ?       ?      ? 
1 1 1    9   12   38 o   49.797   7.3024   26.467   7.2727   26.467   7.2727  ?   ?    49.797   7.3024  ?   ?       ?      ? 
1 1 1    9   12   39 o   18.067   5.0785   2.0191   2.7478   1.0885   3.6635   3.2159   4.1546   16.419   6.8081   19.715   7.5376 -3.296579 10.15705 
1 1 1    9   12   40 o   98.991   3.6173  100.592   6.8336   96.748   8.4200  108.010   11.697   96.843   4.3473  101.139   5.7827 -4.296211 7.234508 
1 1 1    9   12   41 o   22.776   5.1840   5.6979   2.8134   7.5481   3.7284   3.2515   4.2872   25.870   7.0256   19.682   7.6247 6.188019 10.36797 
1 1 1    9   12   42 o   27.126   5.6499   8.6449   3.3920   6.0049   4.8936   11.086   4.7059   23.427   8.3090   30.824   7.6580 -7.396683 11.29977 
1 1 1    9   12   43 o   27.154   6.5935   8.3984   3.5501   8.3984   3.5501  ?   ?    27.154   6.5935  ?   ?       ?      ? 
1 1 1    9   12   44 o   65.028   3.8601   47.018   4.7912   51.993   6.1812   39.529   7.5834   70.315   4.3954   59.741   6.3469 10.57466 7.720250 
1 1 1    9   12   45 o   55.028   4.1048   31.181   4.2555   27.439   5.1052   39.704   7.7036   50.550   5.0497   59.506   6.4729 -8.956520 8.209577 
1 1 1    9   12   46 o   45.699   4.3808   23.098   3.6828   22.418   4.4114   24.661   6.6900   45.616   4.8354   45.782   7.3064 -0.1657372 8.761525 
1 1 1    9   12   47 o   20.166   5.2112   4.3082   2.5081   3.9492   2.9237   5.3088   4.8805   18.776   6.4451   21.557   8.1906 -2.781195 10.42241 
1 1 1    9   12   48 o   16.027   7.0184   0.0000   0.0000  ?   ?    0.8047   4.2847  ?   ?    16.027   7.0184      ?      ? 
1 1 1    9   12   49 o   20.637   5.3719   4.8095   2.9717   2.7663   3.9093   7.6063   4.5738   17.413   7.1008   23.862   8.0627 -6.449057 10.74381 
1 1 1    9   12   50 o   16.777   4.8243   2.7226   2.3998   2.5879   2.8815   3.0277   4.3356   15.922   6.2338   17.631   7.3644 -1.709639 9.648620 
1 1 1    9   12   51 o   16.511   5.2720   1.0614   3.4980  -0.5263   6.6293   1.6740   4.1179   16.955   7.9230   16.066   6.9570 0.8893185 10.54392 
1 1 1    9   13    0 f  249.098   3.7482  621.882   26.382  621.882   26.382  621.882   26.382  249.098   5.3008  249.098   5.3008 -0.000000 0.000000 
1 1 1    9   13    1 o  335.399   4.5082  1127.79   30.240  1136.35   42.751  1119.21   42.780  336.677   6.3490  334.121   6.4019 2.555115 9.016317 
1 1 1    9   13    2 o  151.742   2.9791  230.471   9.0312  216.229   12.657  245.246   12.891  146.962   4.3061  156.521   4.1179 -9.558273 5.958141 
1 1 1    9   13    3 o  358.564   4.8301  1289.59   34.632  1260.51   48.950  1318.74   49.004  354.505   6.9039  362.624   6.7568 -8.118805 9.660190 
1 1 1    9   13    4 o  290.067   4.1459  843.270   24.050  832.078   33.975  854.510   34.050  288.134   5.8957  292.000   5.8304 -3.865204 8.291800 
1 1 1    9   13    5 o   59.932   2.7818   36.030   3.3130   30.988   4.6361   41.293   4.7362   55.634   4.1666   64.230   3.6869 -8.595898 5.563584 
1 1 1    9   13    6 o  486.229   6.2385  2380.22   60.559  2215.44   85.583  2545.46   85.704  469.263   9.1189  503.196   8.5160 -33.93231 12.47701 
1 1 1    9   13    7 o  135.688   2.8715  184.252   7.7892  176.708   10.885  192.168   11.150  132.842   4.0972  138.534   4.0245 -5.692627 5.743081 
1 1 1    9   13    8 o  131.371   3.5872  173.647   8.7521  174.788   10.589  171.186   15.547  132.112   4.0078  130.630   5.9506 1.482361 7.174420 
1 1 1    9   13    9 o  233.410   4.7918  574.809   20.454  624.497   25.032  474.978   35.482  249.591   5.0147  217.229   8.1670 32.36235 9.583698 
1 1 1    9   13   10 o  228.850   4.4849  530.017   19.189  537.750   23.404  514.161   33.515  231.589   5.0530  226.111   7.4112 5.478195 8.969829 
1 1 1    9   13   11 o  218.102   4.3451  479.333   17.744  482.646   21.629  472.513   31.033  219.412   4.9288  216.791   7.1572 2.621246 8.690187 
1 1 1    9   13   12 o   91.352   3.2933   86.039   5.0906   88.266   5.8549   79.141   10.305   93.902   3.1176   88.803   5.8020 5.098824 6.586516 
1 1 1    9   13   13 o   98.823   3.1419   97.284   5.4104   96.682   6.2579   99.066   10.767   98.273   3.1839   99.374   5.4175 -1.100594 6.283868 
1 1 1    9   13   14 o  161.340   3.6687  258.593   11.157  253.722   13.600  268.620   19.511  159.119   4.2734  163.561   5.9644 -4.442062 7.337313 
1 1 1    9   13   15 o  133.955   2.6147  180.736   6.8003  184.004   8.6783  175.536   10.946  135.561   3.2009  132.349   4.1352 3.212616 5.229322 
1 1 1    9   13   16 o  122.930   2.5493  152.186   6.0751  154.748   7.7315  148.051   9.8218  124.317   3.1096  121.543   4.0404 2.773903 5.098501 
1 1 1    9   13   17 o  184.456   2.9520  342.286   10.595  346.510   13.550  335.638   16.998  185.978   3.6429  182.933   4.6460 3.044937 5.903909 
1 1 1    9   13   18 o   75.564   2.8921   57.227   4.3690   57.298   6.2693   57.160   6.0920   75.608   4.1459   75.521   4.0333 0.8651733E-01 5.784141 
1 1 1    9   13   19 o  242.873   3.7297  592.280   18.108  614.114   25.632  570.524   25.586  247.359   5.1811  238.387   5.3664 8.972000 7.459369 
1 1 1    9   13   20 o  174.278   3.8012  301.855   12.659  315.619   21.543  294.595   15.646  177.179   6.0794  171.377   4.5648 5.801773 7.602357 
1 1 1    9   13   21 o  180.409   3.9570  330.267   13.513  317.016   22.963  337.286   16.713  177.465   6.4698  183.353   4.5577 -5.888702 7.914001 
1 1 1    9   13   22 o   66.434   5.7682   44.379   7.6641   44.379   7.6641  ?   ?    66.434   5.7682  ?   ?       ?      ? 
1 1 1    9   13   23 o  120.178   4.1531   0.0000   0.0000  ?   ?   144.871   9.9822  ?   ?   120.178   4.1531      ?      ? 
1 1 1    9   13   24 o  152.161   3.7747  235.605   10.888  223.639   18.389  242.064   13.511  149.013   6.1704  155.308   4.3499 -6.295044 7.549491 
1 1 1    9   13   25 o   99.777   3.4501  100.369   6.5821  101.017   8.2010   99.197   11.034  100.312   4.0877   99.242   5.5591 1.070473 6.900248 
1 1 1    9   13   26 o  157.605   3.7663  254.157   11.183  262.531   13.812  238.222   19.054  161.641   4.2726  153.570   6.2036 8.070938 7.532558 
1 1 1    9   13   27 f   29.914   5.0623   9.3330   2.9457   8.8874   3.7977   10.006   4.6672   29.057   6.6720   30.770   7.6153 -1.713291 10.12466 
1 1 1    9   13   28 o  108.823   3.4380  118.879   7.1439  117.585   8.8499  121.300   12.104  108.111   4.0930  109.535   5.5250 -1.424118 6.875904 
1 1 1    9   13   29 o   40.007   4.4816   16.533   3.3084   16.570   4.0850   16.463   5.6402   40.493   5.0440   39.522   7.4092 0.9718628 8.963129 
1 1 1    9   13   30 f  117.623   3.4911  138.885   7.8446  136.138   9.7044  144.065   13.325  116.163   4.1770  119.082   5.5950 -2.918518 6.982251 
1 1 1    9   13   31 o   63.139   3.5015   40.426   4.2649   40.402   5.3677   40.467   7.0238   63.232   4.2445   63.047   5.5703 0.1847191 7.003095 
1 1 1    9   13   32 o   45.438   3.9649   20.149   3.4770   17.775   4.2912   24.689   5.9328   41.790   5.1342   49.086   6.0433 -7.296291 7.929745 
1 1 1    9   13   33 o   60.161   4.3542   36.692   5.2391   36.692   5.2391  ?   ?    60.161   4.3542  ?   ?       ?      ? 
1 1 1    9   13   34 o   86.516   4.0543   75.877   7.0153   75.877   7.0153  ?   ?    86.516   4.0543  ?   ?       ?      ? 
1 1 1    9   13   35 o   55.197   4.4789   31.009   4.9444   31.009   4.9444  ?   ?    55.197   4.4789  ?   ?       ?      ? 
1 1 1    9   13   36 o   72.138   6.3881   54.134   9.2164   54.134   9.2164  ?   ?    72.138   6.3881  ?   ?       ?      ? 
1 1 1    9   13   37 o   32.100   9.3434   11.715   6.3593   11.715   6.3593  ?   ?    32.100   9.3434  ?   ?       ?      ? 
1 1 1    9   13   38 o   44.210   8.3913   21.931   7.1512   21.931   7.1512  ?   ?    44.210   8.3913  ?   ?       ?      ? 
1 1 1    9   13   39 o   54.802   4.6680   30.987   5.1163   30.987   5.1163  ?   ?    54.802   4.6680  ?   ?       ?      ? 
1 1 1    9   13   40 o   74.371   4.2513   57.003   6.3235   57.003   6.3235  ?   ?    74.371   4.2513  ?   ?       ?      ? 
1 1 1    9   13   41 o   15.910   4.7856   0.5893   2.6589  -0.0000   3.5940   1.3019   3.9520   14.919   6.4805   16.901   7.0434 -1.981352 9.571124 
1 1 1    9   13   42 o   36.401   7.4287   15.281   5.2210   15.281   5.2210  ?   ?    36.401   7.4287  ?   ?       ?      ? 
1 1 1    9   13   43 o   24.976   5.2445   7.3419   2.8120   7.8923   3.6720   6.5614   4.3728   26.115   6.9186   23.836   7.8836 2.278976 10.48890 
1 1 1    9   13   44 o   38.132   4.7595   15.462   3.4309   13.037   4.1994   20.331   5.9500   33.878   6.4306   42.387   7.0186 -8.509098 9.519082 
1 1 1    9   13   45 o   47.067   4.8384   27.529   3.8972   32.111   4.8475   19.156   6.5534   55.061   4.4020   39.073   8.6176 15.98839 9.676767 
1 1 1    9   13   46 o   22.896   5.4115   6.4377   2.9764   7.5846   3.8967   4.8315   4.6114   24.882   7.3368   20.909   7.9566 3.973120 10.82298 
1 1 1    9   13   47 o   23.861   5.4151   6.8640   2.9068   5.6079   3.7832   8.6741   4.5415   21.636   7.3328   26.087   7.9701 -4.451687 10.83017 
1 1 1    9   13   48 o   25.565   8.0922   0.0000   0.0000  ?   ?    8.7646   4.6289  ?   ?    25.565   8.0922      ?      ? 
1 1 1    9   13   49 o   18.877   4.8520   3.6798   2.3212   2.3446   2.8931   6.0922   3.8889   15.858   6.2367   21.896   7.4345 -6.037580 9.704082 
1 1 1    9   13   50 o   13.666   4.2313   0.5481   2.1817   0.5397   2.8763   0.5594   3.3478   13.280   5.7835   14.051   6.1780 -0.7702570 8.462619 
1 1 1    9   13   51 o   18.810   5.6601   3.7277   3.2931   4.8802   6.9771   3.3974   3.7353   20.157   8.8878   17.462   7.0109 2.694807 11.32018 
1 1 1    9   14    0 o   46.509   3.1398   22.232   4.0607   22.232   4.0607   22.232   4.0607   46.509   4.4404   46.509   4.4404 -0.000000 0.000000 
1 1 1    9   14    1 o  327.102   4.5329  1073.34   29.645  1104.82   41.942  1041.90   41.908  331.911   6.3182  322.293   6.5015 9.617950 9.065866 
1 1 1    9   14    2 o  324.471   4.3988  1056.22   28.529  1097.43   40.348  1015.03   40.345  330.820   6.0982  318.122   6.3412 12.69751 8.797626 
1 1 1    9   14    3 o  125.341   2.8428  157.423   7.1087  143.532   9.9862  171.693   10.122  119.725   4.1705  130.956   3.8645 -11.23144 5.685681 
1 1 1    9   14    4 o  213.129   3.4492  455.130   14.700  443.791   20.736  466.585   20.841  210.456   4.9264  215.801   4.8288 -5.345337 6.898341 
1 1 1    9   14    5 o  186.359   4.0092  348.647   14.013  349.360   17.084  347.180   24.495  186.742   4.5742  185.977   6.5856 0.7646332 8.018348 
1 1 1    9   14    6 o  309.275   5.3639  963.918   31.186  968.367   38.137  954.938   54.180  310.640   6.1384  307.911   8.7980 2.729706 10.72775 
1 1 1    9   14    7 o  247.704   4.5450  608.821   21.260  594.567   25.937  638.007   37.114  243.496   5.3259  251.913   7.3665 -8.416702 9.090087 
1 1 1    9   14    8 o  106.316   3.5967  117.582   7.0544  125.440   8.6360  101.823   12.229  111.914   3.8583  100.717   6.0712 11.19760 7.193432 
1 1 1    9   14    9 o  300.292   5.4110  925.275   30.263  959.433   37.019  856.462   52.544  309.167   5.9869  291.416   9.0152 17.75137 10.82210 
1 1 1    9   14   10 o  390.528   6.6358  1571.78   48.223  1633.49   58.998  1447.55   83.701  403.027   7.3194  378.029   11.071 24.99789 13.27152 
1 1 1    9   14   11 o  134.852   2.6706  184.027   7.0069  190.945   9.0227  173.515   11.122  138.104   3.2666  131.600   4.2257 6.504532 5.341117 
1 1 1    9   14   12 o  192.184   3.3105  370.333   12.720  380.965   17.974  359.665   18.005  194.955   4.6097  189.413   4.7528 5.542511 6.621085 
1 1 1    9   14   13 o  318.724   4.4367  1020.57   28.281  1027.02   39.944  1014.09   40.047  319.741   6.2463  317.708   6.3024 2.032501 8.873393 
1 1 1    9   14   14 o  274.321   4.8290  745.731   25.165  722.181   30.843  792.629   43.526  268.173   5.7506  280.469   7.7595 -12.29578 9.658073 
1 1 1    9   14   15 f  146.305   3.5898  215.019   10.001  214.058   16.950  215.532   12.387  145.975   5.8056  146.634   4.2237 -0.6582642 7.179514 
1 1 1    9   14   16 o  128.042   2.7549  163.909   7.0378  159.143   9.5719  169.517   10.384  126.027   3.7975  130.056   3.9920 -4.028931 5.509735 
1 1 1    9   14   17 o  193.745   2.9684  374.691   11.201  369.465   14.252  383.134   18.115  192.036   3.7108  195.454   4.6341 -3.418259 5.936791 
1 1 1    9   14   18 o  132.088   2.7607  174.455   7.2803  168.814   9.9484  180.959   10.682  129.799   3.8323  134.376   3.9748 -4.577728 5.521352 
1 1 1    9   14   19 o  210.256   4.1508  441.280   16.590  453.901   28.443  434.772   20.424  212.363   6.6968  208.150   4.9060 4.212250 8.301604 
1 1 1    9   14   20 o   95.089   3.5787   91.120   6.5176   89.591   10.872   91.977   8.1431   94.408   5.7580   95.770   4.2514 -1.361382 7.157437 
1 1 1    9   14   21 o  200.084   4.0471  399.597   15.403  411.824   26.382  393.273   18.973  202.230   6.5228  197.939   4.7925 4.291214 8.094135 
1 1 1    9   14   22 o  125.713   6.1084  159.070   15.358  159.070   15.358  ?   ?   125.713   6.1084  ?   ?       ?      ? 
1 1 1    9   14   23 o  157.583   3.7377  247.385   11.200  242.601   13.780  256.701   19.228  155.477   4.4314  159.689   6.0204 -4.212143 7.475449 
1 1 1    9   14   24 o  103.071   3.4660  106.260   6.8617  104.919   8.5573  108.674   11.484  102.237   4.1850  103.905   5.5261 -1.668045 6.931948 
1 1 1    9   14   25 o  113.180   3.4962  130.180   7.4948  133.027   9.2778  124.833   12.715  115.098   4.0304  111.263   5.7140 3.834381 6.992429 
1 1 1    9   14   26 o   84.763   3.4022   71.504   5.5352   69.531   6.8734   75.145   9.3363   83.189   4.1312   86.338   5.4068 -3.148972 6.804468 
1 1 1    9   14   27 o  148.255   3.7300  223.964   10.466  228.719   12.947  214.996   17.781  150.776   4.2934  145.734   6.1006 5.041779 7.459931 
1 1 1    9   14   28 f  146.871   3.6861  218.862   10.267  220.735   12.686  215.305   17.483  148.037   4.2846  145.704   5.9994 2.333405 7.372295 
1 1 1    9   14   29 o   66.650   3.4759   45.223   4.4752   46.141   5.6740   43.713   7.2797   67.651   4.1936   65.648   5.5445 2.002892 6.951777 
1 1 1    9   14   30 o   34.418   4.4441   11.929   2.9565   9.4158   3.8440   15.568   4.6261   29.757   6.6307   39.078   5.9191 -9.320696 8.888234 
1 1 1    9   14   31 o   94.060   3.6125   93.871   6.3000  102.228   7.8082   78.284   10.664  100.641   3.8793   87.479   6.0951 13.16134 7.224911 
1 1 1    9   14   32 f   39.530   5.1000   15.919   4.0320   15.919   4.0320  ?   ?    39.530   5.1000  ?   ?       ?      ? 
1 1 1    9   14   33 o   62.434   4.2280   39.516   5.2795   39.516   5.2795  ?   ?    62.434   4.2280  ?   ?       ?      ? 
1 1 1    9   14   34 o   40.704   5.1468   16.945   4.1899   16.945   4.1899  ?   ?    40.704   5.1468  ?   ?       ?      ? 
1 1 1    9   14   35 o   15.968   4.7362   0.3976   2.4723  -0.3597   3.0923   1.7393   4.1161   13.809   6.0049   18.128   7.3258 -4.318641 9.472353 
1 1 1    9   14   36 o   86.353   6.3858   77.884   11.029   77.884   11.029  ?   ?    86.353   6.3858  ?   ?       ?      ? 
1 1 1    9   14   37 o   39.832   8.9124   17.995   6.9212   17.995   6.9212  ?   ?    39.832   8.9124  ?   ?       ?      ? 
1 1 1    9   14   38 o   38.886   5.8258   15.848   4.5308   15.848   4.5308  ?   ?    38.886   5.8258  ?   ?       ?      ? 
1 1 1    9   14   39 o   13.713   5.9765  -0.2530   3.0766  -0.2530   3.0766  ?   ?    13.713   5.9765  ?   ?       ?      ? 
1 1 1    9   14   40 o   75.765   4.2552   59.226   6.4479   59.226   6.4479  ?   ?    75.765   4.2552  ?   ?       ?      ? 
1 1 1    9   14   41 o   19.054   6.8460   3.6086   3.3316   3.6086   3.3316  ?   ?    19.054   6.8460  ?   ?       ?      ? 
1 1 1    9   14   42 o   39.265   7.0281   17.511   5.3196   17.511   5.3196  ?   ?    39.265   7.0281  ?   ?       ?      ? 
1 1 1    9   14   43 o   15.517   4.8305   0.1670   2.6466   0.3278   3.0927  -0.2729   5.1157   14.108   6.0679   16.927   7.5177 -2.818956 9.661040 
1 1 1    9   14   44 o   17.577   5.0136   1.7871   2.9776   4.3981   3.7835  -2.4613   4.8262   20.267   7.2941   14.888   6.8805 5.379015 10.02724 
1 1 1    9   14   45 o   26.671   5.3513   8.8252   3.4576   13.815   4.6652   2.7437   5.1503   34.109   7.0759   19.234   8.0297 14.87466 10.70257 
1 1 1    9   14   46 o   37.607   4.7096   15.944   3.3459   14.405   4.1625   18.754   5.6243   35.892   5.7987   39.322   7.4228 -3.429569 9.419268 
1 1 1    9   14   47 o   18.204   5.3421   2.3798   3.4192  -2.9615   6.1940   4.7208   4.1006   16.098   7.5527   20.309   7.5569 -4.211323 10.68411 
1 1 1    9   14   48 o   24.258   5.2273   7.2281   2.6693   6.0070   3.3051   9.5187   4.5268   21.891   6.8219   26.624   7.9221 -4.733006 10.45454 
1 1 1    9   14   49 o   9.4954   3.2910  -3.8118   1.8289  -3.8697   2.1770  -3.6730   3.3718   8.0391   3.9486   10.952   5.2661 -2.912626 6.582080 
1 1 1    9   14   50 o   12.941   4.4934  -4.2893   3.0013  -4.3276   6.7185  -4.2798   3.3546   15.369   7.4007   10.514   5.0981 4.854549 8.986699 
1 1 1    9   15    0 o  204.772   4.8501  421.642   28.022  421.642   28.022  421.642   28.022  204.772   6.8590  204.772   6.8590 -0.000000 0.000000 
1 1 1    9   15    1 o  139.357   4.2380  194.822   11.792  210.301   16.861  180.001   16.499  144.787   5.8225  133.926   6.1597 10.86102 8.476072 
1 1 1    9   15    2 o  202.485   4.7997  411.805   19.437  410.727   27.500  412.881   27.477  202.219   6.7995  202.751   6.7761 -0.5326996 9.599368 
1 1 1    9   15    3 o  135.895   4.1890  185.368   11.381  188.977   16.002  181.673   16.191  137.242   5.8297  134.549   6.0170 2.692566 8.377910 
1 1 1    9   15    4 o  217.279   4.9747  474.528   21.613  485.718   30.532  463.289   30.599  219.861   6.9434  214.697   7.1260 5.163834 9.949436 
1 1 1    9   15    5 o  341.270   6.6519  1175.23   45.400  1183.52   64.107  1166.89   64.306  342.493   9.3588  340.047   9.4555 2.446625 13.30387 
1 1 1    9   15    6 o  228.510   5.1319  525.720   23.411  560.972   33.060  490.261   33.157  236.248   6.9968  220.772   7.5093 15.47591 10.26378 
1 1 1    9   15    7 o  132.659   4.1537  176.837   10.984  194.971   15.638  159.175   15.433  139.402   5.6088  125.917   6.1281 13.48525 8.307364 
1 1 1    9   15    8 o  152.716   4.3410  234.688   13.227  249.340   18.520  219.431   18.898  157.618   5.8748  147.813   6.3925 9.804718 8.682055 
1 1 1    9   15    9 o  361.609   6.1056  1326.41   41.508  1292.84   71.775  1343.27   50.879  357.652   10.034  365.567   6.9590 -7.915009 12.21116 
1 1 1    9   15   10 o   95.042   3.9882   0.0000   0.0000  ?   ?    90.486   7.5809  ?   ?    95.042   3.9882      ?      ? 
1 1 1    9   15   11 o  131.899   3.6076  173.850   9.0254  176.494   15.499  172.494   11.102  132.594   5.8447  131.204   4.2307 1.390137 7.215221 
1 1 1    9   15   12 o  159.769   3.7665  255.173   11.399  259.154   19.629  253.147   14.002  160.620   6.1105  158.919   4.4054 1.700287 7.532949 
1 1 1    9   15   13 o  253.318   4.7773  654.077   22.747  619.779   39.060  671.679   27.982  247.958   7.8764  258.677   5.4086 -10.71945 9.554625 
1 1 1    9   15   14 o   71.021   3.9227   50.883   5.5280   58.440   7.8410   43.415   7.7947   76.309   5.1377   65.733   5.9290 10.57610 7.845322 
1 1 1    9   15   15 o  168.329   3.7731  283.578   11.973  281.849   14.640  287.069   20.803  167.665   4.3659  168.993   6.1551 -1.328033 7.546275 
1 1 1    9   15   16 o  149.977   2.9997  225.515   8.9890  226.353   12.456  224.604   12.985  150.276   4.1444  149.678   4.3377 0.5982666 5.999346 
1 1 1    9   15   17 o  137.030   2.5984  185.565   6.9070  178.128   8.6820  198.386   11.400  133.368   3.2549  140.692   4.0513 -7.323822 5.196856 
1 1 1    9   15   18 f  129.199   3.1395  171.140   6.4046  173.586   7.1576  161.314   14.345  131.682   2.7178  126.717   5.6604 4.964920 6.279019 
1 1 1    9   15   19 o  297.247   5.2531  897.494   29.398  910.480   36.103  871.942   50.645  300.901   5.9991  293.594   8.6249 7.307098 10.50614 
1 1 1    9   15   20 o  123.805   3.5198  154.780   8.2657  156.742   10.221  151.072   14.051  125.026   4.0877  122.584   5.7312 2.442863 7.039611 
1 1 1    9   15   21 o  121.885   4.1594  149.005   10.139  149.005   10.139  ?   ?   121.885   4.1594  ?   ?       ?      ? 
1 1 1    9   15   22 o  139.341   4.3509  196.046   12.085  186.701   17.548  204.479   16.668  136.127   6.4453  142.555   5.8463 -6.428345 8.701774 
1 1 1    9   15   23 o   91.511   2.9955   84.019   5.4814   82.180   7.6664   85.942   7.8402   90.487   4.2362   92.535   4.2363 -2.048454 5.991001 
1 1 1    9   15   24 o   85.900   2.9956   74.145   5.1437   75.077   7.1873   73.167   7.3647   86.460   4.1564   85.339   4.3149 1.120972 5.991189 
1 1 1    9   15   25 o   43.744   4.7521   21.071   3.7071   24.146   4.6420   15.657   6.1595   48.991   4.7376   38.497   8.2391 10.49360 9.504105 
1 1 1    9   15   26 f   62.202   3.7134   38.597   4.4449   37.514   5.5384   40.557   7.4511   61.055   4.5355   63.348   5.8810 -2.292603 7.426816 
1 1 1    9   15   27 o   83.564   3.4532   69.325   5.6195   65.754   7.0952   75.334   9.2047   80.796   4.3908   86.333   5.3309 -5.537811 6.906349 
1 1 1    9   15   28 o  124.593   3.5368  154.034   8.4292  147.465   10.391  166.671   14.413  120.955   4.2956  128.231   5.6201 -7.275658 7.073700 
1 1 1    9   15   29 o  105.978   3.4757  112.553   7.0326  109.836   8.6854  117.725   11.984  104.329   4.1625  107.628   5.5672 -3.299271 6.951326 
1 1 1    9   15   30 o  197.894   4.0062  392.169   15.108  377.141   18.564  421.638   25.997  192.889   4.8122  202.898   6.4065 -10.00916 8.012497 
1 1 1    9   15   31 o   60.501   3.6765   37.809   4.3090   39.640   5.5344   34.990   6.8666   62.540   4.4247   58.463   5.8726 4.077435 7.352927 
1 1 1    9   15   32 o   70.219   4.3769   49.995   6.1468   49.995   6.1468  ?   ?    70.219   4.3769  ?   ?       ?      ? 
1 1 1    9   15   33 o   21.620   7.3193   4.6143   3.7693   4.6143   3.7693  ?   ?    21.620   7.3193  ?   ?       ?      ? 
1 1 1    9   15   34 o   57.086   4.0409   35.342   4.3176   40.521   5.5133   27.129   6.9430   63.124   4.3670   51.048   6.8004 12.07576 8.081872 
1 1 1    9   15   35 o   27.723   5.1894   8.3574   2.9169   8.0117   3.9755   8.7604   4.2930   27.132   7.2038   28.315   7.4714 -1.182585 10.37872 
1 1 1    9   15   36 f   73.103   4.3609   55.458   6.3491   60.853   9.5252   51.144   8.5172   76.236   6.2471   69.971   6.0863 6.265564 8.721778 
1 1 1    9   15   37 o   45.017   8.5030   22.759   7.3762   22.759   7.3762  ?   ?    45.017   8.5030  ?   ?       ?      ? 
1 1 1    9   15   38 o   46.239   5.2641   22.232   4.8681   22.232   4.8681  ?   ?    46.239   5.2641  ?   ?       ?      ? 
1 1 1    9   15   39 o   82.896   4.3553   70.926   7.2208   70.926   7.2208  ?   ?    82.896   4.3553  ?   ?       ?      ? 
1 1 1    9   15   40 o   25.352   7.4775   7.3101   4.0470   7.3101   4.0470  ?   ?    25.352   7.4775  ?   ?       ?      ? 
1 1 1    9   15   41 o   74.144   4.6110   57.583   6.8375   57.583   6.8375  ?   ?    74.144   4.6110  ?   ?       ?      ? 
1 1 1    9   15   42 o   21.332   8.2434   4.3541   5.0047   4.3541   5.0047  ?   ?    21.332   8.2434  ?   ?       ?      ? 
1 1 1    9   15   43 o   34.720   9.5669   15.552   6.8523   15.552   6.8523  ?   ?    34.720   9.5669  ?   ?       ?      ? 
1 1 1    9   15   44 o   67.270   4.6923   48.197   6.3130   48.197   6.3130  ?   ?    67.270   4.6923  ?   ?       ?      ? 
1 1 1    9   15   45 o   20.667   5.6225   4.5752   3.2755   5.0397   4.3812   3.9864   4.9322   21.129   7.8212   20.205   8.0794 0.9242115 11.24495 
1 1 1    9   15   46 o   21.629   5.4387   5.3027   2.8934   4.3803   3.6590   6.8420   4.7267   19.795   7.1683   23.463   8.1813 -3.667795 10.87740 
1 1 1    9   15   47 o   30.132   6.4507   9.8396   4.1837   22.844   7.9505   4.8594   4.9200   39.631   10.020   20.633   8.1272 18.99742 12.90130 
1 1 1    9   15   48 o   17.810   4.8147   3.1343   2.5893   5.2269   3.4106   0.2872   3.9781   20.612   6.9624   15.008   6.6521 5.604251 9.629354 
1 1 1    9   15   49 o   34.600   4.8649   14.638   3.1907   12.086   4.0545   18.791   5.1712   30.820   6.7621   38.380   6.9960 -7.560524 9.729828 
1 1 1    9   15   50 o   24.730   9.5386   10.005   6.6943   10.005   6.6943  ?   ?    24.730   9.5386  ?   ?       ?      ? 
1 1 1    9   16    0 f  268.202   5.6432  723.609   42.725  723.609   42.725  723.609   42.725  268.202   7.9807  268.202   7.9807 -0.000000 0.000000 
1 1 1    9   16    1 o  161.789   4.4347  262.828   14.342  274.445   20.397  251.468   20.170  165.336   6.1685  158.243   6.3731 7.093521 8.869387 
1 1 1    9   16    2 o  112.717   4.0899  127.520   9.2178  128.829   12.933  126.170   13.141  113.310   5.7070  112.124   5.8601 1.185631 8.179851 
1 1 1    9   16    3 o  230.666   5.1557  535.034   23.784  534.858   33.541  535.211   33.732  230.631   7.2715  230.700   7.3109 -0.6918335E-01 10.31136 
1 1 1    9   16    4 o  255.880   5.4454  658.856   27.841  621.433   39.108  697.310   39.643  248.477   7.8695  263.282   7.5287 -14.80490 10.89081 
1 1 1    9   16    5 o   42.474   4.7330   19.874   3.5443   14.663   6.0220   22.635   4.3840   37.426   8.2663   47.523   4.6125 -10.09736 9.466087 
1 1 1    9   16    6 o  116.695   4.1510   0.0000   0.0000  ?   ?   136.425   9.6879  ?   ?   116.695   4.1510      ?      ? 
1 1 1    9   16    7 o  365.270   7.0041   0.0000   0.0000  ?   ?   1341.22   51.168  ?   ?   365.270   7.0041      ?      ? 
1 1 1    9   16    8 o  258.676   5.5355   0.0000   0.0000  ?   ?   671.368   28.638  ?   ?   258.676   5.5355      ?      ? 
1 1 1    9   16    9 o  177.799   3.9868  316.574   13.336  319.291   23.242  315.240   16.283  178.259   6.5193  177.339   4.5909 0.9202118 7.973567 
1 1 1    9   16   10 o   78.693   4.0208   0.0000   0.0000  ?   ?    62.046   6.3282  ?   ?    78.693   4.0208      ?      ? 
1 1 1    9   16   11 o  299.566   6.1321   0.0000   0.0000  ?   ?   901.669   36.739  ?   ?   299.566   6.1321      ?      ? 
1 1 1    9   16   12 o  114.789   2.8664  132.141   6.5764  135.534   9.2167  128.622   9.3864  116.297   3.9626  113.282   4.1430 3.015411 5.732890 
1 1 1    9   16   13 o   78.875   3.3588   66.352   4.5087   70.493   5.2550   54.798   8.7773   83.904   3.1316   73.847   5.9429 10.05714 6.717500 
1 1 1    9   16   14 o  281.486   4.6810  797.979   22.864  798.894   26.443  795.268   45.512  282.224   4.6847  280.748   8.1055 1.476532 9.361938 
1 1 1    9   16   15 o  242.989   4.4216  582.741   20.414  560.251   24.988  627.876   35.399  236.250   5.2885  249.728   7.0876 -13.47794 8.843204 
1 1 1    9   16   16 o  250.045   4.5979  631.542   21.602  636.821   26.431  620.921   37.491  251.878   5.2467  248.213   7.5522 3.664688 9.195888 
1 1 1    9   16   17 o  179.741   3.8792  320.549   13.337  311.432   16.486  337.814   22.688  176.194   4.6785  183.287   6.1892 -7.093185 7.758471 
1 1 1    9   16   18 o  197.256   3.8289  394.670   13.048  398.503   15.088  383.306   25.980  199.403   3.7834  195.109   6.6579 4.293900 7.657752 
1 1 1    9   16   19 o  115.456   3.1034  130.846   5.6808  129.054   6.3125  138.476   13.028  113.531   2.7801  117.381   5.5495 -3.850807 6.206896 
1 1 1    9   16   20 o  154.493   4.0180  240.859   11.371  242.146   13.608  237.880   20.703  155.353   4.3795  153.632   6.7377 1.721100 8.036016 
1 1 1    9   16   21 o  138.836   4.4700  193.451   12.383  184.471   16.823  204.067   18.292  135.349   6.2148  142.322   6.4264 -6.973053 8.939931 
1 1 1    9   16   22 o   52.563   3.8368   28.963   3.7998   32.003   4.8009   23.867   6.2168   56.470   4.2509   48.656   6.3885 7.813076 7.673537 
1 1 1    9   16   23 o  177.271   3.2446  315.776   11.502  308.172   16.126  323.650   16.409  175.096   4.6050  179.445   4.5721 -4.349823 6.489258 
1 1 1    9   16   24 o  133.512   3.0425  179.029   8.1184  169.766   11.347  188.744   11.620  129.966   4.3653  137.058   4.2392 -7.091934 6.084985 
1 1 1    9   16   25 o  161.329   3.6929  259.999   11.371  254.616   14.047  270.233   19.370  159.111   4.4141  163.546   5.9218 -4.434433 7.385890 
1 1 1    9   16   26 o   87.876   3.3364   76.015   5.6836   70.890   7.1036   85.132   9.4745   83.925   4.2321   91.826   5.1589 -7.901535 6.672738 
1 1 1    9   16   27 o  187.457   4.0300  353.804   14.374  348.738   17.725  363.538   24.569  185.879   4.7678  189.034   6.4986 -3.154739 8.059959 
1 1 1    9   16   28 f   73.427   3.5096   53.592   4.9764   50.981   6.2050   58.300   8.3310   71.065   4.3657   75.789   5.4962 -4.723190 7.019126 
1 1 1    9   16   29 o  101.685   3.4645  102.505   6.7755   96.820   8.3908  113.156   11.486   97.885   4.2860  105.485   5.4445 -7.600281 6.929084 
1 1 1    9   16   30 o   36.021   4.9183   13.475   3.3784   11.633   4.3908   16.148   5.2893   33.029   6.8741   39.014   7.0359 -5.984703 9.836525 
1 1 1    9   16   31 o   49.733   5.0298   25.187   5.0030   25.187   5.0030  ?   ?    49.733   5.0298  ?   ?       ?      ? 
1 1 1    9   16   32 o   78.144   4.2706   61.943   6.6744   61.943   6.6744  ?   ?    78.144   4.2706  ?   ?       ?      ? 
1 1 1    9   16   33 o   31.436   4.9427   10.771   3.0386   12.664   4.2316   8.7550   4.3660   34.485   6.3754   28.388   7.5549 6.096844 9.885481 
1 1 1    9   16   34 o   46.209   4.1578   21.259   3.7731   17.665   4.8265   26.907   6.0506   41.377   5.8323   51.041   5.9273 -9.663795 8.315576 
1 1 1    9   16   35 o   45.632   4.9386   20.664   4.3428   27.038   7.4697   17.409   5.3377   50.494   7.3966   40.770   6.5460 9.724281 9.877229 
1 1 1    9   16   36 o   22.808   5.6747   2.8420   3.0354   10.277   6.1439   0.4414   3.4912   30.189   9.2797   15.428   6.5341 14.76092 11.34935 
1 1 1    9   16   37 o   62.572   3.8493   41.509   4.6120   43.619   5.8436   38.024   7.5101   65.123   4.4866   60.022   6.2562 5.101166 7.698698 
1 1 1    9   16   38 o   26.128   7.5258   7.6636   4.1470   7.6636   4.1470  ?   ?    26.128   7.5258  ?   ?       ?      ? 
1 1 1    9   16   39 o   18.566   8.1717  -0.2215   5.8695  -0.2215   5.8695  ?   ?    18.566   8.1717  ?   ?       ?      ? 
1 1 1    9   16   40 o   19.337   7.9947   2.2699   5.0286   2.2699   5.0286  ?   ?    19.337   7.9947  ?   ?       ?      ? 
1 1 1    9   16   41 o   33.678   8.6873   13.754   5.8881   13.754   5.8881  ?   ?    33.678   8.6873  ?   ?       ?      ? 
1 1 1    9   16   42 f   39.462   6.4586   17.268   5.0974   17.268   5.0974  ?   ?    39.462   6.4586  ?   ?       ?      ? 
1 1 1    9   16   43 o   15.734   6.7318   0.7469   3.7716   0.7469   3.7716  ?   ?    15.734   6.7318  ?   ?       ?      ? 
1 1 1    9   16   44 f   24.519   7.6649   7.3172   4.1680   7.3172   4.1680  ?   ?    24.519   7.6649  ?   ?       ?      ? 
1 1 1    9   16   45 o   56.635   5.0947   34.987   5.7707   34.987   5.7707  ?   ?    56.635   5.0947  ?   ?       ?      ? 
1 1 1    9   16   46 o   27.197   7.4774   9.2498   4.1916   9.2498   4.1916  ?   ?    27.197   7.4774  ?   ?       ?      ? 
1 1 1    9   16   47 o   24.553   5.2559   8.1589   2.9843   10.117   3.8054   5.0313   4.8099   28.566   6.7579   20.540   8.0516 8.025957 10.51177 
1 1 1    9   16   48 o   18.397   5.1124   3.5907   2.7309   3.1648   3.6306   4.1456   4.1443   17.620   6.9685   19.173   7.4823 -1.552691 10.22474 
1 1 1    9   16   49 o   13.774   6.2112  -0.1863   3.6182  -0.1863   3.6182  ?   ?    13.774   6.2112  ?   ?       ?      ? 
1 1 1    9   16   50 o   27.123   9.9202   13.116   7.0229   13.116   7.0229  ?   ?    27.123   9.9202  ?   ?       ?      ? 
1 1 1    9   17    0 o   9.3985   4.5050  -1.4602   3.4268  -1.4602   3.4268  -1.4602   3.4268   9.3985   6.3710   9.3985   6.3710 -0.000000 0.000000 
1 1 1    9   17    1 o  257.717   5.4436  668.454   28.050  687.766   39.720  649.242   39.618  261.452   7.5960  253.982   7.7993 7.469803 10.88710 
1 1 1    9   17    2 o  178.803   4.4965  321.089   16.079  319.760   22.787  322.406   22.692  178.431   6.3854  179.174   6.3325 -0.7432098 8.992940 
1 1 1    9   17    3 o  105.033   3.8957  110.719   8.1606  121.793   11.661  100.093   11.424  110.195   5.2913   99.872   5.7192 10.32309 7.791473 
1 1 1    9   17    4 o  218.852   4.9574  481.526   21.698  478.838   30.791  484.177   30.580  218.238   7.0545  219.466   6.9668 -1.227661 9.914806 
1 1 1    9   17    5 o   58.916   4.1646   34.859   4.9045   34.233   7.0145   35.458   6.8601   58.394   6.0062   59.438   5.7708 -1.044456 8.329254 
1 1 1    9   17    6 o  130.663   4.1082  171.859   10.693  154.696   15.150  188.897   15.095  124.118   6.1032  137.207   5.5008 -13.08930 8.216311 
1 1 1    9   17    7 o  133.012   4.1781  177.279   11.115  177.279   11.115  ?   ?   133.012   4.1781  ?   ?       ?      ? 
1 1 1    9   17    8 o  143.785   3.6145  210.992   9.8450  219.311   12.247  195.799   16.551  147.938   4.1393  139.632   5.9267 8.306793 7.229071 
1 1 1    9   17    9 o   73.995   4.0385   55.319   5.9395   50.017   8.5906   60.175   8.2209   70.557   6.0877   77.434   5.3084 -6.877213 8.077074 
1 1 1    9   17   10 o  192.896   3.7379  368.317   12.654  362.856   14.662  384.257   25.049  190.300   3.8523  195.492   6.4067 -5.191864 7.475739 
1 1 1    9   17   11 o   71.281   3.4982   51.460   4.7900   52.780   6.0333   49.209   7.8782   72.564   4.1572   69.998   5.6275 2.566353 6.996493 
1 1 1    9   17   12 o   89.219   3.4622   81.888   5.8493   86.797   7.3188   73.208   9.7318   93.066   3.9320   85.372   5.6996 7.694565 6.924361 
1 1 1    9   17   13 o  246.536   4.5414  604.380   21.286  589.763   26.154  633.059   36.635  242.372   5.3955  250.700   7.3065 -8.328049 9.082718 
1 1 1    9   17   14 o  111.127   3.5009  126.121   7.3648  131.224   9.1583  116.781   12.390  114.429   4.0017  107.825   5.7455 6.604385 7.001772 
1 1 1    9   17   15 o  102.055   3.2090  105.107   5.7318  105.820   6.6669  103.088   11.223  102.794   3.2428  101.316   5.5384 1.477432 6.417947 
1 1 1    9   17   16 o  174.655   3.8154  302.351   12.582  294.525   15.341  318.438   21.994  171.363   4.4760  177.946   6.1801 -6.582672 7.630753 
1 1 1    9   17   17 o  135.143   2.6879  182.826   7.0616  182.101   8.9783  184.002   11.434  134.827   3.3296  135.458   4.2206 -0.6304779 5.375844 
1 1 1    9   17   18 f  182.852   2.9386  334.102   10.491  329.885   13.409  340.753   16.842  181.424   3.6956  184.280   4.5698 -2.855392 5.877124 
1 1 1    9   17   19 o   42.461   3.1574   18.147   2.4951   18.246   3.0237   17.937   4.4172   42.669   3.5432   42.252   5.2271 0.4162216 6.314819 
1 1 1    9   17   20 o   23.912   6.0098   2.5188   1.2045   2.3870   1.2152   9.8822   9.0845   15.151   3.9646   32.673   11.347 -17.52231 12.01964 
1 1 1    9   17   21 o  157.093   3.8361  248.480   11.362  247.419   19.651  249.013   13.925  156.689   6.2706  157.498   4.4207 -0.8093109 7.672272 
1 1 1    9   17   22 o  190.045   4.0564  369.371   14.547  380.999   17.990  347.404   24.727  194.692   4.6201  185.398   6.6686 9.294479 8.112718 
1 1 1    9   17   23 o  121.844   2.9840  149.018   7.2564  136.088   10.098  162.822   10.434  116.368   4.3390  127.320   4.0975 -10.95207 5.967935 
1 1 1    9   17   24 o  179.400   3.2613  323.973   11.671  294.095   16.359  354.940   16.654  170.930   4.7853  187.869   4.4324 -16.93855 6.522683 
1 1 1    9   17   25 o  116.046   3.4486  133.614   7.7077  128.088   9.5876  143.712   12.960  112.823   4.2490  119.270   5.4331 -6.447029 6.897262 
1 1 1    9   17   26 o   19.529   4.5531   3.3039   2.3470   6.0575   3.1127  -0.3244   3.5730   23.993   6.3762   15.065   6.5013 8.928442 9.106161 
1 1 1    9   17   27 o   42.683   4.8954   21.852   3.5624   27.442   4.4467   11.835   5.9524   52.162   4.2624   33.204   8.8143 18.95790 9.790777 
1 1 1    9   17   28 o   20.915   5.1474   4.0904   2.5548   4.3343   3.1278   3.6016   4.4286   20.765   6.6600   21.065   7.8503 -0.2999249 10.29479 
1 1 1    9   17   29 o   92.320   3.5561   86.618   6.3473   86.823   8.0207   86.274   10.383   92.649   4.3285   91.991   5.6433 0.6577759 7.112164 
1 1 1    9   17   30 o   32.307   9.5203   11.357   6.5631   11.357   6.5631  ?   ?    32.307   9.5203  ?   ?       ?      ? 
1 1 1    9   17   31 o   38.817   5.9372   15.464   4.6093   15.464   4.6093  ?   ?    38.817   5.9372  ?   ?       ?      ? 
1 1 1    9   17   32 o   31.737   7.0263   10.877   4.3414   10.877   4.3414  ?   ?    31.737   7.0263  ?   ?       ?      ? 
1 1 1    9   17   33 o   44.541   3.9215   20.194   3.4612   19.030   4.5458   21.801   5.3391   43.085   5.2753   45.997   5.8037 -2.912251 7.842932 
1 1 1    9   17   34 o   42.929   5.2474   18.830   4.2385   23.050   7.2708   16.659   5.2165   45.893   8.2188   39.965   6.5263 5.928371 10.49481 
1 1 1    9   17   35 o   36.586   5.8270   14.289   3.9504   17.182   7.0171   12.947   4.7797   38.821   9.1722   34.351   7.1893 4.470802 11.65403 
1 1 1    9   17   36 o   62.901   4.7457   42.572   5.8388   38.441   8.9490   45.635   7.7046   59.761   7.4874   66.040   5.8333 -6.279125 9.491430 
1 1 1    9   17   37 o   38.677   5.4003   17.077   3.9795   13.704   6.2337   19.397   5.1700   34.426   8.9661   42.928   6.0218 -8.501949 10.80061 
1 1 1    9   17   38 o   22.387   5.6518   4.3820   3.3529   8.1522   5.0640   1.4390   4.4741   26.792   8.4623   17.981   7.4940 8.811079 11.30354 
1 1 1    9   17   39 o   55.443   6.7231   33.440   7.4551   33.440   7.4551  ?   ?    55.443   6.7231  ?   ?       ?      ? 
1 1 1    9   17   40 o   57.436   4.9544   34.794   5.6912   34.794   5.6912  ?   ?    57.436   4.9544  ?   ?       ?      ? 
1 1 1    9   17   41 o   29.194   7.4435   9.9698   4.3602   9.9698   4.3602  ?   ?    29.194   7.4435  ?   ?       ?      ? 
1 1 1    9   17   42 o   33.164   6.9892   12.767   4.4907   12.767   4.4907  ?   ?    33.164   6.9892  ?   ?       ?      ? 
1 1 1    9   17   43 o   37.800   8.6165   17.825   6.3714   17.825   6.3714  ?   ?    37.800   8.6165  ?   ?       ?      ? 
1 1 1    9   17   44 o   38.701   6.0531   16.794   4.6851   16.794   4.6851  ?   ?    38.701   6.0531  ?   ?       ?      ? 
1 1 1    9   17   45 f   28.421   7.7498   10.138   4.5254   10.138   4.5254  ?   ?    28.421   7.7498  ?   ?       ?      ? 
1 1 1    9   17   46 o   46.381   9.2137   29.081   8.2433   29.081   8.2433  ?   ?    46.381   9.2137  ?   ?       ?      ? 
1 1 1    9   17   47 f   25.895   7.1880   8.5849   3.8520   8.5849   3.8520  ?   ?    25.895   7.1880  ?   ?       ?      ? 
1 1 1    9   17   48 o   21.663   5.7154   6.2256   3.2408   5.5479   4.0931   7.3641   5.3054   20.628   7.5707   22.697   8.5644 -2.069088 11.43082 
1 1 1    9   17   49 o   24.924   7.1339   8.2194   3.7380   8.2194   3.7380  ?   ?    24.924   7.1339  ?   ?       ?      ? 
1 1 1    9   18    0 o  344.436   6.6737  1195.05   64.908  1195.05   64.908  1195.05   64.908  344.436   9.4380  344.436   9.4380 -0.000000 0.000000 
1 1 1    9   18    1 o  145.311   4.1821  212.004   12.150  219.055   17.247  205.056   17.119  147.717   5.8379  142.904   5.9898 4.812759 8.364111 
1 1 1    9   18    2 o  313.229   6.2256  989.913   39.001  990.158   55.206  989.669   55.105  313.266   8.8114  313.193   8.7974 0.7290649E-01 12.45130 
1 1 1    9   18    3 o   86.367   3.8942   74.930   6.7200   72.528   9.6141   77.224   9.3966   85.004   5.6550   87.730   5.3554 -2.725250 7.788462 
1 1 1    9   18    4 o  165.792   4.3669  275.950   14.471  290.193   20.726  262.405   20.213  169.973   6.0969  161.612   6.2536 8.361496 8.733792 
1 1 1    9   18    5 o  170.331   4.4626  292.143   15.163  269.148   21.517  314.825   21.371  163.624   6.5752  177.038   6.0356 -13.41397 8.925294 
1 1 1    9   18    6 o  205.117   3.9456  421.558   16.186  421.558   16.186  ?   ?   205.117   3.9456  ?   ?       ?      ? 
1 1 1    9   18    7 o  211.524   3.9614  447.345   14.646  445.329   16.976  453.215   28.964  210.805   4.0265  212.243   6.8233 -1.438354 7.922784 
1 1 1    9   18    8 o   56.658   3.6619   30.974   4.0556   26.603   5.1152   38.371   6.6548   51.493   4.9669   61.824   5.3821 -10.33097 7.323747 
1 1 1    9   18    9 o  155.718   3.5264  245.414   9.5924  247.684   11.154  238.965   18.800  157.244   3.5466  154.192   6.0962 3.051682 7.052809 
1 1 1    9   18   10 o   66.622   2.8776   45.310   3.6856   47.776   4.6863   41.312   5.9672   69.065   3.3927   64.180   4.6488 4.885704 5.755156 
1 1 1    9   18   11 o  135.999   2.6738  183.847   7.1632  177.250   9.2808  193.568   11.266  133.025   3.4884  138.973   4.0532 -5.948120 5.347644 
1 1 1    9   18   12 o  238.669   3.3933  568.931   15.882  559.116   20.453  583.835   25.205  236.157   4.3304  241.182   5.2253 -5.024765 6.786511 
1 1 1    9   18   13 o  161.373   3.1272  261.298   10.086  269.914   14.169  252.450   14.359  164.081   4.3177  158.664   4.5250 5.417038 6.254457 
1 1 1    9   18   14 o  112.370   2.9522  126.617   6.6302  127.506   9.2259  125.667   9.5349  112.784   4.0901  111.956   4.2583 0.8275223 5.904388 
1 1 1    9   18   15 o  168.736   2.9114  287.953   9.5580  296.913   12.285  274.210   15.215  172.145   3.5681  165.327   4.6014 6.818130 5.822732 
1 1 1    9   18   16 o  269.232   4.8229  725.521   24.555  715.923   30.075  744.708   42.524  266.893   5.6343  271.571   7.8293 -4.677399 9.645886 
1 1 1    9   18   17 o  284.801   4.1271  815.485   23.504  794.894   32.966  836.775   33.520  281.138   5.8629  288.464   5.8101 -7.325714 8.254173 
1 1 1    9   18   18 o  101.853   2.6112  100.805   5.1930   90.372   6.5430  118.562   8.5361   94.966   3.4449  108.740   3.9250 -13.77381 5.222389 
1 1 1    9   18   19 o   42.096   5.3227   16.241   2.8733   15.633   3.0468   21.127   8.6374   39.485   3.8581   44.706   9.9217 -5.221119 10.64540 
1 1 1    9   18   20 f  227.186   3.5943  518.737   16.329  515.098   22.892  522.506   23.300  226.381   5.0560  227.990   5.1099 -1.609482 7.188508 
1 1 1    9   18   21 o   73.430   2.6534   54.904   3.6767   56.638   4.5456   51.622   6.2527   75.175   3.0233   71.684   4.3613 3.490929 5.306705 
1 1 1    9   18   22 o   61.638   3.5806   37.007   4.3393   31.379   5.5572   45.799   6.9459   55.835   4.9764   67.440   5.1496 -11.60487 7.161245 
1 1 1    9   18   23 o   25.799   4.9644   6.5850   2.7537   3.6778   3.6880   10.248   4.1397   20.392   7.2151   31.206   6.8208 -10.81364 9.928811 
1 1 1    9   18   24 o   51.360   3.3055   26.493   3.3887   25.338   4.6185   27.839   4.9873   50.157   4.6041   52.562   4.7442 -2.405125 6.610997 
1 1 1    9   18   25 o  112.187   3.5201  129.740   7.5002  136.336   9.3926  118.133   12.460  116.390   4.0349  107.983   5.7693 8.407509 7.040287 
1 1 1    9   18   26 o   21.726   7.2171   4.6084   3.6648   4.6084   3.6648  ?   ?    21.726   7.2171  ?   ?       ?      ? 
1 1 1    9   18   27 o  197.740   4.0815  391.695   15.419  377.205   19.008  419.576   26.366  192.954   4.9256  202.526   6.5094 -9.571198 8.162959 
1 1 1    9   18   28 o   27.936   4.7262   7.7540   2.7112   4.1403   3.5286   12.962   4.2360   20.780   7.0818   35.092   6.2608 -14.31220 9.452484 
1 1 1    9   18   29 o   86.150   6.3583   76.303   10.955   76.303   10.955  ?   ?    86.150   6.3583  ?   ?       ?      ? 
1 1 1    9   18   30 o   95.984   4.2905   93.364   8.2364   93.364   8.2364  ?   ?    95.984   4.2905  ?   ?       ?      ? 
1 1 1    9   18   31 o   89.486   4.3059   81.312   7.7064   81.312   7.7064  ?   ?    89.486   4.3059  ?   ?       ?      ? 
1 1 1    9   18   32 o   61.371   3.7803   40.323   4.4222   47.556   5.8303   30.525   6.7858   68.417   4.2609   54.326   6.2455 14.09109 7.560532 
1 1 1    9   18   33 o   47.967   4.4031   25.678   3.7878   33.937   5.1420   15.879   5.6010   57.708   4.4552   38.225   7.5961 19.48256 8.806228 
1 1 1    9   18   34 o   36.249   5.9395   14.797   4.0215   14.169   7.0888   15.095   4.8833   35.135   9.7504   37.363   6.7852 -2.227432 11.87893 
1 1 1    9   18   35 o   29.556   8.0274   0.0000   0.0000  ?   ?    9.7774   4.8673  ?   ?    29.556   8.0274      ?      ? 
1 1 1    9   18   36 o   53.456   4.6508   30.474   4.9316   28.864   7.3228   31.811   6.6713   51.927   7.0511   54.986   6.0664 -3.058777 9.301562 
1 1 1    9   18   37 o   31.129   5.6527   11.752   3.6805   7.0364   5.9069   14.744   4.7055   25.648   9.1256   36.611   6.6736 -10.96315 11.30547 
1 1 1    9   18   38 o   78.435   3.8834   68.420   5.6576   78.408   7.1902   52.185   9.1671   87.248   4.1206   69.621   6.5836 17.62736 7.766755 
1 1 1    9   18   39 o   24.915   5.2418   7.0187   3.1602   10.903   4.2543   2.2360   4.7204   30.921   7.0356   18.909   7.7721 12.01287 10.48353 
1 1 1    9   18   40 o   19.079   7.4931   3.0653   4.1707   3.0653   4.1707  ?   ?    19.079   7.4931  ?   ?       ?      ? 
1 1 1    9   18   41 o   51.959   7.1471   30.608   7.4271   30.608   7.4271  ?   ?    51.959   7.1471  ?   ?       ?      ? 
1 1 1    9   18   42 o   23.330   7.8443   6.3466   4.3293   6.3466   4.3293  ?   ?    23.330   7.8443  ?   ?       ?      ? 
1 1 1    9   18   43 o   75.711   6.5312   64.981   9.8896   64.981   9.8896  ?   ?    75.711   6.5312  ?   ?       ?      ? 
1 1 1    9   18   44 o   18.938   7.4545   3.4930   4.1367   3.4930   4.1367  ?   ?    18.938   7.4545  ?   ?       ?      ? 
1 1 1    9   18   45 o   49.115   9.0193   31.549   8.5287   31.549   8.5287  ?   ?    49.115   9.0193  ?   ?       ?      ? 
1 1 1    9   18   46 o   12.235   5.7093  -2.0114   3.4275  -2.0114   3.4275  ?   ?    12.235   5.7093  ?   ?       ?      ? 
1 1 1    9   18   47 o   18.720   7.4513   3.7000   4.1760   3.7000   4.1760  ?   ?    18.720   7.4513  ?   ?       ?      ? 
1 1 1    9   18   48 o   25.395   7.2145   8.5940   3.8368   8.5940   3.8368  ?   ?    25.395   7.2145  ?   ?       ?      ? 
1 1 1    9   18   49 o   17.575   8.0441   1.1614   6.4116   1.1614   6.4116  ?   ?    17.575   8.0441  ?   ?       ?      ? 
1 1 1    9   19    0 o   14.853   5.6966   3.1646   3.3152   3.1646   3.3152   3.1646   3.3152   14.853   8.0562   14.853   8.0562 -0.000000 0.000000 
1 1 1    9   19    1 o   83.434   2.8794   69.773   4.8041   70.927   6.7790   68.608   6.8092   84.130   4.0289   82.739   4.1149 1.390747 5.758835 
1 1 1    9   19    2 o   99.421   2.8345   99.074   5.6344  101.835   7.9672   96.311   7.9694  100.810   3.9516   98.032   4.0647 2.778130 5.668917 
1 1 1    9   19    3 o   73.897   2.9940   54.646   4.4204   51.384   6.1235   58.197   6.3877   71.596   4.2764   76.198   4.1915 -4.602264 5.988015 
1 1 1    9   19    4 o  176.213   3.2007  311.370   11.280  308.722   15.951  314.017   15.953  175.462   4.5455  176.964   4.5074 -1.502487 6.401444 
1 1 1    9   19    5 o   86.898   2.6444   75.194   4.4978   73.481   5.7631   77.862   7.1937   85.655   3.3641   88.140   4.0809 -2.484573 5.288754 
1 1 1    9   19    6 o   57.996   2.8580   34.184   3.2584   36.960   4.3428   30.609   4.9286   60.741   3.5748   55.250   4.4603 5.491314 5.716076 
1 1 1    9   19    7 o  204.401   3.4475  419.141   14.092  411.584   19.856  426.811   20.004  202.541   4.9018  206.261   4.8491 -3.720016 6.895019 
1 1 1    9   19    8 o   35.025   4.0678   12.542   2.6867   12.605   3.4002   12.437   4.3833   35.448   4.7960   34.602   6.5715 0.8463707 8.135516 
1 1 1    9   19    9 o   38.493   3.7143   14.568   2.8182   13.193   3.6306   16.653   4.4701   36.260   5.0064   40.725   5.4881 -4.465553 7.428565 
1 1 1    9   19   10 o  121.134   2.6829  146.929   6.3729  146.554   8.2347  147.490   10.063  120.965   3.4038  121.304   4.1479 -0.3394623 5.365706 
1 1 1    9   19   11 o   45.852   3.3104   21.556   2.9279   23.133   3.7624   19.135   4.6619   48.047   3.9154   43.658   5.3391 4.388546 6.620877 
1 1 1    9   19   12 o  123.869   2.7154  154.448   6.5631  157.016   8.4427  150.526   10.433  125.205   3.3716  122.532   4.2574 2.673065 5.430719 
1 1 1    9   19   13 o   47.456   3.2238   22.283   3.0229   20.745   3.9287   24.515   4.7327   45.484   4.3188   49.428   4.7875 -3.944122 6.447625 
1 1 1    9   19   14 o   67.910   3.0068   46.264   4.0806   48.590   5.7875   43.964   5.7542   69.613   4.1569   66.208   4.3455 3.404671 6.013645 
1 1 1    9   19   15 o  108.282   3.0389  117.603   6.5810  117.306   9.3301  117.896   9.2839  108.145   4.3137  108.419   4.2815 -0.2743912 6.077771 
1 1 1    9   19   16 o  145.489   3.4672  213.889   8.7633  215.298   10.154  209.775   17.349  146.582   3.4636  144.396   6.0074 2.185883 6.934389 
1 1 1    9   19   17 o  219.190   3.5095  482.320   15.381  470.874   21.487  494.349   22.028  216.524   4.9618  221.855   4.9645 -5.331024 7.018970 
1 1 1    9   19   18 o  165.672   2.8839  275.841   9.3131  277.720   11.928  272.907   14.906  166.453   3.5830  164.890   4.5198 1.562912 5.767734 
1 1 1    9   19   19 o   63.736   4.3669   40.169   4.4416   39.669   4.9488   42.240   10.072   62.883   3.9349   64.589   7.7971 -1.706066 8.733720 
1 1 1    9   19   20 o   28.145   4.1967   9.1885   2.1276   10.672   2.5329   5.6321   3.9212   32.608   3.8838   23.682   7.4407 8.926702 8.393337 
1 1 1    9   19   21 o  221.463   3.3107  493.149   14.319  492.605   18.364  493.992   22.867  221.445   4.1465  221.481   5.1623 -0.3623962E-01 6.621380 
1 1 1    9   19   22 o   85.997   2.5407   73.119   4.2234   70.110   5.2797   78.466   7.0380   83.613   3.1572   88.381   3.9816 -4.768486 5.081472 
1 1 1    9   19   23 o  178.370   3.2427  320.424   11.567  314.449   16.319  326.457   16.398  176.691   4.6180  180.051   4.5536 -3.359970 6.485460 
1 1 1    9   19   24 o   55.596   3.2678   31.129   3.6313   29.989   5.0314   32.370   5.2461   54.535   4.6130   56.657   4.6297 -2.121891 6.535583 
1 1 1    9   19   25 o   72.182   4.3227   52.537   6.2404   52.537   6.2404  ?   ?    72.182   4.3227  ?   ?       ?      ? 
1 1 1    9   19   26 o   35.960   4.3872   13.320   3.0588   12.852   4.0407   13.948   4.6811   35.545   5.6839   36.375   6.6845 -0.8294563 8.774324 
1 1 1    9   19   27 o   76.367   3.3806   58.880   5.0108   58.186   6.3459   60.030   8.1663   75.890   4.1810   76.844   5.3136 -0.9534302 6.761274 
1 1 1    9   19   28 o   49.210   4.9571   24.616   4.8788   24.616   4.8788  ?   ?    49.210   4.9571  ?   ?       ?      ? 
1 1 1    9   19   29 o   19.991   8.5462   0.3465   6.0699   0.3465   6.0699  ?   ?    19.991   8.5462  ?   ?       ?      ? 
1 1 1    9   19   30 o   87.157   4.4464   77.171   7.7507   77.171   7.7507  ?   ?    87.157   4.4464  ?   ?       ?      ? 
1 1 1    9   19   31 o   67.062   3.6064   45.126   4.7790   40.702   6.2003   51.602   7.5009   63.142   4.9098   70.982   5.2837 -7.839314 7.212758 
1 1 1    9   19   32 o   57.739   4.4565   33.592   5.0232   39.101   8.2493   30.345   6.3326   61.248   6.7343   54.231   5.8386 7.017445 8.912909 
1 1 1    9   19   33 o   19.219   7.0909   0.0000   0.0000  ?   ?    3.2214   3.5952  ?   ?    19.219   7.0909      ?      ? 
1 1 1    9   19   34 o   11.889   5.6063   0.0000   0.0000  ?   ?   -3.7429   3.5145  ?   ?    11.889   5.6063      ?      ? 
1 1 1    9   19   35 o   74.622   3.6459   58.103   5.2407   59.104   6.6224   56.425   8.5724   75.869   4.3644   73.375   5.8415 2.493858 7.291854 
1 1 1    9   19   36 o   68.517   3.8068   50.471   4.9401   54.486   6.2415   43.737   8.0830   72.805   4.2865   64.230   6.2922 8.575317 7.613539 
1 1 1    9   19   37 o   82.063   3.6692   70.354   5.9313   70.055   7.7489   70.776   9.2172   82.165   4.7154   81.961   5.6229 0.2035522 7.338400 
1 1 1    9   19   38 o   31.470   5.4686   11.510   3.4087   11.898   4.5788   11.027   5.1051   32.292   7.2657   30.648   8.1752 1.643879 10.93730 
1 1 1    9   19   39 o   28.727   5.7601   9.7876   3.4971   11.560   4.9854   8.0701   4.9069   31.269   7.9513   26.185   8.3361 5.084768 11.52013 
1 1 1    9   19   40 o   39.241   4.8668   17.889   3.5970   23.982   5.0467   11.597   5.1280   47.390   5.3247   31.092   8.1481 16.29739 9.733646 
1 1 1    9   19   41 o   20.678   7.6687   4.4478   4.2160   4.4478   4.2160  ?   ?    20.678   7.6687  ?   ?       ?      ? 
1 1 1    9   19   42 o   13.128   6.1307  -2.7048   3.9611  -2.7048   3.9611  ?   ?    13.128   6.1307  ?   ?       ?      ? 
1 1 1    9   19   43 o   21.419   8.4301   4.8872   5.2897   4.8872   5.2897  ?   ?    21.419   8.4301  ?   ?       ?      ? 
1 1 1    9   19   44 o   27.490   7.5280   9.3910   4.2589   9.3910   4.2589  ?   ?    27.490   7.5280  ?   ?       ?      ? 
1 1 1    9   19   45 o   20.266   8.8144   3.1782   6.6653   3.1782   6.6653  ?   ?    20.266   8.8144  ?   ?       ?      ? 
1 1 1    9   19   46 o   16.508   6.8151   2.2353   3.6458   2.2353   3.6458  ?   ?    16.508   6.8151  ?   ?       ?      ? 
1 1 1    9   19   47 o   18.016   7.2776   3.4661   4.0597   3.4661   4.0597  ?   ?    18.016   7.2776  ?   ?       ?      ? 
1 1 1    9   19   48 o   21.721   7.1696   6.2212   3.6167   6.2212   3.6167  ?   ?    21.721   7.1696  ?   ?       ?      ? 
1 1 1    9   20    0 o   40.491   3.6089   16.603   4.1742   16.603   4.1742   16.603   4.1742   40.491   5.1037   40.491   5.1037 -0.000000 0.000000 
1 1 1    9   20    1 o  189.292   3.3468  359.411   12.670  360.505   17.971  358.330   17.866  189.577   4.7397  189.006   4.7263 0.5709381 6.693510 
1 1 1    9   20    2 o  237.341   3.7129  565.752   17.607  536.303   24.871  595.344   24.931  231.123   5.3804  243.559   5.1180 -12.43573 7.425812 
1 1 1    9   20    3 o  132.576   2.6665  174.363   6.9507  167.122   8.9569  185.327   11.021  129.169   3.4671  135.982   4.0522 -6.812485 5.333046 
1 1 1    9   20    4 o  205.947   3.1672  428.097   12.752  439.267   16.507  411.563   20.084  209.365   3.9421  202.530   4.9582 6.834457 6.334340 
1 1 1    9   20    5 o  141.445   2.7604  199.708   7.6873  196.197   9.9855  204.815   12.045  139.949   3.5675  142.941   4.2132 -2.991745 5.520743 
1 1 1    9   20    6 o  189.524   3.3526  360.330   12.705  349.841   17.939  370.886   17.995  186.749   4.8030  192.299   4.6789 -5.550262 6.705277 
1 1 1    9   20    7 o  133.836   2.7247  178.630   7.1737  174.912   9.2935  184.110   11.284  132.144   3.5164  135.528   4.1629 -3.384491 5.449338 
1 1 1    9   20    8 o  203.393   3.1390  414.942   12.497  415.512   16.104  414.079   19.812  203.625   3.9543  203.161   4.8760 0.4633789 6.277919 
1 1 1    9   20    9 o  202.214   3.0978  407.815   12.303  398.852   15.877  421.283   19.463  199.495   3.9794  204.933   4.7487 -5.438324 6.195569 
1 1 1    9   20   10 f   17.798   4.7173   1.1927   2.7115   4.8433   3.4540  -4.6702   4.3772   22.095   6.9898   13.500   6.3366 8.595066 9.434538 
1 1 1    9   20   11 o  139.093   2.8085  196.244   7.6163  205.379   9.8691  182.791   11.976  143.184   3.4463  135.002   4.4356 8.181442 5.617082 
1 1 1    9   20   12 o  177.586   2.9904  314.885   10.412  309.530   13.403  323.035   16.535  175.736   3.8134  179.436   4.6075 -3.699615 5.980865 
1 1 1    9   20   13 o  170.048   2.9301  289.628   9.7473  288.365   12.530  291.563   15.512  169.627   3.6933  170.469   4.5500 -0.8413696 5.860262 
1 1 1    9   20   14 o  137.136   2.7654  186.324   7.4240  178.295   9.4770  199.078   11.944  133.387   3.5524  140.885   4.2390 -7.497314 5.530709 
1 1 1    9   20   15 o  151.380   2.8269  227.893   8.4022  220.260   10.811  239.537   13.353  148.240   3.6463  154.519   4.3209 -6.278656 5.653793 
1 1 1    9   20   16 o  105.992   3.0324  112.716   6.4278  112.882   9.0412  112.548   9.1402  106.073   4.2618  105.911   4.3150 0.1615295 6.064823 
1 1 1    9   20   17 o  192.319   4.6809  372.851   18.001  382.951   25.634  363.023   25.285  194.899   6.5762  189.739   6.6631 5.159210 9.361814 
1 1 1    9   20   18 o  111.195   3.8430  127.122   6.7631  128.902   7.5649  120.035   15.094  113.397   3.3356  108.992   6.9245 4.405296 7.686048 
1 1 1    9   20   19 o  126.743   2.9915  161.558   7.5718  165.969   10.521  156.818   10.906  128.558   4.0919  124.928   4.3648 3.630295 5.982927 
1 1 1    9   20   20 o   46.322   3.1485   22.059   2.7164   22.997   3.3281   20.188   4.7013   47.878   3.4756   44.767   5.2509 3.111328 6.296964 
1 1 1    9   20   21 o   29.484   3.8670   9.5214   1.9669   10.250   2.3243   7.6832   3.6912   31.955   3.6369   27.014   6.8255 4.940809 7.733987 
1 1 1    9   20   22 o   34.785   3.7528   12.273   2.2665   12.110   2.6599   12.706   4.3304   34.712   3.8314   34.858   6.4541 -0.1464920 7.505643 
1 1 1    9   20   23 o  101.013   2.6428  101.856   5.1544   99.820   6.4629  105.414   8.5442   99.704   3.2410  102.321   4.1752 -2.616829 5.285503 
1 1 1    9   20   24 o   51.318   3.3617   26.608   3.4493   26.008   4.8928   27.200   4.8634   50.736   4.8218   51.900   4.6854 -1.163872 6.723308 
1 1 1    9   20   25 o  109.199   3.4954  120.786   7.2890  120.794   9.0568  120.772   12.281  109.412   4.1389  108.985   5.6340 0.4265060 6.990868 
1 1 1    9   20   26 o   52.315   3.5536   26.848   3.6557   22.127   4.7025   34.059   5.8118   46.695   5.0354   57.936   5.0157 -11.24072 7.107226 
1 1 1    9   20   27 f   21.677   6.9387   4.7722   3.3963   4.7722   3.3963  ?   ?    21.677   6.9387  ?   ?       ?      ? 
1 1 1    9   20   28 o  134.263   6.2431  185.357   16.764  185.357   16.764  ?   ?   134.263   6.2431  ?   ?       ?      ? 
1 1 1    9   20   29 o   12.869   5.7971  -1.4613   3.1437  -1.4613   3.1437  ?   ?    12.869   5.7971  ?   ?       ?      ? 
1 1 1    9   20   30 o  128.229   4.1931  169.377   10.752  170.531   15.353  168.266   15.062  128.633   5.9678  127.825   5.8918 0.8089447 8.386181 
1 1 1    9   20   31 o  113.252   4.0730  131.748   9.2072  143.808   13.407  120.983   12.667  118.193   5.6717  108.311   5.8473 9.882217 8.146090 
1 1 1    9   20   32 o   15.388   6.3880   0.0000   0.0000  ?   ?    0.7828   3.2312  ?   ?    15.388   6.3880      ?      ? 
1 1 1    9   20   33 o   84.957   4.2261   74.111   7.0799   82.528   11.182   68.478   9.1470   88.720   6.3017   81.194   5.6328 7.525917 8.452191 
1 1 1    9   20   34 o   43.052   5.9838   21.606   4.7843   17.410   7.9572   23.982   5.9874   38.391   10.191   47.714   6.2743 -9.322742 11.96763 
1 1 1    9   20   35 o   25.760   5.2051   6.7424   3.0496   2.9035   4.0776   11.616   4.5942   19.212   7.4373   32.307   7.2840 -13.09522 10.41011 
1 1 1    9   20   36 f   44.309   4.2718   21.092   3.6975   22.268   4.8398   19.444   5.7304   46.127   5.2462   42.491   6.7431 3.635929 8.543524 
1 1 1    9   20   37 o   18.604   4.7962   2.2364   2.7331   6.1114   3.6855  -2.4982   4.0739   23.412   7.1853   13.796   6.3550 9.616390 9.592464 
1 1 1    9   20   38 o   17.208   4.7080   1.8261   2.5736  -1.8690   3.9913   4.4558   3.3670   14.009   6.3879   20.407   6.9178 -6.397560 9.415974 
1 1 1    9   20   39 o   32.873   4.9421   12.390   3.2370   16.625   4.6057   8.2564   4.5505   39.256   5.8662   26.489   7.9552 12.76685 9.884242 
1 1 1    9   20   40 o   45.011   4.6006   22.566   4.1030   22.761   5.4762   22.316   6.1953   45.569   6.0087   44.453   6.9683 1.115715 9.201188 
1 1 1    9   20   41 o   25.784   8.0563   8.0546   4.6054   8.0546   4.6054  ?   ?    25.784   8.0563  ?   ?       ?      ? 
1 1 1    9   20   42 f   41.764   5.8368   19.328   4.8754   19.328   4.8754  ?   ?    41.764   5.8368  ?   ?       ?      ? 
1 1 1    9   20   43 o   30.244   8.7823   12.092   5.6250   12.092   5.6250  ?   ?    30.244   8.7823  ?   ?       ?      ? 
1 1 1    9   20   44 o   25.624   10.007   8.9619   7.4165   8.9619   7.4165  ?   ?    25.624   10.007  ?   ?       ?      ? 
1 1 1    9   20   45 o   26.560   7.8142   9.3368   4.4250   9.3368   4.4250  ?   ?    26.560   7.8142  ?   ?       ?      ? 
1 1 1    9   20   46 o   47.704   5.5302   25.867   5.2762   25.867   5.2762  ?   ?    47.704   5.5302  ?   ?       ?      ? 
1 1 1    9   20   47 o   17.453   6.7391   3.4395   3.3434   3.4395   3.3434  ?   ?    17.453   6.7391  ?   ?       ?      ? 
1 1 1    9   20   48 o   14.615   6.2116   1.4028   3.1737   1.4028   3.1737  ?   ?    14.615   6.2116  ?   ?       ?      ? 
1 1 1    9   21    0 o   32.643   5.1520   12.146   4.1486   12.146   4.1486   12.146   4.1486   32.643   7.2861   32.643   7.2861 -0.000000 0.000000 
1 1 1    9   21    1 o   88.193   2.9469   77.962   5.1979   77.719   7.3421   78.206   7.3598   88.055   4.1690   88.330   4.1661 -0.2753525 5.893802 
1 1 1    9   21    2 o  125.789   2.7435  159.234   6.7585  162.041   8.7556  155.098   10.631  127.193   3.4419  124.384   4.2734 2.808685 5.487091 
1 1 1    9   21    3 o  158.867   2.8258  251.090   8.8232  243.422   11.383  262.630   13.964  155.879   3.6514  161.855   4.3138 -5.975449 5.651661 
1 1 1    9   21    4 o  123.409   2.7044  152.790   6.5436  153.566   8.4684  151.640   10.309  123.823   3.4195  122.995   4.1907 0.8282852 5.408840 
1 1 1    9   21    5 f  134.698   2.7701  182.689   7.3277  186.638   9.5586  177.060   11.412  136.501   3.5013  132.896   4.2935 3.604553 5.540129 
1 1 1    9   21    6 o  150.647   2.8000  227.570   8.2810  228.127   10.739  226.752   13.006  150.906   3.5582  150.387   4.3241 0.5185699 5.599911 
1 1 1    9   21    7 o   38.012   3.8396   14.362   2.8814   13.647   3.7458   15.398   4.5095   36.875   5.0791   39.148   5.7595 -2.273922 7.679144 
1 1 1    9   21    8 o   82.444   2.8512   67.619   4.6349   65.226   6.0201   71.102   7.2628   80.680   3.7308   84.207   4.3125 -3.526474 5.702331 
1 1 1    9   21    9 o  120.296   2.7492  144.242   6.4804  141.164   8.3242  148.979   10.325  118.701   3.5064  121.890   4.2354 -3.189278 5.498454 
1 1 1    9   21   10 o  165.936   2.9207  277.122   9.4811  281.213   12.248  271.006   14.976  167.518   3.6557  164.355   4.5560 3.163681 5.841411 
1 1 1    9   21   11 o  196.919   3.1298  388.622   12.068  387.172   15.545  390.823   19.147  196.519   3.9551  197.318   4.8517 -0.7991638 6.259551 
1 1 1    9   21   12 o  123.628   2.8284  156.317   6.7767  167.709   8.7688  139.424   10.678  129.379   3.3888  117.877   4.5294 11.50169 5.656801 
1 1 1    9   21   13 o  134.787   2.7562  182.276   7.2355  182.703   9.2431  181.602   11.628  135.031   3.4226  134.543   4.3212 0.4879608 5.512423 
1 1 1    9   21   14 o  219.606   3.2909  484.409   14.142  485.480   18.219  482.786   22.430  220.000   4.1406  219.212   5.1161 0.7871857 6.581707 
1 1 1    9   21   15 o  170.269   2.9185  286.639   9.7466  270.804   12.464  311.567   15.638  164.344   3.7919  176.194   4.4376 -11.84982 5.837072 
1 1 1    9   21   16 o  142.919   2.8266  205.421   7.8571  207.115   10.029  202.727   12.643  143.739   3.4887  142.100   4.4485 1.639343 5.653280 
1 1 1    9   21   17 o  230.219   5.2152  533.404   24.013  533.404   24.013  ?   ?   230.219   5.2152  ?   ?       ?      ? 
1 1 1    9   21   19 o  122.637   2.7036  149.978   6.4224  147.008   8.0904  155.040   10.561  121.063   3.3414  124.210   4.2511 -3.146858 5.407129 
1 1 1    9   21   20 o   41.028   4.2937   17.256   3.3754   21.774   4.9229   13.248   4.6369   46.468   5.2972   35.589   6.7589 10.87911 8.587342 
1 1 1    9   21   21 o  136.830   2.7876  188.613   7.4104  189.776   9.4383  186.743   11.966  137.472   3.4328  136.188   4.3930 1.284073 5.575210 
1 1 1    9   21   22 o  128.581   2.6688  167.381   6.6307  170.752   8.4075  161.834   10.785  130.403   3.2237  126.758   4.2541 3.644371 5.337532 
1 1 1    9   21   23 o  119.656   2.7247  141.887   6.3657  134.347   8.0721  154.287   10.352  115.589   3.4917  123.723   4.1837 -8.133385 5.449348 
1 1 1    9   21   24 o   76.644   2.5539   58.265   3.7290   56.340   4.5835   62.033   6.4129   74.874   3.0608   78.413   4.0892 -3.539101 5.107834 
1 1 1    9   21   25 o   23.281   7.1164   5.6171   3.6200   5.6171   3.6200  ?   ?    23.281   7.1164  ?   ?       ?      ? 
1 1 1    9   21   26 o   68.236   4.2209   47.106   5.7604   47.106   5.7604  ?   ?    68.236   4.2209  ?   ?       ?      ? 
1 1 1    9   21   27 o   71.786   6.3233   53.026   9.0786   53.026   9.0786  ?   ?    71.786   6.3233  ?   ?       ?      ? 
1 1 1    9   21   28 o   72.458   6.2947   54.101   9.1219   54.101   9.1219  ?   ?    72.458   6.2947  ?   ?       ?      ? 
1 1 1    9   21   29 o   67.426   4.4290   47.622   5.8772   42.120   8.7823   52.084   7.9092   63.617   6.9025   71.236   5.5514 -7.619335 8.857907 
1 1 1    9   21   30 o   33.147   5.4329   13.225   3.8044   4.8905   6.2251   18.194   4.8065   24.256   9.2404   42.038   5.7168 -17.78244 10.86582 
1 1 1    9   21   31 f   58.657   4.8194   36.893   5.3604   32.764   8.8186   39.313   6.7507   55.524   7.9412   61.789   5.4627 -6.264851 9.638715 
1 1 1    9   21   32 o   30.687   6.0460   9.2254   3.4894   14.240   6.9105   7.5094   4.0427   35.215   9.5653   26.158   7.3974 9.057306 12.09196 
1 1 1    9   21   33 o   24.942   6.1038   5.1188   3.2529   10.136   6.8319   3.6478   3.6991   30.029   9.8540   19.855   7.2058 10.17377 12.20757 
1 1 1    9   21   34 o   71.996   3.6490   54.850   5.0932   59.147   6.6230   48.631   7.9676   75.889   4.3636   68.103   5.8497 7.786156 7.297924 
1 1 1    9   21   35 o   47.556   4.0561   23.521   3.8312   20.712   5.0857   27.208   5.8257   44.317   5.7378   50.796   5.7345 -6.478413 8.112123 
1 1 1    9   21   36 o   68.159   3.6743   49.307   4.8869   52.248   6.3871   45.155   7.5897   71.031   4.4960   65.286   5.8127 5.745483 7.348575 
1 1 1    9   21   37 o   16.673   4.9061   1.1112   2.7289  -0.1155   3.7373   2.5122   3.9939   15.044   6.5717   18.301   7.2864 -3.256861 9.812160 
1 1 1    9   21   38 o   30.439   5.5851   11.015   3.4635   12.768   4.8288   9.1566   4.9705   33.159   7.4620   27.719   8.3121 5.439171 11.17016 
1 1 1    9   21   39 o   71.464   3.7731   55.422   5.2095   57.830   6.6765   51.673   8.3295   74.167   4.5010   68.760   6.0569 5.407059 7.546219 
1 1 1    9   21   40 o   14.131   4.4443  -0.5534   2.5218  -2.4246   4.1981   0.5031   3.1543   13.847   6.4062   14.416   6.1618 -0.5689697 8.888577 
1 1 1    9   21   41 o   55.397   4.0350   33.998   4.3548   35.279   5.6510   32.124   6.8331   57.325   4.9289   53.469   6.3899 3.856697 8.069982 
1 1 1    9   21   42 o   22.458   7.5121   6.0615   3.9704   6.0615   3.9704  ?   ?    22.458   7.5121  ?   ?       ?      ? 
1 1 1    9   21   43 o   32.085   8.1341   13.112   5.2290   13.112   5.2290  ?   ?    32.085   8.1341  ?   ?       ?      ? 
1 1 1    9   21   44 o   32.629   10.634   16.711   7.9563   16.711   7.9563  ?   ?    32.629   10.634  ?   ?       ?      ? 
1 1 1    9   21   45 o   14.365   6.3507   0.2289   3.5946   0.2289   3.5946  ?   ?    14.365   6.3507  ?   ?       ?      ? 
1 1 1    9   21   46 o   19.894   7.9764   4.8771   4.8257   4.8771   4.8257  ?   ?    19.894   7.9764  ?   ?       ?      ? 
1 1 1    9   21   47 o   12.631   5.6870  -0.3590   3.0218  -0.3590   3.0218  ?   ?    12.631   5.6870  ?   ?       ?      ? 
1 1 1    9   22    0 o   98.685   2.9793   98.043   8.2832   98.043   8.2832   98.043   8.2832   98.685   4.2134   98.685   4.2134 -0.000000 0.000000 
1 1 1    9   22    1 o   43.699   3.8504   19.095   3.3577   20.841   4.9292   17.584   4.5863   45.556   5.4101   41.843   5.4804 3.713497 7.700893 
1 1 1    9   22    2 o  219.624   3.2823  483.018   14.141  479.595   18.266  488.139   22.341  218.720   4.1757  220.529   5.0653 -1.808411 6.564558 
1 1 1    9   22    3 f   96.356   2.7231   93.310   5.1683   94.611   6.7724   91.496   7.9975   97.182   3.4844   95.531   4.1858 1.651009 5.446270 
1 1 1    9   22    4 o  124.918   2.7289  158.374   6.6527  166.500   8.6481  146.596   10.412  128.927   3.3539  120.910   4.3057 8.016953 5.457839 
1 1 1    9   22    5 o   72.795   2.9528   53.981   4.2071   58.158   5.5477   48.327   6.4543   76.185   3.6409   69.404   4.6498 6.780945 5.905660 
1 1 1    9   22    6 o   82.798   2.7994   67.941   4.6044   62.237   6.0944   75.526   7.0282   78.799   3.8670   86.796   4.0487 -7.996140 5.598754 
1 1 1    9   22    7 o  103.983   3.0403  108.520   6.3155  106.541   9.1043  110.356   8.7682  103.060   4.4170  104.906   4.1791 -1.845909 6.080661 
1 1 1    9   22    8 o  215.114   3.2427  464.717   13.670  466.387   17.666  462.225   21.579  215.670   4.0957  214.559   5.0286 1.110733 6.485485 
1 1 1    9   22    9 o  165.817   2.9007  272.732   9.4655  260.004   12.212  291.884   14.980  161.057   3.7913  170.577   4.3911 -9.519852 5.801343 
1 1 1    9   22   10 o  205.337   3.1806  422.163   12.809  418.498   16.534  427.667   20.260  204.290   4.0466  206.383   4.9083 -2.092056 6.361291 
1 1 1    9   22   11 o  119.115   2.7204  142.479   6.3430  143.385   8.1859  141.117   10.035  119.622   3.4216  118.608   4.2301 1.013374 5.440709 
1 1 1    9   22   12 o  157.620   2.8939  249.350   8.9223  249.983   11.487  248.388   14.166  157.922   3.6369  157.319   4.5023 0.6033325 5.787776 
1 1 1    9   22   13 o  150.187   2.8645  226.357   8.4057  226.797   10.798  225.679   13.392  150.421   3.5891  149.953   4.4655 0.4680176 5.729062 
1 1 1    9   22   14 o   83.924   2.8940   72.166   4.6710   76.838   5.9620   64.741   7.5163   87.558   3.4046   80.290   4.6807 7.267822 5.787964 
1 1 1    9   22   15 o   74.301   2.8960   55.906   4.1288   57.227   5.1902   53.627   6.8137   75.549   3.4350   73.053   4.6635 2.496056 5.792054 
1 1 1    9   22   16 o  117.686   2.7296  139.281   6.2359  140.122   7.9313  137.921   10.092  118.206   3.3549  117.167   4.3067 1.038849 5.459160 
1 1 1    9   22   17 o   53.763   4.5046   29.060   4.8436   29.060   4.8436  ?   ?    53.763   4.5046  ?   ?       ?      ? 
1 1 1    9   22   18 o  204.433   6.8140   0.0000   0.0000  ?   ?   423.378   27.860  ?   ?   204.433   6.8140      ?      ? 
1 1 1    9   22   19 o   40.795   3.8773   16.865   3.1489   17.669   4.3199   15.954   4.5997   41.858   5.1602   39.732   5.7885 2.126225 7.754592 
1 1 1    9   22   20 o   68.887   2.8290   49.199   3.6807   52.758   4.6118   42.954   6.1091   72.499   3.1806   65.275   4.6795 7.224182 5.658097 
1 1 1    9   22   21 o   27.933   4.2179   7.1745   2.1197   5.6611   2.4853   11.213   4.0602   23.196   5.4448   32.670   6.4433 -9.474379 8.435758 
1 1 1    9   22   22 o   44.774   3.4988   20.011   2.8523   19.641   3.3795   20.926   5.3181   44.167   3.8258   45.382   5.8592 -1.215256 6.997671 
1 1 1    9   22   23 o   69.487   3.0798   48.769   4.2793   47.448   6.0055   50.130   6.0992   68.528   4.3818   70.447   4.3289 -1.918594 6.159538 
1 1 1    9   22   24 o   36.667   5.3320   12.428   2.5826   11.892   2.7401   16.692   7.7290   34.324   3.9914   39.009   9.8889 -4.685131 10.66406 
1 1 1    9   22   25 o   89.489   3.6398   80.785   6.5145   80.785   6.5145  ?   ?    89.489   3.6398  ?   ?       ?      ? 
1 1 1    9   22   26 o  118.576   5.9471  144.206   14.104  144.206   14.104  ?   ?   118.576   5.9471  ?   ?       ?      ? 
1 1 1    9   22   27 o   65.693   4.0526   43.706   5.2914   49.541   8.0390   39.245   7.0286   69.500   5.7834   61.886   5.6787 7.613811 8.105253 
1 1 1    9   22   28 o   38.115   4.4438   15.262   3.2992   16.629   4.6457   13.870   4.6861   40.210   5.7768   36.021   6.7541 4.189198 8.887570 
1 1 1    9   22   29 o   38.413   5.6509   13.931   3.9019   22.647   7.4818   10.675   4.5731   45.509   8.5352   31.317   7.4080 14.19105 11.30171 
1 1 1    9   22   30 o   28.386   5.8776   8.7728   3.4265   8.5023   5.9824   8.9048   4.1801   28.206   9.2210   28.567   7.2908 -0.3611374 11.75516 
1 1 1    9   22   31 o   77.785   4.2001   61.246   6.4308   73.611   10.267   53.264   8.2495   83.971   6.1134   71.598   5.7610 12.37300 8.400134 
1 1 1    9   22   32 o   78.768   3.7826   68.008   5.5337   77.779   7.0147   51.907   9.0045   87.301   4.0175   70.236   6.4102 17.06543 7.565149 
1 1 1    9   22   33 o   50.498   4.1616   26.542   4.1778   24.927   5.5530   28.649   6.3417   48.820   5.6872   52.176   6.0772 -3.356476 8.323280 
1 1 1    9   22   34 o   22.957   4.9637   5.1993   2.9447   9.7158   4.0253  -0.0000   4.3190   29.529   6.9280   16.385   7.1104 13.14353 9.927467 
1 1 1    9   22   35 o   43.677   4.8495   21.862   3.8835   25.632   5.0557   16.436   6.0652   49.540   5.1026   37.814   8.2482 11.72576 9.698924 
1 1 1    9   22   36 o   66.325   4.0481   50.182   4.9350   60.797   6.3852   34.436   7.7771   76.637   4.1659   56.013   6.9423 20.62463 8.096297 
1 1 1    9   22   37 o   23.140   5.2916   6.0578   2.8343   4.8384   4.1430   7.1305   3.8858   21.403   7.6398   24.877   7.3238 -3.474434 10.58323 
1 1 1    9   22   38 o   28.109   5.3920   9.5143   3.2117   6.6811   4.8049   11.803   4.3182   24.143   8.2639   32.074   6.9284 -7.930159 10.78397 
1 1 1    9   22   39 o   41.654   4.3807   19.216   3.6256   20.527   4.9925   17.753   5.2737   43.434   5.7472   39.874   6.6130 3.560177 8.761345 
1 1 1    9   22   40 o   20.470   5.2839   4.4882   2.8934   2.5804   4.5588   5.7751   3.7442   18.643   7.6461   22.298   7.2949 -3.655666 10.56782 
1 1 1    9   22   41 o   58.715   4.0208   38.472   4.5695   39.919   5.8722   36.252   7.2756   60.916   4.8199   56.513   6.4371 4.403374 8.041634 
1 1 1    9   22   42 f   14.038   6.1809  -0.0000   3.3602  -0.0000   3.3602  ?   ?    14.038   6.1809  ?   ?       ?      ? 
1 1 1    9   22   43 o   24.160   9.7250   7.5072   7.2137   7.5072   7.2137  ?   ?    24.160   9.7250  ?   ?       ?      ? 
1 1 1    9   22   44 o   31.173   8.2578   13.187   5.2314   13.187   5.2314  ?   ?    31.173   8.2578  ?   ?       ?      ? 
1 1 1    9   22   45 o   26.218   7.9542   9.2857   4.5339   9.2857   4.5339  ?   ?    26.218   7.9542  ?   ?       ?      ? 
1 1 1    9   22   46 o   14.048   6.2606   0.1962   3.5777   0.1962   3.5777  ?   ?    14.048   6.2606  ?   ?       ?      ? 
1 1 1    9   22   47 f   11.500   5.5237  -3.4865   3.6840  -3.4865   3.6840  ?   ?    11.500   5.5237  ?   ?       ?      ? 
1 1 1    9   23    0 o   92.479   2.5312   85.995   6.5993   85.995   6.5993   85.995   6.5993   92.479   3.5796   92.479   3.5796 -0.000000 0.000000 
1 1 1    9   23    1 o  142.714   2.8633  204.841   7.9983  201.055   12.626  207.379   10.337  141.570   4.4592  143.859   3.5928 -2.288773 5.726503 
1 1 1    9   23    2 o   86.628   2.8602   75.692   4.8467   73.003   7.6281   77.512   6.2764   85.305   4.4711   87.951   3.5681 -2.645882 5.720310 
1 1 1    9   23    3 o  136.972   3.0487  188.268   8.3442  178.817   11.786  197.768   11.815  133.514   4.4136  140.430   4.2069 -6.916595 6.097369 
1 1 1    9   23    4 o   92.356   2.8467   86.920   5.1117   92.318   6.6253   78.980   8.0351   95.990   3.4511   88.723   4.5282 7.266457 5.693335 
1 1 1    9   23    5 o  193.177   3.1107  374.407   11.805  374.619   15.322  374.099   18.517  193.302   3.9631  193.053   4.7958 0.2492981 6.221433 
1 1 1    9   23    6 o  233.036   3.3822  541.414   15.480  526.248   19.953  564.344   24.535  229.040   4.3558  237.031   5.1754 -7.991928 6.764467 
1 1 1    9   23    7 o  149.465   2.8338  224.474   8.3075  226.442   10.770  221.584   13.053  150.316   3.5826  148.614   4.3916 1.702515 5.667564 
1 1 1    9   23    8 o  189.538   3.0719  357.642   11.434  346.366   14.725  374.768   18.147  185.856   3.9615  193.219   4.6961 -7.363586 6.143806 
1 1 1    9   23    9 o   58.761   3.2322   33.779   3.7386   29.964   4.7954   39.691   5.9699   54.646   4.3877   62.875   4.7474 -8.229053 6.464458 
1 1 1    9   23   10 o  179.797   3.0021  322.262   10.606  313.684   13.689  335.144   16.776  176.872   3.8699  182.722   4.5906 -5.850098 6.004111 
1 1 1    9   23   11 o  120.562   2.7822  145.391   6.5439  144.074   8.3605  147.473   10.514  119.896   3.4866  121.228   4.3366 -1.331535 5.564396 
1 1 1    9   23   12 o   89.240   2.8405   81.070   4.8953   84.813   6.2481   75.118   7.8778   91.989   3.3961   86.492   4.5540 5.496109 5.680926 
1 1 1    9   23   13 o  147.206   2.8582  217.854   8.2012  219.129   10.501  215.859   13.132  147.821   3.5519  146.592   4.4790 1.229095 5.716388 
1 1 1    9   23   14 o   56.218   3.1680   31.009   3.5013   27.941   4.4788   35.831   5.6148   52.741   4.2460   59.695   4.7029 -6.954510 6.336092 
1 1 1    9   23   15 o   59.736   3.0991   35.985   3.6025   36.406   4.6071   35.324   5.7792   60.222   3.8251   59.250   4.8770 0.9722786 6.198103 
1 1 1    9   23   16 o  117.103   3.5768  132.776   6.8544  129.036   7.6762  147.489   15.226  113.416   3.3841  120.790   6.3026 -7.373466 7.153625 
1 1 1    9   23   17 o   28.260   6.2848   8.0679   3.3342   8.4728   3.6308   5.8893   8.4224   28.374   6.5296   28.146   10.741 0.2282467 12.56961 
1 1 1    9   23   18 o   67.054   3.5700   46.669   4.4938   49.568   5.5800   41.320   7.5804   70.214   3.9736   63.894   5.9320 6.319607 7.139917 
1 1 1    9   23   19 o   42.201   3.4745   18.194   2.8597   19.076   3.7117   16.905   4.4859   43.523   4.2641   40.878   5.4869 2.644405 6.949008 
1 1 1    9   23   20 o   78.597   3.0090   62.134   4.7236   57.819   6.5392   66.842   6.8307   75.740   4.3168   81.454   4.1930 -5.713585 6.018002 
1 1 1    9   23   21 o   74.274   4.1182   56.649   6.0496   48.431   8.7190   64.278   8.4009   68.918   6.3256   79.631   5.2749 -10.71278 8.236373 
1 1 1    9   23   22 o  172.192   4.1729  302.081   13.143  301.885   15.700  302.540   24.028  172.763   4.5438  171.622   7.0004 1.140930 8.345758 
1 1 1    9   23   23 o   14.179   4.7661  -0.0456   1.2095   0.0555   1.2268  -3.5504   7.2222   9.1672   3.8775   19.191   8.7079 -10.02346 9.532143 
1 1 1    9   23   24 o   89.196   3.6822   75.159   5.7259   69.647   6.5364   93.339   11.872   83.021   3.9366   95.371   6.2240 -12.35016 7.364437 
1 1 1    9   23   25 o   14.985   6.4653  -0.2122   3.5315  -0.2122   3.5315  ?   ?    14.985   6.4653  ?   ?       ?      ? 
1 1 1    9   23   26 o  127.309   3.0475  159.494   6.8660  154.115   7.9631  175.079   13.555  123.649   3.2200  130.970   5.1750 -7.320747 6.094990 
1 1 1    9   23   27 o   53.646   3.7913   29.286   4.0525   27.201   5.4504   31.865   6.0602   51.542   5.2873   55.750   5.4352 -4.207493 7.582614 
1 1 1    9   23   28 o   96.471   4.2445   95.811   8.1250   98.118   12.342   94.047   10.794   97.318   6.3411   95.624   5.6439 1.694412 8.488986 
1 1 1    9   23   29 o   60.922   4.6376   39.971   5.4053   32.946   8.4957   44.749   7.0064   55.848   7.6062   65.996   5.3082 -10.14799 9.275287 
1 1 1    9   23   30 o   69.837   4.3561   51.416   5.9635   47.998   9.2026   53.890   7.8301   67.485   6.8183   72.188   5.4234 -4.703766 8.712160 
1 1 1    9   23   31 o   21.705   5.3056   4.2677   2.7803   6.7572   4.5178   2.7501   3.5273   25.032   8.0018   18.379   6.9691 6.652487 10.61114 
1 1 1    9   23   32 o   79.454   3.5342   65.696   5.4555   66.878   6.9811   63.842   8.7434   80.718   4.3244   78.190   5.5911 2.527214 7.068314 
1 1 1    9   23   33 o   54.211   3.9812   31.435   4.1914   38.904   5.8533   23.574   6.0047   61.312   4.7733   47.110   6.3730 14.20235 7.962436 
1 1 1    9   23   34 o   61.003   3.7179   39.039   4.4864   39.571   5.9541   38.339   6.8241   61.701   4.8249   60.305   5.6579 1.396080 7.435880 
1 1 1    9   23   35 o   56.984   4.9691   34.042   5.6632   34.042   5.6632  ?   ?    56.984   4.9691  ?   ?       ?      ? 
1 1 1    9   23   36 o   14.882   4.5499   0.2358   2.4445  -0.0891   3.8851   0.4487   3.1452   15.299   6.6914   14.466   6.1671 0.8322792 9.099870 
1 1 1    9   23   37 o   30.500   5.2043   10.796   3.1409   11.462   4.5434   10.185   4.3470   31.422   7.3526   29.577   7.3674 1.845390 10.40862 
1 1 1    9   23   38 o   57.007   3.9889   35.922   4.4282   42.789   6.1040   28.294   6.4339   63.485   4.8074   50.529   6.3665 12.95537 7.977743 
1 1 1    9   23   39 o   32.591   5.1076   12.488   3.2463   13.838   4.6688   11.225   4.5170   34.480   7.0140   30.702   7.4266 3.778311 10.21517 
1 1 1    9   23   40 o   45.473   4.8462   24.512   4.1098   30.182   5.6440   18.113   5.9962   52.598   5.3652   38.348   8.0721 14.24938 9.692479 
1 1 1    9   23   41 o   46.443   5.3433   23.718   4.9632   23.718   4.9632  ?   ?    46.443   5.3433  ?   ?       ?      ? 
1 1 1    9   23   42 o   41.242   8.4472   21.743   6.7275   21.743   6.7275  ?   ?    41.242   8.4472  ?   ?       ?      ? 
1 1 1    9   23   43 o   14.356   6.6564  -1.8018   4.5646  -1.8018   4.5646  ?   ?    14.356   6.6564  ?   ?       ?      ? 
1 1 1    9   23   44 o   23.087   7.5702   6.8845   4.0321   6.8845   4.0321  ?   ?    23.087   7.5702  ?   ?       ?      ? 
1 1 1    9   23   45 o   14.825   6.7197  -0.0497   4.2896  -0.0497   4.2896  ?   ?    14.825   6.7197  ?   ?       ?      ? 
1 1 1    9   23   46 o   37.094   7.0876   17.694   5.0700   17.694   5.0700  ?   ?    37.094   7.0876  ?   ?       ?      ? 
1 1 1    9   24    0 o   12.261   5.3338   1.3183   3.5072   1.3183   3.5072   1.3183   3.5072   12.261   7.5431   12.261   7.5431 -0.000000 0.000000 
1 1 1    9   24    1 o   89.311   2.8628   80.577   5.0308   76.485   7.7382   83.573   6.6209   87.308   4.4315   91.315   3.6254 -4.006546 5.725526 
1 1 1    9   24    2 o  105.906   2.5143  112.381   5.3248  110.043   7.4698  114.797   7.5925  104.786   3.5643  107.026   3.5470 -2.240280 5.028501 
1 1 1    9   24    3 f  122.841   2.7958  150.223   6.7349  156.736   10.728  145.986   8.6526  124.993   4.2914  120.689   3.5846 4.303871 5.591546 
1 1 1    9   24    4 o  198.274   3.1232  394.139   12.162  396.278   19.120  392.686   15.761  198.662   4.8122  197.886   3.9824 0.7755585 6.246341 
1 1 1    9   24    5 o   54.681   3.3888   30.700   3.6225   35.261   4.8996   25.200   5.3800   59.291   4.1319   50.071   5.3724 9.219311 6.777511 
1 1 1    9   24    6 o  195.877   3.1223  386.940   11.974  394.817   15.516  375.340   18.827  198.428   3.9097  193.326   4.8693 5.102127 6.244699 
1 1 1    9   24    7 o   94.395   2.8849   91.077   5.2863   97.621   6.8560   81.483   8.3015   98.695   3.4733   90.094   4.6071 8.600876 5.769728 
1 1 1    9   24    8 o  195.699   3.1071  384.092   11.945  382.957   15.493  385.755   18.758  195.408   3.9642  195.990   4.7856 -0.5819702 6.214198 
1 1 1    9   24    9 o  110.391   2.8475  121.731   6.1855  119.440   8.0221  125.090   9.7140  109.145   3.6750  111.637   4.3507 -2.492432 5.695096 
1 1 1    9   24   10 o   75.970   2.9882   59.652   4.3837   66.510   5.7258   49.940   6.8143   81.446   3.5151   70.493   4.8333 10.95370 5.976340 
1 1 1    9   24   11 o  135.807   2.8214  184.760   7.4938  183.393   9.6215  186.869   11.948  135.221   3.5577  136.392   4.3801 -1.171219 5.642890 
1 1 1    9   24   12 o   84.889   2.8342   71.993   4.6977   70.724   5.9989   74.004   7.5536   83.962   3.5724   85.815   4.4011 -1.852989 5.668449 
1 1 1    9   24   13 o  190.323   3.0693  362.139   11.464  354.549   14.772  373.629   18.176  187.913   3.9306  192.732   4.7153 -4.818832 6.138676 
1 1 1    9   24   14 o  142.912   2.8460  203.869   7.9741  198.911   10.248  211.475   12.694  140.781   3.6398  145.043   4.3761 -4.261520 5.691990 
1 1 1    9   24   15 o  139.386   2.8371  195.716   7.7152  197.585   9.9041  192.830   12.304  140.309   3.5294  138.463   4.4431 1.845932 5.674298 
1 1 1    9   24   16 o  206.393   4.4319  435.161   16.995  441.656   20.630  421.441   29.982  209.316   4.9280  203.470   7.3676 5.846252 8.863776 
1 1 1    9   24   17 o  193.802   3.3947  378.601   13.150  360.391   18.369  397.743   18.833  189.005   4.8594  198.600   4.7415 -9.594925 6.789347 
1 1 1    9   24   18 o   37.231   4.2612   12.771   2.9481   10.836   3.4764   17.728   5.5632   32.731   5.3106   41.731   6.6655 -8.999920 8.522378 
1 1 1    9   24   19 o   88.294   3.9086   76.943   5.9317   75.006   6.7882   83.200   12.199   86.304   3.9327   90.284   6.7560 -3.980164 7.817301 
1 1 1    9   24   20 o   44.936   5.7909   23.250   3.8624   24.446   4.2924   18.161   8.8544   49.200   4.3621   40.672   10.729 8.527916 11.58188 
1 1 1    9   24   21 o   90.042   5.9643   82.721   10.741   82.721   10.741  ?   ?    90.042   5.9643  ?   ?       ?      ? 
1 1 1    9   24   22 o   41.854   5.9107   17.893   4.9477   17.893   4.9477  ?   ?    41.854   5.9107  ?   ?       ?      ? 
1 1 1    9   24   23 o   73.084   3.1874   53.792   4.6590   53.792   4.6590  ?   ?    73.084   3.1874  ?   ?       ?      ? 
1 1 1    9   24   24 o   60.707   3.6303   36.715   4.3563   30.672   5.7095   45.136   6.7392   54.846   5.2051   66.568   5.0619 -11.72174 7.260538 
1 1 1    9   24   25 o   65.950   3.2477   46.803   3.7257   49.983   4.4005   38.754   7.0013   70.428   3.1241   61.472   5.6947 8.956455 6.495368 
1 1 1    9   24   26 o   31.122   4.1240   10.473   2.2972   10.991   2.7657   9.3228   4.1253   32.904   4.2027   29.341   7.0971 3.562769 8.248090 
1 1 1    9   24   27 o   43.641   3.5557   19.746   2.8875   20.249   3.5222   18.714   5.0427   44.688   3.9408   42.593   5.9195 2.094471 7.111320 
1 1 1    9   24   28 o   28.772   5.7260   9.4830   3.6517   4.6670   5.9028   12.469   4.6478   23.629   8.9990   33.916   7.0828 -10.28637 11.45206 
1 1 1    9   24   29 o   90.551   3.6312   87.115   6.2397   94.424   7.9031   75.018   10.167   96.236   4.1061   84.867   5.9901 11.36990 7.262336 
1 1 1    9   24   30 o   58.653   3.7389   35.609   4.3503   35.633   5.8010   35.577   6.5760   58.805   4.9324   58.501   5.6204 0.3036041 7.477828 
1 1 1    9   24   31 f   35.205   5.0990   13.751   3.4560   13.119   5.1099   14.284   4.6919   34.243   7.6551   36.166   6.7379 -1.922188 10.19804 
1 1 1    9   24   32 o   21.763   5.1668   4.8496   2.8191   2.1013   4.2991   6.9228   3.7340   18.528   7.4872   24.997   7.1223 -6.468632 10.33368 
1 1 1    9   24   33 o   34.196   4.8540   12.885   3.2586   10.952   4.6076   14.819   4.6092   31.082   7.4894   37.309   6.1770 -6.226952 9.708049 
1 1 1    9   24   34 o   30.117   7.0862   10.278   4.2019   10.278   4.2019  ?   ?    30.117   7.0862  ?   ?       ?      ? 
1 1 1    9   24   35 o   50.692   3.9135   27.463   3.9263   27.847   5.2228   26.965   5.9539   51.346   5.0860   50.038   5.9494 1.308121 7.827059 
1 1 1    9   24   36 o   36.244   4.6785   14.902   3.2616   18.105   4.5385   11.482   4.6905   41.143   5.5155   31.346   7.5587 9.797171 9.357054 
1 1 1    9   24   37 o   20.332   5.2302   4.3489   2.7503   3.9348   4.2392   4.6499   3.6142   20.042   7.6281   20.622   7.1575 -0.5801411 10.46032 
1 1 1    9   24   38 f   26.648   5.3963   8.5424   3.0368   7.6197   4.4575   9.3415   4.1484   25.219   7.9352   28.076   7.3152 -2.857092 10.79252 
1 1 1    9   24   39 o   27.325   5.4897   9.1540   3.1323   9.2276   4.6386   9.0924   4.2469   27.303   7.9903   27.347   7.5300 -0.4365921E-01 10.97934 
1 1 1    9   24   40 o   20.769   5.5198   4.2128   3.2082   7.4381   4.8847   1.7661   4.2544   24.356   8.3322   17.183   7.2420 7.172569 11.03960 
1 1 1    9   24   41 o   16.436   7.3321  -0.0000   4.9179  -0.0000   4.9179  ?   ?    16.436   7.3321  ?   ?       ?      ? 
1 1 1    9   24   42 o   30.543   10.604   14.701   7.9336   14.701   7.9336  ?   ?    30.543   10.604  ?   ?       ?      ? 
1 1 1    9   24   43 o   25.438   8.3805   8.9347   4.9415   8.9347   4.9415  ?   ?    25.438   8.3805  ?   ?       ?      ? 
1 1 1    9   24   44 f   17.325   7.5766   1.9724   4.9794   1.9724   4.9794  ?   ?    17.325   7.5766  ?   ?       ?      ? 
1 1 1    9   24   45 o   14.053   6.4565  -0.9159   4.1738  -0.9159   4.1738  ?   ?    14.053   6.4565  ?   ?       ?      ? 
1 1 1    9   24   46 o   22.235   10.759   8.4585   14.724   8.4585   14.724  ?   ?    22.235   10.759  ?   ?       ?      ? 
1 1 1    9   25    0 o   95.721   2.5453   92.123   6.8700   92.123   6.8700   92.123   6.8700   95.721   3.5996   95.721   3.5996 -0.000000 0.000000 
1 1 1    9   25    1 o   97.914   2.5389   96.149   4.9693   99.064   6.9975   93.182   7.0581   99.417   3.5193   96.411   3.6604 3.005615 5.077780 
1 1 1    9   25    2 o  160.445   2.6363  258.087   8.4574  258.285   12.096  257.898   11.829  160.500   3.7684  160.389   3.6876 0.1112976 5.272502 
1 1 1    9   25    3 o   77.593   2.6137   60.392   4.0538   59.261   5.7989   61.474   5.6691   76.878   3.7715   78.308   3.6197 -1.430191 5.227489 
1 1 1    9   25    4 o  120.622   2.7522  144.665   6.5260  152.558   10.337  139.434   8.4149  123.306   4.1918  117.938   3.5675 5.367828 5.504374 
1 1 1    9   25    5 o   94.739   2.9050   90.169   5.3245   89.611   8.6995   90.503   6.7328   94.463   4.6047   95.014   3.5431 -0.5509186 5.810041 
1 1 1    9   25    6 o   69.844   3.1167   50.428   4.1741   43.230   6.6614   55.082   5.3560   65.572   5.0794   74.115   3.6133 -8.543350 6.233490 
1 1 1    9   25    7 o  137.949   2.8278  191.678   7.6799  195.108   10.064  186.896   11.884  139.478   3.6076  136.421   4.3556 3.057251 5.655632 
1 1 1    9   25    8 o   37.245   4.3898   14.175   3.1521   11.130   4.3042   17.696   4.6288   32.577   6.8256   41.914   5.5219 -9.337139 8.779528 
1 1 1    9   25    9 o  215.520   3.2658  463.909   13.823  451.315   17.821  482.936   21.904  211.970   4.2036  219.069   4.9992 -7.098953 6.531640 
1 1 1    9   25   10 o   65.523   3.1092   44.012   3.9787   48.351   5.2650   38.236   6.0748   69.405   3.7930   61.641   4.9276 7.764519 6.218345 
1 1 1    9   25   11 o  106.787   3.0514  114.500   6.5140  110.415   9.0615  118.869   9.3707  104.817   4.3225  108.758   4.3081 -3.940277 6.102757 
1 1 1    9   25   12 o  196.372   3.3764  388.154   13.257  398.150   18.724  378.108   18.771  198.925   4.7063  193.819   4.8425 5.106186 6.752722 
1 1 1    9   25   13 o   38.324   4.6686   15.901   3.3526   10.706   4.9623   20.263   4.5474   31.806   7.8406   44.843   5.0703 -13.03756 9.337206 
1 1 1    9   25   14 o   63.877   3.2811   41.098   4.1912   41.889   5.9317   40.309   5.9229   64.495   4.5985   63.260   4.6814 1.235413 6.562183 
1 1 1    9   25   15 o  232.132   4.6981  554.198   20.258  565.991   24.633  529.557   35.607  236.717   5.2030  227.546   7.8241 9.171280 9.396119 
1 1 1    9   25   16 f  178.811   4.7429  325.283   16.921  322.746   23.104  328.218   24.851  178.163   6.4839  179.460   6.9239 -1.296310 9.485799 
1 1 1    9   25   17 f  107.755   3.9950  121.065   7.5867  125.143   8.9296  110.482   14.385  111.478   4.0051  104.032   6.9137 7.446487 7.990000 
1 1 1    9   25   18 o   84.899   3.3749   72.486   5.7305   72.486   5.7305  ?   ?    84.899   3.3749  ?   ?       ?      ? 
1 1 1    9   25   19 o   42.277   4.6052   18.082   3.8938   18.082   3.8938  ?   ?    42.277   4.6052  ?   ?       ?      ? 
1 1 1    9   25   20 o  202.325   4.0251  413.256   16.288  413.256   16.288  ?   ?   202.325   4.0251  ?   ?       ?      ? 
1 1 1    9   25   21 o   35.632   4.6755   13.225   3.1836   11.864   4.1753   15.116   4.9205   33.470   6.4682   37.795   6.7530 -4.324577 9.351001 
1 1 1    9   25   22 o  100.376   2.6845  101.456   5.2294  100.396   6.6230  103.211   8.5218   99.804   3.3180  100.948   4.2209 -1.144508 5.368906 
1 1 1    9   25   23 o   84.800   3.7824   73.232   6.0132   73.937   10.535   72.892   7.3235   84.800   6.2114   84.801   4.3180 -0.1136780E-02 7.564867 
1 1 1    9   25   24 o   32.894   5.8685   11.008   3.3034   13.150   7.3066   10.457   3.7035   34.420   10.014   31.367   6.1218 3.052498 11.73700 
1 1 1    9   25   25 o   18.531   4.2946   3.4596   1.7562   3.7432   2.0799   2.7553   3.2782   18.851   5.2979   18.212   6.7607 0.6391106 8.589228 
1 1 1    9   25   26 o   51.225   3.3111   26.164   3.2402   24.826   3.9831   28.782   5.5717   49.463   4.0263   52.987   5.2576 -3.523903 6.622221 
1 1 1    9   25   27 o   35.954   4.0843   13.207   2.5580   12.787   2.9954   14.338   4.9161   35.447   4.2253   36.462   6.9908 -1.014744 8.168512 
1 1 1    9   25   28 o   75.345   2.9817   57.732   3.9412   57.496   4.5824   58.404   7.7252   75.419   3.0380   75.270   5.1316 0.1490860 5.963455 
1 1 1    9   25   29 o   76.146   3.5690   60.045   5.3559   61.159   7.0452   58.519   8.2439   77.202   4.5629   75.091   5.4893 2.110954 7.138094 
1 1 1    9   25   30 o   72.058   3.6036   54.276   5.0930   56.451   6.6742   51.244   7.8804   74.080   4.5047   70.037   5.6259 4.043274 7.207205 
1 1 1    9   25   31 o   17.042   4.6199   1.8394   2.3747  -0.6880   3.4984   3.9990   3.2337   14.217   6.2779   19.868   6.7795 -5.650253 9.239758 
1 1 1    9   25   32 f   40.048   4.6370   17.458   3.6138   16.111   5.1877   18.728   5.0371   38.078   7.0766   42.017   5.9941 -3.938328 9.274024 
1 1 1    9   25   33 o   24.374   5.3386   6.7134   2.9110   5.3846   4.3328   7.8068   3.9302   22.523   7.8350   26.225   7.2538 -3.702061 10.67727 
1 1 1    9   25   34 o   22.958   4.8197   4.5795   2.7180   10.846   4.3074   0.4330   3.5037   30.771   7.1324   15.145   6.4843 15.62656 9.639341 
1 1 1    9   25   35 o   29.454   5.3853   9.7498   3.2176   13.578   5.0267   7.0926   4.1880   34.158   7.5590   24.750   7.6724 9.407654 10.77054 
1 1 1    9   25   36 o   22.914   5.4023   5.2773   2.8944   9.0264   4.8301   3.1768   3.6154   27.332   8.1935   18.496   7.0431 8.836025 10.80455 
1 1 1    9   25   37 o   31.107   6.4072   10.169   3.7328   17.675   7.7896   7.9317   4.2529   36.422   10.258   25.792   7.6796 10.63047 12.81431 
1 1 1    9   25   38 o   24.373   5.7517   6.8630   3.1479   8.5479   5.4568   6.0227   3.8537   26.107   8.8067   22.639   7.4009 3.468916 11.50349 
1 1 1    9   25   39 o   16.752   5.1294   0.4771   2.7150   3.6478   5.6039  -0.4954   3.1036   20.398   8.4368   13.107   5.8363 7.291050 10.25871 
1 1 1    9   25   40 o   17.312   7.1436   2.2135   4.0032   2.2135   4.0032  ?   ?    17.312   7.1436  ?   ?       ?      ? 
1 1 1    9   25   41 o   23.277   11.162   0.0000   14.887   0.0000   14.887  ?   ?    23.277   11.162  ?   ?       ?      ? 
1 1 1    9   25   42 o   16.364   6.9650   1.7548   4.0005   1.7548   4.0005  ?   ?    16.364   6.9650  ?   ?       ?      ? 
1 1 1    9   25   43 o   24.614   5.6198   8.0805   3.2651   5.6168   4.5740   10.640   4.6625   21.097   7.9546   28.131   7.9406 -7.034220 11.23965 
1 1 1    9   25   44 o   19.434   5.7250   3.7556   3.3514   2.4985   3.9386   7.0542   6.3799   16.751   7.0095   22.116   9.0537 -5.364056 11.44997 
1 1 1    9   25   45 o   21.722   10.579   4.1954   14.753   4.1954   14.753  ?   ?    21.722   10.579  ?   ?       ?      ? 
1 1 1    9   26    0 o  232.971   3.0587  544.528   20.140  544.528   20.140  544.528   20.140  232.971   4.3257  232.971   4.3257 -0.000000 0.000000 
1 1 1    9   26    1 o  122.511   2.5380  150.584   6.2167  149.090   8.8746  152.023   8.7112  121.909   3.6398  123.113   3.5379 -1.203827 5.075928 
1 1 1    9   26    2 o   84.259   2.6231   71.276   4.4176   69.292   6.2965   73.199   6.1994   83.097   3.7886   85.420   3.6288 -2.322945 5.246116 
1 1 1    9   26    3 o  175.473   2.7216  309.039   9.5488  318.455   13.551  299.752   13.458  178.136   3.8034  172.811   3.8939 5.325119 5.443184 
1 1 1    9   26    4 o   83.423   2.5963   69.757   4.3279   71.446   6.2843   68.233   5.9689   84.379   3.7239   82.468   3.6189 1.910843 5.192679 
1 1 1    9   26    5 o   76.290   2.6959   58.417   4.0975   58.430   6.0670   58.407   5.5561   76.285   3.9765   76.295   3.6412 -0.1006317E-01 5.391780 
1 1 1    9   26    6 o  238.530   4.4663  578.176   18.324  568.292   36.795  581.436   21.131  236.534   7.7780  240.527   4.3927 -3.992569 8.932656 
1 1 1    9   26    7 o   64.345   4.0269   38.433   4.3869   48.186   9.5328   35.812   4.9412   68.982   6.9096   59.709   4.1378 9.273674 8.053822 
1 1 1    9   26    8 o  136.981   3.8708  188.432   9.9810  191.305   17.396  187.022   12.186  137.573   6.3224  136.389   4.4675 1.183792 7.741565 
1 1 1    9   26    9 o  143.368   3.1344  206.610   8.9858  212.343   12.818  201.070   12.601  145.327   4.4100  141.409   4.4554 3.918304 6.268851 
1 1 1    9   26   10 o  101.920   4.3997  113.914   7.7971  125.789   9.3124   86.069   14.260  111.872   4.1621   91.968   7.7528 19.90460 8.799339 
1 1 1    9   26   11 o   35.669   6.4945   10.370   4.1718   7.1921   4.7284   21.534   8.8623   26.502   8.1397   44.836   10.122 -18.33400 12.98901 
1 1 1    9   26   12 o   17.237   5.4675  -2.2013   3.5964  -2.6576   4.3158  -1.1645   6.5057   14.666   6.6754   19.807   8.6611 -5.140570 10.93509 
1 1 1    9   26   13 o   76.975   4.1830   56.995   5.5798   54.159   6.3771   66.257   11.524   73.330   4.3482   80.621   7.1472 -7.290359 8.366005 
1 1 1    9   26   14 o   85.943   3.5152   74.229   6.0421   74.229   6.0421  ?   ?    85.943   3.5152  ?   ?       ?      ? 
1 1 1    9   26   15 o   58.323   4.5791   34.326   5.3414   34.326   5.3414  ?   ?    58.323   4.5791  ?   ?       ?      ? 
1 1 1    9   26   16 o   68.362   3.5020   47.014   4.7880   47.014   4.7880  ?   ?    68.362   3.5020  ?   ?       ?      ? 
1 1 1    9   26   17 o  140.323   3.5137  198.216   9.8611  198.216   9.8611  ?   ?   140.323   3.5137  ?   ?       ?      ? 
1 1 1    9   26   18 o   57.464   3.2840   31.492   3.4623   28.858   4.0724   38.363   6.5766   53.496   3.8062   61.432   5.3528 -7.935513 6.568093 
1 1 1    9   26   19 o   19.106   4.8637   2.9095   2.3061   2.0567   2.8681   4.4691   3.8788   16.592   6.2863   21.620   7.4234 -5.028095 9.727477 
1 1 1    9   26   20 o   46.455   3.4656   21.649   3.1840   17.583   4.2654   26.767   4.7849   41.556   5.1321   51.353   4.6588 -9.797184 6.931256 
1 1 1    9   26   21 o   71.441   3.0544   51.931   4.3383   53.947   5.8972   49.553   6.4047   73.019   4.0382   69.864   4.5837 3.154297 6.108746 
1 1 1    9   26   22 o   38.953   4.2252   16.808   2.9884   19.847   3.8511   12.209   4.7379   44.235   4.3530   33.672   7.2430 10.56263 8.450402 
1 1 1    9   26   23 o   99.896   3.7715  102.159   7.0900  102.205   12.298  102.136   8.6774   99.514   6.1788  100.277   4.3267 -0.7634506 7.543074 
1 1 1    9   26   24 o   30.789   5.9130   10.529   3.3116   8.9919   7.3068   10.927   3.7151   29.503   10.183   32.074   6.0134 -2.571440 11.82606 
1 1 1    9   26   25 o   67.153   4.3039   47.047   5.6569   44.432   8.8099   48.881   7.3791   65.297   6.7460   69.009   5.3465 -3.711334 8.607729 
1 1 1    9   26   26 o   68.690   3.1290   48.623   3.8608   49.301   4.5728   46.940   7.2046   69.835   3.2740   67.544   5.3332 2.291565 6.258000 
1 1 1    9   26   27 o   98.898   3.2044  101.997   5.5346  104.034   6.4622   96.390   10.722  101.383   3.1870   96.413   5.5602 4.970024 6.408804 
1 1 1    9   26   28 o   69.064   3.0339   47.202   3.8092   45.065   4.4843   52.740   7.2191   66.653   3.3639   71.475   5.0501 -4.821571 6.067885 
1 1 1    9   26   29 o   44.233   3.3590   19.746   2.6983   19.145   3.1858   21.273   5.0752   43.342   3.6752   45.124   5.6236 -1.781643 6.718066 
1 1 1    9   26   30 o   27.793   5.1415   8.4071   2.9349   11.397   4.4158   6.0410   3.9281   32.021   7.0837   23.565   7.4540 8.456078 10.28305 
1 1 1    9   26   31 o   37.066   5.0741   15.322   3.6234   14.197   5.0686   16.498   5.1817   35.540   7.3773   38.592   6.9687 -3.051224 10.14824 
1 1 1    9   26   32 o   77.829   3.6123   62.834   5.4864   60.464   6.9785   66.670   8.8777   76.286   4.5739   79.372   5.5924 -3.086403 7.224662 
1 1 1    9   26   33 o   32.343   5.1235   12.225   3.3671   16.319   4.6424   7.6810   4.8908   38.946   5.9601   25.739   8.3354 13.20696 10.24703 
1 1 1    9   26   34 o   24.886   5.4937   7.1140   3.2126   4.0698   4.6755   9.8367   4.4217   20.779   7.9811   28.994   7.5514 -8.215256 10.98733 
1 1 1    9   26   35 o   15.028   4.7047  -0.4686   2.8182  -1.6388   4.2519   0.4483   3.7638   14.561   6.6269   15.496   6.6798 -0.9350624 9.409354 
1 1 1    9   26   36 o   39.766   5.8712   18.537   4.4068   21.986   7.2467   16.514   5.5511   42.196   8.8680   37.336   7.6969 4.859585 11.74242 
1 1 1    9   26   37 o   15.858   4.9342  -1.7926   2.9646   3.6855   5.1782  -4.4636   3.6158   20.362   8.2216   11.354   5.4579 9.008091 9.868336 
1 1 1    9   26   38 o   51.514   4.2192   29.607   4.3073   29.505   5.7322   29.740   6.5280   51.787   5.5344   51.241   6.3699 0.5461464 8.438302 
1 1 1    9   26   39 o   11.834   5.6100  -3.3151   3.5739  -3.3151   3.5739  ?   ?    11.834   5.6100  ?   ?       ?      ? 
1 1 1    9   26   40 o   17.587   7.4426   2.0214   4.5238   2.0214   4.5238  ?   ?    17.587   7.4426  ?   ?       ?      ? 
1 1 1    9   26   41 o   29.253   12.706   18.765   13.815   18.765   13.815  ?   ?    29.253   12.706  ?   ?       ?      ? 
1 1 1    9   26   42 o   17.998   5.0487   3.1856   2.6223   4.0178   4.3363   2.7057   3.2926   19.211   7.6099   16.785   6.6368 2.425699 10.09742 
1 1 1    9   26   43 o   17.382   5.1103   1.5216   3.1838  -2.4554   4.2830   6.4329   4.7596   13.179   6.2073   21.585   8.1197 -8.406385 10.22054 
1 1 1    9   26   44 o   41.839   8.4623   0.0000   0.0000  ?   ?    24.480   6.8336  ?   ?    41.839   8.4623      ?      ? 
1 1 1    9   27    0 o   59.822   3.8801   36.824   6.4615   36.824   6.4615   36.824   6.4615   59.822   5.4872   59.822   5.4872 -0.000000 0.000000 
1 1 1    9   27    1 o   83.512   3.3881   70.183   5.6566   67.573   7.9735   72.828   8.0260   81.940   4.8654   85.083   4.7165 -3.143074 6.776290 
1 1 1    9   27    2 o   26.179   5.8914   6.8095   3.5470   4.8512   5.1383   8.5921   4.9024   23.678   8.5025   28.681   8.1574 -5.003019 11.78288 
1 1 1    9   27    3 o  187.218   3.4676  352.750   12.982  345.888   18.218  359.830   18.505  185.366   4.9142  189.070   4.8936 -3.704193 6.935122 
1 1 1    9   27    4 o   88.602   4.0154   76.564   6.8005   70.798   8.3269   88.112   11.785   83.853   4.9652   93.350   6.3120 -9.496956 8.030813 
1 1 1    9   27    5 o  119.568   3.2269  144.363   7.6803  159.085   10.801  129.304   10.923  125.799   4.2928  113.337   4.8190 12.46169 6.453793 
1 1 1    9   27    6 o  133.880   3.1916  179.806   8.5193  160.799   11.741  200.943   12.381  126.405   4.6441  141.355   4.3794 -14.95000 6.383272 
1 1 1    9   27    7 o   86.441   3.3316   75.095   5.7536   80.029   8.3268   70.587   7.9592   89.159   4.6696   83.724   4.7532 5.434700 6.663225 
1 1 1    9   27    8 o   59.057   3.6432   35.111   4.2629   34.674   5.6400   35.693   6.5107   58.662   4.8072   59.451   5.4757 -0.7892265 7.286425 
1 1 1    9   27    9 o  128.139   4.4058  165.324   11.291  165.324   11.291  ?   ?   128.139   4.4058  ?   ?       ?      ? 
1 1 1    9   27   10 f   90.852   4.2793   83.111   7.7756   83.111   7.7756  ?   ?    90.852   4.2793  ?   ?       ?      ? 
1 1 1    9   27   11 o   18.477   6.8152   2.7646   3.3207   2.7646   3.3207  ?   ?    18.477   6.8152  ?   ?       ?      ? 
1 1 1    9   27   12 o   48.849   4.8845   25.333   3.6547   25.783   4.0995   23.588   8.0669   50.605   4.0505   47.093   8.8897 3.512486 9.768952 
1 1 1    9   27   13 o   29.266   5.9898   9.0114   3.3850   9.0114   3.3850  ?   ?    29.266   5.9898  ?   ?       ?      ? 
1 1 1    9   27   14 o   75.023   4.3038   56.805   6.4577   56.805   6.4577  ?   ?    75.023   4.3038  ?   ?       ?      ? 
1 1 1    9   27   15 o  105.639   2.9980  112.653   6.3313  111.694   8.8074  113.678   9.1078  105.187   4.1866  106.091   4.2924 -0.9043045 5.996013 
1 1 1    9   27   16 o   21.282   4.8560   4.5517   2.3457   4.7137   3.1298   4.3440   3.5433   21.434   6.6303   21.130   7.0965 0.3040237 9.711918 
1 1 1    9   27   17 o   96.051   3.0111   93.337   5.7765   94.586   7.9953   91.972   8.3549   96.755   4.1318   95.348   4.3813 1.407005 6.022207 
1 1 1    9   27   18 o  107.464   2.9830  116.998   6.4007  119.700   8.8651  114.056   9.2510  108.804   4.0739  106.123   4.3586 2.680145 5.966095 
1 1 1    9   27   19 o   37.033   4.1766   13.412   2.9403   11.026   3.6444   17.862   4.9766   32.336   5.8499   41.730   5.9628 -9.393925 8.353252 
1 1 1    9   27   20 o   97.719   3.4418   98.290   6.4956   92.440   10.483  101.937   8.2760   95.096   5.5116  100.342   4.1239 -5.245934 6.883615 
1 1 1    9   27   21 o   50.309   3.4102   26.054   3.3465   27.148   4.3379   24.446   5.2593   51.740   4.1920   48.878   5.3800 2.861988 6.820340 
1 1 1    9   27   22 o   45.917   4.9048   20.330   4.1666   26.389   7.8610   17.963   4.9135   50.066   7.8506   41.769   5.8818 8.297234 9.809556 
1 1 1    9   27   23 f   53.956   3.0374   29.259   3.0930   28.605   3.7743   30.595   5.3968   53.187   3.5481   54.725   4.9309 -1.537655 6.074775 
1 1 1    9   27   24 o   85.136   2.7974   73.322   4.6229   72.586   5.8582   74.537   7.5265   84.719   3.4574   85.554   4.3987 -0.8355331 5.594822 
1 1 1    9   27   25 o   78.214   3.1825   62.158   4.4362   61.753   5.2017   63.238   8.4959   78.123   3.3291   78.304   5.4249 -0.1809235 6.364967 
1 1 1    9   27   26 o   83.464   3.6041   71.488   5.9195   69.793   7.6759   73.976   9.2983   82.462   4.6542   84.466   5.5041 -2.004448 7.208108 
1 1 1    9   27   27 o   38.844   4.5382   18.237   2.8626   20.655   3.3743   12.029   5.4067   45.039   3.7460   32.650   8.2674 12.38865 9.076454 
1 1 1    9   27   28 o   20.180   5.2170   3.8047   2.7657   2.2806   4.5231   4.7148   3.4951   19.089   7.6937   21.271   7.0481 -2.182642 10.43404 
1 1 1    9   27   29 o   69.503   3.1942   50.278   3.9662   50.883   4.6829   48.742   7.4601   70.739   3.3100   68.266   5.4640 2.472481 6.388358 
1 1 1    9   27   30 o   27.558   3.9494   7.0317   1.9223   5.4545   2.2280   11.627   3.8029   22.453   5.0795   32.663   6.0488 -10.20958 7.898705 
1 1 1    9   27   31 o   18.924   4.9729   3.2698   2.5106   3.7742   3.6932   2.8365   3.4231   19.747   7.1968   18.100   6.8647 1.646990 9.945745 
1 1 1    9   27   32 o   23.548   5.5227   6.2658   3.0421   5.3218   4.7820   6.9075   3.9427   22.523   8.1910   24.573   7.4100 -2.049702 11.04539 
1 1 1    9   27   33 o   17.738   4.9707   2.4138   2.6050   2.7320   3.8964   2.1566   3.5031   18.356   7.2317   17.121   6.8216 1.234358 9.941456 
1 1 1    9   27   34 o   42.739   5.4760   22.405   4.3215   16.249   6.8195   26.537   5.5864   35.885   9.3926   49.592   5.6324 -13.70635 10.95195 
1 1 1    9   27   35 o   32.252   5.9556   13.395   3.8760   10.327   6.6908   14.944   4.7551   28.439   9.7512   36.065   6.8404 -7.626040 11.91118 
1 1 1    9   27   36 o   59.028   3.9313   37.968   4.6241   38.092   6.2930   37.823   6.8173   59.352   5.3014   58.704   5.8065 0.6486626 7.862604 
1 1 1    9   27   37 o   46.570   4.6750   25.091   4.1676   20.424   5.9252   29.661   5.8630   41.293   7.4467   51.848   5.6541 -10.55445 9.349944 
1 1 1    9   27   38 o   25.304   7.5073   7.9316   4.0692   7.9316   4.0692  ?   ?    25.304   7.5073  ?   ?       ?      ? 
1 1 1    9   27   39 o   19.281   7.6518   3.6876   4.3916   3.6876   4.3916  ?   ?    19.281   7.6518  ?   ?       ?      ? 
1 1 1    9   27   40 o   19.883   8.9396   2.1925   7.4404   2.1925   7.4404  ?   ?    19.883   8.9396  ?   ?       ?      ? 
1 1 1    9   27   41 o   22.793   4.8426   5.7319   2.7586   11.235   4.1362   1.3234   3.7022   29.968   7.0173   15.618   6.6754 14.35039 9.685246 
1 1 1    9   27   42 o   14.040   4.5464  -0.8815   2.7598  -1.8563   3.4632   0.8148   4.5686   12.218   5.7160   15.862   7.0716 -3.644335 9.092888 
1 1 1    9   27   43 o   22.296   6.9769   6.1839   5.3301   11.202   11.354   4.7656   6.0366   24.465   11.019   20.127   8.5610 4.337664 13.95380 
1 1 1    9   28    0 o   37.386   4.1914   14.839   4.1647   14.839   4.1647   14.839   4.1647   37.386   5.9276   37.386   5.9276 -0.000000 0.000000 
1 1 1    9   28    1 o  124.771   2.5640  156.500   6.3925  152.084   9.1490  160.713   8.9354  123.036   3.7180  126.507   3.5316 -3.471107 5.127933 
1 1 1    9   28    2 o   87.328   2.8550   76.942   4.9228   78.378   6.4998   75.010   7.5389   88.327   3.6794   86.328   4.3664 1.999840 5.709966 
1 1 1    9   28    3 o   83.306   2.8164   70.345   4.6252   73.563   6.1322   66.099   7.0445   85.577   3.5828   81.035   4.3466 4.542656 5.632877 
1 1 1    9   28    4 o   79.383   2.7842   62.177   4.3775   54.549   5.7326   72.845   6.7798   73.658   3.8914   85.108   3.9831 -11.45004 5.568452 
1 1 1    9   28    5 o   65.199   2.9335   43.105   3.7778   45.176   5.0384   40.445   5.7095   67.038   3.7578   63.359   4.5056 3.678707 5.867043 
1 1 1    9   28    6 o  128.719   3.3986  164.797   7.9091  161.731   9.3242  172.662   14.934  126.848   3.6753  130.590   5.7178 -3.742752 6.797129 
1 1 1    9   28    7 o   35.109   4.1751   12.572   2.8560   10.935   3.8623   14.547   4.2423   32.309   6.1983   37.909   5.5954 -5.600296 8.350299 
1 1 1    9   28    8 o   17.463   4.8704   1.7234   2.5080   1.2145   3.3876   2.3407   3.7309   16.433   6.6438   18.493   7.1235 -2.060215 9.740855 
1 1 1    9   28    9 o   60.290   3.4797   37.347   3.8849   38.458   4.7209   35.017   6.8376   61.824   3.8180   58.757   5.8186 3.067719 6.959405 
1 1 1    9   28   10 o   46.625   4.6911   21.605   4.3007   25.295   6.8963   19.256   5.5015   49.759   6.9297   43.491   6.3249 6.268166 9.382223 
1 1 1    9   28   11 o   43.682   4.8645   21.421   3.4803   16.776   6.7309   23.116   4.0659   39.495   8.7530   47.869   4.2469 -8.374340 9.728902 
1 1 1    9   28   12 o  131.564   3.3962  168.728   7.9239  189.332   15.674  161.654   9.1839  136.421   5.7448  126.707   3.6240 9.713776 6.792358 
1 1 1    9   28   13 o   91.995   3.1350   84.902   5.7442   78.343   7.7084   93.093   8.6140   88.043   4.3776   95.948   4.4889 -7.904968 6.270096 
1 1 1    9   28   14 o   64.453   3.0126   42.958   3.7731   36.975   5.8221   47.290   4.9544   60.400   4.8196   68.507   3.6159 -8.107254 6.025254 
1 1 1    9   28   15 o   72.134   2.8470   52.452   4.0762   53.344   6.1776   51.764   5.4247   72.635   4.2525   71.633   3.7865 1.001953 5.693934 
1 1 1    9   28   16 o   90.363   2.7529   82.791   4.9168   80.378   7.4900   84.618   6.5177   89.127   4.2019   91.600   3.5577 -2.472816 5.505724 
1 1 1    9   28   17 o   88.050   3.0012   78.973   5.2545   85.353   7.2685   71.990   7.6050   91.870   3.9559   84.230   4.5144 7.639473 6.002375 
1 1 1    9   28   18 o  124.367   3.0403  156.673   7.5600  151.557   10.570  162.030   10.817  122.281   4.3222  126.453   4.2769 -4.172173 6.080605 
1 1 1    9   28   19 o   44.348   3.3388   19.606   2.9166   17.832   3.7519   22.315   4.6367   41.902   4.4770   46.794   4.9544 -4.892288 6.677510 
1 1 1    9   28   20 o   63.331   3.5118   40.043   4.3099   37.504   5.3887   44.551   7.1799   60.737   4.4361   65.925   5.4455 -5.187630 7.023696 
1 1 1    9   28   21 o   52.082   3.7345   28.061   3.8190   21.967   5.3807   34.248   5.4213   46.192   5.8242   57.972   4.6758 -11.78010 7.468912 
1 1 1    9   28   22 o   27.592   4.4864   8.0865   2.3399   7.8713   2.8996   8.4883   3.9620   27.218   5.5191   27.967   7.0746 -0.7488766 8.972791 
1 1 1    9   28   23 o   98.996   2.7329   98.792   5.2295   96.945   6.5715  101.982   8.6355   97.919   3.3556  100.073   4.3146 -2.154068 5.465842 
1 1 1    9   28   24 o   83.384   2.8620   72.139   4.5563   75.697   5.7410   66.085   7.4890   86.463   3.3199   80.305   4.6628 6.157829 5.723974 
1 1 1    9   28   25 o   46.372   3.5129   22.033   2.9602   21.859   3.5154   22.457   5.4881   46.344   3.7927   46.399   5.9141 -0.5435562E-01 7.025725 
1 1 1    9   28   26 o   41.082   3.8134   17.687   2.7631   17.868   3.2381   17.201   5.2994   41.850   3.8688   40.314   6.5727 1.535938 7.626811 
1 1 1    9   28   27 o   68.770   3.7264   48.640   5.0679   45.886   6.6159   52.551   7.8839   66.584   4.9681   70.956   5.5555 -4.371849 7.452882 
1 1 1    9   28   28 f   42.391   4.2904   21.112   2.9728   23.451   3.5240   15.341   5.5362   47.911   3.6777   36.870   7.7528 11.04068 8.580868 
1 1 1    9   28   29 o   38.104   4.0406   15.248   2.6066   14.975   3.0210   16.047   5.1569   38.194   3.9547   38.014   7.0474 0.1803665 8.081198 
1 1 1    9   28   30 o   24.199   4.2516   5.8609   1.8777   5.0142   2.1925   8.1912   3.6371   21.440   5.1664   26.958   6.7537 -5.518145 8.503201 
1 1 1    9   28   31 o   32.272   3.5393   9.5042   2.0712   6.8599   2.4377   16.369   3.9278   25.128   5.0281   39.417   4.9824 -14.28855 7.078570 
1 1 1    9   28   32 o   45.023   5.6219   25.743   4.5791   14.621   7.1381   33.521   5.9692   33.933   9.9061   56.113   5.3189 -22.18032 11.24376 
1 1 1    9   28   33 o   29.035   6.0173   10.424   3.6001   9.3015   6.6714   10.885   4.2761   27.471   9.7058   30.600   7.1155 -3.128521 12.03462 
1 1 1    9   28   34 o   52.682   3.9083   29.821   4.0938   28.315   5.4525   31.766   6.1978   51.319   5.3123   54.045   5.7338 -2.726376 7.816502 
1 1 1    9   28   35 o   31.715   4.8438   11.425   3.1283   17.677   4.6903   6.4142   4.1986   40.116   5.8459   23.315   7.7249 16.80098 9.687563 
1 1 1    9   28   36 o   52.403   3.9510   29.934   4.1205   27.255   5.5072   33.341   6.2106   49.816   5.5275   54.991   5.6470 -5.174435 7.902046 
1 1 1    9   28   37 o   24.044   7.7098   7.1680   4.1918   7.1680   4.1918  ?   ?    24.044   7.7098  ?   ?       ?      ? 
1 1 1    9   28   38 o   15.846   6.9819   0.3686   4.2951   0.3686   4.2951  ?   ?    15.846   6.9819  ?   ?       ?      ? 
1 1 1    9   28   39 o   32.001   5.3627   13.175   3.3862   11.771   4.9877   14.375   4.6120   29.786   8.1422   34.215   6.9814 -4.429348 10.72546 
1 1 1    9   28   40 o   31.124   6.1109   12.861   3.7133   11.804   4.4326   15.348   6.7996   30.375   7.3626   31.872   9.7553 -1.496834 12.22181 
1 1 1    9   28   41 o   38.577   5.9656   20.031   4.3036   18.504   5.3057   22.967   7.3585   37.946   7.2504   39.208   9.4755 -1.261826 11.93119 
1 1 1    9   28   42 o   45.404   7.2183   31.615   6.2166   35.706   10.309   29.277   7.7927   45.546   11.346   45.263   8.9262 0.2833862 14.43665 
1 1 1    9   28   43 o   20.798   6.4156   0.3406   4.6723   17.389   9.1727  -5.6328   5.4295   28.500   11.130   13.097   6.3851 15.40342 12.83124 
1 1 1    9   29    0 f   17.907   6.4959   4.8089   4.1372   4.8089   4.1372   4.8089   4.1372   17.907   9.1866   17.907   9.1866 -0.000000 0.000000 
1 1 1    9   29    1 o   97.213   3.6589   97.222   6.7862  101.613   8.5284   89.643   11.204  100.431   4.2459   93.995   5.9600 6.436287 7.317778 
1 1 1    9   29    2 o   46.203   4.0487   21.541   3.7282   24.235   5.4580   19.185   5.1047   48.914   5.5791   43.491   5.8686 5.423340 8.097373 
1 1 1    9   29    3 o   55.831   3.5079   31.194   3.8954   34.413   5.8994   28.704   5.1869   58.350   5.0552   53.312   4.8647 5.038322 7.015716 
1 1 1    9   29    4 o  108.216   3.5622  117.853   7.4406  116.372   9.3433  120.422   12.302  107.439   4.3481  108.992   5.6435 -1.552742 7.124326 
1 1 1    9   29    5 o   24.387   5.0732   5.5176   2.6448   9.0625   4.3922   3.5011   3.3127   29.190   7.4876   19.585   6.8472 9.605074 10.14635 
1 1 1    9   29    6 o   66.507   3.0628   44.462   3.9568   45.264   6.4352   43.974   5.0173   66.922   4.8080   66.093   3.7956 0.8285980 6.125644 
1 1 1    9   29    7 o   53.175   3.5335   28.663   3.7287   33.352   5.3524   24.241   5.1974   57.449   4.6584   48.901   5.3143 8.548775 7.066962 
1 1 1    9   29    8 o   31.405   4.8665   10.464   2.9706   10.924   4.3123   10.049   4.0981   32.062   6.9216   30.748   6.8427 1.314232 9.732983 
1 1 1    9   29    9 o  112.975   2.7747  127.707   6.1540  133.717   9.7748  123.760   7.9208  115.081   4.2469  110.869   3.5721 4.211983 5.549468 
1 1 1    9   29   10 o   53.894   3.1885   29.029   3.3983   31.629   5.2949   27.208   4.4314   55.890   4.7370   51.898   4.2693 3.991871 6.376984 
1 1 1    9   29   11 o  104.434   3.0842  110.265   6.4419  109.771   9.0854  110.764   9.1352  104.199   4.3596  104.669   4.3639 -0.4692612 6.168455 
1 1 1    9   29   12 o   29.571   6.3208   9.3680   3.9860   8.1632   6.7378   10.017   4.9439   28.633   9.7859   30.508   8.0029 -1.875032 12.64163 
1 1 1    9   29   13 o  100.557   3.5155  103.173   6.2222  101.717   12.066  103.701   7.2624   99.696   6.0512  101.419   3.5804 -1.723442 7.031086 
1 1 1    9   29   14 o  100.324   2.8552  102.492   5.5841   98.484   8.8587  105.134   7.1930   98.551   4.4945  102.097   3.5227 -3.545380 5.710462 
1 1 1    9   29   15 o   36.969   3.8024   14.812   2.5799   19.713   3.5746   9.4822   3.7274   44.138   4.0493   29.799   6.4370 14.33921 7.604706 
1 1 1    9   29   16 o   42.014   3.2502   17.918   2.7174   15.633   3.7791   20.366   3.9103   39.208   4.8193   44.819   4.3624 -5.610455 6.500455 
1 1 1    9   29   17 o   68.503   3.2179   48.576   4.0931   50.238   4.9937   45.173   7.1452   70.537   3.5398   66.470   5.3748 4.066803 6.435711 
1 1 1    9   29   18 o   20.006   4.8220   3.7528   2.3168   4.9373   3.5011   2.8300   3.0903   21.936   7.0473   18.076   6.5836 3.860706 9.644032 
1 1 1    9   29   19 o   73.418   2.5761   54.849   3.7584   58.814   5.1648   50.385   5.4797   76.313   3.3839   70.523   3.8850 5.789932 5.152111 
1 1 1    9   29   20 o   20.394   4.9995   3.8120   2.5153   5.3304   3.7492   2.5691   3.3920   22.704   7.2926   18.083   6.8408 4.620630 9.998908 
1 1 1    9   29   21 o  121.639   3.6613  155.830   7.7162  143.226   15.008  160.358   8.9963  117.410   6.3913  125.868   3.5737 -8.457565 7.322587 
1 1 1    9   29   22 o   95.255   2.6801   90.247   5.0044   83.336   6.3736  101.357   8.0808   90.697   3.5137   99.813   4.0480 -9.116386 5.360246 
1 1 1    9   29   23 o   73.032   2.8105   53.942   3.9920   52.629   5.0586   56.111   6.4995   72.012   3.5123   74.052   4.3885 -2.040054 5.620966 
1 1 1    9   29   24 o   80.835   3.3302   67.337   4.7740   67.544   5.5973   66.785   9.1444   81.580   3.4306   80.089   5.7089 1.491234 6.660337 
1 1 1    9   29   25 o   41.553   4.1329   19.315   2.8316   20.451   3.3112   16.222   5.4628   44.795   3.6960   38.310   7.3935 6.484489 8.265870 
1 1 1    9   29   26 o   32.140   3.9695   10.773   2.2860   10.472   2.7304   11.478   4.1805   31.944   4.2738   32.337   6.6906 -0.3929825 7.939080 
1 1 1    9   29   27 o   97.461   3.2708   97.811   5.6979   97.124   6.6977   99.612   10.841   97.599   3.4312   97.324   5.5695 0.2756119 6.541584 
1 1 1    9   29   28 o   61.367   3.7858   39.580   4.6308   40.579   6.3513   38.447   6.7663   62.331   5.0949   60.404   5.6009 1.927006 7.571516 
1 1 1    9   29   29 o   52.691   3.3431   28.801   3.3456   28.379   4.1229   29.614   5.7249   52.475   3.9284   52.906   5.4104 -0.4306641 6.686168 
1 1 1    9   29   30 o   36.243   3.6481   13.159   2.5197   11.607   3.0595   16.430   4.4424   33.308   4.5927   39.178   5.6695 -5.869713 7.296259 
1 1 1    9   29   31 o   29.037   4.0666   8.4224   2.1019   7.1473   2.4658   11.811   4.0198   25.641   4.9861   32.433   6.4255 -6.792046 8.133163 
1 1 1    9   29   32 o   46.577   2.9135   20.223   2.5147   16.671   2.9546   29.559   4.7899   40.145   3.6800   53.010   4.5179 -12.86508 5.826963 
1 1 1    9   29   33 o   27.549   5.4179   9.6998   3.4010   4.2379   5.5696   12.947   4.2947   21.444   8.5811   33.654   6.6164 -12.21016 10.83573 
1 1 1    9   29   34 f   30.743   5.5645   11.514   3.3947   11.484   5.3737   11.534   4.3791   30.253   8.5201   31.233   7.1598 -0.9798832 11.12897 
1 1 1    9   29   35 o   39.546   6.4320   17.720   5.0872   17.720   5.0872  ?   ?    39.546   6.4320  ?   ?       ?      ? 
1 1 1    9   29   36 o   19.684   7.4804   4.1259   4.0715   4.1259   4.0715  ?   ?    19.684   7.4804  ?   ?       ?      ? 
1 1 1    9   29   37 o   24.939   7.9636   7.8757   4.4757   7.8757   4.4757  ?   ?    24.939   7.9636  ?   ?       ?      ? 
1 1 1    9   29   38 o   31.422   5.1493   12.017   3.1404   14.837   4.9636   10.135   4.0551   34.370   7.4313   28.473   7.1301 5.897482 10.29865 
1 1 1    9   29   39 o   37.871   6.5973   19.676   4.6916   23.310   8.4423   18.052   5.6433   38.449   10.630   37.294   7.8168 1.154873 13.19458 
1 1 1    9   29   40 f   49.279   4.4342   28.015   3.9107   16.317   5.1199   44.399   6.0592   35.450   7.4567   63.107   4.8007 -27.65689 8.868383 
1 1 1    9   29   41 o   30.074   7.3249   15.811   5.3353   15.695   8.2662   15.894   6.9850   29.114   10.750   31.035   9.9526 -1.920967 14.64970 
1 1 1    9   29   42 o   26.006   6.6852   9.5457   4.2577   17.854   7.8027   6.0232   5.0808   31.210   10.531   20.802   8.2382 10.40855 13.37043 
1 1 1    9   30    0 o   40.300   3.8082   17.214   4.2194   17.214   4.2194   17.214   4.2194   40.300   5.3857   40.300   5.3857 -0.000000 0.000000 
1 1 1    9   30    1 o   61.999   2.8657   38.755   3.5522   39.400   5.1033   38.148   4.9475   62.496   4.0829   61.502   4.0222 0.9931068 5.731334 
1 1 1    9   30    2 o   44.051   3.4586   19.637   3.0459   18.953   4.2442   20.363   4.3739   43.259   4.9055   44.843   4.8769 -1.583530 6.917239 
1 1 1    9   30    3 o   58.045   2.8709   33.965   3.3278   34.446   4.8563   33.539   4.5692   58.420   4.1564   57.670   3.9615 0.7498283 5.741869 
1 1 1    9   30    4 f   83.262   2.6400   69.871   4.3912   69.508   6.3555   70.202   6.0742   83.039   3.8268   83.485   3.6379 -0.4453659 5.280041 
1 1 1    9   30    5 o   94.886   2.8383   91.293   5.2654   93.081   6.8055   88.626   8.3107   96.143   3.5393   93.628   4.4382 2.515076 5.676579 
1 1 1    9   30    6 o   57.308   3.2072   33.526   3.6042   34.919   4.7173   31.572   5.5866   58.824   4.0097   55.792   5.0066 3.031521 6.414313 
1 1 1    9   30    7 o   76.938   2.6567   59.670   4.0844   63.092   5.8246   56.360   5.7290   79.120   3.6809   74.755   3.8318 4.364594 5.313331 
1 1 1    9   30    8 o  163.173   2.6477  268.503   8.6383  276.100   12.234  260.950   12.199  165.492   3.6962  160.854   3.7920 4.638245 5.295389 
1 1 1    9   30    9 o  157.940   2.6228  251.805   8.2736  237.109   11.716  266.426   11.686  153.298   3.8213  162.582   3.5938 -9.284180 5.245678 
1 1 1    9   30   10 o  107.914   2.8483  118.538   6.0305  122.492   7.8807  112.952   9.3676  110.221   3.5750  105.608   4.4351 4.612381 5.696507 
1 1 1    9   30   11 o  106.771   2.8069  115.562   5.8650  116.849   7.5772  113.639   9.2633  107.637   3.5198  105.904   4.3734 1.732910 5.613867 
1 1 1    9   30   12 o   89.118   4.0148   77.176   6.3453   72.754   7.3353   90.323   12.648   84.726   4.3288   93.510   6.7628 -8.783737 8.029587 
1 1 1    9   30   13 o   67.769   3.1393   47.450   4.1240   42.619   6.5009   50.704   5.3350   64.694   5.0243   70.844   3.7653 -6.149323 6.278652 
1 1 1    9   30   14 o   65.839   3.0903   43.962   3.9626   43.956   6.3691   43.966   5.0616   65.730   4.8449   65.948   3.8376 -0.2177429 6.180574 
1 1 1    9   30   15 o   81.690   2.8829   68.414   4.6071   63.372   7.1549   71.984   6.0214   78.964   4.5305   84.417   3.5665 -5.453415 5.765882 
1 1 1    9   30   16 o   82.307   2.5465   68.446   4.1894   67.357   5.8094   69.627   6.0472   81.635   3.5582   82.978   3.6439 -1.342857 5.092961 
1 1 1    9   30   17 o  106.420   2.5026  114.428   5.3251  111.145   7.4469  117.864   7.6177  104.854   3.5511  107.985   3.5272 -3.130844 5.005133 
1 1 1    9   30   18 o   53.362   2.8772   28.932   3.0667   30.251   4.3060   27.574   4.3685   54.622   3.9417   52.102   4.1923 2.519905 5.754308 
1 1 1    9   30   19 o   13.160   4.0202  -0.1882   1.9343  -0.0384   2.6601  -0.3564   2.8177   13.155   5.6417   13.166   5.7287 -0.1092243E-01 8.040306 
1 1 1    9   30   20 o   55.042   3.4926   30.770   3.8256   35.246   5.7095   27.124   5.1536   58.660   4.8666   51.423   5.0110 7.237331 6.985246 
1 1 1    9   30   21 o   34.593   4.2499   12.780   2.8415   14.079   3.8953   11.303   4.1540   36.926   5.2746   32.260   6.6652 4.665180 8.499739 
1 1 1    9   30   22 o   64.611   2.8762   42.214   3.5992   41.086   4.5292   44.146   5.9293   63.602   3.5606   65.619   4.5179 -2.017536 5.752342 
1 1 1    9   30   23 o   23.739   4.4814   6.2061   2.1521   6.6012   2.7734   5.6082   3.4120   24.692   5.7230   22.786   6.8976 1.906158 8.962716 
1 1 1    9   30   24 o   35.554   3.8274   13.332   2.4999   13.333   3.0754   13.329   4.2923   36.053   4.2651   35.054   6.3564 0.9984932 7.654717 
1 1 1    9   30   25 o   21.892   4.6694   4.4412   1.9735   3.5826   2.2636   7.1613   4.0291   18.399   5.6279   25.385   7.4525 -6.986759 9.338849 
1 1 1    9   30   26 o   40.346   3.7667   16.773   2.9849   15.617   3.8237   18.576   4.7760   38.727   4.9367   41.965   5.6905 -3.237663 7.533423 
1 1 1    9   30   27 o   84.841   3.0352   74.772   5.1149   79.667   7.0028   69.175   7.4886   88.025   3.9778   81.657   4.5854 6.367661 6.070304 
1 1 1    9   30   28 o   24.450   4.5273   6.7760   2.2377   7.3190   2.9541   6.0449   3.4278   25.702   5.8728   23.198   6.8918 2.503618 9.054623 
1 1 1    9   30   29 o   24.195   5.3723   6.7128   2.8134   6.2397   4.9648   6.9367   3.4146   23.713   8.3733   24.677   6.7332 -0.9640713 10.74469 
1 1 1    9   30   30 o   73.904   2.7428   54.689   3.9520   48.906   4.9656   64.682   6.5271   68.915   3.6027   78.892   4.1367 -9.977104 5.485599 
1 1 1    9   30   31 o   19.581   4.4092   4.2656   1.9069   4.5244   2.3408   3.7548   3.2882   20.127   5.6087   19.035   6.8050 1.091635 8.818476 
1 1 1    9   30   32 o   31.888   3.4241   10.465   2.0760   9.7483   2.5331   11.929   3.6229   30.529   4.1487   33.247   5.4485 -2.717833 6.848248 
1 1 1    9   30   33 o   23.493   6.5989   5.6897   4.1364   5.4703   4.7055   6.4356   8.6769   22.108   8.1169   24.879   10.407 -2.770685 13.19781 
1 1 1    9   30   34 o   61.069   5.1743   40.524   6.3198   40.524   6.3198  ?   ?    61.069   5.1743  ?   ?       ?      ? 
1 1 1    9   30   35 o   41.497   6.5109   20.012   4.5422   17.533   5.1276   29.046   9.7888   38.430   6.9241   44.565   11.028 -6.135101 13.02173 
1 1 1    9   30   36 o   29.665   5.0279   10.971   2.9773   8.6190   4.4573   12.866   4.0006   26.070   7.8822   33.261   6.2441 -7.190348 10.05573 
1 1 1    9   30   37 o   39.875   6.6833   17.298   4.6913   11.882   5.3159   36.366   9.9748   29.612   8.5179   50.138   10.301 -20.52666 13.36652 
1 1 1    9   30   38 o   26.498   5.9284   10.721   4.0739   3.3128   7.6909   13.610   4.8032   20.504   9.1572   32.493   7.5319 -11.98867 11.85682 
1 1 1    9   30   39 o   18.573   5.9304   1.9900   3.7843   2.8231   9.1996   1.8203   4.1518   20.676   9.5341   16.470   7.0553 4.206333 11.86074 
1 1 1    9   30   40 o   21.678   6.2555   6.4777   4.0767   4.6204   9.1079   6.9430   4.5589   21.036   9.6112   22.320   8.0094 -1.284790 12.51106 
1 1 1    9   30   41 o   41.843   6.5523   25.632   5.0920   28.364   9.1493   24.406   6.1290   40.009   11.068   43.677   7.0163 -3.667679 13.10467 
1 1 1    9   31    0 o   10.524   4.9287  -0.5151   3.6820  -0.5151   3.6820  -0.5151   3.6820   10.524   6.9702   10.524   6.9702 -0.000000 0.000000 
1 1 1    9   31    1 o  115.538   2.5718  134.652   5.9336  125.564   8.3610  143.873   8.4221  111.579   3.7467  119.496   3.5240 -7.916656 5.143569 
1 1 1    9   31    2 o   61.166   2.8346   37.827   3.4566   34.171   4.8608   41.568   4.9166   58.146   4.1798   64.185   3.8300 -6.039494 5.669177 
1 1 1    9   31    3 o   77.256   3.0055   61.388   4.5343   66.211   5.9588   54.753   6.9885   81.031   3.6769   73.482   4.7553 7.549637 6.011009 
1 1 1    9   31    4 o   63.342   3.1363   40.167   3.9360   37.510   5.1612   43.860   6.0848   60.900   4.2374   65.784   4.6249 -4.883175 6.272567 
1 1 1    9   31    5 o   65.641   3.0966   43.758   3.9780   44.297   5.1418   42.955   6.2785   66.232   3.8816   65.050   4.8259 1.182411 6.193239 
1 1 1    9   31    6 o   77.883   2.6587   61.273   4.1382   63.689   5.8338   58.826   5.8709   79.446   3.6715   76.319   3.8463 3.126938 5.317338 
1 1 1    9   31    7 o   75.976   2.6795   58.338   4.0672   57.396   5.8606   59.214   5.6490   75.363   3.8882   76.588   3.6879 -1.224709 5.359013 
1 1 1    9   31    8 o   12.042   3.8903  -1.8625   2.0847  -2.5124   3.1794  -1.3724   2.7611   12.078   5.5830   12.006   5.4192 0.7227898E-01 7.780642 
1 1 1    9   31    9 o   68.266   2.7548   47.066   3.7590   48.590   5.4304   45.664   5.2086   69.322   3.9168   67.211   3.8748 2.111137 5.509597 
1 1 1    9   31   10 o   72.209   2.6262   52.571   3.7872   56.772   5.4722   48.709   5.2466   74.986   3.6488   69.433   3.7782 5.552773 5.252497 
1 1 1    9   31   11 o   19.689   5.1068   2.9752   2.9143   5.5104   3.5830  -1.9813   5.0098   22.996   7.0902   16.383   7.3518 6.612495 10.21370 
1 1 1    9   31   12 o   33.961   4.6698   12.240   3.0963   13.742   4.2939   10.613   4.4690   36.578   5.8695   31.344   7.2649 5.234177 9.339669 
1 1 1    9   31   13 o  108.647   2.7805  118.467   5.9213  114.279   7.5908  124.977   9.4636  106.338   3.5692  110.955   4.2646 -4.616791 5.561082 
1 1 1    9   31   14 o   63.477   2.8097   40.837   3.5669   40.537   5.0279   41.141   5.0610   63.242   3.9751   63.712   3.9718 -0.4699707 5.619319 
1 1 1    9   31   15 o   25.650   4.3544   6.9084   2.2186   8.9865   3.3417   5.2704   2.9668   29.032   5.9600   22.268   6.3499 6.764061 8.708790 
1 1 1    9   31   16 o   92.217   2.9313   87.601   5.2046   81.493   8.4354   91.356   6.6135   89.375   4.7191   95.060   3.4786 -5.684753 5.862674 
1 1 1    9   31   17 o   69.759   3.1441   49.630   4.2274   49.375   6.9624   49.779   5.3203   69.443   5.0131   70.076   3.7961 -0.6334076 6.288170 
1 1 1    9   31   18 o   50.803   2.9680   26.282   3.0119   26.424   4.1643   26.127   4.3615   50.970   4.0851   50.636   4.3067 0.3345337 5.935949 
1 1 1    9   31   19 o   23.644   5.3436   5.9403   2.8280   5.4516   4.5319   6.2520   3.6192   23.237   8.0197   24.052   7.0641 -0.8149147 10.68719 
1 1 1    9   31   20 o   75.425   2.7926   57.185   4.0875   54.820   5.1426   61.240   6.7357   73.490   3.4989   77.360   4.3535 -3.870148 5.585254 
1 1 1    9   31   21 o   14.811   4.5439   0.0189   2.3094   0.1796   2.7464  -0.3690   4.2671   13.542   5.7677   16.079   7.0229 -2.537044 9.087761 
1 1 1    9   31   22 o   62.514   2.7554   39.990   3.4370   41.238   4.7507   38.620   4.9786   63.593   3.7353   61.436   4.0519 2.156963 5.510894 
1 1 1    9   31   23 o   68.987   2.8409   48.749   3.9155   47.205   5.6069   50.218   5.4703   67.875   4.1303   70.099   3.9018 -2.223923 5.681855 
1 1 1    9   31   24 f   25.502   4.7508   6.2650   2.4074   4.0728   2.9174   10.944   4.2621   19.700   6.4393   31.303   6.9868 -11.60300 9.501549 
1 1 1    9   31   25 o   28.071   5.0578   8.8104   2.8125   8.5438   3.6430   9.2038   4.4251   27.693   6.6510   28.449   7.6216 -0.7556973 10.11556 
1 1 1    9   31   26 o   43.550   3.3224   19.345   2.7805   18.308   3.4438   21.286   4.7125   42.123   4.0877   44.977   5.2388 -2.853428 6.644855 
1 1 1    9   31   27 o   37.555   3.5263   14.955   2.5328   15.251   3.1768   14.438   4.1961   38.362   4.1405   36.748   5.7092 1.613792 7.052619 
1 1 1    9   31   28 o   45.910   3.1964   21.547   2.8835   19.483   3.6859   24.802   4.6292   43.256   4.2605   48.563   4.7662 -5.306671 6.392873 
1 1 1    9   31   29 o   41.833   3.5684   19.448   2.8107   22.700   3.6501   14.709   4.4055   46.821   3.8979   36.846   5.9783 9.975414 7.136814 
1 1 1    9   31   30 o   22.900   5.5144   5.9448   2.9621   6.3994   4.8359   5.6718   3.7473   23.541   8.2689   22.260   7.2979 1.280401 11.02880 
1 1 1    9   31   31 o   30.860   6.1688   10.233   2.6860   9.9512   2.8029   13.407   9.3994   30.694   4.5658   31.026   11.462 -0.3319607 12.33763 
1 1 1    9   31   32 o   62.965   4.2483   32.998   3.8065   29.027   4.0525   62.761   11.094   52.728   3.8428   73.202   7.5779 -20.47364 8.496544 
1 1 1    9   31   33 o   48.794   3.6491   24.845   3.5611   24.845   3.5611  ?   ?    48.794   3.6491  ?   ?       ?      ? 
1 1 1    9   31   34 o   15.528   4.5535   1.4535   2.3485  -0.1257   3.8511   2.3885   2.9633   14.763   6.5440   16.293   6.3334 -1.530058 9.106940 
1 1 1    9   31   35 o   12.189   3.8857  -1.0026   2.0653  -4.3071   3.6333   0.5749   2.5103   11.349   5.4595   13.029   5.5306 -1.680112 7.771335 
1 1 1    9   31   36 o   18.526   5.7917   2.0965   3.4017   2.2485   3.6996   1.2649   8.6527   16.733   6.8797   20.320   9.3191 -3.586607 11.58342 
1 1 1    9   31   37 o   21.141   5.3719   5.3742   2.9493   3.4964   3.9753   7.6732   4.3987   18.295   7.2740   23.987   7.9068 -5.691761 10.74376 
1 1 1    9   31   38 o   32.029   6.5086   15.343   4.2655   15.165   8.0186   15.413   5.0373   29.630   10.623   34.429   7.5230 -4.798819 13.01729 
1 1 1    9   31   39 o   23.189   6.6560   4.3330   3.9066   18.373   9.1930   1.2389   4.3157   30.457   11.318   15.922   7.0075 14.53484 13.31208 
1 1 1    9   31   40 f   22.479   5.3045   6.4922   3.1131   2.4518   4.2927   10.975   4.5214   16.900   7.2047   28.057   7.7873 -11.15727 10.60899 
1 1 1    9   32    0 o   72.467   2.7737   53.263   5.6502   53.263   5.6502   53.263   5.6502   72.467   3.9227   72.467   3.9227 -0.000000 0.000000 
1 1 1    9   32    1 o   19.317   4.8146   2.6169   2.5211  -0.1637   3.4089   5.9738   3.7455   14.773   6.3626   23.862   7.2277 -9.088412 9.629197 
1 1 1    9   32    2 o   99.070   2.8859   99.036   5.6456   97.494   7.3924  101.193   8.7451   98.237   3.7626   99.904   4.3768 -1.667236 5.771733 
1 1 1    9   32    3 o   87.692   2.8909   78.349   4.9575   80.473   6.4250   75.224   7.7935   89.289   3.5979   86.095   4.5261 3.194077 5.781888 
1 1 1    9   32    4 f  107.436   2.5173  116.471   5.4086  118.321   7.6941  114.663   7.6046  108.281   3.5528  106.590   3.5672 1.690804 5.034643 
1 1 1    9   32    5 o   59.790   2.8937   36.162   3.4583   36.782   4.9909   35.590   4.7964   60.274   4.1402   59.306   4.0438 0.9675407 5.787372 
1 1 1    9   32    6 f   52.180   3.0780   27.738   3.1962   25.413   4.6126   29.886   4.4330   50.023   4.6105   54.337   4.0792 -4.314350 6.156011 
1 1 1    9   32    7 o  124.512   2.5948  156.539   6.4552  166.369   9.2315  147.132   9.0301  128.361   3.5959  120.664   3.7418 7.697182 5.189583 
1 1 1    9   32    8 o   43.400   3.8159   19.359   3.2902   21.693   4.6281   16.974   4.6785   46.124   5.0171   40.677   5.7509 5.447014 7.631768 
1 1 1    9   32    9 o   85.834   2.5893   74.570   4.4223   84.361   6.3256   65.210   6.1850   91.402   3.4603   80.267   3.8528 11.13499 5.178573 
1 1 1    9   32   10 o   63.180   3.4606   42.199   4.0491   45.130   4.9837   36.507   6.9455   66.787   3.7310   59.572   5.8295 7.215359 6.921218 
1 1 1    9   32   11 o   23.767   4.9574   5.8230   2.4641   6.9246   3.9966   5.1475   3.1297   25.429   7.4087   22.106   6.5891 3.322464 9.914899 
1 1 1    9   32   12 o   95.169   2.5601   91.652   4.8644   84.941   6.8401   98.520   6.9192   91.608   3.7333   98.730   3.5041 -7.121239 5.120229 
1 1 1    9   32   13 o   54.307   3.2426   30.093   3.4862   30.369   4.6276   29.729   5.3013   54.671   4.2322   53.943   4.9138 0.7274323 6.485124 
1 1 1    9   32   14 o   17.868   4.6556   2.5531   2.2405   1.3452   3.1258   3.8293   3.2130   15.927   6.4055   19.809   6.7577 -3.882233 9.311121 
1 1 1    9   32   15 o   72.603   2.7093   53.762   3.9098   59.373   5.4608   47.860   5.6005   76.581   3.5654   68.626   4.0804 7.954544 5.418666 
1 1 1    9   32   16 o   58.748   3.1812   34.934   3.7027   33.054   4.8621   37.530   5.7131   56.945   4.2691   60.551   4.7175 -3.606121 6.362409 
1 1 1    9   32   17 o   29.297   4.5873   9.1596   2.5988   8.0291   3.4121   10.721   4.0104   27.179   6.3796   31.414   6.5934 -4.235634 9.174538 
1 1 1    9   32   18 o   37.922   4.3096   14.900   3.2523   16.522   4.9054   13.627   4.3445   39.725   6.1741   36.119   6.0142 3.606220 8.619171 
1 1 1    9   32   19 o   41.221   5.9417   21.196   4.2504   13.810   8.1215   23.983   4.9880   34.303   10.695   48.140   5.1808 -13.83689 11.88330 
1 1 1    9   32   20 o   23.013   4.0239   5.4802   2.3673  -0.7949   3.5643   10.433   3.1666   14.278   6.3165   31.748   4.9870 -17.47072 8.047881 
1 1 1    9   32   21 o   66.502   3.2207   45.513   4.2811   44.985   5.9394   46.083   6.1765   66.127   4.4909   66.876   4.6179 -0.7488861 6.441467 
1 1 1    9   32   22 o   47.977   3.3433   23.766   3.2032   25.488   4.6747   22.241   4.3979   49.617   4.7108   46.337   4.7455 3.279942 6.686697 
1 1 1    9   32   23 o   47.397   3.4483   23.861   3.1298   25.370   3.9816   21.421   5.0634   49.698   4.0058   45.095   5.6141 4.602478 6.896680 
1 1 1    9   32   24 o   71.323   2.9036   52.841   4.0007   54.231   5.0868   50.588   6.4777   72.852   3.4912   69.795   4.6405 3.057304 5.807129 
1 1 1    9   32   25 o   71.499   3.0624   54.225   4.2235   58.436   5.4500   47.896   6.6826   75.450   3.6117   67.548   4.9466 7.902092 6.124794 
1 1 1    9   32   26 o   48.274   5.9493   27.210   3.7244   27.259   4.0048   26.896   10.131   51.356   3.8991   45.193   11.242 6.163921 11.89860 
1 1 1    9   32   27 o   31.231   4.1277   11.023   2.3989   11.974   3.0250   9.4100   3.9379   33.840   4.4695   28.623   6.9408 5.217604 8.255361 
1 1 1    9   32   28 f   56.808   3.3458   34.665   3.7102   38.052   4.9225   30.209   5.6456   60.467   4.0704   53.149   5.3111 7.317173 6.691501 
1 1 1    9   32   29 o   26.311   6.4255   4.2230   2.4645   3.1658   2.5607   17.500   9.0746   17.436   6.0273   35.186   11.350 -17.74965 12.85109 
1 1 1    9   32   30 o   23.132   6.1730   4.6957   2.5794   4.3529   2.6998   8.2833   8.7350   19.723   6.1694   26.540   10.694 -6.817133 12.34597 
1 1 1    9   32   31 o   11.832   5.7208  -5.4647   4.1316  -5.4647   4.1316  ?   ?    11.832   5.7208  ?   ?       ?      ? 
1 1 1    9   32   32 o   31.935   4.0159   11.035   2.3480   10.305   2.8367   12.621   4.1844   31.042   4.5691   32.827   6.6055 -1.785402 8.031756 
1 1 1    9   32   33 o   39.677   3.3361   15.937   2.5506   13.265   3.1343   21.175   4.3885   35.216   4.4502   44.139   4.9713 -8.923187 6.672158 
1 1 1    9   32   34 o   23.429   4.3175   5.6993   1.8095   4.9119   2.0666   8.2862   3.7459   20.840   5.0123   26.019   7.0313 -5.179064 8.634933 
1 1 1    9   32   35 o   30.992   5.3429   12.446   3.4389   7.8757   4.8180   17.191   4.9098   24.306   8.2752   37.679   6.7607 -13.37307 10.68575 
1 1 1    9   32   36 o   26.986   6.4497   11.155   4.3945   7.1141   7.8979   12.968   5.2888   23.154   9.8181   30.818   8.3667 -7.664061 12.89946 
1 1 1    9   32   37 o   16.790   5.6220  -2.3198   4.0824   3.3534   8.4353  -4.0551   4.6651   20.553   9.3489   13.027   6.2470 7.526426 11.24397 
1 1 1    9   32   38 o   22.264   8.3890   0.0000   0.0000  ?   ?    7.0328   5.0849  ?   ?    22.264   8.3890      ?      ? 
1 1 1    9   32   39 o   28.702   5.5744   11.976   3.9718   4.0430   5.7168   19.378   5.5221   19.201   8.2540   38.203   7.4944 -19.00182 11.14879 
1 1 1    9   33    0 o   50.169   3.8422   26.337   5.3397   26.337   5.3397   26.337   5.3397   50.169   5.4337   50.169   5.4337 -0.000000 0.000000 
1 1 1    9   33    1 o   78.862   3.2061   63.407   5.0427   66.887   7.0170   59.690   7.2517   81.165   4.3227   76.559   4.7361 4.606224 6.412167 
1 1 1    9   33    2 o  116.503   2.6255  137.241   6.1167  140.638   8.7181  133.948   8.5842  117.928   3.6963  115.077   3.7297 2.850983 5.251085 
1 1 1    9   33    3 o  106.219   2.6122  114.280   5.5375  122.529   7.8187  105.979   7.8438  110.116   3.5502  102.322   3.8329 7.794350 5.224445 
1 1 1    9   33    4 o   68.236   2.9178   47.199   3.9643   53.386   5.7103   41.442   5.5078   72.595   3.9330   63.878   4.3112 8.716942 5.835640 
1 1 1    9   33    5 o   58.082   2.8850   34.142   3.3475   36.422   4.8522   32.072   4.6243   59.934   4.0479   56.230   4.1119 3.704391 5.770082 
1 1 1    9   33    6 o   15.886   4.5728   1.0939   2.2803   1.6722   3.3624   0.6015   3.1029   16.816   6.6886   14.956   6.2374 1.860535 9.145633 
1 1 1    9   33    7 o   56.644   3.0234   32.913   3.3824   27.382   4.8297   38.237   4.7385   51.845   4.6578   61.443   3.8560 -9.597775 6.046843 
1 1 1    9   33    8 o   69.286   2.7483   48.655   3.8070   47.820   5.4251   49.466   5.3437   68.686   3.9492   69.887   3.8231 -1.201439 5.496565 
1 1 1    9   33    9 o   46.186   3.1887   21.559   2.9272   25.230   4.3279   18.464   3.9741   49.813   4.3442   42.559   4.6690 7.253933 6.377409 
1 1 1    9   33   10 o   59.709   3.6787   36.489   4.3875   35.719   6.0311   37.356   6.3945   59.067   5.1053   60.352   5.2977 -1.284485 7.357334 
1 1 1    9   33   11 o  108.229   2.7488  117.669   5.8497  124.829   9.2658  112.924   7.5429  110.821   4.1805  105.636   3.5703 5.185722 5.497573 
1 1 1    9   33   12 o   41.150   3.4754   17.288   2.8566   18.369   4.1616   16.324   3.9283   42.364   4.9116   39.935   4.9183 2.429081 6.950830 
1 1 1    9   33   13 o   34.246   3.9908   12.300   2.6353   14.938   3.8132   9.8888   3.6461   38.158   4.9967   30.333   6.2240 7.824520 7.981524 
1 1 1    9   33   14 o   38.532   3.9531   15.466   3.0214   16.296   4.0967   14.477   4.4741   39.772   5.1502   37.293   5.9986 2.479000 7.906235 
1 1 1    9   33   15 o   80.697   2.5127   66.122   4.0551   66.475   5.7124   65.763   5.7574   80.923   3.5295   80.472   3.5772 0.4508820 5.025344 
1 1 1    9   33   16 o   24.903   4.8876   6.8222   2.5325   5.9754   3.7557   7.5284   3.4295   23.560   7.2580   26.245   6.5479 -2.684595 9.775149 
1 1 1    9   33   17 o   55.120   4.4229   31.796   4.5472   32.415   8.0338   31.504   5.5158   55.019   7.3009   55.221   4.9943 -0.2020569 8.845736 
1 1 1    9   33   18 o   80.226   3.5974   65.789   5.6470   62.430   7.1969   71.171   9.1088   77.845   4.6225   82.607   5.5133 -4.761429 7.194772 
1 1 1    9   33   19 o   24.645   4.7943   6.2158   2.5631   10.089   3.9303   3.3496   3.3808   30.285   6.6689   19.006   6.8897 11.27925 9.588622 
1 1 1    9   33   20 o   48.888   4.1798   25.740   3.9879   29.316   5.3773   21.370   5.9448   53.081   5.0652   44.695   6.6504 8.386063 8.359615 
1 1 1    9   33   21 o   41.901   4.7012   19.081   3.8445   17.386   5.4006   20.823   5.4741   39.581   7.0778   44.221   6.1895 -4.639797 9.402421 
1 1 1    9   33   22 o  110.750   3.1091  126.890   6.8801  131.749   9.6681  121.905   9.7928  112.996   4.2781  108.504   4.5126 4.491920 6.218195 
1 1 1    9   33   23 o   24.542   4.8122   6.5760   2.4123   5.5782   3.1027   8.1009   3.8357   22.396   6.5287   26.688   7.0715 -4.291780 9.624456 
1 1 1    9   33   24 o   39.922   3.5525   15.983   2.7559   13.485   3.4352   20.494   4.6164   35.851   4.7908   43.992   5.2469 -8.140476 7.105041 
1 1 1    9   33   25 f   69.518   3.0578   50.486   4.0749   50.773   5.1024   49.980   6.7712   70.209   3.6337   68.828   4.9189 1.380859 6.115507 
1 1 1    9   33   26 o   29.370   6.3671   8.3248   2.7730   7.7695   2.9077   13.906   9.2182   26.468   5.6581   32.272   11.408 -5.804100 12.73425 
1 1 1    9   33   27 o   35.332   6.0771   8.5487   2.7362   6.8204   2.8543   28.160   9.6146   24.577   5.8774   46.087   10.639 -21.51016 12.15425 
1 1 1    9   33   28 o   30.187   5.8570   12.057   2.8887   12.606   3.0289   6.5364   9.6066   34.633   4.3728   25.740   10.867 8.893229 11.71390 
1 1 1    9   33   29 o   31.199   6.5051   11.391   3.3275   11.064   3.5416   13.851   9.7170   31.375   5.8615   31.022   11.615 0.3536606 13.01016 
1 1 1    9   33   30 o   16.655   4.2604   2.7381   1.9369   4.0025   2.4546   0.6517   3.1531   18.862   5.8792   14.448   6.1675 4.413993 8.520782 
1 1 1    9   33   31 o   16.533   4.2580   2.3862   1.7428   1.5510   2.1095   4.1821   3.0932   13.781   5.3464   19.285   6.6285 -5.503837 8.515949 
1 1 1    9   33   32 o   27.093   5.3195   9.1565   2.9880   8.5999   4.4351   9.6191   4.0433   26.120   7.8556   28.067   7.1748 -1.947594 10.63895 
1 1 1    9   33   33 o   13.194   3.9265  -0.5924   1.5832  -1.7563   1.8063   3.2653   3.2884   8.5730   4.0359   17.814   6.7365 -9.241116 7.852917 
1 1 1    9   33   34 o   22.708   4.8199   5.4900   2.1357   4.2941   2.4696   9.0370   4.2532   19.084   5.8868   26.332   7.6336 -7.247265 9.639871 
1 1 1    9   33   35 o   50.633   7.9085   40.607   7.8387   34.874   11.208   46.095   10.967   44.954   12.169   56.312   10.104 -11.35839 15.81707 
1 1 1    9   33   36 o   23.779   8.5374   0.0000   0.0000  ?   ?    8.1152   5.1804  ?   ?    23.779   8.5374      ?      ? 
1 1 1    9   33   37 o   19.747   5.4346   4.5994   3.3909   0.5127   5.2773   7.4731   4.4253   16.373   7.4333   23.121   7.9301 -6.748093 10.86919 
1 1 1    9   33   38 o   15.489   4.8180   1.0234   2.9235  -0.2350   4.1272   2.2907   4.1417   14.382   6.5410   16.596   7.0760 -2.214205 9.636086 
1 1 1    9   34    0 o   23.904   5.9798   7.6660   3.6679   7.6660   3.6679   7.6660   3.6679   23.904   8.4567   23.904   8.4567 -0.000000 0.000000 
1 1 1    9   34    1 o  131.287   2.6541  174.626   6.9644  181.025   9.8220  168.155   9.8766  133.742   3.6720  128.832   3.8331 4.910446 5.308152 
1 1 1    9   34    2 f   60.195   3.3817   36.155   3.9895   41.052   6.4547   33.127   5.0750   63.338   5.0954   57.052   4.4477 6.286026 6.763487 
1 1 1    9   34    3 o   19.497   5.1075   3.2355   2.6144   2.9006   4.2118   3.4455   3.3347   19.669   7.5703   19.324   6.8585 0.3446159 10.21507 
1 1 1    9   34    4 o   35.091   4.2137   12.888   2.8973   12.642   4.1205   13.129   4.0747   34.473   6.2023   35.708   5.7056 -1.234451 8.427447 
1 1 1    9   34    5 o   65.293   2.9623   43.225   3.8536   48.699   5.5860   38.254   5.3233   69.267   4.0322   61.319   4.3406 7.948292 5.924503 
1 1 1    9   34    6 o   68.890   3.1420   47.328   4.2202   52.786   6.9184   44.094   5.3258   71.878   4.8126   65.901   4.0408 5.977203 6.284027 
1 1 1    9   34    7 o   66.479   2.8177   44.876   3.7448   44.423   5.3570   45.309   5.2370   66.135   4.0501   66.824   3.9185 -0.6890259 5.635418 
1 1 1    9   34    8 o   21.183   4.6743   4.2845   2.3227   7.0369   3.4609   2.0289   3.1330   25.504   6.6986   16.863   6.5211 8.641590 9.348543 
1 1 1    9   34    9 o   17.783   5.1372   1.3159   2.7985   0.5791   3.4995   2.6229   4.6609   15.675   6.5855   19.892   7.8865 -4.217080 10.27449 
1 1 1    9   34   10 o   62.341   3.1538   40.552   3.8238   35.277   5.9010   44.370   5.0203   58.589   5.0360   66.092   3.7980 -7.503555 6.307589 
1 1 1    9   34   11 f   44.839   3.7582   20.172   3.2621   23.138   5.4743   18.539   4.0620   47.183   5.8011   42.494   4.7796 4.689442 7.516407 
1 1 1    9   34   12 o   30.455   4.8543   9.7702   2.8100   11.897   4.6646   8.5590   3.5204   32.865   7.2890   28.045   6.4130 4.820356 9.708570 
1 1 1    9   34   13 o   18.438   4.7421   2.5956   2.5496  -1.3787   4.0568   5.1903   3.2779   14.821   6.6341   22.055   6.7779 -7.233848 9.484218 
1 1 1    9   34   14 o   30.016   5.1717   9.6565   3.1686   14.330   4.7849   6.0063   4.2287   36.265   6.8471   23.767   7.7525 12.49803 10.34334 
1 1 1    9   34   15 o   30.227   5.1340   10.159   3.0684   10.291   4.4074   10.034   4.2744   30.399   7.3249   30.055   7.1957 0.3443375 10.26803 
1 1 1    9   34   16 o   46.588   4.3337   22.730   4.0264   21.026   5.4550   24.770   5.9679   44.690   6.1032   48.486   6.1543 -3.795879 8.667381 
1 1 1    9   34   17 o   88.778   2.8360   80.770   4.9366   81.257   6.3967   80.053   7.7628   89.315   3.5810   88.241   4.3986 1.073235 5.671985 
1 1 1    9   34   18 o   33.848   4.4620   12.914   2.8490   14.998   3.7208   9.9603   4.4294   37.999   4.8960   29.697   7.4611 8.301458 8.924025 
1 1 1    9   34   19 o   68.485   2.9845   47.501   3.9789   44.924   5.0209   51.852   6.5237   66.225   3.7908   70.746   4.6106 -4.521446 5.968957 
1 1 1    9   34   20 o   37.312   3.9763   15.026   2.8484   17.353   3.9572   12.525   4.1031   40.832   4.8458   33.792   6.3057 7.039444 7.952521 
1 1 1    9   34   21 o   52.792   3.0820   29.218   3.2036   31.247   4.2776   26.625   4.8346   55.097   3.8819   50.486   4.7881 4.611240 6.163978 
1 1 1    9   34   22 o   52.793   6.8596   33.426   7.0696   29.227   9.5787   38.450   10.477   48.447   10.206   57.138   9.1685 -8.690533 13.71929 
1 1 1    9   34   23 o   54.348   6.1758   35.456   5.4618   36.264   6.3146   33.056   10.883   58.326   5.4132   50.369   11.102 7.956009 12.35151 
1 1 1    9   34   24 o   89.844   4.3132   86.432   5.9333   85.833   6.5652   89.101   13.861   91.306   3.5952   88.381   7.8415 2.924896 8.626375 
1 1 1    9   34   25 o   19.651   5.7388   0.3327   2.6025  -0.9109   2.7851   8.8929   7.3069   12.180   5.4732   27.123   10.088 -14.94282 11.47752 
1 1 1    9   34   26 o   33.227   4.6800   11.686   3.1101   11.686   3.1101  ?   ?    33.227   4.6800  ?   ?       ?      ? 
1 1 1    9   34   27 o   31.767   4.6723   12.724   2.6709   14.564   3.1925   8.4323   4.8760   37.239   4.2864   26.295   8.3036 10.94396 9.344655 
1 1 1    9   34   28 o   16.466   4.1992   2.6644   1.8739   3.8485   2.3599   0.6433   3.0831   18.577   5.7595   14.355   6.1123 4.221855 8.398342 
1 1 1    9   34   29 o   24.337   5.0626   7.7342   2.5737   8.6736   2.8738   3.9275   5.7850   27.823   5.3555   20.852   8.5930 6.970934 10.12526 
1 1 1    9   34   30 o   59.946   3.7366   36.836   3.8708   34.367   4.4188   44.980   8.0252   57.152   3.8658   62.740   6.3956 -5.587147 7.473187 
1 1 1    9   34   31 o   36.304   4.6269   14.535   3.0771   13.097   3.6986   17.768   5.5458   34.478   5.3637   38.129   7.5407 -3.651001 9.253722 
1 1 1    9   34   32 o   68.892   3.1740   51.337   4.3581   53.690   6.0261   48.756   6.3101   70.807   4.2553   66.977   4.7106 3.830078 6.348047 
1 1 1    9   34   33 o   25.273   6.6813   8.2076   3.8160   12.225   9.1768   7.3676   4.1959   26.867   10.905   23.679   7.7225 3.188723 13.36261 
1 1 1    9   34   34 o   49.508   4.2836   26.490   4.2415   26.490   4.2415  ?   ?    49.508   4.2836  ?   ?       ?      ? 
1 1 1    9   34   35 o   31.266   5.1157   11.475   2.8385   9.8626   3.2894   16.177   5.6173   28.517   5.9608   34.014   8.3156 -5.496698 10.23135 
1 1 1    9   34   36 o   37.599   5.1037   16.878   3.7008   10.004   4.6664   28.533   6.0757   26.601   8.0694   48.598   6.2510 -21.99758 10.20732 
1 1 1    9   34   37 o   21.681   5.6704   6.4708   3.1990   5.4635   4.1039   8.0309   5.1072   20.214   7.5522   23.148   8.4603 -2.933718 11.34080 
1 1 1    9   35    0 o   99.027   2.6263   99.176   7.3335   99.176   7.3335   99.176   7.3335   99.027   3.7142   99.027   3.7142 -0.000000 0.000000 
1 1 1    9   35    1 o   75.023   2.7853   57.438   4.1506   49.791   5.8676   65.096   5.8720   69.923   4.1957   80.122   3.6644 -10.19949 5.570642 
1 1 1    9   35    2 o   23.214   4.9640   5.4889   2.6043   8.0772   3.8163   3.2331   3.5628   27.217   6.9781   19.211   7.0620 8.006298 9.927996 
1 1 1    9   35    3 o   66.491   2.9427   44.979   3.9098   47.686   5.6268   42.451   5.4368   68.438   4.1109   64.543   4.2117 3.894600 5.885411 
1 1 1    9   35    4 o   67.191   3.2200   46.454   4.2409   44.674   6.6187   47.693   5.5237   65.932   5.0194   68.451   4.0348 -2.518417 6.439984 
1 1 1    9   35    5 o   42.789   6.0800   20.647   4.8902   18.413   8.1143   21.921   6.1281   39.908   10.142   45.670   6.7091 -5.761856 12.16005 
1 1 1    9   35    6 o  115.695   3.7649  136.286   7.5358  142.366   15.172  134.295   8.6826  116.460   6.5137  114.930   3.7773 1.529816 7.529741 
1 1 1    9   35    7 o   35.896   4.8857   14.207   3.1647   12.911   5.6483   14.800   3.8207   33.897   8.3705   37.895   5.0411 -3.998711 9.771300 
1 1 1    9   35    8 o   31.507   5.7359   10.553   3.9356   4.7925   5.3044   17.608   5.8698   22.988   8.5867   40.025   7.6074 -17.03682 11.47186 
1 1 1    9   35    9 o   21.462   5.4635   4.5574   2.8492   0.8297   6.2755   5.5253   3.1978   20.281   8.6805   22.643   6.6368 -2.362537 10.92698 
1 1 1    9   35   10 o   46.787   3.7001   22.469   3.3623   23.423   5.4913   21.897   4.2528   47.398   5.7928   46.177   4.6049 1.221016 7.400111 
1 1 1    9   35   11 o   66.312   2.8031   44.881   3.7151   47.142   5.3016   42.700   5.2076   67.974   3.8997   64.650   4.0276 3.324280 5.606189 
1 1 1    9   35   12 o   34.524   4.2141   12.740   2.8209   10.891   3.9779   14.611   4.0008   31.563   6.5234   37.484   5.3367 -5.921368 8.428179 
1 1 1    9   35   13 o   40.263   4.5655   18.210   3.2422   19.649   3.9498   15.239   5.6769   43.699   4.5193   36.826   7.9343 6.872471 9.131070 
1 1 1    9   35   14 o   14.022   4.3908  -1.0337   2.5027   0.5569   3.2646  -3.3011   3.8978   15.055   6.3445   12.988   6.0716 2.066945 8.781613 
1 1 1    9   35   15 o   21.870   5.5782   4.6530   3.1703   3.3361   4.5892   5.8553   4.3848   20.294   7.8832   23.446   7.8944 -3.152195 11.15641 
1 1 1    9   35   16 o   60.409   3.1782   37.767   3.7723   37.940   4.9094   37.517   5.8941   60.769   4.0394   60.049   4.9077 0.7197533 6.356334 
1 1 1    9   35   17 o   74.472   4.4223   57.182   5.1044   56.045   5.6436   62.292   11.967   73.957   3.8154   74.986   7.9793 -1.028816 8.844549 
1 1 1    9   35   18 o   43.842   4.3977   18.289   3.5249   15.352   4.1015   26.588   6.8945   38.214   5.3666   49.469   6.9684 -11.25559 8.795404 
1 1 1    9   35   19 o   23.926   5.5197   3.0733   2.7689   0.5982   3.0842   13.355   6.2860   14.590   6.1584   33.263   9.1620 -18.67347 11.03943 
1 1 1    9   35   20 o   56.128   4.2630   33.634   4.7212   32.156   6.1424   35.769   7.3803   54.914   5.5927   57.342   6.4354 -2.427429 8.526002 
1 1 1    9   35   21 o   20.777   5.6260   4.1462   2.9835   4.6477   3.3580   2.2666   6.5010   20.682   6.9084   20.873   8.8814 -0.1918621 11.25195 
1 1 1    9   35   22 o   65.253   4.5616   40.741   4.7778   37.080   5.2703   57.631   11.320   59.576   4.4232   70.931   7.9793 -11.35472 9.123234 
1 1 1    9   35   23 f   30.163   5.0051   10.439   2.9716   12.316   4.4067   8.8744   4.0242   32.741   6.9409   27.584   7.2131 5.156446 10.01018 
1 1 1    9   35   24 o   20.005   5.2117   4.1407   2.7466   3.6302   4.2620   4.5033   3.5920   19.651   7.6044   20.359   7.1289 -0.7085781 10.42343 
1 1 1    9   35   25 o   21.409   5.3554   5.0597   2.8465   4.6953   4.4836   5.3058   3.6843   21.167   7.8967   21.651   7.2364 -0.4842358 10.71090 
1 1 1    9   35   26 o   21.173   4.7547   4.7889   2.2789   3.2725   2.9419   7.0638   3.6033   17.874   6.4321   24.472   7.0042 -6.598108 9.509476 
1 1 1    9   35   27 o   16.673   4.6044   2.1880   2.0693   1.6520   2.4709   3.4465   3.7863   14.601   5.7568   18.746   7.1875 -4.145671 9.208759 
1 1 1    9   35   28 o   57.968   3.4681   36.338   3.9736   36.402   5.2504   36.253   6.0794   58.375   4.4971   57.562   5.2807 0.8127861 6.936175 
1 1 1    9   35   29 o   79.692   3.1280   67.217   4.9533   62.294   6.5659   73.720   7.5459   76.488   4.2921   82.895   4.5515 -6.406219 6.256070 
1 1 1    9   35   30 o   18.180   5.7067   1.6852   2.8279   1.7281   2.9827   1.3038   8.8950   15.350   6.2226   21.009   9.5680 -5.658736 11.41345 
1 1 1    9   35   31 o   25.882   5.4886   8.3761   3.0317   6.8266   3.9034   10.732   4.8129   23.231   7.4390   28.534   8.0721 -5.303240 10.97712 
1 1 1    9   35   32 o   18.072   4.4125   3.9144   2.0321   4.9307   2.4290   1.5447   3.7092   20.351   5.7272   15.794   6.7140 4.557162 8.824907 
1 1 1    9   35   33 o   17.476   5.4665   1.9459   2.1141   1.9404   2.1751   2.0388   8.9927   14.352   5.4635   20.601   9.4699 -6.249161 10.93296 
1 1 1    9   35   34 o   19.336   5.4026   4.5721   3.0821   4.5970   4.4412   4.5490   4.2806   19.391   7.6951   19.282   7.5852 0.1095219 10.80512 
1 1 1    9   35   35 o   20.693   5.2389   5.0705   3.0585   1.2022   4.3067   9.0066   4.3443   15.901   6.9992   25.484   7.7970 -9.583142 10.47772 
1 1 1    9   35   36 o   15.528   4.9986   0.1719   3.4413   1.6730   4.8770  -1.3167   4.8566   16.574   7.3533   14.482   6.7729 2.091560 9.997146 
1 1 1    9   36    0 o   49.109   5.1130   25.829   6.8206   25.829   6.8206   25.829   6.8206   49.109   7.2308   49.109   7.2308 -0.000000 0.000000 
1 1 1    9   36    1 o   50.889   4.8528   27.550   4.8961   31.462   6.9178   23.624   6.9304   54.742   6.3185   47.036   7.3671 7.706039 9.705544 
1 1 1    9   36    2 o   89.957   3.6338   83.541   6.5047   72.892   9.0337   95.007   9.3738   83.865   5.3859   96.048   4.8797 -12.18341 7.267665 
1 1 1    9   36    3 o   59.174   4.4502   37.238   5.1674   44.480   7.2388   29.713   7.3789   65.440   5.5308   52.908   6.9733 12.53173 8.900413 
1 1 1    9   36    4 o   20.364   5.9095   1.5210   4.0028  -1.4384   5.5572   4.7120   5.7705   17.462   7.7917   23.266   8.8869 -5.804701 11.81892 
1 1 1    9   36    5 o  114.577   2.9964  133.205   6.6740  129.542   8.4462  139.294   10.890  112.787   3.7443  116.367   4.6790 -3.580841 5.992709 
1 1 1    9   36    6 o   56.285   4.1643   32.689   4.6185   30.564   5.9643   35.871   7.2990   54.192   5.5029   58.378   6.2516 -4.185398 8.328514 
1 1 1    9   36    7 o   49.465   5.2920   22.836   4.6054   19.410   5.2348   34.569   9.6875   42.967   6.0917   55.963   8.6553 -12.99631 10.58406 
1 1 1    9   36    8 o   62.745   5.1528   42.449   6.3841   43.259   8.4548   41.373   9.7373   63.824   6.6235   61.665   7.8953 2.159443 10.30567 
1 1 1    9   36    9 o   58.832   4.3982   36.628   4.3617   36.758   4.9953   36.210   8.9487   59.895   4.1701   57.769   7.7452 2.125870 8.796486 
1 1 1    9   36   10 o   57.244   5.1047   38.647   4.6031   41.893   5.3432   29.304   9.0649   63.935   4.1786   50.553   9.3150 13.38224 10.20932 
1 1 1    9   36   11 o   97.347   3.7676   96.750   7.3352   96.750   7.3352  ?   ?    97.347   3.7676  ?   ?       ?      ? 
1 1 1    9   36   12 o   22.097   7.5212   5.1073   3.9801   5.1073   3.9801  ?   ?    22.097   7.5212  ?   ?       ?      ? 
1 1 1    9   36   13 o   62.381   3.5599   41.469   4.2745   44.609   5.4980   36.670   6.7967   65.832   4.1758   58.931   5.7667 6.901081 7.119803 
1 1 1    9   36   14 o  102.010   3.4888  107.210   7.0587   99.970   9.2908  117.093   10.856   98.141   4.7334  105.880   5.1264 -7.738525 6.977508 
1 1 1    9   36   15 o   39.228   5.6136   22.082   3.8758   26.841   4.4865   8.0798   7.6950   50.958   4.4021   27.498   10.328 23.45996 11.22710 
1 1 1    9   36   16 o   39.990   6.8482   17.541   3.8533   17.034   4.0938   21.483   11.410   40.302   5.0789   39.679   12.720 0.6239128 13.69646 
1 1 1    9   36   17 o   63.506   3.5662   41.197   4.2944   38.693   5.2306   46.376   7.5224   61.070   4.2825   65.943   5.7037 -4.873325 7.132434 
1 1 1    9   36   18 o   22.223   4.2224   4.1491   2.3618  -0.6195   3.0957   10.790   3.6532   13.246   5.8700   31.201   6.0709 -17.95458 8.444726 
1 1 1    9   36   19 o   35.902   3.7045   13.514   2.6391   12.316   3.4762   15.143   4.0546   34.105   5.0962   37.698   5.3778 -3.592598 7.408942 
1 1 1    9   36   20 o   71.432   2.8365   52.772   4.0439   48.266   5.5828   57.745   5.8655   68.179   4.0942   74.685   3.9269 -6.505875 5.673006 
1 1 1    9   36   21 o   72.071   2.8710   54.066   4.1163   47.263   5.7518   61.207   5.8933   67.269   4.2752   76.873   3.8331 -9.604118 5.742011 
1 1 1    9   36   22 o   61.217   3.2680   37.898   3.8836   32.910   4.8341   46.975   6.5216   55.994   4.3166   66.440   4.9079 -10.44595 6.536074 
1 1 1    9   36   23 o   48.218   4.4121   25.579   4.1830   26.135   6.5467   25.195   5.4378   48.245   6.7848   48.190   5.6420 0.5511093E-01 8.824131 
1 1 1    9   36   24 o   19.031   4.9937   3.5925   2.6141   4.9180   3.4564   1.8207   3.9960   20.889   7.0089   17.174   7.1150 3.715345 9.987427 
1 1 1    9   36   25 o   24.456   6.1815   7.0556   3.7719   8.9138   5.9922   5.8361   4.8543   26.391   9.2107   22.521   8.2466 3.869982 12.36295 
1 1 1    9   36   26 o   22.973   6.0284   3.4458   3.3671   12.896   7.0514   0.6545   3.8322   30.411   10.011   15.535   6.7191 14.87553 12.05682 
1 1 1    9   36   27 o   21.888   5.9399   5.3011   3.4848   6.3240   6.0734   4.7991   4.2549   23.106   9.0495   20.670   7.6965 2.435186 11.87980 
1 1 1    9   36   28 o   71.670   3.0875   53.916   4.2703   51.429   5.3318   58.364   7.1316   69.942   3.8116   73.398   4.8582 -3.456238 6.174965 
1 1 1    9   36   29 o   17.622   4.8954   2.1065   2.2303   1.0015   2.5582   5.6076   4.5537   13.643   5.6751   21.601   7.9782 -7.957365 9.790714 
1 1 1    9   36   30 o   24.045   4.8878   6.2654   2.5136   3.5660   3.0932   11.514   4.3131   17.906   6.5803   30.183   7.2292 -12.27725 9.775595 
1 1 1    9   36   31 o   16.863   4.6243   1.9407   2.1513   0.3955   2.5778   5.4869   3.9051   12.766   5.5160   20.959   7.4236 -8.192813 9.248567 
1 1 1    9   36   32 o   15.752   4.5981   1.9470   1.9904   1.8594   2.2191   2.3075   4.5013   14.191   5.4881   17.313   7.3791 -3.122110 9.196204 
1 1 1    9   36   33 o   25.231   4.5191   7.1015   2.1924   5.1132   2.6372   11.550   3.9448   20.322   6.0466   30.141   6.7176 -9.819860 9.038107 
1 1 1    9   36   34 o   19.137   5.7607   3.4552   3.2136   6.1398   7.3388   2.8183   3.5745   21.468   9.2917   16.805   6.8121 4.662594 11.52135 
1 1 1    9   37    0 o   42.411   4.4397   19.205   5.1063   19.205   5.1063   19.205   5.1063   42.411   6.2786   42.411   6.2786 -0.000000 0.000000 
1 1 1    9   37    1 f   20.466   5.3633   3.6741   3.0328   5.4035   3.9890   1.3049   4.6690   22.650   7.5296   18.282   7.6396 4.368786 10.72653 
1 1 1    9   37    2 o   38.116   4.7433   16.394   3.4314   28.081   5.0179   6.1290   4.7029   52.141   4.8119   24.091   8.1757 28.05007 9.486648 
1 1 1    9   37    3 o   16.953   4.9229   1.1041   2.7676  -0.8347   4.0684   2.7743   3.7760   15.249   6.7470   18.657   7.1706 -3.407718 9.845804 
1 1 1    9   37    4 o   60.858   3.4459   37.771   4.1639   33.825   5.5042   43.052   6.3668   57.218   4.8098   64.498   4.9357 -7.279350 6.891705 
1 1 1    9   37    5 o   37.634   4.6265   15.319   3.3583   15.788   4.4634   14.706   5.0982   38.810   5.7503   36.458   7.2494 2.352634 9.253098 
1 1 1    9   37    6 o   79.758   3.1057   66.306   4.8804   72.700   6.5919   58.550   7.2603   84.303   3.9097   75.214   4.8264 9.088242 6.211302 
1 1 1    9   37    7 o   37.237   6.3324   15.296   3.9702   14.941   4.4229   16.769   9.0091   37.650   5.8736   36.824   11.220 0.8267403 12.66483 
1 1 1    9   37    8 o   52.579   4.3709   27.062   4.0559   34.600   8.2595   24.667   4.6560   56.394   7.3230   48.763   4.7741 7.630898 8.741738 
1 1 1    9   37    9 o  120.978   3.2423  151.410   7.8413  156.206   11.301  146.956   10.889  122.810   4.6009  119.146   4.5697 3.663933 6.484656 
1 1 1    9   37   10 o   70.570   3.4343   51.768   4.8378   52.155   7.0734   51.428   6.6314   70.737   4.9998   70.404   4.7095 0.3330231 6.868613 
1 1 1    9   37   11 o   52.660   3.1955   28.744   3.3582   26.866   4.7772   30.578   4.7217   50.887   4.6940   54.432   4.3372 -3.545521 6.390976 
1 1 1    9   37   12 o   55.557   3.2275   32.019   3.5848   32.553   5.0301   31.468   5.1101   56.061   4.4863   55.052   4.6412 1.008953 6.455024 
1 1 1    9   37   13 o   51.769   3.8952   27.944   3.9508   30.401   6.3498   26.393   5.0466   53.362   5.9498   50.176   5.0288 3.185822 7.790322 
1 1 1    9   37   14 o   37.878   4.8443   16.093   3.5326   14.694   5.3415   17.180   4.7096   35.692   7.7020   40.064   5.8776 -4.372482 9.688534 
1 1 1    9   37   15 o   23.954   4.4749   6.3716   2.7095   11.493   3.6025  -0.2985   4.1113   32.368   5.7723   15.540   6.8396 16.82790 8.949862 
1 1 1    9   37   16 o   23.113   5.3045   6.0708   2.8251   6.7872   3.6969   5.0651   4.3800   24.350   7.1356   21.877   7.8506 2.473347 10.60892 
1 1 1    9   37   17 o   21.047   5.3637   4.5136   2.9828   6.1860   4.0623   2.5569   4.3940   23.344   7.5985   18.750   7.5724 4.593746 10.72740 
1 1 1    9   37   18 o   16.039   4.8844   0.4047   2.8475   1.2495   4.1248  -0.3644   3.9359   16.971   7.1408   15.107   6.6663 1.864772 9.768837 
1 1 1    9   37   19 o   45.485   3.7901   22.199   3.4428   23.422   4.8586   20.965   4.8792   46.842   5.1861   44.127   5.5285 2.715218 7.580297 
1 1 1    9   37   20 o   24.968   4.9963   7.4481   3.0416   11.621   3.9960   1.7009   4.6895   31.909   6.4872   18.026   7.6007 13.88291 9.992658 
1 1 1    9   37   21 o   84.425   2.9882   74.772   5.0118   73.770   7.4971   75.581   6.7388   83.675   4.4799   85.175   3.9559 -1.499733 5.976473 
1 1 1    9   37   22 o   47.466   3.9049   24.489   3.6962   24.790   5.0655   24.146   5.4056   47.937   5.2834   46.994   5.7513 0.9431534 7.809771 
1 1 1    9   37   23 o   16.920   5.0173   1.3321   2.9740  -1.1762   4.5311   3.2305   3.9419   15.182   6.8914   18.658   7.2940 -3.475501 10.03464 
1 1 1    9   37   24 o   56.334   3.8524   35.238   3.9551   36.052   4.7667   33.439   7.0859   58.485   4.0751   54.182   6.5389 4.303215 7.704837 
1 1 1    9   37   25 o   30.792   5.0100   10.754   2.9107   8.9761   3.5735   14.258   5.0172   27.503   6.5759   34.081   7.5603 -6.577662 10.01997 
1 1 1    9   37   26 o   21.908   5.0723   5.6448   2.6633   3.6544   3.7721   7.6234   3.7610   18.841   7.1884   24.976   7.1582 -6.135185 10.14457 
1 1 1    9   37   27 o   36.090   5.9757   17.144   4.1112   15.629   7.3447   17.835   4.9612   32.732   10.163   39.447   6.2885 -6.715412 11.95144 
1 1 1    9   37   28 o   21.776   5.3233   5.9626   2.8903   4.3179   4.5242   7.0968   3.7569   19.821   7.7979   23.730   7.2487 -3.908842 10.64667 
1 1 1    9   37   29 o   15.448   4.6514   1.1707   2.3175   0.5170   2.7565   2.7470   4.2804   13.224   5.7088   17.671   7.3451 -4.446418 9.302702 
1 1 1    9   37   30 o   21.409   4.8876   5.7037   2.3219   5.9210   2.8009   5.2260   4.1519   22.153   6.1219   20.666   7.6209 1.486824 9.775273 
1 1 1    9   37   31 o   16.951   4.8218   2.1887   2.3750   0.7641   2.8578   5.3698   4.2705   13.530   5.8263   20.371   7.6846 -6.841250 9.643607 
1 1 1    9   37   32 o   17.379   5.5118   1.9306   2.2977   1.8198   2.3745   3.5610   9.1073   14.221   5.6319   20.538   9.4764 -6.317068 11.02364 
1 1 1    9   37   33 f   15.061   4.3061   2.0761   1.9835   2.4976   2.4369   1.2488   3.4140   15.342   5.7999   14.780   6.3664 0.5626373 8.612209 
1 1 1    9   38    0 f   54.476   4.3780   31.734   6.5961   31.734   6.5961   31.734   6.5961   54.476   6.1914   54.476   6.1914 -0.000000 0.000000 
1 1 1    9   38    1 o   25.336   5.5611   7.2193   3.0865   6.6931   4.9498   7.5541   3.9480   24.758   8.3876   25.915   7.3043 -1.157700 11.12227 
1 1 1    9   38    2 o   31.883   5.2309   10.891   3.2807   15.907   5.2148   7.6046   4.2206   37.790   7.1595   25.976   7.6282 11.81458 10.46171 
1 1 1    9   38    3 o   34.255   4.9350   12.823   3.2426   15.169   5.0042   11.124   4.2572   36.952   7.0248   31.558   6.9333 5.393831 9.870086 
1 1 1    9   38    4 o   46.389   4.4170   24.329   3.7172   18.618   5.9192   28.048   4.7766   40.738   7.5485   52.041   4.5892 -11.30302 8.834060 
1 1 1    9   38    5 o   80.008   3.1283   66.588   4.8881   63.889   7.6987   68.411   6.3270   78.339   4.9137   81.676   3.8732 -3.337082 6.256699 
1 1 1    9   38    6 o   38.879   5.5292   17.381   4.1528   19.674   5.5094   14.365   6.3197   42.856   6.4277   34.901   8.9985 7.955193 11.05842 
1 1 1    9   38    7 o   38.096   5.0081   16.085   3.7225   14.822   5.3748   17.249   5.1607   36.104   7.6740   40.087   6.4368 -3.983391 10.01613 
1 1 1    9   38    8 o   22.480   5.3665   4.8379   3.2328   0.3411   4.7171   8.8207   4.4393   17.231   7.4535   27.729   7.7229 -10.49805 10.73302 
1 1 1    9   38    9 o   14.896   4.6603  -0.6573   2.7564  -2.2193   4.3772   0.3692   3.5483   14.564   6.6579   15.228   6.5228 -0.6638803 9.320669 
1 1 1    9   38   10 o   49.492   3.9743   26.773   3.8038   21.780   5.7643   30.624   5.0626   44.830   6.4291   54.153   4.6743 -9.323666 7.948684 
1 1 1    9   38   11 o   84.105   3.8555   72.288   5.9023   82.348   11.163   68.385   6.9537   87.065   6.4110   81.145   4.2847 5.919495 7.711024 
1 1 1    9   38   12 o   26.913   6.3148   7.6784   3.5951   11.138   7.0466   6.4612   4.1801   29.973   10.008   23.853   7.7042 6.120863 12.62962 
1 1 1    9   38   13 o   40.337   5.7558   18.634   4.1573   19.748   7.7611   18.186   4.9231   39.659   9.8232   41.015   6.0016 -1.355564 11.51151 
1 1 1    9   38   14 o   20.724   5.4018   4.3256   2.9494   4.6126   4.2847   4.0672   4.0661   21.175   7.7483   20.274   7.5287 0.9010544 10.80361 
1 1 1    9   38   15 o   31.797   5.0130   11.626   3.1057   11.598   4.5133   11.651   4.2803   31.663   7.2756   31.931   6.8982 -0.2679958 10.02592 
1 1 1    9   38   16 o   55.962   3.5232   33.510   3.8680   31.323   5.9496   35.111   5.0908   54.012   5.5076   57.911   4.3953 -3.898735 7.046447 
1 1 1    9   38   17 o   29.828   5.7512   11.836   3.8693   15.335   4.7725   5.1246   6.6095   36.606   6.7736   23.050   9.2963 13.55548 11.50234 
1 1 1    9   38   18 o   51.675   3.7766   29.587   3.7103   32.361   4.7427   25.210   5.9568   55.554   4.2686   47.796   6.2315 7.757740 7.553262 
1 1 1    9   38   19 o   27.955   5.0935   9.3142   2.8737   10.211   3.8543   8.1921   4.3123   29.751   6.6468   26.158   7.7198 3.592327 10.18707 
1 1 1    9   38   20 o   63.263   2.9950   41.938   3.7769   40.385   5.1028   43.818   5.6169   62.063   4.1110   64.464   4.3566 -2.400856 5.990024 
1 1 1    9   38   21 o   67.663   3.4443   50.847   4.4584   40.046   6.8374   58.837   5.8806   60.374   5.6625   74.951   3.9229 -14.57725 6.888631 
1 1 1    9   38   22 o   22.047   5.5063   5.6286   2.9766   5.3669   3.7976   6.0456   4.7933   21.459   7.3468   22.635   8.2037 -1.175394 11.01253 
1 1 1    9   38   23 o   30.079   5.1071   10.870   3.0806   7.9799   4.1740   14.327   4.5655   25.356   7.6199   34.801   6.8019 -9.445841 10.21412 
1 1 1    9   38   24 f   21.948   5.3127   5.7860   2.9797   7.7209   3.8764   2.9916   4.6584   25.071   7.2939   18.825   7.7265 6.245157 10.62545 
1 1 1    9   38   25 o   15.235   4.5692   1.0439   2.4459   2.0168   3.1249  -0.4947   3.9298   15.941   6.4074   14.529   6.5159 1.411695 9.138466 
1 1 1    9   38   26 o   27.363   4.4838   9.6535   2.5193   12.212   3.2040   5.5087   4.0776   33.444   4.7901   21.283   7.5810 12.16074 8.967543 
1 1 1    9   38   27 o   24.199   4.8138   7.8491   2.6193   9.9354   3.2843   4.2028   4.3420   29.014   5.8649   19.384   7.6350 9.630024 9.627606 
1 1 1    9   38   28 o   38.858   4.9234   18.978   3.6242   14.467   5.3662   22.761   4.9144   32.911   8.1783   44.806   5.4841 -11.89473 9.846800 
1 1 1    9   38   29 o   31.897   5.0862   13.377   3.2696   9.7058   4.8673   16.397   4.4136   26.328   8.2934   37.465   5.8904 -11.13662 10.17239 
1 1 1    9   38   30 o   35.862   4.0730   13.150   2.6619   9.0001   3.1657   23.169   4.9184   27.114   5.9974   44.611   5.5125 -17.49656 8.145968 
1 1 1    9   38   31 o   25.595   4.9981   10.652   3.1987   12.677   3.4420  -2.1723   8.6608   33.314   5.1660   17.876   8.5578 15.43774 9.996171 
1 1 1    9   38   32 o   11.747   3.8740  -2.0046   2.1865  -3.4405   2.8110   0.1951   3.4792   9.7546   4.7167   13.739   6.1470 -3.984780 7.748073 
1 1 1    9   39    0 o   28.370   6.4657   10.725   4.5659   10.725   4.5659   10.725   4.5659   28.370   9.1439   28.370   9.1439 -0.000000 0.000000 
1 1 1    9   39    1 o   42.976   3.9788   19.590   3.4111   17.761   4.7021   21.622   4.9560   40.802   5.7620   45.150   5.4883 -4.347775 7.957554 
1 1 1    9   39    2 o   54.912   3.4181   31.609   3.7499   30.717   5.3740   32.454   5.2350   54.087   4.9679   55.737   4.6962 -1.649853 6.836233 
1 1 1    9   39    3 o   41.404   4.0111   18.212   3.2980   21.257   4.8021   15.493   4.5373   44.808   5.3585   38.000   5.9702 6.808308 8.022255 
1 1 1    9   39    4 o   54.283   3.5763   30.983   3.8735   31.651   5.6989   30.410   5.2808   54.745   5.2049   53.821   4.9059 0.9245567 7.152572 
1 1 1    9   39    5 o   32.116   7.0926   10.471   4.2547   8.4697   4.7471   18.645   9.5941   26.919   8.1335   37.313   11.622 -10.39415 14.18525 
1 1 1    9   39    6 o   46.528   4.3586   23.417   4.0509   24.711   5.7370   22.130   5.7206   47.910   5.9873   45.146   6.3356 2.763222 8.717109 
1 1 1    9   39    7 f   36.351   4.7253   14.472   3.3460   17.397   5.0584   12.197   4.4614   40.004   6.3224   32.698   7.0242 7.305580 9.450538 
1 1 1    9   39    8 o   20.982   5.5905   4.2979   3.1915   4.2696   4.3634   4.3305   4.6802   20.818   7.7855   21.147   8.0249 -0.3285065 11.18093 
1 1 1    9   39    9 o   62.758   3.2225   41.187   4.0414   43.523   5.8214   39.014   5.6151   64.500   4.5127   61.015   4.6015 3.485550 6.444964 
1 1 1    9   39   10 o   15.894   4.9148   0.0061   2.9350   0.3581   4.4776  -0.2591   3.8863   16.667   7.2364   15.122   6.6526 1.544876 9.829668 
1 1 1    9   39   11 f   55.965   4.0639   34.335   4.3467   31.023   7.0459   36.370   5.5229   53.088   6.6361   58.843   4.6929 -5.755188 8.127804 
1 1 1    9   39   12 o   67.237   3.5895   48.797   4.6708   43.734   7.3478   52.230   6.0507   63.700   5.7675   70.773   4.2747 -7.073814 7.178966 
1 1 1    9   39   13 o   29.085   5.6516   10.616   3.5725   6.4285   5.6315   13.436   4.6216   24.005   8.8710   34.165   7.0047 -10.15994 11.30315 
1 1 1    9   39   14 o   18.185   5.5542   1.0710   3.3475   2.4315   6.3572   0.5490   3.9376   20.534   8.7612   15.835   6.8293 4.698895 11.10848 
1 1 1    9   39   15 o   31.350   5.7977   12.260   3.7206   9.9030   5.6923   14.019   4.9162   28.144   8.9804   34.557   7.3351 -6.413164 11.59533 
1 1 1    9   39   16 o   67.922   2.8991   47.912   3.9259   43.799   5.3189   52.836   5.8190   64.733   4.1083   71.111   4.0915 -6.377640 5.798178 
1 1 1    9   39   17 o   67.907   2.9988   48.278   4.0410   40.687   5.5566   56.802   5.8876   62.072   4.4759   73.742   3.9920 -11.67084 5.997510 
1 1 1    9   39   18 o   18.382   5.1774   2.7858   2.7840   2.2501   3.5313   3.6656   4.5253   17.006   6.8213   19.757   7.7905 -2.750824 10.35482 
1 1 1    9   39   19 o   21.588   5.4467   5.3594   2.9820   5.9160   3.9175   4.5925   4.5983   22.377   7.4618   20.799   7.9364 1.577812 10.89335 
1 1 1    9   39   20 o   57.400   3.7919   35.837   4.2928   28.644   5.8464   44.252   6.3236   50.811   5.7531   63.988   4.9412 -13.17743 7.583754 
1 1 1    9   39   21 o   42.886   5.2684   21.365   4.3387   16.360   5.6385   28.630   6.7931   36.155   8.0101   49.616   6.8457 -13.46175 10.53680 
1 1 1    9   39   22 o   15.131   4.6681   0.3913   2.6752  -0.1372   3.8424   0.8885   3.7268   14.737   6.5340   15.525   6.6686 -0.7880154 9.336144 
1 1 1    9   39   23 o   26.080   4.9781   7.7317   2.7475   4.6748   3.5339   12.404   4.3688   20.126   7.0686   32.033   7.0116 -11.90786 9.956290 
1 1 1    9   39   24 o   50.795   3.9929   28.928   3.9644   21.910   5.4197   37.003   5.8140   43.583   6.2177   58.007   5.0114 -14.42426 7.985891 
1 1 1    9   39   25 o   14.354   4.3914   0.7376   2.2969   1.3679   2.8811  -0.3618   3.8050   14.519   6.0299   14.190   6.3858 0.3284502 8.782794 
1 1 1    9   39   26 o   17.692   4.6747   2.6998   2.3527   0.3679   3.0782   5.9758   3.6485   13.648   5.9628   21.735   7.2011 -8.087406 9.349387 
1 1 1    9   39   27 o   19.951   4.8869   4.7800   2.3415   4.3942   3.0076   5.3736   3.7309   19.162   6.5381   20.741   7.2651 -1.579449 9.773845 
1 1 1    9   39   28 o   19.105   4.8427   4.3653   2.3040   3.6010   2.9294   5.6049   3.7308   17.530   6.4074   20.680   7.2629 -3.149836 9.685326 
1 1 1    9   39   29 o   36.022   4.2256   14.555   2.8862   11.767   3.5619   19.887   4.9253   31.230   5.9174   40.813   6.0339 -9.582968 8.451221 
1 1 1    9   39   30 o   16.092   5.4817  -2.2112   4.1618  -2.5865   4.6615  -0.7369   9.2386   13.607   6.4298   18.576   8.8800 -4.969607 10.96343 
1 1 1    9   40    0 o   85.580   2.8726   75.099   6.9198   75.099   6.9198   75.099   6.9198   85.580   4.0625   85.580   4.0625 -0.000000 0.000000 
1 1 1    9   40    1 o   19.256   5.5123   2.2928   3.4509   4.7734   4.7393  -0.5067   5.0347   21.703   8.1145   16.810   7.4630 4.892927 11.02454 
1 1 1    9   40    2 o   40.861   4.9069   19.083   3.8266   21.799   5.1876   15.842   5.6675   45.015   5.7622   36.708   7.9442 8.306374 9.813885 
1 1 1    9   40    3 o   35.607   5.3661   14.892   3.7484   16.997   5.0186   12.234   5.6371   39.446   6.3614   31.768   8.6438 7.677750 10.73229 
1 1 1    9   40    4 f   19.667   5.5604   2.5990   3.7212   5.8557   4.0618 -14.4128   9.2834   22.834   7.5980   16.500   8.1204 6.333921 11.12075 
1 1 1    9   40    5 o   42.962   5.4198   21.078   4.4405   20.799   5.7091   21.505   7.0650   43.512   6.5604   42.412   8.6289 1.100475 10.83953 
1 1 1    9   40    6 o   16.523   5.0649   0.3479   3.0513   1.0068   4.7334  -0.1205   3.9912   17.621   7.5405   15.425   6.7642 2.195705 10.12982 
1 1 1    9   40    7 o   26.949   5.2895   8.4530   3.1249   11.911   4.4197   4.9959   4.4189   32.168   7.0619   21.730   7.8767 10.43844 10.57890 
1 1 1    9   40    8 o   34.375   4.9277   13.610   3.2606   12.890   4.7942   14.230   4.4476   33.229   7.4055   35.521   6.5028 -2.291504 9.855302 
1 1 1    9   40    9 o   37.417   4.7798   15.876   3.4820   17.829   4.9188   13.914   4.9299   40.348   6.0955   34.485   7.3641 5.863098 9.559521 
1 1 1    9   40   10 o   65.969   3.8050   47.460   4.8166   44.331   7.8230   49.371   6.1126   63.461   6.1637   68.478   4.4632 -5.017857 7.609906 
1 1 1    9   40   11 o   52.971   4.5473   32.300   4.4159   27.439   7.5408   34.837   5.4476   48.624   7.7542   57.319   4.7520 -8.695732 9.094507 
1 1 1    9   40   12 o   28.588   5.2515   9.8912   3.1464   6.6359   4.5959   12.763   4.3167   23.826   8.0822   33.350   6.7076 -9.524427 10.50304 
1 1 1    9   40   13 o   33.196   5.0533   12.893   3.2546   13.085   4.5540   12.692   4.6529   33.540   7.0159   32.852   7.2747 0.6878014 10.10660 
1 1 1    9   40   14 o   18.874   5.0402   2.8685   2.7253   0.5335   3.6443   5.8313   4.1051   15.272   6.5780   22.476   7.6384 -7.203805 10.08043 
1 1 1    9   40   15 o   18.999   5.0620   2.6276   2.8662  -0.6775   3.8880   6.5614   4.2417   14.519   6.4969   23.478   7.7645 -8.958986 10.12409 
1 1 1    9   40   16 o   27.226   5.6902   10.465   3.7965   1.1912   7.8509   13.296   4.3373   20.642   9.2345   33.810   6.6512 -13.16783 11.38048 
1 1 1    9   40   17 o   48.411   6.1112   33.145   4.4088   22.119   9.4526   36.210   4.9841   38.350   11.455   58.471   4.2620 -20.12088 12.22232 
1 1 1    9   40   18 f   63.903   5.9064   57.185   5.8861   29.433   9.7969   72.861   7.3633   45.198   10.940   82.609   4.4567 -37.41100 11.81272 
1 1 1    9   40   19 o   36.147   4.8127   15.024   3.3825   12.256   4.4593   18.775   5.1907   31.785   7.1832   40.509   6.4069 -8.723532 9.625363 
1 1 1    9   40   20 o   23.849   5.0033   7.3036   2.8984   10.109   3.6328   2.3905   4.8075   29.334   6.3706   18.363   7.7168 10.97184 10.00668 
1 1 1    9   40   21 o   15.480   4.7127   0.7879   2.6935   2.0215   3.3976  -1.2989   4.4192   16.273   6.6253   14.687   6.7041 1.585618 9.425491 
1 1 1    9   40   22 o   38.224   4.3353   16.149   3.2098   14.230   3.9881   19.679   5.4085   35.538   5.6110   40.910   6.6103 -5.371124 8.670564 
1 1 1    9   40   23 o   17.402   4.8317   2.8093   2.6822   4.7999   3.3294  -0.8711   4.5272   19.916   6.8738   14.887   6.7922 5.029170 9.663497 
1 1 1    9   40   24 o   49.002   4.1203   26.877   3.9668   21.280   5.1696   34.893   6.1860   42.724   6.0501   55.280   5.5952 -12.55619 8.240691 
1 1 1    9   40   25 o   35.392   4.4269   14.290   3.0152   11.572   3.8553   18.571   4.8387   30.872   6.4533   39.912   6.0618 -9.039268 8.853828 
1 1 1    9   40   26 o   15.957   4.5202   2.4564   2.1874   2.6413   2.9239   2.2212   3.2963   16.058   6.2811   15.855   6.5022 0.2030687 9.040476 
1 1 1    9   40   27 o   20.287   4.9495   5.1923   2.4444   4.1829   3.2917   6.4333   3.6498   18.549   6.7909   22.025   7.2024 -3.476463 9.899045 
1 1 1    9   40   28 o   36.794   4.0235   15.728   2.9147   14.848   3.7704   17.034   4.5949   35.945   5.2447   37.643   6.1032 -1.698593 8.047049 
1 1 1    9   40   29 o   18.680   6.8638   4.4702   3.3653   4.4702   3.3653  ?   ?    18.680   6.8638  ?   ?       ?      ? 
1 1 1    9   41    0 o   45.203   5.0967   22.852   6.1133   22.852   6.1133   22.852   6.1133   45.203   7.2079   45.203   7.2079 -0.000000 0.000000 
1 1 1    9   41    1 o   24.857   5.6252   7.4291   3.3057   9.4273   4.3707   4.7581   5.0533   28.097   7.5960   21.616   8.2989 6.481333 11.25033 
1 1 1    9   41    2 o   22.218   5.3425   5.4818   3.0010   2.8193   4.4285   7.7426   4.0809   18.877   7.6110   25.558   7.4994 -6.681274 10.68498 
1 1 1    9   41    3 o   16.248   4.8582   0.9820   2.7273   2.0210   4.0049   0.0835   3.7245   17.475   7.1668   15.020   6.5608 2.454932 9.716323 
1 1 1    9   41    4 o   27.463   6.3547   8.8011   3.6294   8.2613   4.1528   10.547   7.4678   26.348   7.5123   28.578   10.251 -2.230402 12.70932 
1 1 1    9   41    5 o   59.219   3.6358   37.269   4.2770   39.880   6.5100   35.286   5.6732   60.871   5.3474   57.566   4.9275 3.304901 7.271532 
1 1 1    9   41    6 o   65.909   3.2805   45.925   4.3232   47.333   6.1449   44.546   6.0834   66.947   4.5894   64.871   4.6888 2.075760 6.561069 
1 1 1    9   41    7 o   15.352   4.8045  -0.3009   2.9007  -0.3102   4.3764  -0.2937   3.8739   15.767   6.9844   14.936   6.5993 0.8315372 9.608982 
1 1 1    9   41    8 o   45.697   4.2187   22.745   3.8436   25.118   5.6943   20.760   5.2093   47.886   5.9457   43.508   5.9866 4.378330 8.437437 
1 1 1    9   41    9 o   52.005   4.8161   31.133   4.8473   26.418   7.4001   34.677   6.4151   47.584   7.7759   56.427   5.6845 -8.842758 9.632103 
1 1 1    9   41   10 o   31.446   5.2110   11.935   3.2620   9.0712   4.6990   14.598   4.5318   27.221   8.0656   35.672   6.6004 -8.450451 10.42204 
1 1 1    9   41   11 o   51.554   4.4286   29.813   4.3811   28.886   7.1687   30.366   5.5350   50.093   7.1554   53.014   5.2203 -2.921066 8.857266 
1 1 1    9   41   12 o   18.598   5.4050   2.5356   3.0596   3.3730   5.3808   2.1355   3.7195   20.137   8.2909   17.059   6.9365 3.077581 10.80992 
1 1 1    9   41   13 o   21.361   5.4547   5.1859   2.9944   4.7852   4.4097   5.5288   4.0791   20.923   7.8263   21.800   7.6003 -0.8767624 10.90945 
1 1 1    9   41   14 o   24.258   5.7690   7.2756   3.3154   6.7620   4.6884   7.7893   4.6888   23.538   8.1538   24.978   8.1635 -1.439753 11.53804 
1 1 1    9   41   15 o   29.642   4.9966   10.653   2.9834   7.6121   4.1703   13.841   4.2698   24.794   7.6502   34.489   6.4296 -9.694706 9.993220 
1 1 1    9   41   16 f   48.633   4.2574   24.715   3.9592   20.284   4.8115   34.007   6.9673   42.724   5.6309   54.543   6.3871 -11.81866 8.514809 
1 1 1    9   41   17 o   42.450   5.1257   19.685   4.3517   19.685   4.3517  ?   ?    42.450   5.1257  ?   ?       ?      ? 
1 1 1    9   41   18 o   31.904   5.4742   13.483   3.9073   6.1356   5.8719   19.322   5.2343   22.754   8.9009   41.054   6.3750 -18.29972 10.94836 
1 1 1    9   41   19 o   51.250   4.1555   30.885   4.0238   23.294   6.1540   36.553   5.3182   44.333   6.9407   58.167   4.5715 -13.83463 8.310923 
1 1 1    9   41   20 o   31.599   6.1508   13.430   3.9964   11.536   5.3034   15.920   6.0792   29.106   8.5519   34.092   8.8426 -4.986124 12.30154 
1 1 1    9   41   21 o   21.171   5.4224   5.6753   2.9559   6.0732   3.8083   5.0723   4.6881   21.830   7.3571   20.512   7.9677 1.317991 10.84488 
1 1 1    9   41   22 o   17.195   4.9416   2.6754   2.6321   2.5059   3.4314   2.9177   4.1025   16.637   6.7030   17.753   7.2626 -1.115959 9.883121 
1 1 1    9   41   23 o   36.339   4.3676   15.562   3.0383   15.330   3.9371   15.905   4.7775   36.819   5.3465   35.859   6.9080 0.9604225 8.735236 
1 1 1    9   41   24 o   22.945   4.6890   6.9511   2.7013   10.798   3.5762   1.8404   4.1221   29.606   6.2354   16.284   7.0047 13.32164 9.377978 
1 1 1    9   41   25 o   37.875   4.5635   17.675   3.3658   18.925   4.7100   16.371   4.8117   39.937   5.8967   35.813   6.9663 4.123871 9.126956 
1 1 1    9   41   26 o   23.105   4.6613   7.5160   2.6788   10.465   3.3063   1.8803   4.5705   29.483   5.8141   16.728   7.2875 12.75517 9.322650 
1 1 1    9   41   27 f   16.762   5.5078   1.1069   2.8601   0.9063   3.0061   3.0231   9.2899   13.754   5.9499   19.769   9.2705 -6.014878 11.01562 
1 1 1    9   42    0 o   10.036   4.8829  -1.9211   4.3011  -1.9211   4.3011  -1.9211   4.3011   10.036   6.9055   10.036   6.9055 -0.000000 0.000000 
1 1 1    9   42    1 o   43.154   4.4746   20.816   3.8470   19.443   5.5317   22.101   5.3535   41.533   6.6594   44.774   5.9784 -3.240795 8.949249 
1 1 1    9   42    2 o   26.502   5.9237   8.6045   3.4720   9.1852   5.4226   8.2011   4.5200   27.058   8.7783   25.946   7.9562 1.112494 11.84732 
1 1 1    9   42    3 o   26.702   6.4821   8.4499   4.2099   5.6912   5.4733   12.447   6.5879   22.724   8.6622   30.680   9.6454 -7.956326 12.96411 
1 1 1    9   42    4 o   15.628   4.8450  -0.4103   3.0690  -3.9669   4.7891   2.0680   3.9977   13.859   6.5382   17.396   7.1518 -3.537187 9.689996 
1 1 1    9   42    5 o   61.277   3.1800   39.870   3.8867   40.666   5.3442   38.977   5.6630   62.073   4.3048   60.481   4.6817 1.592125 6.359955 
1 1 1    9   42    6 o   71.240   3.5173   55.114   4.8792   51.736   7.6652   57.415   6.3265   68.747   5.5749   73.734   4.2901 -4.986725 7.034519 
1 1 1    9   42    7 o   41.357   6.4695   20.543   4.9166   17.733   5.9060   26.886   8.8736   38.032   8.0154   44.681   10.157 -6.649479 12.93896 
1 1 1    9   42    8 o   36.477   5.9877   19.250   4.3443   10.241   8.2067   22.758   5.1206   27.481   10.569   45.474   5.6303 -17.99301 11.97530 
1 1 1    9   42    9 o   43.333   5.0645   20.447   4.1411   30.170   6.9992   15.210   5.1366   51.187   6.8368   35.478   7.4736 15.70959 10.12901 
1 1 1    9   42   10 o   14.619   4.8045  -2.2602   3.1198  -1.1362   5.5878  -2.7693   3.7605   16.640   7.5796   12.599   5.9063 4.041105 9.609081 
1 1 1    9   42   11 o   19.410   5.4010   3.6655   3.1220   2.2710   4.7425   4.7320   4.1474   18.240   7.6649   20.579   7.6113 -2.338894 10.80194 
1 1 1    9   42   12 o   47.054   3.8913   23.548   3.5914   19.177   4.5919   30.435   5.7636   41.636   5.5143   52.472   5.4920 -10.83693 7.782684 
1 1 1    9   42   13 o   50.931   3.7481   27.718   3.7649   23.320   4.8769   34.205   5.9232   46.075   5.2923   55.787   5.3088 -9.711632 7.496117 
1 1 1    9   42   14 o   46.311   4.1678   22.242   3.6260   19.020   4.3268   29.844   6.6454   41.678   5.1908   50.944   6.5222 -9.266605 8.335685 
1 1 1    9   42   15 o   36.097   5.3546   15.461   3.6820   12.858   4.6885   19.649   5.9474   32.319   7.4081   39.875   7.7336 -7.555687 10.70929 
1 1 1    9   42   16 o   22.593   4.9306   5.5567   2.7680   1.5940   3.7338   10.392   4.1245   16.164   6.7972   29.022   7.1443 -12.85819 9.861117 
1 1 1    9   42   17 o   36.536   4.6039   15.867   3.2433   12.478   4.5288   19.435   4.6469   31.577   7.3097   41.495   5.5994 -9.917673 9.207829 
1 1 1    9   42   18 o   21.879   5.3534   6.1157   2.8660   6.6924   3.8682   5.4137   4.2672   22.839   7.4146   20.919   7.7238 1.920118 10.70670 
1 1 1    9   42   19 o   18.045   5.0924   3.3347   2.7956   4.1439   3.5554   2.0240   4.5249   18.907   7.0363   17.183   7.3634 1.723957 10.18474 
1 1 1    9   42   20 o   29.734   5.7221   11.843   3.4991   12.362   4.8149   11.262   5.0937   30.732   7.8139   28.736   8.3615 1.995661 11.44426 
1 1 1    9   42   21 o   33.710   5.9857   15.335   3.9873   13.137   5.1587   18.598   6.2843   30.958   8.2000   36.462   8.7220 -5.504194 11.97136 
1 1 1    9   42   22 o   17.097   5.5846   0.9467   3.7896   1.7777   4.1142  -3.7062   9.7349   16.187   6.9809   18.006   8.7188 -1.818920 11.16918 
1 1 1    9   42   23 o   14.310   4.9636  -2.5189   3.0871  -2.0056   3.2697  -6.7333   9.3692   11.743   5.5057   16.876   8.2606 -5.132410 9.927257 
1 1 1    9   42   24 o   15.419   5.0998   0.0558   2.8810   0.3949   3.0842  -2.2659   8.0706   13.472   5.9266   17.366   8.3010 -3.894022 10.19958 
1 1 1    9   42   25 o   18.133   5.7860   1.7065   3.3465   0.5319   3.6635   7.6268   8.2247   14.301   6.3553   21.966   9.6706 -7.665188 11.57200 
1 1 1    9   43    0 o   11.422   5.7034  -5.0073   6.8588  -5.0073   6.8588  -5.0073   6.8588   11.422   8.0659   11.422   8.0659 -0.000000 0.000000 
1 1 1    9   43    1 o   42.143   6.4544   23.194   5.4187   28.334   7.6913   18.129   7.6353   48.352   7.9535   35.935   10.167 12.41677 12.90871 
1 1 1    9   43    2 o   34.675   6.2957   15.180   4.5493   9.6987   5.9851   22.680   7.0011   27.036   9.2231   42.314   8.5719 -15.27793 12.59138 
1 1 1    9   43    3 o   44.004   6.6610   25.695   5.6672   24.286   9.0237   26.612   7.2826   40.975   10.841   47.034   7.7418 -6.059402 13.32191 
1 1 1    9   43    4 o   19.854   6.4061   0.1406   5.5390  -0.0000   8.9433   0.2281   7.0549   20.617   9.4632   19.090   8.6373 1.526157 12.81230 
1 1 1    9   43    5 o   19.147   5.9153   1.8940   4.1889   2.7088   5.1409   0.2843   7.2260   19.033   7.9885   19.260   8.7263 -0.2266350 11.83061 
1 1 1    9   43    6 o   46.932   5.2776   26.205   4.3224   25.997   5.1449   26.703   7.9693   48.672   5.2854   45.193   9.1365 3.478729 10.55514 
1 1 1    9   43    7 o   36.966   8.8735   17.913   6.4870   17.913   6.4870  ?   ?    36.966   8.8735  ?   ?       ?      ? 
1 1 1    9   43    8 o   27.215   6.7073   10.363   4.2621   11.176   4.5999   5.4300   11.332   29.948   7.6511   24.483   11.019 5.464403 13.41462 
1 1 1    9   43    9 o   40.926   7.0331   17.397   4.1651   15.162   4.4441   33.537   11.943   36.641   6.0644   45.210   12.692 -8.568909 14.06611 
1 1 1    9   43   10 o   20.750   6.4612   3.0421   3.9578   3.1794   4.2282   2.0703   11.249   18.620   7.4660   22.880   10.547 -4.259836 12.92236 
1 1 1    9   43   11 o   17.318   5.5030   0.5008   3.4108   0.4309   3.8722   0.7430   7.2047   15.264   6.6781   19.372   8.7484 -4.108194 11.00602 
1 1 1    9   43   12 o   17.018   6.9217   2.3636   3.7047   2.3636   3.7047  ?   ?    17.018   6.9217  ?   ?       ?      ? 
1 1 1    9   43   13 o   46.247   6.2166   24.447   4.4504   22.130   4.9131   35.041   10.506   44.414   5.5310   48.079   11.135 -3.665367 12.43324 
1 1 1    9   43   14 o   22.305   5.5822   6.5806   3.1790   7.7129   3.6181   2.7465   6.6578   24.829   6.9907   19.781   8.7048 5.047960 11.16437 
1 1 1    9   43   15 o   17.346   4.8935   1.1084   3.4058   6.2160   3.9255 -14.4423   6.8495   22.044   7.4695   12.648   6.3241 9.396210 9.787059 
1 1 1    9   43   16 o   27.875   6.2010   9.6623   3.5408   7.4899   4.1502   15.473   6.7876   23.839   7.6742   31.911   9.7425 -8.072054 12.40205 
1 1 1    9   43   17 f   31.247   5.7644   9.8044   3.4629   5.4975   3.9760   23.334   7.0472   21.026   7.4864   41.468   8.7674 -20.44191 11.52877 
1 1 1    9   43   18 o   24.378   5.8301   8.3529   4.0344   12.492   5.0387   0.9604   6.7340   30.378   8.1305   18.379   8.3580 11.99860 11.66027 
1 1 1    9   43   19 o   25.780   6.2981   10.207   3.7386   10.528   4.0231   8.1729   10.122   28.433   7.0909   23.127   10.411 5.306276 12.59614 
1 1 1    9   43   20 o   38.164   6.7537   21.835   4.4117   21.239   4.8443   24.731   10.680   42.510   5.6978   33.817   12.247 8.693375 13.50731 
1 1 1    9   43   21 f   44.588   4.2542   23.146   3.7486   19.594   4.8904   28.206   5.8367   40.516   6.0352   48.661   5.9974 -8.144772 8.508379 
1 1 1    9   43   22 o   40.332   5.0158   20.115   3.5924   19.039   4.2721   22.714   6.6379   40.648   5.2550   40.015   8.5450 0.6324425 10.03160 
1 1 1    9   43   23 o   24.471   5.1469   7.5037   3.5309  -0.6058   4.9624   15.819   5.0250   15.000   6.9495   33.941   7.5939 -18.94070 10.29381 
1 1 1    9   44    0 o   20.495   7.3923   7.4674   5.3403   7.4674   5.3403   7.4674   5.3403   20.495   10.454   20.495   10.454 -0.000000 0.000000 
1 1 1    9   44    1 o   33.347   5.6356   13.973   3.7018   13.185   5.0075   14.923   5.4970   32.426   7.8042   34.268   8.1322 -1.842129 11.27113 
1 1 1    9   44    2 o   26.448   6.9710   9.8093   4.8997   10.882   5.5250   5.8581   10.603   28.571   8.8035   24.325   10.811 4.245184 13.94202 
1 1 1    9   44    3 o   37.922   5.4538   17.800   3.9923   17.868   5.5140   17.725   5.7878   38.229   7.4786   37.615   7.9401 0.6136665 10.90753 
1 1 1    9   44    4 o   27.346   5.7336   9.6756   3.4711   12.117   4.8601   7.1341   4.9592   30.955   7.8384   23.736   8.3699 7.218468 11.46721 
1 1 1    9   44    5 o   31.656   5.5272   12.642   3.4513   12.488   4.5373   12.853   5.3167   31.886   7.2731   31.427   8.3248 0.4597130 11.05441 
1 1 1    9   44    6 o   18.334   5.3180   1.5233   3.2509   6.3333   5.1394  -1.6849   4.1974   22.652   8.4539   14.016   6.4542 8.636618 10.63604 
1 1 1    9   44    7 o   25.399   5.9537   8.1556   3.5694   11.362   5.4681   5.7747   4.7117   28.978   8.7241   21.819   8.1041 7.158657 11.90738 
1 1 1    9   44    8 o   22.264   5.3598   5.9250   3.3508   0.2729   5.2480   9.8151   4.3538   16.822   7.5373   27.705   7.6223 -10.88289 10.71964 
1 1 1    9   44    9 o   25.978   6.0248   8.9515   3.5506   7.9240   4.5634   10.528   5.6522   24.545   8.0535   27.411   8.9629 -2.866131 12.04961 
1 1 1    9   44   10 o   21.296   5.4928   5.3180   3.0690   3.4733   4.0482   7.8108   4.7060   18.416   7.3346   24.176   8.1784 -5.760101 10.98555 
1 1 1    9   44   11 o   19.171   5.3759   3.9447   3.0512   3.1837   4.0474   4.9467   4.6440   17.981   7.2653   20.361   7.9257 -2.379601 10.75183 
1 1 1    9   44   12 o   31.955   4.6901   12.215   2.9717   7.9913   3.9643   17.633   4.4900   24.771   7.4223   39.140   5.7358 -14.36909 9.380272 
1 1 1    9   44   13 o   15.801   4.9244   0.1665   3.0239   2.8496   4.7357  -1.6805   3.9291   18.225   7.6591   13.376   6.1919 4.849494 9.848898 
1 1 1    9   44   14 o   29.084   5.2663   11.023   3.1890   7.7078   4.5286   14.283   4.4914   24.054   8.0228   34.113   6.8241 -10.05899 10.53250 
1 1 1    9   44   15 o   23.635   4.8454   6.4092   3.0089   0.2867   4.1850   12.961   4.3291   15.166   6.7647   32.104   6.9392 -16.93731 9.690863 
1 1 1    9   44   16 o   19.531   5.2756   4.7492   2.8740   4.5652   4.0880   4.9290   4.0414   19.294   7.4515   19.767   7.4701 -0.4725094 10.55113 
1 1 1    9   44   17 o   46.571   3.7129   25.034   3.4298   27.590   4.7794   22.319   4.9248   49.503   4.8274   43.639   5.6426 5.863743 7.425812 
1 1 1    9   44   18 o   18.277   5.2695   3.6105   2.9917   3.4144   3.8609   3.9051   4.7327   17.760   7.1290   18.794   7.7621 -1.033640 10.53909 
1 1 1    9   44   19 o   42.153   4.3190   20.631   3.5657   17.895   4.5171   25.153   5.8081   38.914   5.8039   45.391   6.3978 -6.477234 8.638087 
1 1 1    9   44   20 o   20.541   5.5599   5.7630   3.1890   5.5691   4.3232   5.9943   4.7231   20.304   7.7105   20.777   8.0124 -0.4731102 11.11987 
1 1 1    9   45    0 o   24.524   6.7573   9.3470   4.4518   9.3470   4.4518   9.3470   4.4518   24.524   9.5563   24.524   9.5563 -0.000000 0.000000 
1 1 1    9   45    1 o   45.863   5.0527   24.415   4.4840   20.367   5.5476   32.042   7.6155   41.154   6.7401   50.573   7.5292 -9.419640 10.10533 
1 1 1    9   45    2 o   30.609   5.7045   12.821   3.6177   10.205   5.4264   14.914   4.8537   26.846   8.7821   34.372   7.2829 -7.526133 11.40897 
1 1 1    9   45    3 o   19.055   5.5175   3.6506   3.3375   4.4550   4.9822   2.9958   4.4953   19.964   8.0631   18.145   7.5337 1.819386 11.03496 
1 1 1    9   45    4 o   34.318   5.5612   15.190   3.7369   18.781   5.6570   12.411   4.9775   38.218   7.6712   30.418   8.0536 7.800083 11.12245 
1 1 1    9   45    5 o   28.890   6.3566   12.737   4.2268   9.4783   7.6166   14.187   5.0810   24.942   10.012   32.839   7.8346 -7.897398 12.71329 
1 1 1    9   45    6 o   25.991   6.2867   8.2483   3.9201   15.524   6.7623   4.5659   4.8109   32.010   9.7147   19.971   7.9821 12.03883 12.57339 
1 1 1    9   45    7 o   34.588   6.0885   16.813   4.2350   14.198   6.4904   18.751   5.5886   30.817   9.5510   38.359   7.5538 -7.542080 12.17706 
1 1 1    9   45    8 o   23.735   5.7868   7.3783   3.4910   10.227   4.9420   4.5408   4.9321   27.374   8.3043   20.097   8.0613 7.277342 11.57355 
1 1 1    9   45    9 o   32.263   6.2307   14.716   4.0069   14.042   7.3421   15.002   4.7817   29.836   10.215   34.690   7.1367 -4.853271 12.46131 
1 1 1    9   45   10 o   20.443   5.6619   3.8149   4.1154  -5.4875   6.8241   9.1316   5.1591   15.354   7.4095   25.533   8.5630 -10.17880 11.32372 
1 1 1    9   45   11 o   31.408   5.6566   15.420   3.9319   7.8507   7.4990   18.290   4.6175   23.234   9.6938   39.583   5.8326 -16.34899 11.31320 
1 1 1    9   45   12 o   29.223   4.9809   12.267   3.4133   4.3484   5.3410   17.733   4.4377   19.537   8.1679   38.909   5.7027 -19.37257 9.961705 
1 1 1    9   45   13 o   46.759   5.5073   30.003   4.4411   24.986   7.7946   32.415   5.4041   40.160   9.7815   53.358   5.0640 -13.19861 11.01466 
1 1 1    9   45   14 o   54.929   3.8752   35.117   4.2185   34.102   6.3131   35.935   5.6702   53.625   5.8864   56.234   5.0417 -2.608849 7.750365 
1 1 1    9   45   15 o   45.006   4.2888   23.973   3.8409   27.205   5.7670   21.396   5.1491   47.735   6.0407   42.276   6.0898 5.458382 8.577637 
1 1 1    9   45   16 o   57.078   3.8391   38.719   4.2091   30.701   6.3132   45.135   5.6474   50.282   6.2778   63.874   4.4207 -13.59223 7.678121 
1 1 1    9   45   17 o   15.478   4.8092   1.1347   2.9296  -0.6913   4.5768   2.4022   3.8132   14.589   6.7264   16.367   6.8752 -1.778304 9.618384 
1 1 1    9   46    0 o   30.972   8.3581   15.848   6.8661   15.848   6.8661   15.848   6.8661   30.972   11.820   30.972   11.820 -0.000000 0.000000 
1 1 1    9   46    1 o   29.923   5.7191   11.958   3.5842   16.188   5.4079   8.6444   4.7864   34.910   7.9248   24.936   8.2480 9.973959 11.43815 
1 1 1    9   46    2 o   17.843   5.2066   1.7295   3.1515   6.5242   4.9499  -1.5392   4.0869   22.064   8.2841   13.623   6.3094 8.441172 10.41324 
1 1 1    9   46    3 o   31.143   5.4808   12.923   3.4921   9.2567   4.7902   17.083   5.1018   25.684   8.2424   36.603   7.2263 -10.91854 10.96161 
1 1 1    9   46    4 o   23.124   6.1192   7.6541   3.9206   5.5925   5.8927   9.2916   5.2517   21.012   8.6680   25.236   8.6395 -4.224049 12.23832 
1 1 1    9   46    5 o   49.345   4.3086   28.433   4.2055   24.663   5.4828   33.821   6.5547   45.555   6.0178   53.135   6.1680 -7.579586 8.617292 
1 1 1    9   46    6 o   15.377   4.8919   0.2715   3.1825  -0.5353   4.5777   1.0262   4.4276   14.873   6.8033   15.881   7.0312 -1.008110 9.783784 
1 1 1    9   46    7 o   32.874   5.7715   15.045   3.7798   13.916   5.2002   16.310   5.5034   31.467   8.1863   34.281   8.1379 -2.814404 11.54301 
1 1 1    9   46    8 f   14.081   4.5641  -0.7506   2.9129  -0.2299   4.1513  -1.2557   4.0884   14.499   6.5851   13.663   6.3213 0.8360586 9.128112 
1 1 1    9   46    9 o   53.675   4.0490   33.295   4.2978   27.502   5.7149   40.836   6.5203   48.080   5.9431   59.269   5.5006 -11.18877 8.097968 
1 1 1    9   46   10 o   26.244   5.5680   11.320   4.0984  -1.0925   8.4206   15.173   4.6916   18.134   8.6032   34.353   7.0706 -16.21971 11.13595 
1 1 1    9   46   11 o   22.729   5.2299   6.5997   2.7774   4.4575   3.6467   9.5592   4.2861   19.038   7.1179   26.419   7.6645 -7.380838 10.45986 
1 1 1    9   46   12 o   20.914   5.5964   5.7422   3.1577   6.9839   5.0057   4.9215   4.0695   22.163   8.3289   19.666   7.4771 2.497150 11.19272 
1 1 1    9   46   13 o   48.781   4.4387   28.709   4.2190   31.243   6.8415   27.153   5.3595   49.553   6.9032   48.010   5.5817 1.543652 8.877433 
1 1 1    9   46   14 o   18.786   5.5770   4.2165   3.6496  -0.0000   7.2106   5.6688   4.2317   17.285   8.1166   20.288   7.6507 -3.003202 11.15409 
1 1 1    9   47    0 o   13.584   6.0404   2.5710   4.7466   2.5710   4.7466   2.5710   4.7466   13.584   8.5425   13.584   8.5425 -0.000000 0.000000 
1 1 1    9   47    1 o   23.859   6.2015   7.6259   3.7080   12.070   6.5327   5.5137   4.5038   27.198   9.6049   20.519   7.8472 6.679298 12.40293 
1 1 1    9   47    2 o   44.819   4.8718   25.111   4.3594   23.300   6.0416   27.077   6.2964   42.946   7.0341   46.692   6.7425 -3.746731 9.743675 
1 1 1    9   47    3 o   13.953   4.6091  -1.9475   3.2295  -0.4268   4.3265  -3.8609   4.8530   14.615   6.6605   13.290   6.3728 1.324981 9.218187 
1 1 1    9   47    4 o   34.078   5.3754   15.593   3.5883   13.134   5.0832   18.036   5.0661   30.563   8.1600   37.592   6.9994 -7.028589 10.75073 
1 1 1    9   47    5 o   17.552   5.0688   2.3963   3.0973  -1.5281   4.4881   5.9649   4.2798   14.048   6.5470   21.055   7.7400 -7.006254 10.13755 
1 1 1    9   47    6 o   12.648   4.2694  -3.4506   3.0587  -4.8905   4.6483  -2.3510   4.0622   12.432   6.0206   12.864   6.0549 -0.4320736 8.538732 
1 1 1    9   47    7 o   31.493   5.2818   13.368   3.2806   13.052   4.6240   13.688   4.6552   31.038   7.5178   31.948   7.4210 -0.9108334 10.56355 
1 1 1    9   47    8 o   15.959   4.8978   1.4555   2.8821   3.3995   4.4592   0.0608   3.7770   17.845   7.4622   14.072   6.3458 3.772917 9.795589 
1 1 1    9   47    9 o   15.789   4.7787   1.4092   2.9244  -2.6765   4.6606   4.0626   3.7558   13.407   6.3795   18.171   7.1165 -4.763786 9.557306 
1 1 1   10    0    0 o  508.483   6.4058  2589.65   92.063  2589.65   92.063  2589.65   92.063  508.483   9.0591  508.483   9.0591 -0.000000 0.000000 
1 1 1   10    0    1 o  315.880   3.0787  998.665   27.495  998.665   27.495  998.665   27.495  315.880   4.3540  315.880   4.3540 -0.000000 0.000000 
1 1 1   10    0    2 o   35.402   2.1014   12.798   2.0756   12.798   2.0756   12.798   2.0756   35.402   2.9719   35.402   2.9719 -0.000000 0.000000 
1 1 1   10    0    3 o  145.590   2.3508  212.334   9.6691  212.334   9.6691  212.334   9.6691  145.590   3.3245  145.590   3.3245 -0.000000 0.000000 
1 1 1   10    0    4 o  131.811   2.2875  174.084   8.5167  174.084   8.5167  174.084   8.5167  131.811   3.2350  131.811   3.2350 -0.000000 0.000000 
1 1 1   10    0    5 o   31.240   2.6239   10.169   2.2635   10.169   2.2635   10.169   2.2635   31.240   3.7107   31.240   3.7107 -0.000000 0.000000 
1 1 1   10    0    6 o  393.013   5.1815  1547.57   57.553  1547.57   57.553  1547.57   57.553  393.013   7.3277  393.013   7.3277 -0.000000 0.000000 
1 1 1   10    0    7 o  677.454   6.8047  4599.57  130.327  4599.57  130.327  4599.57  130.327  677.454   9.6232  677.454   9.6232 -0.000000 0.000000 
1 1 1   10    0    8 o  321.981   3.6349  1038.04   33.084  1038.04   33.084  1038.04   33.084  321.981   5.1406  321.981   5.1406 -0.000000 0.000000 
1 1 1   10    0    9 f  159.378   2.4394  254.439   10.985  254.439   10.985  254.439   10.985  159.378   3.4498  159.378   3.4498 -0.000000 0.000000 
1 1 1   10    0   10 o  436.248   4.5955  1906.60   56.676  1906.60   56.676  1906.60   56.676  436.248   6.4990  436.248   6.4990 -0.000000 0.000000 
1 1 1   10    0   11 o   81.337   2.1551   66.454   4.9427   66.454   4.9427   66.454   4.9427   81.337   3.0477   81.337   3.0477 -0.000000 0.000000 
1 1 1   10    0   12 o  199.910   2.3045  400.089   13.023  400.089   13.023  400.089   13.023  199.910   3.2591  199.910   3.2591 -0.000000 0.000000 
1 1 1   10    0   13 o  144.304   2.0540  208.549   8.3761  208.549   8.3761  208.549   8.3761  144.304   2.9048  144.304   2.9048 -0.000000 0.000000 
1 1 1   10    0   14 o  175.937   2.5251  310.082   12.554  310.082   12.554  310.082   12.554  175.937   3.5710  175.937   3.5710 -0.000000 0.000000 
1 1 1   10    0   15 o   7.1325   3.0748   0.4814   1.1440   0.4814   1.1440   0.4814   1.1440   7.1325   4.3484   7.1325   4.3484 -0.000000 0.000000 
1 1 1   10    0   16 o  133.415   2.2704  178.400   8.5566  178.400   8.5566  178.400   8.5566  133.415   3.2109  133.415   3.2109 -0.000000 0.000000 
1 1 1   10    0   17 o  201.008   2.6711  404.773   15.174  404.773   15.174  404.773   15.174  201.008   3.7775  201.008   3.7775 -0.000000 0.000000 
1 1 1   10    0   18 o  212.712   3.4371  453.759   20.655  453.759   20.655  453.759   20.655  212.712   4.8608  212.712   4.8608 -0.000000 0.000000 
1 1 1   10    0   19 o  274.284   3.9035  754.625   30.256  754.625   30.256  754.625   30.256  274.284   5.5204  274.284   5.5204 -0.000000 0.000000 
1 1 1   10    0   20 o  263.542   3.1405  696.052   23.395  696.052   23.395  696.052   23.395  263.542   4.4414  263.542   4.4414 -0.000000 0.000000 
1 1 1   10    0   21 o  158.264   2.4225  251.026   10.833  251.026   10.833  251.026   10.833  158.264   3.4260  158.264   3.4260 -0.000000 0.000000 
1 1 1   10    0   22 o  102.375   2.6743  105.336   7.7206  105.336   7.7206  105.336   7.7206  102.375   3.7820  102.375   3.7820 -0.000000 0.000000 
1 1 1   10    0   23 o  109.316   2.6446  120.036   8.1559  120.036   8.1559  120.036   8.1559  109.316   3.7400  109.316   3.7400 -0.000000 0.000000 
1 1 1   10    0   24 o  155.610   2.9888  243.014   13.133  243.014   13.133  243.014   13.133  155.610   4.2268  155.610   4.2268 -0.000000 0.000000 
1 1 1   10    0   25 o  129.205   2.8452  167.647   10.375  167.647   10.375  167.647   10.375  129.205   4.0237  129.205   4.0237 -0.000000 0.000000 
1 1 1   10    0   26 o  120.603   2.7978  146.121   9.5211  146.121   9.5211  146.121   9.5211  120.603   3.9566  120.603   3.9566 -0.000000 0.000000 
1 1 1   10    0   27 o  160.803   3.0483  259.593   13.842  259.593   13.842  259.593   13.842  160.803   4.3110  160.803   4.3110 -0.000000 0.000000 
1 1 1   10    0   28 o   11.625   4.7044   1.7809   2.4052   1.7809   2.4052   1.7809   2.4052   11.625   6.6530   11.625   6.6530 -0.000000 0.000000 
1 1 1   10    0   29 o   14.934   5.2097   3.3199   2.6120   3.3199   2.6120   3.3199   2.6120   14.934   7.3676   14.934   7.3676 -0.000000 0.000000 
1 1 1   10    0   30 o   92.257   2.7260   85.759   7.0865   85.759   7.0865   85.759   7.0865   92.257   3.8552   92.257   3.8552 -0.000000 0.000000 
1 1 1   10    0   31 o   90.758   3.7509   83.659   9.5601   83.659   9.5601   83.659   9.5601   90.758   5.3046   90.758   5.3046 -0.000000 0.000000 
1 1 1   10    0   32 o   49.512   4.6112   25.223   6.4264   25.223   6.4264   25.223   6.4264   49.512   6.5212   49.512   6.5212 -0.000000 0.000000 
1 1 1   10    0   33 o   29.331   6.4309   10.902   4.6594   10.902   4.6594   10.902   4.6594   29.331   9.0946   29.331   9.0946 -0.000000 0.000000 
1 1 1   10    0   36 f  108.290   4.0660  119.838   12.380  119.838   12.380  119.838   12.380  108.290   5.7501  108.290   5.7501 -0.000000 0.000000 
1 1 1   10    0   37 o   24.012   6.6053   8.0987   4.2565   8.0987   4.2565   8.0987   4.2565   24.012   9.3414   24.012   9.3414 -0.000000 0.000000 
1 1 1   10    0   38 o   34.792   3.3202   12.520   3.2256   12.520   3.2256   12.520   3.2256   34.792   4.6955   34.792   4.6955 -0.000000 0.000000 
1 1 1   10    0   39 o  107.933   2.7949  118.066   8.5073  118.066   8.5073  118.066   8.5073  107.933   3.9526  107.933   3.9526 -0.000000 0.000000 
1 1 1   10    0   40 o   56.176   2.7976   32.361   4.4007   32.361   4.4007   32.361   4.4007   56.176   3.9564   56.176   3.9564 -0.000000 0.000000 
1 1 1   10    0   41 o   49.134   3.0198   25.010   4.1362   25.010   4.1362   25.010   4.1362   49.134   4.2707   49.134   4.2707 -0.000000 0.000000 
1 1 1   10    0   42 o   13.591   4.9710   2.8395   2.4343   2.8395   2.4343   2.8395   2.4343   13.591   7.0301   13.591   7.0301 -0.000000 0.000000 
1 1 1   10    0   43 o   84.274   2.8294   72.672   6.7117   72.672   6.7117   72.672   6.7117   84.274   4.0013   84.274   4.0013 -0.000000 0.000000 
1 1 1   10    0   44 o   11.805   5.0443   1.6778   3.0191   1.6778   3.0191   1.6778   3.0191   11.805   7.1338   11.805   7.1338 -0.000000 0.000000 
1 1 1   10    0   45 o   34.669   3.9494   13.172   3.6227   13.172   3.6227   13.172   3.6227   34.669   5.5853   34.669   5.5853 -0.000000 0.000000 
1 1 1   10    0   46 f   52.215   2.3875   28.030   3.4959   28.030   3.4959   28.030   3.4959   52.215   3.3765   52.215   3.3765 -0.000000 0.000000 
1 1 1   10    0   47 o   9.9641   4.3451   1.0495   2.3386   1.0495   2.3386   1.0495   2.3386   9.9641   6.1449   9.9641   6.1449 -0.000000 0.000000 
1 1 1   10    0   48 o   11.425   4.3189   2.0423   1.8832   2.0423   1.8832   2.0423   1.8832   11.425   6.1079   11.425   6.1079 -0.000000 0.000000 
1 1 1   10    0   49 o   40.089   2.9325   17.104   3.2613   17.104   3.2613   17.104   3.2613   40.089   4.1471   40.089   4.1471 -0.000000 0.000000 
1 1 1   10    0   50 o   7.6371   3.7779  -2.0426   2.8683  -2.0426   2.8683  -2.0426   2.8683   7.6371   5.3428   7.6371   5.3428 -0.000000 0.000000 
1 1 1   10    0   51 o   24.327   3.9841   7.1598   2.3820   7.1598   2.3820   7.1598   2.3820   24.327   5.6344   24.327   5.6344 -0.000000 0.000000 
1 1 1   10    0   52 o   45.398   2.6047   21.746   3.3017   21.746   3.3017   21.746   3.3017   45.398   3.6836   45.398   3.6836 -0.000000 0.000000 
1 1 1   10    1    0 o  224.459   2.4455  504.271   15.518  504.271   15.518  504.271   15.518  224.459   3.4585  224.459   3.4585 -0.000000 0.000000 
1 1 1   10    1    1 o  333.438   3.2057  1112.54   21.378  1121.51   30.235  1103.56   30.231  334.783   4.5156  332.092   4.5515 2.691315 6.411477 
1 1 1   10    1    2 o  600.473   5.6394  3597.66   67.154  3726.21  102.593  3501.29   88.829  609.751   8.4127  591.195   7.5126 18.55634 11.27887 
1 1 1   10    1    3 o  191.398   2.4559  367.420   9.2924  360.044   14.190  372.957   12.295  189.706   3.7401  193.090   3.1838 -3.383804 4.911719 
1 1 1   10    1    4 o  528.062   5.3807  2793.69   56.825  2815.40   80.368  2771.98   80.358  530.117   7.5803  526.006   7.6385 4.111633 10.76136 
1 1 1   10    1    5 o  347.912   3.8102  1211.63   26.510  1229.15   37.494  1194.11   37.487  350.430   5.3498  345.395   5.4267 5.034515 7.620349 
1 1 1   10    1    6 o  317.602   4.0411  1015.31   25.075  1036.59   32.366  983.354   39.658  321.827   5.0284  313.377   6.3275 8.449799 8.082201 
1 1 1   10    1    7 o  225.125   3.1764  504.564   14.040  493.935   18.109  520.579   22.229  222.182   4.0753  228.068   4.8734 -5.885544 6.352812 
1 1 1   10    1    8 o   87.124   2.0062   75.859   3.4543   75.473   4.5429   76.387   5.3186   86.864   2.6149   87.384   3.0432 -0.5205688 4.012361 
1 1 1   10    1    9 o  396.157   4.2004  1572.16   33.273  1533.20   47.037  1611.19   47.072  391.236   6.0114  401.078   5.8682 -9.842499 8.400774 
1 1 1   10    1   10 o  223.888   2.6329  501.268   11.669  504.251   17.848  499.041   15.421  224.457   3.9758  223.319   3.4528 1.138412 5.265833 
1 1 1   10    1   11 o   85.726   2.2667   74.249   3.6544   71.414   6.2984   75.688   4.4868   84.471   3.7282   86.981   2.5792 -2.510567 4.533367 
1 1 1   10    1   12 o  106.668   2.2495  112.340   4.5614  118.663   7.8711  109.142   5.5970  108.889   3.6143  104.448   2.6793 4.440697 4.499082 
1 1 1   10    1   13 o  139.764   2.4904  198.260   6.5228  187.485   11.268  203.690   7.9993  136.847   4.1171  142.682   2.8032 -5.835220 4.980840 
1 1 1   10    1   14 o   90.831   2.9620   81.630   4.6651   84.617   9.3947   80.652   5.3746   91.888   5.1120   89.773   2.9934 2.114891 5.923943 
1 1 1   10    1   15 o  142.343   2.5849  201.847   7.2169  208.076   11.459  197.752   9.2910  144.137   3.9751  140.549   3.3053 3.587677 5.169771 
1 1 1   10    1   16 o  282.562   3.7328  800.411   20.665  802.379   32.705  799.102   26.662  282.769   5.7830  282.355   4.7214 0.4139709 7.465595 
1 1 1   10    1   17 o  156.744   2.7218  246.948   8.3516  250.465   10.801  241.718   13.170  158.163   3.4145  155.325   4.2395 2.838257 5.443539 
1 1 1   10    1   18 o   88.462   2.5448   78.372   4.5021   78.962   6.3465   77.774   6.3874   88.798   3.5736   88.126   3.6241 0.6722565 5.089602 
1 1 1   10    1   19 o  323.893   4.3309  1054.05   28.048  1080.97   39.667  1027.13   39.664  328.049   6.0459  319.737   6.2027 8.311920 8.661742 
1 1 1   10    1   20 o  392.759   4.1127  1549.69   32.304  1570.88   45.682  1528.48   45.688  395.458   5.7758  390.060   5.8565 5.398285 8.225494 
1 1 1   10    1   21 o   65.070   2.1652   42.394   2.8176   41.644   3.9728   43.153   3.9967   64.490   3.0802   65.650   3.0439 -1.159348 4.330484 
1 1 1   10    1   22 o  115.299   2.5055  133.424   5.6673  131.808   8.9011  134.527   7.3496  114.691   3.8805  115.907   3.1705 -1.215988 5.010987 
1 1 1   10    1   23 o   32.373   4.5260   11.741   2.5074   8.6956   4.8487   12.853   2.9296   28.937   8.0749   35.808   4.0906 -6.870634 9.051931 
1 1 1   10    1   24 o  171.450   3.7030  292.445   11.968  303.439   20.917  287.094   14.593  173.706   6.0209  169.194   4.3126 4.511810 7.405996 
1 1 1   10    1   25 o  189.533   3.9647  360.223   14.123  363.654   24.664  358.549   17.227  190.036   6.4894  189.029   4.5566 1.006683 7.929322 
1 1 1   10    1   26 o  299.119   6.0453  906.408   36.161  890.180   51.106  922.680   51.174  296.405   8.6209  301.833   8.4772 -5.427490 12.09061 
1 1 1   10    1   27 o   19.462   4.7860   3.0898   1.9467   4.1495   4.2985   2.8163   2.1834   21.862   7.7840   17.061   5.5707 4.801668 9.572015 
1 1 1   10    1   28 o   61.796   3.4927   38.310   4.0244   38.714   7.1375   38.121   4.8728   61.969   5.7590   61.624   3.9537 0.3445587 6.985501 
1 1 1   10    1   29 o   70.405   3.5639   52.058   4.5427   44.642   8.1092   55.450   5.4839   66.481   6.0989   74.328   3.6890 -7.847466 7.127744 
1 1 1   10    1   30 o  160.815   4.3479   0.0000   0.0000  ?   ?   260.183   13.984  ?   ?   160.815   4.3479      ?      ? 
1 1 1   10    1   31 o   58.791   3.9470   35.544   4.5622   30.783   6.7967   39.447   6.1547   55.072   6.1708   62.510   4.9230 -7.437927 7.893915 
1 1 1   10    1   32 o   43.912   3.0440   19.498   2.6665   18.543   3.8472   20.382   3.6991   42.857   4.4884   44.966   4.1132 -2.108837 6.088018 
1 1 1   10    1   33 f   39.061   3.1031   15.419   2.4237   15.848   3.4604   15.007   3.3958   39.595   4.3697   38.527   4.4070 1.068298 6.206108 
1 1 1   10    1   34 o   65.907   3.7903   44.569   4.9570   39.439   7.1497   49.318   6.8788   62.137   5.7532   69.678   4.9361 -7.541210 7.580541 
1 1 1   10    1   35 o  111.396   3.8638  126.725   8.6063  130.506   12.302  123.100   12.044  113.032   5.4419  109.759   5.4866 3.273125 7.727688 
1 1 1   10    1   36 o   77.772   2.6783   61.291   4.1595   57.988   5.9241   64.503   5.8416   75.672   3.9143   79.873   3.6568 -4.201683 5.356680 
1 1 1   10    1   37 o   31.046   5.3967   10.652   3.3325   11.835   4.4566   9.1508   5.0193   33.127   6.9487   28.966   8.2591 4.160524 10.79335 
1 1 1   10    1   38 f  119.980   2.8383  146.429   6.8013  138.586   9.6627  154.130   9.5748  116.732   4.1388  123.228   3.8850 -6.495239 5.676532 
1 1 1   10    1   39 o   50.725   2.7966   26.118   2.8311   28.471   4.1467   24.063   3.8748   52.864   3.9220   48.585   3.9876 4.279755 5.593157 
1 1 1   10    1   40 o   22.145   3.9132   5.4646   1.7610   3.8097   2.6803   6.7216   2.3360   19.150   6.1676   25.139   4.8180 -5.988815 7.826352 
1 1 1   10    1   41 o   37.347   3.2220   14.515   2.3782   13.369   3.5555   15.443   3.1992   35.897   4.9523   38.797   4.1231 -2.899513 6.444022 
1 1 1   10    1   42 o   76.307   2.7122   59.719   4.1372   58.141   5.8845   61.262   5.8179   75.274   3.9087   77.340   3.7612 -2.066345 5.424479 
1 1 1   10    1   43 o   61.767   2.8599   39.844   3.4943   34.837   5.0853   44.322   4.8095   57.870   4.3937   65.664   3.6622 -7.793472 5.719833 
1 1 1   10    1   44 o   28.395   3.2012   8.3999   1.8136   7.7702   2.4693   9.1375   2.6724   27.243   4.5319   29.546   4.5224 -2.302763 6.402360 
1 1 1   10    1   45 o   19.817   3.7886   4.3724   1.5362   4.4266   2.1174   4.3121   2.2320   19.960   5.2382   19.673   5.4751 0.2863541 7.577274 
1 1 1   10    1   46 o   10.540   3.1994  -0.0217   1.2295  -0.6255   1.7601   0.5538   1.7182   9.7345   4.3632   11.346   4.6806 -1.611423 6.398892 
1 1 1   10    1   47 o   13.782   3.7333   0.9053   1.6230   3.1832   2.3144  -1.2987   2.2766   17.140   5.7354   10.424   4.7806 6.715247 7.466512 
1 1 1   10    1   48 o   33.795   3.1159   11.956   2.0847   14.383   3.2154   10.196   2.7382   36.708   4.3797   30.882   4.4333 5.826033 6.231881 
1 1 1   10    1   49 o   20.165   3.9744   4.7260   1.6569   4.7647   2.2193   4.6772   2.4906   20.326   5.3759   20.003   5.8553 0.3228703 7.948845 
1 1 1   10    1   50 o   18.042   3.8906   3.5914   1.5985   2.1099   2.1458   5.4381   2.3959   14.613   5.4608   21.470   5.5431 -6.857056 7.781135 
1 1 1   10    1   51 o   45.303   2.8285   22.138   2.5468   21.245   3.3918   23.291   3.8561   44.418   3.8180   46.188   4.1743 -1.769535 5.657022 
1 1 1   10    1   52 o   13.289   3.6964   1.3228   1.4737   2.5080   2.2115   0.3762   1.9764   15.233   5.5673   11.344   4.8640 3.888595 7.392837 
1 1 1   10    2    0 o  357.760   3.3919  1281.07   34.308  1281.07   34.308  1281.07   34.308  357.760   4.7968  357.760   4.7968 -0.000000 0.000000 
1 1 1   10    2    1 f  256.678   2.6719  659.212   13.714  674.644   19.399  643.796   19.389  259.682   3.7351  253.673   3.8217 6.009048 5.343812 
1 1 1   10    2    2 o  473.110   4.5560  2235.53   42.717  2282.90   65.258  2200.02   56.505  477.445   6.8341  468.775   6.0269 8.670105 9.112006 
1 1 1   10    2    3 o  262.691   2.9125  689.149   15.157  699.685   23.158  681.252   20.048  264.435   4.3787  260.947   3.8415 3.488220 5.824971 
1 1 1   10    2    4 o   53.692   2.0503   28.881   2.1735   28.551   3.3428   29.123   2.8608   53.425   3.1285   53.960   2.6509 -0.5349388 4.100539 
1 1 1   10    2    5 o  149.638   2.6783  225.567   7.8236  231.491   10.098  216.672   12.374  152.121   3.3191  147.156   4.2045 4.965469 5.356648 
1 1 1   10    2    6 o  544.180   5.8754  2958.36   60.366  2938.63   73.917  2997.88  104.604  541.669   6.8231  546.691   9.5670 -5.021362 11.75086 
1 1 1   10    2    7 o  362.346   4.3913  1317.60   31.141  1328.82   40.195  1300.76   49.254  364.333   5.5163  360.360   6.8340 3.972717 8.782552 
1 1 1   10    2    8 o  194.432   3.1760  378.567   12.331  352.032   17.357  405.604   17.520  187.544   4.6275  201.320   4.3514 -13.77518 6.352050 
1 1 1   10    2    9 o  319.248   3.5964  1020.66   22.957  1047.40   32.446  993.852   32.486  323.442   5.0157  315.054   5.1556 8.387726 7.192869 
1 1 1   10    2   10 o  284.055   3.6960  807.046   20.591  813.619   32.533  802.653   26.597  284.976   5.7081  283.134   4.6968 1.842316 7.392027 
1 1 1   10    2   11 o  310.420   3.2708  963.919   20.113  971.711   30.689  958.052   26.630  311.491   4.9261  309.349   4.3042 2.142792 6.541598 
1 1 1   10    2   12 o  169.923   2.6617  288.603   8.5405  290.172   14.769  287.815   10.468  170.245   4.3375  169.601   3.0862 0.6439819 5.323396 
1 1 1   10    2   13 o  304.900   3.6772  935.057   21.107  920.408   36.520  942.405   25.865  303.002   6.0264  306.797   4.2153 -3.795715 7.354311 
1 1 1   10    2   14 o  182.774   2.8471  333.698   10.209  338.728   16.145  330.348   13.177  183.895   4.3897  181.653   3.6270 2.242096 5.694261 
1 1 1   10    2   15 o  142.851   2.5987  204.673   7.2631  202.704   11.508  205.977   9.3635  142.258   4.0448  143.443   3.2638 -1.184418 5.197418 
1 1 1   10    2   16 o   29.000   3.4336   9.3311   1.7824   6.4340   2.9365   11.021   2.2428   24.822   5.9777   33.178   3.3800 -8.356091 6.867131 
1 1 1   10    2   17 o  443.241   5.2310  1971.76   45.479  1997.88   71.907  1954.35   58.713  445.438   8.0715  441.043   6.6562 4.395142 10.46201 
1 1 1   10    2   18 o  285.525   4.8768  811.893   26.360  843.300   45.686  796.219   32.274  289.392   7.8935  281.658   5.7293 7.733551 9.753524 
1 1 1   10    2   19 o  111.076   3.4113  125.471   7.0833  118.757   12.294  128.807   8.6663  108.761   5.6520  113.391   3.8214 -4.629509 6.822600 
1 1 1   10    2   20 o  229.782   3.2483  531.240   14.603  520.987   23.079  538.085   18.857  227.857   5.0644  231.708   4.0692 -3.850861 6.496673 
1 1 1   10    2   21 o  271.636   4.6498  747.354   21.770  732.043   43.580  752.445   25.130  269.359   8.0896  273.913   4.5872 -4.553680 9.299689 
1 1 1   10    2   22 o  210.577   3.9954  456.802   14.375  423.169   28.734  468.028   16.601  205.030   7.0073  216.124   3.8407 -11.09349 7.990852 
1 1 1   10    2   23 o   33.465   4.8637   13.170   2.6973   8.3285   5.5865   14.641   3.0801   28.710   8.8536   38.220   4.0295 -9.509556 9.727432 
1 1 1   10    2   24 o  166.936   3.6909  279.472   11.569  281.007   20.224  278.725   14.105  167.154   6.0495  166.717   4.2303 0.4373169 7.381834 
1 1 1   10    2   25 o  158.489   3.5824  250.033   10.704  258.909   18.696  245.705   13.055  160.454   5.8260  156.523   4.1704 3.930481 7.164800 
1 1 1   10    2   26 o   86.522   2.6485   74.964   4.5798   78.936   6.5921   71.258   6.3675   88.737   3.7144   84.307   3.7763 4.429695 5.296966 
1 1 1   10    2   27 o   97.809   3.2818   94.341   6.0215  101.024   10.703   91.246   7.2835  100.231   5.3391   95.387   3.8179 4.844704 6.563678 
1 1 1   10    2   28 o  128.016   2.8196  164.574   7.2168  162.231   10.288  166.843   10.126  127.111   4.0468  128.921   3.9273 -1.809608 5.639189 
1 1 1   10    2   29 o  233.239   4.4448  546.882   19.556  540.966   23.912  558.831   33.986  231.750   5.1590  234.729   7.2394 -2.979752 8.889503 
1 1 1   10    2   30 o  117.384   3.4042  138.738   7.5189  139.098   13.075  138.561   9.1904  117.348   5.5712  117.419   3.9135 -0.7138062E-01 6.808393 
1 1 1   10    2   31 o  103.236   2.6595  107.066   5.4864  113.525   7.8852  101.006   7.6384  106.259   3.7104  100.214   3.8111 6.045059 5.318955 
1 1 1   10    2   32 o  139.936   3.5052  197.674   9.3575  196.607   11.597  199.665   15.841  139.639   4.1525  140.232   5.6483 -0.5924988 7.010459 
1 1 1   10    2   33 o   45.873   2.9678   21.354   2.6974   20.449   4.0528   22.075   3.6142   44.961   4.5070   46.785   3.8625 -1.824314 5.935673 
1 1 1   10    2   34 f   87.723   3.1994   77.967   5.3937   77.910   6.7534   78.067   8.9629   87.841   3.8441   87.606   5.1155 0.2354507 6.398887 
1 1 1   10    2   35 o   55.225   5.5700   31.184   6.1521   31.184   6.1521  ?   ?    55.225   5.5700  ?   ?       ?      ? 
1 1 1   10    2   36 f   46.519   4.2968   22.304   3.9975   22.476   5.6805   22.135   5.6265   46.695   6.0825   46.342   6.0706 0.3532219 8.593560 
1 1 1   10    2   37 o   61.864   2.4498   38.674   2.9149   38.702   4.8352   38.658   3.6534   61.791   3.9125   61.936   2.9493 -0.1449318 4.899615 
1 1 1   10    2   38 o   13.049   3.7932   0.8995   1.2163   0.0000   3.2898   1.0419   1.3091   14.610   6.2702   11.488   4.2707 3.122048 7.586435 
1 1 1   10    2   39 o   40.566   2.8439   17.133   2.1768   15.652   3.6638   17.941   2.7062   39.040   4.6923   42.092   3.2147 -3.051037 5.687868 
1 1 1   10    2   40 o   37.858   2.8677   14.259   2.0213   15.776   3.6642   13.596   2.4234   39.123   4.6828   36.593   3.3114 2.530464 5.735337 
1 1 1   10    2   41 o   63.263   2.5429   41.499   3.0660   38.445   5.0752   43.254   3.8475   61.196   4.1467   65.331   2.9446 -4.135349 5.085846 
1 1 1   10    2   42 o   68.451   2.5543   48.659   3.3499   45.082   5.4799   50.794   4.2329   66.175   4.1405   70.728   2.9924 -4.552032 5.108614 
1 1 1   10    2   43 o   25.906   3.2942   6.3761   1.5962   10.163   2.8305   4.6104   1.9329   31.213   4.5342   20.600   4.7798 10.61321 6.588319 
1 1 1   10    2   44 o   14.929   3.4040   2.2895   1.3942  -1.7438   2.6934   3.7657   1.6295   11.223   5.1688   18.636   4.4308 -7.413575 6.807936 
1 1 1   10    2   45 o   58.259   2.5623   34.385   2.8924   38.104   4.8135   32.284   3.6186   60.469   3.9801   56.048   3.2281 4.420982 5.124637 
1 1 1   10    2   46 o   38.651   2.7019   15.622   2.0777   16.732   2.8734   14.407   3.0078   40.191   3.5747   37.112   4.0524 3.078808 5.403706 
1 1 1   10    2   47 o   20.482   3.8816   4.4563   1.5773   6.1286   2.6717   3.5616   1.9542   23.105   5.7883   17.859   5.1734 5.245831 7.763245 
1 1 1   10    2   48 o   19.594   3.9191   4.1799   1.5569   5.3343   2.6081   3.5408   1.9406   21.435   5.9004   17.752   5.1596 3.683861 7.838150 
1 1 1   10    2   49 o   22.162   3.0069   5.1851   1.2933   7.1252   2.0036   3.7994   1.6933   25.936   3.8626   18.387   4.6093 7.549219 6.013760 
1 1 1   10    2   50 o   14.726   3.5851   1.8586   1.2731   3.8417   2.2037   0.8652   1.5598   18.141   5.5538   11.312   4.5351 6.828733 7.170175 
1 1 1   10    2   51 o   14.695   3.7101   2.1559   1.3144   3.0590   2.3024   1.7193   1.6009   16.342   5.7089   13.048   4.7399 3.293658 7.420131 
1 1 1   10    2   52 o   28.079   3.4238   9.0169   1.7808   8.7945   2.9785   9.1407   2.2216   27.048   5.6860   29.111   3.8157 -2.063446 6.847653 
1 1 1   10    3    0 o  280.052   2.8380  784.974   22.470  784.974   22.470  784.974   22.470  280.052   4.0135  280.052   4.0135 -0.000000 0.000000 
1 1 1   10    3    1 o  294.118   2.9251  865.566   17.205  851.554   24.322  879.601   24.341  291.734   4.1685  296.501   4.1047 -4.767883 5.850174 
1 1 1   10    3    2 o  303.263   3.2386  920.917   19.435  916.023   29.685  924.588   25.711  302.543   4.9059  303.984   4.2290 -1.441132 6.477111 
1 1 1   10    3    3 f  184.016   2.4197  339.313   8.8069  334.862   13.449  342.655   11.653  182.953   3.6757  185.080   3.1480 -2.127197 4.839438 
1 1 1   10    3    4 o  160.584   2.5821  259.430   7.8178  253.617   13.464  262.386   9.6022  159.208   4.2286  161.960   2.9644 -2.752625 5.164126 
1 1 1   10    3    5 o   84.655   2.3510   71.981   3.9136   70.060   6.0781   73.341   5.1151   83.684   3.6316   85.627   2.9868 -1.943024 4.702078 
1 1 1   10    3    6 o   44.287   2.2131   19.592   1.9575   19.115   2.6870   20.131   2.8577   43.713   3.0734   44.860   3.1851 -1.146942 4.426155 
1 1 1   10    3    7 o  278.016   3.6863  777.163   20.020  790.336   25.809  757.259   31.725  281.019   4.5920  275.013   5.7679 6.005798 7.372545 
1 1 1   10    3    8 o  166.040   2.7527  275.638   8.9714  277.082   14.131  274.664   11.611  166.394   4.2464  165.686   3.5041 0.7072906 5.505484 
1 1 1   10    3    9 o  210.541   2.7282  443.655   11.484  429.209   16.199  458.251   16.283  207.093   3.9112  213.989   3.8047 -6.896225 5.456427 
1 1 1   10    3   10 o  634.954   6.4040  4051.28   81.320  4001.59  114.977  4101.01  115.032  631.041   9.1101  638.868   9.0028 -7.826843 12.80799 
1 1 1   10    3   11 o  401.576   4.2949  1616.48   34.488  1577.05   48.741  1656.02   48.805  396.661   6.1439  406.491   6.0032 -9.830292 8.589892 
1 1 1   10    3   12 o  292.853   3.3546  859.101   19.637  824.383   27.732  894.013   27.810  286.909   4.8329  298.796   4.6536 -11.88705 6.709126 
1 1 1   10    3   13 o  316.672   3.5656  1005.22   22.561  952.920   31.870  1057.76   31.941  308.397   5.1670  324.948   4.9148 -16.55145 7.131155 
1 1 1   10    3   14 f  277.495   3.6326  769.816   19.779  761.549   25.539  782.208   31.266  275.699   4.6316  279.291   5.5974 -3.592163 7.265180 
1 1 1   10    3   15 f   40.605   2.5116   16.841   1.9712   17.985   2.5359   15.095   3.1331   42.390   2.9912   38.820   4.0355 3.570072 5.023144 
1 1 1   10    3   16 o  291.206   3.7510  854.078   21.361  868.082   27.591  833.123   33.751  294.293   4.6877  288.120   5.8571 6.172974 7.501980 
1 1 1   10    3   17 o  208.610   3.4079  436.609   14.199  409.452   20.053  463.910   20.106  202.084   4.9616  215.135   4.6730 -13.05125 6.815734 
1 1 1   10    3   18 o   97.511   3.2607   94.278   5.9677   92.381   7.2419   98.292   10.534   96.038   3.7704   98.984   5.3210 -2.945793 6.521395 
1 1 1   10    3   19 o  155.988   2.6276  239.418   8.0809  268.879   12.790  219.846   10.425  163.818   3.9038  148.157   3.5183 15.66188 5.255280 
1 1 1   10    3   20 o  119.425   2.4855  143.786   5.8115  147.633   7.5440  138.172   9.1142  121.424   3.1064  117.426   3.8808 3.998184 4.971003 
1 1 1   10    3   21 o  107.223   2.6361  115.174   5.6525  116.027   8.0626  114.349   7.9269  107.613   3.7461  106.834   3.7099 0.7788086 5.272257 
1 1 1   10    3   22 o   39.908   2.8575   15.875   2.2602   16.588   3.4670   15.348   2.9807   40.678   4.2615   39.138   3.8080 1.540615 5.714996 
1 1 1   10    3   23 o  131.409   2.8010  173.035   7.3606  175.736   10.512  170.436   10.310  132.415   3.9693  130.404   3.9531 2.011093 5.602011 
1 1 1   10    3   24 o  170.957   3.1106  293.186   10.634  290.739   15.124  295.580   14.956  170.246   4.4417  171.667   4.3560 -1.421707 6.221172 
1 1 1   10    3   25 o   77.679   2.6895   60.652   4.1662   57.536   6.0232   63.510   5.7687   75.752   3.9756   79.606   3.6233 -3.853745 5.379017 
1 1 1   10    3   26 o  137.622   2.8511  189.818   7.8443  197.095   11.253  182.940   10.940  140.188   4.0136  135.057   4.0503 5.131363 5.702114 
1 1 1   10    3   27 o  255.657   3.8110  657.441   19.485  654.929   27.654  659.918   27.460  255.164   5.4188  256.150   5.3601 -0.9861298 7.622005 
1 1 1   10    3   28 o   21.715   4.0365   4.6737   1.7026   5.8520   2.9524   4.0865   2.0841   23.642   6.1765   19.788   5.1985 3.854034 8.073017 
1 1 1   10    3   29 o   18.342   4.5040   2.9248   1.6787   2.8435   4.0269   2.9420   1.8468   19.689   7.4520   16.994   5.0607 2.695478 9.007934 
1 1 1   10    3   30 o   95.720   2.5372   91.862   4.8470  100.566   7.0008   83.849   6.7175  100.078   3.4977   91.363   3.6763 8.715004 5.074327 
1 1 1   10    3   31 o   61.792   2.6802   38.543   3.2972   36.607   4.8236   40.241   4.5174   60.310   3.9990   63.274   3.5697 -2.964027 5.360419 
1 1 1   10    3   32 o   78.287   2.6064   61.629   4.0525   62.270   6.1156   61.128   5.4110   78.620   3.8894   77.954   3.4707 0.6659470 5.212744 
1 1 1   10    3   33 o   65.651   2.5671   43.309   3.3458   44.386   5.0746   42.481   4.4500   66.344   3.8245   64.958   3.4253 1.385468 5.134148 
1 1 1   10    3   34 o   60.704   2.5840   36.793   3.1004   39.629   4.8333   34.811   4.0415   62.640   3.8580   58.768   3.4385 3.871208 5.167979 
1 1 1   10    3   35 o  105.193   3.1553  113.009   5.5918  110.825   11.554  113.677   6.3900  104.115   5.5485  106.271   3.0065 -2.156090 6.310670 
1 1 1   10    3   36 o   31.968   5.3209   11.117   3.3432   10.912   4.8904   11.296   4.5807   31.633   7.7748   32.304   7.2664 -0.6711025 10.64181 
1 1 1   10    3   37 o   64.841   2.3659   41.063   2.9556   47.636   5.0326   37.603   3.6517   68.606   3.6678   61.076   2.9894 7.529243 4.731727 
1 1 1   10    3   38 o   34.254   3.3028   10.851   1.8025   13.989   4.2774   10.173   1.9876   36.771   5.8163   31.737   3.1313 5.034626 6.605625 
1 1 1   10    3   39 o   35.348   3.2506   13.982   1.9739   10.530   3.4681   15.636   2.4007   31.378   5.7399   39.318   3.0529 -7.939543 6.501278 
1 1 1   10    3   40 o   43.557   2.7319   19.640   2.2030   18.631   3.8854   20.119   2.6744   42.542   4.5665   44.572   3.0001 -2.029621 5.463833 
1 1 1   10    3   41 o   48.835   2.5360   23.929   2.3381   25.562   4.0955   23.139   2.8479   49.900   4.1037   47.769   2.9809 2.131184 5.072064 
1 1 1   10    3   42 o   69.180   2.4908   48.373   3.2957   50.673   5.5923   47.149   4.0794   70.224   3.9818   68.137   2.9935 2.087265 4.981528 
1 1 1   10    3   43 o   38.931   2.7856   15.253   2.0379   16.840   3.6248   14.520   2.4643   40.180   4.5107   37.681   3.2699 2.498627 5.571200 
1 1 1   10    3   44 o   22.174   3.8385   5.9384   1.5861   3.6020   3.2873   6.6473   1.8108   18.933   6.8005   25.416   3.5623 -6.483912 7.677047 
1 1 1   10    3   45 o   40.803   2.6151   15.643   2.0123   22.554   3.6764   12.687   2.4045   46.533   3.9503   35.074   3.4278 11.45943 5.230197 
1 1 1   10    3   46 o   17.168   3.9316   2.9112   1.3921   3.9027   2.7605   2.5730   1.6122   18.869   6.2637   15.467   4.7534 3.401283 7.863116 
1 1 1   10    3   47 o   14.029   3.2734   2.1340   1.1911  -0.7006   2.3962   3.0641   1.3726   11.332   5.0848   16.727   4.1238 -5.394672 6.546873 
1 1 1   10    3   48 o   46.715   2.5283   20.455   2.2189   30.444   4.0930   16.297   2.6406   53.825   3.8021   39.604   3.3337 14.22141 5.056632 
1 1 1   10    3   49 o   13.659   3.2561   1.9245   1.0093   1.9714   1.7889   1.9026   1.2225   14.020   5.0186   13.298   4.1499 0.7219687 6.512133 
1 1 1   10    3   50 o   47.993   2.1397   21.669   1.9367   36.007   3.3312   14.347   2.3804   58.958   2.8250   37.028   3.2143 21.93006 4.279319 
1 1 1   10    3   51 o   10.611   3.3644  -0.6984   1.5404   0.5554   2.0664  -2.2665   2.3108   11.794   5.0125   9.4281   4.4890 2.366356 6.728777 
1 1 1   10    3   52 o   15.000   4.2375   1.8003   1.8606   0.9785   2.3087   3.3230   3.1426   12.841   5.3694   17.160   6.5572 -4.319190 8.475076 
1 1 1   10    4    0 o  108.993   2.1714  119.095   6.6822  119.095   6.6822  119.095   6.6822  108.993   3.0708  108.993   3.0708 -0.000000 0.000000 
1 1 1   10    4    1 o  609.545   6.1246  3726.21   74.608  3558.32  105.489  3894.26  105.535  595.767   8.8532  623.323   8.4655 -27.55591 12.24923 
1 1 1   10    4    2 o  111.826   2.3013  125.836   4.8631  122.804   8.3339  127.402   5.9883  110.792   3.7611  112.860   2.6530 -2.068092 4.602608 
1 1 1   10    4    3 o  358.992   4.1076  1278.83   27.926  1325.19   48.354  1255.62   34.208  363.771   6.6462  354.213   4.8288 9.558136 8.215171 
1 1 1   10    4    4 o  248.838   3.3602  616.811   16.428  634.626   25.939  604.880   21.228  251.808   5.1506  245.867   4.3169 5.940094 6.720429 
1 1 1   10    4    5 o  243.791   2.9995  595.043   14.614  620.083   20.637  569.856   20.698  248.942   4.1450  238.640   4.3366 10.30165 5.998957 
1 1 1   10    4    6 o  358.823   3.9211  1288.96   28.139  1286.20   39.746  1291.74   39.844  358.437   5.5443  359.209   5.5461 -0.7714844 7.842101 
1 1 1   10    4    7 o  431.234   4.5657  1862.74   39.378  1856.41   55.633  1869.09   55.744  430.499   6.4615  431.969   6.4523 -1.469330 9.131454 
1 1 1   10    4    8 o  188.878   2.9246  357.313   10.833  355.615   17.069  358.458   14.017  188.487   4.5278  189.269   3.7030 -0.7821655 5.849217 
1 1 1   10    4    9 o  202.622   2.8709  414.222   10.949  401.091   18.874  420.883   13.442  200.150   4.7150  205.093   3.2769 -4.943817 5.741898 
1 1 1   10    4   10 o  398.233   4.5517  1599.56   34.082  1561.21   58.982  1618.78   41.759  394.454   7.4764  402.012   5.1937 -7.558228 9.103397 
1 1 1   10    4   11 o   87.518   2.1047   76.656   3.6822   77.369   5.1422   75.907   5.2751   87.936   2.9238   87.100   3.0282 0.8363266 4.209348 
1 1 1   10    4   12 o  106.578   2.1410  113.645   4.5571  105.556   6.3823  122.058   6.5090  102.708   3.1070  110.449   2.9466 -7.740433 4.282069 
1 1 1   10    4   13 o  133.589   2.2507  178.594   6.0106  171.274   8.4539  186.078   8.5474  130.819   3.2311  136.359   3.1342 -5.539658 4.501467 
1 1 1   10    4   14 o  330.522   4.0795  1097.63   26.397  1104.67   34.075  1087.07   41.745  331.957   5.1325  329.088   6.3425 2.869141 8.159016 
1 1 1   10    4   15 o  398.586   4.7889  1591.97   37.450  1574.66   48.347  1617.95   59.213  396.060   6.1035  401.112   7.3812 -5.052002 9.577806 
1 1 1   10    4   16 o  228.536   3.2192  520.166   14.458  506.547   18.666  540.592   22.859  224.862   4.1504  232.210   4.9221 -7.348068 6.438443 
1 1 1   10    4   17 o   99.243   2.5974   98.634   5.1554   97.633   7.2752   99.643   7.3066   98.737   3.6841   99.749   3.6625 -1.012169 5.194845 
1 1 1   10    4   18 o  156.822   2.9595  246.439   9.2816  242.866   13.114  250.025   13.139  155.682   4.2117  157.963   4.1588 -2.281662 5.918950 
1 1 1   10    4   19 o  252.044   3.4988  639.575   17.256  625.848   27.241  648.775   22.301  249.692   5.4548  254.396   4.3831 -4.704285 6.997603 
1 1 1   10    4   20 o  380.250   4.5548  1444.51   34.029  1504.60   53.855  1404.57   43.905  386.608   6.9650  373.892   5.8713 12.71542 9.109588 
1 1 1   10    4   21 o  224.352   3.2021  502.145   14.107  518.155   22.325  491.504   18.201  227.258   4.9118  221.445   4.1096 5.813217 6.404253 
1 1 1   10    4   22 o  260.596   3.7862  681.882   19.730  669.615   27.978  694.017   27.827  258.253   5.4168  262.940   5.2915 -4.687469 7.572396 
1 1 1   10    4   23 o   91.371   2.2933   83.105   4.1109   86.194   6.5314   81.078   5.2902   92.756   3.5208   89.986   2.9394 2.769745 4.586505 
1 1 1   10    4   24 o   77.781   2.6031   60.332   4.0393   65.399   5.9654   56.041   5.4892   80.782   3.6923   74.780   3.6702 6.001282 5.206119 
1 1 1   10    4   25 o  119.466   2.5688  142.955   6.1355  146.363   8.8210  139.760   8.5396  120.844   3.6497  118.089   3.6158 2.754822 5.137548 
1 1 1   10    4   26 o   86.948   2.4080   75.345   4.1589   88.727   6.1127   63.812   5.6749   94.105   3.2478   79.791   3.5561 14.31398 4.815998 
1 1 1   10    4   27 o   44.137   4.1261   19.673   3.4318   19.780   4.2079   19.459   5.9304   44.371   4.7417   43.903   6.7540 0.4677467 8.252270 
1 1 1   10    4   28 o  184.496   3.9832  343.761   13.813  344.940   16.887  341.378   24.011  185.232   4.5584  183.760   6.5333 1.471924 7.966375 
1 1 1   10    4   29 o   68.450   4.0222   47.305   5.5023   49.277   7.7684   45.320   7.7945   69.896   5.5571   67.003   5.8165 2.892471 8.044441 
1 1 1   10    4   30 o   52.903   3.8927   30.270   3.6872   33.512   4.4810   23.470   6.4886   57.739   3.8804   48.067   6.7495 9.671772 7.785439 
1 1 1   10    4   31 o  172.869   3.9404  306.776   12.733  314.842   15.587  290.593   22.077  176.737   4.4096  169.000   6.5316 7.736557 7.880757 
1 1 1   10    4   32 o  114.734   3.9721  132.690   9.1146  132.690   9.1146  ?   ?   114.734   3.9721  ?   ?       ?      ? 
1 1 1   10    4   33 o  126.144   4.0465  160.644   10.209  160.644   10.209  ?   ?   126.144   4.0465  ?   ?       ?      ? 
1 1 1   10    4   34 o   62.536   3.9597   39.530   4.9525   39.530   4.9525  ?   ?    62.536   3.9597  ?   ?       ?      ? 
1 1 1   10    4   35 o   65.973   4.0192   44.515   5.2959   47.829   7.6028   41.392   7.3813   68.389   5.5585   63.557   5.8068 4.832207 8.038447 
1 1 1   10    4   36 o   28.094   5.3801   8.6050   3.2425   5.2534   4.6959   11.659   4.4828   23.311   8.1520   32.878   7.0232 -9.566940 10.76017 
1 1 1   10    4   37 o   65.133   3.7447   45.070   4.4535   47.762   5.4073   39.392   7.8522   68.628   3.9396   61.638   6.3696 6.989967 7.489466 
1 1 1   10    4   38 o  107.318   4.0245  119.092   8.6375  118.201   12.244  119.974   12.187  106.896   5.7272  107.739   5.6556 -0.8432541 8.049011 
1 1 1   10    4   39 o   36.523   4.0677   13.545   2.8705   12.631   3.5728   15.208   4.8212   34.981   5.1069   38.065   6.3328 -3.084328 8.135396 
1 1 1   10    4   40 o   57.300   3.5997   34.066   3.9179   34.140   4.8478   33.927   6.6526   57.713   4.1999   56.886   5.8473 0.8270454 7.199320 
1 1 1   10    4   41 o   26.751   4.8037   8.4024   2.6166   10.110   3.3084   5.5490   4.2760   30.604   5.6148   22.897   7.7958 7.706774 9.607322 
1 1 1   10    4   42 f   41.239   3.9943   17.943   3.1514   17.884   3.9299   18.048   5.2749   41.472   4.7380   41.006   6.4319 0.4660873 7.988670 
1 1 1   10    4   43 o   46.201   3.9290   23.452   3.3651   24.943   4.1523   20.600   5.7439   49.008   4.2364   43.394   6.6182 5.613396 7.857969 
1 1 1   10    4   44 o   35.716   4.3012   13.378   2.9464   10.983   3.7265   17.371   4.8122   31.378   6.1576   40.055   6.0070 -8.676912 8.602324 
1 1 1   10    4   45 o   24.774   6.1446   6.9980   3.0336   6.9980   3.0336  ?   ?    24.774   6.1446  ?   ?       ?      ? 
1 1 1   10    4   46 o   32.566   5.2670   11.452   3.4305   11.452   3.4305  ?   ?    32.566   5.2670  ?   ?       ?      ? 
1 1 1   10    4   47 o   25.368   3.9727   8.1740   2.2403   12.470   2.9081   1.9019   3.5137   34.310   4.2379   16.426   6.7208 17.88486 7.945323 
1 1 1   10    4   48 o   17.507   4.7602   1.5812   2.2668   6.1921   4.2585  -0.2420   2.6778   22.572   7.7756   12.442   5.4934 10.13040 9.520356 
1 1 1   10    4   49 o   17.192   4.6268   3.0091   2.2130   3.5163   3.0727   2.4625   3.1899   17.920   6.5611   16.465   6.5254 1.455320 9.253592 
1 1 1   10    4   50 o   22.178   4.5683   5.9990   2.1307   5.8065   2.7983   6.2645   3.2868   21.918   6.1404   22.437   6.7655 -0.5185299 9.136545 
1 1 1   10    4   51 o   15.949   4.2508   2.6603   1.9899   3.9994   2.4827   0.2549   3.3275   18.178   5.9403   13.719   6.0819 4.458940 8.501585 
1 1 1   10    4   52 o   18.811   4.6680   3.7234   2.2564   7.1687   3.6305   1.5547   2.8804   23.158   7.1363   14.464   6.0195 8.694574 9.336020 
1 1 1   10    5    0 o  896.039   8.8163  8053.89  223.341  8053.89  223.341  8053.89  223.341  896.039   12.468  896.039   12.468 -0.000000 0.000000 
1 1 1   10    5    1 o  448.320   4.7058  2013.87   42.161  2106.31   59.628  1921.45   59.620  458.628   6.5007  438.012   6.8058 20.61685 9.411550 
1 1 1   10    5    2 o  495.761   5.6770  2449.66   55.290  2532.75   87.420  2394.27   71.379  502.638   8.6961  488.884   7.3002 13.75381 11.35410 
1 1 1   10    5    3 o  516.893   5.9414  2678.68   60.176  2675.16   95.122  2681.02   77.700  516.488   9.2085  517.298   7.5101 -0.8101807 11.88271 
1 1 1   10    5    4 o  324.636   3.6273  1054.83   23.551  1050.67   33.263  1059.02   33.349  323.994   5.1333  325.278   5.1262 -1.283844 7.254578 
1 1 1   10    5    5 o  233.517   2.8931  545.730   13.503  520.971   19.025  570.864   19.168  228.176   4.1689  238.858   4.0125 -10.68184 5.786130 
1 1 1   10    5    6 o  285.159   3.3235  813.868   18.953  800.853   26.749  826.990   26.859  282.869   4.7282  287.450   4.6720 -4.581696 6.647050 
1 1 1   10    5    7 o  381.720   4.1339  1459.35   31.559  1463.28   44.577  1455.41   44.687  382.236   5.8310  381.204   5.8612 1.032043 8.267707 
1 1 1   10    5    8 o  227.743   3.2732  523.327   14.530  538.467   18.720  500.385   23.045  231.950   4.0354  223.537   5.1546 8.412720 6.546315 
1 1 1   10    5    9 o  111.030   2.6975  123.380   5.9882  123.308   8.3674  123.455   8.5737  110.998   3.7692  111.061   3.8599 -0.6378937E-01 5.394935 
1 1 1   10    5   10 o  155.932   2.4053  243.274   7.5005  239.700   10.520  246.969   10.697  154.767   3.3986  157.096   3.4046 -2.329071 4.810555 
1 1 1   10    5   11 o  312.672   3.5282  979.166   22.060  956.328   31.111  1002.26   31.285  309.000   5.0341  316.343   4.9448 -7.342438 7.056458 
1 1 1   10    5   12 o  126.034   2.2797  158.986   5.7439  159.833   8.0197  158.093   8.2307  126.381   3.1728  125.688   3.2743 0.6928558 4.559353 
1 1 1   10    5   13 f  203.661   3.0420  415.442   12.110  415.501   15.559  415.352   19.286  203.713   3.8189  203.609   4.7361 0.1038055 6.083959 
1 1 1   10    5   14 o  285.698   3.7763  821.519   21.071  832.799   27.129  804.369   33.452  288.268   4.7056  283.127   5.9077 5.140808 7.552685 
1 1 1   10    5   15 o  136.262   2.6064  186.136   6.9243  186.834   8.8640  185.042   11.091  136.612   3.2442  135.912   4.0802 0.7004700 5.212743 
1 1 1   10    5   16 o  159.571   2.6951  255.589   8.3871  257.622   10.754  252.432   13.401  160.411   3.3519  158.732   4.2213 1.679260 5.390211 
1 1 1   10    5   17 f  288.770   4.1092  837.110   23.728  849.628   33.428  824.397   33.687  290.958   5.7445  286.581   5.8773 4.377045 8.218433 
1 1 1   10    5   18 o   70.913   2.6678   49.962   3.7653   46.341   5.0312   54.572   5.6771   68.019   3.6984   73.808   3.8459 -5.788818 5.335589 
1 1 1   10    5   19 o  244.706   3.3221  605.504   15.902  575.556   24.921  626.072   20.653  239.480   5.2032  249.933   4.1318 -10.45297 6.644190 
1 1 1   10    5   20 o  280.507   3.6976  790.334   20.341  787.038   32.042  792.560   26.326  279.912   5.7236  281.101   4.6827 -1.188751 7.395106 
1 1 1   10    5   21 o   90.548   2.4986   82.510   4.4696   79.541   6.8107   84.755   5.9238   89.098   3.8220   91.998   3.2195 -2.900337 4.997299 
1 1 1   10    5   22 o  131.744   3.2429  172.468   7.5450  177.486   14.744  170.687   8.7820  132.942   5.5453  130.545   3.3636 2.396484 6.485706 
1 1 1   10    5   23 f  117.978   2.5777  138.451   6.0158  146.112   9.3189  132.978   7.8770  120.741   3.8590  115.214   3.4184 5.526802 5.155343 
1 1 1   10    5   24 o  203.608   4.1807  419.377   15.983  424.226   19.559  409.631   27.729  205.592   4.7568  201.625   6.8763 3.967224 8.361301 
1 1 1   10    5   25 o  245.957   4.6489  613.596   21.459  621.666   26.263  597.384   37.225  248.732   5.2793  243.183   7.6537 5.549362 9.297856 
1 1 1   10    5   26 o  188.853   3.9729  355.758   14.160  349.913   17.295  367.644   24.664  186.693   4.6320  191.013   6.4560 -4.319794 7.945747 
1 1 1   10    5   27 o  206.350   4.2260  431.834   16.357  437.025   20.003  421.357   28.418  208.522   4.7965  204.179   6.9592 4.342331 8.452013 
1 1 1   10    5   28 f   38.895   5.2971   15.818   3.9998   20.782   5.7339   11.113   5.5823   45.351   6.3216   32.439   8.5015 12.91256 10.59425 
1 1 1   10    5   29 o  115.338   3.4996  135.079   7.5344  137.143   9.1801  130.819   13.188  116.849   3.9282  113.827   5.7928 3.021812 6.999130 
1 1 1   10    5   30 o   55.917   3.5703   31.305   3.7213   30.870   4.4956   32.251   6.6322   55.396   4.0577   56.438   5.8756 -1.041836 7.140601 
1 1 1   10    5   31 o   87.206   3.3425   75.096   5.5504   71.550   6.7996   82.176   9.6086   84.299   4.0330   90.113   5.3315 -5.813644 6.685031 
1 1 1   10    5   32 o  110.064   3.9510  122.131   8.6972  122.131   8.6972  ?   ?   110.064   3.9510  ?   ?       ?      ? 
1 1 1   10    5   33 o   46.490   4.3149   21.852   4.0120   21.852   4.0120  ?   ?    46.490   4.3149  ?   ?       ?      ? 
1 1 1   10    5   34 o   86.755   3.3839   76.845   5.5140   77.564   6.7500   75.403   9.5599   87.612   3.8522   85.899   5.5646 1.712051 6.767872 
1 1 1   10    5   35 o  109.326   4.0073  122.388   8.7620  122.881   12.377  121.894   12.405  109.554   5.6490  109.097   5.6854 0.4573059 8.014663 
1 1 1   10    5   36 o  104.701   5.7344  112.710   12.008  112.710   12.008  ?   ?   104.701   5.7344  ?   ?       ?      ? 
1 1 1   10    5   37 o   62.876   3.3525   38.862   4.0301   35.598   4.9308   45.430   6.9946   59.192   4.1651   66.560   5.2544 -7.367554 6.704977 
1 1 1   10    5   38 o   18.738   4.6767   3.1669   2.3515   4.9406   2.9735   0.2053   3.8422   21.564   6.4214   15.911   6.8008 5.653058 9.353320 
1 1 1   10    5   39 o   49.194   4.1899   25.221   4.1080   22.495   5.6930   28.183   5.9337   46.348   6.1417   52.040   5.7011 -5.692677 8.379883 
1 1 1   10    5   40 o   39.864   4.0116   16.451   3.0608   16.048   3.7966   17.198   5.1735   39.418   4.8159   40.311   6.4170 -0.8933983 8.023126 
1 1 1   10    5   41 o   28.808   4.7837   9.3068   2.6367   9.5612   3.2988   8.8566   4.3877   29.676   5.7637   27.939   7.6365 1.737089 9.567492 
1 1 1   10    5   42 o   21.235   4.6583   5.0709   2.3452   6.7688   2.9189   1.9787   3.9392   24.759   5.9579   17.710   7.1626 7.049231 9.316651 
1 1 1   10    5   43 o   40.767   4.0660   17.905   3.1779   18.166   3.9960   17.458   5.2419   41.586   4.8044   39.948   6.5609 1.638550 8.131907 
1 1 1   10    5   44 o   39.095   4.2838   17.108   3.0664   18.013   3.8317   15.496   5.1139   41.428   4.6244   36.762   7.2124 4.666107 8.567608 
1 1 1   10    5   45 o   43.939   4.6193   20.405   4.0594   20.405   4.0594  ?   ?    43.939   4.6193  ?   ?       ?      ? 
1 1 1   10    5   46 o   13.770   4.1846   0.2359   2.0807   1.0987   3.0990  -0.4724   2.8077   14.946   6.2334   12.595   5.5847 2.350760 8.369201 
1 1 1   10    5   47 o   32.774   4.5090   12.256   2.8850   9.4364   3.9102   15.625   4.2739   28.006   6.9945   37.542   5.6921 -9.536665 9.017937 
1 1 1   10    5   48 o   35.352   6.9567   0.0000   0.0000  ?   ?    14.921   4.7435  ?   ?    35.352   6.9567      ?      ? 
1 1 1   10    5   49 o   14.533   5.9428   0.0000   0.0000  ?   ?    1.4912   2.7457  ?   ?    14.533   5.9428      ?      ? 
1 1 1   10    5   50 o   42.099   4.6394   21.145   3.7810   18.019   5.2455   24.526   5.4549   38.097   7.1481   46.101   5.9163 -8.003994 9.278845 
1 1 1   10    5   51 o   23.996   4.6233   7.1185   2.2962   5.3821   3.0148   9.5173   3.5435   20.578   6.5325   27.415   6.5442 -6.836615 9.246593 
1 1 1   10    5   52 o   23.090   7.4502   0.0000   0.0000  ?   ?    7.3262   3.9098  ?   ?    23.090   7.4502      ?      ? 
1 1 1   10    6    0 o  314.019   3.5599  987.266   31.600  987.266   31.600  987.266   31.600  314.019   5.0344  314.019   5.0344 -0.000000 0.000000 
1 1 1   10    6    1 o  308.369   3.5040  951.725   21.610  957.919   30.556  945.527   30.566  309.374   4.9384  307.365   4.9722 2.009216 7.007936 
1 1 1   10    6    2 o  277.744   3.6266  773.692   19.721  764.329   31.165  779.945   25.469  276.313   5.6394  279.174   4.5615 -2.861450 7.253296 
1 1 1   10    6    3 o  105.260   2.4049  110.048   4.9819  115.185   7.8511  106.585   6.4460  107.299   3.6585  103.222   3.1224 4.076668 4.809770 
1 1 1   10    6    4 o  324.193   3.6217  1052.05   23.482  1055.71   33.174  1048.38   33.244  324.759   5.1075  323.627   5.1361 1.132019 7.243374 
1 1 1   10    6    5 o  265.181   3.1483  703.784   16.696  690.326   23.563  717.352   23.660  262.634   4.4859  267.728   4.4186 -5.094910 6.296616 
1 1 1   10    6    6 o  399.116   4.3233  1596.52   34.483  1667.09   48.732  1525.75   48.802  407.970   5.9724  390.263   6.2524 17.70724 8.646540 
1 1 1   10    6    7 o  256.917   3.0825  660.712   15.839  660.115   22.337  661.316   22.463  256.801   4.3490  257.033   4.3696 -0.2322388 6.165056 
1 1 1   10    6    8 o  146.069   2.3976  213.732   6.9964  223.194   9.8324  204.028   9.9576  149.350   3.2917  142.788   3.4869 6.562042 4.795175 
1 1 1   10    6    9 o  130.845   2.7918  171.455   7.3021  175.151   10.238  167.627   10.418  132.284   3.8695  129.407   4.0254 2.877289 5.583657 
1 1 1   10    6   10 o  105.079   2.4186  111.419   4.9953  105.125   7.6972  115.999   6.5659  102.486   3.7553  107.672   3.0490 -5.185898 4.837199 
1 1 1   10    6   11 o  268.330   3.1925  720.971   17.128  699.011   24.127  743.284   24.320  264.207   4.5659  272.453   4.4632 -8.246948 6.384979 
1 1 1   10    6   12 o  136.462   2.3024  186.275   6.2821  181.447   8.7708  191.360   9.0021  134.647   3.2570  138.277   3.2551 -3.629318 4.604738 
1 1 1   10    6   13 o   96.767   2.4516   94.097   4.5990   95.210   5.8447   92.287   7.4522   97.535   2.9962   95.999   3.8814 1.535789 4.903291 
1 1 1   10    6   14 o  172.936   2.8523  300.202   9.6181  302.468   12.327  296.677   15.377  173.804   3.5463  172.068   4.4683 1.736694 5.704544 
1 1 1   10    6   15 o  286.572   3.7468  824.650   20.992  828.389   27.012  818.950   33.354  287.484   4.6980  285.661   5.8380 1.822662 7.493597 
1 1 1   10    6   16 o  142.838   2.6942  205.686   7.4818  210.304   9.5802  198.467   11.979  144.934   3.3050  140.742   4.2557 4.191635 5.388343 
1 1 1   10    6   17 o   85.243   2.6587   72.733   4.5169   72.230   6.1268   73.332   6.6853   84.926   3.6072   85.561   3.9068 -0.6350937 5.317390 
1 1 1   10    6   18 o  148.094   2.8522  219.665   8.4460  214.527   11.802  225.058   12.092  146.319   4.0330  149.868   4.0343 -3.548233 5.704383 
1 1 1   10    6   19 o  147.743   3.4517  222.752   8.8558  211.345   17.394  226.744   10.289  145.025   5.9971  150.461   3.4192 -5.436554 6.903318 
1 1 1   10    6   20 o  266.487   3.5806  714.957   18.690  700.981   29.434  724.399   24.193  264.200   5.5703  268.774   4.5006 -4.574310 7.161266 
1 1 1   10    6   21 o   52.288   2.7116   27.386   2.8221   27.487   4.2059   27.303   3.8060   52.371   4.0155   52.205   3.6453 0.1657028 5.423265 
1 1 1   10    6   22 o  143.659   2.6802  206.161   7.5797  210.361   11.868  203.268   9.8504  144.867   4.0962  142.452   3.4574 2.414780 5.360313 
1 1 1   10    6   23 o  215.804   3.1486  466.544   13.351  470.346   20.972  463.953   17.313  216.482   4.8438  215.126   4.0238 1.355499 6.297101 
1 1 1   10    6   24 o  234.050   3.3144  549.081   15.233  553.385   23.973  546.167   19.728  234.739   5.1062  233.360   4.2269 1.379257 6.628748 
1 1 1   10    6   25 o  190.463   3.2857  364.188   12.514  369.320   17.654  359.004   17.743  191.819   4.6016  189.107   4.6913 2.711761 6.571371 
1 1 1   10    6   26 o  159.140   3.8299  258.315   11.379  265.283   13.908  244.214   19.786  162.596   4.2770  155.684   6.3546 6.911728 7.659877 
1 1 1   10    6   27 o   54.154   4.4647   32.367   4.2118   36.280   5.0627   23.573   7.5906   60.107   4.2114   48.201   7.8740 11.90632 8.929497 
1 1 1   10    6   28 o   77.420   4.0713   60.429   6.3017   62.687   9.0283   58.283   8.7999   78.833   5.7262   76.006   5.7889 2.827087 8.142525 
1 1 1   10    6   29 o   17.495   4.6767   2.1388   2.3475   3.6835   2.8329  -1.2459   4.1935   19.431   6.3454   15.560   6.8717 3.871071 9.353359 
1 1 1   10    6   30 o   91.575   3.4629   84.753   5.8988   84.985   7.1426   84.255   10.461   91.925   3.8850   91.225   5.7336 0.7000275 6.925848 
1 1 1   10    6   31 o   85.321   3.4016   73.402   5.5019   73.110   6.7727   73.969   9.4346   85.208   3.9742   85.433   5.5216 -0.2244720 6.803162 
1 1 1   10    6   32 o   22.639   6.3926   5.3834   3.0213   5.3834   3.0213  ?   ?    22.639   6.3926  ?   ?       ?      ? 
1 1 1   10    6   33 o   14.215   5.9231   0.4929   2.7940   0.4929   2.7940  ?   ?    14.215   5.9231  ?   ?       ?      ? 
1 1 1   10    6   34 o   83.044   4.0046   69.760   6.6511   69.760   6.6511  ?   ?    83.044   4.0046  ?   ?       ?      ? 
1 1 1   10    6   35 o   49.702   4.4750   25.530   4.4248   24.772   6.5423   26.168   6.0071   48.935   6.6846   50.469   5.9513 -1.534134 8.949960 
1 1 1   10    6   36 o   83.936   4.0199   72.294   6.7411   77.006   9.7455   67.970   9.3346   86.577   5.6282   81.295   5.7411 5.281723 8.039735 
1 1 1   10    6   37 o   58.021   3.7520   35.270   3.9873   36.459   4.8149   32.675   7.1129   59.929   4.0172   56.112   6.3380 3.816261 7.503899 
1 1 1   10    6   38 o   25.329   5.0049   7.6353   2.8082   9.8135   3.3535   2.5224   5.1378   30.311   5.7404   20.346   8.2002 9.964432 10.00972 
1 1 1   10    6   39 f   51.522   4.3327   27.858   4.4160   28.096   5.8537   27.545   6.7274   51.960   5.6329   51.083   6.5847 0.8764725 8.665326 
1 1 1   10    6   40 o   61.081   3.5753   38.957   4.1145   39.597   5.0676   37.721   7.0479   62.198   4.0738   59.965   5.8767 2.232349 7.150614 
1 1 1   10    6   41 o   30.098   4.6380   10.586   2.6735   12.324   3.3383   7.4763   4.4643   34.429   4.8482   25.768   7.9081 8.661160 9.275904 
1 1 1   10    6   42 o   32.104   5.0425   11.558   3.1518   10.036   4.2603   13.398   4.6843   29.689   7.2318   34.518   7.0292 -4.829092 10.08500 
1 1 1   10    6   43 o   36.103   4.8900   15.495   3.4688   24.435   4.9088   6.5782   4.9025   48.056   5.1073   24.150   8.3405 23.90614 9.780057 
1 1 1   10    6   44 o   16.896   7.0333   1.4706   3.9334   1.4706   3.9334  ?   ?    16.896   7.0333  ?   ?       ?      ? 
1 1 1   10    6   45 o   21.895   8.6051   4.7280   5.5044   4.7280   5.5044  ?   ?    21.895   8.6051  ?   ?       ?      ? 
1 1 1   10    6   46 o   12.148   3.9619  -1.8407   2.1443  -0.8794   3.5664  -2.3850   2.6835   13.742   6.1833   10.554   4.9551 3.188415 7.923732 
1 1 1   10    6   47 o   18.171   4.7808   3.0654   2.3555   1.5985   3.0912   5.0966   3.6374   15.415   6.3049   20.927   7.1884 -5.512095 9.561586 
1 1 1   10    6   48 o   26.896   5.3813   7.7172   2.9507   14.032   5.3383   4.9390   3.5407   33.219   8.0974   20.574   7.0898 12.64460 10.76260 
1 1 1   10    6   49 o   28.814   5.8086   10.865   3.4232   12.668   5.6168   9.7987   4.3178   30.147   8.7830   27.481   7.6039 2.665447 11.61721 
1 1 1   10    6   50 o   15.030   4.1904   1.9974   1.8573   2.1711   2.5150   1.7890   2.7546   15.163   5.8469   14.897   6.0042 0.2655067 8.380771 
1 1 1   10    6   51 o   18.860   4.5714   4.2942   2.0887   3.3469   2.8169   5.4512   3.1130   17.060   6.2785   20.659   6.6461 -3.598907 9.142792 
1 1 1   10    6   52 o   24.810   4.7919   8.0495   2.4457   7.2462   3.3422   8.9755   3.5884   23.458   6.7560   26.162   6.7974 -2.703985 9.583743 
1 1 1   10    7    0 o   67.667   2.1641   46.077   4.1238   46.077   4.1238   46.077   4.1238   67.667   3.0605   67.667   3.0605 -0.000000 0.000000 
1 1 1   10    7    1 o  247.531   3.0099  613.173   14.899  622.123   21.065  604.212   21.077  249.340   4.2241  245.722   4.2888 3.618073 6.019745 
1 1 1   10    7    2 o  402.357   4.7419  1605.90   37.543  1707.47   59.375  1538.23   48.459  412.802   7.1918  391.913   6.1824 20.88889 9.483832 
1 1 1   10    7    3 o  306.959   3.8954  954.560   23.286  891.340   36.764  996.917   30.093  298.323   6.1618  315.594   4.7676 -17.27106 7.790883 
1 1 1   10    7    4 o  136.296   2.5965  186.932   6.9274  180.552   10.886  191.273   8.9805  134.322   4.0522  138.270   3.2474 -3.948090 5.192918 
1 1 1   10    7    5 o  318.604   3.5600  1016.69   22.668  969.824   31.999  1063.90   32.117  311.223   5.1409  325.986   4.9261 -14.76270 7.120054 
1 1 1   10    7    6 o  357.931   3.9160  1283.24   28.033  1280.54   39.592  1285.95   39.697  357.553   5.5365  358.308   5.5395 -0.7544556 7.831917 
1 1 1   10    7    7 o  109.663   2.1892  120.294   4.8006  118.783   6.7062  121.882   6.8750  108.957   3.0774  110.369   3.1146 -1.411407 4.378489 
1 1 1   10    7    8 o  211.379   2.7701  447.454   11.705  460.997   16.481  433.674   16.625  214.612   3.8398  208.147   3.9937 6.464813 5.540134 
1 1 1   10    7    9 o  211.511   3.1127  449.396   12.861  455.020   16.557  440.844   20.419  213.212   3.8828  209.809   4.8662 3.403259 6.225445 
1 1 1   10    7   10 o  130.066   2.7696  169.314   7.2031  168.228   10.069  170.452   10.308  129.639   3.8836  130.492   3.9497 -0.8520966 5.539198 
1 1 1   10    7   11 o   17.333   3.3998   2.8748   1.1408   2.5023   1.3587   3.7651   2.1006   15.561   4.2479   19.105   5.3096 -3.544947 6.799695 
1 1 1   10    7   12 o   79.679   2.4325   64.581   3.7237   67.550   4.7182   59.678   6.0635   82.159   2.8714   77.199   3.9272 4.960045 4.864928 
1 1 1   10    7   13 o   72.806   2.4695   53.459   3.4421   54.449   4.3079   51.712   5.7243   73.758   2.9203   71.854   3.9833 1.903740 4.939088 
1 1 1   10    7   14 o  109.742   2.7347  120.681   5.9987  122.813   8.3888  118.450   8.5813  110.738   3.7877  108.746   3.9456 1.991920 5.469366 
1 1 1   10    7   15 f   35.119   4.2161   13.621   2.1927   14.221   2.4389   11.091   5.0083   37.690   3.2355   32.548   7.7866 5.141148 8.432112 
1 1 1   10    7   16 o   63.804   2.6633   40.909   3.3724   41.975   4.5315   39.586   5.0488   64.745   3.4995   62.863   4.0157 1.882355 5.326593 
1 1 1   10    7   17 o  189.079   3.1205  358.239   11.799  352.722   16.520  363.983   16.857  187.594   4.4032  190.563   4.4229 -2.968948 6.241001 
1 1 1   10    7   18 o  179.938   3.6743  325.552   11.500  323.607   22.805  326.216   13.317  179.421   6.3551  180.455   3.6897 -1.034302 7.348588 
1 1 1   10    7   19 o  246.594   3.4181  614.239   16.483  589.149   25.922  631.270   21.357  242.248   5.3503  250.939   4.2554 -8.690826 6.836217 
1 1 1   10    7   20 o  122.461   2.5537  149.999   6.1667  151.611   9.5800  148.860   8.0583  123.004   3.8942  121.918   3.3048 1.085892 5.107484 
1 1 1   10    7   21 o  296.747   3.8608  886.142   22.451  874.138   35.365  894.245   29.057  294.937   5.9954  298.558   4.8662 -3.621094 7.721686 
1 1 1   10    7   22 o   97.153   2.5282   94.573   4.8410   94.506   7.5121   94.621   6.3309   97.108   3.8679   97.198   3.2567 -0.8998108E-01 5.056323 
1 1 1   10    7   23 o  186.798   2.9635  350.522   10.868  346.631   17.033  353.195   14.115  185.871   4.5820  187.725   3.7594 -1.853317 5.926903 
1 1 1   10    7   24 o   82.919   2.5917   68.225   4.2544   73.562   6.5913   64.415   5.5700   85.662   3.8473   80.177   3.4736 5.484322 5.183340 
1 1 1   10    7   25 o  214.554   3.4632  462.407   14.858  471.547   20.956  453.168   21.068  216.698   4.8353  212.410   4.9593 4.288071 6.926368 
1 1 1   10    7   26 o  106.414   3.5297  115.950   6.9972  120.017   8.5561  107.736   12.159  109.386   3.9110  103.442   5.8769 5.943993 7.059333 
1 1 1   10    7   27 o  135.477   4.1803  185.139   11.327  184.075   16.013  186.204   16.023  135.084   5.9272  135.869   5.8965 -0.7848053 8.360620 
1 1 1   10    7   28 f   66.024   3.6824   43.521   4.4260   42.977   5.2498   44.860   8.2300   65.414   4.0128   66.634   6.1755 -1.219719 7.364750 
1 1 1   10    7   29 o   24.628   4.8645   6.6002   2.7640   9.5912   3.4995   1.6399   4.5066   30.285   5.9908   18.971   7.6658 11.31402 9.729052 
1 1 1   10    7   30 o  138.244   3.6605  194.072   9.4478  195.825   11.497  190.425   16.581  139.474   4.1215  137.014   6.0507 2.459290 7.321017 
1 1 1   10    7   31 o   51.394   4.2972   26.642   4.4170   26.642   4.4170  ?   ?    51.394   4.2972  ?   ?       ?      ? 
1 1 1   10    7   32 o   72.062   3.8939   52.371   5.6121   52.371   5.6121  ?   ?    72.062   3.8939  ?   ?       ?      ? 
1 1 1   10    7   33 o   36.554   4.1004   13.165   2.8665   12.102   3.5102   15.293   4.9665   34.506   5.0865   38.602   6.4329 -4.096729 8.200862 
1 1 1   10    7   34 o   56.678   4.0493   32.506   4.5901   32.506   4.5901  ?   ?    56.678   4.0493  ?   ?       ?      ? 
1 1 1   10    7   35 o  107.978   4.0963  119.776   8.8349  112.213   12.422  127.517   12.568  104.452   5.9464  111.505   5.6355 -7.053055 8.192640 
1 1 1   10    7   36 o   27.912   5.5986   8.4892   3.2813   7.5370   4.8187   9.3124   4.4807   26.579   8.2279   29.244   7.5946 -2.664598 11.19716 
1 1 1   10    7   37 o   19.606   5.2704   2.8680   2.7518   2.2595   3.4113   4.0016   4.6560   17.639   6.8080   21.572   8.0474 -3.933252 10.54082 
1 1 1   10    7   38 o   85.341   3.6903   76.991   5.9276   81.157   7.3738   69.381   9.9658   89.183   4.1341   81.499   6.1141 7.684319 7.380540 
1 1 1   10    7   39 o   82.342   4.1594   71.037   6.8219   78.639   9.6952   63.582   9.6008   86.895   5.5786   77.789   6.1710 9.106308 8.318840 
1 1 1   10    7   40 o   19.747   5.4269   2.9135   3.0133   4.0166   4.8370   2.2140   3.8521   21.446   8.1524   18.049   7.1653 3.396957 10.85372 
1 1 1   10    7   41 o   18.993   5.4713   2.1301   3.0298   2.9381   5.6165   1.7984   3.5983   20.945   8.5213   17.042   6.8649 3.902981 10.94254 
1 1 1   10    7   42 o   20.953   5.7477   3.8936   3.2881   3.4100   5.9504   4.1062   3.9451   21.516   8.7652   20.390   7.4374 1.126347 11.49541 
1 1 1   10    7   43 o   21.959   5.8583   4.5861   3.5377   6.5806   5.3229   3.0080   4.7348   24.266   8.6598   19.652   7.8920 4.614246 11.71652 
1 1 1   10    7   44 o   40.772   5.7495   17.984   4.6884   17.984   4.6884  ?   ?    40.772   5.7495  ?   ?       ?      ? 
1 1 1   10    7   45 o   51.096   3.7803   27.760   3.7937   26.320   4.8756   29.969   6.0395   49.727   4.9024   52.465   5.7558 -2.737888 7.560562 
1 1 1   10    7   46 o   24.968   4.9706   7.4792   2.6049   8.3112   3.5591   6.5195   3.8227   26.563   6.6967   23.372   7.3473 3.191193 9.941216 
1 1 1   10    7   47 o   27.786   4.9127   9.3158   2.7255   9.0712   3.8316   9.5663   3.8778   27.394   6.9736   28.179   6.9215 -0.7849255 9.825438 
1 1 1   10    7   48 o   22.062   5.5351   5.8368   2.9158   5.4551   5.5220   5.9844   3.4335   21.869   8.6113   22.255   6.9567 -0.3861065 11.07028 
1 1 1   10    7   49 o   14.867   4.6254   0.3419   2.2919   2.2448   4.6942  -0.2536   2.6261   17.602   7.5201   12.132   5.3876 5.470285 9.250795 
1 1 1   10    7   50 o   26.796   4.5679   8.7308   2.4010   8.1399   3.1552   9.5438   3.7005   25.922   6.1671   27.669   6.7401 -1.746834 9.135755 
1 1 1   10    7   51 o   14.298   4.6026  -0.5104   2.5727   1.5783   4.8857  -1.3117   3.0262   16.790   7.4158   11.807   5.4534 4.983572 9.205118 
1 1 1   10    7   52 o   10.350   3.4198  -1.6686   1.7402  -0.7170   2.6387  -2.4010   2.3150   11.428   5.2063   9.2732   4.4358 2.154583 6.839662 
1 1 1   10    8    0 o  733.538   7.2860  5396.75  151.101  5396.75  151.101  5396.75  151.101  733.538   10.304  733.538   10.304 -0.000000 0.000000 
1 1 1   10    8    1 o  503.122   5.7913  2556.78   56.878  2454.20   89.925  2625.18   73.434  494.474   9.0930  511.770   7.1745 -17.29593 11.58260 
1 1 1   10    8    2 o   50.324   2.4991   25.569   2.4573   24.208   3.8599   26.497   3.1865   49.184   3.9240   51.464   3.0958 -2.280125 4.998162 
1 1 1   10    8    3 o  165.202   2.7574  273.630   8.9260  270.549   14.074  275.704   11.545  164.410   4.2801  165.994   3.4775 -1.584183 5.514760 
1 1 1   10    8    4 o  202.715   3.0124  409.294   11.998  421.979   18.952  400.811   15.498  205.306   4.6156  200.123   3.8722 5.182510 6.024753 
1 1 1   10    8    5 o  337.788   3.7550  1142.83   25.368  1132.91   35.826  1152.81   35.924  336.316   5.3263  339.261   5.2945 -2.944733 7.510094 
1 1 1   10    8    6 o  231.868   2.9205  538.200   13.543  541.546   19.098  534.815   19.208  232.594   4.1054  231.141   4.1550 1.452911 5.841086 
1 1 1   10    8    7 f  110.051   2.1959  121.129   4.8322  118.080   6.7527  124.328   6.9179  108.633   3.1080  111.470   3.1030 -2.837082 4.391879 
1 1 1   10    8    8 o  228.065   2.9228  520.698   13.331  521.969   18.786  519.409   18.921  228.347   4.1135  227.784   4.1534 0.5629272 5.845666 
1 1 1   10    8    9 o  300.227   3.4447  902.763   20.679  877.400   29.156  928.438   29.335  295.978   4.9254  304.475   4.8172 -8.497192 6.889479 
1 1 1   10    8   10 o  224.910   3.5229  506.723   15.846  502.820   22.312  510.695   22.510  224.036   4.9795  225.784   4.9848 -1.747101 7.045803 
1 1 1   10    8   11 o  202.657   3.3894  412.310   13.709  438.051   19.241  385.772   19.536  209.109   4.6007  196.205   4.9786 12.90421 6.778841 
1 1 1   10    8   12 o  180.411   3.8550  333.563   11.792  340.185   13.552  312.923   23.924  184.320   3.6762  176.503   6.7772 7.817535 7.710077 
1 1 1   10    8   13 o  113.306   2.8957  120.027   5.6620  112.466   6.4381  145.840   11.896  105.999   3.0368  120.612   4.9314 -14.61268 5.791451 
1 1 1   10    8   14 f   63.653   3.5377   44.678   3.5267   47.630   3.9913   34.165   7.5318   68.984   2.8929   58.322   6.4570 10.66164 7.075458 
1 1 1   10    8   15 o  163.193   2.7809  266.798   8.8538  266.929   11.338  266.594   14.174  163.274   3.4721  163.112   4.3448 0.1617432 5.561717 
1 1 1   10    8   16 o  271.130   3.9528  738.110   21.423  760.376   30.151  715.409   30.444  275.281   5.4764  266.979   5.7015 8.301697 7.905553 
1 1 1   10    8   17 o   61.921   3.0725   36.909   3.4491   42.041   6.6096   34.989   4.0433   64.734   5.1053   59.109   3.4202 5.625191 6.145030 
1 1 1   10    8   18 f   52.472   3.1100   25.599   2.9972   32.741   5.7319   22.911   3.5162   57.123   5.0172   47.822   3.6764 9.301060 6.219964 
1 1 1   10    8   19 o  157.799   2.7684  249.098   8.5868  251.851   13.484  247.219   11.137  158.502   4.2535  157.097   3.5447 1.404877 5.536890 
1 1 1   10    8   20 o  160.940   2.7965  259.769   8.8534  258.416   13.811  260.713   11.536  160.552   4.3010  161.327   3.5752 -0.7743530 5.592906 
1 1 1   10    8   21 o   70.122   2.6371   49.584   3.6564   46.942   5.5216   51.646   4.8796   68.437   4.0341   71.808   3.3977 -3.370720 5.274283 
1 1 1   10    8   22 o   41.967   3.1477   17.729   2.6324   16.545   3.7987   18.822   3.6512   40.608   4.6772   43.326   4.2136 -2.718052 6.295305 
1 1 1   10    8   23 o   66.683   2.6968   44.413   3.5778   46.053   5.3813   43.114   4.7897   67.776   3.9699   65.590   3.6512 2.185860 5.393647 
1 1 1   10    8   24 o  275.548   3.6612  767.373   19.731  740.071   31.063  785.838   25.546  271.273   5.7255  279.823   4.5647 -8.550079 7.322411 
1 1 1   10    8   25 o   16.052   4.4727   1.4600   2.0994   1.3571   2.8311   1.5857   3.1293   15.597   6.1582   16.508   6.4882 -0.9112663 8.945418 
1 1 1   10    8   26 o  269.061   5.6600  734.103   30.444  761.771   43.152  706.685   42.957  274.171   7.8696  263.952   8.1372 10.21967 11.32009 
1 1 1   10    8   27 o  167.936   3.8299  282.159   12.130  290.191   21.129  278.210   14.815  169.501   6.2327  166.370   4.4524 3.130371 7.659712 
1 1 1   10    8   28 o   93.714   2.8217   88.205   5.2882   87.246   7.4188   89.196   7.5401   93.198   3.9801   94.231   4.0009 -1.033340 5.643445 
1 1 1   10    8   29 o   57.954   3.7220   34.856   4.0102   36.693   4.9221   31.229   6.9163   60.400   4.0746   55.508   6.2299 4.891582 7.444042 
1 1 1   10    8   30 o   59.386   3.6207   36.374   4.0217   37.846   4.9450   33.497   6.9116   61.317   4.0324   57.455   6.0148 3.861927 7.241413 
1 1 1   10    8   31 o   23.454   6.6635   5.7717   3.2730   5.7717   3.2730  ?   ?    23.454   6.6635  ?   ?       ?      ? 
1 1 1   10    8   32 o   88.721   3.8816   79.401   6.8876   79.401   6.8876  ?   ?    88.721   3.8816  ?   ?       ?      ? 
1 1 1   10    8   33 o   25.281   5.2691   6.8050   2.8570   7.5722   3.8074   5.8163   4.3223   26.599   7.0442   23.963   7.8379 2.636030 10.53821 
1 1 1   10    8   34 o   50.104   4.1504   25.418   4.1590   25.418   4.1590  ?   ?    50.104   4.1504  ?   ?       ?      ? 
1 1 1   10    8   35 o   57.890   4.2292   34.488   4.8901   35.065   7.1233   33.973   6.7252   58.311   6.1080   57.468   5.8513 0.8437576 8.458432 
1 1 1   10    8   36 o   64.464   5.6889   0.0000   0.0000  ?   ?    42.756   7.3346  ?   ?    64.464   5.6889      ?      ? 
1 1 1   10    8   37 o   33.174   5.8286   12.165   3.9151   15.500   5.6098   8.9981   5.4666   37.662   7.7134   28.687   8.7403 8.975447 11.65717 
1 1 1   10    8   38 o   18.077   5.4148   0.6855   3.4352  -2.1920   5.6254   2.3964   4.3379   17.081   7.7212   19.073   7.5937 -1.992838 10.82962 
1 1 1   10    8   39 o   81.366   4.1214   69.549   6.6823   64.561   9.5966   74.244   9.3102   78.333   6.1255   84.399   5.5156 -6.065773 8.242767 
1 1 1   10    8   40 o   62.725   4.2648   41.417   5.3419   43.207   7.8244   39.854   7.3108   63.944   6.1181   61.506   5.9432 2.438225 8.529512 
1 1 1   10    8   41 o   44.077   4.0929   19.979   3.5545   17.324   4.5735   24.029   5.6489   40.539   5.6409   47.615   5.9319 -7.075733 8.185745 
1 1 1   10    8   42 o   40.564   4.4204   18.161   3.3874   18.956   4.3749   16.970   5.3528   42.391   5.1602   38.738   7.1786 3.653034 8.840825 
1 1 1   10    8   43 o   69.808   6.5878   53.559   9.1976   53.559   9.1976  ?   ?    69.808   6.5878  ?   ?       ?      ? 
1 1 1   10    8   44 o   20.515   7.1921   4.5592   3.6570   4.5592   3.6570  ?   ?    20.515   7.1921  ?   ?       ?      ? 
1 1 1   10    8   45 o   33.741   4.6618   12.992   3.0598   13.693   4.1218   12.132   4.5669   35.400   5.8218   32.081   7.2826 3.319313 9.323586 
1 1 1   10    8   46 o   16.021   4.6712   0.3917   2.6093  -2.6109   3.4945   4.1755   3.9228   12.205   5.7167   19.837   7.3892 -7.631456 9.342452 
1 1 1   10    8   47 o   28.718   4.7591   9.7672   2.6993   7.8959   3.6781   11.952   3.9739   25.505   7.0010   31.931   6.4485 -6.426172 9.518265 
1 1 1   10    8   48 o   28.586   5.7514   10.884   3.4682   9.2017   5.7075   11.869   4.3669   26.071   8.9997   31.100   7.1636 -5.028891 11.50271 
1 1 1   10    8   49 o   29.192   5.7996   10.362   3.2459   15.391   6.1953   8.4591   3.8108   32.688   9.1296   25.695   7.1550 6.992826 11.59925 
1 1 1   10    8   50 o   16.615   4.3701   2.4486   2.2313  -0.9868   3.3431   5.2083   2.9963   12.762   5.8276   20.468   6.5139 -7.706314 8.740193 
1 1 1   10    8   51 o   16.901   4.6602   3.0420   2.2481   2.7563   2.9446   3.4413   3.4809   16.236   6.3130   17.566   6.8569 -1.329647 9.320475 
1 1 1   10    9    0 o  152.270   2.4199  232.288   10.411  232.288   10.411  232.288   10.411  152.270   3.4223  152.270   3.4223 -0.000000 0.000000 
1 1 1   10    9    1 o  478.145   5.5230  2279.19   51.894  2371.82   82.080  2217.52   66.979  486.049   8.4436  470.241   7.1217 15.80762 11.04600 
1 1 1   10    9    2 o  185.061   2.5858  342.740   9.5692  334.588   13.497  350.979   13.569  182.847   3.6908  187.274   3.6228 -4.427719 5.171697 
1 1 1   10    9    3 o  116.629   2.7267  136.146   6.3600  136.784   8.9735  135.502   9.0155  116.904   3.8380  116.354   3.8741 0.5500259 5.453352 
1 1 1   10    9    4 o   25.431   3.6901   6.7419   1.8124   7.3357   2.5291   6.1150   2.5986   26.638   4.9327   24.225   5.4896 2.413115 7.380180 
1 1 1   10    9    5 o  173.138   2.8045  301.070   9.4847  304.888   12.210  295.262   15.060  174.545   3.4978  171.731   4.3849 2.814270 5.609048 
1 1 1   10    9    6 o  384.974   4.6971  1497.89   35.268  1542.66   45.503  1430.52   55.816  392.361   5.7986  377.586   7.3911 14.77444 9.394262 
1 1 1   10    9    7 o  185.662   2.8610  342.224   10.410  331.480   13.348  358.905   16.632  181.990   3.6673  189.334   4.3922 -7.344543 5.721998 
1 1 1   10    9    8 o  234.559   3.3067  550.984   15.176  551.043   19.535  550.894   24.100  234.610   4.1633  234.508   5.1385 0.1013336 6.613386 
1 1 1   10    9    9 o   52.410   2.3309   26.070   2.3572   22.479   2.9041   33.005   4.0355   47.395   3.0637   57.424   3.5138 -10.02903 4.661840 
1 1 1   10    9   10 o  117.639   3.0714  138.499   7.2263  138.499   7.2263  ?   ?   117.639   3.0714  ?   ?       ?      ? 
1 1 1   10    9   11 o  247.092   5.3287  612.220   26.334  612.220   26.334  ?   ?   247.092   5.3287  ?   ?       ?      ? 
1 1 1   10    9   12 o  227.914   4.1935  521.666   16.412  521.989   18.878  520.667   33.208  228.270   4.1350  227.558   7.2967 0.7119141 8.386914 
1 1 1   10    9   13 o  240.565   4.4339  592.270   18.150  602.801   20.884  559.762   36.693  245.286   4.2571  235.843   7.7791 9.443298 8.867805 
1 1 1   10    9   14 o   38.677   2.9408   15.535   2.0663   16.397   2.4919   13.639   3.6967   40.473   3.0785   36.881   5.0116 3.591728 5.881633 
1 1 1   10    9   15 o   41.245   2.9386   17.141   2.3625   17.492   3.0366   16.603   3.7603   41.793   3.6330   40.698   4.6198 1.094395 5.877137 
1 1 1   10    9   16 o   20.717   3.8797   3.8961   1.5334   2.9777   1.8142   6.1933   2.8692   17.085   4.9961   24.349   5.9371 -7.263536 7.759469 
1 1 1   10    9   17 o   97.351   3.4388   97.150   6.2733   88.910   10.735  101.423   7.7307   94.091   5.7046  100.611   3.8419 -6.520355 6.877665 
1 1 1   10    9   18 o  211.120   3.4346  447.172   14.502  448.594   20.433  445.730   20.585  211.462   4.8314  210.778   4.8830 0.6834259 6.869255 
1 1 1   10    9   19 o  123.148   2.8636  152.207   7.0427  159.415   9.8745  144.745   10.048  126.128   3.9145  120.167   4.1807 5.960983 5.727232 
1 1 1   10    9   20 o  179.393   3.2009  322.665   11.483  319.402   16.093  326.050   16.390  178.471   4.5085  180.315   4.5449 -1.843918 6.401822 
1 1 1   10    9   21 o  179.947   3.2098  324.743   11.551  320.487   16.248  329.093   16.425  178.754   4.5448  181.139   4.5339 -2.385300 6.419589 
1 1 1   10    9   22 o  130.074   2.9569  169.677   7.6904  170.535   10.769  168.784   10.986  130.414   4.1286  129.734   4.2342 0.6803131 5.913857 
1 1 1   10    9   23 o  117.430   3.5762  139.381   7.8651  141.086   9.6026  135.904   13.709  118.618   4.0477  116.242   5.8968 2.376160 7.152376 
1 1 1   10    9   24 o   63.313   3.1720   40.249   4.0134   40.819   5.5904   39.643   5.7652   63.781   4.3825   62.845   4.5869 0.9357338 6.343979 
1 1 1   10    9   25 f   48.563   4.6834   22.382   3.9261   21.128   4.4719   26.600   8.2002   45.862   4.8754   51.264   7.9979 -5.402763 9.366783 
1 1 1   10    9   26 o  185.314   4.6681  347.168   17.291  335.288   24.538  358.884   24.369  182.124   6.7367  188.504   6.4637 -6.379868 9.336122 
1 1 1   10    9   27 o   54.165   3.1404   29.638   3.3460   36.655   4.8183   23.101   4.6502   60.416   3.9876   47.914   4.8527 12.50251 6.280888 
1 1 1   10    9   28 o   56.336   3.0525   31.916   3.4138   37.277   4.9272   26.965   4.7343   60.906   4.0449   51.766   4.5728 9.139915 6.105071 
1 1 1   10    9   29 o   51.048   3.1216   26.268   3.1805   26.555   4.3752   25.945   4.6317   51.357   4.2596   50.739   4.5643 0.6186905 6.243115 
1 1 1   10    9   30 o   65.788   3.9594   43.575   5.2097   43.575   5.2097  ?   ?    65.788   3.9594  ?   ?       ?      ? 
1 1 1   10    9   31 o  118.837   4.0385  142.451   9.5985  142.451   9.5985  ?   ?   118.837   4.0385  ?   ?       ?      ? 
1 1 1   10    9   32 o   82.599   3.4701   70.771   5.3288   73.752   6.5222   64.786   9.2416   85.507   3.8138   79.691   5.7983 5.815956 6.940173 
1 1 1   10    9   33 o   48.664   4.2170   24.302   4.0841   24.504   5.5242   24.058   6.0651   48.950   5.6427   48.378   6.2684 0.5721130 8.434036 
1 1 1   10    9   34 o   83.048   3.9345   70.561   6.5232   65.108   9.1342   76.237   9.3190   79.717   5.7291   86.379   5.3943 -6.661606 7.868958 
1 1 1   10    9   36 f   17.487   7.4338   0.0000   0.0000  ?   ?    0.4309   4.5470  ?   ?    17.487   7.4338      ?      ? 
1 1 1   10    9   37 o   56.594   3.7867   32.175   4.2253   28.133   5.4452   38.291   6.6984   52.287   5.2071   60.901   5.4994 -8.614380 7.573429 
1 1 1   10    9   38 o   21.250   5.0714   4.4435   2.6996   6.4728   3.6526   2.0003   4.0078   24.383   7.0759   18.116   7.2668 6.266497 10.14274 
1 1 1   10    9   39 o   59.751   3.6976   36.678   4.2846   35.455   5.3978   38.762   7.0446   58.671   4.6001   60.832   5.7903 -2.160759 7.395141 
1 1 1   10    9   40 o   47.786   4.8537   24.618   4.6274   22.882   6.5681   26.328   6.5205   45.970   7.1438   49.603   6.5727 -3.632473 9.707485 
1 1 1   10    9   41 o   36.783   4.6684   15.022   3.2320   15.851   4.1329   13.717   5.1855   38.855   5.3183   34.711   7.6742 4.144394 9.336899 
1 1 1   10    9   42 o   27.106   5.1001   8.6817   3.0041   11.908   4.0472   4.7230   4.4830   32.656   6.4257   21.556   7.9218 11.09971 10.20023 
1 1 1   10    9   43 o   34.041   6.4138   12.983   4.2067   12.983   4.2067  ?   ?    34.041   6.4138  ?   ?       ?      ? 
1 1 1   10    9   44 o   31.467   4.8962   11.695   3.0797   14.647   4.2050   8.2799   4.5230   36.699   5.7291   26.235   7.9416 10.46442 9.792450 
1 1 1   10    9   45 o   23.781   5.3491   6.6457   2.8267   6.4620   3.6543   6.9193   4.4601   23.462   7.1456   24.101   7.9619 -0.6393013 10.69816 
1 1 1   10    9   46 o   47.484   4.8327   27.435   3.9569   30.080   4.8318   22.051   6.8948   53.086   4.5509   41.882   8.5271 11.20404 9.665469 
1 1 1   10    9   47 o   20.147   5.0247   4.4705   2.5084   3.4867   3.2886   5.8393   3.8791   18.248   6.7719   22.046   7.4252 -3.798120 10.04945 
1 1 1   10    9   48 o   19.569   5.5667   3.7756   3.2776   4.8263   5.2060   3.0856   4.2186   20.851   8.3134   18.287   7.4055 2.563887 11.13347 
1 1 1   10    9   49 o   33.575   5.4631   13.648   3.4692   19.044   5.9930   10.928   4.2545   37.942   8.1326   29.208   7.2967 8.734432 10.92617 
1 1 1   10    9   50 o   21.653   5.4834   6.0209   2.8184   7.2420   5.2963   5.5385   3.3289   22.539   8.5416   20.767   6.8785 1.771755 10.96687 
1 1 1   10    9   51 o   24.677   4.8411   7.9150   2.4691   8.0433   3.3334   7.7591   3.6752   25.140   6.5607   24.214   7.1206 0.9255466 9.682290 
1 1 1   10   10    0 o  200.879   3.3176  404.454   18.827  404.454   18.827  404.454   18.827  200.879   4.6917  200.879   4.6917 -0.000000 0.000000 
1 1 1   10   10    1 o  192.205   3.2461  369.909   12.478  372.829   17.646  366.990   17.647  192.964   4.5724  191.445   4.6089 1.518997 6.492204 
1 1 1   10   10    2 o   86.440   2.4238   75.560   4.0733   78.368   5.2374   71.263   6.4799   88.502   2.9590   84.379   3.8398 4.122482 4.847587 
1 1 1   10   10    3 o   98.899   2.4085   97.057   4.6589   94.110   5.9514  101.723   7.4872   96.982   3.0683  100.815   3.7133 -3.833115 4.816990 
1 1 1   10   10    4 o  166.882   3.0277  278.938   10.092  260.722   14.204  297.504   14.340  161.372   4.4011  172.391   4.1592 -11.01868 6.055487 
1 1 1   10   10    5 o  425.441   5.5514  1817.16   47.227  1774.11   66.751  1860.31   66.826  420.377   7.9394  430.505   7.7614 -10.12799 11.10284 
1 1 1   10   10    6 o  213.020   3.0847  452.106   12.875  443.548   16.546  465.243   20.500  210.501   3.9301  215.538   4.7556 -5.036880 6.169403 
1 1 1   10   10    7 o  333.138   4.1740  1110.72   27.246  1103.81   35.118  1121.19   43.185  331.916   5.2902  334.360   6.4578 -2.444672 8.348009 
1 1 1   10   10    8 o  213.040   3.0851  453.855   12.857  451.330   16.521  457.733   20.474  212.322   3.8906  213.758   4.7890 -1.436569 6.170193 
1 1 1   10   10    9 o   34.518   4.1537   13.174   2.1005   13.742   2.3286   10.695   4.8657   37.054   3.1422   31.981   7.6903 5.073847 8.307459 
1 1 1   10   10   10 o   29.544   4.6157   10.145   2.0741   10.817   2.2651   6.6591   5.1606   32.870   3.4455   26.218   8.5643 6.652327 9.231371 
1 1 1   10   10   11 o   54.965   3.7725   30.256   4.1471   30.256   4.1471  ?   ?    54.965   3.7725  ?   ?       ?      ? 
1 1 1   10   10   12 o  138.720   3.8146  201.798   9.6469  216.677   11.730  170.702   16.958  147.076   3.9877  130.363   6.5041 16.71309 7.629220 
1 1 1   10   10   13 o  189.806   3.2606  361.191   12.373  370.938   17.455  351.346   17.542  192.387   4.5364  187.224   4.6847 5.163315 6.521141 
1 1 1   10   10   14 o  244.230   3.7925  598.535   18.519  609.009   26.036  587.809   26.348  246.404   5.2832  242.055   5.4425 4.349243 7.585021 
1 1 1   10   10   15 o  254.241   3.9293  648.968   19.972  663.525   28.104  634.113   28.389  257.138   5.4647  251.344   5.6474 5.793579 7.858545 
1 1 1   10   10   16 o   87.001   2.6533   75.742   4.6084   74.452   6.3069   77.220   6.7503   86.211   3.6578   87.792   3.8445 -1.580345 5.306592 
1 1 1   10   10   17 o   68.193   2.7645   46.592   3.7693   46.275   5.2621   46.926   5.4019   67.956   3.8717   68.430   3.9470 -0.4735413 5.528944 
1 1 1   10   10   18 o  187.963   3.2862  354.486   12.348  365.371   17.416  343.484   17.510  190.875   4.5621  185.050   4.7311 5.825119 6.572348 
1 1 1   10   10   19 o  250.149   3.8125  628.412   19.066  647.213   26.916  609.478   27.012  253.922   5.3001  246.376   5.4818 7.545990 7.625063 
1 1 1   10   10   20 o  140.680   2.9620  198.286   8.3312  191.425   11.642  205.488   11.927  138.185   4.2126  143.174   4.1652 -4.989792 5.924096 
1 1 1   10   10   21 o   74.925   3.0598   57.187   4.5128   64.751   6.1609   48.430   6.6288   80.378   3.8324   69.471   4.7709 10.90694 6.119556 
1 1 1   10   10   22 o   79.730   2.9802   63.815   4.7423   64.852   6.5308   62.659   6.8974   80.423   4.0602   79.036   4.3635 1.387733 5.960326 
1 1 1   10   10   23 o  189.235   4.0694  364.540   14.457  373.371   17.750  347.135   24.918  192.876   4.6014  185.595   6.7131 7.281158 8.138714 
1 1 1   10   10   24 o  295.752   4.2280  880.334   25.008  870.226   35.249  890.578   35.486  294.038   5.9940  297.466   5.9647 -3.427856 8.456096 
1 1 1   10   10   25 o  182.078   4.6683  334.208   16.980  312.378   23.637  357.487   24.409  175.911   6.7185  188.245   6.4834 -12.33397 9.336586 
1 1 1   10   10   26 o   54.241   4.5111   30.001   4.8416   27.293   7.1803   32.259   6.5562   51.927   6.9139   56.555   5.7963 -4.627689 9.022143 
1 1 1   10   10   27 o  127.758   3.4939  161.535   8.5050  155.501   10.446  173.399   14.647  124.398   4.1988  131.118   5.5855 -6.720139 6.987712 
1 1 1   10   10   28 o  170.933   3.8152  291.463   12.383  284.008   15.193  306.219   21.375  167.958   4.5228  173.908   6.1454 -5.949890 7.630301 
1 1 1   10   10   29 o  144.047   4.2175  210.359   12.138  197.487   16.998  223.749   17.337  139.510   6.0921  148.585   5.8341 -9.075806 8.435065 
1 1 1   10   10   30 o   33.147   5.3801   11.408   3.5369   7.7563   4.7186   16.090   5.3433   27.219   8.0860   39.075   7.0992 -11.85616 10.76019 
1 1 1   10   10   31 o   97.791   5.7111   97.385   11.170   97.385   11.170  ?   ?    97.791   5.7111  ?   ?       ?      ? 
1 1 1   10   10   32 o  122.550   4.0911  153.138   10.011  141.402   13.895  165.807   14.436  117.621   5.9067  127.480   5.6622 -9.858200 8.182276 
1 1 1   10   10   33 o  110.931   4.0984  126.000   9.0863  119.535   12.719  132.739   12.985  107.983   5.8894  113.879   5.7012 -5.895630 8.196881 
1 1 1   10   10   34 o   23.692   5.3770   5.7284   2.8476   5.3771   3.7063   6.2346   4.4488   22.812   7.2431   24.573   7.9491 -1.761261 10.75406 
1 1 1   10   10   35 o   98.650   6.1234  100.487   12.081  100.487   12.081  ?   ?    98.650   6.1234  ?   ?       ?      ? 
1 1 1   10   10   36 o   65.225   4.2301   43.662   5.4953   49.428   8.1524   38.861   7.4394   69.174   5.8927   61.276   6.0705 7.898331 8.460151 
1 1 1   10   10   37 o   47.023   3.9899   22.785   3.6361   22.355   4.5909   23.508   5.9558   46.631   4.9225   47.414   6.2807 -0.7822037 7.979891 
1 1 1   10   10   38 o   75.355   3.6776   58.065   5.2709   56.530   6.4845   61.056   9.0493   74.279   4.3649   76.431   5.9199 -2.151260 7.355150 
1 1 1   10   10   39 o   32.927   4.9258   11.988   3.0871   12.146   3.9688   11.746   4.9121   33.505   6.1526   32.348   7.6943 1.156765 9.851698 
1 1 1   10   10   40 o   46.465   4.8193   23.201   4.3217   28.821   6.4764   18.690   5.8027   52.009   6.2262   40.922   7.3578 11.08746 9.638590 
1 1 1   10   10   41 o   52.109   3.9430   28.814   4.0115   29.093   5.1693   28.391   6.3603   52.757   4.8991   51.462   6.1797 1.295231 7.886052 
1 1 1   10   10   42 o   51.294   4.7943   27.647   4.9184   27.647   4.9184  ?   ?    51.294   4.7943  ?   ?       ?      ? 
1 1 1   10   10   43 o   17.190   6.9644   1.9758   3.7333   1.9758   3.7333  ?   ?    17.190   6.9644  ?   ?       ?      ? 
1 1 1   10   10   44 o   60.627   4.1437   42.157   4.6557   47.978   5.9095   32.632   7.5591   67.566   4.3732   53.689   7.0397 13.87682 8.287474 
1 1 1   10   10   45 o   18.816   4.9878   2.8547   2.6795   0.3817   3.5757   6.0219   4.0465   14.962   6.4809   22.671   7.5837 -7.709301 9.975698 
1 1 1   10   10   46 o   14.936   4.6929  -0.1702   2.7865   0.7284   3.4774  -1.7824   4.6577   15.022   6.4468   14.849   6.8214 0.1736927 9.385774 
1 1 1   10   10   47 o   29.783   5.1815   10.783   3.0492   9.9513   4.0428   11.880   4.6440   28.602   7.0932   30.965   7.5552 -2.363466 10.36309 
1 1 1   10   10   48 o   19.831   5.6560   3.8081   3.2352   5.8802   5.8157   2.8794   3.8932   22.000   8.7820   17.663   7.1301 4.337187 11.31201 
1 1 1   10   10   49 f   17.175   5.3285   0.7970   3.4397   3.8921   5.6166  -1.0605   4.3512   19.844   8.3403   14.506   6.6342 5.338661 10.65706 
1 1 1   10   10   50 f   16.253   5.0379   1.5869   3.0501  -0.4445   5.6667   2.4154   3.6191   16.139   7.4574   16.368   6.7755 -0.2291508 10.07577 
1 1 1   10   10   51 o   15.727   4.3910   2.4844   2.0450   2.2339   2.9558   2.7144   2.8323   15.441   6.2211   16.013   6.1986 -0.5724907 8.782028 
1 1 1   10   11    0 o   7.9881   3.7138  -0.2105   2.0406  -0.2105   2.0406  -0.2105   2.0406   7.9881   5.2522   7.9881   5.2522 -0.000000 0.000000 
1 1 1   10   11    1 o   53.952   2.7935   29.106   3.0114   30.959   4.3286   27.369   4.1923   55.614   3.8916   52.289   4.0088 3.325108 5.587072 
1 1 1   10   11    2 o  317.259   4.3099  1009.54   27.317  953.143   38.584  1066.21   38.679  308.350   6.2566  326.168   5.9293 -17.81808 8.619803 
1 1 1   10   11    3 o  206.910   3.3905  428.921   14.024  442.598   19.788  415.118   19.879  210.231   4.7062  203.589   4.8821 6.642136 6.781078 
1 1 1   10   11    4 o  118.720   2.7756  141.082   6.5896  140.681   9.2374  141.498   9.4031  118.549   3.8960  118.891   3.9545 -0.3420410 5.551287 
1 1 1   10   11    5 o  171.688   3.0859  295.191   10.591  283.310   14.922  307.254   15.035  168.202   4.4356  175.174   4.2915 -6.971497 6.171870 
1 1 1   10   11    6 o  211.120   3.0404  440.559   12.613  417.286   16.200  476.385   20.100  204.154   3.9676  218.087   4.6082 -13.93268 6.080881 
1 1 1   10   11    7 o   65.352   3.3304   44.649   3.5805   46.181   4.0807   39.523   7.4639   67.931   3.0036   62.774   5.9451 5.157265 6.660723 
1 1 1   10   11    8 o  157.676   3.4702  247.559   9.3546  246.076   10.720  252.296   19.155  156.783   3.4187  158.569   6.0401 -1.786194 6.940475 
1 1 1   10   11    9 o  233.967   4.1129  545.617   16.596  542.098   19.096  556.480   33.549  232.634   4.1042  235.301   7.1289 -2.666656 8.225883 
1 1 1   10   11   10 o  192.376   3.9866  379.849   12.985  387.738   14.919  355.199   26.372  196.764   3.7911  187.987   7.0143 8.776276 7.973287 
1 1 1   10   11   11 o  101.649   3.0519  103.427   6.2044  103.427   6.2044  ?   ?   101.649   3.0519  ?   ?       ?      ? 
1 1 1   10   11   12 o  199.661   3.9401  398.514   14.832  395.655   18.135  404.291   25.779  198.691   4.5635  200.630   6.4244 -1.939423 7.880295 
1 1 1   10   11   13 o  170.619   3.1266  291.825   10.665  296.117   14.952  287.378   15.218  171.903   4.3488  169.335   4.4934 2.567520 6.253271 
1 1 1   10   11   14 o  134.688   3.5067  181.225   8.9348  184.098   15.430  179.775   10.959  135.426   5.6968  133.949   4.0908 1.477020 7.013420 
1 1 1   10   11   15 o   40.777   2.6892   15.752   2.0831   13.989   2.5194   19.561   3.7034   37.375   3.3704   44.179   4.1913 -6.804523 5.378391 
1 1 1   10   11   16 o   47.457   2.7449   22.392   2.4558   22.051   2.9963   23.090   4.2862   46.926   3.1926   47.988   4.4659 -1.061123 5.489715 
1 1 1   10   11   17 o  215.390   3.4823  465.728   14.991  484.196   21.158  447.112   21.242  219.695   4.8153  211.084   5.0317 8.611435 6.964542 
1 1 1   10   11   18 o  208.727   3.4302  437.017   14.318  427.723   20.153  446.488   20.345  206.482   4.8802  210.971   4.8218 -4.488708 6.860463 
1 1 1   10   11   19 o  206.549   3.4339  428.094   14.182  437.282   20.018  418.835   20.096  208.783   4.7939  204.315   4.9178 4.468140 6.867811 
1 1 1   10   11   20 o  165.945   3.1751  276.429   10.527  289.988   14.852  262.740   14.923  170.051   4.3670  161.839   4.6104 8.212280 6.350301 
1 1 1   10   11   21 o  212.610   3.4693  453.711   14.746  436.154   20.727  471.705   20.984  208.434   4.9721  216.785   4.8397 -8.350861 6.938646 
1 1 1   10   11   22 o  304.955   4.3298  936.010   26.402  954.208   37.236  917.610   37.442  307.961   6.0456  301.949   6.2000 6.011139 8.659694 
1 1 1   10   11   23 o   34.708   4.2784   12.680   2.8309   14.956   3.8384   9.9644   4.1919   38.588   4.9736   30.827   6.9629 7.760553 8.556771 
1 1 1   10   11   24 o   30.312   6.1242   9.9107   3.4745   10.674   3.8668   6.7121   7.9171   32.013   6.2628   28.610   10.526 3.402927 12.24839 
1 1 1   10   11   25 o  129.945   3.4740  166.478   8.6561  181.433   14.746  158.616   10.692  134.216   5.4934  125.673   4.2540 8.543716 6.947904 
1 1 1   10   11   26 o   83.375   3.9450   70.113   6.5735   73.338   9.3100   66.907   9.2826   85.302   5.4571   81.448   5.6985 3.854355 7.890028 
1 1 1   10   11   27 o  155.944   4.3015  245.835   13.413  239.147   18.898  252.624   19.040  153.789   6.1443  158.098   6.0216 -4.308578 8.603010 
1 1 1   10   11   28 o  140.463   4.1772  199.837   11.734  202.038   16.577  197.627   16.613  141.250   5.8679  139.676   5.9469 1.573929 8.354465 
1 1 1   10   11   29 o   78.484   4.0719   62.533   6.3713   56.510   8.9604   68.693   9.0613   74.609   6.0049   82.359   5.5011 -7.749718 8.143781 
1 1 1   10   11   30 o  118.684   4.0619  143.305   9.6388  140.653   13.710  145.897   13.554  117.568   5.8307  119.800   5.6569 -2.232391 8.123894 
1 1 1   10   11   31 o   72.939   4.0061   53.701   5.8439   53.701   5.8439  ?   ?    72.939   4.0061  ?   ?       ?      ? 
1 1 1   10   11   32 o   31.729   5.8618   10.613   3.5799   10.613   3.5799  ?   ?    31.729   5.8618  ?   ?       ?      ? 
1 1 1   10   11   33 o   36.272   4.5636   13.953   3.0371   14.297   3.7364   13.283   5.2138   37.473   4.9854   35.070   7.6455 2.403309 9.127289 
1 1 1   10   11   34 o   92.731   4.1300   88.572   7.6444   86.218   11.070   90.717   10.570   91.457   6.0518   94.006   5.6218 -2.548462 8.260033 
1 1 1   10   11   35 o   22.879   5.7597   4.8351   3.2722   5.6750   5.1997   4.2844   4.2105   24.242   8.5682   21.517   7.6996 2.724936 11.51947 
1 1 1   10   11   36 o  120.946   6.1126  151.737   14.786  151.737   14.786  ?   ?   120.946   6.1126  ?   ?       ?      ? 
1 1 1   10   11   37 f   31.009   5.1064   10.152   3.1193   7.3073   4.0554   14.273   4.8814   25.819   7.4440   36.198   6.9921 -10.37931 10.21285 
1 1 1   10   11   38 f   69.495   3.6747   51.219   4.8440   54.168   6.0825   46.105   8.0093   72.731   4.1815   66.259   6.0439 6.471947 7.349436 
1 1 1   10   11   39 o   46.275   4.2485   22.763   3.8638   23.919   5.1078   21.217   5.9077   47.911   5.3305   44.640   6.6171 3.270916 8.497072 
1 1 1   10   11   40 o   35.499   5.1934   13.573   3.7117   22.473   5.6760   6.9240   4.9060   45.944   6.1771   25.054   8.3503 20.89025 10.38674 
1 1 1   10   11   41 o   57.461   3.7588   34.201   4.2051   31.982   5.3009   37.969   6.9067   55.286   4.7940   59.636   5.7907 -4.350037 7.517604 
1 1 1   10   11   42 o   20.887   7.1437   4.7095   3.5905   4.7095   3.5905  ?   ?    20.887   7.1437  ?   ?       ?      ? 
1 1 1   10   11   43 o   32.093   5.0247   11.941   3.1321   11.959   4.2426   11.919   4.6433   32.305   6.7825   31.882   7.4155 0.4231777 10.04945 
1 1 1   10   11   44 o   61.338   4.1979   41.278   4.8288   41.556   5.9258   40.728   8.3310   62.612   4.7321   60.063   6.9352 2.549042 8.395823 
1 1 1   10   11   45 o   15.475   4.6114   0.4878   2.3833  -0.9312   2.9694   3.0571   3.9955   12.463   5.6230   18.486   7.3105 -6.023111 9.222872 
1 1 1   10   11   46 o   17.983   4.9995   3.0099   2.6062   3.1197   3.3511   2.8419   4.1460   17.775   6.7773   18.190   7.3518 -0.4149990 9.999045 
1 1 1   10   11   47 o   24.353   5.3549   6.5092   2.9035   3.9005   3.6127   11.268   4.8796   19.024   7.0902   29.683   8.0267 -10.65898 10.70974 
1 1 1   10   11   48 o   17.344   5.3047   0.7474   2.9245   5.6842   5.9906  -0.7974   3.3510   21.640   8.8017   13.048   5.9236 8.592389 10.60943 
1 1 1   10   11   49 o   28.508   6.0061   10.636   3.5476   13.953   6.0446   8.8925   4.3817   31.136   9.1242   25.879   7.8131 5.257137 12.01229 
1 1 1   10   11   50 o   15.980   4.6024   2.3663   2.3047   2.5084   3.0744   2.1840   3.4822   15.985   6.3838   15.974   6.6315 0.1085949E-01 9.204860 
1 1 1   10   11   51 o   11.712   5.4828  -1.7245   3.1975  -1.7245   3.1975  ?   ?    11.712   5.4828  ?   ?       ?      ? 
1 1 1   10   12    0 o   35.921   3.9038   13.559   3.7605   13.559   3.7605   13.559   3.7605   35.921   5.5208   35.921   5.5208 -0.000000 0.000000 
1 1 1   10   12    1 o  225.326   3.5168  508.796   15.838  531.161   22.434  486.576   22.362  230.271   4.8713  220.379   5.0736 9.892166 7.033515 
1 1 1   10   12    2 o  138.687   2.8984  192.696   8.0334  200.703   11.339  184.626   11.383  141.586   4.0042  135.789   4.1915 5.796585 5.796752 
1 1 1   10   12    3 o   44.871   3.2009   20.523   2.7958   25.948   3.9562   15.110   3.9515   50.910   3.8855   38.833   5.0878 12.07661 6.401726 
1 1 1   10   12    4 o   89.898   2.6956   80.841   4.8431   79.128   6.6987   82.716   7.0104   88.903   3.7674   90.893   3.8564 -1.990608 5.391227 
1 1 1   10   12    5 o  213.236   4.3029  461.992   17.140  473.040   20.943  439.577   29.830  217.275   4.8194  209.198   7.1296 8.077011 8.605708 
1 1 1   10   12    6 o  227.807   4.5867  537.294   19.330  567.468   23.641  476.445   33.572  237.942   4.9679  217.672   7.7117 20.26956 9.173324 
1 1 1   10   12    7 o  149.590   3.6296  223.079   10.210  220.649   12.440  228.097   17.873  148.413   4.1909  150.767   5.9272 -2.353180 7.259140 
1 1 1   10   12    8 o  119.394   3.3124  144.694   6.7199  146.372   7.7133  139.408   13.688  120.921   3.1894  117.867   5.8066 3.053909 6.624897 
1 1 1   10   12    9 o  140.138   3.4139  199.641   8.1197  202.186   9.3182  191.612   16.550  142.112   3.2785  138.165   5.9892 3.947235 6.827762 
1 1 1   10   12   10 o  125.495   2.5816  157.697   6.3090  157.652   8.0520  157.769   10.154  125.492   3.2082  125.498   4.0454 -0.6210327E-02 5.163109 
1 1 1   10   12   11 o  130.082   2.8275  169.236   7.3482  158.766   10.188  180.590   10.609  125.893   4.0462  134.272   3.9505 -8.379372 5.654930 
1 1 1   10   12   12 o  372.100   6.9919  1399.50   52.028  1370.43   73.377  1428.90   73.781  368.183   9.9647  376.018   9.8109 -7.834961 13.98386 
1 1 1   10   12   13 o   83.970   3.1926   69.397   5.2351   76.454   8.5303   65.133   6.6307   87.316   4.8848   80.625   4.1120 6.690254 6.385103 
1 1 1   10   12   14 o  150.790   3.0361  228.185   9.1451  237.892   12.823  218.137   13.046  154.068   4.1615  147.512   4.4220 6.556473 6.072232 
1 1 1   10   12   15 o  182.030   2.7369  335.989   9.2912  343.336   11.328  320.885   16.241  185.176   3.0587  178.884   4.5395 6.292435 5.473835 
1 1 1   10   12   16 o  102.564   2.3825  105.095   4.5458  104.644   5.4927  106.075   8.0986  102.245   2.6860  102.883   3.9358 -0.6385269 4.765007 
1 1 1   10   12   17 o  129.822   2.3675  168.645   5.7208  168.387   6.9206  169.204   10.166  129.701   2.6679  129.944   3.9117 -0.2424011 4.734906 
1 1 1   10   12   18 o  297.292   4.2480  888.166   25.257  878.877   35.647  897.531   35.791  295.727   6.0271  298.858   5.9879 -3.131409 8.495900 
1 1 1   10   12   19 o  187.083   3.2858  351.115   12.293  352.821   17.295  349.373   17.477  187.547   4.6108  186.620   4.6824 0.9276581 6.571526 
1 1 1   10   12   20 o  174.508   3.2145  305.538   11.218  307.779   15.792  303.255   15.938  175.159   4.5080  173.857   4.5837 1.301453 6.429007 
1 1 1   10   12   21 o  131.989   2.9447  174.891   7.7648  180.369   10.849  169.137   11.118  134.122   4.0444  129.857   4.2810 4.264053 5.889318 
1 1 1   10   12   22 o   59.052   3.9027   35.456   4.4708   33.336   7.1435   36.820   5.7323   57.544   6.2070   60.561   4.7326 -3.017281 7.805438 
1 1 1   10   12   23 o  131.454   3.6179  177.969   9.0438  158.686   14.897  189.223   11.381  125.566   5.9320  137.342   4.1433 -11.77630 7.235727 
1 1 1   10   12   24 o  112.819   6.4304   0.0000   0.0000  ?   ?   128.418   14.510  ?   ?   112.819   6.4304      ?      ? 
1 1 1   10   12   25 o  148.760   4.2663   0.0000   0.0000  ?   ?   222.330   12.693  ?   ?   148.760   4.2663      ?      ? 
1 1 1   10   12   26 o   71.093   4.0006   50.999   5.6836   48.370   8.0007   53.678   8.0754   69.229   5.7784   72.956   5.5344 -3.727310 8.001246 
1 1 1   10   12   27 o   23.119   5.1677   5.3510   2.6389   5.3681   3.3962   5.3250   4.1921   22.876   6.8730   23.362   7.7189 -0.4857578 10.33537 
1 1 1   10   12   28 o   21.156   4.8874   2.1508   2.6019  -1.0321   3.1607   8.8418   4.5826   13.416   5.9400   28.896   7.7628 -15.47975 9.774744 
1 1 1   10   12   29 o   62.201   3.5126   38.901   4.2176   38.254   5.2919   40.027   6.9830   61.586   4.2964   62.817   5.5582 -1.231567 7.025110 
1 1 1   10   12   30 o  100.571   3.9636  102.029   7.9725  102.029   7.9725  ?   ?   100.571   3.9636  ?   ?       ?      ? 
1 1 1   10   12   31 o   44.606   4.7432   20.174   4.2315   20.174   4.2315  ?   ?    44.606   4.7432  ?   ?       ?      ? 
1 1 1   10   12   32 o   83.425   4.0440   70.420   6.7475   70.420   6.7475  ?   ?    83.425   4.0440  ?   ?       ?      ? 
1 1 1   10   12   33 o   49.883   3.7484   23.156   3.5624   18.035   4.3172   34.082   6.3065   42.044   5.1341   57.722   5.4629 -15.67788 7.496816 
1 1 1   10   12   34 o   53.482   7.4423   29.966   7.9605   29.966   7.9605  ?   ?    53.482   7.4423  ?   ?       ?      ? 
1 1 1   10   12   35 o   66.195   6.3785   45.472   8.4444   45.472   8.4444  ?   ?    66.195   6.3785  ?   ?       ?      ? 
1 1 1   10   12   36 o   56.708   4.5378   32.880   5.1466   32.880   5.1466  ?   ?    56.708   4.5378  ?   ?       ?      ? 
1 1 1   10   12   37 o   32.663   4.9355   12.498   3.1060   15.324   3.9428   7.8765   5.0424   38.523   5.1175   26.803   8.4409 11.71998 9.871037 
1 1 1   10   12   38 o   69.119   3.6831   48.411   4.8231   45.984   5.8788   53.409   8.4356   66.903   4.3936   71.336   5.9126 -4.433517 7.366285 
1 1 1   10   12   39 o   63.188   3.7334   41.124   4.5936   39.165   5.8088   44.395   7.5052   61.481   4.7240   64.895   5.7825 -3.414074 7.466877 
1 1 1   10   12   40 o   90.606   3.6249   85.361   6.2128   84.281   7.6279   87.489   10.708   90.404   4.2188   90.808   5.8960 -0.4034500 7.249880 
1 1 1   10   12   41 o   53.322   6.3660   30.873   6.7890   30.873   6.7890  ?   ?    53.322   6.3660  ?   ?       ?      ? 
1 1 1   10   12   42 o   45.158   4.2788   21.339   3.6574   19.817   4.4417   24.542   6.4452   43.232   5.1371   47.085   6.8443 -3.852158 8.557678 
1 1 1   10   12   43 o   25.853   4.9679   7.1583   2.7338   4.1089   3.5030   11.909   4.3725   19.716   7.0262   31.989   7.0252 -12.27366 9.935870 
1 1 1   10   12   44 o   21.308   5.3202   4.5504   2.6807   3.4539   3.2413   6.9241   4.7690   18.460   6.7406   24.157   8.2329 -5.697577 10.64034 
1 1 1   10   12   45 o   30.917   5.4379   11.266   3.0391   10.770   3.5186   12.722   6.0305   30.755   5.9321   31.080   9.1154 -0.3246136 10.87571 
1 1 1   10   12   46 o   22.215   5.2044   6.0115   2.6943   6.5931   3.3741   4.9879   4.4761   23.428   6.8015   21.002   7.8792 2.425831 10.40875 
1 1 1   10   12   47 o   28.098   4.9964   8.9663   2.7713   6.4315   3.4516   13.565   4.6489   22.942   6.9362   33.254   7.1935 -10.31199 9.992841 
1 1 1   10   12   48 o   15.329   4.9168  -0.0000   2.8822  -0.0001   5.8375   0.0000   3.3143   16.996   7.7431   13.663   6.0618 3.332858 9.833649 
1 1 1   10   12   49 o   32.007   7.7729   0.0000   0.0000  ?   ?    13.665   4.9331  ?   ?    32.007   7.7729      ?      ? 
1 1 1   10   12   50 o   19.292   5.0860   3.9430   2.5288   2.3904   3.0726   7.2028   4.4522   15.841   6.3592   22.743   7.9392 -6.901557 10.17204 
1 1 1   10   13    0 o  264.277   3.8780  700.278   28.960  700.278   28.960  700.278   28.960  264.277   5.4843  264.277   5.4843 -0.000000 0.000000 
1 1 1   10   13    1 f  182.497   4.0370  341.053   13.733  354.486   16.820  314.188   23.786  188.106   4.4708  176.888   6.7233 11.21777 8.074100 
1 1 1   10   13    2 o  221.428   4.1975  481.963   17.635  461.788   21.537  523.019   30.722  214.641   5.0169  228.216   6.7310 -13.57440 8.394946 
1 1 1   10   13    3 o  231.473   4.5588  548.743   19.664  569.370   24.068  507.323   34.105  238.325   5.0494  224.621   7.5918 13.70358 9.117611 
1 1 1   10   13    4 o  171.461   3.8403  294.790   12.388  294.689   15.138  294.995   21.551  171.501   4.4135  171.421   6.2858 0.7937622E-01 7.680569 
1 1 1   10   13    5 o  215.211   4.2179  461.224   17.128  454.138   20.917  475.644   29.839  212.845   4.9136  217.576   6.8571 -4.730438 8.435806 
1 1 1   10   13    6 o  274.306   4.9886  762.617   25.634  774.766   31.336  738.042   44.568  277.890   5.6382  270.723   8.2314 7.166992 9.977186 
1 1 1   10   13    7 o   83.075   3.4439   70.711   5.3410   73.698   6.5554   64.813   9.2115   85.782   3.8210   80.368   5.7308 5.413521 6.887785 
1 1 1   10   13    8 o   42.920   3.2412   18.438   2.7804   19.220   4.0181   17.720   3.8514   43.792   4.5877   42.048   4.5798 1.743664 6.482407 
1 1 1   10   13    9 o  309.990   5.4041  969.815   31.533  958.153   54.599  975.652   38.627  308.261   8.8560  311.720   6.1958 -3.459442 10.80817 
1 1 1   10   13   10 o   83.249   3.3356   67.596   5.2181   74.896   9.3119   64.254   6.3002   86.407   5.3884   80.092   3.9331 6.315491 6.671158 
1 1 1   10   13   11 o   93.085   2.6711   86.796   4.9695   87.039   6.9090   86.535   7.1532   93.223   3.7057   92.947   3.8480 0.2757950 5.342190 
1 1 1   10   13   12 o  132.173   3.3521  174.676   8.3325  173.732   10.167  176.609   14.543  131.690   3.8601  132.656   5.4813 -0.9661560 6.704168 
1 1 1   10   13   13 o   61.968   3.1775   39.247   3.8245   34.977   5.9891   42.188   4.9697   59.044   5.0718   64.891   3.8292 -5.847679 6.354988 
1 1 1   10   13   14 o  194.494   3.0109  379.623   11.437  381.153   14.687  377.266   18.229  195.044   3.7651  193.943   4.6995 1.100845 6.021737 
1 1 1   10   13   15 o  294.040   3.6636  876.530   20.147  893.164   24.610  842.729   35.083  298.510   4.1222  289.569   6.0577 8.941162 7.327240 
1 1 1   10   13   16 o  150.498   2.9952  227.319   9.0035  234.129   12.540  220.074   12.935  152.838   4.1025  148.158   4.3651 4.680542 5.990402 
1 1 1   10   13   17 o  163.934   2.7992  270.714   8.8774  274.974   11.260  263.714   14.432  165.693   3.3977  162.174   4.4495 3.519089 5.598463 
1 1 1   10   13   18 o   63.465   3.5078   40.862   4.3394   38.323   6.8417   42.571   5.6127   61.770   5.5380   65.160   4.3069 -3.389507 7.015622 
1 1 1   10   13   19 o  245.239   4.6040  603.928   21.381  609.793   36.777  600.934   26.279  245.881   7.4786  244.596   5.3719 1.285706 9.207993 
1 1 1   10   13   20 o   62.062   3.7042   37.515   4.5087   44.775   7.3055   33.048   5.7303   66.752   5.4721   57.371   4.9940 9.380573 7.408392 
1 1 1   10   13   21 o  131.231   3.5730  172.719   8.9400  173.811   15.150  172.135   11.073  131.462   5.7621  130.999   4.2265 0.4634705 7.146039 
1 1 1   10   13   22 o  142.326   3.6648  203.882   9.9702  202.405   16.745  204.693   12.410  141.824   5.9033  142.828   4.3444 -1.004166 7.329554 
1 1 1   10   13   23 o   50.016   6.3211   25.216   6.3231   25.216   6.3231  ?   ?    50.016   6.3211  ?   ?       ?      ? 
1 1 1   10   13   24 o   66.770   4.1077   44.775   5.4739   48.796   8.0197   41.268   7.4899   69.569   5.7638   63.970   5.8542 5.598637 8.215445 
1 1 1   10   13   25 o   45.572   4.0800   20.467   3.4487   19.696   4.1264   22.253   6.2807   44.251   4.6624   46.893   6.6969 -2.641506 8.160041 
1 1 1   10   13   26 o  106.146   3.4617  115.133   6.9601  118.902   8.6434  108.182   11.738  108.783   3.9728  103.509   5.6701 5.274117 6.923358 
1 1 1   10   13   27 o   77.990   3.4645   60.494   5.1406   58.617   6.3123   64.189   8.8578   76.319   4.1355   79.660   5.5597 -3.341194 6.929092 
1 1 1   10   13   28 o  116.159   3.4032  133.596   7.5804  127.324   9.3653  145.514   12.908  112.424   4.1652  119.894   5.3833 -7.469330 6.806483 
1 1 1   10   13   29 o  123.961   3.5741  156.648   8.3511  158.622   10.265  152.785   14.360  125.402   4.0930  122.520   5.8603 2.881828 7.148122 
1 1 1   10   13   30 o   48.412   6.0662   23.942   5.8735   23.942   5.8735  ?   ?    48.412   6.0662  ?   ?       ?      ? 
1 1 1   10   13   31 o   18.922   6.6967   3.2529   3.1772   3.2529   3.1772  ?   ?    18.922   6.6967  ?   ?       ?      ? 
1 1 1   10   13   32 o   88.133   3.5917   81.057   5.9106   84.996   7.2782   73.428   10.129   91.670   3.9698   84.596   5.9869 7.073853 7.183426 
1 1 1   10   13   33 o   60.015   3.4796   35.483   4.0540   31.875   5.0572   41.972   6.7815   55.986   4.5165   64.044   5.2944 -8.058674 6.959111 
1 1 1   10   13   34 o   68.614   4.4197   48.518   5.9710   49.768   9.3419   47.654   7.7639   69.168   6.7531   68.061   5.7036 1.106377 8.839427 
1 1 1   10   13   35 o   71.708   6.3640   53.450   9.1270   53.450   9.1270  ?   ?    71.708   6.3640  ?   ?       ?      ? 
1 1 1   10   13   36 o   21.425   6.8450   4.8090   3.3063   4.8090   3.3063  ?   ?    21.425   6.8450  ?   ?       ?      ? 
1 1 1   10   13   37 o   24.126   6.9114   6.3612   3.5069   6.3612   3.5069  ?   ?    24.126   6.9114  ?   ?       ?      ? 
1 1 1   10   13   38 o   56.264   3.8475   33.449   4.1403   34.723   5.2181   31.283   6.8026   58.095   4.4910   54.433   6.2486 3.661846 7.695017 
1 1 1   10   13   39 o   85.525   3.4467   73.556   5.6634   67.494   6.9771   85.264   9.6969   80.891   4.3126   90.158   5.3777 -9.266632 6.893390 
1 1 1   10   13   40 o   15.522   6.2858   1.3967   3.0392   1.3967   3.0392  ?   ?    15.522   6.2858  ?   ?       ?      ? 
1 1 1   10   13   41 f   33.486   7.5900   13.033   4.9667   13.033   4.9667  ?   ?    33.486   7.5900  ?   ?       ?      ? 
1 1 1   10   13   42 o   16.346   4.6205   1.5950   2.4172   3.3086   3.1741  -0.7709   3.7297   18.348   6.6733   14.344   6.3924 4.003489 9.240947 
1 1 1   10   13   43 o   36.478   4.6598   14.954   3.2231   14.738   4.0994   15.303   5.2157   36.902   5.5545   36.054   7.4835 0.8486595 9.319553 
1 1 1   10   13   44 o   56.946   4.1150   34.416   4.2751   32.664   5.0565   38.806   8.0056   55.489   4.5563   58.404   6.8536 -2.915024 8.229980 
1 1 1   10   13   45 o   17.308   4.9357   1.9772   2.4056   1.1041   2.8324   4.2377   4.5573   14.387   5.9772   20.229   7.8562 -5.841780 9.871493 
1 1 1   10   13   46 o   19.637   5.0525   4.1523   2.4679   3.8150   3.0273   4.8206   4.2613   18.586   6.5410   20.687   7.7024 -2.101049 10.10503 
1 1 1   10   13   47 o   14.693   4.4839   0.7696   2.3876   1.2540   3.0476   0.0000   3.8416   14.718   6.1627   14.668   6.5148 0.4929352E-01 8.967755 
1 1 1   10   13   48 o   16.410   7.0192   0.0000   0.0000  ?   ?    1.6425   4.0987  ?   ?    16.410   7.0192      ?      ? 
1 1 1   10   13   49 o   19.710   5.7777   2.5180   3.6127   10.154   6.5428  -0.8316   4.3332   25.091   9.4981   14.329   6.5813 10.76224 11.55535 
1 1 1   10   13   50 o   15.158   6.3973   1.6393   3.3275   1.6393   3.3275  ?   ?    15.158   6.3973  ?   ?       ?      ? 
1 1 1   10   14    0 o  230.949   5.1522  536.416   33.582  536.416   33.582  536.416   33.582  230.949   7.2863  230.949   7.2863 -0.000000 0.000000 
1 1 1   10   14    1 o  116.158   4.0486  135.389   9.4053  136.030   13.260  134.740   13.342  116.437   5.6941  115.880   5.7570 0.5576248 8.097288 
1 1 1   10   14    2 o  175.572   4.5355  309.773   15.910  293.867   22.502  325.672   22.498  171.043   6.5780  180.100   6.2460 -9.057663 9.070990 
1 1 1   10   14    3 o  286.250   5.8643  825.284   33.572  829.694   47.394  820.842   47.562  287.027   8.2560  285.474   8.3304 1.553375 11.72851 
1 1 1   10   14    4 o  126.264   4.1695  160.199   10.511  163.813   14.541  156.245   15.210  127.773   5.6902  124.756   6.0960 3.017540 8.339004 
1 1 1   10   14    5 o  140.926   4.1888  199.257   11.804  194.252   16.514  204.485   16.878  139.117   5.9353  142.736   5.9124 -3.619110 8.377605 
1 1 1   10   14    6 o   58.756   3.5785   34.329   4.0283   35.608   6.8043   33.638   4.9985   59.570   5.7112   57.942   4.3134 1.628410 7.156991 
1 1 1   10   14    7 o  272.106   5.7194   0.0000   0.0000  ?   ?   742.988   31.126  ?   ?   272.106   5.7194      ?      ? 
1 1 1   10   14    8 o  115.376   4.0440   0.0000   0.0000  ?   ?   133.350   9.3317  ?   ?   115.376   4.0440      ?      ? 
1 1 1   10   14    9 o   86.984   3.9976   0.0000   0.0000  ?   ?    75.797   6.9546  ?   ?    86.984   3.9976      ?      ? 
1 1 1   10   14   10 o  280.860   8.2666   0.0000   0.0000  ?   ?   795.078   46.435  ?   ?   280.860   8.2666      ?      ? 
1 1 1   10   14   11 o  191.725   4.6919   0.0000   0.0000  ?   ?   368.582   17.991  ?   ?   191.725   4.6919      ?      ? 
1 1 1   10   14   12 o   83.698   3.3203   68.859   5.3537   75.356   9.0301   65.338   6.6481   86.654   5.2104   80.742   4.1169 5.911720 6.640587 
1 1 1   10   14   13 o  187.746   3.6393  350.417   11.844  347.105   13.654  360.487   23.809  186.137   3.6677  189.355   6.2869 -3.217819 7.278542 
1 1 1   10   14   14 o  229.210   3.3182  527.152   14.843  527.843   19.024  526.078   23.731  229.478   4.1450  228.943   5.1826 0.5355377 6.636315 
1 1 1   10   14   15 o  188.501   2.9359  357.380   10.749  361.386   13.700  350.965   17.337  189.934   3.6064  187.069   4.6338 2.865662 5.871838 
1 1 1   10   14   16 o  163.056   2.7201  264.811   8.6243  259.761   10.930  273.142   14.038  161.045   3.3936  165.067   4.2521 -4.022247 5.440299 
1 1 1   10   14   17 o  237.539   3.3409  563.479   15.498  554.427   19.802  577.787   24.896  235.166   4.2103  239.913   5.1885 -4.746521 6.681841 
1 1 1   10   14   18 o  229.617   3.2441  528.812   14.498  528.378   18.484  529.505   23.371  229.580   4.0257  229.654   5.0883 -0.7470703E-01 6.488196 
1 1 1   10   14   19 o   95.890   3.4576   93.736   6.3231   97.367   7.9239   87.369   10.491   98.547   4.0204   93.234   5.6264 5.313019 6.915220 
1 1 1   10   14   20 o   22.745   5.4570   4.3209   2.8522   3.0909   3.4916   6.7879   4.9450   19.316   7.0017   26.174   8.3720 -6.857855 10.91392 
1 1 1   10   14   21 o   26.069   5.5024   7.1673   3.1514   8.7634   3.9340   4.3087   5.2647   28.904   6.8925   23.234   8.5791 5.670288 11.00485 
1 1 1   10   14   22 o   52.437   3.8818   27.805   3.9634   28.337   5.0842   26.980   6.3277   53.116   4.7859   51.757   6.1129 1.359428 7.763573 
1 1 1   10   14   23 o  150.665   6.2771  229.104   18.915  229.104   18.915  ?   ?   150.665   6.2771  ?   ?       ?      ? 
1 1 1   10   14   24 o  143.675   3.5875  204.418   9.8602  196.614   12.166  219.356   16.832  139.872   4.3490  147.478   5.7067 -7.605576 7.174963 
1 1 1   10   14   25 o   22.036   4.9417   4.7860   2.4458   4.1088   3.3179   5.5920   3.6195   20.666   6.8670   23.406   7.1081 -2.740692 9.883419 
1 1 1   10   14   26 o   63.511   3.6211   39.755   4.4123   37.523   5.4452   44.021   7.5293   61.045   4.4600   65.976   5.7061 -4.930637 7.242288 
1 1 1   10   14   27 o   99.845   3.4191  101.006   6.5166  101.923   8.1106   99.335   10.946  100.629   4.0300   99.061   5.5246 1.567978 6.838285 
1 1 1   10   14   28 o   66.131   3.4317   43.981   4.3557   43.362   5.4262   45.103   7.3036   65.582   4.1370   66.681   5.4765 -1.099380 6.863473 
1 1 1   10   14   29 o  117.530   4.0974  139.437   9.6314  139.437   9.6314  ?   ?   117.530   4.0974  ?   ?       ?      ? 
1 1 1   10   14   30 o   38.666   4.9282   15.177   3.8111   15.177   3.8111  ?   ?    38.666   4.9282  ?   ?       ?      ? 
1 1 1   10   14   31 o   99.434   4.0860  100.064   8.1258  100.064   8.1258  ?   ?    99.434   4.0860  ?   ?       ?      ? 
1 1 1   10   14   32 o   57.390   3.6670   32.525   4.0460   29.906   4.9883   37.561   6.9175   54.247   4.5977   60.532   5.7140 -6.284603 7.334047 
1 1 1   10   14   33 o   94.283   4.1865   92.234   7.8287   84.285   11.490   99.122   10.696   90.248   6.3655   98.318   5.4395 -8.069466 8.373050 
1 1 1   10   14   34 o   58.858   4.3861   35.383   5.0983   38.916   7.9945   32.962   6.6189   61.189   6.5326   56.526   5.8548 4.663593 8.772275 
1 1 1   10   14   35 o   16.479   4.3560   0.9488   2.4618   4.5853   2.9752  -6.9458   4.3837   20.901   6.4643   12.057   5.8406 8.844144 8.712024 
1 1 1   10   14   36 o   42.137   4.9995   18.304   4.2133   18.304   4.2133  ?   ?    42.137   4.9995  ?   ?       ?      ? 
1 1 1   10   14   37 o   62.758   4.2913   40.409   5.3863   40.409   5.3863  ?   ?    62.758   4.2913  ?   ?       ?      ? 
1 1 1   10   14   38 o   14.731   6.1931   0.5941   3.0983   0.5941   3.0983  ?   ?    14.731   6.1931  ?   ?       ?      ? 
1 1 1   10   14   39 o   24.076   6.9397   6.4503   3.5250   6.4503   3.5250  ?   ?    24.076   6.9397  ?   ?       ?      ? 
1 1 1   10   14   40 o   51.105   4.6461   27.280   4.7487   27.280   4.7487  ?   ?    51.105   4.6461  ?   ?       ?      ? 
1 1 1   10   14   41 o   52.167   4.4719   29.647   4.6585   27.510   6.4615   31.960   6.7226   50.128   6.4450   54.205   6.2010 -4.077274 8.943750 
1 1 1   10   14   42 o   20.272   5.2392   4.2676   2.7841   4.8905   3.6942   3.4486   4.2358   21.074   7.2438   19.469   7.5713 1.604685 10.47844 
1 1 1   10   14   43 o   45.967   4.1906   22.330   3.6711   20.577   4.4870   25.879   6.3845   43.840   5.1175   48.095   6.6375 -4.254585 8.381200 
1 1 1   10   14   44 o   19.886   5.3982   3.8078   2.9114   3.1006   3.6189   5.1051   4.9017   18.150   7.0106   21.623   8.2105 -3.472847 10.79637 
1 1 1   10   14   45 o   23.913   5.5929   7.0846   3.0786   7.1100   3.9343   7.0444   4.9445   24.061   7.4319   23.766   8.3599 0.2952232 11.18575 
1 1 1   10   14   46 o   27.563   4.6979   7.7227   3.0387   1.7650   3.8977   16.955   4.8520   16.636   6.9679   38.489   6.3031 -21.85258 9.395779 
1 1 1   10   14   47 o   15.553   4.7162   1.2342   2.6307   2.3111   3.1792  -1.1048   4.6853   16.144   6.4737   14.962   6.8602 1.182044 9.432455 
1 1 1   10   14   48 o   18.673   5.6710   2.7647   3.8009   1.9411   5.9002   3.3490   4.9694   18.457   8.1510   18.890   7.8869 -0.4337215 11.34206 
1 1 1   10   14   49 o   15.166   7.0977  -1.4979   5.3454  -1.4979   5.3454  ?   ?    15.166   7.0977  ?   ?       ?      ? 
1 1 1   10   14   50 o   9.9604   4.7882  -3.0567   2.7827  -3.0567   2.7827  ?   ?    9.9604   4.7882  ?   ?       ?      ? 
1 1 1   10   15    0 o   79.173   4.1554   63.826   9.2034   63.826   9.2034   63.826   9.2034   79.173   5.8767   79.173   5.8767 -0.000000 0.000000 
1 1 1   10   15    1 o  192.780   3.8938  363.973   14.206  399.909   24.946  346.726   17.282  199.566   6.2500  185.994   4.6458 13.57198 7.787558 
1 1 1   10   15    2 f  228.967   4.5823  540.025   19.509  488.838   33.767  565.671   23.901  220.414   7.6599  237.521   5.0315 -17.10689 9.164611 
1 1 1   10   15    3 o  124.759   4.0459   0.0000   0.0000  ?   ?   155.919   10.095  ?   ?   124.759   4.0459      ?      ? 
1 1 1   10   15    4 o  104.508   3.8529   0.0000   0.0000  ?   ?   109.391   8.0532  ?   ?   104.508   3.8529      ?      ? 
1 1 1   10   15    5 f  168.554   4.4418   0.0000   0.0000  ?   ?   284.704   14.974  ?   ?   168.554   4.4418      ?      ? 
1 1 1   10   15    6 o  234.654   5.1829   0.0000   0.0000  ?   ?   552.235   24.324  ?   ?   234.654   5.1829      ?      ? 
1 1 1   10   15    7 o  167.241   4.4164   0.0000   0.0000  ?   ?   280.303   14.772  ?   ?   167.241   4.4164      ?      ? 
1 1 1   10   15    8 o  204.200   4.8176   0.0000   0.0000  ?   ?   418.101   19.675  ?   ?   204.200   4.8176      ?      ? 
1 1 1   10   15    9 o  162.939   6.3092   0.0000   0.0000  ?   ?   266.779   20.560  ?   ?   162.939   6.3092      ?      ? 
1 1 1   10   15   10 o  135.120   3.5835  182.083   9.1860  186.618   15.803  179.769   11.289  136.314   5.7967  133.925   4.2147 2.389175 7.166927 
1 1 1   10   15   11 o  132.238   3.4916  173.566   8.8301  181.791   15.007  169.211   10.921  134.549   5.5769  129.927   4.2026 4.621780 6.983117 
1 1 1   10   15   12 o  437.551   5.7454  1931.91   50.277  1941.75   71.016  1922.03   71.190  438.683   8.0942  436.419   8.1562 2.263977 11.49087 
1 1 1   10   15   13 o  220.956   4.0435  490.809   15.517  491.235   17.950  489.550   30.862  221.390   4.0540  220.521   6.9975 0.8684540 8.087055 
1 1 1   10   15   14 o  103.218   3.4337  108.389   6.6265  111.297   8.1093  102.544   11.496  105.392   3.8472  101.043   5.6886 4.348602 6.867387 
1 1 1   10   15   15 o  125.733   3.0417  153.169   6.2150  149.536   6.9478  167.715   13.904  122.217   2.8424  129.250   5.3786 -7.032066 6.083487 
1 1 1   10   15   16 o  142.653   3.1737  200.113   7.2977  197.444   8.1545  210.848   16.355  140.430   2.9034  144.876   5.6443 -4.445847 6.347306 
1 1 1   10   15   17 o  132.466   3.2403  179.385   6.7283  181.496   7.4975  170.651   15.249  134.640   2.7843  130.291   5.8520 4.349228 6.480621 
1 1 1   10   15   18 f  132.717   3.2419  181.499   6.7610  184.576   7.5501  169.047   15.190  135.774   2.7804  129.661   5.8575 6.113785 6.483854 
1 1 1   10   15   19 o   27.270   4.9830   7.9869   2.7207   8.9800   3.4575   6.3722   4.4089   29.331   6.0965   25.208   7.8839 4.123598 9.966101 
1 1 1   10   15   20 o  111.579   3.4941  127.610   7.3725  133.525   9.1742  116.824   12.388  115.391   3.9753  107.768   5.7474 7.622475 6.988235 
1 1 1   10   15   21 o  119.443   2.9131  142.932   6.9543  137.035   9.6379  149.338   10.045  116.875   4.1232  122.010   4.1163 -5.134575 5.826171 
1 1 1   10   15   22 o  171.653   3.9832  290.614   12.663  280.966   15.145  313.020   23.081  167.234   4.5282  176.072   6.5543 -8.838409 7.966449 
1 1 1   10   15   23 o  141.045   3.6989  198.302   9.8820  206.698   17.119  194.105   12.102  143.109   5.9810  138.981   4.3538 4.127792 7.397817 
1 1 1   10   15   24 o   57.045   3.2650   32.648   3.7181   30.014   5.1258   35.572   5.4014   54.619   4.6924   59.472   4.5412 -4.853527 6.529981 
1 1 1   10   15   25 o  102.574   2.9206  105.558   5.9751   95.033   8.2550  117.141   8.6598   97.199   4.2464  107.949   4.0111 -10.74937 5.841285 
1 1 1   10   15   26 o  116.247   2.8983  136.052   6.7365  138.248   9.4667  133.799   9.5881  117.208   4.0384  115.285   4.1584 1.923225 5.796668 
1 1 1   10   15   27 o   40.716   4.0705   16.391   3.2670   14.331   4.2080   19.517   5.1836   37.594   5.5966   43.837   5.9123 -6.243107 8.141079 
1 1 1   10   15   28 o  130.030   3.5772  172.274   8.8087  174.192   10.876  168.618   15.018  131.379   4.1392  128.682   5.8353 2.696808 7.154322 
1 1 1   10   15   29 o   19.436   6.8501   3.4435   3.3213   3.4435   3.3213  ?   ?    19.436   6.8501  ?   ?       ?      ? 
1 1 1   10   15   30 o   96.622   4.1073   94.455   7.9372   94.455   7.9372  ?   ?    96.622   4.1073  ?   ?       ?      ? 
1 1 1   10   15   31 o   46.531   4.0654   20.573   3.6263   14.469   4.5278   31.493   6.0562   37.544   6.0300   55.519   5.4542 -17.97508 8.130714 
1 1 1   10   15   32 o   74.361   3.5387   56.925   5.0870   58.412   6.4709   54.520   8.2307   75.852   4.2655   72.871   5.6475 2.981430 7.077321 
1 1 1   10   15   33 o   20.194   5.5635   2.9101   3.0352   2.9686   5.5351   2.8849   3.6295   21.510   8.5735   18.878   7.0926 2.632349 11.12697 
1 1 1   10   15   34 o   30.500   6.1062   10.428   3.8939   8.8081   6.1909   11.489   5.0086   28.669   9.3804   32.331   7.8200 -3.661184 12.21241 
1 1 1   10   15   35 o   70.641   3.5759   51.674   4.9023   52.523   6.2580   50.324   7.8869   71.663   4.3663   69.620   5.6643 2.043106 7.151830 
1 1 1   10   15   36 o   56.189   3.7731   32.887   4.1336   33.400   5.3181   32.103   6.5702   56.984   4.6663   55.394   5.9304 1.589039 7.546113 
1 1 1   10   15   37 o   43.935   5.2905   20.072   4.6488   20.072   4.6488  ?   ?    43.935   5.2905  ?   ?       ?      ? 
1 1 1   10   15   38 o   43.028   5.4706   19.450   4.7078   19.450   4.7078  ?   ?    43.028   5.4706  ?   ?       ?      ? 
1 1 1   10   15   39 o   38.118   5.8522   15.457   4.4615   15.457   4.4615  ?   ?    38.118   5.8522  ?   ?       ?      ? 
1 1 1   10   15   40 o   20.984   7.3982   4.6392   3.8744   4.6392   3.8744  ?   ?    20.984   7.3982  ?   ?       ?      ? 
1 1 1   10   15   41 o   35.943   8.3022   15.408   5.8522   15.408   5.8522  ?   ?    35.943   8.3022  ?   ?       ?      ? 
1 1 1   10   15   42 o   32.319   5.9868   11.849   3.9572   18.890   6.5057   7.7142   4.9855   39.308   8.5152   25.330   8.4178 13.97822 11.97364 
1 1 1   10   15   43 o   28.768   5.8365   10.258   3.5225   9.9459   5.3643   10.494   4.6706   28.147   8.6748   29.389   7.8106 -1.242451 11.67294 
1 1 1   10   15   44 o   20.088   5.0939   4.2034   2.9183   0.0000   4.6546   6.9260   3.7460   16.201   7.1863   23.975   7.2214 -7.773695 10.18778 
1 1 1   10   15   45 o   28.130   5.4597   10.121   3.1338   10.774   3.8857   8.9074   5.3003   30.140   6.6258   26.120   8.6794 4.019289 10.91942 
1 1 1   10   15   46 o   50.258   3.9775   27.353   3.8643   24.573   4.7953   32.502   6.5262   47.262   5.0731   53.254   6.1274 -5.992065 7.955016 
1 1 1   10   15   47 f   30.578   5.1529   12.288   3.1127   13.770   4.0541   10.161   4.8584   33.932   6.2045   27.223   8.2288 6.709614 10.30578 
1 1 1   10   15   48 o   29.572   6.5429   12.635   4.3280   18.008   6.8764   9.1109   5.5695   34.300   9.6310   24.844   8.8590 9.455738 13.08574 
1 1 1   10   15   49 o   18.325   6.7214   4.0361   3.2259   4.0361   3.2259  ?   ?    18.325   6.7214  ?   ?       ?      ? 
1 1 1   10   16    0 o  114.180   3.9583  131.529   12.718  131.529   12.718  131.529   12.718  114.180   5.5979  114.180   5.5979 -0.000000 0.000000 
1 1 1   10   16    1 o  153.369   4.2282  236.141   12.969  237.954   18.358  234.335   18.324  153.958   5.9620  152.779   5.9970 1.179016 8.456339 
1 1 1   10   16    2 o  151.494   4.2352  230.449   12.830  235.414   18.125  225.463   18.163  153.137   5.9180  149.852   6.0602 3.285416 8.470420 
1 1 1   10   16    3 o  177.578   4.4848  316.880   15.917  303.138   22.494  330.661   22.527  173.704   6.4747  181.452   6.2073 -7.748459 8.969535 
1 1 1   10   16    4 o  229.902   5.1076  532.467   23.431  491.037   33.135  573.907   33.139  220.891   7.5003  238.914   6.9353 -18.02267 10.21527 
1 1 1   10   16    5 o  175.051   4.3806  308.076   15.279  342.823   21.818  274.636   21.404  184.782   5.9037  165.320   6.4735 19.46155 8.761275 
1 1 1   10   16    6 o  242.696   5.2918  594.080   25.616  544.608   36.265  643.345   36.189  232.524   7.7981  252.869   7.1556 -20.34511 10.58362 
1 1 1   10   16    7 o   79.754   3.4309   64.301   5.2170   65.525   6.4992   62.084   8.7482   80.866   4.0185   78.643   5.5620 2.223824 6.861800 
1 1 1   10   16    8 o  176.438   3.8357  309.507   12.856  303.166   15.792  321.964   22.134  173.885   4.5411  178.992   6.1830 -5.106842 7.671428 
1 1 1   10   16    9 o  250.969   4.7316  647.553   22.188  675.248   27.265  593.255   38.177  259.375   5.2559  242.563   7.8694 16.81221 9.463203 
1 1 1   10   16   10 o  159.913   3.5795  261.100   9.9077  265.753   11.492  247.629   19.553  162.880   3.5278  156.945   6.2294 5.935089 7.158949 
1 1 1   10   16   11 o   36.197   4.5152   13.126   3.1291   12.148   3.9839   14.699   5.0557   34.776   5.7278   37.618   6.9814 -2.841557 9.030404 
1 1 1   10   16   12 o  120.551   3.4616  144.958   7.9544  143.063   9.8262  148.561   13.548  119.472   4.1123  121.630   5.5695 -2.157738 6.923170 
1 1 1   10   16   13 o  123.631   3.1961  149.657   6.9967  145.681   8.1253  161.060   13.761  120.606   3.3685  126.657   5.4325 -6.050903 6.392159 
1 1 1   10   16   14 o  258.922   4.7718  678.202   23.228  685.313   28.451  663.989   40.223  261.251   5.4451  256.594   7.8379 4.657043 9.543681 
1 1 1   10   16   15 o  251.002   4.3048  623.328   18.879  612.948   21.816  654.277   37.672  247.227   4.4122  254.776   7.3931 -7.548309 8.609664 
1 1 1   10   16   16 o  103.285   2.9973  106.255   5.0051  105.756   5.6102  108.202   11.079  102.778   2.7293  103.791   5.3373 -1.012634 5.994649 
1 1 1   10   16   17 o   93.583   2.5150   89.617   4.2454   92.219   5.0565   83.402   7.8151   95.977   2.6342   91.190   4.2851 4.787247 5.030003 
1 1 1   10   16   18 o  250.572   3.2470  631.421   15.214  633.837   18.508  626.388   26.718  251.472   3.6799  249.671   5.3506 1.800934 6.493916 
1 1 1   10   16   19 o   34.649   3.9029   13.064   2.2719   13.973   2.6737   10.703   4.3093   37.338   3.5804   31.961   6.9362 5.377098 7.805777 
1 1 1   10   16   20 o  171.507   3.2101  295.190   11.008  284.963   15.434  305.779   15.704  168.478   4.5803  174.536   4.4988 -6.057098 6.420138 
1 1 1   10   16   21 f  111.549   3.8165  121.667   7.6324  117.423   8.9150  133.316   14.769  108.159   4.1213  114.939   6.4249 -6.780350 7.633095 
1 1 1   10   16   22 o  102.565   4.5149  105.746   9.2307   99.855   12.449  112.938   13.757   99.429   6.2604  105.701   6.5073 -6.271042 9.029869 
1 1 1   10   16   23 o  130.035   3.0025  169.310   7.7944  157.990   10.665  182.290   11.420  125.385   4.2528  134.685   4.2394 -9.299934 6.004914 
1 1 1   10   16   24 o   58.721   3.2087   34.531   3.7171   27.277   5.0627   43.014   5.4749   52.035   4.8647   65.406   4.1853 -13.37098 6.417339 
1 1 1   10   16   25 o   22.984   4.9700   5.4891   2.5547   6.7402   3.2922   3.5957   4.0501   25.282   6.4810   20.686   7.5367 4.595856 9.940030 
1 1 1   10   16   26 o  146.443   3.0643  216.180   8.9745  217.531   12.648  214.809   12.737  146.912   4.3045  145.974   4.3626 0.9375153 6.128673 
1 1 1   10   16   27 o  137.864   3.6559  194.430   9.5259  198.266   11.765  187.125   16.233  140.175   4.1964  135.553   5.9877 4.622650 7.311765 
1 1 1   10   16   28 o   19.348   6.9295   3.3062   3.4110   3.3062   3.4110  ?   ?    19.348   6.9295  ?   ?       ?      ? 
1 1 1   10   16   29 o   71.086   4.1307   51.097   5.8727   51.097   5.8727  ?   ?    71.086   4.1307  ?   ?       ?      ? 
1 1 1   10   16   30 o   57.291   3.5800   32.988   4.0069   31.455   5.0938   35.475   6.4896   55.664   4.5754   58.917   5.5074 -3.252289 7.160076 
1 1 1   10   16   31 o   94.659   3.5384   93.156   6.3912   97.953   8.0539   84.997   10.503   98.319   4.0958   90.999   5.7711 7.319839 7.076786 
1 1 1   10   16   32 o  116.089   4.2232  138.923   9.7749  138.906   14.393  138.938   13.317  115.943   6.2068  116.235   5.7287 -0.2910309 8.446438 
1 1 1   10   16   33 o   49.300   4.7708   25.203   4.5843   25.938   7.3926   24.744   5.8435   49.663   7.4428   48.936   5.9705 0.7265663 9.541616 
1 1 1   10   16   34 o   58.602   3.7041   34.914   4.2707   32.972   5.5012   37.861   6.7754   56.699   4.8513   60.506   5.5989 -3.807785 7.408299 
1 1 1   10   16   35 o   59.811   3.8287   37.548   4.4139   39.057   5.6199   35.119   7.1310   61.707   4.5537   57.916   6.1563 3.790791 7.657454 
1 1 1   10   16   36 o   34.590   4.7499   12.700   3.2084   10.390   4.2642   15.713   4.8709   30.611   7.0974   38.568   6.3146 -7.957201 9.499871 
1 1 1   10   16   37 o   61.699   4.3833   40.692   5.3461   37.151   7.9409   43.628   7.2300   58.905   6.7405   64.493   5.6053 -5.588299 8.766601 
1 1 1   10   16   38 o   34.449   6.6656   13.107   4.4285   13.107   4.4285  ?   ?    34.449   6.6656  ?   ?       ?      ? 
1 1 1   10   16   39 o   23.614   8.5636   5.9337   5.2236   5.9337   5.2236  ?   ?    23.614   8.5636  ?   ?       ?      ? 
1 1 1   10   16   40 o   56.036   6.7412   34.649   7.5549   34.649   7.5549  ?   ?    56.036   6.7412  ?   ?       ?      ? 
1 1 1   10   16   41 o   20.022   8.1385   3.1224   5.1187   3.1224   5.1187  ?   ?    20.022   8.1385  ?   ?       ?      ? 
1 1 1   10   16   42 o   21.075   7.5071   4.8377   3.9985   4.8377   3.9985  ?   ?    21.075   7.5071  ?   ?       ?      ? 
1 1 1   10   16   43 o   34.948   6.8295   14.246   4.6033   14.246   4.6033  ?   ?    34.948   6.8295  ?   ?       ?      ? 
1 1 1   10   16   44 o   17.006   4.9879   1.7843   2.7551   0.8272   3.5879   3.1596   4.3009   15.282   6.5531   18.730   7.5216 -3.447186 9.975879 
1 1 1   10   16   45 o   22.809   5.4343   6.4372   3.0959   8.2953   4.0230   3.7390   4.8479   25.879   7.3990   19.739   7.9613 6.139706 10.86864 
1 1 1   10   16   46 o   27.462   5.3312   10.036   3.0543   11.188   3.8477   8.0723   5.0220   30.431   6.5113   24.494   8.4433 5.936541 10.66237 
1 1 1   10   16   47 o   20.162   5.7295   2.7165   3.3562   9.5079   6.2790  -0.0000   3.9711   25.566   9.3773   14.759   6.5860 10.80717 11.45901 
1 1 1   10   16   48 o   21.273   8.6684   6.1763   5.8213   6.1763   5.8213  ?   ?    21.273   8.6684  ?   ?       ?      ? 
1 1 1   10   16   49 f   21.508   5.2692   6.2776   2.7752   6.7565   3.5972   5.5735   4.3620   22.519   7.1342   20.498   7.7564 2.021004 10.53846 
1 1 1   10   17    0 o   16.492   6.2703   3.9353   3.9882   3.9353   3.9882   3.9353   3.9882   16.492   8.8676   16.492   8.8676 -0.000000 0.000000 
1 1 1   10   17    1 o   88.977   3.8624   79.462   6.8714   81.885   9.7446   77.066   9.6908   90.331   5.3938   87.624   5.5298 2.706604 7.724751 
1 1 1   10   17    2 o  127.492   3.5583  166.446   8.5193  173.573   10.516  152.839   14.531  131.618   3.9950  123.365   5.8894 8.252792 7.116550 
1 1 1   10   17    3 o   54.094   3.7380   29.396   3.8278   29.466   4.7108   29.261   6.5673   54.219   4.3442   53.969   6.0843 0.2505989 7.476030 
1 1 1   10   17    4 o  101.487   3.4981  105.466   6.6903  110.187   8.2915   96.659   11.326  104.866   3.9534   98.108   5.7720 6.757942 6.996128 
1 1 1   10   17    5 o  172.268   3.8624  302.404   12.528  311.871   15.455  284.257   21.397  176.379   4.3811  168.157   6.3622 8.221313 7.724760 
1 1 1   10   17    6 o  129.648   3.5219  168.871   8.6438  169.357   10.639  167.925   14.827  129.993   4.0921  129.303   5.7333 0.6892548 7.043827 
1 1 1   10   17    7 o   59.323   3.5432   35.071   4.0296   34.481   5.0077   36.155   6.7871   58.648   4.2693   59.998   5.6560 -1.350414 7.086428 
1 1 1   10   17    8 o  239.362   4.4827  571.983   20.353  563.290   24.995  589.087   35.060  236.885   5.2759  241.840   7.2486 -4.954910 8.965333 
1 1 1   10   17    9 o  124.976   3.5395  159.549   8.3410  165.695   10.325  147.998   14.153  128.581   4.0148  121.372   5.8305 7.208794 7.079052 
1 1 1   10   17   10 o  105.909   2.6567  112.071   5.5016  110.920   7.0554  113.856   8.7879  105.238   3.3521  106.580   4.1227 -1.341881 5.313457 
1 1 1   10   17   11 f  126.404   2.7182  159.850   6.7229  158.907   8.6420  161.295   10.699  125.958   3.4305  126.850   4.2173 -0.8915787 5.436357 
1 1 1   10   17   12 o  143.859   3.0144  207.477   8.6714  202.364   12.238  212.632   12.288  142.075   4.3069  145.642   4.2187 -3.567276 6.028832 
1 1 1   10   17   13 o  130.475   2.9972  170.825   7.8115  174.346   10.849  167.034   11.256  131.883   4.1131  129.068   4.3606 2.814499 5.994425 
1 1 1   10   17   14 o  113.284   3.1972  125.881   6.3867  122.825   7.4034  134.773   12.628  110.734   3.3429  115.834   5.4510 -5.100510 6.394366 
1 1 1   10   17   15 o  142.255   2.9961  203.340   8.5052  210.989   11.791  195.042   12.281  145.066   4.0639  139.445   4.4034 5.621460 5.992110 
1 1 1   10   17   16 f  210.052   3.1655  441.689   12.999  438.095   16.675  447.257   20.754  209.036   3.9886  211.068   4.9165 -2.032623 6.330924 
1 1 1   10   17   17 o  245.416   3.4136  602.214   16.394  592.924   21.032  616.597   26.169  243.111   4.3255  247.722   5.2820 -4.611160 6.827148 
1 1 1   10   17   18 o  196.857   2.8721  387.158   10.581  384.411   12.846  392.955   18.661  195.876   3.2791  197.837   4.7163 -1.961853 5.744174 
1 1 1   10   17   19 o   62.506   2.7319   40.489   2.9687   41.941   3.4682   36.509   5.7421   64.718   2.6795   60.295   4.7617 4.423664 5.463849 
1 1 1   10   17   20 o   66.766   2.6237   44.763   3.0828   44.819   3.5914   44.607   6.0091   66.894   2.6844   66.639   4.5087 0.2552109 5.247340 
1 1 1   10   17   21 o   36.130   7.0794   14.260   5.2216   16.004   6.3717   10.693   9.1118   38.917   8.4241   33.344   11.380 5.573536 14.15880 
1 1 1   10   17   22 o  103.692   3.5904  106.643   6.9654  112.870   12.408  103.777   8.4167  105.748   5.8667  101.635   4.1406 4.113228 7.180702 
1 1 1   10   17   23 o  149.721   3.0587  225.345   9.1557  222.022   12.738  228.896   13.168  148.588   4.2865  150.855   4.3646 -2.267105 6.117497 
1 1 1   10   17   24 o   68.189   3.1209   46.816   4.2494   43.318   5.9403   50.482   6.0814   65.569   4.5298   70.810   4.2941 -5.241646 6.241711 
1 1 1   10   17   25 o  111.513   2.9079  125.147   6.4825  120.214   9.0581  130.327   9.2814  109.255   4.1454  113.771   4.0790 -4.515488 5.815700 
1 1 1   10   17   26 o  140.036   3.0062  197.766   8.4169  194.612   11.729  201.113   12.085  138.894   4.2224  141.178   4.2801 -2.284134 6.012330 
1 1 1   10   17   27 o   53.179   4.4179   28.592   4.6987   28.592   4.6987  ?   ?    53.179   4.4179  ?   ?       ?      ? 
1 1 1   10   17   28 o   79.111   4.0767   63.235   6.4502   63.235   6.4502  ?   ?    79.111   4.0767  ?   ?       ?      ? 
1 1 1   10   17   29 o   71.970   4.0833   52.419   5.8776   52.419   5.8776  ?   ?    71.970   4.0833  ?   ?       ?      ? 
1 1 1   10   17   30 o   46.758   3.9591   22.653   3.6463   24.487   4.8897   20.357   5.4728   49.027   4.9867   44.489   6.1507 4.538059 7.918285 
1 1 1   10   17   31 o   42.577   5.1239   17.462   4.0906   26.785   7.1226   12.874   4.9968   50.699   7.0245   34.455   7.4616 16.24337 10.24788 
1 1 1   10   17   32 o   36.650   5.2966   12.719   3.7544   22.675   6.4664   7.6567   4.6112   46.617   6.9357   26.684   8.0069 19.93299 10.59315 
1 1 1   10   17   33 o   47.297   5.0603   24.208   4.5687   19.741   6.6610   28.176   6.2781   42.453   8.1353   52.141   6.0203 -9.687622 10.12062 
1 1 1   10   17   34 o   36.954   4.6639   14.972   3.2939   18.013   4.5096   11.494   4.8226   41.708   5.4061   32.199   7.6015 9.508987 9.327855 
1 1 1   10   17   35 o   15.240   4.7057  -0.3559   2.7040  -0.0978   3.6810  -0.6584   3.9850   15.204   6.5807   15.275   6.7281 -0.7047176E-01 9.411337 
1 1 1   10   17   36 o   42.657   4.4226   19.766   3.5985   22.502   4.8913   16.540   5.3129   46.525   5.2567   38.790   7.1136 7.734322 8.845128 
1 1 1   10   17   37 o   58.066   4.3497   35.600   5.0270   38.712   7.5780   33.154   6.7180   60.235   6.2904   55.897   6.0092 4.338112 8.699396 
1 1 1   10   17   38 o   36.989   5.5877   15.284   4.1195   21.447   6.1766   10.346   5.5287   44.334   6.9660   29.644   8.7387 14.69038 11.17543 
1 1 1   10   17   39 o   19.947   8.5283   1.6722   6.0456   1.6722   6.0456  ?   ?    19.947   8.5283  ?   ?       ?      ? 
1 1 1   10   17   40 f   34.196   6.8763   13.297   4.5375   13.297   4.5375  ?   ?    34.196   6.8763  ?   ?       ?      ? 
1 1 1   10   17   41 f   22.441   7.6310   5.7459   4.0972   5.7459   4.0972  ?   ?    22.441   7.6310  ?   ?       ?      ? 
1 1 1   10   17   42 o   12.832   6.1564  -5.1580   4.5444  -5.1580   4.5444  ?   ?    12.832   6.1564  ?   ?       ?      ? 
1 1 1   10   17   43 o   14.067   6.3825  -1.1096   3.8790  -1.1096   3.8790  ?   ?    14.067   6.3825  ?   ?       ?      ? 
1 1 1   10   17   44 o   18.691   7.0756   3.6179   3.6310   3.6179   3.6310  ?   ?    18.691   7.0756  ?   ?       ?      ? 
1 1 1   10   17   45 o   28.775   6.8200   10.040   3.8700   10.040   3.8700  ?   ?    28.775   6.8200  ?   ?       ?      ? 
1 1 1   10   17   46 o   25.576   5.8026   8.3206   3.1428   7.1864   3.7419   11.036   5.7903   23.632   7.2375   27.520   9.0718 -3.887789 11.60512 
1 1 1   10   17   47 f   13.953   6.8487  -8.2271   6.5306  -8.2271   6.5306  ?   ?    13.953   6.8487  ?   ?       ?      ? 
1 1 1   10   17   48 o   20.323   5.9275   4.5087   3.9920   8.4596   6.0685   1.4949   5.3002   23.549   9.0820   17.097   7.6197 6.451626 11.85508 
1 1 1   10   17   49 o   16.824   4.9498   2.8558   2.6969   3.3346   3.2524   1.8020   4.8248   17.036   6.6326   16.612   7.3492 0.4243011 9.899538 
1 1 1   10   18    0 o  284.285   4.1516  811.091   33.351  811.091   33.351  811.091   33.351  284.285   5.8713  284.285   5.8713 -0.000000 0.000000 
1 1 1   10   18    1 o   71.314   2.9307   51.136   4.1550   44.491   5.8507   57.897   5.9017   66.615   4.3915   76.013   3.8821 -9.397552 5.861351 
1 1 1   10   18    2 o  101.838   2.8076  103.932   5.7179  102.093   8.0714  105.785   8.1014  100.932   3.9985  102.743   3.9426 -1.811661 5.615279 
1 1 1   10   18    3 o  187.697   3.2833  353.458   12.317  337.187   17.381  369.869   17.455  183.346   4.7400  192.049   4.5445 -8.703690 6.566640 
1 1 1   10   18    4 o  160.579   3.0985  258.550   9.9504  260.665   14.039  256.415   14.106  161.242   4.3533  159.917   4.4103 1.325165 6.196924 
1 1 1   10   18    5 o  300.625   4.2943  908.354   25.819  897.606   36.487  919.132   36.539  298.836   6.1049  302.414   6.0412 -3.578064 8.588698 
1 1 1   10   18    6 o  185.072   3.2711  343.644   12.099  327.421   17.072  360.011   17.148  180.671   4.7247  189.474   4.5252 -8.802429 6.542202 
1 1 1   10   18    7 o   22.301   4.9781   4.9372   2.4778   5.0314   3.3839   4.8284   3.6381   22.371   6.8889   22.232   7.1880 0.1387959 9.956139 
1 1 1   10   18    8 o   41.668   3.4402   17.340   2.7855   17.093   3.5308   17.747   4.5330   41.292   4.2754   42.044   5.3908 -0.7516174 6.880366 
1 1 1   10   18    9 f   66.287   2.8231   45.764   3.5964   53.644   4.7682   35.366   5.4773   73.189   3.2574   59.384   4.6118 13.80531 5.646187 
1 1 1   10   18   10 o  261.522   3.5812  681.571   18.394  662.130   23.706  710.986   29.159  256.946   4.6130  266.099   5.4790 -9.152710 7.162350 
1 1 1   10   18   11 f   50.474   3.0666   25.376   3.0298   24.756   3.8812   26.345   4.8478   49.702   3.9044   51.247   4.7298 -1.544552 6.133187 
1 1 1   10   18   12 o  110.052   2.6854  121.782   5.7767  123.364   7.4473  119.393   9.1531  110.978   3.3553  109.126   4.1938 1.851273 5.370847 
1 1 1   10   18   13 o  102.463   2.9885  105.271   6.1240  103.946   8.6287  106.616   8.6930  101.813   4.2375  103.113   4.2153 -1.300529 5.977034 
1 1 1   10   18   14 o   83.344   3.4004   68.281   5.4572   64.687   6.7706   74.947   9.2198   80.314   4.2151   86.375   5.3371 -6.061394 6.800849 
1 1 1   10   18   15 o  155.233   3.7533  244.351   10.953  248.886   13.444  235.397   18.891  157.523   4.2673  152.943   6.1757 4.580383 7.506634 
1 1 1   10   18   16 o  135.452   2.7662  184.458   7.2763  186.071   9.2662  181.865   11.752  136.270   3.3999  134.634   4.3643 1.636337 5.532329 
1 1 1   10   18   17 o  164.806   2.9139  272.929   9.3506  274.605   11.951  270.284   15.014  165.518   3.6103  164.094   4.5748 1.423721 5.827802 
1 1 1   10   18   18 o  105.431   2.7124  112.955   5.4883  117.082   6.9260  105.990   8.9975  108.098   3.2036  102.763   4.3778 5.335060 5.424742 
1 1 1   10   18   19 o   58.096   3.0484   35.142   3.3099   37.851   4.1109   30.149   5.5811   61.446   3.3452   54.747   5.0971 6.698353 6.096785 
1 1 1   10   18   20 o  278.113   4.5286  760.369   19.891  747.344   22.067  816.817   45.937  272.804   4.0444  283.422   8.1040 -10.61783 9.057196 
1 1 1   10   18   21 o   76.204   3.6612   51.547   4.6885   46.484   5.2386   71.926   10.510   68.043   3.8495   84.366   6.2289 -16.32316 7.322417 
1 1 1   10   18   22 f  132.587   2.9899  176.726   7.9277  175.388   11.114  178.112   11.311  132.080   4.2073  133.094   4.2494 -1.014755 5.979895 
1 1 1   10   18   23 o   89.130   2.9988   79.725   5.3372   75.649   7.3038   84.396   7.8182   86.696   4.2123   91.563   4.2693 -4.867355 5.997523 
1 1 1   10   18   24 o   92.639   2.9245   86.238   5.4076   83.746   7.3769   89.133   7.9504   91.210   4.0439   94.068   4.2258 -2.858932 5.849003 
1 1 1   10   18   25 o  157.321   3.0804  249.741   9.6788  232.605   13.567  267.503   13.812  151.788   4.4689  162.854   4.2408 -11.06563 6.160806 
1 1 1   10   18   26 o   53.643   5.1277   30.682   4.3503   31.241   4.9350   28.733   9.2137   55.590   4.4387   51.697   9.2451 3.893398 10.25540 
1 1 1   10   18   27 o   16.290   6.2183   1.9140   2.8238   1.9140   2.8238  ?   ?    16.290   6.2183  ?   ?       ?      ? 
1 1 1   10   18   28 o   46.636   4.6229   22.078   4.3118   22.078   4.3118  ?   ?    46.636   4.6229  ?   ?       ?      ? 
1 1 1   10   18   29 o   59.694   3.5197   35.724   4.0994   33.878   5.1942   38.773   6.6755   57.779   4.4949   61.610   5.4176 -3.830212 7.039479 
1 1 1   10   18   30 o   57.782   4.7100   35.139   5.3214   31.662   8.1782   37.692   7.0079   55.012   7.4331   60.551   5.7868 -5.539677 9.420095 
1 1 1   10   18   31 o   44.342   5.3484   21.416   4.3921   19.353   7.2512   22.611   5.5199   41.845   8.9276   46.840   5.8923 -4.994839 10.69678 
1 1 1   10   18   32 o   65.735   4.3906   44.834   5.6863   44.666   8.8125   44.953   7.4431   65.422   6.7351   66.048   5.6347 -0.6254196 8.781261 
1 1 1   10   18   33 o   38.209   4.6848   15.515   3.4902   17.458   5.0498   13.738   4.8293   40.892   6.1746   35.526   7.0473 5.365524 9.369650 
1 1 1   10   18   34 o   53.178   4.5847   27.327   4.6595   42.239   7.9310   19.466   5.7580   63.442   6.2506   42.915   6.7087 20.52699 9.169312 
1 1 1   10   18   35 o   57.844   4.5160   35.074   5.1671   42.897   7.6686   28.569   6.9929   63.885   6.0019   51.803   6.7495 12.08178 9.032047 
1 1 1   10   18   36 o   29.522   5.8629   9.6012   3.4957   11.791   5.8452   8.3819   4.3616   31.810   8.8625   27.234   7.6779 4.576698 11.72578 
1 1 1   10   18   37 o   12.461   4.0756  -2.3517   2.3203  -1.6281   3.7328  -2.8074   2.9621   13.802   6.2617   11.121   5.2184 2.681829 8.151173 
1 1 1   10   18   38 o   74.796   3.7572   59.197   5.4406   59.146   6.8967   59.282   8.8528   75.285   4.5804   74.307   5.9569 0.9775467 7.514322 
1 1 1   10   18   39 o   88.691   3.7797   86.909   6.3685   97.991   8.2279   70.347   10.058   97.021   4.2403   80.360   6.2583 16.66077 7.559487 
1 1 1   10   18   40 o   39.328   6.0770   16.907   4.7799   16.907   4.7799  ?   ?    39.328   6.0770  ?   ?       ?      ? 
1 1 1   10   18   41 o   71.822   4.6097   54.518   6.6215   54.518   6.6215  ?   ?    71.822   4.6097  ?   ?       ?      ? 
1 1 1   10   18   42 o   31.859   8.9445   13.101   5.9315   13.101   5.9315  ?   ?    31.859   8.9445  ?   ?       ?      ? 
1 1 1   10   18   43 o   39.880   5.8023   17.729   4.6279   17.729   4.6279  ?   ?    39.880   5.8023  ?   ?       ?      ? 
1 1 1   10   18   44 o   17.454   7.1323   2.4083   3.9522   2.4083   3.9522  ?   ?    17.454   7.1323  ?   ?       ?      ? 
1 1 1   10   18   45 o   20.794   7.0970   5.2607   3.5438   5.2607   3.5438  ?   ?    20.794   7.0970  ?   ?       ?      ? 
1 1 1   10   18   46 o   13.980   6.7714  -6.1592   5.8898  -6.1592   5.8898  ?   ?    13.980   6.7714  ?   ?       ?      ? 
1 1 1   10   18   47 o   18.692   8.3430   2.6380   6.3756   2.6380   6.3756  ?   ?    18.692   8.3430  ?   ?       ?      ? 
1 1 1   10   18   48 o   24.136   6.0865   6.7891   3.7412   15.186   6.5798   2.7776   4.5479   30.751   9.6339   17.521   7.4409 13.23006 12.17290 
1 1 1   10   19    0 o   59.057   3.1129   35.500   5.1422   35.500   5.1422   35.500   5.1422   59.057   4.4023   59.057   4.4023 -0.000000 0.000000 
1 1 1   10   19    1 o  173.662   3.1631  302.445   10.984  295.281   15.527  309.621   15.540  171.598   4.5243  175.726   4.4217 -4.128403 6.326203 
1 1 1   10   19    2 o   24.999   4.8110   6.4727   2.4996   7.8291   3.5462   5.1331   3.5240   27.354   6.5574   22.645   7.0416 4.709335 9.622019 
1 1 1   10   19    3 o  288.608   4.1754  836.919   24.100  827.085   34.071  846.767   34.094  286.904   5.9376  290.313   5.8719 -3.408936 8.350721 
1 1 1   10   19    4 o   28.284   4.7205   8.3975   2.6571   10.428   3.7621   6.3765   3.7533   31.680   6.1573   24.887   7.1568 6.793585 9.440995 
1 1 1   10   19    5 o   94.270   2.9460   88.946   5.5502   85.337   7.6767   92.898   8.0339   92.270   4.1599   96.270   4.1726 -4.000320 5.891936 
1 1 1   10   19    6 o   24.042   4.8370   5.8921   2.5849   8.4801   3.5642   3.0202   3.7546   28.479   6.4121   19.605   7.2437 8.874409 9.673973 
1 1 1   10   19    7 o  170.603   2.9254  290.728   9.7786  286.831   12.581  296.673   15.541  169.202   3.7179  172.003   4.5176 -2.801575 5.850729 
1 1 1   10   19    8 o  138.020   2.7357  191.294   7.4018  192.975   9.5849  188.810   11.650  138.801   3.4527  137.238   4.2445 1.563461 5.471486 
1 1 1   10   19    9 f  129.790   2.7053  166.858   6.9062  158.721   8.8957  179.203   10.957  125.873   3.5336  133.708   4.0974 -7.834770 5.410598 
1 1 1   10   19   10 o  127.392   2.7818  167.077   6.8104  181.547   8.7464  144.792   10.854  134.635   3.2482  120.149   4.5170 14.48563 5.563606 
1 1 1   10   19   11 o  314.731   4.0521  994.855   24.987  992.031   32.230  999.109   39.558  314.329   5.1267  315.132   6.2765 -0.8025818 8.104172 
1 1 1   10   19   12 o   92.055   2.7471   84.066   4.9663   80.556   6.3826   89.452   7.9063   89.663   3.5592   94.448   4.1856 -4.785019 5.494262 
1 1 1   10   19   13 o  125.360   2.7384  158.011   6.6769  159.608   8.5273  155.481   10.734  126.218   3.3780  124.503   4.3109 1.715218 5.476747 
1 1 1   10   19   14 o   61.711   2.9383   36.802   3.5206   32.831   4.3894   43.965   5.8949   57.227   3.8351   66.195   4.4527 -8.968029 5.876620 
1 1 1   10   19   15 o   72.450   4.2431   52.871   6.1253   52.285   9.0342   53.369   8.3332   72.058   6.2688   72.843   5.7200 -0.7852859 8.486212 
1 1 1   10   19   16 o   89.713   2.9810   81.031   5.3233   84.310   7.2768   77.255   7.8080   91.689   3.9682   87.736   4.4497 3.952362 5.962050 
1 1 1   10   19   17 o  277.432   3.7161  771.274   20.191  761.044   25.959  786.941   32.125  275.260   4.7154  279.605   5.7447 -4.345001 7.432134 
1 1 1   10   19   18 o  132.276   2.6434  171.189   6.8244  157.059   8.6098  195.070   11.193  125.148   3.4398  139.403   4.0146 -14.25431 5.286736 
1 1 1   10   19   19 o   64.742   2.8498   42.398   3.5414   43.219   4.4486   40.978   5.8517   65.644   3.3885   63.840   4.5831 1.803654 5.699676 
1 1 1   10   19   20 o   48.413   4.6988   21.848   3.4786   20.898   3.8012   26.743   8.6282   45.607   4.1674   51.219   8.4229 -5.612110 9.397511 
1 1 1   10   19   21 o   35.593   3.4940   13.182   2.0416   13.401   2.3460   12.501   4.1443   36.549   3.2094   34.636   6.2074 1.912842 6.988052 
1 1 1   10   19   22 o  183.796   3.2453  340.365   11.929  334.637   16.762  346.243   16.980  182.226   4.5992  185.365   4.5800 -3.139053 6.490684 
1 1 1   10   19   23 o  102.435   3.4780  107.124   6.8393  110.353   8.6217  101.645   11.233  104.688   4.1178  100.181   5.6062 4.507622 6.955978 
1 1 1   10   19   24 f   81.566   3.7256   63.065   5.5246   57.629   6.4522   77.999   10.694   75.587   4.2681   87.545   6.1078 -11.95742 7.451273 
1 1 1   10   19   25 o   43.020   5.4721   20.194   3.8530   20.862   4.4151   18.061   7.8913   45.380   4.8646   40.661   9.8038 4.719280 10.94430 
1 1 1   10   19   26 o  158.687   3.8360  252.457   11.341  245.976   13.664  266.807   20.334  155.941   4.3813  161.432   6.2979 -5.491714 7.671950 
1 1 1   10   19   27 o   16.890   6.3567   2.2093   2.9179   2.2093   2.9179  ?   ?    16.890   6.3567  ?   ?       ?      ? 
1 1 1   10   19   28 o   16.849   4.6963   1.7623   2.3168   1.8641   3.0942   1.6324   3.4951   16.650   6.4720   17.047   6.8070 -0.3969231 9.392666 
1 1 1   10   19   29 o   63.989   4.5382   42.318   5.7160   42.342   8.8975   42.301   7.4588   63.818   6.9711   64.161   5.8126 -0.3432083 9.076426 
1 1 1   10   19   30 o   69.943   4.3767   50.773   5.9992   49.334   9.3894   51.766   7.7987   68.862   6.8175   71.025   5.4901 -2.163078 8.753316 
1 1 1   10   19   31 o   91.531   4.1202   85.453   7.4883   94.753   11.460   78.525   9.8921   95.749   5.9845   87.313   5.6647 8.436600 8.240383 
1 1 1   10   19   32 o   17.465   4.9918   1.3841   2.8495  -3.4120   5.2134   3.4273   3.4028   15.632   7.1960   19.298   6.9202 -3.666739 9.983611 
1 1 1   10   19   33 f   52.552   4.6701   29.089   4.8694   29.227   7.3608   28.981   6.4932   52.492   7.0114   52.611   6.1709 -0.1191101 9.340195 
1 1 1   10   19   34 o   23.466   5.7653   5.5504   3.1615   5.9209   5.5913   5.3762   3.8331   24.395   8.8585   22.538   7.3810 1.856668 11.53051 
1 1 1   10   19   35 o   57.885   4.0176   35.832   4.4929   38.539   5.8106   31.807   7.0850   61.057   4.7583   54.712   6.4748 6.344814 8.035166 
1 1 1   10   19   36 o   26.851   5.3127   8.1169   3.0101   9.9487   4.2966   6.3513   4.2184   29.685   7.2822   24.018   7.7376 5.667015 10.62547 
1 1 1   10   19   37 o   48.087   4.2136   24.637   3.9864   24.206   5.1800   25.262   6.2426   47.847   5.4132   48.327   6.4588 -0.4797859 8.427210 
1 1 1   10   19   38 o   27.053   5.2614   8.4685   2.9245   8.0784   3.9497   8.9420   4.3510   26.441   7.2535   27.666   7.6235 -1.224863 10.52285 
1 1 1   10   19   39 f   58.846   4.1701   37.831   4.8036   39.952   6.3200   34.930   7.3919   61.343   5.1514   56.349   6.5590 4.993572 8.340122 
1 1 1   10   19   40 o   15.705   4.8277   0.0655   2.8869   1.6116   4.0182  -1.5840   4.1505   17.043   7.1023   14.367   6.5409 2.676283 9.655400 
1 1 1   10   19   41 o   15.672   6.8295   0.3232   4.0167   0.3232   4.0167  ?   ?    15.672   6.8295  ?   ?       ?      ? 
1 1 1   10   19   42 o   39.221   8.2956   19.201   6.3070   19.201   6.3070  ?   ?    39.221   8.2956  ?   ?       ?      ? 
1 1 1   10   19   43 o   39.276   5.4464   17.035   4.2783   17.035   4.2783  ?   ?    39.276   5.4464  ?   ?       ?      ? 
1 1 1   10   19   44 o   39.674   5.7339   17.711   4.5497   17.711   4.5497  ?   ?    39.674   5.7339  ?   ?       ?      ? 
1 1 1   10   19   45 o   29.062   10.014   13.312   7.0635   13.312   7.0635  ?   ?    29.062   10.014  ?   ?       ?      ? 
1 1 1   10   19   46 o   19.546   8.5653   3.1565   6.3904   3.1565   6.3904  ?   ?    19.546   8.5653  ?   ?       ?      ? 
1 1 1   10   19   47 o   27.209   9.8469   12.434   6.9035   12.434   6.9035  ?   ?    27.209   9.8469  ?   ?       ?      ? 
1 1 1   10   19   48 o   18.766   7.0670   4.4547   3.6074   4.4547   3.6074  ?   ?    18.766   7.0670  ?   ?       ?      ? 
1 1 1   10   20    0 o  117.639   2.9544  139.075   9.8031  139.075   9.8031  139.075   9.8031  117.639   4.1781  117.639   4.1781 -0.000000 0.000000 
1 1 1   10   20    1 o  314.292   4.4290  993.300   27.830  1024.83   39.366  961.796   39.348  319.306   6.1643  309.278   6.3612 10.02759 8.858006 
1 1 1   10   20    2 o   62.154   3.1826   38.706   3.9540   39.658   5.7102   37.830   5.4803   62.886   4.5401   61.423   4.4612 1.463612 6.365127 
1 1 1   10   20    3 o   92.123   2.9019   84.997   5.3409   90.628   7.6606   79.671   7.4503   95.093   4.0279   89.152   4.1784 5.940956 5.803728 
1 1 1   10   20    4 o  248.399   3.8321  619.554   19.035  607.374   26.890  631.789   26.950  245.943   5.4668  250.855   5.3717 -4.912216 7.664220 
1 1 1   10   20    5 o  144.875   2.7816  208.729   7.9027  202.477   10.149  218.359   12.595  142.168   3.5694  147.582   4.2672 -5.414337 5.563244 
1 1 1   10   20    6 f  137.943   2.7676  191.861   7.4649  196.494   9.6594  184.991   11.763  140.057   3.4484  135.830   4.3299 4.227615 5.535300 
1 1 1   10   20    7 o  202.691   3.1590  412.970   12.547  416.783   16.237  407.319   19.767  203.916   3.9813  201.466   4.9058 2.449677 6.318041 
1 1 1   10   20    8 o  183.625   2.9667  334.305   10.701  319.155   13.752  357.558   17.038  178.448   3.8532  188.801   4.5121 -10.35245 5.933481 
1 1 1   10   20    9 o   90.564   2.6977   81.566   4.8076   78.806   6.2159   85.676   7.5844   88.688   3.5044   92.440   4.1023 -3.752403 5.395361 
1 1 1   10   20   10 o  265.380   3.6204  704.722   18.848  694.646   24.307  719.916   29.849  263.113   4.6192  267.648   5.5762 -4.534821 7.240892 
1 1 1   10   20   11 o  175.878   2.9827  310.627   10.280  312.228   13.289  308.242   16.220  176.495   3.7648  175.261   4.6274 1.233887 5.965404 
1 1 1   10   20   12 o   81.077   2.7876   65.593   4.3835   64.638   5.5391   67.192   7.1705   80.317   3.4483   81.838   4.3810 -1.520851 5.575259 
1 1 1   10   20   13 o  125.996   2.7126  158.077   6.7029  153.836   8.6154  164.583   10.669  123.899   3.4768  128.094   4.1646 -4.195503 5.425164 
1 1 1   10   20   14 o  238.119   3.3962  567.855   15.842  561.961   20.392  576.829   25.162  236.661   4.3082  239.577   5.2513 -2.915924 6.792462 
1 1 1   10   20   15 o   42.702   4.3479   19.705   3.1329   21.003   3.7006   16.419   5.8864   45.759   4.0436   39.645   7.6985 6.113548 8.695855 
1 1 1   10   20   16 o  352.677   5.9487  1255.72   39.681  1284.46   68.580  1241.25   48.653  354.850   9.6632  350.504   6.9404 4.345581 11.89736 
1 1 1   10   20   17 o  116.186   2.9849  135.770   6.9260  140.357   9.6494  130.897   9.9471  118.229   4.0808  114.142   4.3573 4.086670 5.969846 
1 1 1   10   20   18 o  155.475   2.8317  241.438   8.5753  237.124   10.903  248.434   13.885  153.734   3.5462  157.215   4.4159 -3.480988 5.663476 
1 1 1   10   20   19 o  160.650   3.6692  254.534   9.8900  250.059   11.212  270.224   20.993  157.855   3.5515  163.446   6.4218 -5.591721 7.338453 
1 1 1   10   20   20 o   73.569   4.0140   52.926   4.9468   51.529   5.5941   57.934   10.595   71.611   3.9059   75.528   7.0137 -3.916817 8.027935 
1 1 1   10   20   21 o   14.208   3.6274  -0.4083   1.0802  -1.1675   1.1580   4.6808   2.9980   7.0326   3.2934   21.384   6.4641 -14.35127 7.254776 
1 1 1   10   20   22 f  154.664   2.6213  236.203   7.5697  228.768   9.1202  252.667   13.571  150.969   3.0206  158.359   4.2850 -7.391006 5.242593 
1 1 1   10   20   23 f   91.856   4.1792   85.079   7.6776   85.079   7.6776  ?   ?    91.856   4.1792  ?   ?       ?      ? 
1 1 1   10   20   24 o   30.628   6.0465   9.6937   3.3885   9.5751   3.8313   10.120   7.2604   30.024   6.5613   31.233   10.158 -1.209295 12.09307 
1 1 1   10   20   25 o   42.319   5.3932   16.239   3.5496   14.700   3.9032   23.597   8.5353   38.042   5.1300   46.595   9.4883 -8.552513 10.78637 
1 1 1   10   20   26 o  114.221   2.9772  132.034   6.8008  130.121   9.5676  133.988   9.6687  113.382   4.2192  115.060   4.2016 -1.677910 5.954414 
1 1 1   10   20   27 o  102.947   3.4388  107.030   6.8186  104.988   8.5264  110.653   11.357  101.818   4.1870  104.075   5.4563 -2.256187 6.877651 
1 1 1   10   20   28 o   71.405   4.2408   52.123   5.9749   54.446   9.3203   50.502   7.7850   72.602   6.4187   70.208   5.5442 2.394386 8.481652 
1 1 1   10   20   29 o   35.529   6.8202   0.0000   0.0000  ?   ?    13.519   4.6734  ?   ?    35.529   6.8202      ?      ? 
1 1 1   10   20   30 o   36.464   7.5911   0.0000   0.0000  ?   ?    14.461   5.3533  ?   ?    36.464   7.5911      ?      ? 
1 1 1   10   20   31 o   36.110   5.6031   14.655   3.8995   12.046   6.3875   16.206   4.9234   32.749   9.3103   39.470   6.2368 -6.720856 11.20621 
1 1 1   10   20   32 o   47.490   3.9465   23.487   3.6986   23.927   4.8830   22.895   5.6648   48.166   5.0690   46.814   6.0503 1.351379 7.893060 
1 1 1   10   20   33 o   52.798   4.1121   30.572   4.0792   34.949   5.2302   23.775   6.5177   58.331   4.4832   47.266   6.8948 11.06517 8.224171 
1 1 1   10   20   34 o   42.497   4.4206   18.676   3.5089   12.251   4.5789   27.818   5.4618   33.271   7.0914   51.722   5.2799 -18.45119 8.841141 
1 1 1   10   20   35 o   44.766   4.3548   21.098   3.7090   15.515   4.9212   28.438   5.6431   37.480   6.8171   52.052   5.4206 -14.57272 8.709565 
1 1 1   10   20   36 o   27.499   5.6608   8.6520   3.2937   8.0607   4.4786   9.3484   4.8607   26.569   7.8745   28.429   8.1344 -1.859434 11.32153 
1 1 1   10   20   37 o   38.341   4.5040   15.974   3.4533   15.797   4.8370   16.159   4.9319   38.137   6.3415   38.545   6.3976 -0.4073944 9.008030 
1 1 1   10   20   38 o   47.519   4.3353   24.533   4.0611   24.631   5.3344   24.400   6.2632   47.964   5.5608   47.074   6.6526 0.8902817 8.670588 
1 1 1   10   20   39 f   20.830   5.2300   4.2307   2.7910   6.9814   4.3125   2.2482   3.6612   24.346   7.8215   17.314   6.9453 7.031887 10.46004 
1 1 1   10   20   40 o   29.797   5.6549   10.773   3.4270   10.647   4.6127   10.927   5.1201   29.778   7.6928   29.817   8.2905 -0.3942680E-01 11.30980 
1 1 1   10   20   41 o   21.415   5.3997   5.2414   2.9561   6.1983   3.8313   3.8338   4.6467   22.854   7.3752   19.976   7.8888 2.878107 10.79938 
1 1 1   10   20   42 o   16.758   7.5896  -0.6010   5.4611  -0.6010   5.4611  ?   ?    16.758   7.5896  ?   ?       ?      ? 
1 1 1   10   20   43 o   22.832   7.8943   6.4013   4.3930   6.4013   4.3930  ?   ?    22.832   7.8943  ?   ?       ?      ? 
1 1 1   10   20   44 f   15.555   6.5790   1.4131   3.5313   1.4131   3.5313  ?   ?    15.555   6.5790  ?   ?       ?      ? 
1 1 1   10   20   45 o   22.890   9.4584   6.8163   7.0327   6.8163   7.0327  ?   ?    22.890   9.4584  ?   ?       ?      ? 
1 1 1   10   20   46 o   32.167   10.391   17.774   7.6045   17.774   7.6045  ?   ?    32.167   10.391  ?   ?       ?      ? 
1 1 1   10   20   47 o   29.843   10.276   15.491   7.4377   15.491   7.4377  ?   ?    29.843   10.276  ?   ?       ?      ? 
1 1 1   10   21    0 o  123.883   3.0855  154.256   10.782  154.256   10.782  154.256   10.782  123.883   4.3636  123.883   4.3636 -0.000000 0.000000 
1 1 1   10   21    1 o  138.027   3.0302  191.167   8.3592  185.143   11.910  197.014   11.735  135.875   4.3829  140.180   4.1857 -4.305786 6.060463 
1 1 1   10   21    2 o   96.925   2.9355   94.210   5.6883   95.242   7.9630   93.135   8.1283   97.471   4.0848   96.379   4.2169 1.092262 5.870914 
1 1 1   10   21    3 o   81.884   2.9905   67.248   4.8950   66.634   7.0180   67.830   6.8309   81.516   4.3046   82.252   4.1524 -0.7358475 5.981026 
1 1 1   10   21    4 o  143.060   2.8199  206.190   7.9202  210.842   10.328  199.548   12.340  145.064   3.5599  141.056   4.3743 4.008194 5.639757 
1 1 1   10   21    5 o  147.212   2.7706  218.920   7.9696  225.661   10.319  208.956   12.546  150.083   3.4377  144.342   4.3460 5.740845 5.541298 
1 1 1   10   21    6 f   34.977   4.5602   12.731   3.0414   13.471   3.9453   11.646   4.7749   36.620   5.3869   33.333   7.3595 3.286217 9.120307 
1 1 1   10   21    7 o   92.664   2.8127   86.260   5.0782   86.878   6.4995   85.291   8.1365   93.118   3.4899   92.210   4.4119 0.9080429 5.625370 
1 1 1   10   21    8 o   36.994   4.0058   14.270   2.8232   16.525   3.8387   11.614   4.1667   40.577   4.7302   33.412   6.4661 7.164768 8.011571 
1 1 1   10   21    9 o  192.733   3.0267  368.513   11.455  352.284   14.715  393.482   18.251  187.452   3.9250  198.014   4.6086 -10.56180 6.053486 
1 1 1   10   21   10 o  135.569   2.7658  183.531   7.3660  180.423   9.5219  188.164   11.624  134.177   3.5483  136.961   4.2436 -2.784805 5.531554 
1 1 1   10   21   11 o  141.537   2.7835  200.543   7.7170  199.239   9.9399  202.522   12.244  140.997   3.5248  142.077   4.3089 -1.079971 5.566940 
1 1 1   10   21   12 o  114.533   2.7856  132.158   6.2178  134.360   7.9818  128.758   9.9165  115.790   3.4467  113.276   4.3771 2.513817 5.571249 
1 1 1   10   21   13 o  210.556   3.2455  446.602   13.343  452.277   17.166  437.941   21.206  212.344   4.0421  208.768   5.0790 3.576202 6.491081 
1 1 1   10   21   14 o   54.089   3.2445   29.331   3.4257   29.145   4.3842   29.622   5.4891   53.894   4.0674   54.284   5.0560 -0.3897209 6.488976 
1 1 1   10   21   15 o   89.770   2.7601   80.917   4.7901   81.032   6.0473   80.723   7.8476   89.898   3.3634   89.643   4.3772 0.2548141 5.520171 
1 1 1   10   21   16 f  191.006   4.1075  373.497   14.720  384.659   18.094  351.653   25.312  195.589   4.6256  186.422   6.7889 9.167664 8.214968 
1 1 1   10   21   17 o  108.664   3.0345  118.621   6.5914  113.412   9.2345  124.032   9.4112  106.226   4.3467  111.102   4.2354 -4.876793 6.068915 
1 1 1   10   21   18 o   93.016   3.9656   86.303   6.7084   84.922   7.9457   89.732   12.518   91.905   4.3228   94.126   6.6497 -2.221352 7.931255 
1 1 1   10   21   19 o   35.267   5.8610   14.323   3.2560   15.172   3.5478   9.7903   8.1983   38.816   4.5700   31.717   10.795 7.098816 11.72203 
1 1 1   10   21   20 o   31.539   3.8075   10.243   2.1839   10.263   2.6563   10.202   3.8365   31.930   4.1596   31.147   6.3785 0.7830887 7.614956 
1 1 1   10   21   21 o  115.757   3.7923  141.254   7.0065  145.316   7.8935  126.165   15.213  120.276   3.2814  111.238   6.8380 9.038002 7.584613 
1 1 1   10   21   22 o   43.281   5.6707   18.263   2.8709   17.929   3.0128   21.562   9.4663   42.211   3.5687   44.351   10.765 -2.139614 11.34149 
1 1 1   10   21   23 o   55.386   2.6906   30.800   2.9804   30.800   2.9804  ?   ?    55.386   2.6906  ?   ?       ?      ? 
1 1 1   10   21   24 o   30.360   6.5466   8.2254   3.6252   7.0610   4.0307   13.155   8.2932   25.823   7.4134   34.897   10.792 -9.073797 13.09329 
1 1 1   10   21   25 o   80.186   2.9616   64.956   4.7435   60.560   6.5706   69.742   6.8551   77.343   4.2477   83.028   4.1281 -5.684845 5.923182 
1 1 1   10   21   26 o   77.233   3.5942   60.542   5.3959   61.723   8.7569   59.820   6.8511   77.674   5.6369   76.791   4.4608 0.8830643 7.188450 
1 1 1   10   21   27 o   89.519   5.6073   0.0000   0.0000  ?   ?    82.128   10.039  ?   ?    89.519   5.6073      ?      ? 
1 1 1   10   21   28 o   62.712   5.5383   0.0000   0.0000  ?   ?    40.365   6.9463  ?   ?    62.712   5.5383      ?      ? 
1 1 1   10   21   29 o   31.381   5.7001   10.984   3.5465   9.6947   5.8091   11.750   4.4779   29.793   8.9965   32.970   7.0021 -3.177731 11.40026 
1 1 1   10   21   30 o   68.241   3.5604   48.303   4.6912   50.055   5.9762   45.490   7.5722   70.112   4.2619   66.369   5.7046 3.742775 7.120822 
1 1 1   10   21   31 o   32.456   4.8151   11.501   3.1707   17.946   4.5831   5.5860   4.3911   41.610   5.5072   23.302   7.9000 18.30785 9.630132 
1 1 1   10   21   32 f   72.073   3.7572   55.633   5.1406   60.830   6.5380   47.216   8.3195   77.095   4.2402   67.051   6.2039 10.04378 7.514483 
1 1 1   10   21   33 o   35.569   4.6676   13.582   3.2465   12.055   4.4641   15.296   4.7300   33.056   6.9700   38.083   6.2101 -5.026489 9.335211 
1 1 1   10   21   34 o   22.410   5.1716   5.3885   2.6535   5.2031   3.5982   5.6097   3.9290   22.013   7.1512   22.807   7.4728 -0.7939110 10.34324 
1 1 1   10   21   35 o   40.862   4.3228   17.001   3.4463   14.321   4.3307   21.630   5.6909   36.752   5.8918   44.972   6.3272 -8.219936 8.645571 
1 1 1   10   21   36 o   35.536   4.8326   14.130   3.3040   12.849   4.5179   15.602   4.8442   33.718   6.9372   37.353   6.7299 -3.634537 9.665199 
1 1 1   10   21   37 o   27.159   5.3320   8.7803   3.0119   9.7467   3.8705   7.2969   4.7955   29.241   6.7501   25.076   8.2558 4.165056 10.66409 
1 1 1   10   21   38 f   26.984   5.2362   8.5420   3.1542   4.3152   4.5143   12.574   4.4090   20.852   7.8906   33.117   6.8853 -12.26466 10.47235 
1 1 1   10   21   39 o   89.335   3.6884   85.363   6.3509   84.764   7.9925   86.390   10.461   89.729   4.4537   88.942   5.8807 0.7869492 7.376822 
1 1 1   10   21   40 o   46.786   4.1053   23.851   3.8136   22.361   5.0445   25.839   5.8261   45.262   5.5726   48.310   6.0298 -3.048298 8.210533 
1 1 1   10   21   41 o   29.415   7.2720   10.501   4.2595   10.501   4.2595  ?   ?    29.415   7.2720  ?   ?       ?      ? 
1 1 1   10   21   42 o   72.259   6.0980   59.039   8.8128   59.039   8.8128  ?   ?    72.259   6.0980  ?   ?       ?      ? 
1 1 1   10   21   43 o   12.299   5.5800  -0.9150   2.9647  -0.9150   2.9647  ?   ?    12.299   5.5800  ?   ?       ?      ? 
1 1 1   10   21   44 o   24.495   9.7398   8.8811   7.1279   8.8811   7.1279  ?   ?    24.495   9.7398  ?   ?       ?      ? 
1 1 1   10   21   45 o   18.390   8.2823   1.6090   6.4135   1.6090   6.4135  ?   ?    18.390   8.2823  ?   ?       ?      ? 
1 1 1   10   21   47 o   12.995   5.8152   0.0000   3.1155   0.0000   3.1155  ?   ?    12.995   5.8152  ?   ?       ?      ? 
1 1 1   10   22    0 o   42.927   4.6477   19.388   5.3562   19.388   5.3562   19.388   5.3562   42.927   6.5728   42.927   6.5728 -0.000000 0.000000 
1 1 1   10   22    1 o  281.090   4.1321  794.481   23.229  802.938   32.849  786.023   32.851  282.594   5.8120  279.585   5.8750 3.009064 8.264102 
1 1 1   10   22    2 o  247.050   3.8311  613.228   18.929  614.110   26.812  612.351   26.728  247.226   5.4227  246.874   5.4133 0.3523560 7.662170 
1 1 1   10   22    3 o   76.418   2.8398   58.578   4.2861   58.728   5.6381   58.373   6.5971   76.550   3.6826   76.287   4.3239 0.2630844 5.679570 
1 1 1   10   22    4 o   89.371   2.7793   80.038   4.8741   79.889   6.3077   80.258   7.6788   89.289   3.5322   89.452   4.2921 -0.1623535 5.558661 
1 1 1   10   22    5 o  233.786   3.3853  548.052   15.535  545.600   20.106  551.686   24.472  233.221   4.3104  234.350   5.2213 -1.128922 6.770630 
1 1 1   10   22    6 o  151.195   2.8441  228.952   8.4544  227.748   10.978  230.706   13.254  150.745   3.6411  151.646   4.3701 -0.9011993 5.688226 
1 1 1   10   22    7 o   56.387   3.2994   31.353   3.6442   29.324   4.6411   34.615   5.8852   54.066   4.2920   58.708   5.0123 -4.641830 6.598845 
1 1 1   10   22    8 o   91.991   2.8198   84.401   5.0664   82.783   6.4710   86.963   8.1442   90.884   3.5600   93.098   4.3740 -2.213982 5.639684 
1 1 1   10   22    9 o  169.261   2.9448  284.726   9.7763  274.447   12.545  300.621   15.601  165.452   3.7912  173.070   4.5071 -7.618118 5.889517 
1 1 1   10   22   10 o  183.875   3.0446  338.717   10.961  336.685   14.109  341.809   17.409  183.243   3.8499  184.507   4.7178 -1.264664 6.089254 
1 1 1   10   22   11 o  246.207   3.5111  608.607   16.934  607.019   21.837  611.003   26.821  245.919   4.4398  246.495   5.4404 -0.5759277 7.022144 
1 1 1   10   22   12 o  150.750   2.8465  227.976   8.3767  227.816   10.736  228.226   13.393  150.738   3.5611  150.763   4.4416 -0.2580261E-01 5.692978 
1 1 1   10   22   13 o  159.463   2.9376  257.533   9.1158  265.541   11.721  245.275   14.502  162.707   3.6019  156.219   4.6416 6.488083 5.875167 
1 1 1   10   22   14 o  153.375   2.8745  236.439   8.6224  237.244   11.101  235.215   13.690  153.773   3.6094  152.978   4.4746 0.7945557 5.748927 
1 1 1   10   22   15 o  145.466   2.8343  213.073   8.0473  215.162   10.339  209.862   12.817  146.442   3.5301  144.490   4.4354 1.952332 5.668699 
1 1 1   10   22   16 o  131.108   3.4306  175.406   7.8592  178.024   9.1553  168.072   15.322  133.206   3.4365  129.010   5.9384 4.196732 6.861099 
1 1 1   10   22   17 o   93.301   2.9548   88.269   5.4606   94.786   7.4134   80.539   8.0738   97.140   3.8158   89.463   4.5124 7.677155 5.909501 
1 1 1   10   22   18 o   52.298   4.9446   26.065   4.4945   24.417   5.1319   31.491   9.3115   49.174   5.2181   55.422   8.4005 -6.248013 9.889238 
1 1 1   10   22   19 o  208.971   5.1353  445.976   21.451  454.216   30.039  437.402   30.642  211.025   7.1175  206.916   7.4044 4.109390 10.27051 
1 1 1   10   22   20 o   70.168   3.8742   46.124   4.1755   44.176   4.5697   55.976   10.277   66.293   3.4466   74.043   6.9396 -7.749657 7.748396 
1 1 1   10   22   21 o  147.543   3.6845  211.937   8.9765  205.487   10.085  236.522   19.690  142.898   3.5289  152.188   6.4691 -9.289841 7.369017 
1 1 1   10   22   22 o   62.429   4.2533   37.932   4.2853   36.716   4.7745   42.972   9.7183   60.328   3.9572   64.529   7.5301 -4.201618 8.506570 
1 1 1   10   22   23 o   41.548   3.2066   16.560   2.5539   14.501   3.1200   20.739   4.4457   37.886   4.1177   45.210   4.9168 -7.324127 6.413252 
1 1 1   10   22   24 f   79.048   3.6733   64.360   5.4851   61.422   9.3294   65.913   6.7808   77.403   6.0265   80.694   4.2016 -3.291359 7.346584 
1 1 1   10   22   25 o   64.462   4.4392   0.0000   0.0000  ?   ?    42.147   5.7232  ?   ?    64.462   4.4392      ?      ? 
1 1 1   10   22   26 o   63.110   5.4773   0.0000   0.0000  ?   ?    40.774   6.9134  ?   ?    63.110   5.4773      ?      ? 
1 1 1   10   22   27 o   22.847   5.7935   4.9488   3.1628   3.1577   6.2912   5.5547   3.6588   22.650   9.0967   23.043   7.1770 -0.3926563 11.58699 
1 1 1   10   22   28 o   27.083   5.9750   8.0358   3.4681   5.7623   6.6366   8.8899   4.0678   25.551   9.5926   28.615   7.1263 -3.063726 11.94999 
1 1 1   10   22   29 o   40.107   4.2732   16.715   3.4128   17.293   4.6702   16.052   4.9995   40.930   5.7051   39.284   6.3633 1.646107 8.546324 
1 1 1   10   22   30 o   16.050   4.6898  -0.0100   2.6116  -2.6961   3.5550   3.1393   3.8492   12.728   5.8910   19.371   7.2990 -6.643491 9.379700 
1 1 1   10   22   31 f   48.229   3.9916   23.836   3.8198   20.550   5.0676   28.159   5.8127   44.419   5.7043   52.039   5.5850 -7.619438 7.983124 
1 1 1   10   22   32 o   63.111   3.6815   41.830   4.5423   43.981   5.9373   38.794   7.0536   65.369   4.5413   60.853   5.7956 4.516331 7.362906 
1 1 1   10   22   33 o   37.736   4.5359   15.704   3.2617   17.789   4.3774   13.102   4.8905   41.271   5.3032   34.202   7.3604 7.069233 9.071871 
1 1 1   10   22   34 o   76.231   3.7175   60.444   5.5547   58.868   7.1423   62.857   8.8366   75.300   4.7426   77.162   5.7260 -1.862022 7.434992 
1 1 1   10   22   35 o   33.676   5.0114   12.578   3.3493   17.190   4.9578   8.7064   4.5425   39.951   6.2049   27.401   7.8713 12.54977 10.02286 
1 1 1   10   22   36 o   29.212   5.0683   9.9573   3.0273   13.133   4.2499   6.6868   4.3132   34.255   6.4401   24.169   7.8278 10.08667 10.13653 
1 1 1   10   22   37 o   61.422   3.9619   40.999   4.6983   42.827   6.0180   38.145   7.5186   63.810   4.7156   59.035   6.3679 4.774868 7.923845 
1 1 1   10   22   38 o   35.725   4.7012   14.793   3.2210   17.166   4.3484   11.907   4.7946   39.879   5.4519   31.572   7.6603 8.307663 9.402310 
1 1 1   10   22   39 o   54.312   4.1548   32.412   4.4519   32.700   5.8699   32.021   6.8306   55.020   5.3344   53.604   6.3713 1.415684 8.309616 
1 1 1   10   22   40 o   16.064   6.8586   1.0485   3.9003   1.0485   3.9003  ?   ?    16.064   6.8586  ?   ?       ?      ? 
1 1 1   10   22   41 o   13.502   6.0006  -0.3689   3.2660  -0.3689   3.2660  ?   ?    13.502   6.0006  ?   ?       ?      ? 
1 1 1   10   22   42 o   45.546   5.0157   25.083   4.3077   19.042   6.1758   30.807   6.0115   38.667   8.2314   52.425   5.7335 -13.75797 10.03138 
1 1 1   10   22   43 o   35.411   6.7266   15.272   4.5917   15.272   4.5917  ?   ?    35.411   6.7266  ?   ?       ?      ? 
1 1 1   10   22   46 o   11.439   5.3068  -1.4373   2.9062  -1.4373   2.9062  ?   ?    11.439   5.3068  ?   ?       ?      ? 
1 1 1   10   23    0 o  301.899   4.3424  915.548   37.045  915.548   37.045  915.548   37.045  301.899   6.1411  301.899   6.1411 -0.000000 0.000000 
1 1 1   10   23    1 o  131.025   2.7757  172.508   7.1316  174.059   9.2422  170.227   11.212  131.790   3.5064  130.261   4.3038 1.529297 5.551311 
1 1 1   10   23    2 o   60.847   3.3699   37.088   4.0964   39.381   5.9509   35.024   5.6474   62.630   4.7508   59.063   4.7808 3.567593 6.739894 
1 1 1   10   23    3 o  127.448   3.0183  162.954   7.6932  164.740   10.887  161.173   10.873  128.148   4.2477  126.748   4.2892 1.399071 6.036598 
1 1 1   10   23    4 o  122.183   3.0167  149.731   7.3707  146.452   10.338  153.122   10.512  120.821   4.2780  123.544   4.2544 -2.722824 6.033407 
1 1 1   10   23    5 o   58.136   3.1474   33.130   3.6168   28.282   4.7144   40.066   5.6386   53.087   4.4403   63.185   4.4620 -10.09787 6.294847 
1 1 1   10   23    6 o   19.413   4.8320   2.7945   2.5045   0.2738   3.4948   5.4561   3.5910   15.612   6.5711   23.214   7.0861 -7.602223 9.663922 
1 1 1   10   23    7 o  133.445   2.8470  178.908   7.4489  180.157   9.6450  177.061   11.726  134.064   3.5972  132.827   4.4139 1.236496 5.694068 
1 1 1   10   23    8 o   34.076   4.6393   12.082   3.0274   11.981   4.0444   12.210   4.5655   33.967   6.1820   34.185   6.9193 -0.2182465 9.278675 
1 1 1   10   23    9 o   97.672   2.7857   96.512   5.3243   99.963   6.9240   91.519   8.3287   99.861   3.4668   95.483   4.3613 4.377922 5.571339 
1 1 1   10   23   10 o  127.699   2.8177  164.058   7.0189  165.567   9.0070  161.725   11.200  128.499   3.5047  126.899   4.4129 1.599953 5.635310 
1 1 1   10   23   11 o   79.113   2.8616   61.368   4.4560   55.077   5.7164   71.110   7.1140   74.081   3.8582   84.145   4.2272 -10.06416 5.723211 
1 1 1   10   23   12 o   37.610   4.0333   14.688   2.8957   15.813   3.8270   13.181   4.4288   39.647   4.8263   35.573   6.4635 4.074268 8.066566 
1 1 1   10   23   13 o   90.354   3.2356   80.525   5.2483   78.609   6.1503   85.655   10.066   88.521   3.4740   92.187   5.4597 -3.666107 6.471242 
1 1 1   10   23   14 o   82.834   2.7938   68.890   4.4889   68.824   5.6921   68.998   7.3002   82.825   3.4362   82.843   4.4060 -0.1798248E-01 5.587565 
1 1 1   10   23   15 o  106.999   2.7278  115.188   5.6750  115.823   7.2357  114.174   9.1476  107.439   3.3674  106.559   4.2923 0.8798752 5.455545 
1 1 1   10   23   16 o   93.515   3.1738   86.273   5.3033   84.172   6.1965   92.025   10.254   91.567   3.3836   95.462   5.3707 -3.894913 6.347679 
1 1 1   10   23   17 o  177.322   4.5891  316.955   16.275  316.955   16.275  ?   ?   177.322   4.5891  ?   ?       ?      ? 
1 1 1   10   23   18 o   74.660   4.0536   53.816   5.1724   51.494   5.8803   61.757   10.873   71.511   4.1115   77.809   6.9872 -6.297752 8.107141 
1 1 1   10   23   19 o   97.439   4.3284   95.006   8.3543   85.439   10.929  108.452   12.957   91.679   5.9607  103.199   6.2777 -11.51997 8.656751 
1 1 1   10   23   20 o   26.705   6.1288   2.8373   3.8186  -1.2559   4.3987   15.357   7.6931   15.879   7.0220   37.531   10.047 -21.65195 12.25756 
1 1 1   10   23   21 o   78.279   3.9988   66.631   5.6894   50.983   9.6910   74.861   7.0280   70.449   6.8781   86.110   4.0808 -15.66146 7.997553 
1 1 1   10   23   22 o   60.543   3.1024   37.552   3.6557   39.307   4.7260   34.938   5.7682   62.417   3.7858   58.668   4.9159 3.748898 6.204738 
1 1 1   10   23   23 o   56.489   3.6091   32.590   3.8194   32.768   4.6600   32.227   6.6664   56.906   4.0945   56.071   5.9446 0.8352966 7.218244 
1 1 1   10   23   24 o   86.832   4.1327   77.757   7.1103   72.956   10.597   81.688   9.5895   84.212   6.2918   89.453   5.3601 -5.240692 8.265399 
1 1 1   10   23   25 o   63.423   3.1433   39.979   3.7950   38.098   4.6488   43.736   6.5706   61.371   3.7874   65.475   5.0177 -4.103683 6.286600 
1 1 1   10   23   26 o   89.780   4.0610   82.739   7.2578   84.452   10.844   81.349   9.7684   90.511   5.9903   89.048   5.4849 1.462784 8.122090 
1 1 1   10   23   27 o   72.360   3.5682   54.248   5.0505   57.403   6.6172   49.846   7.8167   75.107   4.4052   69.613   5.6144 5.493843 7.136340 
1 1 1   10   23   28 o   39.915   4.4331   16.915   3.4159   19.172   4.7531   14.505   4.9125   43.143   5.5086   36.688   6.9473 6.454033 8.866243 
1 1 1   10   23   29 o   24.639   5.4033   6.4533   2.9126   5.8266   3.8383   7.3040   4.4721   23.384   7.3646   25.894   7.9085 -2.510353 10.80654 
1 1 1   10   23   30 f   21.862   5.0042   4.6880   2.8305   7.9114   3.7454   0.3960   4.3219   26.823   6.9332   16.902   7.2180 9.921364 10.00842 
1 1 1   10   23   31 o   69.978   3.6683   50.648   5.0846   49.505   6.7106   52.189   7.7912   69.217   4.8475   70.739   5.5070 -1.521721 7.336569 
1 1 1   10   23   32 o   51.042   3.8682   26.531   3.8928   21.626   5.0806   33.504   6.0580   45.429   5.5918   56.656   5.3463 -11.22664 7.736351 
1 1 1   10   23   33 o   15.090   4.6417   0.0066   2.5053  -0.3973   4.3045   0.2134   3.0808   15.967   7.0130   14.213   6.0828 1.753507 9.283486 
1 1 1   10   23   34 o   29.348   5.5779   9.9914   3.3449   9.9340   4.7164   10.050   4.7447   29.267   7.8811   29.429   7.8955 -0.1626644 11.15575 
1 1 1   10   23   35 o   16.017   4.7110  -0.1417   2.5558   3.8237   4.2045  -2.4657   3.2188   20.120   7.6147   11.913   5.5490 8.206693 9.422049 
1 1 1   10   23   36 f   50.899   4.0993   27.809   4.1647   25.601   5.7219   30.297   6.0734   48.709   5.8736   53.089   5.7200 -4.380230 8.198626 
1 1 1   10   23   37 o   30.208   5.5461   11.042   3.4772   14.211   4.9146   7.8660   4.9206   34.851   7.2871   25.564   8.3628 9.286539 11.09222 
1 1 1   10   23   38 o   35.569   4.8987   14.569   3.3518   13.410   4.5840   15.901   4.9136   33.980   6.9847   37.157   6.8705 -3.177391 9.797427 
1 1 1   10   23   39 o   21.849   7.8860   5.4470   4.4252   5.4470   4.4252  ?   ?    21.849   7.8860  ?   ?       ?      ? 
1 1 1   10   23   40 o   11.531   5.4659  -3.2212   3.3922  -3.2212   3.3922  ?   ?    11.531   5.4659  ?   ?       ?      ? 
1 1 1   10   23   41 o   25.278   5.2925   7.8973   3.0427   4.7562   4.3372   10.941   4.2696   20.621   7.7521   29.934   7.2075 -9.312084 10.58509 
1 1 1   10   23   42 f   18.766   7.7657   3.1857   4.7515   3.1857   4.7515  ?   ?    18.766   7.7657  ?   ?       ?      ? 
1 1 1   10   23   43 o   52.219   7.4448   0.0000   0.0000  ?   ?    34.083   7.7752  ?   ?    52.219   7.4448      ?      ? 
1 1 1   10   23   44 o   24.675   9.0893   9.2716   5.9047   9.2716   5.9047  ?   ?    24.675   9.0893  ?   ?       ?      ? 
1 1 1   10   23   45 o   20.511   9.3422   3.9166   8.4860   3.9166   8.4860  ?   ?    20.511   9.3422  ?   ?       ?      ? 
1 1 1   10   24    0 o   8.8325   4.2423  -1.3575   3.0603  -1.3575   3.0603  -1.3575   3.0603   8.8325   5.9996   8.8325   5.9996 -0.000000 0.000000 
1 1 1   10   24    1 o   91.728   2.5795   84.453   4.7213   82.652   6.8718   86.063   6.4978   90.791   3.7844   92.664   3.5061 -1.872375 5.158910 
1 1 1   10   24    2 o  137.915   3.4469  188.310   8.4510  185.145   9.8598  197.072   16.406  135.900   3.6276  139.930   5.8622 -4.030579 6.893820 
1 1 1   10   24    3 o  185.508   3.3655  345.747   12.481  335.811   17.702  355.568   17.601  182.843   4.8409  188.173   4.6767 -5.329666 6.730962 
1 1 1   10   24    4 o  263.311   3.9942  697.655   21.034  698.821   29.786  696.496   29.707  263.530   5.6514  263.093   5.6458 0.4371033 7.988347 
1 1 1   10   24    5 o   89.322   3.5491   81.043   6.0951   83.444   7.6955   77.002   9.9840   91.183   4.2198   87.461   5.7076 3.721329 7.098167 
1 1 1   10   24    6 o   31.558   4.6379   10.375   2.8343   8.7216   3.8974   12.231   4.1292   28.815   6.8534   34.301   6.2507 -5.485933 9.275796 
1 1 1   10   24    7 o  128.956   2.8230  166.751   7.1154  166.193   9.1347  167.612   11.347  128.731   3.5480  129.181   4.3918 -0.4497681 5.645901 
1 1 1   10   24    8 o   20.226   4.9553   3.4416   2.6373   5.7353   3.5127   0.4784   3.9926   23.627   6.9657   16.826   7.0499 6.801586 9.910691 
1 1 1   10   24    9 o   92.995   2.7891   87.186   5.1053   88.974   6.6918   84.697   7.8968   94.175   3.5529   91.815   4.3004 2.359756 5.578191 
1 1 1   10   24   10 o  125.822   2.7891  158.501   6.8619  156.823   8.8004  161.104   10.959  125.027   3.5194  126.617   4.3278 -1.590195 5.578188 
1 1 1   10   24   11 o  156.028   2.8788  247.501   8.7538  259.112   11.337  230.361   13.775  160.701   3.5275  151.356   4.5506 9.345306 5.757685 
1 1 1   10   24   12 o   77.520   2.9037   60.835   4.3838   62.502   5.6382   58.288   6.9708   78.917   3.5723   76.123   4.5786 2.793892 5.807332 
1 1 1   10   24   13 o   18.344   5.7260  -0.1358   2.8093  -0.1022   3.0003  -0.3746   8.0016   14.041   6.0058   22.647   9.7508 -8.605442 11.45196 
1 1 1   10   24   14 o   78.106   3.9378   61.281   5.5545   60.799   6.5610   62.501   10.436   77.740   4.2198   78.473   6.6497 -0.7324905 7.875622 
1 1 1   10   24   15 f   81.966   4.2304   69.710   6.0048   71.453   6.9853   64.777   11.753   84.258   4.1452   79.673   7.3758 4.584641 8.460780 
1 1 1   10   24   16 o  110.417   3.9144  122.995   7.7818  122.442   9.1821  124.406   14.660  110.270   4.1635  110.564   6.6298 -0.2944412 7.828702 
1 1 1   10   24   17 o  114.628   5.6729  133.265   13.005  133.265   13.005  ?   ?   114.628   5.6729  ?   ?       ?      ? 
1 1 1   10   24   18 o   67.682   4.4722   47.149   5.8792   48.630   7.5437   44.857   9.3832   69.221   5.4490   66.144   7.0930 3.076515 8.944376 
1 1 1   10   24   19 o   69.000   3.0025   47.682   4.1255   43.550   5.5348   52.847   6.1884   65.670   4.2141   72.329   4.2779 -6.659538 6.004942 
1 1 1   10   24   20 o   18.329   4.6719   2.5356   1.9606   2.0064   2.2616   4.1356   3.9328   15.475   5.6326   21.183   7.4552 -5.707271 9.343792 
1 1 1   10   24   21 o   61.856   4.6073   39.686   5.5477   37.595   8.7855   41.073   7.1546   60.279   7.2873   63.434   5.6395 -3.154331 9.214580 
1 1 1   10   24   22 o   28.835   4.4651   9.0349   2.4430   9.7936   3.0205   7.6000   4.1540   31.031   4.8670   26.639   7.4874 4.391624 8.930198 
1 1 1   10   24   23 o   99.740   4.1129  102.268   8.1548   98.687   12.087  105.259   11.048   97.982   6.1681  101.498   5.4424 -3.515823 8.225862 
1 1 1   10   24   24 o   29.619   4.2814   10.445   2.3548   12.966   2.9129   5.6909   4.0006   35.765   4.0722   23.472   7.5326 12.29308 8.562857 
1 1 1   10   24   25 o   81.105   2.6486   66.989   4.1247   68.105   5.1821   65.060   6.8136   82.174   3.1532   80.035   4.2566 2.138138 5.297263 
1 1 1   10   24   26 o   23.240   3.7754   5.0409   1.5327   4.2905   1.7561   7.4411   3.1405   20.142   4.4766   26.338   6.0806 -6.195496 7.550752 
1 1 1   10   24   27 o   56.859   3.7333   33.351   4.2098   34.306   5.6539   32.164   6.3065   57.886   4.8837   55.831   5.6479 2.054749 7.466506 
1 1 1   10   24   28 o   74.291   3.5449   56.035   5.1957   52.260   6.7276   61.614   8.1789   71.359   4.7140   77.224   5.2956 -5.865173 7.089759 
1 1 1   10   24   29 o   91.359   3.5745   86.392   6.4000   87.394   8.3005   84.922   10.050   92.313   4.4958   90.405   5.5585 1.908203 7.149101 
1 1 1   10   24   30 o   18.750   5.0586   2.1515   2.8445  -0.8067   3.9975   5.1856   4.0484   15.140   6.6946   22.360   7.5855 -7.220585 10.11720 
1 1 1   10   24   31 o   17.075   4.8225   1.4922   2.4943   3.3516   3.8999   0.2051   3.2447   19.556   7.3511   14.593   6.2439 4.963214 9.644926 
1 1 1   10   24   32 o   55.915   3.8327   32.674   4.2565   31.617   5.6601   34.049   6.4576   55.010   5.1446   56.819   5.6826 -1.809196 7.665462 
1 1 1   10   24   33 o   32.518   5.0984   12.015   3.2380   10.440   4.5850   13.582   4.5734   30.145   7.6014   34.890   6.7965 -4.745426 10.19681 
1 1 1   10   24   34 f   40.216   4.7751   18.336   3.6522   20.622   4.8884   15.447   5.4946   43.966   5.5592   36.465   7.7654 7.501560 9.550184 
1 1 1   10   24   35 o   16.343   4.7602   1.3985   2.5519  -0.1961   4.0094   2.4843   3.3085   15.398   6.7657   17.289   6.6980 -1.890746 9.520375 
1 1 1   10   24   36 o   18.756   5.1119   3.1685   2.6957   3.6730   4.0962   2.7831   3.5803   19.603   7.4875   17.908   6.9616 1.694847 10.22379 
1 1 1   10   24   37 o   22.989   5.3201   5.9246   3.0714   8.9776   4.1940   2.3935   4.5105   27.476   7.4467   18.503   7.6000 8.972349 10.64019 
1 1 1   10   24   38 o   23.074   7.5721   6.3104   4.0341   6.3104   4.0341  ?   ?    23.074   7.5721  ?   ?       ?      ? 
1 1 1   10   24   39 o   12.312   5.7042  -1.9969   3.3441  -1.9969   3.3441  ?   ?    12.312   5.7042  ?   ?       ?      ? 
1 1 1   10   24   40 o   23.098   8.7201   6.4656   5.5024   6.4656   5.5024  ?   ?    23.098   8.7201  ?   ?       ?      ? 
1 1 1   10   24   41 o   30.983   8.6423   12.889   5.5551   12.889   5.5551  ?   ?    30.983   8.6423  ?   ?       ?      ? 
1 1 1   10   24   42 o   17.690   5.4508   2.0249   3.3637   2.0598   3.9559   1.9339   6.3914   16.628   6.9944   18.752   8.3620 -2.124416 10.90165 
1 1 1   10   24   43 o   43.250   6.6308   27.481   5.6188   22.790   8.7112   30.822   7.3527   37.031   10.984   49.469   7.4317 -12.43780 13.26165 
1 1 1   10   24   44 o   24.282   6.7566   9.0208   4.9299   13.354   7.3434   5.4651   6.6518   27.730   10.144   20.834   8.9279 6.895893 13.51323 
1 1 1   10   24   45 o   15.625   6.7709   1.5658   3.9056   1.5658   3.9056  ?   ?    15.625   6.7709  ?   ?       ?      ? 
1 1 1   10   25    0 o  140.446   2.5439  197.944   10.091  197.944   10.091  197.944   10.091  140.446   3.5976  140.446   3.5976 -0.000000 0.000000 
1 1 1   10   25    1 o  172.953   2.6929  300.182   9.3145  296.134   13.163  304.243   13.182  171.781   3.8314  174.124   3.7852 -2.343338 5.385893 
1 1 1   10   25    2 f  136.755   2.5328  187.585   6.9271  190.182   9.8532  185.048   9.7405  137.692   3.5780  135.819   3.5858 1.872513 5.065608 
1 1 1   10   25    3 o   61.911   2.8941   38.364   3.5777   36.099   4.8984   40.954   5.2379   59.958   4.0848   63.863   4.1009 -3.904427 5.788200 
1 1 1   10   25    4 o   93.510   2.8279   89.092   5.1796   95.495   6.8277   80.410   7.9498   97.571   3.4988   89.449   4.4437 8.122047 5.655848 
1 1 1   10   25    5 o  186.724   3.3169  350.633   12.386  354.689   17.529  346.589   17.505  187.808   4.6667  185.640   4.7147 2.167419 6.633751 
1 1 1   10   25    6 o  101.315   3.0151  103.148   6.1086  101.376   8.6561  104.906   8.6217  100.443   4.3090  102.187   4.2186 -1.744133 6.030232 
1 1 1   10   25    7 o  173.251   4.6877  302.686   16.176  266.411   22.258  343.299   23.551  162.213   6.8606  184.290   6.3897 -22.07639 9.375300 
1 1 1   10   25    8 o   60.015   5.0860   36.128   5.4964   35.621   6.4715   37.439   10.412   59.446   5.4432   60.585   8.5930 -1.139156 10.17197 
1 1 1   10   25    9 o  274.515   5.0541  759.383   26.071  749.940   31.750  778.929   45.681  272.561   5.8243  276.469   8.2615 -3.907288 10.10819 
1 1 1   10   25   10 o  193.272   4.2539  376.534   15.445  374.648   18.836  380.404   26.985  192.883   4.8828  193.661   6.9671 -0.7782440 8.507777 
1 1 1   10   25   11 o   94.978   4.2369   94.486   7.1195   98.635   8.4213   84.092   13.330   99.030   4.2519   90.926   7.3299 8.104240 8.473821 
1 1 1   10   25   12 o   78.664   4.4033   64.858   5.9649   67.130   6.9396   58.432   11.672   81.674   4.2483   75.654   7.7141 6.020378 8.806562 
1 1 1   10   25   13 o   83.400   4.1403   68.475   6.0562   66.412   6.9941   74.657   12.107   81.207   4.3063   85.593   7.0727 -4.385666 8.280575 
1 1 1   10   25   14 o  104.938   3.9704  112.201   7.4637  113.082   8.8066  109.957   14.062  105.972   4.1552  103.905   6.7668 2.066238 7.940718 
1 1 1   10   25   15 o  101.442   3.7052  101.743   6.1241  100.045   6.8673  108.340   13.535   99.764   3.4418  103.119   6.5627 -3.355087 7.410406 
1 1 1   10   25   16 o  119.894   3.4407  144.581   8.2504  144.581   8.2504  ?   ?   119.894   3.4407  ?   ?       ?      ? 
1 1 1   10   25   17 o   80.756   3.4445   66.048   5.3020   66.035   6.5732   66.071   8.9699   80.901   4.0625   80.611   5.5637 0.2904282 6.889013 
1 1 1   10   25   18 o  116.832   4.0187  139.408   9.3361  121.705   13.131  157.503   13.276  109.184   6.0134  124.480   5.3327 -15.29633 8.037354 
1 1 1   10   25   19 o   16.667   4.5194   1.6050   2.3031   3.5931   2.9036  -1.7682   3.7821   19.217   6.4241   14.116   6.3587 5.101242 9.038897 
1 1 1   10   25   20 o   84.992   3.3861   71.373   5.5366   66.459   6.8438   80.680   9.4191   81.023   4.2234   88.962   5.2939 -7.939186 6.772162 
1 1 1   10   25   21 f   18.949   4.5620   3.5054   2.0585   4.1280   2.5254   2.2728   3.5536   19.917   5.9152   17.980   6.9467 1.937071 9.123920 
1 1 1   10   25   22 o   76.230   4.1118   58.834   6.2283   67.382   9.4615   52.297   8.2737   81.047   5.8371   71.414   5.7928 9.632195 8.223623 
1 1 1   10   25   23 o   18.616   4.1301   3.2230   1.5762   2.7310   1.8543   4.5042   2.9921   16.379   5.1109   20.854   6.4892 -4.474792 8.260245 
1 1 1   10   25   24 o   66.870   2.7874   45.016   3.5606   44.301   4.4087   46.357   6.0378   66.240   3.3279   67.500   4.4725 -1.260101 5.574739 
1 1 1   10   25   25 o   35.537   3.1836   12.262   2.1601   10.982   2.6311   14.908   3.7833   32.896   3.9990   38.179   4.9548 -5.282185 6.367249 
1 1 1   10   25   26 f   35.722   3.3686   13.048   2.1662   13.039   2.5600   13.071   4.0653   35.878   3.5676   35.567   5.7150 0.3111649 6.737145 
1 1 1   10   25   27 o   17.104   4.3089   2.3188   1.3055   2.2197   1.3811   3.1500   4.0017   14.640   4.3798   19.567   7.4219 -4.927556 8.617848 
1 1 1   10   25   28 o   47.279   3.9104   23.192   3.6887   22.785   5.0279   23.666   5.4282   46.883   5.3621   47.674   5.6931 -0.7909660 7.820717 
1 1 1   10   25   29 o   42.437   4.3380   19.529   3.5029   22.903   4.8156   15.737   5.1048   46.992   5.1239   37.881   7.0013 9.110828 8.675996 
1 1 1   10   25   30 o   40.851   4.3357   17.609   3.4115   14.026   4.5842   22.056   5.1072   35.798   6.6517   45.904   5.5630 -10.10528 8.671342 
1 1 1   10   25   31 o   25.578   5.5181   7.2085   3.3523   3.1518   4.9079   10.757   4.5899   20.365   8.0869   30.792   7.5099 -10.42640 11.03616 
1 1 1   10   25   32 o   16.396   4.6668   0.7887   2.4697   3.8329   3.7763  -1.4863   3.2646   19.913   7.2753   12.879   5.8468 7.034315 9.333599 
1 1 1   10   25   33 f   16.508   4.7194   1.4327   2.5480  -1.1844   3.9724   3.2621   3.3213   14.515   6.5287   18.502   6.8168 -3.986875 9.438845 
1 1 1   10   25   34 o   26.748   5.3140   7.6322   3.0901   12.727   4.8863   4.2364   3.9891   33.052   7.5536   20.444   7.4766 12.60834 10.62808 
1 1 1   10   25   35 o   22.587   5.2789   5.0483   3.2419  -0.1719   4.6942   9.8087   4.4827   16.448   7.2662   28.727   7.6597 -12.27962 10.55785 
1 1 1   10   25   36 o   66.686   3.8712   47.972   5.1404   47.486   6.9448   48.561   7.6448   66.538   5.2186   66.834   5.7192 -0.2958145 7.742303 
1 1 1   10   25   37 o   12.315   5.8990  -4.6101   4.1312  -4.6101   4.1312  ?   ?    12.315   5.8990  ?   ?       ?      ? 
1 1 1   10   25   38 o   31.256   8.7033   12.656   5.6386   12.656   5.6386  ?   ?    31.256   8.7033  ?   ?       ?      ? 
1 1 1   10   25   39 o   20.560   8.3953   4.0728   5.4716   4.0728   5.4716  ?   ?    20.560   8.3953  ?   ?       ?      ? 
1 1 1   10   25   40 o   27.080   5.0613   8.9762   3.0072   4.7481   4.1704   13.556   4.3402   20.414   7.6160   33.746   6.6680 -13.33225 10.12253 
1 1 1   10   25   41 o   34.925   7.3858   15.461   5.0001   15.461   5.0001  ?   ?    34.925   7.3858  ?   ?       ?      ? 
1 1 1   10   25   42 o   21.531   6.4626   4.9505   4.4099   6.4792   8.7009   4.4221   5.1157   23.006   10.038   20.057   8.1418 2.948854 12.92515 
1 1 1   10   25   43 o   22.787   6.7817   6.2151   5.0903   14.388   8.7298   2.0052   6.2657   27.406   10.816   18.168   8.1840 9.238293 13.56340 
1 1 1   10   25   44 f   26.023   6.0318   9.2660   3.3094   8.2374   3.8311   12.290   6.5693   24.785   7.2642   27.261   9.6312 -2.476252 12.06358 
1 1 1   10   26    0 o   11.022   5.4817  -5.7898   6.2024  -5.7898   6.2024  -5.7898   6.2024   11.022   7.7523   11.022   7.7523 -0.000000 0.000000 
1 1 1   10   26    1 o   47.452   4.1994   22.652   3.9780   24.104   5.8451   21.399   5.4293   48.860   5.9815   46.043   5.8958 2.817093 8.398740 
1 1 1   10   26    2 o  156.240   3.2431  245.522   10.130  254.120   14.377  237.043   14.277  158.970   4.5218  153.511   4.6501 5.458649 6.486135 
1 1 1   10   26    3 o  123.573   3.1606  153.418   7.8078  159.801   11.210  147.405   10.881  126.071   4.4460  121.075   4.4934 4.995674 6.321204 
1 1 1   10   26    4 o  135.125   3.1999  183.622   8.6463  178.998   12.180  188.318   12.276  133.404   4.5653  136.846   4.4852 -3.442352 6.399899 
1 1 1   10   26    5 f   34.651   5.3150   12.666   3.5773   12.200   5.0682   13.129   5.0500   33.989   7.6418   35.313   7.3891 -1.324432 10.62992 
1 1 1   10   26    6 o  158.318   3.2572  252.208   10.314  251.697   14.571  252.721   14.600  158.157   4.6066  158.479   4.6063 -0.3216705 6.514475 
1 1 1   10   26    7 o   68.471   4.8506   47.495   6.6311   46.481   9.0752   48.657   9.7128   67.711   6.7014   69.232   7.0147 -1.521103 9.701257 
1 1 1   10   26    8 o  167.872   4.6866  285.895   15.729  286.850   21.971  284.890   22.529  168.195   6.5313  167.550   6.7230 0.6444397 9.373139 
1 1 1   10   26    9 o   25.055   6.5440   5.4165   3.9852   6.3902   4.5079   1.9330   8.5262   25.163   7.9879   24.947   10.368 0.2156162 13.08809 
1 1 1   10   26   10 o  128.413   3.6798  168.266   7.9680  169.770   9.1138  163.390   16.415  129.996   3.5054  126.830   6.4712 3.165733 7.359671 
1 1 1   10   26   11 o  116.374   3.4327  140.105   7.0431  144.223   8.2788  129.316   13.401  119.811   3.4549  112.937   5.9327 6.874596 6.865425 
1 1 1   10   26   12 o   41.753   4.1328   16.897   3.3535   14.563   4.1813   21.105   5.6147   37.923   5.5129   45.583   6.1587 -7.659863 8.265689 
1 1 1   10   26   13 o  104.821   3.3328  112.114   6.2278  113.548   7.3346  108.409   11.790  106.275   3.4508  103.366   5.7029 2.908241 6.665611 
1 1 1   10   26   14 o   76.123   3.5625   59.911   5.1830   63.347   6.5523   54.169   8.4716   79.255   4.1337   72.991   5.8032 6.263702 7.124943 
1 1 1   10   26   15 o  132.271   4.2829  176.693   11.330  176.693   11.330  ?   ?   132.271   4.2829  ?   ?       ?      ? 
1 1 1   10   26   16 o   67.762   4.4797   46.447   6.0711   46.447   6.0711  ?   ?    67.762   4.4797  ?   ?       ?      ? 
1 1 1   10   26   17 o  110.632   3.0191  123.908   6.6714  128.926   9.3364  118.673   9.5364  112.962   4.1325  108.302   4.4027 4.660164 6.038295 
1 1 1   10   26   18 o  134.294   4.1465  184.508   11.136  187.096   15.731  181.908   15.766  135.263   5.8149  133.325   5.9127 1.938263 8.292912 
1 1 1   10   26   19 o   77.531   2.9919   61.018   4.6188   62.433   6.2887   59.360   6.8060   78.561   4.0024   76.501   4.4483 2.060745 5.983875 
1 1 1   10   26   20 o   69.668   2.8432   49.574   3.7851   50.761   4.7366   47.478   6.2960   70.958   3.3376   68.377   4.6039 2.581444 5.686421 
1 1 1   10   26   21 o   44.856   3.7623   20.381   3.3591   18.278   4.5062   23.011   5.0395   42.275   5.3296   47.437   5.3117 -5.162201 7.524601 
1 1 1   10   26   22 o   99.493   3.2589  100.482   5.7181  100.139   6.6677  101.434   11.117   99.593   3.3475   99.393   5.5925 0.2006073 6.517755 
1 1 1   10   26   23 o   45.381   3.7709   21.107   3.4217   21.414   4.9093   20.818   4.7715   45.694   5.3720   45.069   5.2936 0.6244431 7.541893 
1 1 1   10   26   24 o   81.249   3.0486   67.219   4.9433   72.770   7.0329   61.798   6.9497   84.617   4.1557   77.882   4.4617 6.735016 6.097278 
1 1 1   10   26   25 o   71.504   2.8237   51.707   3.8689   51.000   4.8117   53.000   6.5071   70.983   3.3893   72.025   4.5173 -1.042236 5.647393 
1 1 1   10   26   26 o   29.494   4.3084   10.626   2.2295   12.298   2.6222   6.2670   4.2350   34.769   3.7709   24.218   7.7479 10.55057 8.616798 
1 1 1   10   26   27 o   61.927   3.1789   39.982   3.4669   40.736   4.0655   37.972   6.6377   63.403   3.2061   60.450   5.4903 2.952915 6.357813 
1 1 1   10   26   28 o   67.193   3.5322   46.007   4.6626   43.024   5.9778   50.640   7.4505   64.620   4.6253   69.766   5.3396 -5.146141 7.064375 
1 1 1   10   26   29 o   29.685   5.5475   9.9856   3.3416   9.9637   4.8212   10.006   4.6357   29.621   7.9645   29.748   7.7245 -0.1274357 11.09510 
1 1 1   10   26   30 o   19.673   5.2545   3.3399   2.8647   2.2276   4.0650   4.4373   4.0376   18.251   7.3195   21.096   7.5408 -2.844746 10.50900 
1 1 1   10   26   31 o   28.911   5.1741   9.5001   2.9981   10.330   4.3451   8.7458   4.1420   30.128   7.2813   27.694   7.3532 2.434681 10.34830 
1 1 1   10   26   32 o   13.290   4.2643  -1.5267   2.3367  -0.3887   3.9399  -2.1441   2.9022   15.152   6.6801   11.429   5.3023 3.723188 8.528677 
1 1 1   10   26   33 o   14.763   4.7979  -1.8141   3.0825  -7.5812   6.3013   0.0000   3.5342   14.813   7.1414   14.714   6.4093 0.9866714E-01 9.595772 
1 1 1   10   26   34 o   27.368   5.0391   8.1227   3.1454   2.7076   4.2258   14.850   4.7101   18.620   7.4648   36.116   6.7709 -17.49546 10.07810 
1 1 1   10   26   35 o   80.647   4.3231   71.819   6.9183   68.100   10.240   74.943   9.3841   78.180   6.5489   83.115   5.6453 -4.934898 8.646199 
1 1 1   10   26   36 o   31.992   8.4903   12.803   5.5238   12.803   5.5238  ?   ?    31.992   8.4903  ?   ?       ?      ? 
1 1 1   10   26   37 o   17.492   7.3486   1.8646   4.3573   1.8646   4.3573  ?   ?    17.492   7.3486  ?   ?       ?      ? 
1 1 1   10   26   38 o   40.654   4.2534   18.438   3.4309   17.176   4.5233   20.148   5.2646   39.218   5.7668   42.091   6.2539 -2.872787 8.506892 
1 1 1   10   26   39 o   15.137   4.6970   0.2600   2.5907   1.2776   4.4660  -0.2561   3.1805   16.860   7.2722   13.414   5.9465 3.445557 9.393911 
1 1 1   10   26   40 o   20.180   7.3027   4.8802   3.7969   4.8802   3.7969  ?   ?    20.180   7.3027  ?   ?       ?      ? 
1 1 1   10   26   41 o   17.239   5.6831  -1.2486   4.1297   2.1491   8.1492  -2.4227   4.7904   20.222   9.1957   14.257   6.6805 5.965027 11.36615 
1 1 1   10   26   42 o   17.059   5.6145  -2.2514   3.9386   6.6041   7.8152  -5.2662   4.5600   21.932   9.5420   12.185   5.9195 9.747433 11.22893 
1 1 1   10   26   43 o   13.802   4.6295  -2.4251   3.1170  -2.5936   3.6876  -2.0034   5.8334   12.131   5.7272   15.473   7.2751 -3.342166 9.258924 
1 1 1   10   27    0 o  116.339   2.5124  136.008   8.2504  136.008   8.2504  136.008   8.2504  116.339   3.5531  116.339   3.5531 -0.000000 0.000000 
1 1 1   10   27    1 o  118.911   2.5220  142.012   5.9969  144.956   8.4813  139.069   8.4805  120.149   3.5295  117.674   3.6034 2.475258 5.043977 
1 1 1   10   27    2 o   48.617   3.4534   24.710   3.2331   29.654   4.3522   18.621   4.8296   54.309   4.0068   42.925   5.6257 11.38489 6.906741 
1 1 1   10   27    3 o  209.023   3.1773  435.962   13.076  418.480   16.912  461.953   20.620  203.966   4.1457  214.079   4.8160 -10.11288 6.354546 
1 1 1   10   27    4 o  126.221   2.7833  159.783   6.9278  157.792   9.0450  162.607   10.775  125.327   3.6086  127.114   4.2385 -1.787254 5.566527 
1 1 1   10   27    5 o   92.430   2.7353   85.674   5.0085   84.300   6.6175   87.516   7.6633   91.597   3.6123   93.263   4.1084 -1.665977 5.470643 
1 1 1   10   27    6 o  117.069   2.9739  137.885   6.9578  145.588   9.9629  130.551   9.7210  120.271   4.1419  113.868   4.2686 6.402878 5.947751 
1 1 1   10   27    7 o  128.535   3.0099  166.291   7.7296  177.035   11.063  156.046   10.804  132.606   4.1716  124.463   4.3402 8.143074 6.019879 
1 1 1   10   27    8 o  124.228   3.5655  152.897   8.4173  165.473   14.600  146.636   10.302  127.803   5.7119  120.653   4.2692 7.149506 7.131029 
1 1 1   10   27    9 o   79.933   4.1140   64.463   6.5093   67.083   10.029   62.556   8.5565   81.260   6.1708   78.607   5.4426 2.652863 8.228019 
1 1 1   10   27   10 o  190.457   4.7949  370.513   18.246  357.321   26.052  383.215   25.563  187.022   6.9650  193.893   6.5919 -6.871445 9.589842 
1 1 1   10   27   11 f   31.687   5.2751   10.878   3.2865   12.225   4.3810   9.1435   4.9702   34.049   6.6713   29.324   8.1731 4.724380 10.55014 
1 1 1   10   27   12 o   20.643   5.0732   3.4833   2.7131   6.1877   3.9417   1.0485   3.7401   24.423   7.4180   16.864   6.9226 7.559160 10.14634 
1 1 1   10   27   13 o   51.812   3.4361   26.995   3.5424   29.145   5.3491   25.316   4.7276   53.618   4.9882   50.006   4.7270 3.611805 6.872133 
1 1 1   10   27   14 o  101.201   3.6724  102.414   7.1008  109.432   12.137   98.761   8.7559  103.584   5.8583   98.818   4.4303 4.766014 7.344881 
1 1 1   10   27   15 o  112.861   3.8011  124.446   7.7800  117.828   9.1264  142.043   14.882  107.963   4.2266  117.759   6.3190 -9.795715 7.602246 
1 1 1   10   27   16 o  111.233   3.0034  125.244   6.6760  126.069   9.2746  124.356   9.6175  111.643   4.1537  110.824   4.3391 0.8183212 6.006709 
1 1 1   10   27   17 o   88.532   3.0796   79.895   5.4157   70.128   7.7260   89.330   7.5935   83.099   4.6487   93.965   4.0406 -10.86530 6.159283 
1 1 1   10   27   18 o  106.711   3.2368  113.900   6.1904  111.804   7.2598  119.485   11.850  105.284   3.4477  108.137   5.4792 -2.853043 6.473676 
1 1 1   10   27   19 o   42.803   5.4459   15.981   3.6761   13.868   4.0409   26.122   8.8529   36.815   5.4882   48.791   9.4079 -11.97665 10.89173 
1 1 1   10   27   20 o   63.192   2.9394   40.863   3.5968   42.001   4.5869   39.045   5.7957   64.466   3.5577   61.918   4.6802 2.548222 5.878872 
1 1 1   10   27   21 o   60.164   3.2929   36.874   3.9434   32.297   5.4892   41.754   5.6686   56.252   4.8791   64.075   4.4234 -7.823551 6.585772 
1 1 1   10   27   22 o   52.580   2.9980   27.641   3.0051   26.631   3.6954   29.615   5.1635   51.302   3.6017   53.858   4.7937 -2.555920 5.995939 
1 1 1   10   27   23 o   25.297   4.4012   6.4669   2.0907   5.6775   2.5126   8.2436   3.7694   23.038   5.5176   27.556   6.8585 -4.517368 8.802439 
1 1 1   10   27   24 o  134.644   3.1540  185.634   8.4760  173.211   12.032  197.875   11.943  130.053   4.6257  139.234   4.2887 -9.181168 6.307926 
1 1 1   10   27   25 o  104.192   3.0695  111.220   6.3845  103.826   9.0458  118.559   9.0123  100.652   4.4936  107.731   4.1828 -7.079262 6.139062 
1 1 1   10   27   26 o   20.373   4.1907   3.6086   1.6595   2.5483   1.9194   6.7476   3.3025   15.927   5.2231   24.819   6.5550 -8.891862 8.381451 
1 1 1   10   27   27 o   26.702   4.3831   8.1602   2.2052   9.0363   2.6334   6.1043   4.0342   29.649   4.4410   23.756   7.5581 5.892807 8.766262 
1 1 1   10   27   28 o   45.093   3.3390   19.058   2.6877   16.913   3.0918   25.692   5.4377   40.664   3.8017   49.522   5.4902 -8.858028 6.677968 
1 1 1   10   27   29 o   51.683   4.1748   28.534   4.2697   31.049   5.8307   25.626   6.2698   54.415   5.3577   48.951   6.4041 5.463615 8.349693 
1 1 1   10   27   30 o   35.774   4.7488   14.169   3.2729   9.1189   4.4821   19.937   4.7903   28.137   7.7306   43.411   5.5174 -15.27407 9.497536 
1 1 1   10   27   31 o   33.538   4.8201   12.604   3.1765   16.291   4.5914   9.2188   4.3993   38.936   5.8961   28.139   7.6268 10.79633 9.640134 
1 1 1   10   27   32 o   27.820   7.8005   9.1160   4.5141   9.1160   4.5141  ?   ?    27.820   7.8005  ?   ?       ?      ? 
1 1 1   10   27   33 o   18.297   5.3744   1.1076   2.8803   5.0506   5.7356  -0.2221   3.3308   22.544   8.8015   14.050   6.1702 8.493739 10.74882 
1 1 1   10   27   34 o   28.151   5.8091   9.7113   3.4257   9.2031   5.6543   10.006   4.3059   27.247   8.9646   29.056   7.3903 -1.808840 11.61813 
1 1 1   10   27   35 o   19.874   7.4180   4.0678   3.9574   4.0678   3.9574  ?   ?    19.874   7.4180  ?   ?       ?      ? 
1 1 1   10   27   36 o   36.199   6.7623   15.312   4.7140   15.312   4.7140  ?   ?    36.199   6.7623  ?   ?       ?      ? 
1 1 1   10   27   37 o   51.876   3.9174   29.609   4.0258   28.451   5.3041   31.183   6.1832   50.984   5.2017   52.767   5.8589 -1.782974 7.834856 
1 1 1   10   27   38 o   42.756   5.1007   20.845   4.1633   15.680   5.3226   28.985   6.6823   35.541   7.7047   49.970   6.6864 -14.42855 10.20148 
1 1 1   10   27   39 o   20.073   5.7623   4.2925   3.5541   4.8752   4.3306   3.0903   6.2203   20.393   7.7251   19.754   8.5523 0.6382198 11.52467 
1 1 1   10   27   40 o   31.748   7.3915   16.966   5.7019   13.365   9.4051   19.060   7.1697   27.652   11.115   35.844   9.7461 -8.191177 14.78308 
1 1 1   10   27   41 o   18.634   5.8216   1.8695   4.1435   6.0204   6.8349  -0.5423   5.2100   21.546   9.1348   15.723   7.2195 5.822973 11.64323 
1 1 1   10   27   42 o   16.327   5.2004   0.7820   3.2706   0.3154   3.8707   1.9467   6.1150   14.584   6.5052   18.070   8.1153 -3.486709 10.40081 
1 1 1   10   27   43 o   19.351   5.7819   4.5368   3.8023   4.1015   4.9520   5.1622   5.9350   18.729   7.8495   19.973   8.4917 -1.243740 11.56390 
1 1 1   10   28    0 o  128.108   3.0834  165.316   11.144  165.316   11.144  165.316   11.144  128.108   4.3606  128.108   4.3606 -0.000000 0.000000 
1 1 1   10   28    1 o   85.515   3.0838   73.760   5.2694   76.250   7.3866   71.179   7.5192   87.004   4.2450   84.027   4.4743 2.976906 6.167608 
1 1 1   10   28    2 o   96.996   3.0921   94.820   5.9981   93.902   8.4863   95.737   8.4788   96.522   4.3960   97.469   4.3495 -0.9468765 6.184108 
1 1 1   10   28    3 f   96.487   3.6301   93.441   6.7540   91.625   8.4562   96.639   11.225   95.334   4.4351   97.639   5.7480 -2.305626 7.260106 
1 1 1   10   28    4 o   84.778   3.5954   72.209   5.9478   70.658   7.5823   74.690   9.5900   83.696   4.5297   85.860   5.5847 -2.163376 7.190741 
1 1 1   10   28    5 o   21.137   4.8072   3.7523   2.6760  -0.5433   3.8996   7.5751   3.6788   15.531   6.7483   26.743   6.8482 -11.21231 9.614420 
1 1 1   10   28    6 f   94.728   2.7828   90.184   5.1774   91.308   8.1505   89.423   6.7038   95.161   4.2825   94.295   3.5547 0.8663330 5.565538 
1 1 1   10   28    7 o   55.261   3.3500   30.788   3.6939   33.900   5.3580   27.968   5.0995   57.930   4.6245   52.592   4.8482 5.338531 6.700092 
1 1 1   10   28    8 o  127.759   3.0685  164.799   7.8383  160.441   11.093  169.145   11.077  126.055   4.4001  129.463   4.2780 -3.407890 6.136975 
1 1 1   10   28    9 o   25.377   5.1954   6.7392   2.8490   4.9390   4.0619   8.4824   3.9970   22.546   7.5981   28.208   7.0879 -5.661272 10.39086 
1 1 1   10   28   10 o   38.759   5.0415   17.666   3.3421   11.567   6.1157   20.264   3.9908   32.748   9.0444   44.770   4.4570 -12.02174 10.08295 
1 1 1   10   28   11 f   24.233   4.8942   3.0432   3.0295   12.986   5.1204  -2.3119   3.7578   34.826   7.5633   13.640   6.2137 21.18628 9.788455 
1 1 1   10   28   12 o   73.552   3.1707   54.625   4.6345   46.614   6.3890   63.520   6.7327   67.828   4.7097   79.276   4.2464 -11.44733 6.341400 
1 1 1   10   28   13 o   36.328   4.3651   15.072   2.8940   22.811   4.0062   6.6267   4.1852   47.496   4.2174   25.160   7.6439 22.33681 8.730200 
1 1 1   10   28   14 o   52.558   5.5077   31.591   3.9248   32.746   4.2932   25.713   9.6845   56.949   3.7693   48.167   10.351 8.782326 11.01548 
1 1 1   10   28   15 o   35.512   4.5193   13.256   3.1047   16.336   4.4634   10.368   4.3213   39.970   5.5834   31.054   7.1079 8.916410 9.038671 
1 1 1   10   28   16 o  101.822   2.7314  104.192   5.4236  102.118   6.9088  107.521   8.7552  100.624   3.4330  103.020   4.2493 -2.395416 5.462780 
1 1 1   10   28   17 o   64.769   2.9365   42.495   3.7084   42.468   4.7447   42.538   5.9449   64.836   3.6590   64.702   4.5941 0.1348038 5.873094 
1 1 1   10   28   18 o   62.079   3.7217   38.650   4.4255   36.831   5.4627   42.125   7.5490   60.175   4.5390   63.983   5.8993 -3.808048 7.443385 
1 1 1   10   28   19 o   76.104   3.0830   58.674   4.6846   55.427   6.4040   62.410   6.8706   73.854   4.3356   78.354   4.3843 -4.500282 6.166031 
1 1 1   10   28   20 o   28.166   4.8269   8.2359   3.0529   2.7820   4.2765   13.904   4.3595   19.619   7.6121   36.714   5.9372 -17.09421 9.653739 
1 1 1   10   28   21 o   76.297   2.8972   60.125   4.2629   63.315   5.4462   55.079   6.8496   79.129   3.4413   73.464   4.6619 5.665085 5.794488 
1 1 1   10   28   22 o   29.350   4.2940   9.9564   2.3081   11.463   2.8074   6.8141   4.0542   33.554   4.1835   25.146   7.5002 8.407309 8.588034 
1 1 1   10   28   23 o   35.079   4.1432   13.867   2.5991   15.708   3.2352   10.516   4.3648   39.238   4.1226   30.921   7.1880 8.316282 8.286325 
1 1 1   10   28   24 o   54.179   3.0940   30.793   3.1453   32.410   3.8967   27.769   5.3284   56.511   3.4477   51.846   5.1386 4.664410 6.188082 
1 1 1   10   28   25 o   22.115   4.3342   5.2794   1.7995   5.3857   2.0572   4.9331   3.7137   22.459   4.7285   21.771   7.2652 0.6880398 8.668441 
1 1 1   10   28   26 o   51.829   3.9233   27.846   4.0428   23.975   5.4945   32.415   5.9699   47.852   5.7411   55.807   5.3488 -7.954250 7.846618 
1 1 1   10   28   27 o   33.003   3.9974   11.201   2.3821   10.523   2.8427   12.799   4.3650   31.924   4.4524   34.083   6.6403 -2.159744 7.994811 
1 1 1   10   28   28 o   40.397   3.6684   17.097   2.6597   17.144   3.1442   16.977   4.9867   40.895   3.8443   39.899   6.2491 0.9954414 7.336859 
1 1 1   10   28   29 o   35.765   3.5861   12.392   2.3746   10.859   2.8001   16.318   4.4811   32.367   4.3255   39.164   5.7210 -6.796959 7.172187 
1 1 1   10   28   30 o   31.315   5.6608   12.008   3.5626   9.2988   5.8784   13.580   4.4788   27.868   9.1406   34.762   6.6804 -6.894045 11.32157 
1 1 1   10   28   31 o   42.354   5.7921   22.476   4.5030   15.987   7.4711   26.179   5.6433   35.352   10.075   49.356   5.7169 -14.00396 11.58410 
1 1 1   10   28   32 o   18.922   5.3450   2.7482   3.1500   0.3695   4.9618   4.3540   4.0769   17.298   7.5639   20.547   7.5541 -3.249741 10.69005 
1 1 1   10   28   33 o   34.013   7.1979   13.517   4.7462   13.517   4.7462  ?   ?    34.013   7.1979  ?   ?       ?      ? 
1 1 1   10   28   34 o   42.123   5.9208   19.523   4.9880   19.523   4.9880  ?   ?    42.123   5.9208  ?   ?       ?      ? 
1 1 1   10   28   35 o   33.250   6.9156   13.053   4.4464   13.053   4.4464  ?   ?    33.250   6.9156  ?   ?       ?      ? 
1 1 1   10   28   36 o   43.735   4.3612   21.509   3.7662   20.700   4.9207   22.653   5.8520   43.119   5.7060   44.352   6.5972 -1.233330 8.722454 
1 1 1   10   28   37 o   60.701   4.3049   39.162   4.9469   25.311   6.2927   61.570   8.0038   46.667   6.7421   74.735   5.3548 -28.06839 8.609869 
1 1 1   10   28   38 o   22.600   6.5963   4.6311   4.4123   11.436   8.3730   2.0148   5.1916   27.115   10.624   18.085   7.8211 9.030712 13.19266 
1 1 1   10   28   39 f   26.060   10.041   10.638   7.4145   10.638   7.4145  ?   ?    26.060   10.041  ?   ?       ?      ? 
1 1 1   10   28   40 o   23.848   6.8343   6.9163   4.5819   14.151   8.8471   4.2645   5.3562   27.966   10.929   19.730   8.2097 8.236425 13.66862 
1 1 1   10   28   41 o   28.699   5.7108   10.472   3.4096   6.9281   4.2102   17.226   5.8117   22.458   7.7319   34.939   8.4065 -12.48087 11.42154 
1 1 1   10   28   42 o   36.712   5.8185   17.754   3.9064   15.529   4.6663   22.965   7.1420   34.616   6.9849   38.809   9.3075 -4.192818 11.63697 
1 1 1   10   29    0 o   16.586   5.8466   4.1373   3.3032   4.1373   3.3032   4.1373   3.3032   16.586   8.2684   16.586   8.2684 -0.000000 0.000000 
1 1 1   10   29    1 o  115.537   2.5041  134.308   5.7810  142.302   8.2569  126.621   8.0967  118.922   3.4715  112.151   3.6097 6.771568 5.008162 
1 1 1   10   29    2 o  131.764   2.5471  174.950   6.7055  167.487   9.5397  182.239   9.4272  128.960   3.6987  134.568   3.5028 -5.608276 5.094103 
1 1 1   10   29    3 o   74.525   2.6581   56.246   3.9393   52.231   5.7495   59.800   5.4082   71.969   3.9944   77.081   3.5082 -5.111603 5.316248 
1 1 1   10   29    4 o   58.483   2.8850   34.779   3.3430   39.570   4.6794   29.786   4.7775   62.671   3.7334   54.295   4.3995 8.375507 5.770093 
1 1 1   10   29    5 o  175.329   3.0221  309.730   10.394  306.662   13.422  314.327   16.430  174.411   3.8478  176.247   4.6611 -1.835068 6.044104 
1 1 1   10   29    6 o  128.389   2.8623  167.695   7.2018  173.682   9.3949  159.164   11.215  131.318   3.5771  125.460   4.4695 5.858490 5.724690 
1 1 1   10   29    7 o   70.730   2.9130   49.929   4.0731   46.916   5.3071   54.248   6.3537   68.200   3.8909   73.260   4.3364 -5.059586 5.826084 
1 1 1   10   29    8 o   22.891   4.3011   4.8251   2.3103   9.7984   3.4474   0.7703   3.1128   30.514   5.8579   15.268   6.2996 15.24539 8.602298 
1 1 1   10   29    9 o  140.197   2.5627  198.151   7.1835  203.850   10.159  192.451   10.159  142.230   3.5713  138.165   3.6764 4.065155 5.125462 
1 1 1   10   29   10 o   34.480   3.8186   12.102   2.6327   11.810   3.6813   12.408   3.7667   34.053   5.4051   34.906   5.3955 -0.8524399 7.637227 
1 1 1   10   29   11 o   72.544   2.5804   53.163   3.7392   55.535   5.2480   50.716   5.3290   74.210   3.5359   70.879   3.7593 3.331429 5.160896 
1 1 1   10   29   12 o   96.762   3.0553   94.804   5.9095   90.633   8.2421   99.215   8.4775   94.563   4.3580   98.961   4.2833 -4.398224 6.110509 
1 1 1   10   29   13 o   72.852   3.4305   53.979   4.9756   53.974   6.7260   53.986   7.3947   72.907   4.6128   72.798   5.0789 0.1086884 6.860940 
1 1 1   10   29   14 o   52.713   3.6727   28.405   3.8024   28.723   4.9508   27.947   5.9376   53.174   4.6553   52.251   5.6818 0.9232178 7.345334 
1 1 1   10   29   15 o   29.314   4.2481   9.0519   2.4503   6.7288   3.4190   11.505   3.5135   25.064   6.6925   33.563   5.2341 -8.499315 8.496167 
1 1 1   10   29   16 o  146.615   2.8993  218.561   8.2973  220.714   10.666  215.260   13.204  147.761   3.6093  145.469   4.5385 2.292587 5.798698 
1 1 1   10   29   17 o   74.499   3.1677   56.392   4.7126   52.213   6.5527   60.870   6.7826   71.616   4.5749   77.382   4.3825 -5.765648 6.335307 
1 1 1   10   29   18 o   43.954   3.3402   19.498   2.8968   18.518   3.7606   20.927   4.5428   42.666   4.4070   45.243   5.0205 -2.577038 6.680372 
1 1 1   10   29   19 o   74.033   4.1495   56.288   6.1243   60.082   9.1174   53.169   8.2670   76.251   5.9786   71.815   5.7558 4.436234 8.298961 
1 1 1   10   29   20 o   64.417   2.9210   42.506   3.6061   43.306   4.5236   41.111   5.9726   65.417   3.4576   63.417   4.7090 1.999649 5.842046 
1 1 1   10   29   21 o   37.583   4.5554   16.918   2.8045   19.066   3.3005   11.340   5.3195   43.307   3.8106   31.859   8.2756 11.44782 9.110751 
1 1 1   10   29   22 o   42.812   4.1570   19.800   3.3498   14.816   4.8483   24.352   4.6335   36.949   6.8168   48.675   4.7596 -11.72609 8.314049 
1 1 1   10   29   23 o   26.185   4.4787   7.6707   2.2514   8.2283   2.7760   6.5990   3.8484   27.788   5.1877   24.582   7.3022 3.205891 8.957390 
1 1 1   10   29   24 o   39.244   3.6884   15.835   2.6627   15.589   3.1858   16.406   4.8497   39.025   4.0818   39.463   6.1446 -0.4375954 7.376813 
1 1 1   10   29   25 o   40.903   3.1530   16.354   2.5074   13.603   3.1300   21.280   4.1891   36.386   4.3011   45.420   4.6115 -9.033276 6.306021 
1 1 1   10   29   26 o   23.349   4.4220   5.9338   1.9780   5.9009   2.3461   6.0146   3.6786   23.346   5.1622   23.352   7.1810 -0.5729675E-02 8.843906 
1 1 1   10   29   27 o   76.954   4.3215   63.946   6.5301   56.522   9.8003   69.875   8.7573   72.341   6.7737   81.566   5.3682 -9.224594 8.642940 
1 1 1   10   29   28 o   81.223   3.3975   66.980   5.3182   61.733   6.5842   76.829   9.0206   77.167   4.2662   85.280   5.2888 -8.113052 6.795024 
1 1 1   10   29   29 o   70.704   3.9479   51.713   5.5826   51.713   5.5826  ?   ?    70.704   3.9479  ?   ?       ?      ? 
1 1 1   10   29   30 o   22.593   4.2607   5.2027   1.7440   4.6808   1.9965   6.8827   3.5823   20.687   4.8958   24.500   6.9746 -3.813839 8.521357 
1 1 1   10   29   31 o   35.327   6.5526   14.155   4.4561   14.155   4.4561  ?   ?    35.327   6.5526  ?   ?       ?      ? 
1 1 1   10   29   32 o   27.269   8.4081   9.1036   5.0388   9.1036   5.0388  ?   ?    27.269   8.4081  ?   ?       ?      ? 
1 1 1   10   29   33 o   10.885   5.3615  -7.6483   4.1257  -7.6483   4.1257  ?   ?    10.885   5.3615  ?   ?       ?      ? 
1 1 1   10   29   34 o   24.140   5.2935   7.0698   2.8221   6.6559   4.1112   7.4387   3.8810   23.478   7.6441   24.802   7.3249 -1.324289 10.58703 
1 1 1   10   29   35 o   25.556   5.7867   8.0002   3.2098   7.2377   3.9342   9.5182   5.5511   24.260   7.4193   26.853   8.8824 -2.592903 11.57341 
1 1 1   10   29   36 o   28.970   6.2168   10.322   3.6960   8.6247   4.4463   14.117   6.6488   26.115   7.8678   31.826   9.6277 -5.711777 12.43361 
1 1 1   10   29   37 o   21.159   6.4180   2.9665   4.3194   9.3110   8.4853   0.7474   5.0183   25.426   10.430   16.893   7.4814 8.533125 12.83610 
1 1 1   10   29   38 o   18.557   8.4349   1.0580   6.8411   1.0580   6.8411  ?   ?    18.557   8.4349  ?   ?       ?      ? 
1 1 1   10   29   39 o   24.117   6.9980   7.1906   5.1439   14.609   9.0479   3.6474   6.2527   28.451   11.065   19.784   8.5699 8.667479 13.99591 
1 1 1   10   29   40 o   24.136   6.0348   6.8186   3.3880   4.0588   3.9703   14.212   6.4985   18.574   7.3056   29.697   9.6073 -11.12336 12.06952 
1 1 1   10   29   41 o   14.208   4.5867  -0.3615   2.8450   0.0725   3.5825  -1.1027   4.6815   13.884   6.2239   14.532   6.7391 -0.6483574 9.173446 
1 1 1   10   30    0 o   31.539   4.9241   11.393   3.8369   11.393   3.8369   11.393   3.8369   31.539   6.9637   31.539   6.9637 -0.000000 0.000000 
1 1 1   10   30    1 o   24.001   4.5758   5.9182   2.4155   9.2292   3.4549   2.7519   3.3785   29.542   6.0560   18.460   6.8613 11.08150 9.151595 
1 1 1   10   30    2 o  107.890   2.5385  117.260   5.4659  127.919   7.8324  107.141   7.6313  112.694   3.4751  103.086   3.7014 9.607681 5.077096 
1 1 1   10   30    3 o  109.877   2.5344  121.596   5.5672  126.479   7.9732  116.950   7.7768  112.034   3.5584  107.719   3.6098 4.315201 5.068761 
1 1 1   10   30    4 o   74.603   2.9396   57.465   4.2740   63.390   5.6458   49.511   6.5413   79.310   3.5593   69.896   4.6794 9.413841 5.879236 
1 1 1   10   30    5 o   27.983   4.7290   8.5147   2.6700   11.089   3.6899   5.6856   3.8684   32.466   5.9006   23.501   7.3918 8.965113 9.458053 
1 1 1   10   30    6 o   91.800   2.5476   84.919   4.6754   87.155   6.7363   82.841   6.4943   92.961   3.6232   90.640   3.5825 2.321121 5.095258 
1 1 1   10   30    7 o  132.419   2.8314  176.658   7.3691  174.104   9.5441  180.430   11.596  131.363   3.6327  133.474   4.3439 -2.111374 5.662714 
1 1 1   10   30    8 o   61.016   2.7613   37.671   3.3632   40.394   4.7626   34.962   4.7501   63.241   3.7654   58.791   4.0398 4.449913 5.522524 
1 1 1   10   30    9 o  118.170   2.4927  140.894   5.8912  141.971   8.3403  139.821   8.3225  118.624   3.5154  117.716   3.5350 0.9076385 4.985410 
1 1 1   10   30   10 o   78.900   2.6137   62.847   4.1230   60.490   5.7778   65.291   5.8852   77.386   3.7331   80.414   3.6593 -3.028175 5.227492 
1 1 1   10   30   11 o   32.096   4.2816   11.082   2.6418   7.3219   3.7641   14.733   3.7086   26.138   7.0416   38.054   4.8727 -11.91632 8.563147 
1 1 1   10   30   12 o   52.564   2.9910   27.971   3.1413   28.797   4.5647   27.228   4.3297   53.291   4.2828   51.837   4.1762 1.454567 5.981915 
1 1 1   10   30   13 o   46.257   5.9164   22.912   4.2821   22.865   4.7937   23.099   9.5268   47.325   5.0646   45.189   10.694 2.136200 11.83276 
1 1 1   10   30   14 o   20.401   5.4278   3.1773   2.7766   4.3110   5.2003   2.7253   3.2838   22.621   8.4916   18.180   6.7630 4.441402 10.85560 
1 1 1   10   30   15 o   28.714   4.7740   9.4620   2.8598   4.5296   4.5413   12.703   3.6814   22.200   7.9912   35.227   5.2253 -13.02782 9.547910 
1 1 1   10   30   16 o   36.681   3.7242   14.524   2.5383   18.115   3.4601   10.339   3.7350   42.246   4.0952   31.117   6.2216 11.12946 7.448396 
1 1 1   10   30   17 o   22.995   4.5437   5.6404   2.1601   5.5101   2.8920   5.8050   3.2489   22.693   6.1985   23.298   6.6453 -0.6048985 9.087459 
1 1 1   10   30   18 o   38.635   4.2501   17.010   2.9468   10.055   4.4522   22.432   3.9310   30.316   7.3981   46.955   4.1860 -16.63885 8.500230 
1 1 1   10   30   19 o   41.609   3.4166   17.711   2.7909   17.485   3.6088   18.048   4.4023   41.377   4.3608   41.841   5.2608 -0.4636879 6.833259 
1 1 1   10   30   20 f   32.149   4.4278   11.442   2.7277   13.607   3.6282   8.6274   4.1368   36.339   4.9921   27.958   7.3144 8.381184 8.855620 
1 1 1   10   30   21 o   74.575   2.8068   54.735   4.0933   47.746   5.1675   66.505   6.7062   68.481   3.7730   80.669   4.1566 -12.18793 5.613620 
1 1 1   10   30   22 f   89.024   2.7467   78.675   4.7679   71.498   6.0000   90.972   7.8538   83.808   3.5796   94.240   4.1669 -10.43213 5.493354 
1 1 1   10   30   23 o   25.622   4.7466   6.8755   2.2846   6.3796   2.6981   8.1318   4.2943   24.254   5.6600   26.990   7.6213 -2.736099 9.493145 
1 1 1   10   30   24 o   16.857   5.0526   1.0022   2.7753  -1.1064   5.3921   1.7622   3.2370   17.261   7.6892   16.453   6.5568 0.8076305 10.10524 
1 1 1   10   30   25 o   63.464   3.1952   42.147   3.9991   45.726   5.3922   37.773   5.9618   66.705   4.0418   60.223   4.9498 6.481709 6.390375 
1 1 1   10   30   26 o   26.869   4.4400   8.6718   2.3896   10.644   2.9535   4.9340   4.0658   32.004   4.6143   21.734   7.5869 10.26955 8.879936 
1 1 1   10   30   27 o   64.076   3.3273   41.195   4.0975   37.001   5.0370   49.399   7.0451   59.732   4.2163   68.419   5.1485 -8.687428 6.654670 
1 1 1   10   30   28 o   34.967   5.2030   14.054   3.5272   12.358   4.8743   15.919   5.1105   32.542   7.6162   37.392   7.0907 -4.849964 10.40595 
1 1 1   10   30   29 o   19.281   5.4078   4.0906   2.1692   4.0906   2.1692  ?   ?    19.281   5.4078  ?   ?       ?      ? 
1 1 1   10   30   30 o   16.527   5.1674   2.9400   1.8943   2.9400   1.8943  ?   ?    16.527   5.1674  ?   ?       ?      ? 
1 1 1   10   30   31 o   18.130   4.8450   3.6155   1.7910   3.6155   1.7910  ?   ?    18.130   4.8450  ?   ?       ?      ? 
1 1 1   10   30   32 o   20.341   4.9523   2.8284   2.6978   8.9505   4.4763  -0.6639   3.3808   27.083   7.8247   13.599   6.0724 13.48439 9.904545 
1 1 1   10   30   33 o   29.337   5.1929   9.7852   3.1357   15.641   4.9756   5.9270   4.0387   36.316   7.1038   22.358   7.5764 13.95804 10.38583 
1 1 1   10   30   34 o   18.061   5.1092   2.2608   3.2128   5.3524   3.8062  -5.4009   5.9918   21.307   7.3500   14.816   7.0989 6.490812 10.21843 
1 1 1   10   30   35 o   32.644   7.1657   12.593   4.9106   24.669   9.3138   7.9440   5.7792   40.518   11.149   24.771   9.0050 15.74688 14.33140 
1 1 1   10   30   36 o   32.082   7.2735   15.038   5.0104   18.012   9.2086   13.787   5.9717   32.651   11.416   31.513   9.0160 1.137264 14.54694 
1 1 1   10   30   37 o   28.162   7.0846   11.862   5.0615   17.360   7.9195   8.0654   6.5811   32.523   10.609   23.801   9.3919 8.721680 14.16918 
1 1 1   10   30   38 o   15.011   4.7909  -1.2793   3.1440  -4.3717   4.2209   2.5744   4.7119   12.199   5.8722   17.823   7.5716 -5.623641 9.581882 
1 1 1   10   30   39 f   18.858   5.7706   3.4993   3.9627   2.1999   6.6722   4.2074   4.9254   18.568   8.4003   19.149   7.9143 -0.5816097 11.54128 
1 1 1   10   30   40 o   18.928   5.2855   4.3435   2.9916   5.1546   3.7753   2.9746   4.9043   19.953   7.2758   17.903   7.6687 2.050470 10.57100 
1 1 1   10   31    0 o   13.016   5.5038   1.9622   3.5212   1.9622   3.5212   1.9622   3.5212   13.016   7.7835   13.016   7.7835 -0.000000 0.000000 
1 1 1   10   31    1 o   36.315   3.7846   13.468   2.7458   13.676   3.8150   13.245   3.9551   36.625   5.2083   36.006   5.4923 0.6191673 7.569110 
1 1 1   10   31    2 o   86.918   2.8679   77.000   4.9207   80.410   6.5460   72.569   7.4616   89.240   3.6676   84.596   4.4101 4.643669 5.735885 
1 1 1   10   31    3 o   42.967   3.6670   18.387   3.1049   16.417   3.9949   21.393   4.9344   40.160   4.9736   45.774   5.3899 -5.613747 7.334026 
1 1 1   10   31    4 o   85.830   2.9452   76.450   4.9023   84.435   6.4256   65.329   7.5831   91.481   3.5120   80.179   4.7288 11.30155 5.890322 
1 1 1   10   31    5 f   53.726   3.1216   29.462   3.3267   27.437   4.9231   31.164   4.5130   51.959   4.7374   55.493   4.0663 -3.533443 6.243222 
1 1 1   10   31    6 o  114.433   2.5502  132.286   5.8208  144.729   8.2929  120.203   8.1722  119.783   3.4616  109.083   3.7459 10.70024 5.100441 
1 1 1   10   31    7 o   84.693   2.5840   72.409   4.3758   74.823   6.2437   70.078   6.1343   86.086   3.6264   83.299   3.6821 2.787201 5.168041 
1 1 1   10   31    8 o  147.858   2.6100  221.008   7.7048  237.342   10.948  204.982   10.845  153.322   3.5704  142.394   3.8080 10.92848 5.219994 
1 1 1   10   31    9 o   83.090   2.9341   71.711   4.7306   79.333   6.2105   61.179   7.3010   88.640   3.5032   77.541   4.7079 11.09940 5.868289 
1 1 1   10   31   10 o   21.565   4.8571   4.7125   2.5209   6.7700   3.3311   1.9549   3.8564   25.113   6.5607   18.018   7.1641 7.094786 9.714279 
1 1 1   10   31   11 f   81.184   2.6031   66.682   4.2229   66.999   5.8590   66.338   6.0919   81.406   3.5987   80.962   3.7622 0.4438019 5.206179 
1 1 1   10   31   12 o   57.381   3.6161   34.406   3.9016   36.042   4.8358   31.355   6.6042   59.613   4.0560   55.148   5.9877 4.464897 7.232117 
1 1 1   10   31   13 o   64.709   3.0773   42.628   3.9152   42.264   6.1069   42.881   5.1017   64.375   4.7432   65.043   3.9218 -0.6685867 6.154535 
1 1 1   10   31   14 f   77.112   2.8812   59.483   4.3716   55.754   5.6253   65.170   6.9465   74.183   3.7915   80.042   4.3393 -5.859322 5.762384 
1 1 1   10   31   15 f   24.550   4.9929   6.6674   2.6713   4.1299   4.2681   8.3016   3.4252   21.330   7.7402   27.770   6.3090 -6.439568 9.985716 
1 1 1   10   31   16 o   86.839   2.8184   77.983   4.7505   70.291   7.4699   83.206   6.1557   82.990   4.5005   90.688   3.3939 -7.698082 5.636731 
1 1 1   10   31   17 o   38.918   4.3069   17.086   3.0444   11.496   4.6883   21.162   4.0032   32.330   7.4061   45.506   4.3986 -13.17577 8.613782 
1 1 1   10   31   18 o   26.970   4.8405   8.0026   2.5972   7.6493   4.0080   8.2583   3.4101   26.376   7.3356   27.565   6.3176 -1.188616 9.681072 
1 1 1   10   31   19 o   55.691   3.5008   32.290   3.5312   32.755   4.2087   31.186   6.4899   56.741   3.7086   54.641   5.9387 2.100643 7.001590 
1 1 1   10   31   20 o   48.387   4.3827   26.640   3.7799   31.967   4.8697   18.567   5.9951   55.810   4.3628   40.963   7.6025 14.84657 8.765370 
1 1 1   10   31   21 o   38.153   3.5150   15.069   2.6812   14.938   3.8313   15.194   3.7535   37.971   5.0450   38.334   4.8958 -0.3627014 7.029984 
1 1 1   10   31   22 o   18.513   4.3855   2.6160   2.2067  -0.6578   3.0496   6.2136   3.1969   13.259   5.8573   23.766   6.5285 -10.50701 8.770905 
1 1 1   10   31   23 o   44.435   3.4652   20.401   3.0651   17.919   4.1606   23.347   4.5327   41.458   5.0180   47.412   4.7801 -5.954288 6.930315 
1 1 1   10   31   24 o   48.501   5.9313   27.075   4.3824   27.379   4.9011   25.863   9.7886   51.322   4.7749   45.679   10.859 5.642368 11.86265 
1 1 1   10   31   25 o   74.746   3.0286   58.305   4.3130   59.339   5.3772   56.439   7.2218   76.100   3.5330   73.392   4.9200 2.707832 6.057126 
1 1 1   10   31   26 f   76.227   2.8519   60.248   4.2255   60.606   5.3932   59.681   6.7998   76.834   3.5097   75.619   4.4960 1.214455 5.703705 
1 1 1   10   31   27 o   75.643   4.1637   58.416   4.8420   56.556   5.3291   67.215   11.593   74.119   3.5950   77.168   7.5114 -3.049065 8.327353 
1 1 1   10   31   28 o   37.364   6.0937   17.039   3.2248   17.200   3.4441   15.899   9.1858   40.614   4.2400   34.115   11.426 6.499847 12.18744 
1 1 1   10   31   29 o   27.366   6.8384   9.5724   4.6501   10.760   5.4366   6.3338   8.9761   29.432   8.6622   25.300   10.584 4.131508 13.67674 
1 1 1   10   31   30 o   29.565   4.1322   10.507   2.2369   12.194   2.7690   7.3360   3.7954   34.169   4.0519   24.961   7.2029 9.207695 8.264376 
1 1 1   10   31   31 o   29.132   4.0208   8.9965   2.1304   8.2650   2.5391   10.736   3.9155   27.897   4.5508   30.368   6.6300 -2.470278 8.041525 
1 1 1   10   31   32 o   26.859   4.9475   6.8648   3.3749  -0.6047   4.4063   17.466   5.2493   15.332   6.8872   38.386   7.1048 -23.05359 9.895012 
1 1 1   10   31   33 o   56.493   4.8856   34.370   4.9602   44.531   9.7555   30.827   5.7604   60.151   8.1091   52.835   5.4513 7.315884 9.771115 
1 1 1   10   31   34 o   20.160   5.6953   3.8793   3.7943  -3.5065   7.4470   6.4688   4.4096   17.411   8.1960   22.909   7.9103 -5.498133 11.39065 
1 1 1   10   31   35 o   20.996   6.1000   4.7822   4.1843   1.5356   7.3662   6.3288   5.0841   19.602   8.8494   22.391   8.3980 -2.788984 12.19994 
1 1 1   10   31   36 o   18.219   5.1895   3.1327   3.0076   5.0384   4.1629   1.0520   4.3500   20.321   7.6036   16.118   7.0648 4.202990 10.37909 
1 1 1   10   31   37 o   25.787   6.8102   7.2196   4.0314   4.3240   4.5286   18.276   8.8492   19.506   7.7610   32.068   11.193 -12.56218 13.62049 
1 1 1   10   31   38 o   19.555   5.9021   4.2766   4.0550   2.7317   6.9648   5.0687   4.9874   19.066   8.6065   20.043   8.0787 -0.9765396 11.80416 
1 1 1   10   31   39 o   13.198   4.3502  -1.7968   2.8395  -0.9285   4.0625  -2.6263   3.9705   13.834   6.3616   12.562   5.9351 1.271584 8.700316 
1 1 1   10   32    0 o   48.749   3.8407   24.903   5.1817   24.903   5.1817   24.903   5.1817   48.749   5.4316   48.749   5.4316 -0.000000 0.000000 
1 1 1   10   32    1 o   33.135   4.5919   11.318   2.9754   6.2401   3.9492   17.985   4.5249   24.340   7.4314   41.931   5.3958 -17.59084 9.183710 
1 1 1   10   32    2 o   51.227   3.4548   26.443   3.5062   24.717   4.5964   28.845   5.4221   49.293   4.6624   53.162   5.0996 -3.868828 6.909700 
1 1 1   10   32    3 o   84.482   2.6507   72.239   4.4748   69.544   6.3733   74.860   6.2842   82.902   3.8438   86.061   3.6510 -3.159431 5.301426 
1 1 1   10   32    4 o   45.726   3.7725   21.405   3.4471   21.676   4.7968   21.116   4.9571   46.050   5.2082   45.402   5.4591 0.6476097 7.545025 
1 1 1   10   32    5 o  113.516   2.5808  130.288   5.8593  130.985   8.2959  129.596   8.2768  113.821   3.6443  113.212   3.6554 0.6089249 5.161697 
1 1 1   10   32    6 o   64.228   2.8264   41.768   3.6281   42.877   5.2526   40.757   5.0173   65.033   4.0384   63.423   3.9555 1.610706 5.652781 
1 1 1   10   32    7 o   55.878   3.3696   31.350   3.7316   35.460   5.7716   28.399   4.8915   58.947   4.8955   52.808   4.6314 6.138901 6.739144 
1 1 1   10   32    8 o   75.394   2.7010   57.507   4.0710   59.617   5.8586   55.536   5.6610   76.731   3.8176   74.057   3.8220 2.673645 5.402038 
1 1 1   10   32    9 o   64.993   2.7526   42.645   3.5668   47.688   5.2030   38.173   4.8991   68.627   3.7908   61.358   3.9922 7.268776 5.505242 
1 1 1   10   32   10 o  123.921   2.5561  155.464   6.3298  162.068   8.9263  148.785   8.9772  126.605   3.5253  121.238   3.7023 5.367615 5.112205 
1 1 1   10   32   11 o   48.716   3.9449   24.980   3.5873   26.154   4.4172   22.705   6.1480   50.701   4.3561   46.730   6.5781 3.970684 7.889727 
1 1 1   10   32   12 o   72.862   4.7201   56.903   5.9830   58.759   7.0055   51.903   11.501   75.891   4.6155   69.832   8.2350 6.058830 9.440261 
1 1 1   10   32   13 o   46.727   3.3003   22.655   3.0280   18.284   4.3657   26.707   4.2033   42.203   5.1723   51.252   4.1007 -9.049118 6.600628 
1 1 1   10   32   14 o   27.402   4.8814   8.1074   2.6430   7.6975   3.4389   8.6990   4.1312   26.631   6.5037   28.173   7.2811 -1.542513 9.762843 
1 1 1   10   32   15 o   57.979   3.1405   34.062   3.5665   32.790   4.5651   36.054   5.7136   56.722   4.0241   59.236   4.8227 -2.514145 6.281065 
1 1 1   10   32   16 o   51.685   3.0054   27.300   3.1061   26.558   4.3584   28.065   4.4277   50.965   4.2759   52.404   4.2245 -1.439026 6.010819 
1 1 1   10   32   17 o   54.994   4.3634   31.727   4.4686   31.659   7.8768   31.759   5.4264   54.475   7.2298   55.513   4.8874 -1.038383 8.726785 
1 1 1   10   32   18 o   38.024   5.5326   17.058   3.8228   12.988   6.8066   18.934   4.6203   33.395   9.6490   42.653   5.4161 -9.257999 11.06514 
1 1 1   10   32   19 o   51.348   4.3984   27.695   3.8624   28.005   7.8114   27.595   4.4436   50.835   7.6830   51.861   4.2842 -1.025051 8.796765 
1 1 1   10   32   20 o   39.127   4.0518   16.149   3.1505   17.311   4.3374   14.851   4.5838   40.752   5.3218   37.503   6.1113 3.248734 8.103646 
1 1 1   10   32   21 o   74.225   2.9623   57.382   4.2327   59.409   5.3701   54.056   6.8780   76.289   3.5196   72.160   4.7658 4.128319 5.924514 
1 1 1   10   32   22 o   24.137   4.7116   6.5764   2.3245   7.1108   2.9206   5.6528   3.8394   25.470   5.8528   22.804   7.3853 2.665892 9.423265 
1 1 1   10   32   23 o   17.550   4.5910   2.0563   2.2535  -0.0419   2.9503   4.9951   3.4916   13.602   5.8893   21.498   7.0446 -7.896352 9.182089 
1 1 1   10   32   24 o   65.101   3.4861   43.522   4.1022   42.185   4.8324   46.969   7.7607   64.004   3.7751   66.198   5.8617 -2.194550 6.972191 
1 1 1   10   32   25 o   67.169   4.6413   45.632   5.1416   42.788   5.7575   56.834   11.425   63.975   4.4999   70.362   8.1190 -6.387676 9.282578 
1 1 1   10   32   26 o   33.680   5.8679   15.715   3.2754   16.891   3.5156   7.9764   9.0156   40.230   4.3694   27.130   10.892 13.09959 11.73589 
1 1 1   10   32   27 f   26.390   5.7166   8.1797   2.4996   8.4658   2.5980   4.6168   9.1687   28.353   4.5815   24.427   10.475 3.925476 11.43326 
1 1 1   10   32   28 o   24.237   4.4358   6.3813   2.1146   5.2716   2.6457   8.3442   3.5187   21.590   5.9426   26.884   6.5871 -5.293606 8.871572 
1 1 1   10   32   29 o   54.989   3.1697   31.392   3.3815   29.783   4.2489   34.171   5.5846   53.409   3.9777   56.568   4.9361 -3.159019 6.339357 
1 1 1   10   32   30 o   36.910   5.4510   16.324   4.0298   9.6334   5.4743   24.238   5.9539   27.441   8.8119   46.378   6.4190 -18.93621 10.90192 
1 1 1   10   32   31 o   57.843   6.2578   43.613   6.2518   36.762   10.912   46.961   7.6278   50.795   11.050   64.890   5.8775 -14.09446 12.51560 
1 1 1   10   32   32 o   13.905   3.9570   0.3286   1.2776  -0.2718   1.3819   3.8598   3.3514   8.9546   3.9510   18.856   6.8572 -9.901299 7.914008 
1 1 1   10   32   33 o   30.957   6.7084   13.896   4.2276   10.946   10.945   14.414   4.5834   27.175   11.542   34.740   6.8404 -7.564293 13.41682 
1 1 1   10   32   34 o   17.120   5.1902   1.6842   3.2193   2.8182   4.4494   0.4385   4.6636   18.090   7.5021   16.149   7.1745 1.940660 10.38049 
1 1 1   10   32   35 o   17.133   5.1399   2.1569   3.0619   2.0360   4.4627   2.2644   4.2087   17.147   7.3291   17.118   7.2083 0.2873993E-01 10.27983 
1 1 1   10   32   36 o   22.557   6.4666   6.2705   3.8624   5.7756   4.2584   8.5660   9.1717   21.194   7.7274   23.920   10.371 -2.726711 12.93313 
1 1 1   10   32   37 o   25.880   6.3981   11.066   4.4989   5.9691   8.0979   13.341   5.4108   21.495   9.5136   30.266   8.5577 -8.771381 12.79624 
1 1 1   10   32   38 o   17.647   5.1233   2.5572   3.2272  -1.9801   4.9625   5.8823   4.2481   14.382   6.7501   20.911   7.7089 -6.528234 10.24652 
1 1 1   10   33    0 o   71.488   3.4014   52.304   6.8143   52.304   6.8143   52.304   6.8143   71.488   4.8103   71.488   4.8103 -0.000000 0.000000 
1 1 1   10   33    1 o  101.973   2.8810  105.406   5.7466  105.930   9.1374  105.063   7.3914  102.031   4.4778  101.915   3.6262 0.1156998 5.761947 
1 1 1   10   33    2 o   21.743   4.7871   4.0360   2.6147   8.4454   3.8723   0.3407   3.5448   27.937   6.9503   15.549   6.5847 12.38791 9.574172 
1 1 1   10   33    3 o   50.509   3.1082   25.943   3.1384   27.014   4.4681   24.900   4.4091   51.550   4.3338   49.468   4.4565 2.081459 6.216300 
1 1 1   10   33    4 o   66.022   2.8819   44.301   3.7885   49.543   5.3991   39.218   5.3173   69.924   3.8607   62.120   4.2799 7.804642 5.763838 
1 1 1   10   33    5 o   43.960   3.4503   19.805   2.9989   16.207   4.1846   23.604   4.2998   39.765   5.2617   48.154   4.4646 -8.389099 6.900599 
1 1 1   10   33    6 o   74.566   2.6704   56.371   3.9787   58.807   5.6043   53.896   5.6496   76.217   3.6766   72.916   3.8740 3.300507 5.340899 
1 1 1   10   33    7 o   98.291   2.5725   97.806   5.0566   98.336   7.1122   97.264   7.1907   98.570   3.6077   98.011   3.6683 0.5589981 5.145063 
1 1 1   10   33    8 o  122.128   2.5647  151.031   6.2624  146.400   8.8371  155.703   8.8758  120.227   3.6752  124.029   3.5781 -3.801865 5.129310 
1 1 1   10   33    9 o   98.392   2.5513   98.066   5.0138  104.759   7.1382   91.548   7.0437  101.741   3.5081   95.044   3.7055 6.696808 5.102670 
1 1 1   10   33   10 o   65.364   2.7316   43.415   3.5673   45.488   5.0305   41.319   5.0594   66.961   3.7563   63.766   3.9671 3.194885 5.463287 
1 1 1   10   33   11 o   53.317   3.9954   29.389   4.2224   29.147   5.6031   29.708   6.4233   53.181   5.2679   53.453   6.0084 -0.2714500 7.990706 
1 1 1   10   33   12 o   17.698   4.8668   2.2465   2.4882   1.4418   3.7492   2.8799   3.3263   17.063   6.9554   18.334   6.8092 -1.270351 9.733623 
1 1 1   10   33   13 o   35.542   4.5833   13.981   3.0532   11.524   4.8646   15.578   3.9218   32.215   7.6533   38.868   5.0451 -6.652550 9.166548 
1 1 1   10   33   14 o   37.430   4.1007   14.212   3.0200   16.840   4.8317   12.527   3.8690   40.136   6.0192   34.725   5.5708 5.410061 8.201499 
1 1 1   10   33   15 o   29.804   5.2741   9.9318   3.1229   9.4238   4.7447   10.320   4.1480   28.998   7.9478   30.610   6.9351 -1.611238 10.54816 
1 1 1   10   33   16 o   96.924   4.0052   97.190   7.1096  100.733   13.038   95.691   8.4815   97.332   6.6977   96.516   4.3939 0.8158493 8.010350 
1 1 1   10   33   17 o   19.560   5.1173   3.3439   2.7115   1.9296   3.9438   4.6118   3.7341   17.850   7.1884   21.271   7.2851 -3.420954 10.23452 
1 1 1   10   33   18 o   75.074   2.7878   57.066   4.1103   54.525   5.2831   60.961   6.5425   73.119   3.6127   77.028   4.2468 -3.909203 5.575538 
1 1 1   10   33   19 o   31.996   4.8089   11.399   3.0404   8.8463   4.3837   13.765   4.2206   27.913   7.6346   36.079   5.8492 -8.165281 9.617746 
1 1 1   10   33   20 o   29.526   5.6291   9.7036   3.4087   12.537   5.2426   7.6286   4.4865   33.057   8.0037   25.996   7.9176 7.061441 11.25823 
1 1 1   10   33   21 o   47.702   4.6843   25.442   3.9378   26.535   4.7607   23.073   7.0073   50.487   4.7148   44.918   8.0957 5.568806 9.368561 
1 1 1   10   33   22 o   25.260   5.8746   6.3398   3.0157   5.3094   3.4367   9.7901   6.2884   21.917   6.9762   28.603   9.4539 -6.685932 11.74923 
1 1 1   10   33   23 o   55.658   3.6600   30.378   3.7092   27.253   4.3315   38.973   7.1825   51.205   4.2296   60.111   5.9743 -8.905979 7.319952 
1 1 1   10   33   24 o   21.001   5.4212   2.3273   2.3879   0.9386   2.6090   9.4955   5.9274   14.010   5.7716   27.991   9.1786 -13.98120 10.84240 
1 1 1   10   33   25 o   35.899   3.7891   12.983   2.6376   10.582   3.2790   17.385   4.4399   31.533   5.1993   40.266   5.5132 -8.732952 7.578182 
1 1 1   10   33   26 o   39.387   3.5017   15.935   2.6560   14.456   3.2789   18.758   4.5293   37.068   4.4227   41.705   5.4303 -4.636086 7.003458 
1 1 1   10   33   27 o   46.939   3.2921   21.869   2.9118   19.278   3.4920   27.783   5.2751   42.967   4.0636   50.911   5.1807 -7.944092 6.584294 
1 1 1   10   33   28 o   13.096   4.0025  -1.4706   1.5997  -2.5675   1.7795   3.1502   3.6523   7.8581   3.7901   18.335   7.0510 -10.47649 8.005060 
1 1 1   10   33   29 o   16.008   4.6027   1.9106   2.2511   3.0818   2.4587  -4.1572   5.5967   17.052   5.9049   14.964   7.0620 2.087448 9.205417 
1 1 1   10   33   30 f   13.786   4.2614   0.2769   2.1175   0.7255   2.5293  -0.7741   3.8715   13.307   5.5951   14.264   6.4290 -0.9569035 8.522752 
1 1 1   10   33   31 o   27.584   4.8574   8.7891   2.5244   8.0992   3.0406   10.320   4.5290   26.468   5.8968   28.700   7.7204 -2.231991 9.714809 
1 1 1   10   33   32 o   31.694   3.9592   10.830   2.2242   10.094   2.6203   12.727   4.2074   30.734   4.2629   32.654   6.6729 -1.920206 7.918379 
1 1 1   10   33   33 o   39.544   3.0606   13.303   2.1439   8.3662   2.4704   28.365   4.3149   27.758   4.4500   51.330   4.2032 -23.57221 6.121166 
1 1 1   10   33   34 o   30.935   5.2197   12.518   3.4327   7.6297   4.9336   17.104   4.7791   23.729   8.3503   38.140   6.2652 -14.41063 10.43935 
1 1 1   10   33   35 o   32.865   6.8388   11.292   5.0897   2.9641   5.9060   35.328   10.033   18.890   8.2564   46.839   10.904 -27.94901 13.67755 
1 1 1   10   33   36 o   20.761   5.4267   4.2108   3.6231  -2.5142   5.1533   10.784   5.0950   14.380   6.7834   27.143   8.4723 -12.76279 10.85330 
1 1 1   10   33   37 o   22.043   6.4532   6.6034   4.0507   8.2557   9.6514   6.2501   4.4628   22.770   10.211   21.317   7.8932 1.452818 12.90631 
1 1 1   10   34    0 o   66.803   2.9376   45.516   5.5063   45.516   5.5063   45.516   5.5063   66.803   4.1544   66.803   4.1544 -0.000000 0.000000 
1 1 1   10   34    1 o   91.815   2.6514   85.353   4.8653   89.522   7.0247   81.509   6.7449   93.971   3.7377   89.659   3.7614 4.311638 5.302733 
1 1 1   10   34    2 o   67.275   3.1156   46.119   4.1352   46.205   6.3939   46.057   5.4217   67.224   4.7557   67.326   4.0265 -0.1023178 6.231290 
1 1 1   10   34    3 o   40.127   4.0680   16.550   3.2312   17.239   4.9757   16.048   4.2491   40.763   6.1032   39.490   5.3800 1.273521 8.135911 
1 1 1   10   34    4 o   58.918   3.4311   35.711   3.9008   34.912   6.3742   36.189   4.9322   58.198   5.4762   59.637   4.1352 -1.438259 6.862134 
1 1 1   10   34    5 o   81.075   2.7237   66.774   4.4153   65.896   6.2863   67.629   6.2029   80.532   3.9030   81.617   3.8000 -1.085609 5.447315 
1 1 1   10   34    6 o   41.022   3.5867   17.328   2.9374   16.739   4.2343   17.874   4.0783   40.308   5.2523   41.736   4.8858 -1.427509 7.173428 
1 1 1   10   34    7 o   59.609   4.0742   36.585   4.8224   34.534   6.3821   39.315   7.3621   57.765   5.5241   61.453   5.9900 -3.687729 8.148421 
1 1 1   10   34    8 o   63.950   3.2617   41.371   4.0117   43.982   6.7431   39.941   4.9912   65.290   5.1639   62.609   3.9860 2.681026 6.523370 
1 1 1   10   34    9 o   27.757   4.9197   9.4162   2.8694   3.6153   5.2885   11.836   3.4159   21.630   8.4501   33.883   5.0408 -12.25249 9.839393 
1 1 1   10   34   10 o   97.333   3.3468   97.779   6.4825  103.280   8.9122   91.600   9.4463  100.411   4.4378   94.255   5.0110 6.155815 6.693635 
1 1 1   10   34   11 f   38.526   5.5086   18.387   3.6445   11.810   7.0390   20.796   4.2600   32.086   9.9469   44.966   4.7368 -12.88057 11.01716 
1 1 1   10   34   12 o   18.231   5.1954   1.9046   2.6991   2.7643   4.9623   1.5433   3.2166   20.244   8.1003   16.218   6.5082 4.026026 10.39088 
1 1 1   10   34   13 o   28.132   4.6954   8.7577   2.6143   7.2272   3.7324   10.232   3.6629   25.572   7.0670   30.691   6.1843 -5.118996 9.390853 
1 1 1   10   34   14 f   72.821   3.3385   52.032   4.4935   48.062   5.3258   61.840   8.3711   68.598   3.8819   77.043   5.4327 -8.445015 6.677094 
1 1 1   10   34   15 o   33.130   7.5232   12.282   4.8723   12.282   4.8723  ?   ?    33.130   7.5232  ?   ?       ?      ? 
1 1 1   10   34   16 o   42.387   6.7441   19.274   5.7172   19.274   5.7172  ?   ?    42.387   6.7441  ?   ?       ?      ? 
1 1 1   10   34   17 o   18.887   5.8711   1.0471   3.1509   1.3670   3.3763  -1.1111   8.7696   16.145   6.5940   21.629   9.7159 -5.484447 11.74224 
1 1 1   10   34   18 o   14.617   4.8258  -2.5243   2.7717  -2.6865   3.1207  -1.9183   6.0312   11.603   5.4275   17.631   7.9810 -6.027489 9.651627 
1 1 1   10   34   19 o   45.936   4.4114   21.867   4.0529   21.867   4.0529  ?   ?    45.936   4.4114  ?   ?       ?      ? 
1 1 1   10   34   20 o   47.472   4.2638   23.376   4.0482   23.376   4.0482  ?   ?    47.472   4.2638  ?   ?       ?      ? 
1 1 1   10   34   21 o   99.823   5.1410  110.423   10.199   94.965   13.895  128.476   15.016   91.874   7.5620  107.772   6.9668 -15.89759 10.28201 
1 1 1   10   34   22 o   72.475   3.2905   56.739   4.6003   46.548   7.0609   64.255   6.0641   66.109   5.3403   78.841   3.8458 -12.73112 6.580920 
1 1 1   10   34   23 o   57.377   2.9634   34.169   3.3839   33.346   4.5440   35.194   5.0702   56.699   4.0071   58.054   4.3668 -1.354790 5.926748 
1 1 1   10   34   24 o   31.534   4.4434   12.037   2.6497   14.949   3.4166   7.6425   4.1971   37.669   4.5351   25.399   7.6425 12.26951 8.886774 
1 1 1   10   34   25 o   22.901   5.0136   6.0884   2.5423   6.6047   3.4568   5.4803   3.7520   23.850   6.8715   21.953   7.3025 1.896387 10.02719 
1 1 1   10   34   26 o   13.237   4.0783  -0.3139   2.1168   1.2309   2.7322  -2.6337   3.3482   14.517   5.9309   11.957   5.5996 2.560454 8.156680 
1 1 1   10   34   27 o   27.840   4.9056   9.5714   2.6901   10.647   3.3327   7.5597   4.5573   30.820   5.6147   24.861   8.0457 5.959064 9.811099 
1 1 1   10   34   28 o   52.090   3.7993   26.942   3.6010   23.415   4.1901   36.909   7.0428   46.876   4.4693   57.304   6.1451 -10.42786 7.598503 
1 1 1   10   34   29 o   47.410   3.7634   24.314   3.5373   21.732   4.6436   27.884   5.4598   44.547   5.2121   50.273   5.4301 -5.726543 7.526756 
1 1 1   10   34   30 f   29.427   4.6435   9.4953   2.5047   8.1064   2.9940   12.734   4.5719   26.515   5.8050   32.339   7.2491 -5.823662 9.286950 
1 1 1   10   34   31 o   38.632   3.5796   14.894   2.6309   11.383   3.1858   22.423   4.6650   32.226   4.9430   45.038   5.1790 -12.81155 7.159288 
1 1 1   10   34   32 o   16.861   4.3656   3.0556   1.7933   3.1625   2.0797   2.7456   3.5407   16.683   5.4368   17.038   6.8320 -0.3549252 8.731267 
1 1 1   10   34   33 o   46.694   3.4596   19.568   2.6411   9.1226   3.1256   45.646   4.9387   27.843   5.8036   65.545   3.7674 -37.70210 6.919150 
1 1 1   10   34   34 o   24.162   5.0308   7.4350   3.2576   0.5124   4.7597   13.535   4.4681   15.887   7.1462   32.436   7.0831 -16.54896 10.06168 
1 1 1   10   34   35 o   37.909   4.8691   18.384   3.5580   8.6021   4.8170   30.129   5.2783   24.425   8.2742   51.392   5.1353 -26.96645 9.738296 
1 1 1   10   34   36 o   21.839   6.3301   7.1140   4.5150   3.2729   9.0648   8.3813   5.2068   20.077   9.3365   23.601   8.5506 -3.523142 12.66026 
1 1 1   10   35    0 o   30.537   7.7492   12.907   6.1047   12.907   6.1047   12.907   6.1047   30.537   10.959   30.537   10.959 -0.000000 0.000000 
1 1 1   10   35    1 o   68.577   4.0024   48.970   5.4714   53.320   7.7323   44.608   7.7433   71.755   5.3880   65.400   5.9200 6.355598 8.004771 
1 1 1   10   35    2 o   52.283   4.7747   29.042   4.9567   31.545   6.8460   26.284   7.1861   54.869   6.2385   49.698   7.2299 5.171516 9.549335 
1 1 1   10   35    3 o   47.948   4.7876   24.475   4.5494   21.974   6.6342   26.695   6.2506   45.407   7.3053   50.488   6.1902 -5.081741 9.575259 
1 1 1   10   35    4 o   44.884   6.5454   21.070   5.4967   30.810   9.4954   16.160   6.7410   52.114   9.4587   37.653   9.0500 14.46119 13.09087 
1 1 1   10   35    5 o   47.125   6.3998   23.743   5.6166   30.591   9.5662   20.141   6.9384   51.827   9.5899   42.423   8.4774 9.404018 12.79968 
1 1 1   10   35    6 o   57.461   5.5016   37.410   5.7837   29.452   9.1528   42.700   7.4624   50.947   9.3302   63.975   5.8322 -13.02821 11.00311 
1 1 1   10   35    7 o   51.477   4.2025   26.358   3.9757   24.407   4.6953   31.302   7.4731   48.667   4.8240   54.288   6.8828 -5.621601 8.404995 
1 1 1   10   35    8 o   24.419   5.6692   5.8988   2.9912   4.9827   3.5717   8.0502   5.4736   21.787   7.1249   27.050   8.8202 -5.263599 11.33847 
1 1 1   10   35    9 f   71.439   4.1971   54.613   5.1451   55.753   5.9666   51.305   10.161   73.826   4.0409   69.051   7.3575 4.774864 8.394177 
1 1 1   10   35   10 o  105.395   4.0792  118.279   7.8483  121.528   9.4508  111.061   14.088  108.795   4.3434  101.994   6.9061 6.800652 8.158437 
1 1 1   10   35   11 o   41.540   5.7874   20.900   3.9366   22.447   4.5052   15.906   8.0946   46.611   4.8328   36.468   10.518 10.14262 11.57482 
1 1 1   10   35   12 o   35.254   6.4762   13.540   4.3956   13.540   4.3956  ?   ?    35.254   6.4762  ?   ?       ?      ? 
1 1 1   10   35   13 o   45.893   4.7036   21.805   4.3173   21.805   4.3173  ?   ?    45.893   4.7036  ?   ?       ?      ? 
1 1 1   10   35   14 o   35.983   5.6643   14.828   3.9381   15.069   5.1799   14.497   6.0622   36.689   7.3184   35.278   8.6474 1.411217 11.32856 
1 1 1   10   35   15 o   52.115   4.2540   29.792   3.9159   31.135   4.6466   26.503   7.2744   54.973   4.2263   49.257   7.3842 5.716560 8.508094 
1 1 1   10   35   16 o   60.800   3.9557   38.098   4.3874   36.802   5.1985   41.306   8.1798   59.673   4.3559   61.928   6.6043 -2.255104 7.911437 
1 1 1   10   35   17 o   23.907   4.7579   6.4090   2.3684   6.5248   3.4370   6.3043   3.2683   24.091   6.8233   23.723   6.6328 0.3676949 9.515889 
1 1 1   10   35   18 o   31.178   4.5288   11.354   2.7568   14.903   3.7083   6.9680   4.1219   37.665   4.9228   24.692   7.6030 12.97290 9.057582 
1 1 1   10   35   19 o   26.322   5.0374   7.9702   2.7162   7.7860   3.8102   8.1605   3.8732   26.020   7.1183   26.623   7.1296 -0.6037235 10.07476 
1 1 1   10   35   20 o   12.582   3.9630  -2.1912   2.1307  -4.8468   2.8105   1.3983   3.2675   9.3632   4.5701   15.801   6.4758 -6.437948 7.925983 
1 1 1   10   35   21 o   46.429   4.3578   23.153   4.0205   26.480   6.1086   20.611   5.3403   49.315   6.1934   43.543   6.1322 5.771973 8.715644 
1 1 1   10   35   22 o   65.153   4.2094   45.110   4.7311   48.724   9.5545   43.936   5.4455   65.473   7.2966   64.833   4.1996 0.6396713 8.418820 
1 1 1   10   35   23 o   63.845   4.9589   50.402   5.1437   36.539   9.8809   55.555   6.0243   54.797   9.0159   72.893   4.1323 -18.09660 9.917817 
1 1 1   10   35   24 o   16.683   4.8865   1.6244   2.6664   1.7511   3.7248   1.4914   3.8186   16.763   6.8994   16.604   6.9218 0.1596375 9.773041 
1 1 1   10   35   25 o   21.396   5.0263   4.8547   2.5687   2.9446   3.3649   7.5222   3.9765   17.741   6.7834   25.051   7.4190 -7.310551 10.05263 
1 1 1   10   35   26 o   54.128   3.6632   32.066   3.5507   32.477   4.2142   31.060   6.5924   55.730   3.7809   52.526   6.2754 3.204468 7.326358 
1 1 1   10   35   27 o   17.715   4.7042   3.2560   2.1975   4.0342   2.4827   0.4405   4.7223   18.846   5.9205   16.583   7.3120 2.262333 9.408359 
1 1 1   10   35   28 o   16.791   4.6015   2.5549   2.0520   2.5000   2.4196   2.6955   3.8727   15.863   5.8208   17.718   7.1284 -1.855927 9.202992 
1 1 1   10   35   29 o   79.319   2.9929   64.238   4.6124   55.802   5.7505   79.455   7.7232   72.635   3.9585   86.003   4.4900 -13.36827 5.985832 
1 1 1   10   35   30 o   16.150   4.2551   2.1815   2.2156   4.6564   2.6671  -3.3292   3.9799   19.829   6.1180   12.471   5.9156 7.358453 8.510248 
1 1 1   10   35   31 o   35.496   4.6314   15.227   3.1525   15.329   4.1026   15.081   4.9261   36.599   5.6047   34.393   7.3746 2.206501 9.262724 
1 1 1   10   35   32 o   23.982   5.8092   7.9727   3.5605   4.7463   5.8671   9.8535   4.4796   20.696   8.6007   27.268   7.8112 -6.572077 11.61843 
1 1 1   10   35   33 o   22.637   4.4779   6.7734   2.0898   7.4334   2.4800   5.1570   3.8812   25.254   5.0888   20.020   7.3696 5.234392 8.955846 
1 1 1   10   35   34 o   26.488   6.7458   11.798   4.7034   12.721   5.4399   9.0644   9.3610   29.435   8.6653   23.541   10.341 5.894299 13.49152 
1 1 1   10   35   35 o   23.228   6.4667   7.9264   3.7682   9.7544   10.475   7.6546   4.0385   23.098   10.483   23.358   7.5754 -0.2598991 12.93343 
1 1 1   10   36    0 o   15.468   5.9874   3.6219   3.6896   3.6219   3.6896   3.6219   3.6896   15.468   8.4675   15.468   8.4675 -0.000000 0.000000 
1 1 1   10   36    1 o   78.853   2.7707   63.565   4.3668   65.387   6.1341   61.693   6.2179   80.035   3.8321   77.670   4.0028 2.365517 5.541426 
1 1 1   10   36    2 o   53.822   3.4530   29.883   3.6852   29.466   4.8897   30.432   5.6070   53.498   4.5700   54.147   5.1776 -0.6490631 6.905971 
1 1 1   10   36    3 o   12.398   4.0936  -3.0949   2.5167  -5.0364   3.9893  -1.8114   3.2437   12.135   5.8092   12.661   5.7692 -0.5257206 8.187231 
1 1 1   10   36    4 o   90.599   3.0299   86.005   5.3587   96.175   7.1510   72.979   8.0929   97.141   3.6807   84.058   4.8139 13.08231 6.059792 
1 1 1   10   36    5 o   18.986   5.0958   2.9602   2.6907   2.0789   3.8588   3.7943   3.7539   17.905   7.1515   20.068   7.2613 -2.163002 10.19169 
1 1 1   10   36    6 o   25.277   5.5956   7.1517   3.1733   5.2559   5.2300   8.2564   3.9922   23.309   8.5573   27.245   7.2121 -3.935736 11.19120 
1 1 1   10   36    7 o   76.343   3.4073   60.706   5.1587   54.266   7.4955   66.502   7.1107   72.269   5.1858   80.416   4.4211 -8.147034 6.814613 
1 1 1   10   36    8 o   90.637   3.2586   84.695   5.8977   86.367   8.6184   83.222   8.0879   91.412   4.7140   89.861   4.5002 1.550262 6.517231 
1 1 1   10   36    9 o   89.240   3.4251   82.421   6.0943   80.154   8.2563   85.135   9.0332   87.995   4.6914   90.485   4.9915 -2.490639 6.850134 
1 1 1   10   36   10 o   24.158   5.3085   6.5945   2.9441   4.0410   4.6979   8.2460   3.7781   21.180   8.0393   27.136   6.9348 -5.956347 10.61704 
1 1 1   10   36   11 f   23.753   5.1042   5.5585   3.0302   0.9123   4.2342   10.436   4.3383   17.071   7.2112   30.435   7.2256 -13.36410 10.20837 
1 1 1   10   36   12 o   38.473   3.7785   15.519   2.8932   15.520   4.3042   15.519   3.9076   38.384   5.6068   38.562   5.0667 -0.1781311 7.556933 
1 1 1   10   36   13 o   28.881   4.6845   8.1139   3.2114   17.690   4.8825   0.8122   4.2634   40.784   5.9859   16.979   7.2074 23.80451 9.368930 
1 1 1   10   36   14 o   46.380   3.6713   22.961   3.3449   25.486   4.5170   19.896   4.9772   49.506   4.5621   43.254   5.7534 6.251221 7.342627 
1 1 1   10   36   15 o   49.715   5.0180   27.436   4.0579   27.430   8.2946   27.438   4.6527   48.117   8.9535   51.312   4.5337 -3.194939 10.03595 
1 1 1   10   36   16 o   29.058   5.4999   9.8824   3.2595   10.040   4.5552   9.7172   4.6662   29.335   7.6758   28.781   7.8790 0.5540295 10.99982 
1 1 1   10   36   17 o   29.109   5.6060   10.229   3.4227   7.7681   5.1994   12.110   4.5469   25.776   8.5964   32.441   7.1978 -6.665098 11.21191 
1 1 1   10   36   18 o   37.766   4.9205   14.898   3.5170   12.006   4.3096   20.663   6.0855   32.463   6.8507   43.068   7.0651 -10.60458 9.841095 
1 1 1   10   36   19 o   83.757   2.9651   73.009   4.9488   73.497   7.3235   72.599   6.7137   83.875   4.3657   83.639   4.0135 0.2363968 5.930212 
1 1 1   10   36   20 o   62.718   3.3014   41.998   4.0791   38.194   6.1293   45.022   5.4651   59.798   5.1250   65.639   4.1630 -5.841080 6.602740 
1 1 1   10   36   21 o   26.555   5.4539   8.4460   3.0472   8.5615   3.9890   8.2843   4.7221   26.932   7.2458   26.177   8.1535 0.7556667 10.90785 
1 1 1   10   36   22 o   26.786   5.5388   8.3983   3.2069   11.280   4.8289   6.1246   4.2895   30.561   7.8579   23.011   7.8081 7.550207 11.07757 
1 1 1   10   36   23 o   34.874   4.5483   14.597   2.9684   18.087   3.9239   9.9279   4.5389   41.187   4.7635   28.560   7.7495 12.62706 9.096500 
1 1 1   10   36   24 o   17.435   5.0581   2.1209   2.8032   2.8980   4.2605   1.5277   3.7224   18.532   7.4679   16.339   6.8242 2.192633 10.11629 
1 1 1   10   36   25 o   16.156   4.7758   1.0462   2.7568  -1.9698   4.2152   3.3006   3.6443   13.984   6.4505   18.329   7.0444 -4.344040 9.551579 
1 1 1   10   36   26 o   30.749   4.5324   11.649   2.6697   13.805   3.4219   8.2937   4.2679   35.745   4.7865   25.753   7.6981 9.991873 9.064879 
1 1 1   10   36   27 o   56.024   3.1602   32.567   3.3797   30.220   4.1409   37.248   5.8491   53.566   3.8652   58.482   5.0008 -4.915806 6.320394 
1 1 1   10   36   28 o   14.708   4.2873   1.4838   1.9884   2.3924   2.2439  -1.8374   4.2903   15.386   5.6095   14.029   6.4851 1.356235 8.574534 
1 1 1   10   36   29 o   26.511   4.8978   8.6610   2.5454   8.2644   3.1591   9.3949   4.2976   26.232   6.1265   26.791   7.6433 -0.5597286 9.795589 
1 1 1   10   36   30 o   20.032   4.5930   5.1126   2.2325   6.3104   2.6513   2.1933   4.1390   23.052   5.7608   17.012   7.1553 6.039902 9.186094 
1 1 1   10   36   31 o   33.904   4.5796   12.928   2.8364   10.652   3.4122   18.016   5.1026   29.875   5.9213   37.934   6.9877 -8.058901 9.159103 
1 1 1   10   36   32 o   15.302   4.2738   2.1406   1.7533   1.9134   2.0382   2.7869   3.4380   13.951   5.2953   16.654   6.7096 -2.702999 8.547503 
1 1 1   10   36   33 o   17.428   7.5961   2.2860   4.9705   2.2860   4.9705  ?   ?    17.428   7.5961  ?   ?       ?      ? 
1 1 1   10   36   34 f   18.148   5.7327   2.9594   3.5858   2.6948   8.7688   3.0125   3.9294   19.298   9.0419   16.998   7.0497 2.299738 11.46538 
1 1 1   10   37    0 o   81.228   3.4181   67.928   7.7953   67.928   7.7953   67.928   7.7953   81.228   4.8340   81.228   4.8340 -0.000000 0.000000 
1 1 1   10   37    1 o   24.656   5.8665   6.1711   3.5079   9.3741   5.3230   3.7121   4.6638   28.557   8.6095   20.754   7.9713 7.803370 11.73310 
1 1 1   10   37    2 o   29.226   5.4240   10.008   3.3330   6.4835   5.0552   12.718   4.4330   24.549   8.4703   33.903   6.7774 -9.353369 10.84804 
1 1 1   10   37    3 o   69.672   3.3140   50.761   4.5306   47.773   6.9937   52.923   5.9473   67.621   5.1713   71.724   4.1460 -4.102325 6.628028 
1 1 1   10   37    4 o   51.918   3.8371   28.432   3.9172   27.439   6.0498   29.150   5.1402   50.888   5.9442   52.949   4.8539 -2.061203 7.674238 
1 1 1   10   37    5 o   55.510   3.8188   32.243   4.1288   32.740   6.6458   31.930   5.2691   55.562   5.9805   55.458   4.7506 0.1042862 7.637692 
1 1 1   10   37    6 o   53.333   3.8183   30.913   3.8817   25.299   6.1282   34.675   5.0163   48.692   6.2929   57.974   4.3263 -9.281803 7.636561 
1 1 1   10   37    7 o   54.423   3.6560   30.734   3.9478   32.736   6.0423   29.243   5.2147   55.847   5.4097   53.000   4.9195 2.846729 7.312096 
1 1 1   10   37    8 o   68.370   5.3370   54.471   6.2562   58.748   7.4112   43.866   11.670   75.090   4.9349   61.649   9.4647 13.44076 10.67396 
1 1 1   10   37    9 o   73.142   4.0980   55.681   5.6307   59.791   9.9361   53.736   6.8339   74.417   6.6760   71.867   4.7545 2.550072 8.195958 
1 1 1   10   37   10 o   35.798   5.7226   13.990   3.5895   16.729   7.1713   13.075   4.1462   37.117   9.5934   34.479   6.2419 2.637970 11.44526 
1 1 1   10   37   11 o   56.278   3.6240   33.523   4.0031   32.201   6.2065   34.465   5.2384   55.027   5.6395   57.529   4.5528 -2.502193 7.247939 
1 1 1   10   37   12 o   78.784   3.9868   66.771   5.5334   64.674   10.569   67.563   6.4946   76.718   6.8881   80.850   4.0165 -4.131355 7.973570 
1 1 1   10   37   13 o   72.769   3.3059   56.397   4.7176   46.605   6.9052   64.967   6.4603   66.350   5.2036   79.188   4.0791 -12.83839 6.611822 
1 1 1   10   37   14 o   15.127   4.7119  -0.3715   2.7802   0.1508   3.9696  -0.8743   3.8951   15.657   6.8060   14.598   6.5181 1.059635 9.423781 
1 1 1   10   37   15 o   22.503   5.4244   5.6001   3.0689   2.9675   4.7708   7.4584   4.0083   19.635   7.9066   25.371   7.4286 -5.736191 10.84888 
1 1 1   10   37   16 o   25.371   5.3547   7.5420   2.9402   8.2848   3.9186   6.5850   4.4477   26.749   7.1748   23.992   7.9508 2.757158 10.70947 
1 1 1   10   37   17 o   75.219   3.3091   61.056   4.8323   47.158   7.0573   73.323   6.6304   66.404   5.3139   84.035   3.9450 -17.63144 6.618240 
1 1 1   10   37   18 o   13.869   4.4500  -2.3851   2.6924  -4.6926   3.4883   1.0155   4.2346   10.992   5.3028   16.745   7.1477 -5.752895 8.900015 
1 1 1   10   37   19 o   51.045   3.5708   26.004   3.5153   19.020   4.4052   38.248   5.8327   42.105   5.2312   59.986   4.8618 -17.88122 7.141611 
1 1 1   10   37   20 f   41.879   3.7006   18.710   3.0874   16.864   4.1682   20.953   4.5956   39.591   5.2641   44.167   5.2026 -4.575367 7.401143 
1 1 1   10   37   21 o   43.560   3.9118   20.586   3.3502   20.177   4.3470   21.185   5.2575   43.349   5.0139   43.770   6.0059 -0.4206886 7.823687 
1 1 1   10   37   22 o   30.853   5.4105   11.649   3.3288   12.346   4.6707   10.930   4.7453   31.968   7.4384   29.737   7.8591 2.231674 10.82108 
1 1 1   10   37   23 o   15.147   4.6775  -0.0954   2.6382  -1.3964   3.3590   1.9992   4.2621   12.824   5.8509   17.469   7.2996 -4.645057 9.355024 
1 1 1   10   37   24 o   24.198   5.0951   7.0194   2.5891   6.5724   3.2727   7.7673   4.2330   23.448   6.6637   24.947   7.7095 -1.499489 10.19022 
1 1 1   10   37   25 f   16.496   4.5603   1.7132   2.3016  -0.4091   3.0452   4.5408   3.5149   13.027   5.7916   19.966   7.0459 -6.938602 9.120700 
1 1 1   10   37   26 o   29.535   6.1360   11.805   3.7150   10.999   7.1733   12.101   4.3428   27.574   10.032   31.495   7.0688 -3.921507 12.27200 
1 1 1   10   37   27 o   33.376   4.3932   13.139   2.7899   13.355   3.5879   12.809   4.4372   34.633   5.1799   32.118   7.0971 2.514511 8.786386 
1 1 1   10   37   28 f   22.898   4.9289   6.3553   2.2901   5.9762   2.6905   7.3522   4.3633   22.292   5.9298   23.504   7.8750 -1.211451 9.857872 
1 1 1   10   37   29 o   16.848   4.4282   0.9768   2.0073  -1.1898   2.3463   6.8924   3.8769   10.551   4.8446   23.145   7.4139 -12.59422 8.856441 
1 1 1   10   37   30 o   38.930   4.3828   16.965   2.9963   15.218   3.4940   21.819   5.8248   36.877   4.7374   40.983   7.3751 -4.105400 8.765568 
1 1 1   10   37   31 o   28.410   5.1034   10.788   2.8004   11.065   3.3781   10.178   5.0073   30.391   5.7666   26.430   8.4216 3.961424 10.20672 
1 1 1   10   37   32 o   19.993   6.2685   4.2303   4.5287   3.9755   5.1812   5.0551   9.3213   18.918   7.9836   21.067   9.6662 -2.148525 12.53691 
1 1 1   10   38    0 o   6.7825   3.5225  -7.6617   3.7763  -7.6617   3.7763  -7.6617   3.7763   6.7825   4.9816   6.7825   4.9816 -0.000000 0.000000 
1 1 1   10   38    1 o   41.667   4.1609   18.211   3.4372   21.890   5.1943   15.344   4.5845   45.428   5.7171   37.905   6.0472 7.522724 8.321892 
1 1 1   10   38    2 o   27.251   5.8306   7.8044   3.3143   11.578   5.7941   5.9693   4.0406   31.239   8.8630   23.262   7.5782 7.976778 11.66112 
1 1 1   10   38    3 o   46.253   3.9102   22.625   3.6037   22.783   5.3338   22.493   4.8882   46.293   5.7609   46.213   5.2888 0.7998657E-01 7.820472 
1 1 1   10   38    4 o   75.113   3.0681   58.632   4.5877   56.598   6.7447   60.383   6.2585   73.751   4.5726   76.475   4.0919 -2.723999 6.136168 
1 1 1   10   38    5 o   75.263   2.9853   58.939   4.4679   54.699   6.5099   62.715   6.1431   72.524   4.4881   78.002   3.9378 -5.477936 5.970664 
1 1 1   10   38    6 o   26.363   5.5206   7.7455   3.2309   11.035   4.7860   4.9908   4.3793   30.819   7.7632   21.908   7.8512 8.911461 11.04118 
1 1 1   10   38    7 o   45.794   6.5609   28.970   4.8985   32.171   5.5633   17.924   10.333   55.284   5.0315   36.304   12.119 18.98063 13.12184 
1 1 1   10   38    8 o   69.804   3.2579   50.004   4.4995   57.439   7.0205   44.821   5.8617   74.039   4.7410   65.570   4.4698 8.469803 6.515893 
1 1 1   10   38    9 o   45.883   3.7301   22.319   3.4219   23.095   4.9033   21.582   4.7777   46.672   5.2529   45.095   5.2973 1.576355 7.460214 
1 1 1   10   38   10 o   18.296   5.1909   2.4667   2.8690   2.4300   4.4420   2.4929   3.7581   18.686   7.5862   17.906   7.0872 0.7798748 10.38171 
1 1 1   10   38   11 o   19.108   5.6252   2.3259   3.1896   1.6268   6.5453   2.5435   3.6526   20.400   8.8016   17.816   7.0074 2.584309 11.25038 
1 1 1   10   38   12 o   85.606   3.3602   77.283   5.6085   75.970   8.9234   78.140   7.2108   84.512   5.2794   86.701   4.1584 -2.189323 6.720434 
1 1 1   10   38   13 o   36.116   5.2972   15.222   3.6945   13.570   5.7822   16.363   4.8028   33.469   8.5944   38.764   6.1950 -5.294262 10.59443 
1 1 1   10   38   14 o   19.650   5.2322   3.6341   2.8387   2.4368   3.9719   4.8842   4.0587   18.007   7.2296   21.294   7.5655 -3.286585 10.46444 
1 1 1   10   38   15 o   30.778   4.8562   11.135   3.0871   16.003   4.3433   6.1651   4.3888   38.417   5.6528   23.140   7.8980 15.27721 9.712488 
1 1 1   10   38   16 o   17.183   4.9518   1.7401   2.7991   3.5372   3.7289  -0.5795   4.2365   19.059   7.1834   15.308   6.8175 3.751130 9.903517 
1 1 1   10   38   17 o   34.995   4.9457   14.666   3.2520   16.431   4.1175   11.738   5.3020   39.107   5.2643   30.882   8.3741 8.225061 9.891315 
1 1 1   10   38   18 o   41.332   5.4629   21.441   3.8883   23.272   4.6251   17.027   7.1803   46.655   4.9568   36.008   9.7366 10.64622 10.92573 
1 1 1   10   38   19 f   34.633   4.8677   14.210   3.2111   15.413   4.1334   12.377   5.0996   37.591   5.4978   31.674   8.0345 5.917252 9.735462 
1 1 1   10   38   20 f   25.547   5.2358   7.7564   2.8232   6.4388   3.7320   9.5194   4.3170   23.203   7.2527   27.891   7.5532 -4.687473 10.47152 
1 1 1   10   38   21 o   18.793   5.2756   3.2738   2.9484   3.5093   4.3043   3.0656   4.0470   19.172   7.5858   18.415   7.3337 0.7568130 10.55122 
1 1 1   10   38   22 o   27.114   5.0948   9.2024   3.1406   3.9934   4.5756   13.842   4.3184   19.855   7.8323   34.373   6.5179 -14.51794 10.18962 
1 1 1   10   38   23 o   53.069   3.8821   31.087   4.1146   28.983   5.6869   33.398   5.9605   51.122   5.5622   55.017   5.4170 -3.895374 7.764104 
1 1 1   10   38   24 o   16.445   4.7390   2.1004   2.3944   2.1244   3.0129   2.0592   3.9446   15.912   6.3307   16.978   7.0537 -1.065709 9.478017 
1 1 1   10   38   25 o   39.033   4.1736   16.952   3.0952   12.498   4.0335   23.331   4.8271   32.321   6.4684   45.745   5.2761 -13.42437 8.347288 
1 1 1   10   38   26 o   24.918   4.9549   7.5892   2.5330   6.2846   3.2340   9.6595   4.0741   22.450   6.6992   27.387   7.3023 -4.936857 9.909732 
1 1 1   10   38   27 o   34.990   4.7719   15.068   3.2443   8.8349   4.4720   21.993   4.7137   25.769   7.9162   44.211   5.3309 -18.44190 9.543843 
1 1 1   10   38   28 o   28.427   5.2805   11.086   3.4381   5.0434   4.9672   16.643   4.7635   20.279   8.1085   36.576   6.7666 -16.29668 10.56094 
1 1 1   10   38   29 f   19.107   5.0774   4.0774   2.3803   3.4029   2.7633   6.0173   4.6864   17.129   6.2268   21.085   8.0217 -3.955671 10.15487 
1 1 1   10   38   30 o   36.079   4.3684   15.786   2.8857   15.892   3.5646   15.585   4.9153   37.674   4.7308   34.484   7.3453 3.190350 8.736895 
1 1 1   10   38   31 o   22.684   6.0103   7.4139   3.5563   9.9584   5.9650   6.0107   4.4297   24.623   9.1238   20.746   7.8264 3.876869 12.02066 
1 1 1   10   39    0 o   24.504   6.7255   8.7604   4.4166   8.7604   4.4166   8.7604   4.4166   24.504   9.5113   24.504   9.5113 -0.000000 0.000000 
1 1 1   10   39    1 o   25.144   5.5534   7.1240   3.1507   5.2041   4.2566   9.4507   4.6858   21.989   7.7544   28.298   7.9517 -6.308884 11.10675 
1 1 1   10   39    2 o   45.215   4.8267   23.753   4.0038   30.340   5.4603   16.093   5.8882   53.545   5.0988   36.885   8.1970 16.65975 9.653447 
1 1 1   10   39    3 o   24.513   5.2990   6.3759   3.0130   10.484   4.5653   3.2053   4.0106   29.935   7.6072   19.092   7.3791 10.84266 10.59807 
1 1 1   10   39    4 o   30.681   5.5545   11.319   3.5459   7.6552   5.1699   14.574   4.8727   25.610   8.5720   35.752   7.0661 -10.14163 11.10896 
1 1 1   10   39    5 o   21.860   5.5470   4.8251   3.2355   7.2812   4.4918   2.1765   4.6644   25.034   7.9763   18.686   7.7109 6.348074 11.09407 
1 1 1   10   39    6 o   24.008   6.2453   6.1881   3.8093   6.0005   4.6721   6.5600   6.5793   23.243   8.1311   24.773   9.4815 -1.530764 12.49051 
1 1 1   10   39    7 f   26.266   6.4238   7.7307   4.1420   5.3847   5.4845   10.845   6.3190   22.916   8.6898   29.616   9.4630 -6.700020 12.84762 
1 1 1   10   39    8 o   23.945   5.6890   6.5221   3.2360   5.6802   4.6036   7.3445   4.5497   22.775   8.0609   25.115   8.0301 -2.340143 11.37808 
1 1 1   10   39    9 o   38.094   4.5427   16.024   3.3697   18.308   4.9133   13.995   4.6303   41.098   5.9775   35.089   6.8421 6.009388 9.085403 
1 1 1   10   39   10 o   49.185   4.8381   28.917   4.1498   21.635   6.9611   32.932   5.1686   42.436   8.5019   55.935   4.6202 -13.49955 9.676203 
1 1 1   10   39   11 o   43.071   4.2671   21.015   3.4339   15.434   4.9867   26.048   4.7355   36.554   7.0735   49.588   4.7748 -13.03427 8.534237 
1 1 1   10   39   12 o   57.287   3.5000   34.993   4.0059   33.622   5.7036   36.328   5.6276   56.081   5.0851   58.493   4.8105 -2.411301 6.999951 
1 1 1   10   39   13 o   48.644   4.4376   25.243   4.0784   29.026   7.2034   23.459   4.9479   50.568   7.1225   46.721   5.2951 3.846676 8.875182 
1 1 1   10   39   14 o   33.048   5.5388   11.764   3.5871   19.888   6.1301   7.5332   4.4234   40.990   7.7596   25.106   7.9058 15.88384 11.07760 
1 1 1   10   39   15 o   57.224   3.8179   34.912   4.3026   38.348   6.8089   32.628   5.5515   59.247   5.7462   55.200   5.0285 4.047207 7.635745 
1 1 1   10   39   16 o   39.136   4.2577   16.687   3.2599   15.683   4.1531   18.297   5.2614   37.959   5.4705   40.313   6.5257 -2.353764 8.515347 
1 1 1   10   39   17 o   57.098   3.2090   34.387   3.6454   30.127   4.9198   39.574   5.4284   53.142   4.6290   61.055   4.4455 -7.912842 6.417943 
1 1 1   10   39   18 o   34.833   5.0911   14.728   3.4509   12.018   5.2130   16.842   4.6041   30.789   8.2832   38.877   5.9214 -8.087591 10.18210 
1 1 1   10   39   19 o   29.504   5.3838   10.658   3.4142   6.0189   4.6764   15.954   4.9963   22.454   8.1065   36.554   7.0870 -14.10032 10.76759 
1 1 1   10   39   20 o   35.248   6.4385   11.509   4.0998   6.7847   4.5829   30.437   9.1736   23.405   8.0660   47.090   10.038 -23.68464 12.87705 
1 1 1   10   39   21 o   42.670   3.9926   19.782   3.3667   16.775   4.3901   24.074   5.2459   38.821   5.6543   46.519   5.6385 -7.697872 7.985226 
1 1 1   10   39   22 o   23.432   5.7046   7.0767   3.4765   3.3542   5.7618   9.2077   4.3595   19.934   8.4160   26.929   7.7031 -6.994133 11.40911 
1 1 1   10   39   23 o   19.467   5.4896   3.7917   3.2525   2.3041   4.4402   5.5141   4.7779   17.590   7.4053   21.344   8.1058 -3.754662 10.97914 
1 1 1   10   39   24 o   39.617   4.4644   18.293   3.2922   17.443   4.0781   19.884   5.5786   39.436   5.1706   39.798   7.2794 -0.3624115 8.928843 
1 1 1   10   39   25 o   49.207   3.5723   26.483   3.3454   25.417   4.1186   28.550   5.7355   48.513   4.2448   49.900   5.7470 -1.387466 7.144653 
1 1 1   10   39   26 o   20.779   5.0243   5.5496   2.6440   6.9553   3.3464   3.2145   4.3132   23.456   6.7618   18.103   7.4331 5.353439 10.04851 
1 1 1   10   39   27 o   30.852   4.8221   11.372   2.8022   9.1601   3.4525   15.642   4.7973   26.939   6.4780   34.765   7.1448 -7.825937 9.644274 
1 1 1   10   39   28 f   24.094   5.4737   7.9595   3.1265   5.3658   4.3939   10.620   4.4498   20.334   7.7582   27.853   7.7237 -7.519297 10.94739 
1 1 1   10   39   29 o   31.802   7.2282   14.897   4.4271   12.731   4.9052   24.415   10.280   30.017   8.0165   33.587   12.030 -3.569599 14.45635 
1 1 1   10   40    0 o   11.210   5.1085   0.6154   3.6198   0.6154   3.6198   0.6154   3.6198   11.210   7.2245   11.210   7.2245 -0.000000 0.000000 
1 1 1   10   40    1 o   24.272   5.5684   6.8570   3.0873   6.8061   4.4062   6.9061   4.3271   24.200   7.9136   24.344   7.8360 -0.1443062 11.13679 
1 1 1   10   40    2 f   75.428   3.3075   60.348   4.8805   61.978   6.3430   57.982   7.6409   77.125   4.1122   73.731   5.1816 3.394295 6.615045 
1 1 1   10   40    3 o   41.950   4.6118   19.753   3.7345   20.511   4.9981   18.795   5.6191   43.521   5.7421   40.380   7.2183 3.141247 9.223626 
1 1 1   10   40    4 o   60.812   3.3475   39.339   4.0361   36.720   5.9742   41.537   5.4742   58.681   5.0905   62.943   4.3486 -4.262024 6.694992 
1 1 1   10   40    5 o   18.712   5.3841   2.5326   3.1283   3.2392   4.8417   2.0262   4.0986   19.795   7.9677   17.630   7.2436 2.165169 10.76816 
1 1 1   10   40    6 o   54.343   4.7568   33.784   4.7582   35.323   5.8273   30.705   8.2425   57.505   5.0667   51.181   8.0522 6.323971 9.513686 
1 1 1   10   40    7 o   36.723   5.3028   15.802   3.6991   16.244   5.8497   15.508   4.7751   36.632   8.1916   36.813   6.7363 -0.1809654 10.60566 
1 1 1   10   40    8 o   59.759   3.4791   38.000   4.1534   38.374   6.0297   37.662   5.7294   59.958   5.0283   59.560   4.8098 0.3985519 6.958275 
1 1 1   10   40    9 o   27.251   5.5308   9.6749   3.5919   2.9095   6.2093   13.077   4.4035   20.771   8.7513   33.732   6.7657 -12.96139 11.06168 
1 1 1   10   40   10 o   72.954   3.1471   56.048   4.5885   58.997   6.5514   53.208   6.4287   74.901   4.3733   71.007   4.5268 3.893982 6.294281 
1 1 1   10   40   11 o   21.371   5.2901   4.6717   3.1105   0.6095   4.6372   7.9945   4.1940   16.901   7.3515   25.842   7.6090 -8.941042 10.58023 
1 1 1   10   40   12 o   16.638   4.9623   0.9276   2.9510  -1.5682   4.3357   3.0815   4.0278   14.634   6.6689   18.642   7.3502 -4.007422 9.924657 
1 1 1   10   40   13 o   33.967   5.2663   14.093   3.5449   10.733   5.3223   16.773   4.7523   29.113   8.5714   38.821   6.1209 -9.707239 10.53254 
1 1 1   10   40   14 o   37.624   5.1007   16.500   3.6238   18.246   5.8327   15.402   4.6246   38.772   7.7959   36.476   6.5798 2.296391 10.20148 
1 1 1   10   40   15 o   23.508   5.6225   7.0815   3.7756  -4.1534   8.0936   10.207   4.2685   18.045   8.5089   28.972   7.3517 -10.92709 11.24494 
1 1 1   10   40   16 f   46.586   5.3508   27.570   4.1614   22.024   7.6751   29.880   4.9525   40.448   9.6158   52.724   4.6967 -12.27594 10.70152 
1 1 1   10   40   17 o   54.874   4.1842   34.018   4.5297   28.476   6.4404   39.444   6.3721   49.841   6.4608   59.906   5.3185 -10.06435 8.368310 
1 1 1   10   40   18 o   50.392   4.8088   30.971   4.0710   33.178   4.8637   25.806   7.4402   55.767   4.3607   45.017   8.5723 10.75011 9.617693 
1 1 1   10   40   19 o   38.364   4.4157   16.418   3.3213   14.974   4.2324   18.733   5.3585   36.549   5.7900   40.178   6.6685 -3.628872 8.831304 
1 1 1   10   40   20 o   43.668   4.6533   22.541   3.9125   25.241   5.4235   19.611   5.6497   47.324   5.7301   40.013   7.3333 7.311131 9.306526 
1 1 1   10   40   21 o   24.399   5.3097   7.6778   2.8383   7.9670   3.6963   7.2622   4.4305   25.194   7.0569   23.603   7.9354 1.591200 10.61933 
1 1 1   10   40   22 o   31.731   5.1442   12.735   3.1853   11.869   4.2884   13.801   4.7574   30.635   7.1271   32.826   7.4200 -2.191309 10.28840 
1 1 1   10   40   23 o   55.958   3.7525   34.949   4.1713   29.933   5.6690   40.870   6.1598   51.358   5.5190   60.557   5.0859 -9.198978 7.505085 
1 1 1   10   40   24 o   21.446   5.2067   5.9542   2.7949   7.3193   3.6681   4.0647   4.3156   23.821   7.1401   19.072   7.5801 4.748777 10.41338 
1 1 1   10   40   25 o   22.275   5.1634   6.2906   2.7326   4.0253   3.6083   9.3369   4.1844   18.390   7.0265   26.160   7.5677 -7.770233 10.32671 
1 1 1   10   40   26 o   22.871   5.8953   7.3850   3.1477   7.7354   3.3292   4.4319   9.6649   24.603   6.6197   21.138   9.7568 3.464584 11.79052 
1 1 1   10   40   27 o   18.069   5.3553   3.4313   2.8615   3.9708   3.0783  -0.0000   7.7630   18.113   6.5734   18.024   8.4562 0.8912849E-01 10.71056 
1 1 1   10   41    0 o   43.127   5.3607   21.281   5.9779   21.281   5.9779   21.281   5.9779   43.127   7.5811   43.127   7.5811 -0.000000 0.000000 
1 1 1   10   41    1 o   16.253   4.9609  -0.1936   3.1204  -3.4237   4.4794   2.8518   4.3494   13.699   6.4265   18.807   7.5593 -5.108046 9.921839 
1 1 1   10   41    2 o   29.645   5.3941   10.535   3.2193   10.309   4.6169   10.749   4.4913   29.254   7.7614   30.035   7.4930 -0.7807884 10.78821 
1 1 1   10   41    3 o   43.234   4.3045   20.670   3.7002   19.197   5.3761   21.996   5.1004   41.501   6.4770   44.967   5.6713 -3.465614 8.609064 
1 1 1   10   41    4 o   31.812   5.0766   11.916   3.1558   12.229   4.3803   11.578   4.5504   32.392   6.9614   31.232   7.3909 1.160736 10.15311 
1 1 1   10   41    5 o   34.678   5.8935   15.365   4.0820   17.315   5.0878   11.840   6.8386   39.376   6.4605   29.981   9.8588 9.395292 11.78705 
1 1 1   10   41    6 o   26.568   5.4990   8.1684   3.2776   12.428   4.9006   4.7211   4.4087   32.091   7.7185   21.045   7.8347 11.04525 10.99807 
1 1 1   10   41    7 o   23.553   5.6666   6.5971   3.2041   5.9166   4.7951   7.1460   4.3069   22.721   8.2082   24.385   7.8145 -1.664116 11.33317 
1 1 1   10   41    8 o   21.849   7.1409  -0.1676   3.7741   12.389   13.772  -1.1871   3.9243   29.542   12.757   14.156   6.4214 15.38616 14.28176 
1 1 1   10   41    9 o   31.901   7.1225   13.940   5.0399   13.819   6.5128   14.120   7.9570   32.247   9.4778   31.555   10.635 0.6920872 14.24507 
1 1 1   10   41   10 o   15.117   4.9080  -1.5908   3.1646  -0.8300   5.5241  -1.9625   3.8610   16.830   7.6274   13.403   6.1789 3.427476 9.816074 
1 1 1   10   41   11 o   51.920   4.2101   30.631   4.1751   27.470   6.7247   32.613   5.3259   48.784   6.8923   55.055   4.8369 -6.270996 8.420135 
1 1 1   10   41   12 o   44.825   5.2321   26.105   4.1584   14.511   6.3701   34.714   5.4894   32.910   9.2790   56.740   4.8373 -23.82987 10.46415 
1 1 1   10   41   13 o   48.022   3.9269   25.496   3.7690   24.979   5.2156   26.061   5.4525   47.572   5.4817   48.472   5.6244 -0.8995514 7.853893 
1 1 1   10   41   14 o   18.170   5.1069   3.0224   2.7834   3.5867   3.6536   2.2419   4.2968   18.664   7.0881   17.677   7.3541 0.9868565 10.21387 
1 1 1   10   41   15 o   27.043   5.5284   8.2243   3.1506   5.3316   3.8914   13.728   5.3676   21.273   7.4228   32.812   8.1949 -11.53884 11.05686 
1 1 1   10   41   16 o   23.281   5.3425   6.8546   3.0976   9.1489   3.9238   3.0599   5.0463   27.361   7.1077   19.202   7.9779 8.158762 10.68491 
1 1 1   10   41   17 o   29.991   4.8944   11.212   3.0506   15.143   4.2009   6.8247   4.4372   36.701   5.7231   23.280   7.9414 13.42109 9.788754 
1 1 1   10   41   18 o   29.714   5.5525   11.505   3.3747   10.103   4.8874   12.783   4.6654   27.563   8.2377   31.865   7.4471 -4.301552 11.10492 
1 1 1   10   41   19 o   41.645   4.5042   20.770   3.5790   17.043   5.1541   24.240   4.9737   36.920   7.2381   46.370   5.3631 -9.449791 9.008471 
1 1 1   10   41   20 o   32.626   4.6857   12.625   3.0113   8.1018   3.9810   18.675   4.6037   24.944   7.4306   40.309   5.7105 -15.36503 9.371470 
1 1 1   10   41   21 o   42.355   4.6446   20.134   3.7007   17.872   4.4464   25.233   6.6758   39.619   5.6114   45.090   7.4027 -5.470585 9.289140 
1 1 1   10   41   22 o   34.311   6.6494   14.549   4.4000   14.549   4.4000  ?   ?    34.311   6.6494  ?   ?       ?      ? 
1 1 1   10   41   23 o   20.351   5.9565   5.2900   3.8939   6.4807   4.2611  -0.7399   9.5887   21.775   7.7504   18.927   9.0472 2.848829 11.91305 
1 1 1   10   41   24 o   23.710   6.5045   6.6771   3.2144   5.8474   3.4058   13.442   9.7253   21.216   6.9575   26.204   10.992 -4.988104 13.00909 
1 1 1   10   41   25 o   16.484   4.8136   2.5378   2.5582   2.7779   3.3110   2.1822   4.0297   16.511   6.6125   16.457   6.9971 0.5448341E-01 9.627294 
1 1 1   10   41   26 o   24.772   4.9791   8.6635   2.7383   10.798   3.6207   5.8111   4.1855   29.081   6.3984   20.463   7.6306 8.618248 9.958158 
1 1 1   10   42    0 o   17.935   7.6873   5.1701   7.0597   5.1701   7.0597   5.1701   7.0597   17.935   10.871   17.935   10.871 -0.000000 0.000000 
1 1 1   10   42    1 o   26.997   6.1756   8.4655   4.5529   15.980   6.3552   0.5425   6.5257   35.066   9.0135   18.927   8.4445 16.13939 12.35125 
1 1 1   10   42    2 f   24.492   6.5511   5.3462   5.2989  -4.5118   7.8398   13.637   7.1897   17.663   8.3428   31.321   10.103 -13.65711 13.10215 
1 1 1   10   42    3 o   27.902   6.7441   10.409   4.2367   8.3722   9.7413   10.884   4.7050   26.160   10.989   29.644   7.8215 -3.484081 13.48810 
1 1 1   10   42    4 o   20.510   6.1124   2.1942   4.1499  -0.4271   5.1277   7.1701   7.0648   16.535   7.4285   24.485   9.7089 -7.949949 12.22482 
1 1 1   10   42    5 o   48.887   5.7491   27.915   4.6916   31.799   9.4853   26.657   5.3981   48.510   10.109   49.264   5.4788 -0.7537346 11.49830 
1 1 1   10   42    6 o   16.995   5.3223   0.4802   3.3980   0.3700   5.9954   0.5323   4.1243   18.138   8.0934   15.851   6.9140 2.287114 10.64453 
1 1 1   10   42    7 o   52.861   4.9212   33.011   4.9937   29.827   7.9327   35.100   6.4270   49.503   8.0125   56.220   5.7159 -6.717300 9.842330 
1 1 1   10   42    8 o   43.233   5.9524   25.311   4.5673   28.528   5.5338   18.437   8.0890   50.881   5.4379   35.585   10.590 15.29617 11.90473 
1 1 1   10   42    9 o   28.991   5.5348   10.710   3.4269   13.917   4.7810   7.3208   4.9146   33.863   7.2687   24.119   8.3488 9.744692 11.06958 
1 1 1   10   42   10 o   24.464   5.7055   7.4868   3.2727   6.1922   4.5693   8.8504   4.6895   22.594   8.0274   26.334   8.1099 -3.739172 11.41092 
1 1 1   10   42   11 o   43.832   7.1721   27.636   4.8570   27.985   5.2557   25.594   12.713   50.554   5.1981   37.110   13.369 13.44360 14.34413 
1 1 1   10   42   12 o   25.064   6.7828   7.9031   4.0894   8.2379   4.3737   5.5761   11.532   25.563   7.8238   24.564   11.082 0.9985142 13.56552 
1 1 1   10   42   13 o   17.326   5.9653  -3.0355   3.4738  -3.6485   3.6565   2.6422   11.129   11.765   5.6149   22.888   10.527 -11.12289 11.93067 
1 1 1   10   42   14 o   60.956   4.3969   39.938   5.3603   39.938   5.3603  ?   ?    60.956   4.3969  ?   ?       ?      ? 
1 1 1   10   42   15 o   30.912   6.0461   11.056   3.5760   8.2083   4.1836   18.780   6.8901   25.248   7.6368   36.577   9.3755 -11.32875 12.09223 
1 1 1   10   42   16 o   22.463   6.0396   5.0564   3.4881   2.6403   4.0999   11.389   6.6373   17.478   7.2219   27.448   9.6827 -9.970482 12.07929 
1 1 1   10   42   17 o   17.613   5.3339   2.4156   3.1730   3.2572   3.6199  -0.3753   6.5924   17.716   6.9734   17.510   8.0731 0.2052765 10.66786 
1 1 1   10   42   18 o   45.108   4.8264   24.551   3.8136   24.599   4.5679   24.441   6.9280   47.211   4.8378   43.004   8.3531 4.206264 9.652873 
1 1 1   10   42   19 f   23.772   5.9698   7.7224   3.4095   8.0343   3.8908   6.6904   7.0770   24.916   7.3263   22.628   9.4275 2.287411 11.93957 
1 1 1   10   42   20 o   18.242   5.3921   3.3043   3.2321   3.7853   5.1515   2.9919   4.1507   18.954   7.9778   17.529   7.2562 1.425182 10.78418 
1 1 1   10   42   21 o   15.984   5.0718   0.7410   3.3139   1.1578   5.2288   0.4611   4.2841   16.754   7.5146   15.213   6.8134 1.540573 10.14355 
1 1 1   10   42   22 o   60.937   3.8946   41.241   4.4773   37.570   5.4135   49.188   7.9654   58.031   4.6643   63.842   6.2383 -5.810856 7.789267 
1 1 1   10   42   23 o   21.441   5.2199   6.3611   2.8724   7.8551   3.6114   3.7888   4.7388   24.333   7.0276   18.548   7.7202 5.785385 10.43975 
1 1 1   10   42   24 o   31.467   5.2195   13.533   3.2373   14.869   4.6041   12.226   4.5527   33.425   7.1011   29.509   7.6516 3.915865 10.43900 
1 1 1   10   43    0 o   11.695   5.4910   0.0605   4.6082   0.0605   4.6082   0.0605   4.6082   11.695   7.7655   11.695   7.7655 -0.000000 0.000000 
1 1 1   10   43    1 o   15.999   4.9269  -0.2382   3.1626   3.0494   4.3602  -3.8878   4.5940   18.603   7.5307   13.396   6.3551 5.206570 9.853857 
1 1 1   10   43    2 o   25.066   5.1626   7.5945   3.6878   14.002   4.6804  -2.8963   5.9887   34.111   7.0956   16.022   7.5007 18.08911 10.32514 
1 1 1   10   43    3 o   21.526   6.6310   3.2328   4.0390   2.6474   4.3715   6.6485   10.559   18.184   7.4776   24.869   10.953 -6.684534 13.26206 
1 1 1   10   43    4 o   30.497   7.5553   13.599   5.5190   13.008   6.7563   14.784   9.5677   30.430   9.7912   30.564   11.509 -0.1334362 15.11052 
1 1 1   10   43    5 o   28.745   5.8999   10.829   3.8369   6.5943   5.5638   14.669   5.2983   23.249   8.7711   34.241   7.8931 -10.99193 11.79971 
1 1 1   10   43    6 o   57.653   4.0160   36.855   4.6189   40.074   6.8232   34.132   6.2752   59.953   5.6905   55.352   5.6685 4.601166 8.031988 
1 1 1   10   43    7 o   20.328   6.5892   0.1493   4.1331  -1.1467   4.4503   8.2804   11.147   14.878   6.7736   25.779   11.304 -10.90063 13.17834 
1 1 1   10   43    8 o   18.172   5.1821   2.4408   3.0885  -0.5626   4.4896   5.1391   4.2554   15.336   6.9170   21.008   7.7183 -5.671948 10.36421 
1 1 1   10   43    9 o   15.094   4.7864  -0.3614   2.9883   0.1344   4.4048  -0.7842   4.0676   15.722   6.9802   14.466   6.5510 1.255902 9.572812 
1 1 1   10   43   10 o   21.857   5.5029   5.8428   3.0889   4.3307   4.4647   7.2312   4.2780   19.909   7.7668   23.806   7.7977 -3.896986 11.00577 
1 1 1   10   43   11 o   55.456   3.8288   34.269   4.2093   32.894   5.5585   36.119   6.4452   54.498   5.0997   56.415   5.7124 -1.916630 7.657576 
1 1 1   10   43   12 o   16.361   4.8646   0.5517   3.0822   4.6261   4.0839  -4.8408   4.6983   19.881   7.5104   12.840   6.1846 7.040782 9.729108 
1 1 1   10   43   13 o   29.731   4.9998   11.603   3.0090   13.478   3.8494   8.6577   4.8244   34.337   5.6054   25.125   8.2807 9.211298 9.999503 
1 1 1   10   43   14 o   14.572   4.5540  -0.0582   2.7045   1.8753   3.6943  -2.2911   3.9700   16.150   6.7747   12.995   6.0877 3.154900 9.108089 
1 1 1   10   43   15 o   18.960   5.0926   3.6332   2.7878   1.3390   3.8136   6.2663   4.0856   15.784   6.7616   22.136   7.6170 -6.352816 10.18518 
1 1 1   10   43   16 o   45.826   3.7355   23.731   3.4154   24.666   4.7483   22.730   4.9162   46.984   5.0531   44.668   5.5030 2.315735 7.471080 
1 1 1   10   43   17 o   19.804   5.1854   4.8818   2.7915   6.1431   3.8329   3.4570   4.0737   21.589   7.3808   18.018   7.2853 3.570148 10.37074 
1 1 1   10   43   18 o   48.613   3.7442   27.129   3.5871   21.886   4.9442   32.956   5.2122   43.109   5.7346   54.117   4.8156 -11.00830 7.488353 
1 1 1   10   43   19 o   18.629   5.1477   4.0973   2.7740   4.1136   3.7583   4.0777   4.1114   18.577   7.1508   18.681   7.4069 -0.1048889 10.29545 
1 1 1   10   43   20 o   15.800   4.8521   0.8883   2.9580  -1.6014   4.1168   3.5454   4.2529   13.476   6.2765   18.124   7.4012 -4.647340 9.704190 
1 1 1   10   43   21 o   48.077   5.5274   30.839   4.9107   31.994   8.2152   30.197   6.1255   46.371   9.1848   49.783   6.1521 -3.412197 11.05483 
1 1 1   10   44    0 o   53.115   4.5265   31.639   6.6357   31.639   6.6357   31.639   6.6357   53.115   6.4015   53.115   6.4015 -0.000000 0.000000 
1 1 1   10   44    1 o   27.393   5.8552   10.493   3.6551   7.0336   6.1680   12.365   4.5376   23.337   9.1239   31.449   7.3407 -8.111551 11.71036 
1 1 1   10   44    2 o   29.674   5.8166   11.203   3.5969   15.407   5.6320   8.3059   4.6744   34.228   8.3008   25.120   8.1503 9.107922 11.63320 
1 1 1   10   44    3 o   21.583   5.9350   5.1522   4.0869   8.7578   5.2889  -0.1918   6.4390   25.391   8.6701   17.775   8.1073 7.615791 11.87007 
1 1 1   10   44    4 o   17.200   5.3340   1.4019   3.3801  -0.0000   6.1322   2.0138   4.0511   17.538   7.9755   16.863   7.0850 0.6750755 10.66798 
1 1 1   10   44    5 o   45.024   5.6852   27.400   4.3446   21.767   7.9486   29.800   5.1881   38.144   10.213   51.904   4.9978 -13.75997 11.37035 
1 1 1   10   44    6 o   21.853   5.6607   5.7248   3.2700   8.3706   4.9911   3.7351   4.3283   24.797   8.4225   18.909   7.5656 5.888069 11.32149 
1 1 1   10   44    7 o   41.864   5.7303   21.520   4.3628   27.582   7.8453   18.806   5.2493   44.675   9.0961   39.052   6.9720 5.622955 11.46068 
1 1 1   10   44    8 o   34.117   5.9711   17.084   4.1404   12.529   7.4685   19.105   4.9748   27.891   10.227   40.343   6.1657 -12.45136 11.94211 
1 1 1   10   44    9 o   17.850   5.3683   2.4169   3.4193   0.6402   5.2091   3.7620   4.5325   16.761   7.5097   18.938   7.6732 -2.176176 10.73656 
1 1 1   10   44   10 o   45.388   4.8217   24.868   4.2255   29.487   6.1520   20.744   5.8140   50.245   6.1220   40.531   7.4510 9.713993 9.643454 
1 1 1   10   44   11 o   21.605   5.4486   5.8499   3.1203   3.3490   4.6743   7.8601   4.1907   18.713   7.7199   24.498   7.6911 -5.785299 10.89728 
1 1 1   10   44   12 o   88.888   3.2405   86.312   5.7510   90.830   8.4400   82.396   7.8576   90.957   4.6395   86.820   4.5252 4.137581 6.480980 
1 1 1   10   44   13 o   15.717   4.9183   0.7982   3.0612   1.3891   4.1753   0.1113   4.5015   16.058   6.9802   15.375   6.9309 0.6829042 9.836699 
1 1 1   10   44   14 o   18.119   5.2038   3.4216   3.0135   1.8676   4.2881   4.9380   4.2359   16.469   7.1150   19.769   7.5957 -3.299728 10.40758 
1 1 1   10   44   15 o   20.052   5.4424   4.9651   3.0862   6.8710   4.6429   3.4564   4.1310   22.169   8.0702   17.934   7.3041 4.234982 10.88476 
1 1 1   10   44   16 o   12.889   4.2856  -2.2745   2.7712  -1.1594   4.2940  -3.0705   3.6279   14.051   6.4924   11.727   5.5961 2.323656 8.571284 
1 1 1   10   44   17 o   14.579   4.7036  -0.5029   3.0776  -2.0814   4.8045   0.5954   4.0078   14.161   6.6454   14.998   6.6585 -0.8366394 9.407261 
1 1 1   10   44   18 o   22.565   5.6170   7.2449   3.1575   7.5397   4.4839   6.9550   4.4471   22.954   7.9718   22.176   7.9153 0.7775745 11.23392 
1 1 1   10   44   19 o   25.709   5.2827   9.0581   2.9511   6.4869   3.9304   12.381   4.4681   21.490   7.4635   29.928   7.4782 -8.438721 10.56537 
1 1 1   10   45    0 o   21.716   6.8673   7.9217   4.4574   7.9217   4.4574   7.9217   4.4574   21.716   9.7118   21.716   9.7118 -0.000000 0.000000 
1 1 1   10   45    1 o   31.622   5.0566   12.388   3.5477   21.407   5.2633   4.8774   4.8027   42.833   6.1440   20.411   8.0330 22.42160 10.11322 
1 1 1   10   45    2 o   38.344   6.0112   19.195   4.2741   18.424   5.1311   20.942   7.7247   39.398   6.5119   37.290   10.106 2.108131 12.02240 
1 1 1   10   45    3 o   22.820   6.0311   6.7570   3.5509   6.9237   6.5146   6.6865   4.2353   22.923   9.2358   22.718   7.7586 0.2053013 12.06217 
1 1 1   10   45    4 o   16.356   4.9401   1.3913   2.9146  -0.1666   4.0892   2.9999   4.1553   14.792   6.6398   17.920   7.3165 -3.128280 9.880246 
1 1 1   10   45    5 o   18.374   5.3337   3.1244   3.2084   1.4156   4.7903   4.5145   4.3207   16.985   7.4296   19.763   7.6547 -2.777704 10.66744 
1 1 1   10   45    6 o   44.994   4.4588   23.496   3.9752   20.389   5.2232   27.772   6.1282   41.547   6.2860   48.441   6.3253 -6.894753 8.917575 
1 1 1   10   45    7 o   20.148   5.7220   4.8009   3.5302   5.2824   4.6876   4.1699   5.3658   20.595   7.9740   19.700   8.2084 0.8948879 11.44392 
1 1 1   10   45    8 o   19.609   5.3221   4.6650   2.9287   4.0249   4.0368   5.3762   4.2555   18.719   7.3654   20.499   7.6842 -1.779720 10.64410 
1 1 1   10   45    9 o   43.097   4.1690   21.820   3.5763   19.254   4.8482   24.882   5.2968   40.182   6.0328   46.013   5.7557 -5.830860 8.338062 
1 1 1   10   45   10 o   16.186   4.9978   1.5719   3.0387   0.6447   4.9123   2.1467   3.8675   16.068   7.2419   16.303   6.8897 -0.2350750 9.995597 
1 1 1   10   45   11 o   30.559   5.5012   12.861   3.3849   11.705   4.9767   13.857   4.6175   28.623   8.2442   32.495   7.2859 -3.871338 11.00234 
1 1 1   10   45   12 o   20.569   5.6134   5.3982   3.2248   4.4936   4.1758   6.7350   5.0761   19.205   7.5075   21.933   8.3474 -2.727732 11.22679 
1 1 1   10   45   13 o   19.679   4.8720   4.4633   2.7739   8.0496   3.7156  -0.0522   4.1694   24.673   7.1291   14.685   6.6424 9.987610 9.743980 
1 1 1   10   45   14 o   22.838   5.3186   6.9385   2.7756   5.9042   3.5868   8.4824   4.3824   21.143   7.1399   24.532   7.8849 -3.389114 10.63717 
1 1 1   10   45   15 o   29.637   5.2648   12.106   3.1749   14.545   4.4441   9.5648   4.5374   33.552   6.8596   25.721   7.9886 7.831156 10.52956 
1 1 1   10   46    0 o   11.268   5.2408   0.6765   4.0695   0.6765   4.0695   0.6765   4.0695   11.268   7.4117   11.268   7.4117 -0.000000 0.000000 
1 1 1   10   46    1 o   21.259   5.9177   6.1032   4.0649   8.8291   5.0346   0.9990   6.8893   24.507   8.4533   18.012   8.2836 6.494658 11.83538 
1 1 1   10   46    2 o   36.252   6.1439   18.603   4.1826   20.052   7.4667   17.941   5.0492   35.032   10.101   37.472   6.9972 -2.440025 12.28774 
1 1 1   10   46    3 o   50.886   3.8345   30.107   3.8633   25.995   5.4841   34.159   5.4431   46.845   5.8534   54.927   4.9548 -8.081150 7.668944 
1 1 1   10   46    4 o   26.996   5.8305   10.290   3.4606   8.2920   4.6346   12.807   5.2024   24.114   8.1162   29.878   8.3731 -5.763945 11.66107 
1 1 1   10   46    5 o   23.077   8.0218   7.4933   4.5413   7.4933   4.5413  ?   ?    23.077   8.0218  ?   ?       ?      ? 
1 1 1   10   46    6 o   33.867   5.3113   15.648   3.5868   11.938   5.4143   18.550   4.7882   28.365   8.7097   39.369   6.0813 -11.00416 10.62267 
1 1 1   10   46    7 o   42.216   4.4409   21.563   3.7479   21.180   5.3336   21.936   5.2677   41.713   6.3932   42.719   6.1655 -1.005787 8.881832 
1 1 1   10   46    8 o   24.263   5.5900   7.9146   3.2824   11.880   4.8879   4.6576   4.4298   29.056   8.1073   19.470   7.6983 9.585424 11.17999 
1 1 1   10   46    9 o   23.574   5.4878   7.6719   3.0683   5.7425   4.2765   9.7190   4.4049   20.737   7.7170   26.411   7.8047 -5.674673 10.97570 
1 1 1   10   46   10 o   33.333   5.1865   14.855   3.3692   13.278   4.8701   16.303   4.6660   30.897   7.8601   35.768   6.7687 -4.871256 10.37291 
1 1 1   10   46   11 o   25.330   5.4761   8.9380   2.9751   8.0141   3.8059   10.390   4.7706   24.139   7.2804   26.520   8.1822 -2.380693 10.95229 
1 1 1   10   47    0 o   12.890   6.1826   0.2421   6.4696   0.2421   6.4696   0.2421   6.4696   12.890   8.7436   12.890   8.7436 -0.000000 0.000000 
1 1 1   10   47    1 o   24.191   6.3417   9.6274   4.2046   7.3780   7.5283   10.647   5.0688   21.861   9.4358   26.521   8.4755 -4.659784 12.68336 
1 1 1   10   47    2 o   16.336   5.0596   1.8106   3.1661   2.1956   4.3012   1.3552   4.6776   16.528   7.1330   16.144   7.1776 0.3836479 10.11918 
1 1 1   10   47    3 o   31.564   5.5332   14.037   3.4840   13.074   5.0354   14.921   4.8256   29.977   8.1752   33.152   7.4588 -3.174854 11.06648 
1 1 1   10   47    4 o   19.750   5.5702   5.2475   3.4640   2.6084   5.7722   6.7328   4.3305   17.840   7.9512   21.660   7.8028 -3.820406 11.14030 
1 1 1   11    0    0 o  764.607   9.2973  5861.87  200.934  5861.87  200.934  5861.87  200.934  764.607   13.148  764.607   13.148 -0.000000 0.000000 
1 1 1   11    0    1 o  308.803   3.0171  954.503   26.341  954.503   26.341  954.503   26.341  308.803   4.2668  308.803   4.2668 -0.000000 0.000000 
1 1 1   11    0    2 o  352.566   3.3542  1244.30   33.434  1244.30   33.434  1244.30   33.434  352.566   4.7435  352.566   4.7435 -0.000000 0.000000 
1 1 1   11    0    3 o   58.782   1.8440   34.762   3.0528   34.762   3.0528   34.762   3.0528   58.782   2.6077   58.782   2.6077 -0.000000 0.000000 
1 1 1   11    0    4 o  132.238   2.2767  175.225   8.5043  175.225   8.5043  175.225   8.5043  132.238   3.2197  132.238   3.2197 -0.000000 0.000000 
1 1 1   11    0    5 o   94.940   2.6388   90.587   7.0622   90.587   7.0622   90.587   7.0622   94.940   3.7318   94.940   3.7318 -0.000000 0.000000 
1 1 1   11    0    6 o   36.200   2.0313   13.354   2.0542   13.354   2.0542   13.354   2.0542   36.200   2.8727   36.200   2.8727 -0.000000 0.000000 
1 1 1   11    0    7 o  138.202   2.3018  191.376   8.9867  191.376   8.9867  191.376   8.9867  138.202   3.2553  138.202   3.2553 -0.000000 0.000000 
1 1 1   11    0    8 o  253.872   3.0992  645.465   22.239  645.465   22.239  645.465   22.239  253.872   4.3829  253.872   4.3829 -0.000000 0.000000 
1 1 1   11    0    9 o   65.517   2.1699   43.219   4.0021   43.219   4.0021   43.219   4.0021   65.517   3.0686   65.517   3.0686 -0.000000 0.000000 
1 1 1   11    0   10 o  348.125   3.7952  1213.96   37.350  1213.96   37.350  1213.96   37.350  348.125   5.3672  348.125   5.3672 -0.000000 0.000000 
1 1 1   11    0   11 o  250.856   2.6632  630.069   18.887  630.069   18.887  630.069   18.887  250.856   3.7664  250.856   3.7664 -0.000000 0.000000 
1 1 1   11    0   12 o  243.302   3.6856  593.525   25.337  593.525   25.337  593.525   25.337  243.302   5.2123  243.302   5.2123 -0.000000 0.000000 
1 1 1   11    0   13 o   35.801   3.1346   13.411   3.0943   13.411   3.0943   13.411   3.0943   35.801   4.4330   35.801   4.4330 -0.000000 0.000000 
1 1 1   11    0   14 o  142.294   2.8804  203.151   11.572  203.151   11.572  203.151   11.572  142.294   4.0735  142.294   4.0735 -0.000000 0.000000 
1 1 1   11    0   15 o  187.764   4.5706  354.587   24.211  354.587   24.211  354.587   24.211  187.764   6.4638  187.764   6.4638 -0.000000 0.000000 
1 1 1   11    0   16 o  110.077   3.9051  122.285   12.093  122.285   12.093  122.285   12.093  110.077   5.5226  110.077   5.5226 -0.000000 0.000000 
1 1 1   11    0   17 o   29.827   6.1409   10.914   4.4924   10.914   4.4924   10.914   4.4924   29.827   8.6845   29.827   8.6845 -0.000000 0.000000 
1 1 1   11    0   18 o   21.452   3.7465   5.3697   1.9658   5.3697   1.9658   5.3697   1.9658   21.452   5.2984   21.452   5.2984 -0.000000 0.000000 
1 1 1   11    0   19 o  215.137   2.7803  463.796   16.905  463.796   16.905  463.796   16.905  215.137   3.9319  215.137   3.9319 -0.000000 0.000000 
1 1 1   11    0   20 f  114.583   2.2402  131.682   7.2480  131.682   7.2480  131.682   7.2480  114.583   3.1681  114.583   3.1681 -0.000000 0.000000 
1 1 1   11    0   21 f  209.445   2.7141  439.558   16.066  439.558   16.066  439.558   16.066  209.445   3.8383  209.445   3.8383 -0.000000 0.000000 
1 1 1   11    0   22 o  246.359   3.0334  608.312   21.122  608.312   21.122  608.312   21.122  246.359   4.2898  246.359   4.2898 -0.000000 0.000000 
1 1 1   11    0   23 o  159.087   2.4435  253.688   10.984  253.688   10.984  253.688   10.984  159.087   3.4557  159.087   3.4557 -0.000000 0.000000 
1 1 1   11    0   24 o   50.047   2.7975   25.546   3.9114   25.546   3.9114   25.546   3.9114   50.047   3.9563   50.047   3.9563 -0.000000 0.000000 
1 1 1   11    0   25 o  132.743   2.8577  176.955   10.708  176.955   10.708  176.955   10.708  132.743   4.0414  132.743   4.0414 -0.000000 0.000000 
1 1 1   11    0   26 o   18.396   5.2058   4.7103   2.6160   4.7103   2.6160   4.7103   2.6160   18.396   7.3622   18.396   7.3622 -0.000000 0.000000 
1 1 1   11    0   27 o   79.283   2.7337   63.423   6.0992   63.423   6.0992   63.423   6.0992   79.283   3.8661   79.283   3.8661 -0.000000 0.000000 
1 1 1   11    0   28 o   21.891   6.8882   6.9905   4.4846   6.9905   4.4846   6.9905   4.4846   21.891   9.7414   21.891   9.7414 -0.000000 0.000000 
1 1 1   11    0   29 o  101.366   2.6966  103.437   7.7075  103.437   7.7075  103.437   7.7075  101.366   3.8136  101.366   3.8136 -0.000000 0.000000 
1 1 1   11    0   30 o   67.901   2.7606   46.700   5.2653   46.700   5.2653   46.700   5.2653   67.901   3.9041   67.901   3.9041 -0.000000 0.000000 
1 1 1   11    0   31 o   12.580   4.5730   2.3544   2.0528   2.3544   2.0528   2.3544   2.0528   12.580   6.4672   12.580   6.4672 -0.000000 0.000000 
1 1 1   11    0   32 o   18.006   5.5545   4.7085   2.9161   4.7085   2.9161   4.7085   2.9161   18.006   7.8553   18.006   7.8553 -0.000000 0.000000 
1 1 1   11    0   33 o   75.805   3.6539   58.756   7.7604   58.756   7.7604   58.756   7.7604   75.805   5.1674   75.805   5.1674 -0.000000 0.000000 
1 1 1   11    0   34 o   41.176   4.9842   18.456   5.3423   18.456   5.3423   18.456   5.3423   41.176   7.0487   41.176   7.0487 -0.000000 0.000000 
1 1 1   11    0   35 o   90.633   3.9607   84.130   10.073   84.130   10.073   84.130   10.073   90.633   5.6012   90.633   5.6012 -0.000000 0.000000 
1 1 1   11    0   36 o   59.333   4.1162   36.721   6.7861   36.721   6.7861   36.721   6.7861   59.333   5.8212   59.333   5.8212 -0.000000 0.000000 
1 1 1   11    0   37 o  151.581   4.3283  235.100   18.491  235.100   18.491  235.100   18.491  151.581   6.1212  151.581   6.1212 -0.000000 0.000000 
1 1 1   11    0   38 f   63.783   4.2825   42.649   7.5969   42.649   7.5969   42.649   7.5969   63.783   6.0564   63.783   6.0564 -0.000000 0.000000 
1 1 1   11    0   39 o   18.593   6.4391   5.3802   3.9788   5.3802   3.9788   5.3802   3.9788   18.593   9.1063   18.593   9.1063 -0.000000 0.000000 
1 1 1   11    0   40 o   48.807   4.3389   25.565   5.8358   25.565   5.8358   25.565   5.8358   48.807   6.1362   48.807   6.1362 -0.000000 0.000000 
1 1 1   11    0   41 o   38.254   5.8101   17.143   5.5146   17.143   5.5146   17.143   5.5146   38.254   8.2167   38.254   8.2167 -0.000000 0.000000 
1 1 1   11    0   42 o   69.580   2.7065   49.564   5.2927   49.564   5.2927   49.564   5.2927   69.580   3.8276   69.580   3.8276 -0.000000 0.000000 
1 1 1   11    0   43 o   33.527   3.0349   11.633   2.8915   11.633   2.8915   11.633   2.8915   33.527   4.2920   33.527   4.2920 -0.000000 0.000000 
1 1 1   11    0   44 o   64.133   2.7163   42.333   4.8905   42.333   4.8905   42.333   4.8905   64.133   3.8414   64.133   3.8414 -0.000000 0.000000 
1 1 1   11    0   45 o   13.494   5.2788   2.8232   2.9021   2.8232   2.9021   2.8232   2.9021   13.494   7.4654   13.494   7.4654 -0.000000 0.000000 
1 1 1   11    0   46 o   8.7449   3.8187   0.7569   1.8111   0.7569   1.8111   0.7569   1.8111   8.7449   5.4004   8.7449   5.4004 -0.000000 0.000000 
1 1 1   11    0   47 o   13.450   4.8941   2.9035   2.3526   2.9035   2.3526   2.9035   2.3526   13.450   6.9214   13.450   6.9214 -0.000000 0.000000 
1 1 1   11    0   48 o   12.512   4.7191   2.5006   2.2446   2.5006   2.2446   2.5006   2.2446   12.512   6.6738   12.512   6.6738 -0.000000 0.000000 
1 1 1   11    0   49 o   17.917   7.0296   5.9746   5.1674   5.9746   5.1674   5.9746   5.1674   17.917   9.9414   17.917   9.9414 -0.000000 0.000000 
1 1 1   11    0   50 f   57.673   3.1150   35.351   5.0227   35.351   5.0227   35.351   5.0227   57.673   4.4052   57.673   4.4052 -0.000000 0.000000 
1 1 1   11    0   51 o   15.579   4.9223   3.8593   2.2901   3.8593   2.2901   3.8593   2.2901   15.579   6.9612   15.579   6.9612 -0.000000 0.000000 
1 1 1   11    1    0 o  303.513   2.9944  922.083   25.695  922.083   25.695  922.083   25.695  303.513   4.2347  303.513   4.2347 -0.000000 0.000000 
1 1 1   11    1    1 o  537.270   4.7623  2892.30   51.168  2846.61   72.359  2938.01   72.367  533.017   6.7877  541.524   6.6818 -8.506592 9.524641 
1 1 1   11    1    2 o  325.202   3.1414  1058.47   20.432  1055.64   28.892  1061.31   28.898  324.766   4.4481  325.638   4.4372 -0.8727417 6.282816 
1 1 1   11    1    3 o  156.488   2.0661  244.992   6.4662  247.399   9.1342  242.574   9.1550  157.259   2.9042  155.717   2.9396 1.541840 4.132273 
1 1 1   11    1    4 o  201.752   2.6878  407.710   10.829  434.280   15.329  381.245   15.299  208.324   3.6792  195.181   3.9192 13.14322 5.375613 
1 1 1   11    1    5 o  172.499   2.8163  298.223   9.5093  299.819   12.267  295.819   15.053  173.094   3.5434  171.905   4.3783 1.189178 5.632539 
1 1 1   11    1    6 o   97.081   2.3396   96.776   4.2127   87.522   7.3281  101.344   5.1484   93.511   3.9183  100.651   2.5576 -7.139305 4.679116 
1 1 1   11    1    7 o  294.740   3.1664  871.541   18.454  857.733   28.187  881.900   24.414  292.664   4.8155  296.815   4.1127 -4.150970 6.332763 
1 1 1   11    1    8 o  435.579   4.6132  1902.34   40.186  1879.31   56.831  1925.37   56.834  432.936   6.5634  438.223   6.4846 -5.286896 9.226497 
1 1 1   11    1    9 o  190.381   2.4348  360.795   9.1919  348.774   12.141  376.939   14.070  186.693   3.2516  194.069   3.6250 -7.376205 4.869615 
1 1 1   11    1   10 o  324.336   3.8715  1059.40   23.596  1069.78   28.878  1038.55   40.931  326.856   4.4175  321.817   6.3593 5.038605 7.743095 
1 1 1   11    1   11 o  152.320   2.6160  230.122   7.8131  221.901   10.019  242.877   12.480  148.896   3.3646  155.745   4.0066 -6.848953 5.231946 
1 1 1   11    1   12 o  114.185   3.1274  131.248   6.1016  131.831   7.0082  129.421   12.403  114.767   3.0532  113.604   5.4590 1.163582 6.254827 
1 1 1   11    1   13 o  187.915   3.5887  347.450   11.722  340.920   13.501  367.452   23.628  184.514   3.6585  191.316   6.1751 -6.802856 7.177487 
1 1 1   11    1   14 o  286.110   3.7362  822.310   20.924  814.505   33.107  827.502   27.000  284.890   5.8105  287.330   4.6984 -2.440125 7.472420 
1 1 1   11    1   15 o  121.528   3.3324  151.592   6.9256  141.169   13.851  155.067   7.9971  118.599   5.8393  124.458   3.2128 -5.858376 6.664744 
1 1 1   11    1   16 o   76.795   3.1451   58.769   4.5294   60.071   7.9712   58.148   5.5044   77.391   5.1499   76.199   3.6118 1.191681 6.290246 
1 1 1   11    1   17 o  139.751   3.6611  202.049   9.4716  179.189   16.432  213.424   11.591  133.553   6.1519  145.950   3.9709 -12.39680 7.322099 
1 1 1   11    1   18 o  357.134   4.3876  1285.76   30.652  1263.61   48.485  1300.50   39.560  354.368   6.8410  359.900   5.4959 -5.532196 8.775266 
1 1 1   11    1   19 o  127.875   2.6268  164.687   6.5536  159.832   10.410  167.875   8.4349  126.277   4.1219  129.472   3.2574 -3.194847 5.253675 
1 1 1   11    1   20 o   41.930   2.7783   17.496   2.2509   18.085   3.7247   17.157   2.8251   42.472   4.3849   41.388   3.4130 1.083790 5.556587 
1 1 1   11    1   21 o   34.011   3.2110   11.752   2.0537   11.147   3.5259   12.063   2.5265   33.322   5.2906   34.701   3.6404 -1.378342 6.422066 
1 1 1   11    1   22 f   39.650   3.1018   15.560   2.3901   16.622   3.9252   14.934   3.0130   40.699   4.8223   38.601   3.9028 2.098068 6.203697 
1 1 1   11    1   23 o  132.474   3.2496  174.728   7.4622  178.827   14.983  173.376   8.6055  133.389   5.6163  131.559   3.2706 1.829483 6.499159 
1 1 1   11    1   24 o   75.976   3.3836   58.039   4.7597   57.715   8.5193   58.186   5.7390   75.765   5.6222   76.187   3.7664 -0.4217911 6.767151 
1 1 1   11    1   25 o   97.909   3.2807   95.601   5.9977   98.003   10.648   94.484   7.2586   98.737   5.3923   97.080   3.7384 1.656708 6.561425 
1 1 1   11    1   26 o   89.212   3.3317   80.476   5.5074   78.565   9.7963   81.359   6.6594   88.353   5.5438   90.071   3.6968 -1.717865 6.663342 
1 1 1   11    1   27 o   16.757   4.5026   1.4422   1.6451   3.6488   4.0377   1.0030   1.8013   20.813   7.5308   12.701   4.9378 8.112329 9.005264 
1 1 1   11    1   28 o   34.928   4.2884   12.462   2.6338   12.762   4.9507   12.344   3.1106   34.819   7.3388   35.038   4.4389 -0.2194061 8.576812 
1 1 1   11    1   29 o  122.416   3.3956  148.957   7.8094  157.060   13.787  145.129   9.4760  124.679   5.5291  120.153   3.9433 4.525742 6.791235 
1 1 1   11    1   30 o  100.337   3.3957  101.481   6.3232  101.945   11.290  101.269   7.6324  100.332   5.6265  100.341   3.8032 -0.9826660E-02 6.791329 
1 1 1   11    1   31 o  157.725   4.2226   0.0000   0.0000  ?   ?   250.943   13.320  ?   ?   157.725   4.2226      ?      ? 
1 1 1   11    1   32 o   64.294   4.9647   0.0000   0.0000  ?   ?    41.922   6.3840  ?   ?    64.294   4.9647      ?      ? 
1 1 1   11    1   33 o   21.755   6.5544   4.9209   3.0857   4.9209   3.0857  ?   ?    21.755   6.5544  ?   ?       ?      ? 
1 1 1   11    1   34 o   76.996   2.6225   59.856   4.0352   63.182   5.7629   56.656   5.6521   79.108   3.6424   74.884   3.7739 4.223503 5.244953 
1 1 1   11    1   35 o   85.140   2.6762   73.308   4.5557   75.129   6.5402   71.591   6.3496   86.164   3.7952   84.116   3.7743 2.047821 5.352448 
1 1 1   11    1   36 o   20.591   5.3008   3.7579   2.8564   2.7697   4.2302   4.5860   3.8726   19.545   7.5734   21.638   7.4187 -2.093256 10.60157 
1 1 1   11    1   37 o   45.565   2.9607   21.346   2.6680   18.778   3.9050   23.594   3.6538   42.897   4.5516   48.233   3.7877 -5.336487 5.921485 
1 1 1   11    1   38 o   39.606   3.0718   16.011   2.4185   18.531   3.5104   13.735   3.3366   42.610   4.1192   36.602   4.5580 6.008209 6.143526 
1 1 1   11    1   39 o   26.656   3.5751   7.5415   1.8333   8.2437   2.6898   6.9322   2.5053   27.844   5.0128   25.467   5.0987 2.377672 7.150203 
1 1 1   11    1   40 o   54.574   2.4466   29.758   2.5865   32.514   4.2988   28.194   3.2382   56.417   3.8098   52.730   3.0706 3.686180 4.893172 
1 1 1   11    1   41 o   46.233   2.5960   22.135   2.2959   20.871   3.7884   22.869   2.8863   45.014   4.2081   47.451   3.0414 -2.437424 5.192080 
1 1 1   11    1   42 o   44.276   2.5803   19.426   2.2429   24.306   3.6108   16.360   2.8619   48.623   3.7131   39.929   3.5838 8.693951 5.160530 
1 1 1   11    1   43 o   23.335   3.5996   6.1373   1.6007   4.9262   2.6890   6.8020   1.9921   21.026   6.0614   25.643   3.8842 -4.617756 7.199152 
1 1 1   11    1   44 o   47.547   2.2846   23.174   2.1708   24.270   3.1429   22.175   3.0018   48.619   3.2322   46.474   3.2296 2.145096 4.569155 
1 1 1   11    1   45 o   37.564   2.8687   14.764   2.1478   14.406   3.1456   15.077   2.9397   37.061   4.2439   38.067   3.8611 -1.006161 5.737484 
1 1 1   11    1   46 o   23.567   3.3864   6.0199   1.5056   6.6302   2.4607   5.6548   1.9034   24.337   5.2069   22.798   4.3311 1.538858 6.772748 
1 1 1   11    1   47 o   20.063   3.4490   4.4819   1.3949   5.8826   2.0311   3.2316   1.9190   23.098   4.5591   17.029   5.1766 6.069048 6.898041 
1 1 1   11    1   48 o   32.585   2.8166   11.410   1.7974   9.0542   2.5767   13.643   2.5084   29.039   4.4366   36.131   3.4713 -7.091974 5.633265 
1 1 1   11    1   49 o   18.120   3.6584   3.7985   1.3839   3.7864   2.1090   3.8076   1.8338   18.038   5.4155   18.202   4.9200 -0.1644688 7.316716 
1 1 1   11    1   50 o   34.388   2.6857   12.429   1.8170   15.946   2.7501   9.7040   2.4206   38.777   3.5461   29.999   4.0344 8.777533 5.371331 
1 1 1   11    1   51 o   38.936   2.9394   15.763   2.1550   19.012   3.8711   14.304   2.5942   41.254   4.6918   36.618   3.5422 4.635830 5.878770 
1 1 1   11    2    0 o  488.419   4.3739  2388.66   60.402  2388.66   60.402  2388.66   60.402  488.419   6.1857  488.419   6.1857 -0.000000 0.000000 
1 1 1   11    2    1 o  297.380   2.9514  885.108   17.551  902.615   24.824  867.609   24.819  300.323   4.1329  294.437   4.2146 5.885590 5.902839 
1 1 1   11    2    2 o  133.831   1.9743  179.170   5.2845  179.390   7.4726  178.949   7.4741  133.913   2.7901  133.748   2.7941 0.1645966 3.948613 
1 1 1   11    2    3 o  320.694   3.3685  1031.57   21.362  1015.86   32.628  1043.35   28.261  318.526   5.1218  322.862   4.3766 -4.335724 6.737000 
1 1 1   11    2    4 o  218.565   2.8105  478.161   12.283  466.308   17.364  490.030   17.376  215.852   4.0223  221.279   3.9263 -5.426666 5.620929 
1 1 1   11    2    5 o  330.826   3.6808  1096.19   24.351  1077.00   34.435  1115.39   34.441  327.925   5.2504  333.727   5.1601 -5.801910 7.361636 
1 1 1   11    2    6 o  156.829   2.7187  247.367   8.3298  240.450   13.189  251.956   10.744  154.981   4.2550  158.677   3.3854 -3.696030 5.437461 
1 1 1   11    2    7 o  152.659   2.2148  232.576   6.6989  237.564   10.246  228.852   8.8535  154.079   3.3248  151.239   2.9270 2.840149 4.429609 
1 1 1   11    2    8 o  375.820   3.7843  1415.93   28.148  1407.72   42.961  1422.10   37.259  374.816   5.7309  376.823   4.9438 -2.007538 7.568674 
1 1 1   11    2    9 o   63.099   2.1234   39.823   2.6745   39.603   3.6655   40.072   3.9110   62.914   2.9131   63.283   3.0901 -0.3693504 4.246714 
1 1 1   11    2   10 o  159.588   2.7574  256.336   8.5688  261.209   10.990  248.781   13.685  161.554   3.4013  157.623   4.3409 3.930313 5.514773 
1 1 1   11    2   11 o  391.613   4.7124  1540.21   36.131  1543.92   46.598  1534.62   57.215  392.353   5.9383  390.874   7.3188 1.479034 9.424851 
1 1 1   11    2   12 f  121.516   3.3320  153.789   6.8082  159.128   7.8285  137.219   13.792  126.088   3.1044  116.945   5.8968 9.142242 6.664046 
1 1 1   11    2   13 o  176.502   2.7529  308.414   9.5605  293.180   12.323  331.443   15.152  171.111   3.6010  181.893   4.1651 -10.78241 5.505880 
1 1 1   11    2   14 o   99.790   2.1124   99.655   4.2145   96.029   5.9171  103.389   6.0042   97.947   3.0205  101.633   2.9538 -3.686394 4.224781 
1 1 1   11    2   15 o  191.440   3.1654  367.269   12.119  363.705   17.101  370.866   17.178  190.506   4.4883  192.374   4.4648 -1.868286 6.330806 
1 1 1   11    2   16 o  126.727   2.7880  161.123   7.0427  145.189   9.9120  177.369   10.008  120.380   4.1170  133.074   3.7605 -12.69453 5.575926 
1 1 1   11    2   17 o  110.020   2.4705  121.701   5.3285  118.775   8.3604  123.703   6.9149  108.885   3.8391  111.156   3.1105 -2.270920 4.941023 
1 1 1   11    2   18 o  154.757   2.4145  239.959   7.4673  228.315   10.535  251.716   10.586  150.977   3.4889  158.537   3.3386 -7.559570 4.828967 
1 1 1   11    2   19 o  125.662   2.5481  159.029   6.2687  162.469   8.1250  153.969   9.8537  127.374   3.1894  123.950   3.9749 3.424469 5.096254 
1 1 1   11    2   20 o  220.727   3.1618  487.352   13.698  482.523   17.703  494.556   21.624  219.423   4.0341  222.031   4.8697 -2.607712 6.323545 
1 1 1   11    2   21 o   63.411   2.3888   40.435   2.9832   41.250   3.9147   39.306   4.6073   64.185   3.0495   62.636   3.6778 1.548943 4.777659 
1 1 1   11    2   22 o   89.575   2.4378   79.956   4.3023   78.004   5.5894   82.793   6.7395   88.253   3.1667   90.896   3.7073 -2.642860 4.875634 
1 1 1   11    2   23 o  147.845   2.9066  219.175   8.5942  219.335   12.199  219.018   12.109  147.897   4.1243  147.792   4.0967 0.1043854 5.813124 
1 1 1   11    2   24 o   36.297   2.9891   13.262   2.1581   12.701   3.1829   13.739   2.9360   35.577   4.4733   37.017   3.9658 -1.439621 5.978120 
1 1 1   11    2   25 o   48.952   2.8387   24.072   2.7709   23.479   4.0498   24.594   3.7994   48.378   4.1855   49.526   3.8358 -1.148003 5.677315 
1 1 1   11    2   26 o   29.220   3.4171   8.5602   1.9406   10.012   2.9779   7.4884   2.5584   31.567   4.7167   26.872   4.9456 4.695805 6.834199 
1 1 1   11    2   27 o   52.992   2.8051   28.345   2.9569   25.993   4.2839   30.486   4.0865   50.867   4.2109   55.116   3.7072 -4.249546 5.610263 
1 1 1   11    2   28 o  120.917   2.7407  146.795   6.6260  151.770   9.4389  141.961   9.3038  122.942   3.8388  118.893   3.9127 4.048843 5.481369 
1 1 1   11    2   29 o  144.153   2.8925  208.934   8.3362  217.147   11.895  201.008   11.686  146.945   4.0475  141.362   4.1334 5.583145 5.785051 
1 1 1   11    2   30 o  119.651   2.7692  144.032   6.6263  146.086   9.4378  142.034   9.3058  120.492   3.9163  118.810   3.9163 1.682846 5.538476 
1 1 1   11    2   31 o   15.698   3.4125   2.5372   1.4967  -4.5894   3.3638   4.2962   1.6712   11.139   5.3327   20.257   4.2596 -9.118530 6.825084 
1 1 1   11    2   32 o  131.191   3.8629  174.825   10.120  189.102   14.586  161.577   14.051  136.394   5.3472  125.988   5.5764 10.40654 7.725852 
1 1 1   11    2   33 o   68.591   3.4825   47.341   4.7523   54.366   7.1110   41.670   6.3884   73.159   4.8599   64.023   4.9892 9.136581 6.964999 
1 1 1   11    2   34 o   70.916   2.6424   50.715   3.7446   53.384   5.4221   48.281   5.1777   72.699   3.7292   69.134   3.7447 3.564812 5.284835 
1 1 1   11    2   35 o   45.307   4.1465   20.821   3.7573   20.821   3.7573  ?   ?    45.307   4.1465  ?   ?       ?      ? 
1 1 1   11    2   36 o   77.768   2.2285   59.032   3.3802   69.947   5.5780   52.698   4.2494   83.220   3.3514   72.316   2.9381 10.90358 4.456903 
1 1 1   11    2   37 f   31.676   3.8080   10.102   1.8191   11.168   4.3060   9.8706   2.0070   32.094   6.9063   31.257   3.2105 0.8368893 7.616036 
1 1 1   11    2   38 o   13.897   3.5215   1.5239   1.0400   2.1877   2.3623   1.3642   1.1584   15.818   5.7567   11.976   4.0575 3.841854 7.042918 
1 1 1   11    2   39 o   45.987   2.4748   20.744   2.1878   24.256   3.7496   18.931   2.6939   48.754   3.8454   43.221   3.1165 5.533684 4.949691 
1 1 1   11    2   40 o   19.511   3.5170   3.5333   1.2368   5.5194   2.5077   2.8950   1.4217   22.538   5.5846   16.483   4.2767 6.055832 7.034041 
1 1 1   11    2   41 o   29.069   3.1756   8.7269   1.6959   9.2506   2.9638   8.4719   2.0680   29.346   5.2384   28.793   3.5911 0.5530739 6.351152 
1 1 1   11    2   42 o   52.817   2.5998   28.950   2.5933   27.771   4.4142   29.572   3.2046   51.741   4.2657   53.894   2.9731 -2.152615 5.199524 
1 1 1   11    2   43 o   30.220   3.4974   10.232   1.8128   8.7322   3.3448   10.856   2.1572   27.897   6.1598   32.544   3.3143 -4.646439 6.994812 
1 1 1   11    2   44 o   15.074   3.8011   1.2294   1.1949   4.3622   2.8608   0.5674   1.3150   19.848   6.3697   10.300   4.1497 9.547781 7.602195 
1 1 1   11    2   45 o   20.777   4.7530   4.0756   1.6191   5.8053   4.9407   3.8675   1.7137   22.779   8.3217   18.775   4.5947 4.003082 9.505907 
1 1 1   11    2   46 o   16.601   4.2472   0.0000   0.0000  ?   ?    3.0204   1.4159  ?   ?    16.601   4.2472      ?      ? 
1 1 1   11    2   47 o   14.969   3.2050   2.0951   1.0109   3.6427   1.8015   1.3839   1.2213   18.027   4.8782   11.911   4.1582 6.116312 6.409935 
1 1 1   11    2   48 o   16.662   3.5119   2.8136   1.1134   3.7638   2.3058   2.5247   1.2714   18.173   5.7051   15.151   4.0972 3.021148 7.023882 
1 1 1   11    2   49 o   25.248   4.7166   8.4005   2.3390   9.0853   2.6622   6.0829   4.8974   28.764   4.6276   21.731   8.2200 7.033373 9.433106 
1 1 1   11    2   50 o   38.368   4.2552   16.219   2.6551   15.224   3.0044   19.770   5.6737   37.581   3.9972   39.155   7.5132 -1.573742 8.510384 
1 1 1   11    2   51 o   12.371   3.9248   0.1042   1.7545   0.5124   1.9644  -1.5064   3.9016   11.520   4.8913   13.221   6.1393 -1.700896 7.849553 
1 1 1   11    3    0 f  139.425   2.0071  194.672   7.9080  194.672   7.9080  194.672   7.9080  139.425   2.8385  139.425   2.8385 -0.000000 0.000000 
1 1 1   11    3    1 o   84.308   1.8318   71.143   3.0861   67.855   4.3680   74.421   4.3610   82.360   2.6517   86.255   2.5280 -3.894569 3.663651 
1 1 1   11    3    2 o  247.477   2.6149  612.868   12.942  606.004   18.297  619.740   18.309  246.089   3.7176  248.864   3.6785 -2.775146 5.229900 
1 1 1   11    3    3 o  299.314   3.4227  896.975   20.489  889.291   28.975  904.660   28.976  298.030   4.8611  300.598   4.8197 -2.567230 6.845413 
1 1 1   11    3    4 o  122.005   2.2269  148.913   5.4332  145.776   7.6389  152.124   7.7294  120.705   3.1643  123.306   3.1342 -2.600761 4.453778 
1 1 1   11    3    5 o  111.535   2.3230  125.065   4.8928  122.689   8.4074  126.282   6.0167  110.719   3.7967  112.352   2.6776 -1.633324 4.645948 
1 1 1   11    3    6 o   90.640   2.3817   82.889   4.2193   78.879   6.6324   85.615   5.4686   88.777   3.7354   92.504   2.9559 -3.727386 4.763454 
1 1 1   11    3    7 o  170.959   3.4615  295.532   9.4344  288.010   21.052  297.422   10.553  169.508   6.2098  172.410   3.0606 -2.901978 6.923035 
1 1 1   11    3    8 o  120.021   2.2226  144.142   5.3346  144.331   7.4907  143.948   7.5990  120.102   3.1185  119.941   3.1678 0.1608200 4.445213 
1 1 1   11    3    9 o  543.590   5.5441  2967.09   60.263  2896.29   85.160  3038.11   85.289  537.069   7.9282  550.111   7.7520 -13.04199 11.08829 
1 1 1   11    3   10 o  316.462   3.5569  1003.34   22.512  992.128   31.769  1014.65   31.905  314.685   5.0478  318.240   5.0127 -3.555786 7.113887 
1 1 1   11    3   11 o  133.305   2.2735  177.860   6.0612  177.506   8.5368  178.221   8.6074  133.172   3.2052  133.439   3.2252 -0.2671661 4.547002 
1 1 1   11    3   12 o   46.661   2.1378   21.739   1.9915   20.017   2.7483   23.644   2.8900   44.719   3.0728   48.603   2.9730 -3.884300 4.275618 
1 1 1   11    3   13 o  193.419   2.6504  374.654   10.253  373.801   14.472  375.514   14.528  193.199   3.7453  193.640   3.7512 -0.4415588 5.300871 
1 1 1   11    3   14 o  197.020   2.6558  388.771   10.464  392.611   14.771  384.902   14.826  197.999   3.7300  196.041   3.7815 1.957413 5.311558 
1 1 1   11    3   15 o  236.721   3.6020  562.298   17.032  528.959   24.041  595.895   24.134  229.653   5.2343  243.789   4.9497 -14.13562 7.204010 
1 1 1   11    3   16 o  111.385   2.6562  124.259   5.9170  122.750   8.3325  125.793   8.4036  110.703   3.7635  112.067   3.7494 -1.364540 5.312372 
1 1 1   11    3   17 o   55.020   2.4086   30.067   2.6142   28.892   3.3971   31.774   4.0936   53.718   3.1620   56.322   3.6341 -2.603649 4.817134 
1 1 1   11    3   18 o  169.718   2.5216  288.574   8.5573  281.193   12.092  295.980   12.112  167.540   3.6086  171.896   3.5230 -4.355759 5.043203 
1 1 1   11    3   19 o  300.177   3.4722  904.180   20.839  878.919   29.451  929.510   29.492  295.964   4.9754  304.390   4.8444 -8.425476 6.944306 
1 1 1   11    3   20 o  168.336   2.5010  283.853   8.4202  284.895   11.898  282.807   11.918  168.646   3.5275  168.026   3.5465 0.6206818 5.002073 
1 1 1   11    3   21 o  178.338   3.1583  318.946   11.264  316.851   15.971  321.020   15.890  177.752   4.4925  178.923   4.4403 -1.171249 6.316577 
1 1 1   11    3   22 o   79.207   2.6358   62.862   4.1749   63.369   5.9667   62.376   5.8436   79.519   3.7517   78.896   3.7034 0.6232300 5.271668 
1 1 1   11    3   23 o  162.441   3.0197  264.627   9.8094  270.338   13.942  259.028   13.804  164.179   4.2458  160.703   4.2950 3.476349 6.039417 
1 1 1   11    3   24 o   56.965   2.6980   32.367   3.0624   36.576   4.4965   28.726   4.1824   60.405   3.7219   53.525   3.9070 6.879848 5.396013 
1 1 1   11    3   25 o   45.038   2.8875   20.097   2.5797   24.108   3.8746   16.902   3.4575   49.030   3.9512   41.046   4.2118 7.984379 5.775061 
1 1 1   11    3   26 o   57.718   2.6743   33.369   3.0848   34.811   4.4680   32.055   4.2642   58.908   3.7924   56.529   3.7717 2.378700 5.348640 
1 1 1   11    3   27 o   64.283   2.6745   41.489   3.4354   41.168   4.9537   41.787   4.7685   64.038   3.8678   64.529   3.6949 -0.4908295 5.348998 
1 1 1   11    3   28 o   46.829   2.7306   21.684   2.5214   27.548   3.8096   17.114   3.3634   52.387   3.6360   41.271   4.0748 11.11609 5.461156 
1 1 1   11    3   29 o   14.205   3.6847   1.6711   1.2726   1.0713   2.5146   1.8776   1.4755   14.461   5.7739   13.950   4.5794 0.5105400 7.369476 
1 1 1   11    3   30 o   80.370   3.1215   63.434   4.7262   70.072   8.3825   60.341   5.7225   83.277   5.0329   77.462   3.6937 5.814278 6.242929 
1 1 1   11    3   31 o   36.674   3.1921   13.645   2.3253   15.494   3.2930   11.807   3.2840   39.187   4.2017   34.161   4.8067 5.026157 6.384197 
1 1 1   11    3   32 f   36.321   3.1558   10.781   1.9196   18.552   4.4568   9.0109   2.1270   42.735   5.2146   29.908   3.5559 12.82623 6.311588 
1 1 1   11    3   33 o  141.877   3.2785  196.173   8.7539  228.064   15.706  181.802   10.543  149.622   5.2487  134.131   3.9302 15.49139 6.557077 
1 1 1   11    3   34 o   68.856   2.6852   42.555   3.1288   58.425   6.9197   38.476   3.5078   75.864   4.5606   61.848   2.8358 14.01588 5.370385 
1 1 1   11    3   35 o   46.576   4.2013   22.425   3.8953   23.606   5.3575   21.100   5.6737   47.961   5.5853   45.191   6.2775 2.769741 8.402544 
1 1 1   11    3   36 o   40.119   2.3544   15.212   1.7670   19.240   3.2540   13.528   2.1043   43.592   3.7323   36.645   2.8711 6.947147 4.708848 
1 1 1   11    3   37 o   49.332   2.8564   23.107   2.2734   27.595   5.2239   22.058   2.5250   51.870   5.0356   46.794   2.6980 5.075409 5.712825 
1 1 1   11    3   38 o   64.643   2.0743   39.461   2.5707   52.445   4.4896   33.128   3.1355   71.991   3.1181   57.295   2.7363 14.69636 4.148516 
1 1 1   11    3   39 o   35.642   4.1765   13.127   2.7458   12.368   3.3438   14.698   4.8114   34.608   4.8309   36.676   6.8144 -2.067081 8.353101 
1 1 1   11    3   40 o   21.125   5.0883   4.2681   2.3311   3.8496   2.7024   5.4850   4.6080   19.193   6.1941   23.058   8.0743 -3.865324 10.17650 
1 1 1   11    3   41 o   13.817   4.1773   0.3248   1.9739   0.7849   2.3970  -0.6448   3.4794   13.478   5.5388   14.156   6.2546 -0.6785364 8.354547 
1 1 1   11    3   42 o   47.647   3.7778   24.294   3.3937   24.869   4.1976   23.207   5.7669   48.945   4.2880   46.350   6.2210 2.595036 7.555680 
1 1 1   11    3   43 f   15.559   4.4601   1.2038   2.1224   0.3264   2.6814   2.6756   3.4729   13.358   5.6944   17.761   6.8662 -4.402994 8.920213 
1 1 1   11    3   44 o   15.930   6.0708   2.2012   2.6877   2.2012   2.6877  ?   ?    15.930   6.0708  ?   ?       ?      ? 
1 1 1   11    3   45 o   16.980   6.3262   2.7336   2.8756   2.7336   2.8756  ?   ?    16.980   6.3262  ?   ?       ?      ? 
1 1 1   11    3   46 o   36.501   5.3942   15.517   3.6979   18.890   6.1862   13.642   4.6127   39.067   8.1809   33.935   7.0329 5.132133 10.78837 
1 1 1   11    3   47 f   32.060   4.1436   11.749   2.5044   12.061   3.1864   11.244   4.0508   33.420   4.7671   30.700   6.7789 2.720160 8.287271 
1 1 1   11    3   48 o   22.469   5.1400   6.2564   2.6491   5.4434   4.1644   6.8090   3.4333   21.319   7.6545   23.620   6.8620 -2.301435 10.27998 
1 1 1   11    3   49 o   17.447   4.3070   3.1066   1.8668   1.7643   2.3944   5.1873   2.9811   14.326   5.6612   20.568   6.4924 -6.242104 8.613956 
1 1 1   11    3   50 o   23.002   4.4230   6.8124   2.1408   7.9504   2.7357   5.0147   3.4384   25.998   5.4374   20.006   6.9777 5.991768 8.846087 
1 1 1   11    3   51 o   19.529   4.8549   4.6802   2.2093   4.6243   2.5803   4.8340   4.2768   19.401   6.0239   19.657   7.6154 -0.2559032 9.709875 
1 1 1   11    4    0 o   85.150   2.1230   72.792   5.0991   72.792   5.0991   72.792   5.0991   85.150   3.0023   85.150   3.0023 -0.000000 0.000000 
1 1 1   11    4    1 o  207.348   2.5389  428.068   10.445  446.597   15.945  414.140   13.824  211.251   3.7739  203.444   3.3975 7.807144 5.077882 
1 1 1   11    4    2 o   31.942   2.7110   10.692   1.6231   8.6731   2.6722   11.873   2.0431   29.434   4.5393   34.449   2.9654 -5.014927 5.422051 
1 1 1   11    4    3 f  268.891   3.5567  722.660   18.762  731.060   29.643  717.046   24.234  270.157   5.4863  267.626   4.5276 2.531036 7.113329 
1 1 1   11    4    4 o  152.083   2.5273  231.918   7.2540  230.082   12.516  232.847   8.9016  151.610   4.1277  152.556   2.9175 -0.9459076 5.054663 
1 1 1   11    4    5 f   53.050   2.2907   28.374   2.2945   27.508   3.9316   28.821   2.8257   52.426   3.7497   53.674   2.6323 -1.248089 4.581387 
1 1 1   11    4    6 o  285.911   3.7191  821.267   20.810  806.875   32.876  830.888   26.880  283.763   5.7928  288.059   4.6657 -4.295624 7.438118 
1 1 1   11    4    7 f  307.632   3.9049  944.906   23.587  965.034   37.252  931.437   30.473  310.305   6.0025  304.960   4.9963 5.345276 7.809807 
1 1 1   11    4    8 o  249.524   3.0780  623.816   15.347  651.441   21.650  595.913   21.759  255.088   4.2437  243.960   4.4595 11.12819 6.155995 
1 1 1   11    4    9 o   38.386   2.3122   14.679   1.7559   14.313   2.3063   15.184   2.7084   37.820   3.0491   38.951   3.4767 -1.130871 4.624327 
1 1 1   11    4   10 o  181.066   2.5591  328.236   9.2658  331.604   13.032  324.793   13.176  182.008   3.5802  180.125   3.6576 1.883011 5.118154 
1 1 1   11    4   11 o  163.976   2.4478  269.174   8.0276  268.671   11.318  269.684   11.387  163.822   3.4544  164.130   3.4690 -0.3077393 4.895661 
1 1 1   11    4   12 o   89.006   2.0818   79.291   3.7038   79.315   5.1549   79.265   5.3252   89.021   2.8953   88.991   2.9920 0.3022766E-01 4.163534 
1 1 1   11    4   13 o  218.790   2.8178  479.487   12.329  469.680   17.390  489.398   17.481  216.538   4.0154  221.042   3.9543 -4.504303 5.635563 
1 1 1   11    4   14 o   84.697   2.4011   72.870   3.9710   66.478   6.1762   77.374   5.1847   81.472   3.7904   87.922   2.9485 -6.449623 4.802115 
1 1 1   11    4   15 o  379.512   4.6293  1451.32   34.388  1425.62   54.289  1468.55   44.440  376.509   7.2095  382.515   5.8089 -6.005188 9.258563 
1 1 1   11    4   16 o  221.728   3.2082  492.620   13.959  493.849   21.987  491.790   18.067  221.908   4.9542  221.548   4.0774 0.3603363 6.416355 
1 1 1   11    4   17 o   40.811   2.2809   16.768   1.8512   15.458   2.6926   17.943   2.5493   39.287   3.4269   42.335   3.0110 -3.047832 4.561724 
1 1 1   11    4   18 o  228.553   2.7114  524.830   12.259  513.451   18.662  533.468   16.259  226.332   4.1228  230.773   3.5228 -4.441681 5.422861 
1 1 1   11    4   19 o  140.430   2.4187  195.917   6.4564  202.646   11.088  192.465   7.9415  142.206   3.8986  138.654   2.8638 3.552353 4.837394 
1 1 1   11    4   20 o  136.162   2.2120  186.163   5.9649  181.787   9.0346  189.546   7.9419  134.726   3.3530  137.598   2.8859 -2.872299 4.423912 
1 1 1   11    4   21 o  100.008   2.0317   99.666   4.0451  104.805   6.0740   95.571   5.4226  102.310   2.9684   97.707   2.7750 4.603607 4.063481 
1 1 1   11    4   22 o  144.837   2.6342  209.749   7.4961  212.768   11.797  207.705   9.7082  145.680   4.0488  143.993   3.3711 1.687897 5.268450 
1 1 1   11    4   23 o   62.590   2.4548   38.241   3.0266   45.297   4.8182   33.643   3.8898   67.232   3.5832   57.949   3.3563 9.283459 4.909581 
1 1 1   11    4   24 f  161.335   2.6888  260.454   8.5120  263.511   13.440  258.407   10.999  162.085   4.1461  160.585   3.4246 1.500320 5.377581 
1 1 1   11    4   25 o   36.672   3.0448   13.235   2.2040   15.093   3.4756   11.986   2.8503   38.777   4.4815   34.566   4.1230 4.211029 6.089585 
1 1 1   11    4   26 f  124.136   3.5352  155.817   8.1971  157.357   9.9786  152.622   14.375  125.214   3.9846  123.059   5.8405 2.154633 7.070302 
1 1 1   11    4   27 o   40.458   4.0526   16.213   2.9876   15.804   3.5357   17.233   5.5862   39.651   4.4585   41.265   6.7687 -1.613605 8.105156 
1 1 1   11    4   28 f   40.051   3.9633   15.767   2.9152   15.160   3.4602   17.252   5.4117   38.824   4.4562   41.278   6.5553 -2.453320 7.926543 
1 1 1   11    4   29 o   58.078   3.8552   36.624   4.0226   41.007   4.9204   27.789   6.9852   63.864   3.8522   52.291   6.6792 11.57326 7.710474 
1 1 1   11    4   30 f   69.879   3.9506   49.659   5.4959   54.475   7.7170   44.703   7.8289   73.382   5.2582   66.376   5.8974 7.005737 7.901119 
1 1 1   11    4   31 o   88.771   3.8250   79.404   6.7910   79.404   6.7910  ?   ?    88.771   3.8250  ?   ?       ?      ? 
1 1 1   11    4   32 o   74.597   3.9275   56.154   5.8596   56.154   5.8596  ?   ?    74.597   3.9275  ?   ?       ?      ? 
1 1 1   11    4   33 o   59.907   5.6625   36.691   6.7846   36.691   6.7846  ?   ?    59.907   5.6625  ?   ?       ?      ? 
1 1 1   11    4   34 o   54.049   5.7585   29.926   6.2248   29.926   6.2248  ?   ?    54.049   5.7585  ?   ?       ?      ? 
1 1 1   11    4   35 o   25.665   4.7911   7.4141   2.4847   8.5305   3.0570   5.2410   4.2652   28.375   5.5857   22.954   7.7859 5.421432 9.582280 
1 1 1   11    4   36 o   58.911   3.5428   35.515   3.9138   35.556   4.7756   35.430   6.8305   59.194   4.0338   58.627   5.8254 0.5668030 7.085658 
1 1 1   11    4   37 o   32.308   5.1301   11.345   3.2354   10.153   4.4293   12.709   4.7373   30.442   7.3480   34.174   7.1611 -3.731699 10.26029 
1 1 1   11    4   38 f   69.795   3.5341   51.030   4.6233   52.743   5.6922   47.710   7.9255   71.934   3.9565   67.657   5.8571 4.277260 7.068249 
1 1 1   11    4   39 o   24.280   4.9768   6.7136   2.4578   7.3852   2.8605   4.8190   4.8046   26.128   5.6345   22.432   8.2052 3.696838 9.953504 
1 1 1   11    4   40 o   29.352   4.5509   8.5549   2.5192   6.1564   3.0753   13.448   4.3926   23.650   6.3618   35.054   6.5092 -11.40368 9.101745 
1 1 1   11    4   41 o   74.014   3.4400   56.553   4.8081   55.594   5.8854   58.477   8.3373   73.550   4.0010   74.479   5.5971 -0.9288788 6.880061 
1 1 1   11    4   42 o   31.859   4.6684   11.199   2.7871   10.648   3.4843   12.178   4.6440   31.133   5.8119   32.584   7.3073 -1.451653 9.336734 
1 1 1   11    4   43 o   27.329   4.9144   8.4634   2.6467   7.9721   3.3895   9.2309   4.2365   26.517   6.4451   28.141   7.4206 -1.624149 9.828773 
1 1 1   11    4   44 o   76.192   4.0172   60.536   6.1216   60.536   6.1216  ?   ?    76.192   4.0172  ?   ?       ?      ? 
1 1 1   11    4   45 o   37.824   4.2410   16.626   2.9080   18.631   3.6807   13.297   4.7436   42.057   4.3759   33.592   7.2662 8.464886 8.482085 
1 1 1   11    4   46 o   16.289   4.9570   1.2380   2.6109  -0.2441   5.5362   1.6620   2.9609   17.220   7.7277   15.359   6.2106 1.860708 9.914081 
1 1 1   11    4   47 o   19.927   4.2993   4.3045   2.1753   7.5023   2.9932   0.7248   3.1669   25.403   5.9832   14.452   6.1755 10.95104 8.598546 
1 1 1   11    4   48 o   13.634   4.2010  -0.0048   1.9796   1.7231   3.6279  -0.7374   2.3623   16.151   6.7408   11.117   5.0157 5.033570 8.402081 
1 1 1   11    4   49 o   51.700   4.0835   31.288   4.1181   35.231   5.5608   26.500   6.1282   56.290   4.9394   47.110   6.5041 9.179546 8.167078 
1 1 1   11    4   50 o   22.573   4.6803   6.5575   2.2762   7.3010   3.0272   5.5901   3.4528   24.283   6.2085   20.863   7.0053 3.420547 9.360584 
1 1 1   11    4   51 o   13.190   3.9001   0.9468   1.7403   0.1497   2.4157   1.8068   2.5092   12.003   5.2630   14.377   5.7571 -2.374434 7.800171 
1 1 1   11    5    0 o  137.092   2.3063  188.318   8.9314  188.318   8.9314  188.318   8.9314  137.092   3.2615  137.092   3.2615 -0.000000 0.000000 
1 1 1   11    5    1 o  261.651   3.1193  685.451   16.320  668.689   23.066  702.252   23.093  258.445   4.4625  264.858   4.3595 -6.413330 6.238549 
1 1 1   11    5    2 o  292.463   3.7955  859.864   21.715  841.597   34.314  872.065   28.045  289.810   5.9201  295.116   4.7516 -5.305267 7.591087 
1 1 1   11    5    3 f  200.392   2.6735  402.017   10.708  384.805   15.109  419.387   15.178  196.079   3.8529  204.706   3.7074 -8.627853 5.346909 
1 1 1   11    5    4 o  181.722   2.8631  330.118   10.209  332.806   16.108  328.314   13.199  182.322   4.4173  181.122   3.6436 1.200485 5.726134 
1 1 1   11    5    5 o  235.065   3.2974  561.728   15.072  514.221   23.746  593.782   19.505  226.574   5.2401  243.557   4.0041 -16.98303 6.594858 
1 1 1   11    5    6 o  346.994   4.2930  1212.94   29.123  1176.78   45.987  1237.16   37.631  342.566   6.7121  351.422   5.3541 -8.855927 8.585998 
1 1 1   11    5    7 o  174.225   2.7899  302.313   9.5258  296.414   12.244  311.360   15.163  172.098   3.5572  176.352   4.2990 -4.253448 5.579875 
1 1 1   11    5    8 o   96.717   2.3681   93.064   4.5298   97.171   7.0092   90.118   5.9359   98.534   3.5568   94.900   3.1274 3.634224 4.736168 
1 1 1   11    5    9 o  123.865   2.2582  153.635   5.5902  156.808   7.8137  150.309   8.0012  125.178   3.1211  122.552   3.2644 2.625694 4.516338 
1 1 1   11    5   10 o  123.697   2.2443  153.151   5.5515  153.630   7.7915  152.656   7.9120  123.895   3.1444  123.499   3.2032 0.3951187 4.488674 
1 1 1   11    5   11 o  168.568   2.4544  284.462   8.2736  277.899   11.647  291.148   11.755  166.604   3.4953  170.532   3.4467 -3.927963 4.908865 
1 1 1   11    5   12 f  271.674   3.2325  739.655   17.564  737.917   24.792  741.406   24.887  271.354   4.5682  271.993   4.5748 -0.6397095 6.465101 
1 1 1   11    5   13 o   69.654   1.9713   48.891   2.7196   45.782   4.0636   51.412   3.6600   67.631   3.0043   71.678   2.5531 -4.046974 3.942598 
1 1 1   11    5   14 o  102.600   2.4000  105.886   4.8382  102.684   7.5246  108.144   6.3172  101.259   3.7155  103.941   3.0388 -2.682152 4.799981 
1 1 1   11    5   15 o  336.113   4.1910  1134.97   27.608  1129.94   43.571  1138.34   35.687  335.359   6.4962  336.867   5.2969 -1.507813 8.381952 
1 1 1   11    5   16 o  215.168   3.4415  464.340   14.809  469.615   20.896  459.017   20.990  216.401   4.8280  213.935   4.9057 2.465546 6.882964 
1 1 1   11    5   17 o   67.764   2.0034   45.950   2.7073   46.210   3.9898   45.729   3.6855   67.939   2.9363   67.590   2.7264 0.3492584 4.006898 
1 1 1   11    5   18 o  226.986   2.8978  516.386   13.154  513.737   18.487  519.104   18.722  226.398   4.0828  227.574   4.1134 -1.175720 5.795604 
1 1 1   11    5   19 o  266.807   3.1610  713.704   16.866  701.577   23.718  726.110   23.989  264.513   4.4834  269.102   4.4573 -4.589355 6.321996 
1 1 1   11    5   20 o  112.802   2.2552  127.446   5.0834  128.083   7.0517  126.757   7.3346  113.099   3.1175  112.505   3.2597 0.5936661 4.510483 
1 1 1   11    5   21 o  105.497   2.5389  111.060   5.3033  114.574   8.1505  108.480   6.9839  106.926   3.8113  104.068   3.3554 2.857567 5.077867 
1 1 1   11    5   22 o  169.135   2.8609  288.233   9.4912  279.244   14.836  294.461   12.349  166.846   4.4459  171.423   3.6019 -4.577240 5.721865 
1 1 1   11    5   23 o  210.005   3.1212  443.081   12.871  439.122   20.173  445.799   16.715  209.147   4.8226  210.863   3.9636 -1.716385 6.242372 
1 1 1   11    5   24 f  199.949   3.3579  401.276   13.426  391.453   18.808  411.483   19.171  197.453   4.7627  202.446   4.7348 -4.993393 6.715776 
1 1 1   11    5   25 o   97.059   3.4861   96.302   6.2768   99.283   7.6385   90.105   11.014   99.500   3.8384   94.617   5.8205 4.883301 6.972252 
1 1 1   11    5   26 o   63.345   3.5871   40.657   4.2180   41.149   5.1100   39.607   7.4721   64.025   3.9906   62.666   5.9618 1.358692 7.174139 
1 1 1   11    5   27 o   60.998   3.5757   37.636   4.0610   37.946   4.9278   36.978   7.1695   61.469   4.0083   60.527   5.9225 0.9420128 7.151439 
1 1 1   11    5   28 o   17.858   4.8639   2.1674   2.3015   2.2022   2.7520   2.0865   4.1977   16.729   6.1976   18.986   7.4979 -2.256674 9.727737 
1 1 1   11    5   29 o   29.935   5.4181   9.5268   3.3264   6.7736   4.7253   12.231   4.6835   25.837   8.1758   34.033   7.1120 -8.196007 10.83625 
1 1 1   11    5   30 o   85.519   3.8410   73.606   6.5695   73.606   6.5695  ?   ?    85.519   3.8410  ?   ?       ?      ? 
1 1 1   11    5   31 o   48.870   4.2089   24.110   4.1138   24.110   4.1138  ?   ?    48.870   4.2089  ?   ?       ?      ? 
1 1 1   11    5   32 o   32.626   4.3909   10.734   2.6363   10.078   3.1833   12.165   4.7033   31.506   5.0520   33.746   7.1831 -2.239864 8.781735 
1 1 1   11    5   33 o   19.272   4.9990   2.5682   2.6918   5.3394   3.8813   0.0000   3.7363   22.912   7.4260   15.631   6.6945 7.280938 9.998089 
1 1 1   11    5   34 o   42.673   6.3897   18.768   5.4533   18.768   5.4533  ?   ?    42.673   6.3897  ?   ?       ?      ? 
1 1 1   11    5   35 o   71.439   3.4269   52.122   4.5822   52.240   5.5820   51.879   8.0237   71.814   3.8864   71.063   5.6455 0.7502441 6.853869 
1 1 1   11    5   36 o  102.350   3.4626  107.479   6.6435  108.289   8.1167  105.835   11.564  103.331   3.9275  101.369   5.7038 1.961929 6.925201 
1 1 1   11    5   37 o   41.105   3.8480   16.771   3.0113   15.390   3.6678   19.625   5.2746   38.765   4.7307   43.445   6.0704 -4.679756 7.696075 
1 1 1   11    5   38 o   50.985   4.4429   27.645   4.4585   30.792   6.0584   23.927   6.5849   54.452   5.5630   47.517   6.9290 6.935455 8.885882 
1 1 1   11    5   39 o   54.064   3.6519   30.944   3.6521   32.084   4.4518   28.597   6.3867   56.020   3.9734   52.108   6.1283 3.911816 7.303727 
1 1 1   11    5   40 o   17.420   4.7147   2.4615   2.2297   2.5111   2.7848   2.3728   3.7218   16.868   6.2372   17.972   7.0719 -1.104029 9.429468 
1 1 1   11    5   41 o   41.719   4.0439   18.677   3.1588   19.246   3.8889   17.574   5.4156   43.099   4.5117   40.340   6.7125 2.759132 8.087813 
1 1 1   11    5   42 o   40.247   3.9332   16.261   3.0634   13.368   3.7922   21.694   5.1969   35.495   5.3419   45.000   5.7744 -9.504921 7.866343 
1 1 1   11    5   43 o   75.160   4.1058   58.669   6.1718   58.669   6.1718  ?   ?    75.160   4.1058  ?   ?       ?      ? 
1 1 1   11    5   44 o   54.106   4.3058   30.723   4.6594   30.723   4.6594  ?   ?    54.106   4.3058  ?   ?       ?      ? 
1 1 1   11    5   45 o   16.196   4.1187   1.1223   1.8610  -1.1678   2.3037   5.4244   3.1575   10.677   4.8643   21.715   6.6478 -11.03844 8.237406 
1 1 1   11    5   46 o   29.151   5.3731   10.600   3.1692   9.3413   4.9039   11.503   4.1531   27.142   8.2799   31.159   6.8500 -4.016563 10.74616 
1 1 1   11    5   47 o   20.979   5.3516   4.6023   2.8498   7.3765   4.6431   2.9255   3.6098   24.224   8.1235   17.734   6.9689 6.490583 10.70317 
1 1 1   11    5   48 o   11.947   3.7719  -0.6583   1.8315   0.4558   2.8034  -1.4880   2.4192   13.377   5.7657   10.518   4.8648 2.859200 7.543846 
1 1 1   11    5   49 o   25.356   4.3252   8.2154   2.3581   11.029   3.0894   4.2881   3.6499   31.539   4.8977   19.172   7.1304 12.36753 8.650435 
1 1 1   11    5   50 o   15.160   4.4668   1.7569   2.2458   1.7210   3.1165   1.7957   3.2391   15.042   6.2608   15.279   6.3726 -0.2375422 8.933521 
1 1 1   11    5   51 o   12.684   4.0585  -0.3621   2.0427   0.0000   3.6935  -0.5217   2.4518   14.043   6.3069   11.326   5.1097 2.717846 8.117019 
1 1 1   11    6    0 o  126.928   2.2560  161.461   8.0880  161.461   8.0880  161.461   8.0880  126.928   3.1905  126.928   3.1905 -0.000000 0.000000 
1 1 1   11    6    1 o  384.997   4.5993  1483.90   34.720  1496.66   54.904  1475.39   44.821  386.280   7.1068  383.714   5.8404 2.566193 9.198699 
1 1 1   11    6    2 o  420.960   4.4749  1776.49   37.672  1802.48   53.263  1750.48   53.289  424.048   6.2803  417.872   6.3763 6.175690 8.949805 
1 1 1   11    6    3 o  269.919   3.1970  729.544   17.257  741.817   24.387  717.236   24.423  272.196   4.4796  267.642   4.5626 4.553925 6.394073 
1 1 1   11    6    4 o  215.029   3.1170  461.933   13.153  468.040   20.771  457.844   16.994  216.189   4.8039  213.869   3.9730 2.319702 6.233963 
1 1 1   11    6    5 o  334.854   4.1675  1124.88   27.339  1117.65   43.184  1129.72   35.319  333.882   6.4669  335.826   5.2585 -1.943970 8.335035 
1 1 1   11    6    6 o   52.664   2.4176   27.791   2.5244   27.473   3.8184   28.038   3.3645   52.393   3.6440   52.934   3.1780 -0.5410995 4.835131 
1 1 1   11    6    7 o  110.456   2.4465  121.958   5.2744  121.449   6.7517  122.754   8.4487  110.170   3.0642  110.742   3.8146 -0.5714722 4.892933 
1 1 1   11    6    8 f   76.243   2.5986   58.310   3.9512   60.162   5.4413   56.243   5.7469   77.530   3.5092   74.956   3.8335 2.574028 5.197145 
1 1 1   11    6    9 o  196.884   2.6779  388.200   10.542  395.551   14.838  380.708   14.980  198.770   3.7324  194.998   3.8411 3.771652 5.355814 
1 1 1   11    6   10 o   80.785   2.3894   65.899   3.7379   67.706   4.7631   63.000   6.0311   82.251   2.8954   79.319   3.8018 2.932632 4.778837 
1 1 1   11    6   11 o  398.230   4.8441  1596.01   37.738  1605.99   48.648  1580.92   59.802  399.997   6.0811  396.462   7.5420 3.534973 9.688213 
1 1 1   11    6   12 o   93.185   2.4068   85.656   4.3671   81.629   5.5165   92.417   7.1478   90.305   3.0544   96.064   3.7203 -5.759514 4.813519 
1 1 1   11    6   13 o  145.123   2.6395  213.597   7.4910  196.926   11.640  225.383   9.7871  140.203   4.1511  150.043   3.2614 -9.840698 5.279069 
1 1 1   11    6   14 o  208.584   3.3747  436.068   14.077  430.039   19.751  442.293   20.068  207.119   4.7679  210.048   4.7771 -2.929230 6.749371 
1 1 1   11    6   15 o   61.542   2.6372   37.667   3.2274   35.589   4.2967   40.356   4.8889   59.612   3.6039   63.472   3.8512 -3.860500 5.274478 
1 1 1   11    6   16 o  223.498   3.5453  501.272   15.842  510.722   22.250  491.559   22.560  225.646   4.9303  221.350   5.0960 4.296906 7.090640 
1 1 1   11    6   17 o   82.850   2.1951   68.791   3.6259   69.521   4.9497   67.946   5.3265   83.330   2.9699   82.371   3.2332 0.9585876 4.390259 
1 1 1   11    6   18 o  148.963   2.4017  222.332   7.1516  225.309   9.9969  219.212   10.235  149.989   3.3325  147.937   3.4593 2.052048 4.803368 
1 1 1   11    6   19 o  165.480   2.4995  274.475   8.2664  280.251   11.552  268.413   11.834  167.272   3.4530  163.689   3.6148 3.583542 4.999020 
1 1 1   11    6   20 o   79.414   2.5306   62.932   3.9958   65.354   6.0309   61.037   5.3348   80.764   3.7337   78.063   3.4170 2.701340 5.061223 
1 1 1   11    6   21 o   85.277   2.5204   73.024   4.2526   71.705   6.4760   74.024   5.6387   84.586   3.8281   85.968   3.2796 -1.381805 5.040812 
1 1 1   11    6   22 o  159.512   2.7812  255.546   8.7195  252.471   13.615  257.684   11.354  158.659   4.2905  160.364   3.5400 -1.704865 5.562348 
1 1 1   11    6   23 o  105.569   2.5552  111.251   5.3450  114.881   8.1902  108.558   7.0544  107.049   3.8254  104.089   3.3886 2.959763 5.110432 
1 1 1   11    6   24 o   30.058   3.9650   9.3768   2.2947   9.4767   3.2722   9.2801   3.2189   30.217   5.6245   29.900   5.5901 0.3165016 7.929957 
1 1 1   11    6   25 o  200.558   3.0843  405.385   12.137  395.280   18.986  412.367   15.782  198.357   4.7859  202.758   3.8919 -4.400497 6.168576 
1 1 1   11    6   26 o  152.015   3.6631  229.103   10.473  222.519   12.712  243.013   18.477  148.831   4.2706  155.200   5.9527 -6.369431 7.326136 
1 1 1   11    6   27 o   23.742   5.4524   5.2270   2.6517   4.9512   3.0421   6.0994   5.4107   21.963   6.4846   25.521   8.7672 -3.558220 10.90476 
1 1 1   11    6   28 o  114.299   3.5050  132.921   7.5198  135.409   9.2183  127.974   13.001  116.073   3.9709  112.526   5.7769 3.546448 7.010038 
1 1 1   11    6   29 o   28.082   5.6781   8.3153   3.3789   6.8661   4.9172   9.6117   4.6510   26.078   8.3492   30.086   7.6977 -4.007486 11.35623 
1 1 1   11    6   30 o   48.742   4.4440   23.973   4.3322   23.973   4.3322  ?   ?    48.742   4.4440  ?   ?       ?      ? 
1 1 1   11    6   31 o   62.180   3.9373   38.995   4.8964   38.995   4.8964  ?   ?    62.180   3.9373  ?   ?       ?      ? 
1 1 1   11    6   32 o   58.662   3.4166   33.749   3.7766   31.625   4.5625   38.371   6.7309   55.949   4.0774   61.375   5.4834 -5.426338 6.833208 
1 1 1   11    6   33 o   72.066   4.0366   53.320   5.7534   63.450   8.2537   43.744   8.0243   78.879   5.2319   65.254   6.1485 13.62537 8.073216 
1 1 1   11    6   34 o   74.676   5.6686   57.159   8.4662   57.159   8.4662  ?   ?    74.676   5.6686  ?   ?       ?      ? 
1 1 1   11    6   35 o   47.765   3.7932   23.720   3.3657   24.349   4.1010   22.424   5.8906   48.975   4.1869   46.556   6.3264 2.419170 7.586357 
1 1 1   11    6   36 o   48.817   3.5898   23.446   3.3039   21.686   3.9863   27.307   5.9048   46.166   4.3174   51.467   5.7365 -5.300861 7.179662 
1 1 1   11    6   37 o   61.578   3.5262   39.267   4.0707   39.836   4.9849   38.128   7.0526   62.557   3.9843   60.599   5.8191 1.958271 7.052427 
1 1 1   11    6   38 o   23.193   5.4793   4.9532   3.1426   2.0740   4.1837   8.6810   4.7605   18.452   7.4151   27.933   8.0690 -9.480385 10.95865 
1 1 1   11    6   39 o   36.177   4.5097   14.688   2.9314   15.915   3.5979   12.264   5.0557   39.315   4.5757   33.038   7.7725 6.276886 9.019333 
1 1 1   11    6   40 o   12.881   4.0193  -0.7680   1.9388  -1.4038   2.3961   0.4373   3.2993   10.852   4.9485   14.910   6.3350 -4.057809 8.038622 
1 1 1   11    6   41 o   28.025   4.4641   9.8607   2.7715   14.648   3.5156   2.0006   4.5047   37.521   4.6849   18.529   7.6003 18.99181 8.928193 
1 1 1   11    6   42 o   45.072   3.9353   21.683   3.4502   21.671   4.4077   21.701   5.5442   45.398   4.8545   44.747   6.1951 0.6510086 7.870573 
1 1 1   11    6   43 o   43.994   5.1122   20.523   4.4981   20.523   4.4981  ?   ?    43.994   5.1122  ?   ?       ?      ? 
1 1 1   11    6   44 o   65.893   4.2944   47.689   5.6582   47.899   8.0905   47.489   7.9163   65.978   6.1312   65.808   6.0147 0.1700287 8.588893 
1 1 1   11    6   45 o   16.582   4.8020   1.7700   2.5773   0.0003   4.1778   2.8572   3.2746   15.624   6.8846   17.541   6.6962 -1.917591 9.603987 
1 1 1   11    6   46 o   42.539   6.1261   0.0000   0.0000  ?   ?    20.349   5.2120  ?   ?    42.539   6.1261      ?      ? 
1 1 1   11    6   47 o   20.130   6.8144   0.0000   0.0000  ?   ?    4.6821   3.2672  ?   ?    20.130   6.8144      ?      ? 
1 1 1   11    6   48 o   18.073   4.5733   3.0794   2.3796   6.1392   3.2962  -0.2506   3.4387   22.372   6.7811   13.774   6.1380 8.598556 9.146507 
1 1 1   11    6   49 o   29.120   4.4555   10.279   2.4796   10.513   3.1980   9.9264   3.9263   30.141   5.5100   28.100   7.0033 2.040905 8.910984 
1 1 1   11    6   50 o   13.623   4.0588   1.0910   1.8903   1.4155   2.6941   0.7764   2.6528   14.066   5.8357   13.181   5.6428 0.8852854 8.117679 
1 1 1   11    6   51 o   24.344   5.1564   7.9374   2.6995   8.6162   3.9957   7.3675   3.6614   25.192   7.4299   23.495   7.1519 1.696768 10.31279 
1 1 1   11    7    0 o   51.182   2.7234   26.650   3.8982   26.650   3.8982   26.650   3.8982   51.182   3.8515   51.182   3.8515 -0.000000 0.000000 
1 1 1   11    7    1 o   70.255   2.3493   49.673   3.2308   47.975   5.0777   50.827   4.1878   69.236   3.6670   71.274   2.9378 -2.038666 4.698652 
1 1 1   11    7    2 o  167.229   2.4727  279.891   8.2682  272.303   11.673  287.532   11.713  164.952   3.5383  169.505   3.4551 -4.553009 4.945444 
1 1 1   11    7    3 o  170.546   2.4931  291.091   8.5015  282.383   11.982  299.918   12.064  167.977   3.5667  173.117   3.4844 -5.139877 4.986188 
1 1 1   11    7    4 o  115.820   2.5087  137.239   5.6356  120.255   8.8091  149.007   7.3325  109.606   4.0185  122.034   3.0043 -12.42831 5.017393 
1 1 1   11    7    5 o  104.417   2.4217  109.579   4.9645  106.590   7.7479  111.660   6.4663  103.196   3.7540  105.638   3.0606 -2.441650 4.843499 
1 1 1   11    7    6 o  196.380   3.0172  390.881   11.547  363.490   18.172  409.430   14.954  190.509   4.7693  202.251   3.6970 -11.74225 6.034411 
1 1 1   11    7    7 o  193.249   2.6525  373.820   10.252  371.763   14.436  375.914   14.561  192.713   3.7455  193.785   3.7569 -1.072159 5.305017 
1 1 1   11    7    8 o  246.366   3.4071  610.913   16.394  621.518   21.130  594.870   25.988  249.118   4.2409  243.614   5.3338 5.503784 6.814266 
1 1 1   11    7    9 o  159.288   3.0226  254.227   9.6265  258.283   13.523  250.061   13.707  160.580   4.2107  157.995   4.3377 2.584488 6.045297 
1 1 1   11    7   10 o  159.157   2.7941  255.426   8.6639  261.664   11.139  245.872   13.785  161.664   3.4450  156.651   4.4000 5.013168 5.588228 
1 1 1   11    7   11 o   44.829   2.5864   19.402   2.2259   17.735   2.7358   22.666   3.8286   42.090   3.2499   47.569   4.0243 -5.478786 5.172730 
1 1 1   11    7   12 o  130.919   2.3131  171.610   6.0542  172.327   8.4561  170.855   8.6718  131.202   3.2226  130.636   3.3191 0.5660858 4.626158 
1 1 1   11    7   13 o  240.368   3.5982  579.341   17.297  577.302   24.315  581.429   24.610  239.942   5.0669  240.793   5.1103 -0.8503876 7.196388 
1 1 1   11    7   14 o  135.607   2.8047  184.027   7.6016  174.898   10.579  193.773   10.930  132.131   4.0032  139.083   3.9294 -6.951660 5.609432 
1 1 1   11    7   15 o  161.827   3.9552  270.727   11.772  284.312   14.305  242.231   20.719  168.432   4.2466  155.221   6.6739 13.21150 7.910413 
1 1 1   11    7   16 o  153.242   2.3927  235.070   7.3315  228.791   10.243  241.664   10.498  151.145   3.3886  155.339   3.3790 -4.194534 4.785446 
1 1 1   11    7   17 o  213.265   3.1282  454.305   13.115  465.341   20.646  446.840   16.981  215.378   4.7931  211.152   4.0210 4.226608 6.256332 
1 1 1   11    7   18 o  145.443   2.3683  211.978   6.8829  215.051   9.5740  208.691   9.9020  146.540   3.2667  144.346   3.4300 2.193954 4.736667 
1 1 1   11    7   19 o  238.191   3.3431  570.587   15.615  561.217   24.528  576.972   20.248  236.469   5.1863  239.913   4.2199 -3.443680 6.686185 
1 1 1   11    7   20 f  214.093   3.1535  459.165   13.265  462.277   20.837  457.044   17.200  214.647   4.8537  213.539   4.0274 1.107208 6.307032 
1 1 1   11    7   21 f   68.025   2.6034   46.140   3.5230   48.521   5.3137   44.272   4.7061   69.579   3.8185   66.472   3.5399 3.106194 5.206883 
1 1 1   11    7   22 o  184.252   2.9595  341.983   10.694  332.476   16.741  348.536   13.899  182.025   4.5986  186.480   3.7267 -4.454758 5.919061 
1 1 1   11    7   23 o   44.591   3.0170   19.987   2.6808   19.436   3.9327   20.465   3.6639   44.009   4.4680   45.174   4.0554 -1.164528 6.034010 
1 1 1   11    7   24 o  213.268   3.4610  456.801   14.760  446.677   20.785  467.101   20.965  210.878   4.9282  215.658   4.8607 -4.780228 6.921965 
1 1 1   11    7   25 o   66.125   2.6741   43.788   3.5084   44.432   5.3245   43.294   4.6640   66.541   4.0009   65.708   3.5490 0.8330002 5.348155 
1 1 1   11    7   26 o  135.261   2.9056  183.736   7.8590  182.743   10.999  184.771   11.233  134.893   4.0770  135.630   4.1411 -0.7371826 5.811256 
1 1 1   11    7   27 o  111.718   3.5393  126.339   7.3248  127.447   8.8514  123.933   13.047  112.648   3.9288  110.787   5.8883 1.861435 7.078658 
1 1 1   11    7   28 o   73.233   4.0012   54.223   5.8572   51.887   8.2446   56.604   8.3225   71.627   5.7553   74.840   5.5602 -3.212967 8.002451 
1 1 1   11    7   29 o   35.021   5.0242   12.389   3.5190   12.389   3.5190  ?   ?    35.021   5.0242  ?   ?       ?      ? 
1 1 1   11    7   30 o   92.621   3.8731   86.414   7.1746   86.414   7.1746  ?   ?    92.621   3.8731  ?   ?       ?      ? 
1 1 1   11    7   31 o   53.336   3.6141   28.704   3.6233   28.385   4.4153   29.364   6.3403   53.016   4.1642   53.657   5.9082 -0.6407471 7.228254 
1 1 1   11    7   32 o   35.940   5.2651   13.903   3.6485   13.009   5.3852   14.661   4.9605   34.718   7.9268   37.162   6.9320 -2.444340 10.53028 
1 1 1   11    7   33 o   63.526   4.1278   41.225   5.2241   46.577   7.6000   36.431   7.1928   67.476   5.6316   59.576   6.0366 7.900063 8.255651 
1 1 1   11    7   34 o   39.201   5.3247   16.458   4.0731   18.849   5.7133   13.986   5.8085   42.645   6.6986   35.757   8.2788 6.888317 10.64940 
1 1 1   11    7   35 o   78.293   3.8860   62.108   6.0850   62.108   6.0850  ?   ?    78.293   3.8860  ?   ?       ?      ? 
1 1 1   11    7   36 o   25.748   4.9128   7.2172   2.5142   7.4785   3.0965   6.7114   4.3073   26.395   5.9999   25.101   7.7809 1.294746 9.825555 
1 1 1   11    7   37 o   19.514   5.0528   3.2519   2.5681   2.3787   3.3613   4.4764   3.9805   17.641   6.7696   21.388   7.5030 -3.747276 10.10561 
1 1 1   11    7   38 o   25.830   5.6551   7.4475   3.3678   4.3278   5.3249   9.5273   4.3478   22.387   8.5410   29.274   7.4144 -6.886883 11.31027 
1 1 1   11    7   39 o   26.735   5.0766   7.5623   2.7629   5.7576   3.5508   10.331   4.3985   23.033   7.0495   30.438   7.3070 -7.404808 10.15322 
1 1 1   11    7   40 o   67.752   4.3540   48.414   5.8540   52.329   8.9681   45.507   7.7274   69.946   6.4107   65.558   5.8935 4.387733 8.708084 
1 1 1   11    7   41 o   56.957   4.5427   35.675   5.0544   29.471   7.4657   40.924   6.8676   51.748   7.2136   62.165   5.5237 -10.41757 9.085501 
1 1 1   11    7   42 o   51.383   6.8211   29.147   7.0098   29.147   7.0098  ?   ?    51.383   6.8211  ?   ?       ?      ? 
1 1 1   11    7   43 o   28.587   8.7023   9.9408   5.4208   9.9408   5.4208  ?   ?    28.587   8.7023  ?   ?       ?      ? 
1 1 1   11    7   44 o   60.543   4.2152   40.001   5.0960   42.446   7.4642   37.866   6.9743   62.240   5.9963   58.846   5.9259 3.393734 8.430444 
1 1 1   11    7   45 o   17.617   4.6797   2.9493   2.2353   2.4079   3.0171   3.6079   3.3280   16.556   6.3999   18.679   6.8292 -2.122791 9.359343 
1 1 1   11    7   46 o   30.531   5.1027   10.197   3.1027   17.604   5.2049   6.1136   3.8643   38.517   7.0163   22.545   7.4110 15.97182 10.20549 
1 1 1   11    7   47 o   18.180   5.0302   3.1868   2.5665   2.5369   4.5932   3.4818   3.0946   18.275   7.6033   18.085   6.5880 0.1905079 10.06040 
1 1 1   11    7   48 o   14.472   4.2586   1.1141   1.9960   0.3942   2.5400   2.2763   3.2274   12.738   5.4892   16.205   6.5124 -3.467131 8.517215 
1 1 1   11    7   49 o   19.955   4.7126   4.7509   2.2159   3.9743   3.0186   5.6584   3.2631   18.516   6.5300   21.393   6.7966 -2.877825 9.425221 
1 1 1   11    7   50 o   16.443   4.4260   2.9545   2.0165   3.0241   2.7737   2.8765   2.9367   16.508   6.2007   16.377   6.3175 0.1305332 8.852093 
1 1 1   11    7   51 o   11.385   3.5975  -0.2742   1.6808  -0.2827   2.3791  -0.2658   2.3750   11.381   5.0876   11.390   5.0878 -0.9668350E-02 7.195098 
1 1 1   11    8    0 o   90.076   2.6378   81.590   6.6954   81.590   6.6954   81.590   6.6954   90.076   3.7304   90.076   3.7304 -0.000000 0.000000 
1 1 1   11    8    1 o  176.181   2.5255  310.642   8.8987  308.353   12.564  312.944   12.605  175.529   3.5790  176.832   3.5641 -1.302460 5.050951 
1 1 1   11    8    2 o   64.545   2.1278   41.705   2.7455   42.747   3.8586   40.636   3.9072   65.363   2.9516   63.727   3.0656 1.636154 4.255590 
1 1 1   11    8    3 o  136.321   2.2816  185.957   6.2179  178.540   8.7489  193.526   8.8386  133.573   3.2749  139.068   3.1778 -5.495773 4.563278 
1 1 1   11    8    4 o  414.688   4.4312  1724.21   36.750  1737.90   51.939  1710.48   52.007  416.342   6.2375  413.034   6.2958 3.307526 8.862443 
1 1 1   11    8    5 o  251.262   3.4197  633.551   16.830  626.445   26.567  638.314   21.751  250.040   5.3125  252.484   4.3073 -2.443420 6.839318 
1 1 1   11    8    6 o   63.599   2.3690   40.461   2.9733   40.618   4.5989   40.348   3.8974   63.701   3.6098   63.497   3.0690 0.2030449 4.738038 
1 1 1   11    8    7 o  419.301   4.4292  1764.25   37.132  1711.06   52.447  1817.70   52.578  412.944   6.3504  425.657   6.1761 -12.71289 8.858413 
1 1 1   11    8    8 o  208.909   3.8424  435.215   13.901  432.816   16.031  442.486   27.909  207.898   3.8555  209.920   6.6476 -2.022186 7.684707 
1 1 1   11    8    9 o  222.903   4.3785  502.366   18.301  509.331   22.378  488.301   31.800  225.405   4.9640  220.401   7.2140 5.004532 8.756949 
1 1 1   11    8   10 o  103.557   2.4347  106.427   4.9178  103.262   6.2512  111.567   7.9659  101.568   3.0774  105.547   3.7736 -3.979080 4.869343 
1 1 1   11    8   11 o   71.469   2.1135   50.966   3.0143   48.844   4.1006   53.461   4.4462   69.857   2.9350   73.081   3.0419 -3.224434 4.227004 
1 1 1   11    8   12 o  101.030   2.4192  102.551   4.8240   99.933   7.3990  104.487   6.3620   99.894   3.7035  102.166   3.1135 -2.272675 4.838362 
1 1 1   11    8   13 o  227.070   3.5980  517.049   16.338  515.596   22.936  518.545   23.279  226.750   5.0576  227.389   5.1188 -0.6398621 7.195909 
1 1 1   11    8   14 o  171.249   3.1723  294.013   10.861  296.381   15.195  291.539   15.531  171.960   4.4181  170.538   4.5536 1.422485 6.344653 
1 1 1   11    8   15 o   52.205   2.6952   28.537   2.6185   31.197   3.2562   23.669   4.4051   55.824   2.9165   48.587   4.5332 7.236492 5.390332 
1 1 1   11    8   16 o  208.888   2.7062  437.197   11.305  436.102   15.885  438.321   16.092  208.626   3.8070  209.151   3.8471 -0.5258484 5.412334 
1 1 1   11    8   17 o  152.449   2.4080  232.815   7.3395  234.416   10.269  231.143   10.494  152.988   3.3561  151.910   3.4540 1.078568 4.815984 
1 1 1   11    8   18 o  207.053   2.6976  429.385   11.164  408.604   15.630  451.029   15.951  201.935   3.8701  212.172   3.7590 -10.23651 5.395155 
1 1 1   11    8   19 o   86.449   2.5698   73.871   4.3994   81.840   6.8267   68.211   5.7534   90.377   3.7768   82.521   3.4860 7.855698 5.139693 
1 1 1   11    8   20 o   19.861   4.4798   3.6003   2.0683   5.5532   3.1086   2.0492   2.7704   23.162   6.4664   16.560   6.2016 6.601965 8.959582 
1 1 1   11    8   21 o  189.392   2.9843  358.661   11.109  365.314   17.477  354.151   14.391  190.814   4.5795  187.970   3.8279 2.843842 5.968669 
1 1 1   11    8   22 o  192.626   3.0250  372.977   11.431  368.082   17.948  376.317   14.828  191.502   4.6862  193.751   3.8265 -2.249054 6.049987 
1 1 1   11    8   23 o   51.456   2.8909   26.750   2.9477   24.829   4.3801   28.340   3.9853   49.743   4.4027   53.169   3.7477 -3.426582 5.781832 
1 1 1   11    8   24 o  224.095   3.5531  504.617   15.924  505.989   22.487  503.237   22.554  224.403   5.0104  223.786   5.0392 0.6173248 7.106172 
1 1 1   11    8   25 o   30.243   4.0943   9.5376   2.3956   6.1080   3.3271   13.230   3.4522   24.210   6.6643   36.275   4.7583 -12.06535 8.188651 
1 1 1   11    8   26 o  123.170   2.6569  152.937   6.4438  148.343   9.9503  156.256   8.4566  121.527   4.0939  124.813   3.3877 -3.285889 5.313811 
1 1 1   11    8   27 o   62.413   3.5708   39.620   4.1329   40.269   5.0088   38.236   7.3153   63.311   3.9557   61.515   5.9460 1.796883 7.141601 
1 1 1   11    8   28 o   42.085   4.7054   20.270   3.4438   13.179   5.7774   24.179   4.2891   35.170   8.3311   48.999   4.3767 -13.82931 9.410748 
1 1 1   11    8   29 o   79.994   3.8587   64.393   6.1734   64.393   6.1734  ?   ?    79.994   3.8587  ?   ?       ?      ? 
1 1 1   11    8   30 o   14.897   5.8948   1.2675   2.5995   1.2675   2.5995  ?   ?    14.897   5.8948  ?   ?       ?      ? 
1 1 1   11    8   31 o   43.328   4.0133   17.870   3.2146   16.055   3.7941   22.489   6.0518   39.804   4.7660   46.853   6.4583 -7.049129 8.026504 
1 1 1   11    8   32 o   75.639   4.0178   58.344   6.0634   64.297   8.7881   52.935   8.3765   79.354   5.5373   71.923   5.8232 7.430466 8.035625 
1 1 1   11    8   33 o   58.899   4.1565   35.566   4.8958   35.480   6.9697   35.651   6.8787   58.817   5.9249   58.981   5.8312 -0.1646156 8.313090 
1 1 1   11    8   34 o   86.163   4.0591   76.302   6.9700   68.179   9.7320   84.856   9.9870   81.355   5.9812   90.971   5.4891 -9.616051 8.118164 
1 1 1   11    8   35 o   49.315   4.2934   24.721   4.2346   24.721   4.2346  ?   ?    49.315   4.2934  ?   ?       ?      ? 
1 1 1   11    8   36 o   35.384   5.9271   13.994   4.0484   13.146   6.5841   14.509   5.1334   34.192   9.3587   36.576   7.2757 -2.384430 11.85416 
1 1 1   11    8   37 o  124.118   4.1926  160.625   10.406  163.994   14.821  157.348   14.615  125.420   5.9084  122.817   5.9500 2.603157 8.385231 
1 1 1   11    8   38 o   47.652   4.6362   23.760   4.3905   27.610   6.6174   20.733   5.8681   51.091   6.4760   44.214   6.6361 6.877705 9.272395 
1 1 1   11    8   39 o   18.940   5.5127   1.8961   3.1571   2.1296   5.7041   1.7929   3.7906   20.459   8.4900   17.421   7.0343 3.037832 11.02547 
1 1 1   11    8   40 o   73.259   4.1505   56.578   6.0573   63.928   8.8395   50.071   8.3170   77.858   5.6767   68.660   6.0567 9.198143 8.301075 
1 1 1   11    8   41 o   26.121   5.1184   7.4449   2.8419   4.8889   3.7591   10.854   4.3416   21.390   7.3094   30.853   7.1669 -9.462757 10.23679 
1 1 1   11    8   42 o   53.628   4.8913   30.324   5.2462   30.324   5.2462  ?   ?    53.628   4.8913  ?   ?       ?      ? 
1 1 1   11    8   43 o   24.824   4.9811   6.5974   2.6517   4.1047   3.4033   10.449   4.2303   19.705   6.9352   29.943   7.1519 -10.23796 9.962244 
1 1 1   11    8   44 o   42.010   3.9693   18.766   3.2759   17.236   4.1932   21.163   5.2480   40.071   5.2321   43.950   5.9705 -3.878727 7.938612 
1 1 1   11    8   45 o   62.945   3.5852   42.531   4.3602   41.868   5.4949   43.658   7.1648   62.881   4.3692   63.009   5.6855 -0.1274033 7.170452 
1 1 1   11    8   46 o   36.657   5.5402   16.309   3.9153   19.691   6.0403   13.859   5.1418   39.970   7.8353   33.343   7.8346 6.626781 11.08035 
1 1 1   11    8   47 o   27.307   5.1552   7.5410   2.9332   15.838   5.2469   3.7692   3.5376   35.829   7.5578   18.785   7.0132 17.04357 10.31042 
1 1 1   11    8   48 o   19.535   4.7825   4.4273   2.2283   3.8583   2.8268   5.3613   3.6214   18.252   6.3305   20.817   7.1704 -2.564302 9.565067 
1 1 1   11    8   49 o   26.866   4.6063   8.9274   2.4445   9.4122   3.2592   8.3039   3.6958   28.122   5.9747   25.611   7.0124 2.511559 9.212555 
1 1 1   11    8   50 o   24.464   4.9065   7.4293   2.5197   5.4111   3.2329   10.553   4.0218   20.538   6.7786   28.390   7.0956 -7.851479 9.813056 
1 1 1   11    8   51 o   14.819   4.4955   1.4316   2.3757  -1.1191   4.5055   2.4138   2.7959   14.193   6.5931   15.445   6.1130 -1.252540 8.990985 
1 1 1   11    9    0 o  138.923   2.8298  193.583   11.099  193.583   11.099  193.583   11.099  138.923   4.0019  138.923   4.0019 -0.000000 0.000000 
1 1 1   11    9    1 o  300.978   3.8723  907.000   22.841  903.983   29.472  911.539   36.145  300.413   4.9052  301.543   5.9933 -1.129486 7.744685 
1 1 1   11    9    2 o  149.264   2.3380  223.150   6.9617  203.277   9.7791  243.571   9.9130  142.516   3.4309  156.012   3.1770 -13.49577 4.675907 
1 1 1   11    9    3 o  140.013   2.3198  196.159   6.4933  188.467   9.1199  204.068   9.2474  137.228   3.3229  142.798   3.2379 -5.569611 4.639580 
1 1 1   11    9    4 o  200.902   2.7060  404.054   10.873  398.862   15.323  409.319   15.429  199.602   3.8384  202.203   3.8153 -2.601059 5.412077 
1 1 1   11    9    5 o  187.461   2.9347  359.774   10.656  316.336   16.737  389.383   13.818  177.695   4.7094  197.228   3.5031 -19.53253 5.869434 
1 1 1   11    9    6 o  305.825   4.2777  938.373   26.165  939.859   36.950  936.880   37.055  306.070   6.0363  305.581   6.0630 0.4898376 8.555475 
1 1 1   11    9    7 o  245.620   3.4091  605.063   16.377  606.659   21.081  602.633   26.011  246.087   4.2832  245.153   5.3050 0.9334259 6.818269 
1 1 1   11    9    8 o  105.794   2.5193  113.900   5.1536  119.989   6.6036  104.413   8.2426  109.489   3.0156  102.098   4.0366 7.390709 5.038654 
1 1 1   11    9    9 o  177.522   3.7047  320.039   11.273  323.910   12.994  308.257   22.667  179.853   3.6124  175.191   6.4692 4.661911 7.409448 
1 1 1   11    9   10 o  173.415   2.8328  300.586   9.6616  304.781   15.153  297.712   12.542  174.406   4.3441  172.423   3.6369 1.983185 5.665525 
1 1 1   11    9   11 o  238.292   3.3293  572.930   15.525  550.196   24.375  588.449   20.139  234.226   5.2033  242.357   4.1548 -8.131348 6.658548 
1 1 1   11    9   12 o  126.401   2.7913  159.929   7.0538  155.172   9.8239  164.992   10.135  124.462   3.9465  128.340   3.9483 -3.877922 5.582506 
1 1 1   11    9   13 o   47.117   2.9137   22.509   2.7003   24.006   3.5852   20.548   4.1052   48.958   3.6615   45.276   4.5335 3.682022 5.827460 
1 1 1   11    9   14 o   36.817   4.0370   13.094   2.3994   12.536   2.6988   15.202   5.2417   35.374   3.8147   38.260   7.1159 -2.886765 8.073906 
1 1 1   11    9   15 o  320.956   3.6182  1033.69   23.225  1026.01   32.736  1041.48   32.955  319.754   5.1190  322.158   5.1148 -2.403046 7.236373 
1 1 1   11    9   16 o   94.595   2.1991   89.485   4.1559   87.286   5.7184   91.946   6.0501   93.367   3.0623   95.823   3.1569 -2.455925 4.398203 
1 1 1   11    9   17 o   51.661   2.3369   26.858   2.3916   27.774   3.2022   25.702   3.5964   52.668   3.0400   50.653   3.5500 2.014828 4.673766 
1 1 1   11    9   18 o   78.704   2.4859   61.664   3.8734   64.645   5.9734   59.502   5.0882   80.327   3.7182   77.080   3.3006 3.246696 4.971797 
1 1 1   11    9   19 o  116.340   2.5676  135.015   5.9005  139.276   9.1506  131.982   7.7199  117.889   3.8810  114.791   3.3626 3.097710 5.135109 
1 1 1   11    9   20 o  226.037   3.2318  510.933   14.358  521.368   22.599  503.870   18.592  227.902   4.9581  224.173   4.1469 3.729492 6.463684 
1 1 1   11    9   21 o  115.188   2.6027  132.405   5.9134  136.353   9.2161  129.643   7.7098  116.622   3.9513  113.754   3.3888 2.867775 5.205409 
1 1 1   11    9   22 o  120.982   2.6345  146.451   6.2815  148.280   9.7802  145.166   8.1953  121.600   4.0215  120.364   3.4044 1.235878 5.268975 
1 1 1   11    9   23 o  129.657   2.6945  169.825   6.8513  161.719   10.662  175.526   8.9419  126.966   4.1988  132.349   3.3781 -5.383263 5.389017 
1 1 1   11    9   24 o  117.210   2.6429  137.147   6.0985  141.330   9.5687  134.285   7.9140  118.681   4.0313  115.740   3.4189 2.940659 5.285826 
1 1 1   11    9   25 o  147.665   2.7568  217.381   8.0320  227.848   12.548  210.116   10.454  150.615   4.1656  144.714   3.6121 5.900742 5.513575 
1 1 1   11    9   26 o  195.109   3.3606  383.055   13.112  385.208   18.436  380.851   18.653  195.674   4.7110  194.544   4.7940 1.130402 6.721285 
1 1 1   11    9   27 o  207.223   4.8994  436.055   20.303  445.004   28.765  427.171   28.661  209.369   6.8694  205.078   6.9878 4.291275 9.798865 
1 1 1   11    9   28 f   47.056   3.7793   21.912   3.4040   20.821   4.1941   24.016   5.8269   45.443   4.6147   48.669   5.9863 -3.225861 7.558523 
1 1 1   11    9   29 o   61.157   4.1114   37.689   5.0288   37.689   5.0288  ?   ?    61.157   4.1114  ?   ?       ?      ? 
1 1 1   11    9   30 o   41.354   4.0236   17.432   3.1303   17.487   3.8319   17.322   5.4270   41.576   4.6084   41.133   6.5970 0.4432640 8.047226 
1 1 1   11    9   31 o   52.233   3.7524   28.648   3.6299   30.379   4.4540   25.224   6.2640   54.842   4.0607   49.624   6.3114 5.217350 7.504892 
1 1 1   11    9   32 o  125.488   5.8230   0.0000   0.0000  ?   ?   161.308   14.614  ?   ?   125.488   5.8230      ?      ? 
1 1 1   11    9   33 o   37.873   7.0667   0.0000   0.0000  ?   ?    15.315   5.1536  ?   ?    37.873   7.0667      ?      ? 
1 1 1   11    9   34 o   51.137   4.1464   26.947   4.2300   27.336   5.8078   26.507   6.1731   51.588   5.6290   50.685   6.0896 0.9025955 8.292747 
1 1 1   11    9   35 o   74.722   4.0508   57.298   6.0278   50.356   8.2760   65.143   8.7970   69.844   5.9247   79.601   5.5257 -9.757530 8.101520 
1 1 1   11    9   36 o   79.672   6.1980   66.078   9.8762   66.078   9.8762  ?   ?    79.672   6.1980  ?   ?       ?      ? 
1 1 1   11    9   37 o   68.618   3.7215   49.425   4.7613   50.857   5.8278   46.551   8.2567   70.573   4.1289   66.664   6.1928 3.908997 7.443027 
1 1 1   11    9   38 o   71.657   3.7393   53.889   5.0379   54.986   6.2007   51.759   8.6413   73.230   4.2337   70.084   6.1649 3.145813 7.478656 
1 1 1   11    9   39 o   65.375   4.2245   45.076   5.5180   47.108   8.0264   43.255   7.5984   66.747   6.0125   64.003   5.9360 2.744156 8.449043 
1 1 1   11    9   40 o   54.204   3.8060   31.035   3.9866   31.625   5.0658   30.075   6.4612   55.240   4.5853   53.169   6.0761 2.071716 7.612097 
1 1 1   11    9   41 o   32.180   6.3825   11.542   3.9618   11.542   3.9618  ?   ?    32.180   6.3825  ?   ?       ?      ? 
1 1 1   11    9   42 o   54.419   4.5798   31.033   4.9845   31.033   4.9845  ?   ?    54.419   4.5798  ?   ?       ?      ? 
1 1 1   11    9   43 o   71.544   3.8272   54.308   5.0646   52.971   6.0845   57.326   9.1384   71.090   4.2794   71.998   6.3463 -0.9083023 7.654302 
1 1 1   11    9   44 o   17.050   4.9901   1.5684   2.7354   0.6591   3.5254   2.9439   4.3362   15.226   6.5112   18.874   7.5637 -3.648405 9.980263 
1 1 1   11    9   45 f   47.412   4.0487   23.565   3.7285   19.696   4.6445   30.579   6.2530   42.407   5.4761   52.416   5.9648 -10.00928 8.097335 
1 1 1   11    9   46 o   26.878   5.4307   8.3443   3.0246   12.479   5.0536   6.0366   3.7755   31.393   8.0192   22.363   7.3254 9.029951 10.86131 
1 1 1   11    9   47 o   21.880   5.5133   4.8752   2.8181   8.8995   5.3300   3.3136   3.3202   25.853   8.7037   17.907   6.7698 7.945826 11.02652 
1 1 1   11    9   48 o   11.640   3.7742  -1.1614   1.9668  -1.4507   2.6012  -0.7753   3.0052   10.907   5.0447   12.373   5.6152 -1.466251 7.548482 
1 1 1   11    9   49 o   16.104   4.5149   2.4539   2.1914   1.5014   3.3773   3.1465   2.8799   15.251   6.4413   16.958   6.3284 -1.707140 9.029878 
1 1 1   11    9   50 o   24.026   4.7126   7.2511   2.4814   4.3651   3.3742   10.650   3.6620   18.856   6.8782   29.197   6.4440 -10.34082 9.425244 
1 1 1   11    9   51 o   17.786   7.6917   3.1570   5.0210   3.1570   5.0210  ?   ?    17.786   7.6917  ?   ?       ?      ? 
1 1 1   11   10    0 f   98.448   2.1818   97.243   6.0622   97.243   6.0622   97.243   6.0622   98.448   3.0856   98.448   3.0856 -0.000000 0.000000 
1 1 1   11   10    1 o  209.197   3.0976  438.647   12.686  439.905   16.358  436.750   20.093  209.607   3.9022  208.786   4.8118 0.8212433 6.195151 
1 1 1   11   10    2 f   66.427   2.1515   44.161   2.8568   44.201   3.9767   44.118   4.1067   66.458   2.9919   66.395   3.0926 0.6365204E-01 4.302989 
1 1 1   11   10    3 o  125.272   2.2697  157.174   5.6831  161.581   7.9770  152.631   8.0986  127.059   3.1391  123.486   3.2792 3.573608 4.539485 
1 1 1   11   10    4 o  181.183   2.8956  329.792   10.246  333.577   13.182  324.016   16.285  182.531   3.6109  179.835   4.5277 2.696365 5.791251 
1 1 1   11   10    5 o  307.870   5.0840  929.423   29.764  881.618   36.370  1026.35   51.788  296.384   6.1357  319.357   8.1082 -22.97342 10.16805 
1 1 1   11   10    6 o  161.756   3.6640  260.038   11.175  255.529   13.632  269.279   19.516  159.707   4.2677  163.806   5.9571 -4.099152 7.328089 
1 1 1   11   10    7 o  174.405   3.7708  301.234   12.392  293.930   15.082  316.414   21.741  171.273   4.4029  177.537   6.1229 -6.264740 7.541566 
1 1 1   11   10    8 f   99.763   3.2002  101.927   5.3754  103.878   6.1578   95.683   11.019  101.872   3.0223   97.655   5.6418 4.216965 6.400354 
1 1 1   11   10    9 o  308.995   4.9615  958.612   26.533  957.491   30.626  961.984   53.122  309.033   4.9552  308.956   8.5971 0.7727051E-01 9.922901 
1 1 1   11   10   10 o  326.815   6.4786  1078.72   42.290  1137.93   59.662  1018.92   59.955  335.927   8.8801  317.704   9.4357 18.22208 12.95720 
1 1 1   11   10   11 o  296.379   4.1783  881.690   24.766  869.880   34.880  893.698   35.172  294.375   5.9244  298.383   5.8938 -4.008728 8.356699 
1 1 1   11   10   12 o   27.774   3.8518   8.7426   2.0075   11.257   2.5826   4.9025   3.1913   33.524   3.8519   22.025   6.6715 11.49840 7.703633 
1 1 1   11   10   13 o  136.512   3.7262  191.964   9.3468  200.351   11.328  174.079   16.543  141.406   4.0056  131.618   6.2844 9.787018 7.452398 
1 1 1   11   10   14 o  148.796   2.7770  222.432   8.0443  224.420   10.286  219.302   12.909  149.690   3.4356  147.902   4.3640 1.787231 5.554074 
1 1 1   11   10   15 o   78.892   2.4447   62.154   3.7317   61.610   4.7044   63.079   6.1284   78.443   2.9986   79.341   3.8621 -0.8976059 4.889483 
1 1 1   11   10   16 o   92.274   2.4926   86.033   4.4350   88.211   5.6134   82.416   7.2346   93.863   2.9902   90.685   3.9889 3.178421 4.985225 
1 1 1   11   10   17 f   99.910   2.7641   99.930   5.5189   97.754   7.6249  102.324   7.9982   98.771   3.8599  101.048   3.9576 -2.277382 5.528237 
1 1 1   11   10   18 o  184.993   3.2620  343.563   12.056  359.001   16.968  327.824   17.133  189.209   4.4841  180.777   4.7388 8.431854 6.524017 
1 1 1   11   10   19 o   57.823   3.1193   33.607   3.5802   34.164   4.8008   32.908   5.3741   58.376   4.1119   57.271   4.6918 1.105568 6.238670 
1 1 1   11   10   20 o  272.756   4.0398  747.943   22.034  759.703   31.080  736.061   31.243  274.927   5.6524  270.586   5.7732 4.341309 8.079553 
1 1 1   11   10   21 o   50.614   3.5126   26.305   3.4757   30.220   4.7017   21.587   5.1611   54.888   4.2830   46.341   5.5687 8.546837 7.025242 
1 1 1   11   10   22 o   49.825   3.4194   24.829   3.3962   23.776   4.5850   26.110   5.0552   48.664   4.7108   50.986   4.9574 -2.321831 6.838721 
1 1 1   11   10   23 o   59.186   3.1523   34.892   3.7055   29.554   5.0250   41.255   5.4859   54.253   4.6311   64.118   4.2780 -9.865021 6.304575 
1 1 1   11   10   24 f  107.167   2.6108  115.306   5.5103  114.685   8.5625  115.745   7.1991  106.890   4.0053  107.443   3.3502 -0.5533142 5.221691 
1 1 1   11   10   25 f  142.801   2.7486  206.199   7.6942  196.946   11.999  212.661   10.027  140.000   4.2852  145.602   3.4434 -5.602524 5.497261 
1 1 1   11   10   26 f   93.592   3.5953   88.300   6.4619   88.064   10.750   88.434   8.0856   93.397   5.7553   93.788   4.3106 -0.3912964 7.190543 
1 1 1   11   10   27 o  162.281   3.8322  266.035   11.680  266.280   20.371  265.915   14.256  162.047   6.2854  162.515   4.3861 -0.4672699 7.664429 
1 1 1   11   10   28 o   19.414   7.4016   2.7259   3.9966   2.7259   3.9966  ?   ?    19.414   7.4016  ?   ?       ?      ? 
1 1 1   11   10   29 o  147.858   6.0095  222.534   17.771  222.534   17.771  ?   ?   147.858   6.0095  ?   ?       ?      ? 
1 1 1   11   10   30 f   47.280   4.4588   22.986   4.1898   25.413   5.8562   20.441   5.9969   49.922   5.8654   44.639   6.7171 5.283211 8.917540 
1 1 1   11   10   31 o   67.063   3.4411   45.103   4.4202   47.624   7.4935   43.758   5.4739   68.346   5.4820   65.781   4.1607 2.564850 6.882147 
1 1 1   11   10   32 o   51.392   6.0581   0.0000   0.0000  ?   ?    27.114   6.2267  ?   ?    51.392   6.0581      ?      ? 
1 1 1   11   10   33 o   77.720   4.0815   62.056   6.3382   61.179   9.1245   62.874   8.8108   77.138   5.9144   78.302   5.6262 -1.163681 8.162932 
1 1 1   11   10   34 o   93.558   3.3859   87.953   6.0287   85.078   7.4065   93.599   10.378   91.588   4.0434   95.527   5.4321 -3.939384 6.771763 
1 1 1   11   10   35 o   50.524   3.9925   27.514   3.7740   30.612   4.7590   22.266   6.1951   54.839   4.3391   46.210   6.7032 8.629028 7.985018 
1 1 1   11   10   36 o   83.087   4.2751   70.491   7.1041   70.491   7.1041  ?   ?    83.087   4.2751  ?   ?       ?      ? 
1 1 1   11   10   37 o   67.762   3.6981   48.435   4.7891   51.035   6.0566   44.096   7.8231   70.612   4.2887   64.913   6.0259 5.698830 7.396184 
1 1 1   11   10   38 o   55.615   3.7357   32.028   3.9846   31.708   4.9709   32.603   6.6646   55.527   4.4761   55.703   5.9823 -0.1765099 7.471498 
1 1 1   11   10   39 o   28.044   6.1075   9.0224   3.7606   9.4979   5.3657   8.5632   5.2722   28.696   8.6426   27.391   8.6321 1.304579 12.21501 
1 1 1   11   10   40 o   63.915   3.6161   41.811   4.4698   39.057   5.5733   46.774   7.4830   61.344   4.5427   66.485   5.6275 -5.141247 7.232222 
1 1 1   11   10   41 f   18.747   6.9493   3.3386   3.4613   3.3386   3.4613  ?   ?    18.747   6.9493  ?   ?       ?      ? 
1 1 1   11   10   42 o   16.799   4.8079   1.1696   2.6406   3.8859   3.8639  -1.2108   3.6170   19.845   7.3452   13.754   6.2057 6.091384 9.615749 
1 1 1   11   10   43 o   65.935   3.7516   47.201   4.7617   48.709   6.0513   44.749   7.7163   68.017   4.4484   63.853   6.0422 4.163898 7.503115 
1 1 1   11   10   44 o   19.883   5.2002   4.1523   2.7484   4.9177   3.4145   2.7439   4.6316   20.859   6.9664   18.906   7.7226 1.953123 10.40044 
1 1 1   11   10   45 o   36.063   5.1022   14.765   3.3439   13.349   4.0170   17.961   6.0346   34.160   6.0993   37.966   8.1810 -3.805893 10.20444 
1 1 1   11   10   46 o   31.385   6.0629   12.338   3.8626   16.042   6.2078   9.9984   4.9341   34.900   8.8716   27.869   8.2663 7.031757 12.12589 
1 1 1   11   10   47 o   19.338   5.4989   3.7350   3.2704   2.9947   4.7284   4.4138   4.5282   18.641   7.7323   20.035   7.8206 -1.393873 10.99778 
1 1 1   11   10   48 o   22.367   4.9468   6.3648   2.4642   6.7816   3.2286   5.7832   3.8140   23.356   6.6126   21.377   7.3591 1.978788 9.893600 
1 1 1   11   10   49 o   20.014   4.8709   4.6262   2.3272   3.1509   2.9231   7.1802   3.8460   16.861   6.3585   23.168   7.3806 -6.306997 9.741869 
1 1 1   11   10   50 o   18.015   7.7758   2.8330   5.1129   2.8330   5.1129  ?   ?    18.015   7.7758  ?   ?       ?      ? 
1 1 1   11   11    0 f   11.434   4.7219   1.6063   2.4936   1.6063   2.4936   1.6063   2.4936   11.434   6.6777   11.434   6.6777 -0.000000 0.000000 
1 1 1   11   11    1 o  182.366   2.8729  330.501   10.290  319.906   13.254  346.579   16.328  178.740   3.7076  185.992   4.3894 -7.252304 5.745711 
1 1 1   11   11    2 o  168.256   3.5930  286.979   10.355  290.016   11.927  277.679   20.869  170.196   3.5039  166.315   6.2739 3.880585 7.186050 
1 1 1   11   11    3 o   47.082   3.6145   22.654   2.7841   22.982   3.1494   21.481   5.9560   47.913   3.2865   46.251   6.4387 1.661987 7.228982 
1 1 1   11   11    4 o  125.058   3.3612  160.009   7.1668  163.116   8.2563  150.512   14.435  127.649   3.2340  122.467   5.8933 5.182098 6.722300 
1 1 1   11   11    5 o  152.737   3.4553  235.460   9.0492  236.992   10.417  230.747   18.269  153.854   3.3853  151.619   6.0246 2.235367 6.910569 
1 1 1   11   11    6 o  245.574   4.6374  611.253   21.328  621.790   26.073  589.946   37.076  249.000   5.2356  242.147   7.6557 6.853516 9.274762 
1 1 1   11   11    7 o  182.468   4.0288  340.387   13.696  352.297   16.747  316.332   23.801  187.499   4.4659  177.437   6.7068 10.06168 8.057611 
1 1 1   11   11    8 o  169.776   3.0677  288.845   10.415  290.647   14.614  286.985   14.846  170.318   4.2902  169.234   4.3861 1.083832 6.135440 
1 1 1   11   11    9 o  210.592   3.4334  444.960   14.449  461.246   20.312  428.276   20.559  214.509   4.7346  206.675   4.9737 7.834198 6.866833 
1 1 1   11   11   10 o  114.207   3.8117  130.835   8.7039  130.271   12.150  131.430   12.475  113.958   5.3310  114.456   5.4495 -0.4977417 7.623409 
1 1 1   11   11   11 o  133.731   3.4340  178.991   8.7993  180.503   14.760  178.157   10.960  134.116   5.5026  133.345   4.1096 0.7709503 6.867906 
1 1 1   11   11   12 f  102.782   2.7382  105.963   5.6196  108.480   7.7871  103.228   8.1179  104.064   3.7415  101.501   3.9989 2.563103 5.476330 
1 1 1   11   11   13 o  303.835   3.9924  933.947   23.647  959.709   30.466  894.907   37.505  309.297   4.9251  298.373   6.2849 10.92377 7.984727 
1 1 1   11   11   14 o  103.954   2.4801  108.235   5.0214  108.198   6.4101  108.295   8.0784  103.950   3.0833  103.957   3.8855 -0.6996155E-02 4.960172 
1 1 1   11   11   15 o  180.482   2.9878  327.354   10.522  330.337   13.507  322.750   16.780  181.580   3.7194  179.384   4.6770 2.195877 5.975684 
1 1 1   11   11   16 o   97.989   2.5490   96.640   4.8361   98.037   6.1394   94.355   7.8504   98.949   3.1023   97.029   4.0454 1.919952 5.097988 
1 1 1   11   11   17 o  137.274   2.4461  189.029   6.2435  189.507   7.5536  187.999   11.092  137.590   2.7450  136.958   4.0496 0.6318054 4.892220 
1 1 1   11   11   18 o  176.449   3.1970  312.522   11.269  329.568   15.930  295.447   15.944  181.284   4.3937  171.615   4.6452 9.669144 6.393962 
1 1 1   11   11   19 o  176.824   3.1632  313.649   11.187  313.018   15.789  314.285   15.852  176.646   4.4690  177.002   4.4778 -0.3558960 6.326392 
1 1 1   11   11   20 o  162.199   3.1229  264.300   10.116  275.901   14.165  252.222   14.453  165.854   4.2702  158.544   4.5580 7.309586 6.245802 
1 1 1   11   11   21 o   78.488   2.9310   61.762   4.5986   61.015   6.3865   62.567   6.6270   77.997   4.0940   78.978   4.1955 -0.9803162 5.862022 
1 1 1   11   11   22 o   63.892   3.1060   41.224   3.9359   43.406   5.3251   38.596   5.8434   65.785   4.0474   62.000   4.7124 3.785030 6.211942 
1 1 1   11   11   23 o  172.630   3.2168  299.286   11.105  297.341   15.555  301.308   15.859  172.063   4.5200  173.198   4.5784 -1.134338 6.433662 
1 1 1   11   11   24 o   73.173   3.6580   55.126   5.1659   48.721   8.1979   59.345   6.6530   69.494   5.8983   76.853   4.3284 -7.359070 7.316057 
1 1 1   11   11   25 o   77.252   4.3674   60.052   6.6506   58.875   8.6615   61.742   10.381   76.396   5.6688   78.107   6.6455 -1.711296 8.734886 
1 1 1   11   11   26 o  167.011   6.5979   0.0000   0.0000  ?   ?   282.778   22.038  ?   ?   167.011   6.5979      ?      ? 
1 1 1   11   11   27 o  146.478   4.2504  217.523   12.451  216.124   17.494  218.958   17.725  146.008   5.9909  146.949   6.0310 -0.9408112 8.500849 
1 1 1   11   11   28 o   70.086   5.6430   49.812   7.9099   49.812   7.9099  ?   ?    70.086   5.6430  ?   ?       ?      ? 
1 1 1   11   11   29 o  102.713   3.9720  107.308   8.1165   93.397   11.305  122.105   11.660   95.752   5.9035  109.673   5.3156 -13.92155 7.944008 
1 1 1   11   11   30 o   73.206   2.8473   54.240   4.1566   49.866   5.9089   58.524   5.8483   70.246   4.2059   76.167   3.8391 -5.921082 5.694567 
1 1 1   11   11   31 o  156.304   3.0823  247.603   9.6339  243.015   13.645  252.163   13.604  154.838   4.4061  157.770   4.3114 -2.932312 6.164572 
1 1 1   11   11   32 o   38.723   4.6712   16.225   3.1394   14.596   5.8163   16.895   3.7293   36.654   8.1477   40.792   4.5712 -4.137379 9.342434 
1 1 1   11   11   33 o   85.206   4.1098   74.954   6.9750   69.895   10.083   79.597   9.6593   82.308   6.1249   88.105   5.4817 -5.796799 8.219680 
1 1 1   11   11   34 o   62.693   3.5492   39.471   4.2418   37.884   5.2132   42.580   7.2964   61.053   4.2694   64.333   5.6709 -3.279507 7.098361 
1 1 1   11   11   35 o   33.295   4.9350   11.894   3.1419   11.306   4.0855   12.744   4.9152   32.417   6.5306   34.172   7.4006 -1.755024 9.870061 
1 1 1   11   11   36 o   24.817   5.2726   6.7537   2.8173   7.3065   3.6100   5.8924   4.5060   25.834   6.8672   23.800   8.0027 2.034008 10.54522 
1 1 1   11   11   37 o   99.526   4.2507  101.495   8.4612  101.495   8.4612  ?   ?    99.526   4.2507  ?   ?       ?      ? 
1 1 1   11   11   38 o   26.726   5.2254   8.1266   2.9594   9.8790   3.9270   5.8235   4.5020   29.926   6.7254   23.526   7.9992 6.400343 10.45076 
1 1 1   11   11   39 o   23.733   5.8741   5.6138   3.5548   8.4347   5.1625   3.0703   4.9021   27.195   8.5362   20.270   8.0718 6.924671 11.74818 
1 1 1   11   11   40 o   54.909   4.7873   31.515   5.2573   31.515   5.2573  ?   ?    54.909   4.7873  ?   ?       ?      ? 
1 1 1   11   11   41 o   55.026   4.6355   31.743   5.1015   31.743   5.1015  ?   ?    55.026   4.6355  ?   ?       ?      ? 
1 1 1   11   11   42 o   35.921   5.1131   14.400   3.4626   12.735   4.3681   17.214   5.6799   33.437   6.7682   38.405   7.6660 -4.968037 10.22623 
1 1 1   11   11   43 o   58.951   3.8639   37.199   4.4683   35.907   5.7487   39.171   7.1020   58.058   4.9508   59.844   5.9337 -1.786449 7.727848 
1 1 1   11   11   44 o   20.133   5.1884   3.7887   2.6202   2.3872   3.2114   6.5796   4.5318   16.769   6.5779   23.498   8.0256 -6.728878 10.37681 
1 1 1   11   11   45 o   15.677   4.3984   0.9845   2.4517   4.1633   3.0691  -4.6212   4.0756   19.254   6.6041   12.099   5.8111 7.154329 8.796736 
1 1 1   11   11   46 f   17.964   5.3587   2.1575   3.1914   2.2923   5.3539   2.0831   3.9748   18.806   8.0325   17.122   7.0951 1.683617 10.71731 
1 1 1   11   11   47 o   19.479   5.4309   4.1146   3.0941   3.5304   4.9572   4.4874   3.9603   19.221   7.9416   19.737   7.4100 -0.5160694 10.86173 
1 1 1   11   11   48 o   20.930   5.2547   4.8326   2.6313   3.4597   3.1901   7.7546   4.6539   17.786   6.6560   24.073   8.1330 -6.287025 10.50943 
1 1 1   11   11   49 o   23.329   5.0576   6.8166   2.6108   4.7218   3.3586   10.016   4.1505   19.367   6.8821   27.291   7.4131 -7.923605 10.11515 
1 1 1   11   11   50 o   39.327   8.6015   22.048   6.5794   22.048   6.5794  ?   ?    39.327   8.6015  ?   ?       ?      ? 
1 1 1   11   12    0 o  223.857   5.0423  503.962   31.855  503.962   31.855  503.962   31.855  223.857   7.1309  223.857   7.1309 -0.000000 0.000000 
1 1 1   11   12    1 o   76.016   3.9676   58.037   6.0166   52.979   8.4682   63.193   8.5500   72.658   5.8274   79.374   5.3859 -6.715698 7.935151 
1 1 1   11   12    2 o  148.101   4.2425  220.159   12.564  226.481   17.837  213.934   17.699  150.217   5.9369  145.985   6.0621 4.231491 8.485023 
1 1 1   11   12    3 o   34.866   4.4338   13.158   2.8486   15.030   3.6080   10.061   4.6415   38.724   4.6586   31.009   7.5453 7.715321 8.867603 
1 1 1   11   12    4 o  152.622   3.6165  244.673   9.2901  255.131   10.712  212.936   18.661  159.634   3.3551  145.609   6.4078 14.02434 7.233062 
1 1 1   11   12    5 o  117.577   2.5246  138.234   5.8026  137.507   7.4470  139.357   9.2579  117.201   3.1770  117.954   3.9244 -0.7529907 5.049155 
1 1 1   11   12    6 o   48.375   2.8055   23.141   2.6895   21.362   3.5261   25.615   4.1588   46.184   3.8175   50.566   4.1122 -4.382149 5.611011 
1 1 1   11   12    7 o   26.705   4.7319   7.2897   2.4582   8.0987   4.0529   6.8188   3.0919   27.860   7.2174   25.550   6.1216 2.309277 9.463836 
1 1 1   11   12    8 o  180.878   3.9235  329.171   13.392  325.503   23.086  331.031   16.441  180.015   6.4122  181.741   4.5232 -1.725418 7.847001 
1 1 1   11   12    9 o   38.097   3.1522   14.323   2.3697   13.273   3.0669   15.879   3.7330   36.396   4.2132   39.799   4.6898 -3.403744 6.304430 
1 1 1   11   12   10 o  159.908   3.6145  253.311   10.915  247.073   13.313  266.105   19.065  157.019   4.2393  162.797   5.8556 -5.778336 7.229075 
1 1 1   11   12   11 o  156.648   3.5648  243.771   10.546  239.029   12.879  253.425   18.374  154.437   4.1696  158.860   5.7832 -4.422821 7.129541 
1 1 1   11   12   12 o  160.123   2.8064  258.474   8.7556  264.047   11.250  249.910   13.945  162.366   3.4643  157.881   4.4162 4.484802 5.612833 
1 1 1   11   12   13 o  242.577   3.3594  592.785   15.907  602.228   20.473  578.403   25.267  245.110   4.1764  240.044   5.2631 5.065796 6.718778 
1 1 1   11   12   14 o  102.542   2.5216  106.428   5.0032  109.928   6.3782  100.831   8.0667  104.780   3.0436  100.304   4.0211 4.476349 5.043122 
1 1 1   11   12   15 o  302.539   4.0514  923.156   23.932  937.433   30.814  901.453   37.991  305.651   5.0407  299.428   6.3440 6.222382 8.102768 
1 1 1   11   12   16 o  143.802   2.5829  209.606   6.8996  213.931   8.3806  200.507   12.155  146.182   2.8665  141.422   4.2975 4.759811 5.165778 
1 1 1   11   12   17 o   71.636   2.2902   49.767   3.0331   47.324   3.6097   55.635   5.5940   68.758   2.6249   74.513   3.7537 -5.754723 4.580450 
1 1 1   11   12   18 o   98.522   3.4304   95.523   6.5316  104.641   10.933   90.463   8.1447  102.067   5.3559   94.977   4.2878 7.090553 6.860832 
1 1 1   11   12   19 o  175.081   3.9112  309.374   12.994  303.832   22.104  312.301   16.063  173.737   6.3612  176.424   4.5525 -2.686127 7.822395 
1 1 1   11   12   20 o   83.976   3.5513   70.783   5.7759   70.998   9.4326   70.655   7.3057   84.033   5.6124   83.920   4.3528 0.1133423 7.102546 
1 1 1   11   12   21 o   57.513   3.8919   33.309   4.3697   33.024   6.9674   33.493   5.6101   57.276   6.0824   57.751   4.8572 -0.4752769 7.783806 
1 1 1   11   12   22 o  122.115   3.5858  152.276   8.3754  141.283   13.787  158.706   10.544  118.468   5.8188  125.761   4.1921 -7.292953 7.171608 
1 1 1   11   12   23 o   96.721   3.4261   95.117   6.4550   89.209   10.193   99.074   8.3407   94.117   5.4150   99.324   4.1987 -5.207123 6.852121 
1 1 1   11   12   24 o   19.161   5.2134   2.4424   2.7954   2.9209   4.2768   2.0855   3.6936   20.158   7.6650   18.163   7.0688 1.995848 10.42685 
1 1 1   11   12   26 o   92.095   4.0631   86.268   7.4432   78.575   10.745   93.366   10.320   88.058   6.1011   96.132   5.3678 -8.073982 8.126278 
1 1 1   11   12   27 o   64.329   3.6407   43.646   4.3640   47.669   5.4354   36.347   7.3208   68.824   3.9487   59.833   6.1177 8.990978 7.281377 
1 1 1   11   12   28 o   57.042   4.2758   32.830   4.8780   32.830   4.8780  ?   ?    57.042   4.2758  ?   ?       ?      ? 
1 1 1   11   12   29 o  102.199   4.0256  105.410   8.2282  105.410   8.2282  ?   ?   102.199   4.0256  ?   ?       ?      ? 
1 1 1   11   12   30 f   81.859   3.5672   71.717   5.4024   79.653   6.7328   57.372   9.0525   88.842   3.7892   74.876   6.0449 13.96603 7.134365 
1 1 1   11   12   31 o   89.285   4.0390   81.514   7.2065   83.683   10.452   79.548   9.9498   90.390   5.7814   88.179   5.6418 2.211510 8.078030 
1 1 1   11   12   32 f   50.411   4.1023   26.791   3.7544   24.296   6.7576   27.906   4.5154   48.375   6.9847   52.447   4.3048 -4.071915 8.204699 
1 1 1   11   12   33 o  116.707   3.6852  142.881   7.9448  129.771   13.889  149.257   9.6860  112.075   6.1962  121.340   3.9913 -9.264359 7.370455 
1 1 1   11   12   34 f   34.112   4.6921   12.709   2.9508   13.503   3.6360   11.177   5.0504   36.325   5.0049   31.900   7.9382 4.424646 9.384271 
1 1 1   11   12   35 o   53.067   3.8995   30.084   3.8633   32.281   4.7986   26.036   6.5133   56.259   4.2648   49.874   6.5297 6.385078 7.799062 
1 1 1   11   12   36 f   15.219   4.4525  -0.9067   2.2927  -3.2514   2.8386   3.4931   3.8885   10.563   5.0037   19.875   7.3661 -9.311801 8.904906 
1 1 1   11   12   37 o   22.138   7.3176   5.1519   3.7675   5.1519   3.7675  ?   ?    22.138   7.3176  ?   ?       ?      ? 
1 1 1   11   12   38 o   35.229   5.1965   13.063   3.4582   10.383   4.3148   17.876   5.7826   30.438   7.1930   40.020   7.5018 -9.582357 10.39309 
1 1 1   11   12   39 o   34.530   5.6841   12.589   3.9255   12.589   3.9255  ?   ?    34.530   5.6841  ?   ?       ?      ? 
1 1 1   11   12   40 o   79.297   4.1751   65.169   6.6215   65.169   6.6215  ?   ?    79.297   4.1751  ?   ?       ?      ? 
1 1 1   11   12   41 o   47.180   4.7093   26.085   3.8119   28.433   4.6134   21.033   6.7671   52.171   4.4214   42.188   8.3163 9.983135 9.418566 
1 1 1   11   12   42 o   16.754   4.8068   1.8830   2.5083   1.5616   3.4227   2.2559   3.6864   16.142   6.6237   17.365   6.9678 -1.223503 9.613697 
1 1 1   11   12   43 o   36.191   4.4898   14.870   3.0633   15.461   3.9208   13.944   4.9079   37.968   5.1633   34.415   7.3466 3.553394 8.979541 
1 1 1   11   12   44 o   37.165   4.6263   14.684   3.2350   12.122   3.9329   20.043   5.6886   32.485   6.2775   41.845   6.7973 -9.359600 9.252600 
1 1 1   11   12   45 o   23.022   5.2200   6.7227   2.7393   7.6383   3.1924   4.1666   5.3342   25.472   6.2946   20.572   8.3288 4.899944 10.43991 
1 1 1   11   12   46 o   18.985   5.4275   3.2983   3.2737   0.3990   5.6645   4.7523   4.0114   17.574   7.8534   20.397   7.4938 -2.822998 10.85506 
1 1 1   11   12   47 o   15.091   4.8265  -0.4241   3.1422  -2.0488   4.7902   0.8031   4.1631   14.471   6.7517   15.711   6.8988 -1.239590 9.652915 
1 1 1   11   12   48 o   16.051   4.5048   1.3183   2.4132  -1.9420   3.3388   4.8849   3.4920   12.089   5.6388   20.012   7.0269 -7.923573 9.009620 
1 1 1   11   12   49 o   16.141   7.3813  -0.0003   5.3853  -0.0003   5.3853  ?   ?    16.141   7.3813  ?   ?       ?      ? 
1 1 1   11   12   50 o   17.237   5.1442   2.8957   3.0412   2.9979   4.2106   2.7844   4.3972   17.280   7.2400   17.194   7.3097 0.8619308E-01 10.28831 
1 1 1   11   13    0 o  222.596   5.0619  498.361   31.797  498.361   31.797  498.361   31.797  222.596   7.1586  222.596   7.1586 -0.000000 0.000000 
1 1 1   11   13    1 o  163.681   4.4126  269.163   14.437  276.851   20.300  261.295   20.537  166.061   6.1121  161.301   6.3661 4.759644 8.825257 
1 1 1   11   13    2 o  309.849   5.4769  984.173   31.673  914.568   54.832  1019.03   38.801  301.100   9.1053  318.597   6.0894 -17.49759 10.95381 
1 1 1   11   13    3 f  162.202   4.3497   0.0000   0.0000  ?   ?   263.622   14.111  ?   ?   162.202   4.3497      ?      ? 
1 1 1   11   13    4 o   76.534   4.0154   0.0000   0.0000  ?   ?    58.675   6.1464  ?   ?    76.534   4.0154      ?      ? 
1 1 1   11   13    5 o  140.881   4.1056   0.0000   0.0000  ?   ?   198.833   11.568  ?   ?   140.881   4.1056      ?      ? 
1 1 1   11   13    6 o  211.014   4.8928   0.0000   0.0000  ?   ?   446.432   20.649  ?   ?   211.014   4.8928      ?      ? 
1 1 1   11   13    7 o  160.548   4.2902   0.0000   0.0000  ?   ?   258.290   13.776  ?   ?   160.548   4.2902      ?      ? 
1 1 1   11   13    8 o  201.241   4.7371   0.0000   0.0000  ?   ?   406.040   19.066  ?   ?   201.241   4.7371      ?      ? 
1 1 1   11   13    9 o  137.813   2.9003  190.071   7.9889  181.854   11.079  198.970   11.530  134.714   4.1122  140.912   4.0912 -6.198364 5.800699 
1 1 1   11   13   10 o  187.677   3.1919  353.124   11.979  351.590   16.780  354.718   17.106  187.265   4.4803  188.089   4.5474 -0.8239746 6.383733 
1 1 1   11   13   11 o  160.290   3.7175  258.472   11.174  259.587   13.631  256.189   19.513  160.922   4.2353  159.657   6.1108 1.265015 7.434967 
1 1 1   11   13   12 o  190.322   3.2835  363.168   12.496  356.699   17.461  369.960   17.891  188.587   4.6295  192.057   4.6577 -3.469955 6.567052 
1 1 1   11   13   13 o  122.110   2.8686  149.813   6.9843  155.393   9.6261  143.609   10.149  124.530   3.8650  119.690   4.2399 4.839798 5.737103 
1 1 1   11   13   14 o  150.164   3.0014  225.985   9.0050  224.840   12.443  227.244   13.048  149.772   4.1540  150.555   4.3334 -0.7829895 6.002864 
1 1 1   11   13   15 o  195.273   3.0963  386.872   11.724  402.360   15.027  362.774   18.744  200.396   3.7493  190.150   4.9287 10.24597 6.192688 
1 1 1   11   13   16 o  113.145   2.5625  129.024   5.5605  131.018   6.9690  125.531   9.2242  114.387   3.0463  111.904   4.1215 2.482941 5.125085 
1 1 1   11   13   17 o   88.299   2.5681   78.678   4.3075   79.933   5.3392   76.338   7.2901   89.343   2.9880   87.254   4.1775 2.089111 5.136124 
1 1 1   11   13   18 o  106.298   2.4170  110.802   4.9110  105.447   6.0405  121.245   8.4346  102.615   2.9433  109.981   3.8346 -7.365501 4.833934 
1 1 1   11   13   19 o  225.038   4.3965  508.871   18.767  512.533   32.151  506.978   23.113  225.420   7.1314  224.657   5.1441 0.7626953 8.793060 
1 1 1   11   13   20 o  221.339   4.3094  490.172   18.178  503.007   30.976  483.431   22.449  223.320   6.9353  219.358   5.1171 3.962250 8.618769 
1 1 1   11   13   21 o  101.546   3.3618   98.859   6.5213   88.897   7.9499  119.349   11.402   94.127   4.2230  108.965   5.2320 -14.83865 6.723620 
1 1 1   11   13   22 o  315.769   5.4291  1009.95   32.356  1008.84   39.684  1012.16   55.886  316.205   6.2751  315.332   8.8615 0.8731384 10.85829 
1 1 1   11   13   23 o   88.051   3.4765   77.280   5.7691   75.853   7.0330   80.214   10.087   86.909   4.0462   89.193   5.6545 -2.283905 6.953060 
1 1 1   11   13   24 f   48.809   4.3919   23.951   4.2873   23.951   4.2873  ?   ?    48.809   4.3919  ?   ?       ?      ? 
1 1 1   11   13   25 o  113.112   5.9167  129.418   13.385  129.418   13.385  ?   ?   113.112   5.9167  ?   ?       ?      ? 
1 1 1   11   13   26 o  109.427   3.4035  117.124   7.1200  109.003   8.7277  133.283   12.311  104.048   4.1941  114.806   5.3616 -10.75806 6.807087 
1 1 1   11   13   27 o   93.446   3.6733   85.832   6.2275   82.507   7.3271   94.483   11.819   90.500   4.0481   96.391   6.1307 -5.890228 7.346624 
1 1 1   11   13   28 o   41.081   4.8984   17.095   4.0246   17.095   4.0246  ?   ?    41.081   4.8984  ?   ?       ?      ? 
1 1 1   11   13   29 o   22.041   5.0492   4.8803   2.5180   4.9757   3.2684   4.7411   3.9494   21.975   6.7710   22.108   7.4922 -0.1325226 10.09846 
1 1 1   11   13   30 f   39.263   4.0310   15.759   3.0222   15.744   3.7561   15.788   5.0898   39.366   4.7707   39.159   6.4989 0.2074127 8.061939 
1 1 1   11   13   31 o   61.067   4.4250   39.011   5.3052   33.037   7.8484   44.037   7.1989   56.490   6.9467   65.643   5.4834 -9.153015 8.850083 
1 1 1   11   13   32 o   78.122   4.0566   62.122   6.2888   74.094   9.3595   52.269   8.4911   85.003   5.5054   71.242   5.9593 13.76048 8.113169 
1 1 1   11   13   33 o   13.703   4.2411  -0.5780   2.2230   0.1280   2.9506  -1.5046   3.3805   14.044   5.9797   13.363   6.0159 0.6811104 8.482207 
1 1 1   11   13   34 o  114.971   3.4550  131.666   7.6118  123.318   9.3715  147.853   13.049  110.075   4.2568  119.867   5.4431 -9.791710 6.909998 
1 1 1   11   13   35 o   34.912   4.6288   12.921   3.0286   12.658   3.7633   13.403   5.1021   34.977   5.3797   34.847   7.5341 0.1298637 9.257691 
1 1 1   11   13   36 o   42.829   4.0173   17.986   3.3144   15.114   4.0711   23.631   5.7079   38.166   5.3334   47.492   6.0092 -9.326145 8.034671 
1 1 1   11   13   37 o   23.140   6.0174   5.8366   2.8105   5.8366   2.8105  ?   ?    23.140   6.0174  ?   ?       ?      ? 
1 1 1   11   13   38 o   64.154   3.5666   41.367   4.4206   37.274   5.4762   49.023   7.4897   60.005   4.5631   68.303   5.4827 -8.297428 7.133162 
1 1 1   11   13   39 o   14.688   6.1047   0.8572   2.9562   0.8572   2.9562  ?   ?    14.688   6.1047  ?   ?       ?      ? 
1 1 1   11   13   40 o   32.003   5.3820   11.058   3.3168   8.3991   4.1130   16.004   5.6090   26.924   7.4091   37.083   7.8083 -10.15896 10.76398 
1 1 1   11   13   41 o   52.510   4.0454   31.002   3.9441   34.472   4.9588   25.028   6.5072   57.493   4.3125   47.527   6.8458 9.965862 8.090860 
1 1 1   11   13   42 o   23.112   5.0252   6.5661   2.8175   8.7533   3.4020   1.7900   5.0272   27.697   6.2843   18.526   7.8433 9.171104 10.05039 
1 1 1   11   13   43 o   51.639   3.8778   29.121   3.8595   29.683   4.8968   28.198   6.2711   52.889   4.6293   50.390   6.2226 2.498970 7.755695 
1 1 1   11   13   44 o   38.099   5.1495   15.770   3.9238   15.770   3.9238  ?   ?    38.099   5.1495  ?   ?       ?      ? 
1 1 1   11   13   45 o   27.469   4.9001   7.5456   2.6651   4.3298   3.1833   15.083   4.8735   19.521   6.7229   35.416   7.1308 -15.89539 9.800255 
1 1 1   11   13   46 o   21.547   5.4604   3.0309   3.2698   11.630   5.6328  -1.3397   4.0157   29.164   8.8694   13.930   6.3717 15.23435 10.92090 
1 1 1   11   13   47 o   19.128   5.1200   3.1044   2.5491   1.2896   3.0201   7.5997   4.7531   14.579   6.1210   23.677   8.2091 -9.098740 10.23991 
1 1 1   11   13   48 o   15.054   4.5902   1.1571   2.5205   0.5298   3.7997   1.6501   3.3683   14.772   6.5301   15.336   6.4528 -0.5645494 9.180481 
1 1 1   11   14    0 o   52.746   4.4399   29.046   6.4664   29.046   6.4664   29.046   6.4664   52.746   6.2789   52.746   6.2789 -0.000000 0.000000 
1 1 1   11   14    1 o  161.880   4.3224  263.147   13.992  258.613   19.809  267.663   19.768  160.482   6.1716  163.279   6.0535 -2.796600 8.644833 
1 1 1   11   14    2 o   46.343   4.3927   21.628   4.0572   23.550   5.7126   19.672   5.7633   48.437   5.8970   44.250   6.5123 4.186623 8.785425 
1 1 1   11   14    3 o  214.353   4.3064  466.745   17.352  445.285   29.854  477.694   21.325  210.433   7.0935  218.274   4.8848 -7.841339 8.612724 
1 1 1   11   14    4 o   65.514   4.1039   0.0000   0.0000  ?   ?    43.002   5.3772  ?   ?    65.514   4.1039      ?      ? 
1 1 1   11   14    5 o  143.055   4.2038   0.0000   0.0000  ?   ?   205.062   12.027  ?   ?   143.055   4.2038      ?      ? 
1 1 1   11   14    6 o  138.509   4.1434   0.0000   0.0000  ?   ?   192.239   11.478  ?   ?   138.509   4.1434      ?      ? 
1 1 1   11   14    7 o  217.832   4.3349  478.322   17.805  471.817   30.718  481.612   21.849  216.543   7.0929  219.121   4.9857 -2.578171 8.669873 
1 1 1   11   14    8 f   57.830   3.6859   34.243   4.0882   30.985   6.6387   36.234   5.1888   55.537   5.9768   60.122   4.3152 -4.585499 7.371742 
1 1 1   11   14    9 o  157.073   3.7711  251.156   11.132  237.190   19.110  258.329   13.696  153.614   6.2200  160.531   4.2657 -6.917587 7.542203 
1 1 1   11   14   10 o  237.486   3.5672  565.989   16.941  567.929   23.805  563.997   24.115  237.905   5.0031  237.067   5.0862 0.8385925 7.134423 
1 1 1   11   14   11 o  105.197   3.3318  110.154   6.5672  108.615   7.9685  113.415   11.595  104.114   3.8268  106.280   5.4551 -2.166054 6.663547 
1 1 1   11   14   12 o  109.047   3.4565  121.461   6.9780  125.264   8.4776  113.471   12.288  111.812   3.7910  106.282   5.7809 5.530319 6.913037 
1 1 1   11   14   13 o  172.061   3.1815  296.921   10.941  298.719   15.232  295.005   15.727  172.608   4.4123  171.514   4.5847 1.094131 6.362998 
1 1 1   11   14   14 o  367.657   5.4602  1375.54   31.935  1384.04   35.710  1341.59   71.360  371.436   4.8070  363.878   9.8055 7.558472 10.92042 
1 1 1   11   14   15 o   98.618   2.8961   92.073   4.6938   88.291   5.2493  107.161   10.484   93.910   2.7949  103.326   5.0732 -9.415962 5.792133 
1 1 1   11   14   16 o  215.265   3.8462  469.710   13.142  472.471   14.681  458.574   29.486  217.173   3.3801  213.358   6.9100 3.814163 7.692413 
1 1 1   11   14   17 o  244.636   4.3057  615.928   16.619  625.034   18.575  579.387   37.210  249.729   3.7191  239.543   7.7669 10.18590 8.611375 
1 1 1   11   14   18 o   75.272   3.1410   59.021   3.6241   60.307   4.0231   53.483   8.3468   77.614   2.5918   72.931   5.7224 4.682899 6.281963 
1 1 1   11   14   19 o  255.463   4.7381  665.467   22.747  681.034   27.953  634.947   39.138  260.299   5.3694  250.626   7.8081 9.673889 9.476128 
1 1 1   11   14   20 o   74.860   3.4640   56.095   4.9831   55.595   6.2237   56.989   8.3178   74.441   4.1802   75.278   5.5247 -0.8363724 6.927984 
1 1 1   11   14   21 o  235.674   4.6207  573.680   20.325  599.714   24.976  522.644   34.970  244.196   5.1139  227.152   7.6975 17.04344 9.241390 
1 1 1   11   14   22 o   48.186   3.8878   23.716   3.5907   24.589   4.5257   22.233   5.8991   49.456   4.5755   46.916   6.2868 2.539536 7.775560 
1 1 1   11   14   23 o  125.296   2.9845  157.811   7.4725  159.359   10.383  156.149   10.762  125.947   4.1220  124.645   4.3172 1.302551 5.969056 
1 1 1   11   14   24 o   61.256   5.4830   37.919   6.3965   37.247   7.8908   39.208   10.924   60.635   6.5068   61.876   8.8270 -1.241505 10.96605 
1 1 1   11   14   25 o  163.835   3.1658  270.458   10.371  271.696   14.538  269.175   14.800  164.231   4.4260  163.439   4.5277 0.7914734 6.331640 
1 1 1   11   14   26 o   96.218   3.7477   92.125   6.4736   90.207   7.5942   97.223   12.382   94.657   4.0114   97.779   6.3316 -3.122269 7.495326 
1 1 1   11   14   27 f  120.494   3.7517  146.938   8.2680  146.456   9.8660  148.075   15.153  120.507   4.0936  120.481   6.2885 0.2577209E-01 7.503472 
1 1 1   11   14   28 o   65.142   4.1933   42.865   5.4632   42.865   5.4632  ?   ?    65.142   4.1933  ?   ?       ?      ? 
1 1 1   11   14   29 o  104.128   3.4472  109.590   6.8287  108.456   8.4274  111.758   11.653  103.587   4.0678  104.668   5.5665 -1.080833 6.894397 
1 1 1   11   14   30 o  123.397   4.1382  155.602   10.195  168.668   14.837  143.913   14.033  128.328   5.7809  118.467   5.9227 9.860130 8.276335 
1 1 1   11   14   31 o   97.324   4.0642   97.223   7.9066   93.949   11.207  100.467   11.156   95.643   5.8590   99.004   5.6341 -3.360519 8.128386 
1 1 1   11   14   32 o   20.536   5.6817   2.9339   3.3536   3.2637   5.1471   2.6906   4.4207   21.343   8.3367   19.729   7.7220 1.614576 11.36348 
1 1 1   11   14   33 o   67.086   3.4063   42.301   4.3584   34.335   5.2796   59.345   7.7227   58.041   4.5482   76.132   5.0719 -18.09066 6.812522 
1 1 1   11   14   34 o   50.332   4.5426   29.131   3.9156   33.542   4.8199   20.571   6.7147   57.372   4.2006   43.293   8.0558 14.07927 9.085173 
1 1 1   11   14   35 o   31.996   5.0181   11.131   3.0035   10.916   3.6975   11.549   5.1498   31.870   6.0207   32.122   8.0297 -0.2522926 10.03613 
1 1 1   11   14   36 o   65.659   4.2757   44.223   5.6148   44.223   5.6148  ?   ?    65.659   4.2757  ?   ?       ?      ? 
1 1 1   11   14   37 o   19.722   4.7869   3.6772   2.6048   6.2458   3.2409  -1.0099   4.3779   23.813   6.5873   15.632   6.9472 8.180705 9.573739 
1 1 1   11   14   38 o   56.305   4.4115   32.752   4.9678   32.752   4.9678  ?   ?    56.305   4.4115  ?   ?       ?      ? 
1 1 1   11   14   39 o   73.115   3.4806   54.143   4.9092   49.132   6.0737   63.584   8.3373   68.741   4.4178   77.488   5.3797 -8.746948 6.961243 
1 1 1   11   14   40 o   71.728   4.1566   55.499   5.9531   51.686   8.3640   59.413   8.4749   69.072   6.0546   74.384   5.6967 -5.312881 8.313278 
1 1 1   11   14   41 o   37.185   4.6108   15.482   3.2734   15.607   4.2400   15.298   5.1500   38.071   5.5685   36.299   7.3505 1.771812 9.221617 
1 1 1   11   14   42 o   17.741   4.7700   2.1271   2.4124   0.1231   3.0942   5.2330   3.8521   13.885   6.0218   21.598   7.3993 -7.713168 9.540003 
1 1 1   11   14   43 o   22.854   4.7945   5.3922   2.4860   2.5769   3.1857   9.7766   3.9756   16.991   6.5746   28.717   6.9803 -11.72590 9.589055 
1 1 1   11   14   44 f   25.049   5.5017   7.5694   3.0034   6.3897   3.8747   9.3453   4.7538   22.971   7.4172   27.127   8.1277 -4.156559 11.00337 
1 1 1   11   14   45 o   23.319   8.1158   0.0000   0.0000  ?   ?    6.7470   4.6495  ?   ?    23.319   8.1158      ?      ? 
1 1 1   11   14   46 o   40.791   7.6841   0.0000   0.0000  ?   ?    21.019   6.0391  ?   ?    40.791   7.6841      ?      ? 
1 1 1   11   14   47 o   17.367   4.9312   2.8541   2.5041   2.8991   3.0258   2.7563   4.4608   16.812   6.4313   17.923   7.4770 -1.110653 9.862422 
1 1 1   11   14   48 o   36.581   5.6917   15.717   4.1641   15.717   4.1641  ?   ?    36.581   5.6917  ?   ?       ?      ? 
1 1 1   11   14   49 o   14.223   4.4112   0.6407   2.4035   0.2239   3.2711   1.1297   3.5432   13.582   6.0244   14.864   6.4452 -1.282643 8.822351 
1 1 1   11   15    0 o  127.577   4.0682  164.066   14.616  164.066   14.616  164.066   14.616  127.577   5.7533  127.577   5.7533 -0.000000 0.000000 
1 1 1   11   15    1 o  159.431   4.3079  255.941   13.673  226.860   19.271  285.420   19.403  150.251   6.4130  168.612   5.7537 -18.36029 8.615769 
1 1 1   11   15    2 o  121.991   3.9940  149.439   9.7412  153.079   13.723  145.743   13.830  123.496   5.5562  120.486   5.7390 3.009979 7.988006 
1 1 1   11   15    3 o  290.519   5.8694  851.281   34.087  884.214   48.304  818.616   48.108  296.159   8.1551  284.879   8.4435 11.27997 11.73879 
1 1 1   11   15    4 f  179.611   3.9837  330.591   13.380  343.967   16.441  304.358   23.025  185.237   4.4379  173.985   6.6171 11.25133 7.967468 
1 1 1   11   15    5 o   71.548   3.3863   49.889   4.6565   46.436   5.7459   56.495   7.9479   68.067   4.2208   75.029   5.2965 -6.962448 6.772609 
1 1 1   11   15    6 o  161.260   3.6765  256.770   11.281  247.839   13.840  274.451   19.473  157.230   4.4011  165.290   5.8905 -8.060776 7.353099 
1 1 1   11   15    7 o   83.349   3.2664   67.052   5.2219   61.110   6.4084   78.795   9.0086   78.085   4.1035   88.613   5.0832 -10.52778 6.532756 
1 1 1   11   15    8 o  194.331   4.0278  378.483   14.812  376.731   18.190  381.929   25.516  193.804   4.6929  194.859   6.5473 -1.055344 8.055507 
1 1 1   11   15    9 o  277.894   4.8067  756.900   25.494  713.094   31.249  844.083   44.084  266.409   5.8649  289.380   7.6171 -22.97040 9.613333 
1 1 1   11   15   10 f  285.043   4.9999  811.202   27.026  796.888   33.164  839.499   46.630  281.627   5.8880  288.458   8.0826 -6.831757 9.999856 
1 1 1   11   15   11 o  163.579   3.7440  267.230   11.602  264.378   14.244  272.856   20.001  162.386   4.3858  164.773   6.0693 -2.387558 7.488096 
1 1 1   11   15   12 o  172.070   3.7464  295.348   12.151  291.706   14.834  302.773   21.182  170.575   4.3482  173.565   6.1020 -2.990097 7.492737 
1 1 1   11   15   13 f  185.698   3.6040  341.362   11.625  336.661   13.401  355.659   23.369  183.313   3.6553  188.084   6.2124 -4.771378 7.207976 
1 1 1   11   15   14 o   38.812   4.3945   18.020   2.6355   20.302   3.0422   11.158   5.2762   45.020   3.3787   32.605   8.1137 12.41431 8.789083 
1 1 1   11   15   15 o  291.148   4.5420  844.074   21.229  838.007   23.728  868.408   47.522  289.105   4.1037  293.192   8.1043 -4.087555 9.084031 
1 1 1   11   15   16 f   81.123   3.0420   69.009   3.8537   70.955   4.3085   61.228   8.6171   84.190   2.5588   78.056   5.5198 6.134079 6.084077 
1 1 1   11   15   17 o  159.725   3.3887  252.988   8.6761  250.917   9.6888  261.371   19.492  158.278   3.0607  161.171   6.0469 -2.893341 6.777415 
1 1 1   11   15   18 o   56.976   2.5833   31.344   2.5945   30.095   2.9966   35.083   5.1853   54.823   2.7330   59.130   4.3847 -4.307068 5.166699 
1 1 1   11   15   19 o   57.540   2.5150   29.555   2.4547   26.768   2.7548   40.300   5.4082   51.704   2.6640   63.376   4.2667 -11.67252 5.030095 
1 1 1   11   15   20 o   38.627   3.9269   15.036   2.9195   11.771   3.9212   19.099   4.3735   33.669   6.0424   43.586   5.0171 -9.916351 7.853782 
1 1 1   11   15   21 o  161.372   3.1485  261.556   10.156  257.542   14.084  265.904   14.658  160.092   4.3986  162.651   4.5061 -2.558853 6.296975 
1 1 1   11   15   22 o  116.905   2.9548  137.272   6.9007  136.596   9.5222  138.019   10.015  116.614   4.0828  117.196   4.2726 -0.5812073 5.909671 
1 1 1   11   15   23 o   70.732   4.7928   51.339   5.3025   51.734   5.9023   49.685   12.072   71.747   4.1133   69.717   8.6582 2.029831 9.585578 
1 1 1   11   15   24 o   82.945   3.7328   69.375   5.9565   69.900   9.8919   69.076   7.4607   83.079   5.9533   82.811   4.5047 0.2681274 7.465516 
1 1 1   11   15   25 o  201.622   4.1148  403.246   15.587  387.148   18.861  437.922   27.682  195.842   4.8155  207.402   6.6736 -11.55939 8.229546 
1 1 1   11   15   26 o  147.236   3.8521  217.511   10.487  213.747   12.577  226.100   18.999  145.551   4.3205  148.921   6.3788 -3.369812 7.704245 
1 1 1   11   15   27 o   55.330   5.1799   34.883   4.5010   37.614   5.1900   26.598   9.0402   61.024   4.2524   49.636   9.4468 11.38784 10.35978 
1 1 1   11   15   28 o   68.355   3.5246   48.227   4.6006   50.333   5.7867   44.609   7.5845   70.583   4.0992   66.127   5.7348 4.456688 7.049244 
1 1 1   11   15   29 o   86.295   4.0761   76.237   7.0268   81.116   10.015   71.506   9.8617   89.063   5.6223   83.527   5.9033 5.536514 8.152293 
1 1 1   11   15   30 o   40.588   5.1227   16.751   4.0103   21.685   6.3807   13.530   5.1558   45.750   6.9734   35.426   7.5060 10.32439 10.24540 
1 1 1   11   15   31 o   91.103   4.1229   85.415   7.4808   85.063   11.079   85.710   10.142   90.810   6.0998   91.396   5.5486 -0.5860138 8.245890 
1 1 1   11   15   32 o   46.720   4.0152   23.046   3.6229   25.410   4.7214   19.660   5.6499   49.912   4.7297   43.528   6.4899 6.384003 8.030470 
1 1 1   11   15   33 f   53.135   3.7906   29.256   3.9295   30.142   5.0802   27.936   6.2001   54.320   4.6762   51.950   5.9673 2.369484 7.581285 
1 1 1   11   15   34 f   38.431   4.4153   15.336   3.2928   13.238   4.3168   18.256   5.0923   35.053   6.3946   41.808   6.0901 -6.754471 8.830642 
1 1 1   11   15   35 o   14.035   4.3649  -0.8713   2.4051   0.4485   3.5015  -2.0503   3.3094   15.432   6.5402   12.638   5.7824 2.793501 8.729845 
1 1 1   11   15   36 o   18.376   5.1278   1.9652   2.7572   0.6524   3.5219   4.0436   4.4314   15.663   6.5947   21.090   7.8541 -5.426894 10.25558 
1 1 1   11   15   37 o   21.715   7.2752   4.9941   3.7240   4.9941   3.7240  ?   ?    21.715   7.2752  ?   ?       ?      ? 
1 1 1   11   15   38 o   54.081   4.8463   30.509   5.2419   30.509   5.2419  ?   ?    54.081   4.8463  ?   ?       ?      ? 
1 1 1   11   15   39 o   14.067   4.4401  -1.0966   2.5999   0.4153   3.5176  -2.9168   3.8596   15.147   6.4917   12.986   6.0595 2.160941 8.880297 
1 1 1   11   15   40 o   25.846   5.8085   7.9150   3.5636   4.6271   5.4422   10.383   4.7149   22.039   8.5797   29.654   7.8323 -7.615437 11.61710 
1 1 1   11   15   41 o   24.731   5.4588   7.2359   2.9759   7.2473   3.9399   7.2207   4.5408   24.801   7.3930   24.660   8.0335 0.1410027 10.91758 
1 1 1   11   15   42 o   25.703   5.5931   8.0054   3.3100   5.1117   4.8703   10.489   4.5123   21.846   8.2144   29.560   7.5932 -7.713371 11.18629 
1 1 1   11   15   43 o   25.028   5.9107   7.5654   3.4099   9.2440   5.4724   6.5000   4.3598   26.818   8.8192   23.239   7.8718 3.578407 11.82135 
1 1 1   11   15   44 o   19.362   5.3674   3.7301   3.0449   3.0788   4.3279   4.3684   4.2848   18.610   7.5155   20.114   7.6651 -1.504354 10.73484 
1 1 1   11   15   45 o   23.055   5.9718   6.3439   3.5888   8.7123   5.5899   4.6831   4.6809   25.546   8.8981   20.564   7.9670 4.981497 11.94357 
1 1 1   11   15   46 o   21.482   5.8265   5.8357   3.4895   5.3665   5.6868   6.1191   4.4194   21.151   8.5848   21.812   7.8801 -0.6611214 11.65306 
1 1 1   11   15   47 o   30.258   7.6277   11.976   4.6177   11.976   4.6177  ?   ?    30.258   7.6277  ?   ?       ?      ? 
1 1 1   11   15   48 f   19.425   8.1952   4.2389   5.4570   4.2389   5.4570  ?   ?    19.425   8.1952  ?   ?       ?      ? 
1 1 1   11   15   49 o   20.327   5.1863   5.5674   2.7541   6.6243   3.7289   4.2990   4.0851   21.990   7.2800   18.664   7.3885 3.325863 10.37251 
1 1 1   11   16    0 o  253.630   3.8186  645.391   27.366  645.391   27.366  645.391   27.366  253.630   5.4003  253.630   5.4003 -0.000000 0.000000 
1 1 1   11   16    1 o  165.492   3.1090  274.550   10.290  271.773   14.470  277.390   14.635  164.646   4.3944  166.338   4.3991 -1.692261 6.217937 
1 1 1   11   16    2 o  126.277   2.8770  159.852   7.2635  155.361   10.283  164.323   10.261  124.503   4.1297  128.052   4.0066 -3.548996 5.753906 
1 1 1   11   16    3 o  228.378   3.5986  523.362   16.436  517.388   23.184  529.398   23.305  227.065   5.1052  229.690   5.0732 -2.625183 7.197283 
1 1 1   11   16    4 o   73.509   2.8531   54.277   4.1845   57.787   5.8659   50.641   5.9712   75.941   3.8621   71.077   4.2005 4.863594 5.706139 
1 1 1   11   16    5 o  211.775   4.2265  451.057   16.919  451.841   20.787  449.521   29.121  212.217   4.8975  211.334   6.8897 0.8837280 8.453035 
1 1 1   11   16    6 o  154.445   3.5414  230.157   10.485  209.480   12.855  271.242   18.121  144.538   4.4469  164.351   5.5128 -19.81332 7.082758 
1 1 1   11   16    7 o   78.366   3.4020   59.938   5.1733   55.210   6.4644   68.359   8.6275   74.207   4.3557   82.525   5.2272 -8.317863 6.804060 
1 1 1   11   16    8 o  211.064   3.4464  446.903   14.548  442.644   20.498  451.226   20.651  210.051   4.8793  212.079   4.8686 -2.027985 6.892799 
1 1 1   11   16    9 o  165.396   3.1346  274.315   10.367  279.944   14.663  268.688   14.660  167.098   4.3876  163.695   4.4779 3.402557 6.269212 
1 1 1   11   16   10 o  102.093   2.8875  104.304   5.8912   99.757   8.1489  109.283   8.5269   99.766   4.0840  104.421   4.0829 -4.654961 5.774930 
1 1 1   11   16   11 o   50.048   3.3308   25.123   3.3338   24.981   4.6902   25.267   4.7398   49.905   4.6991   50.190   4.7218 -0.2842216 6.661606 
1 1 1   11   16   12 o  176.373   3.9013  314.954   12.979  320.229   15.975  304.711   22.263  178.694   4.4700  174.051   6.3954 4.642776 7.802686 
1 1 1   11   16   13 o   43.227   4.2646   18.314   3.6382   22.018   5.7327   15.816   4.7078   46.791   6.1259   39.664   5.9347 7.127235 8.529169 
1 1 1   11   16   14 o   85.858   2.5673   74.312   4.0132   74.952   4.7841   72.793   7.3723   86.522   2.7647   85.193   4.3269 1.329636 5.134698 
1 1 1   11   16   15 o  108.410   2.5090  117.960   5.0008  118.254   5.9953  117.286   9.0663  108.677   2.7583  108.144   4.1918 0.5338974 5.017913 
1 1 1   11   16   16 o  208.599   2.9852  436.287   11.649  435.969   14.159  436.954   20.493  208.594   3.3939  208.605   4.9120 -0.1115417E-01 5.970417 
1 1 1   11   16   17 o   89.751   2.5237   80.948   4.1280   81.255   4.9184   80.218   7.5925   90.082   2.7300   89.421   4.2454 0.6607819 5.047356 
1 1 1   11   16   18 o  214.885   3.0118  458.685   12.134  450.267   14.718  476.555   21.443  211.958   3.4718  217.813   4.9225 -5.854584 6.023619 
1 1 1   11   16   19 o  115.154   2.4680  131.101   5.2208  128.370   6.2200  137.611   9.6043  113.210   2.7471  117.099   4.1009 -3.888992 4.936035 
1 1 1   11   16   20 o  209.723   3.4715  442.431   14.559  432.500   20.476  452.585   20.705  207.336   4.9378  212.110   4.8808 -4.774338 6.942908 
1 1 1   11   16   21 o   95.482   2.9110   91.539   5.5437   91.040   7.5558   92.121   8.1587   95.216   3.9677   95.748   4.2605 -0.5328217 5.821907 
1 1 1   11   16   22 o   66.980   3.1100   45.285   4.1417   46.933   5.6248   43.334   6.1212   68.340   4.1154   65.621   4.6641 2.718246 6.220089 
1 1 1   11   16   23 o   84.670   4.5387   71.761   7.5468   67.963   9.6825   77.639   12.046   81.944   5.9080   87.395   6.8918 -5.450836 9.077479 
1 1 1   11   16   24 o  138.863   3.7936  190.671   9.6278  184.565   11.403  205.827   17.967  135.379   4.2116  142.346   6.3110 -6.967041 7.587195 
1 1 1   11   16   25 o  115.189   3.5750  129.451   7.6022  122.349   9.0307  146.725   14.084  110.189   4.0978  120.190   5.8592 -10.00079 7.149999 
1 1 1   11   16   26 o   93.941   3.6782   86.623   6.3511   82.419   7.5291   96.992   11.825   90.362   4.1661   97.520   6.0631 -7.158051 7.356450 
1 1 1   11   16   27 o   97.164   3.4774   97.409   6.4172  101.429   8.0158   90.234   10.709  100.237   3.9984   94.091   5.6906 6.146088 6.954873 
1 1 1   11   16   28 o   24.300   4.9885   5.7193   2.6922   3.0041   3.5509   9.3902   4.1289   19.032   7.0420   29.568   7.0677 -10.53619 9.977050 
1 1 1   11   16   29 o   60.592   4.2698   36.679   5.1046   45.380   8.0000   30.703   6.6296   66.497   6.0153   54.686   6.0615 11.81075 8.539661 
1 1 1   11   16   30 o   31.285   5.7786   10.036   3.5655   13.677   5.9902   8.0378   4.4372   35.271   8.5649   27.298   7.7596 7.973680 11.55725 
1 1 1   11   16   31 o   35.706   4.8855   14.138   3.2246   15.582   4.0181   11.527   5.4046   39.026   5.1480   32.385   8.3050 6.641644 9.771089 
1 1 1   11   16   32 f   24.469   5.1155   6.3870   2.7641   8.2379   3.8245   4.3631   3.9993   27.557   6.9387   21.380   7.5187 6.176695 10.23109 
1 1 1   11   16   33 o   43.713   4.0627   19.612   3.5293   18.146   4.6803   21.544   5.3736   41.880   5.5878   45.546   5.8991 -3.665886 8.125499 
1 1 1   11   16   34 o   62.338   3.7806   41.718   4.4865   46.582   5.7708   34.288   7.1332   67.488   4.2754   57.189   6.2365 10.29895 7.561286 
1 1 1   11   16   35 o   22.322   4.6971   4.2246   2.7655  -1.0862   3.8358   9.9733   3.9908   14.568   6.4876   30.077   6.7942 -15.50880 9.394167 
1 1 1   11   16   36 o   29.265   5.6795   8.8984   3.4114   13.828   5.6720   6.1049   4.2700   34.769   8.2666   23.761   7.7903 11.00823 11.35891 
1 1 1   11   16   37 o   17.781   4.7772   1.4429   2.7869   5.3315   3.6598  -3.9237   4.2994   22.218   7.2120   13.345   6.2668 8.872644 9.554354 
1 1 1   11   16   38 o   50.078   5.0560   26.378   5.0639   26.378   5.0639  ?   ?    50.078   5.0560  ?   ?       ?      ? 
1 1 1   11   16   39 o   22.586   8.5527   5.1820   5.3068   5.1820   5.3068  ?   ?    22.586   8.5527  ?   ?       ?      ? 
1 1 1   11   16   40 o   33.615   8.9863   14.001   6.1599   14.001   6.1599  ?   ?    33.615   8.9863  ?   ?       ?      ? 
1 1 1   11   16   41 o   20.672   5.5685   4.0019   3.3748   0.9900   5.0815   6.3788   4.5142   17.893   7.7378   23.451   8.0100 -5.558609 11.13707 
1 1 1   11   16   42 o   21.187   5.1922   5.0971   2.7824   6.5188   3.6251   3.0589   4.3406   23.485   7.1099   18.890   7.5686 4.595280 10.38433 
1 1 1   11   16   43 o   38.544   4.6152   17.003   3.4280   16.401   4.4759   17.857   5.3315   38.370   5.8326   38.718   7.1540 -0.3481064 9.230315 
1 1 1   11   16   44 o   20.549   4.9496   4.5242   2.5524   2.2743   3.4376   7.2886   3.8104   16.708   6.7184   24.391   7.2704 -7.683216 9.899253 
1 1 1   11   16   45 o   15.643   5.0491  -0.3919   3.2350  -2.2495   6.2697   0.2821   3.7765   16.447   7.6931   14.839   6.5413 1.608221 10.09813 
1 1 1   11   16   46 o   40.312   5.4779   18.870   4.3405   36.488   7.2656   9.0925   5.4125   55.251   6.5750   25.373   8.7636 29.87827 10.95590 
1 1 1   11   16   47 o   41.489   4.9566   19.431   4.1129   19.431   4.1129  ?   ?    41.489   4.9566  ?   ?       ?      ? 
1 1 1   11   16   48 o   23.071   5.2955   7.1598   2.7620   6.9241   3.5601   7.5161   4.3773   22.916   7.0679   23.226   7.8876 -0.3094215 10.59102 
1 1 1   11   17    0 o  256.389   3.8330  659.558   27.768  659.558   27.768  659.558   27.768  256.389   5.4206  256.389   5.4206 -0.000000 0.000000 
1 1 1   11   17    1 o   75.122   2.9992   56.740   4.4900   61.792   6.3177   51.583   6.3825   78.521   4.0229   71.724   4.4494 6.796898 5.998412 
1 1 1   11   17    2 o  128.249   2.9339  164.804   7.5239  161.220   10.523  168.552   10.762  126.823   4.1489  129.674   4.1495 -2.851570 5.867793 
1 1 1   11   17    3 o  110.242   2.8672  121.807   6.3218  122.305   8.9472  121.310   8.9334  110.468   4.0497  110.016   4.0600 0.4512482 5.734463 
1 1 1   11   17    4 o  108.092   2.8421  117.149   6.1413  120.433   8.6473  113.807   8.7235  109.626   3.9440  106.558   4.0933 3.067169 5.684238 
1 1 1   11   17    5 o  116.000   2.8693  134.950   6.6523  139.427   9.3562  130.373   9.4601  117.953   3.9661  114.047   4.1474 3.905708 5.738549 
1 1 1   11   17    6 o  199.506   3.3792  399.232   13.481  388.193   18.977  410.479   19.153  196.716   4.8233  202.296   4.7340 -5.579636 6.758353 
1 1 1   11   17    7 o   27.503   4.4538   7.8958   2.4162   9.8243   3.4730   6.0868   3.3637   30.770   5.8545   24.235   6.7135 6.535027 8.907674 
1 1 1   11   17    8 o   77.714   2.9332   60.315   4.5498   55.531   6.2369   65.756   6.6519   74.431   4.1897   80.997   4.1062 -6.566551 5.866434 
1 1 1   11   17    9 o  114.040   2.9188  130.221   6.6536  124.745   9.2498  136.092   9.5779  111.557   4.1458  116.523   4.1099 -4.966064 5.837686 
1 1 1   11   17   10 o  221.573   3.5264  492.756   15.624  504.920   22.096  480.595   22.094  224.318   4.9253  218.829   5.0482 5.488998 7.052855 
1 1 1   11   17   11 o  192.990   3.0448  373.070   11.518  371.443   14.864  375.517   18.223  192.515   3.8604  193.464   4.7097 -0.9485474 6.089643 
1 1 1   11   17   12 o  208.757   3.1713  435.488   12.962  429.150   16.649  445.242   20.654  206.899   4.0235  210.614   4.9032 -3.715134 6.342648 
1 1 1   11   17   13 o  219.101   4.9956  484.009   21.885  473.538   31.033  494.368   30.868  216.720   7.1598  221.483   6.9685 -4.762909 9.991130 
1 1 1   11   17   14 f  163.179   3.1460  267.128   10.267  265.227   14.434  269.074   14.607  162.592   4.4386  163.765   4.4596 -1.172363 6.291965 
1 1 1   11   17   15 o  194.560   2.9082  380.055   10.568  380.791   12.836  378.506   18.621  194.955   3.2921  194.165   4.7951 0.7901306 5.816404 
1 1 1   11   17   16 o  127.548   2.5345  159.433   6.0223  153.458   7.2309  172.963   10.881  123.783   2.9208  131.313   4.1430 -7.529938 5.069092 
1 1 1   11   17   17 f  117.144   2.4891  136.536   5.3820  134.949   6.4500  140.173   9.7657  116.083   2.7782  118.205   4.1308 -2.121780 4.978139 
1 1 1   11   17   18 o  196.463   2.8858  382.465   10.616  373.731   12.847  401.270   18.851  193.090   3.3266  199.836   4.7165 -6.746292 5.771630 
1 1 1   11   17   19 o  116.340   2.5067  135.403   5.3588  134.833   6.4113  136.723   9.7611  116.006   2.7634  116.673   4.1831 -0.6661758 5.013442 
1 1 1   11   17   20 o  119.616   2.3929  142.127   5.5265  138.354   6.9186  148.778   9.1863  117.489   2.9444  121.744   3.7728 -4.255585 4.785728 
1 1 1   11   17   21 o   48.115   3.4476   23.043   3.2963   21.001   4.3698   25.740   5.0212   45.676   4.7834   50.554   4.9661 -4.878181 6.895179 
1 1 1   11   17   22 o  133.970   3.8644  178.103   9.4469  173.628   11.193  189.189   17.615  131.361   4.2602  136.579   6.4487 -5.217682 7.728863 
1 1 1   11   17   23 o   54.245   6.0093   31.070   6.1025   32.246   7.7419   29.141   9.9171   56.266   6.8797   52.225   9.8548 4.041191 12.01863 
1 1 1   11   17   24 o   45.483   5.8448   17.989   3.8177   16.423   4.1103   27.827   10.303   40.294   5.1004   50.672   10.518 -10.37811 11.68957 
1 1 1   11   17   25 o   67.723   4.4681   49.497   4.9332   51.729   5.6289   42.104   10.244   71.632   3.9291   63.814   8.0261 7.818508 8.936232 
1 1 1   11   17   26 o   22.023   4.5840   4.9081   2.3698   7.6859   3.2291   1.6657   3.4888   26.911   6.1339   17.135   6.8138 9.776222 9.168038 
1 1 1   11   17   27 o  162.090   3.1368  266.016   10.166  256.821   14.229  275.602   14.529  159.215   4.4685  164.965   4.4036 -5.749802 6.273636 
1 1 1   11   17   28 o   34.389   5.3362   12.732   3.5460   12.892   5.3788   12.609   4.7159   34.482   7.9557   34.296   7.1137 0.1862526 10.67234 
1 1 1   11   17   29 o   71.245   4.3766   53.420   6.0804   45.149   9.1933   59.851   8.1068   65.958   6.9691   76.533   5.2963 -10.57465 8.753225 
1 1 1   11   17   30 o   54.488   4.4675   30.364   4.7996   32.723   7.5491   28.764   6.2182   56.124   6.7254   52.852   5.8826 3.271839 8.935088 
1 1 1   11   17   31 o  100.377   3.6256  105.291   6.8828  110.345   8.5820   96.179   11.523  104.242   4.1164   96.513   5.9696 7.728912 7.251236 
1 1 1   11   17   32 o   67.473   3.6383   45.312   4.7833   40.772   6.0064   53.182   7.9089   63.126   4.7575   71.820   5.5061 -8.694237 7.276694 
1 1 1   11   17   33 o   47.140   3.8665   22.972   3.5789   22.716   4.6331   23.350   5.6357   46.970   4.9320   47.310   5.9561 -0.3405151 7.733045 
1 1 1   11   17   34 o   47.725   4.0183   23.407   3.8054   20.708   5.0211   27.049   5.8329   44.559   5.6342   50.891   5.7308 -6.331921 8.036536 
1 1 1   11   17   35 o   44.247   4.5470   22.355   3.6187   29.091   4.8694   14.047   5.4083   53.143   4.5814   35.351   7.8556 17.79157 9.093949 
1 1 1   11   17   36 o   69.209   4.3670   50.742   6.0237   56.959   8.8309   45.332   8.2376   73.254   6.0276   65.163   6.3208 8.090668 8.734061 
1 1 1   11   17   37 o   49.253   4.9401   26.746   4.7962   23.714   7.0926   29.301   6.5104   46.230   7.6709   52.276   6.2269 -6.046001 9.880122 
1 1 1   11   17   38 o   33.307   5.7142   13.394   4.0626   7.6869   6.0006   18.224   5.5202   25.906   9.1997   40.708   6.7803 -14.80131 11.42832 
1 1 1   11   17   39 o   31.188   9.9361   12.299   6.9704   12.299   6.9704  ?   ?    31.188   9.9361  ?   ?       ?      ? 
1 1 1   11   17   40 o   56.301   4.9204   33.739   5.5405   33.739   5.5405  ?   ?    56.301   4.9204  ?   ?       ?      ? 
1 1 1   11   17   41 o   61.436   4.6133   39.967   5.6685   39.967   5.6685  ?   ?    61.436   4.6133  ?   ?       ?      ? 
1 1 1   11   17   42 o   21.095   7.0948   5.1365   3.5416   5.1365   3.5416  ?   ?    21.095   7.0948  ?   ?       ?      ? 
1 1 1   11   17   43 o   28.201   5.6261   9.3977   3.3661   6.2119   4.2992   14.444   5.4109   22.612   7.8104   33.790   8.0999 -11.17734 11.25214 
1 1 1   11   17   44 o   22.178   5.7557   5.2596   3.1667   8.5862   5.6831   3.7616   3.8136   25.424   8.9606   18.932   7.2265 6.491272 11.51148 
1 1 1   11   17   45 o   16.365   5.0877   1.1072   2.8176   1.8553   5.7451   0.8702   3.2332   18.273   8.0599   14.458   6.2109 3.814941 10.17534 
1 1 1   11   17   46 o   19.318   6.7630   4.4451   3.2326   4.4451   3.2326  ?   ?    19.318   6.7630  ?   ?       ?      ? 
1 1 1   11   17   47 o   21.525   5.9626   3.8505   3.9513   13.186   6.6808  -1.1718   4.9002   28.219   9.7374   14.831   6.8843 13.38833 11.92520 
1 1 1   11   17   48 o   29.625   5.2444   11.990   3.0703   12.482   3.9198   11.209   4.9386   31.529   6.4388   27.721   8.2799 3.808218 10.48880 
1 1 1   11   18    0 o  142.761   3.0137  204.600   12.145  204.600   12.145  204.600   12.145  142.761   4.2620  142.761   4.2620 -0.000000 0.000000 
1 1 1   11   18    1 o  153.881   3.0468  237.473   9.3734  231.465   13.308  243.388   13.204  151.943   4.3794  155.820   4.2370 -3.876831 6.093571 
1 1 1   11   18    2 o   50.690   3.2766   25.705   3.3177   24.292   4.5626   27.290   4.8329   49.216   4.6353   52.164   4.6324 -2.948689 6.553224 
1 1 1   11   18    3 o   69.938   2.8610   49.005   4.0003   50.957   5.7100   47.123   5.6061   71.307   4.0039   68.569   4.0879 2.737946 5.722068 
1 1 1   11   18    4 o  123.095   2.9108  151.846   7.1622  145.043   10.053  158.859   10.207  120.291   4.1786  125.899   4.0534 -5.607826 5.821622 
1 1 1   11   18    5 o  166.983   3.1398  279.502   10.477  263.925   14.676  295.688   14.961  162.232   4.5233  171.734   4.3557 -9.502213 6.279535 
1 1 1   11   18    6 o  146.209   3.0202  214.366   8.8202  200.486   12.399  228.588   12.550  141.406   4.3840  151.012   4.1553 -9.605484 6.040374 
1 1 1   11   18    7 o  164.604   3.1480  271.621   10.361  263.802   14.530  279.709   14.779  162.192   4.4792  167.016   4.4245 -4.824097 6.295936 
1 1 1   11   18    8 o  330.562   4.5657  1099.32   30.181  1077.99   42.614  1120.79   42.752  327.329   6.5094  333.795   6.4039 -6.466248 9.131428 
1 1 1   11   18    9 o  505.501   6.5173  2587.84   65.890  2590.04   93.164  2585.63   93.201  505.721   9.2110  505.281   9.2227 0.4391785 13.03462 
1 1 1   11   18   10 o  118.530   2.7253  141.598   6.3190  144.733   8.1785  136.955   9.9533  120.197   3.4021  116.863   4.2585 3.333710 5.450645 
1 1 1   11   18   11 o  106.244   2.8922  113.186   6.1442  113.443   8.6029  112.917   8.7782  106.371   4.0438  106.118   4.1361 0.2533798 5.784432 
1 1 1   11   18   12 o  172.260   2.9357  298.404   9.8955  301.677   12.777  293.500   15.642  173.496   3.6823  171.025   4.5731 2.470398 5.871324 
1 1 1   11   18   13 o  160.525   3.4890  253.268   9.8962  247.282   11.487  270.503   19.491  157.073   3.6566  163.977   5.9432 -6.904037 6.977962 
1 1 1   11   18   14 o  170.133   3.8752  289.476   12.549  295.912   21.424  286.115   15.483  171.430   6.2486  168.835   4.5852 2.594238 7.750413 
1 1 1   11   18   15 o   89.012   3.0049   79.683   5.3356   83.288   7.4010   75.781   7.6994   91.126   4.0608   86.898   4.4301 4.227951 6.009706 
1 1 1   11   18   16 o  172.491   2.9511  300.069   9.8925  305.229   12.641  291.916   15.890  174.486   3.6224  170.497   4.6598 3.989471 5.902185 
1 1 1   11   18   17 o  120.437   2.5694  145.520   5.7135  145.580   6.8693  145.387   10.292  120.546   2.8492  120.328   4.2766 0.2181854 5.138813 
1 1 1   11   18   18 o   80.789   2.4773   62.580   3.6886   58.443   4.3652   72.911   6.8975   76.368   2.8580   85.210   4.0473 -8.841789 4.954688 
1 1 1   11   18   19 o  110.286   2.4794  119.892   4.9941  116.904   5.9191  127.275   9.3040  108.014   2.7400  112.559   4.1330 -4.545151 4.958727 
1 1 1   11   18   20 o  126.584   2.5352  158.952   5.9017  156.124   7.0425  165.621   10.816  124.805   2.8214  128.363   4.2130 -3.557610 5.070469 
1 1 1   11   18   21 o  120.212   3.9461  150.106   8.5579  155.989   10.230  136.389   15.620  124.536   4.1072  115.887   6.7393 8.648727 7.892215 
1 1 1   11   18   22 o  117.642   4.5072  138.432   10.465  128.127   13.550  153.665   16.474  112.398   6.0276  122.887   6.7028 -10.48927 9.014392 
1 1 1   11   18   23 o  125.856   3.8066  155.387   8.6486  149.098   10.138  172.197   16.575  121.643   4.1672  130.070   6.3716 -8.427063 7.613294 
1 1 1   11   18   24 o   30.799   6.6327   8.6490   3.1440   8.3906   3.3173   10.931   9.8579   28.169   6.0618   33.428   11.799 -5.258961 13.26542 
1 1 1   11   18   25 o   76.784   2.9559   59.186   4.5217   52.574   6.1505   66.963   6.6704   72.131   4.2634   81.438   4.0954 -9.307152 5.911776 
1 1 1   11   18   26 o   14.879   4.2256   0.3205   2.0627  -1.7783   2.8104   2.7710   3.0368   11.775   5.3666   17.983   6.5287 -6.208212 8.451251 
1 1 1   11   18   27 o   74.216   4.1012   59.030   5.5677   49.367   9.6525   63.848   6.8158   69.054   6.9892   79.378   4.2933 -10.32428 8.202477 
1 1 1   11   18   28 o   21.939   5.4616   4.4390   3.2010  -0.3102   5.6113   6.7298   3.8973   18.724   8.1148   25.153   7.3122 -6.428852 10.92329 
1 1 1   11   18   29 o   20.416   5.0131   1.6365   2.7833   8.2572   4.7101  -1.9156   3.4500   27.649   8.0389   13.183   5.9916 14.46613 10.02612 
1 1 1   11   18   30 o   86.833   3.3788   76.334   5.6115   74.898   6.9560   79.009   9.4960   85.918   4.0481   87.748   5.4110 -1.830116 6.757632 
1 1 1   11   18   31 o   21.733   5.3223   4.6412   2.8532   5.6030   3.7014   3.2329   4.4789   23.077   7.2248   20.388   7.8172 2.688719 10.64458 
1 1 1   11   18   32 o   36.714   4.6764   14.681   3.2970   17.077   4.4995   11.904   4.8449   40.596   5.5418   32.832   7.5340 7.764397 9.352722 
1 1 1   11   18   33 o   64.699   3.6888   43.726   4.6480   45.335   6.0045   41.321   7.3417   66.470   4.5167   62.927   5.8335 3.542847 7.377663 
1 1 1   11   18   34 o   49.087   4.5462   24.608   4.3778   32.373   6.9252   19.440   5.6498   55.384   6.2520   42.789   6.6019 12.59484 9.092483 
1 1 1   11   18   35 o   26.518   6.0260   7.1861   3.7343   11.648   5.8297   4.0812   4.8629   31.615   8.8647   21.421   8.1651 10.19425 12.05202 
1 1 1   11   18   36 o   31.213   5.4768   12.746   4.0455   0.9714   7.2892   17.987   4.8632   21.236   9.2267   41.190   5.9033 -19.95468 10.95356 
1 1 1   11   18   37 o   85.385   3.5779   75.552   5.9430   71.724   7.5003   82.010   9.7421   82.958   4.5206   87.813   5.5471 -4.855377 7.155808 
1 1 1   11   18   38 o   20.949   5.2741   4.5804   2.7873   5.2316   4.0587   3.9991   3.8345   21.906   7.5866   19.991   7.3285 1.915367 10.54815 
1 1 1   11   18   39 o   29.786   4.8591   10.288   3.0706   15.337   4.3407   5.2309   4.3443   37.646   5.7652   21.926   7.8235 15.71997 9.718248 
1 1 1   11   18   40 o   48.865   5.3809   25.720   5.2588   25.720   5.2588  ?   ?    48.865   5.3809  ?   ?       ?      ? 
1 1 1   11   18   41 o   21.828   8.2621   5.1842   4.9503   5.1842   4.9503  ?   ?    21.828   8.2621  ?   ?       ?      ? 
1 1 1   11   18   42 o   22.757   7.3927   6.2309   3.8452   6.2309   3.8452  ?   ?    22.757   7.3927  ?   ?       ?      ? 
1 1 1   11   18   43 o   16.027   6.5609   1.8197   3.3501   1.8197   3.3501  ?   ?    16.027   6.5609  ?   ?       ?      ? 
1 1 1   11   18   44 o   30.497   9.6399   13.485   6.5705   13.485   6.5705  ?   ?    30.497   9.6399  ?   ?       ?      ? 
1 1 1   11   18   45 o   11.694   5.8051  -9.5426   5.1805  -9.5426   5.1805  ?   ?    11.694   5.8051  ?   ?       ?      ? 
1 1 1   11   18   46 o   16.884   4.8629   2.7134   2.5220   2.5404   3.1939   2.9999   4.1101   16.220   6.4950   17.548   7.2392 -1.328730 9.725825 
1 1 1   11   18   47 o   23.521   5.4993   7.5874   3.0106   6.6220   4.0988   8.7183   4.4364   22.094   7.6267   24.948   7.9248 -2.854288 10.99854 
1 1 1   11   19    0 o  107.227   2.8867  115.608   8.7271  115.608   8.7271  115.608   8.7271  107.227   4.0823  107.227   4.0823 -0.000000 0.000000 
1 1 1   11   19    1 o   79.211   2.8674   62.893   4.5419   61.527   6.4168   64.265   6.4296   78.347   4.0951   80.076   4.0147 -1.728050 5.734772 
1 1 1   11   19    2 o  125.284   2.9084  157.339   7.2869  159.544   10.310  155.139   10.300  126.163   4.0860  124.405   4.1399 1.757408 5.816718 
1 1 1   11   19    3 o  229.989   3.6588  530.996   16.825  516.229   23.745  545.888   23.845  226.767   5.2355  233.211   5.1123 -6.444321 7.317539 
1 1 1   11   19    4 o  134.086   2.9912  180.349   8.0171  186.128   11.291  174.474   11.385  136.260   4.1432  131.912   4.3155 4.348480 5.982440 
1 1 1   11   19    5 o  178.124   3.2392  318.423   11.523  297.497   16.226  339.718   16.368  172.201   4.7112  184.048   4.4468 -11.84671 6.478403 
1 1 1   11   19    6 o  371.235   5.0286  1388.89   37.322  1344.85   52.736  1433.08   52.827  365.296   7.2183  377.174   7.0030 -11.87869 10.05716 
1 1 1   11   19    7 f  152.687   3.0703  233.847   9.3728  235.511   13.120  232.113   13.395  153.247   4.2806  152.126   4.4026 1.121658 6.140512 
1 1 1   11   19    8 o   54.571   3.3271   29.825   3.6271   27.964   5.0142   31.867   5.2529   52.787   4.7495   56.354   4.6606 -3.567116 6.654270 
1 1 1   11   19    9 o  130.044   2.7755  168.987   7.0539  167.001   9.0346  172.087   11.289  129.102   3.4990  130.986   4.3094 -1.884445 5.551023 
1 1 1   11   19   10 o   28.835   4.8253   8.7329   2.7107   8.5089   4.2251   8.8896   3.5339   28.507   7.3616   29.163   6.2403 -0.6557808 9.650585 
1 1 1   11   19   11 o   24.199   5.0516   5.6227   2.5751   4.2975   3.2567   7.8334   4.2064   20.984   6.8024   27.414   7.4700 -6.430050 10.10319 
1 1 1   11   19   12 o   86.123   2.7130   72.629   4.5713   66.626   5.7939   82.528   7.4400   81.534   3.5531   90.711   4.1009 -9.176880 5.426038 
1 1 1   11   19   13 o   74.312   3.3016   53.848   4.4446   51.811   5.2230   59.197   8.4621   71.894   3.6324   76.730   5.5142 -4.835533 6.603113 
1 1 1   11   19   14 o  153.120   3.8534  245.107   10.953  264.067   13.526  208.988   18.669  162.239   4.1685  144.001   6.4821 18.23741 7.706749 
1 1 1   11   19   15 o  242.763   3.7989  592.847   18.440  574.337   25.969  611.672   26.188  238.924   5.4345  246.601   5.3098 -7.677246 7.597883 
1 1 1   11   19   16 o  110.421   2.9645  122.338   6.5424  116.161   9.1194  128.888   9.3914  107.547   4.2397  113.296   4.1446 -5.749290 5.929040 
1 1 1   11   19   17 o   81.890   2.8371   68.095   4.4010   69.787   5.4525   64.931   7.4550   83.423   3.2680   80.356   4.6387 3.066994 5.674285 
1 1 1   11   19   18 o  143.012   2.7708  204.426   7.7246  201.206   9.8400  209.596   12.470  141.615   3.4742  144.409   4.3174 -2.793610 5.541698 
1 1 1   11   19   19 o  177.197   2.9212  313.131   10.114  304.494   12.904  326.888   16.285  174.141   3.7050  180.253   4.5173 -6.111191 5.842336 
1 1 1   11   19   20 o  124.221   2.6620  159.073   6.0272  165.317   7.2527  145.136   10.836  128.397   2.8243  120.045   4.5132 8.351616 5.324054 
1 1 1   11   19   21 o   49.476   4.8649   25.652   2.9156   25.759   3.0990   24.830   8.6026   50.660   3.0587   48.292   9.2365 2.367672 9.729792 
1 1 1   11   19   22 o  215.750   5.1660  475.925   22.278  461.660   30.863  491.443   32.190  212.406   7.2652  219.094   7.3463 -6.688492 10.33199 
1 1 1   11   19   23 o   68.145   4.1564   41.657   4.7106   37.740   5.2462   57.952   10.701   61.143   4.2902   75.147   7.1203 -14.00451 8.312887 
1 1 1   11   19   24 o   57.052   3.1375   32.973   3.5589   33.467   4.8019   32.370   5.3012   57.564   4.1709   56.539   4.6881 1.025242 6.274927 
1 1 1   11   19   25 o   59.451   3.0918   35.772   3.6679   35.812   5.0231   35.727   5.3684   59.510   4.2204   59.392   4.5195 0.1189537 6.183672 
1 1 1   11   19   26 o   60.731   4.2173   39.566   4.5940   33.619   8.2734   42.217   5.5238   56.911   7.2688   64.551   4.2786 -7.640118 8.434550 
1 1 1   11   19   27 o   29.137   5.0659   7.7993   2.9931   15.020   5.1349   4.0834   3.6836   37.504   7.1037   20.769   7.2243 16.73503 10.13177 
1 1 1   11   19   28 o  105.279   4.1384  113.921   8.6851  115.261   12.842  112.791   11.791  105.736   6.0725  104.821   5.6242 0.9154663 8.276847 
1 1 1   11   19   29 o   62.441   3.5722   39.979   4.3092   40.325   5.4501   39.401   7.0383   62.986   4.3264   61.897   5.6855 1.089203 7.144454 
1 1 1   11   19   30 o   48.161   4.0451   24.345   3.8189   27.253   5.1443   20.775   5.6996   51.598   4.9850   44.724   6.3719 6.873463 8.090235 
1 1 1   11   19   31 o   90.376   4.1241   84.881   7.4241   83.654   10.951   85.925   10.099   89.609   6.1104   91.143   5.5404 -1.534271 8.248166 
1 1 1   11   19   32 o   48.886   4.7177   25.069   4.5320   26.041   7.1508   24.418   5.8588   49.449   7.2304   48.324   6.0621 1.125965 9.435471 
1 1 1   11   19   33 o   67.831   4.3850   48.386   5.9386   50.468   8.7140   46.579   8.1148   69.133   6.3023   66.528   6.0988 2.604919 8.770074 
1 1 1   11   19   34 o   39.065   4.7874   17.589   3.4634   25.348   4.8227   9.3251   4.9769   49.470   4.8743   28.659   8.2412 20.81140 9.574740 
1 1 1   11   19   35 o   36.079   4.8632   14.618   3.3841   18.514   4.7152   10.479   4.8598   41.920   5.6239   30.238   7.9357 11.68228 9.726482 
1 1 1   11   19   36 o   40.558   4.5881   17.835   3.5907   14.371   4.8661   21.976   5.3202   35.734   7.0600   45.382   5.8616 -9.647408 9.176133 
1 1 1   11   19   37 o   15.929   4.7973  -0.5164   2.9474  -4.6425   4.3026   3.1319   4.0458   12.800   6.1047   19.058   7.4020 -6.257925 9.594629 
1 1 1   11   19   38 o   16.237   6.8764   0.9337   3.8659   0.9337   3.8659  ?   ?    16.237   6.8764  ?   ?       ?      ? 
1 1 1   11   19   39 o   20.756   5.2177   4.4610   2.7741   6.3374   4.0747   2.8399   3.7873   23.330   7.6101   18.182   7.1404 5.148809 10.43545 
1 1 1   11   19   40 o   13.686   6.3222  -2.2544   4.0690  -2.2544   4.0690  ?   ?    13.686   6.3222  ?   ?       ?      ? 
1 1 1   11   19   41 o   21.964   8.2422   5.4433   4.8985   5.4433   4.8985  ?   ?    21.964   8.2422  ?   ?       ?      ? 
1 1 1   11   19   42 o   39.873   5.7410   17.737   4.5782   17.737   4.5782  ?   ?    39.873   5.7410  ?   ?       ?      ? 
1 1 1   11   19   43 o   22.122   8.8251   5.5874   5.8698   5.5874   5.8698  ?   ?    22.122   8.8251  ?   ?       ?      ? 
1 1 1   11   19   44 o   21.228   8.7405   5.2543   5.9803   5.2543   5.9803  ?   ?    21.228   8.7405  ?   ?       ?      ? 
1 1 1   11   19   45 o   19.798   6.9772   4.7231   3.4456   4.7231   3.4456  ?   ?    19.798   6.9772  ?   ?       ?      ? 
1 1 1   11   19   46 o   31.209   5.7343   10.645   3.5693   24.630   6.9229   5.5816   4.1657   41.846   8.5673   20.572   7.6242 21.27402 11.46851 
1 1 1   11   19   47 o   16.048   4.7120   0.9537   2.7145  -2.5140   3.6457   5.2682   4.0666   12.049   5.6901   20.048   7.5124 -7.998756 9.424068 
1 1 1   11   20    0 o   46.608   3.6349   22.549   4.6902   22.549   4.6902   22.549   4.6902   46.608   5.1405   46.608   5.1405 -0.000000 0.000000 
1 1 1   11   20    1 o  133.850   2.9850  180.018   7.9724  192.385   11.207  167.348   11.343  138.528   4.0451  129.171   4.3908 9.356781 5.970074 
1 1 1   11   20    2 o  188.449   3.2930  356.327   12.411  358.738   17.554  353.917   17.550  189.088   4.6419  187.809   4.6722 1.278931 6.586088 
1 1 1   11   20    3 o  104.888   2.9731  110.228   6.2334  107.733   8.6402  112.936   9.0017  103.654   4.1678  106.123   4.2412 -2.468422 5.946263 
1 1 1   11   20    4 o  149.846   3.0634  225.217   9.1801  226.806   12.941  223.608   13.025  150.381   4.3027  149.311   4.3616 1.069763 6.126756 
1 1 1   11   20    5 o   82.296   3.0532   68.005   5.0161   63.187   7.0884   72.838   7.0992   79.364   4.4658   85.227   4.1649 -5.862984 6.106490 
1 1 1   11   20    6 o  121.651   2.9561  148.436   7.1908  150.968   10.134  145.868   10.205  122.700   4.1295  120.602   4.2310 2.098457 5.912198 
1 1 1   11   20    7 o  177.541   2.9457  314.564   10.275  308.109   13.276  324.207   16.227  175.324   3.7862  179.758   4.5136 -4.433090 5.891337 
1 1 1   11   20    8 o  184.226   3.0110  338.320   10.897  329.630   14.059  351.397   17.247  181.329   3.8766  187.123   4.6084 -5.794342 6.022083 
1 1 1   11   20    9 f  168.676   2.9643  285.270   9.7946  284.853   12.633  285.897   15.509  168.572   3.7470  168.779   4.5943 -0.2062531 5.928577 
1 1 1   11   20   10 o  180.599   2.9607  325.727   10.499  319.788   13.552  334.642   16.603  178.599   3.7939  182.599   4.5464 -3.999985 5.921417 
1 1 1   11   20   11 o   63.155   3.0672   40.706   3.7255   42.754   4.7339   37.376   6.0382   65.309   3.6242   61.001   4.9492 4.307720 6.134342 
1 1 1   11   20   12 o  102.539   2.7381  106.032   5.4922  108.444   7.1098  102.464   8.6484  104.024   3.4174  101.053   4.2791 2.970642 5.476287 
1 1 1   11   20   13 o   79.993   2.8886   64.984   4.4672   67.477   5.6973   61.006   7.1976   82.045   3.4720   77.940   4.6174 4.105042 5.777132 
1 1 1   11   20   14 o  218.665   4.3067  479.777   17.857  474.661   21.950  489.790   30.708  217.236   5.0521  220.094   6.9761 -2.858398 8.613379 
1 1 1   11   20   15 o  136.046   3.6575  188.848   9.3827  194.223   11.584  178.593   16.000  139.060   4.1650  133.033   6.0134 6.026917 7.314920 
1 1 1   11   20   16 o  178.747   3.2679  321.331   11.682  324.838   16.491  317.798   16.550  179.733   4.5877  177.760   4.6551 1.973022 6.535849 
1 1 1   11   20   17 o   97.104   3.0315   94.909   5.8764   97.445   8.1343   92.141   8.4987   98.480   4.1299   95.727   4.4390 2.752708 6.063075 
1 1 1   11   20   18 o   44.334   3.3310   19.876   2.8230   20.086   3.5207   19.497   4.7245   44.709   3.9373   43.958   5.3739 0.7510986 6.661901 
1 1 1   11   20   19 o   56.039   4.3808   30.850   3.4374   30.461   3.7042   33.262   9.2232   55.078   3.3627   57.000   8.0906 -1.921234 8.761609 
1 1 1   11   20   20 o   23.133   5.4854   3.8464   1.4976   3.7441   1.5293   6.2372   7.3940   18.915   4.1554   27.350   10.153 -8.434893 10.97077 
1 1 1   11   20   21 o   17.535   5.0879   1.6727   1.1726   1.6988   1.1890   0.7452   7.0818   13.051   4.0966   22.018   9.3147 -8.966275 10.17571 
1 1 1   11   20   22 o  114.865   3.2664  128.064   5.4315  125.744   5.8865  141.354   14.089  111.933   2.6295  117.796   5.9802 -5.862869 6.532718 
1 1 1   11   20   23 o   66.549   3.0976   44.754   4.1053   44.530   5.5491   45.025   6.1015   66.398   4.1787   66.701   4.5738 -0.3028641 6.195269 
1 1 1   11   20   24 o  143.134   3.8293  209.236   10.390  206.749   17.714  210.540   12.829  142.063   6.2345  144.206   4.4482 -2.143234 7.658656 
1 1 1   11   20   25 o   98.061   3.6959   95.839   6.8535  104.830   12.028   91.516   8.3398  101.112   5.9478   95.010   4.3889 6.101868 7.391803 
1 1 1   11   20   26 o   79.187   3.7168   64.607   5.6015   61.827   9.3876   66.144   6.9804   77.596   6.0490   80.778   4.3207 -3.181900 7.433683 
1 1 1   11   20   27 f   18.691   4.9353   2.8642   2.4856   2.0563   3.8418   3.4458   3.2599   18.117   7.1672   19.265   6.7868 -1.148161 9.870689 
1 1 1   11   20   28 o  105.982   4.0175  115.491   8.5139  115.056   12.152  115.911   11.932  105.753   5.7456  106.211   5.6170 -0.4580612 8.035076 
1 1 1   11   20   29 o   59.621   4.2270   37.368   4.9013   27.755   6.9505   46.877   6.9125   51.598   6.7353   67.645   5.1094 -16.04683 8.454008 
1 1 1   11   20   30 o   56.737   4.3952   33.465   4.9828   35.363   7.2169   31.735   6.8880   58.281   6.1914   55.193   6.2399 3.087524 8.790322 
1 1 1   11   20   31 o   31.279   5.0225   10.659   3.0686   9.3423   4.1415   12.262   4.5693   29.110   7.1547   33.449   7.0507 -4.338705 10.04504 
1 1 1   11   20   32 o   63.158   3.7771   40.996   4.6333   39.585   5.8493   43.373   7.5909   61.977   4.7189   64.340   5.8990 -2.363152 7.554247 
1 1 1   11   20   33 o   79.476   3.5537   65.100   5.5013   63.887   7.0024   67.056   8.8919   78.819   4.4421   80.133   5.5482 -1.314781 7.107371 
1 1 1   11   20   34 o   26.127   5.4728   7.8226   3.1579   5.5077   4.8111   9.5748   4.1857   23.110   8.2344   29.144   7.2112 -6.033701 10.94565 
1 1 1   11   20   35 o   35.264   5.1218   13.483   3.5440   10.275   4.6640   17.866   5.4517   29.902   7.7404   40.627   6.7095 -10.72505 10.24359 
1 1 1   11   20   36 o   57.177   3.9015   35.185   4.3789   37.265   5.7941   32.415   6.6866   59.558   4.8643   54.796   6.1014 4.761650 7.803082 
1 1 1   11   20   37 o   20.798   7.6996   4.3525   4.2462   4.3525   4.2462  ?   ?    20.798   7.6996  ?   ?       ?      ? 
1 1 1   11   20   38 o   80.193   3.8022   69.815   5.8714   72.104   7.4665   66.107   9.5044   82.761   4.5109   77.625   6.1220 5.135567 7.604379 
1 1 1   11   20   39 o   41.820   5.8512   19.101   4.8940   19.101   4.8940  ?   ?    41.820   5.8512  ?   ?       ?      ? 
1 1 1   11   20   40 o   27.082   7.4929   8.8962   4.1928   8.8962   4.1928  ?   ?    27.082   7.4929  ?   ?       ?      ? 
1 1 1   11   20   41 o   22.121   5.6259   5.7129   3.1335   6.2945   4.9566   5.3257   4.0441   22.877   8.3373   21.365   7.5559 1.511301 11.25180 
1 1 1   11   20   42 o   16.946   7.0499   1.9483   3.9485   1.9483   3.9485  ?   ?    16.946   7.0499  ?   ?       ?      ? 
1 1 1   11   20   43 o   23.937   9.4836   7.6428   6.7354   7.6428   6.7354  ?   ?    23.937   9.4836  ?   ?       ?      ? 
1 1 1   11   20   44 o   30.352   9.8884   14.207   6.8797   14.207   6.8797  ?   ?    30.352   9.8884  ?   ?       ?      ? 
1 1 1   11   20   45 o   23.722   9.2151   8.5414   6.2712   8.5414   6.2712  ?   ?    23.722   9.2151  ?   ?       ?      ? 
1 1 1   11   20   46 o   17.469   7.0221   3.2281   3.7536   3.2281   3.7536  ?   ?    17.469   7.0221  ?   ?       ?      ? 
1 1 1   11   21    0 o   46.027   3.7187   22.051   4.7329   22.051   4.7329   22.051   4.7329   46.027   5.2590   46.027   5.2590 -0.000000 0.000000 
1 1 1   11   21    1 o  110.642   2.9409  122.808   6.5030  128.496   9.2147  117.163   9.1785  113.202   4.0700  108.082   4.2461 5.120117 5.881713 
1 1 1   11   21    2 o   64.283   3.2050   41.535   4.1127   43.085   5.7160   39.871   5.9220   65.536   4.3609   63.029   4.6978 2.507610 6.409914 
1 1 1   11   21    3 o  296.475   4.2590  884.435   25.245  912.455   35.747  856.557   35.657  301.187   5.9344  291.764   6.1106 9.422577 8.518045 
1 1 1   11   21    4 o  224.185   3.6511  504.821   16.368  493.734   23.062  516.076   23.236  221.697   5.2011  226.672   5.1255 -4.975296 7.302205 
1 1 1   11   21    5 o   78.747   3.0485   62.153   4.7989   59.767   6.6804   64.696   6.8982   77.186   4.3275   80.308   4.2948 -3.121620 6.096933 
1 1 1   11   21    6 o  130.562   2.7998  172.597   7.1331  179.152   9.2330  162.892   11.234  133.709   3.4526  127.414   4.4086 6.295021 5.599692 
1 1 1   11   21    7 o  212.214   3.2814  457.829   13.552  479.620   17.511  425.294   21.397  218.693   4.0036  205.736   5.2002 12.95706 6.562834 
1 1 1   11   21    8 o   91.953   2.7991   84.988   5.0252   85.711   6.4572   83.877   8.0021   92.479   3.4912   91.428   4.3762 1.051346 5.598162 
1 1 1   11   21    9 o   36.364   4.4900   14.551   3.0004   17.576   3.8753   10.023   4.7406   41.843   4.6308   30.886   7.6939 10.95639 8.979990 
1 1 1   11   21   10 o  139.709   2.8330  194.666   7.7496  190.503   9.9395  201.120   12.376  137.855   3.6051  141.563   4.3712 -3.708191 5.666018 
1 1 1   11   21   11 o   28.705   4.8733   8.6543   2.7397   8.7244   3.6091   8.5590   4.2086   28.852   6.4221   28.558   7.3317 0.2933846 9.746627 
1 1 1   11   21   12 o  145.180   2.8337  212.199   8.0424  214.731   10.368  208.374   12.743  146.329   3.5427  144.032   4.4238 2.296829 5.667486 
1 1 1   11   21   13 o  210.985   3.2221  449.526   13.270  457.329   17.089  437.674   21.062  213.426   4.0034  208.544   5.0498 4.881866 6.444193 
1 1 1   11   21   14 o   42.411   4.4002   19.697   3.1563   21.319   3.7530   15.780   5.8336   46.072   4.0730   38.751   7.8011 7.321571 8.800395 
1 1 1   11   21   15 o  148.972   3.8202  226.818   10.707  214.210   18.331  233.346   13.190  145.576   6.2962  152.369   4.3283 -6.792908 7.640453 
1 1 1   11   21   16 o  140.788   2.7540  197.927   7.5625  193.959   9.6337  204.298   12.208  139.025   3.4647  142.550   4.2819 -3.525513 5.508096 
1 1 1   11   21   17 o   95.421   4.0469   94.402   6.7857   97.186   7.9626   87.015   12.969   98.315   4.0496   92.527   7.0080 5.787544 8.093875 
1 1 1   11   21   18 o   79.062   4.3640   66.297   6.0397   69.842   7.1241   57.238   11.388   83.283   4.2770   74.840   7.6083 8.443512 8.728079 
1 1 1   11   21   19 f   85.414   3.9554   76.628   5.1383   78.218   5.6935   69.647   11.929   88.253   3.2257   82.576   7.2233 5.676910 7.910865 
1 1 1   11   21   20 o  104.733   3.7896  109.913   7.0574  108.452   8.2460  113.914   13.645  103.758   3.9737  105.707   6.4541 -1.948631 7.579235 
1 1 1   11   21   21 o   26.137   3.8983   7.7305   1.6714   8.2636   1.8878   5.7968   3.5953   28.663   3.2930   23.611   7.0671 5.052631 7.796680 
1 1 1   11   21   22 o   67.111   2.5694   45.198   3.0708   44.975   3.5974   45.795   5.8951   66.923   2.6877   67.298   4.3798 -0.3749924 5.138703 
1 1 1   11   21   23 o   42.909   5.1031   18.800   4.0413   20.890   7.0773   17.788   4.9229   44.101   8.3279   41.717   5.9003 2.384197 10.20628 
1 1 1   11   21   24 o  100.024   5.5154   0.0000   0.0000  ?   ?   102.235   11.033  ?   ?   100.024   5.5154      ?      ? 
1 1 1   11   21   25 o   93.012   4.2912   0.0000   0.0000  ?   ?    87.681   7.9827  ?   ?    93.012   4.2912      ?      ? 
1 1 1   11   21   26 o   69.372   3.7732   51.445   4.9145   41.874   8.0371   57.161   6.2109   63.669   6.3116   75.075   4.1365 -11.40612 7.546324 
1 1 1   11   21   27 o  118.060   3.6773  145.210   8.2469  133.901   13.721  151.606   10.319  113.934   6.0215  122.185   4.2225 -8.251022 7.354505 
1 1 1   11   21   28 o   70.161   3.3928   47.854   4.6298   40.259   5.7816   61.430   7.7299   62.835   4.6006   77.487   4.9879 -14.65121 6.785636 
1 1 1   11   21   29 o   92.662   3.4406   86.666   6.1656   82.994   7.7167   93.147   10.253   90.244   4.2755   95.080   5.3918 -4.836159 6.881221 
1 1 1   11   21   30 o   18.785   5.0258   2.8668   2.5899   3.3841   3.7878   2.4126   3.5491   19.619   7.2703   17.952   6.9409 1.667206 10.05157 
1 1 1   11   21   31 o  158.096   3.9301  264.039   11.757  273.151   14.626  247.397   19.766  163.100   4.4837  153.091   6.4558 10.00958 7.860108 
1 1 1   11   21   32 f   77.780   3.6715   65.636   5.4236   76.596   7.0940   50.216   8.4140   86.493   4.1009   69.068   6.0911 17.42509 7.342982 
1 1 1   11   21   33 o   14.472   4.5685  -2.0125   2.8262   1.0352   4.0251  -4.9761   3.9692   16.871   7.0741   12.073   5.7828 4.798413 9.136968 
1 1 1   11   21   34 o   24.649   5.2255   6.7899   2.8243   8.1728   3.9513   5.3455   4.0383   26.907   7.1991   22.391   7.5760 4.516741 10.45098 
1 1 1   11   21   35 o   47.605   4.1051   25.001   3.7608   29.043   5.0083   19.774   5.6948   52.673   4.7541   42.538   6.6938 10.13481 8.210266 
1 1 1   11   21   36 o   48.997   4.2363   25.371   4.1015   22.024   5.3269   30.246   6.4279   45.177   5.8955   52.816   6.0851 -7.639225 8.472674 
1 1 1   11   21   37 o   60.290   3.8171   39.081   4.5044   39.804   5.8493   38.028   7.0605   61.421   4.7617   59.160   5.9673 2.260612 7.634270 
1 1 1   11   21   38 o   28.387   7.0749   9.4488   4.0070   9.4488   4.0070  ?   ?    28.387   7.0749  ?   ?       ?      ? 
1 1 1   11   21   39 o   9.8240   4.7792  -4.6969   2.9907  -4.6969   2.9907  ?   ?    9.8240   4.7792  ?   ?       ?      ? 
1 1 1   11   21   40 o   17.217   4.8850   2.1406   2.6269   3.9074   3.8043   0.5304   3.6317   19.336   7.2620   15.099   6.5359 4.236130 9.770062 
1 1 1   11   21   41 o   26.825   5.2421   6.4837   3.3624   0.6318   4.1487   17.685   5.7398   15.903   6.9355   37.746   7.8622 -21.84314 10.48411 
1 1 1   11   21   42 o   19.579   5.8989   2.9891   4.0633   2.3865   6.0324   3.4896   5.4976   19.332   8.3965   19.826   8.2877 -0.4937477 11.79776 
1 1 1   11   21   43 o   35.173   10.153   19.085   7.5402   19.085   7.5402  ?   ?    35.173   10.153  ?   ?       ?      ? 
1 1 1   11   21   44 o   7.6861   3.8430  -6.2750   2.4855  -6.2750   2.4855  ?   ?    7.6861   3.8430  ?   ?       ?      ? 
1 1 1   11   21   45 o   20.011   8.5781   4.6299   6.1446   4.6299   6.1446  ?   ?    20.011   8.5781  ?   ?       ?      ? 
1 1 1   11   21   46 o   16.031   7.0546   1.4412   4.3727   1.4412   4.3727  ?   ?    16.031   7.0546  ?   ?       ?      ? 
1 1 1   11   22    0 o   63.077   3.2764   40.502   5.7824   40.502   5.7824   40.502   5.7824   63.077   4.6336   63.077   4.6336 -0.000000 0.000000 
1 1 1   11   22    1 o   45.539   3.8608   20.940   3.4996   19.563   5.0924   22.172   4.8173   44.100   5.7737   46.978   5.1272 -2.878086 7.721671 
1 1 1   11   22    2 o  188.143   3.3522  355.432   12.611  346.376   17.814  364.531   17.856  185.731   4.7957  190.554   4.6852 -4.822998 6.704470 
1 1 1   11   22    3 o  143.213   3.0201  205.770   8.6499  202.567   12.211  208.995   12.255  142.092   4.2968  144.334   4.2453 -2.242538 6.040292 
1 1 1   11   22    4 f   43.000   3.7347   18.616   3.1209   18.725   3.9765   18.441   5.0363   43.190   4.6034   42.810   5.8822 0.3806190 7.469398 
1 1 1   11   22    5 o   45.800   3.5896   20.871   3.2408   19.937   4.1997   22.245   5.0956   44.562   4.7123   47.039   5.4163 -2.477604 7.179259 
1 1 1   11   22    6 o  144.900   2.8458  209.272   8.0930  204.004   10.422  217.275   12.845  142.655   3.6528  147.145   4.3647 -4.490051 5.691544 
1 1 1   11   22    7 o  281.178   3.7830  799.359   20.796  817.097   26.893  772.977   32.798  285.250   4.7139  277.107   5.9180 8.142151 7.565941 
1 1 1   11   22    8 o  188.747   3.0913  357.990   11.417  359.451   14.716  355.780   18.097  189.306   3.8868  188.187   4.8081 1.119431 6.182639 
1 1 1   11   22    9 o   29.439   4.6022   8.1801   2.8179   3.6371   3.6388   14.987   4.4541   20.303   7.1685   38.574   5.7734 -18.27126 9.204359 
1 1 1   11   22   10 o   85.679   2.8351   73.420   4.7355   72.507   6.0380   74.879   7.6331   85.024   3.5507   86.333   4.4207 -1.308945 5.670135 
1 1 1   11   22   11 o  125.809   2.7796  157.691   6.8524  153.108   8.7882  164.798   10.944  123.539   3.5568  128.079   4.2725 -4.539314 5.559293 
1 1 1   11   22   12 o  131.989   2.7997  175.825   7.2091  179.169   9.2779  170.729   11.453  133.643   3.4711  130.334   4.3936 3.309341 5.599308 
1 1 1   11   22   13 o  210.644   3.2478  448.656   13.353  457.782   17.208  434.843   21.172  213.489   4.0302  207.799   5.0942 5.689667 6.495671 
1 1 1   11   22   14 o  125.346   3.8703  164.472   7.8842  169.122   8.9344  148.106   16.761  129.826   3.4409  120.867   6.9337 8.959854 7.740581 
1 1 1   11   22   15 o  131.611   4.2221  174.199   11.114  174.199   11.114  ?   ?   131.611   4.2221  ?   ?       ?      ? 
1 1 1   11   22   16 o   70.386   4.2016   49.559   5.0830   48.974   5.8350   51.398   10.352   69.761   4.1821   71.012   7.2886 -1.251205 8.403210 
1 1 1   11   22   17 o   88.256   3.6605   74.726   5.2128   72.125   5.8011   85.631   11.879   84.731   3.4233   91.782   6.4714 -7.050949 7.321063 
1 1 1   11   22   18 o  122.017   3.8940  148.460   8.5972  145.348   10.138  156.431   16.224  120.101   4.2205  123.934   6.5453 -3.833549 7.788057 
1 1 1   11   22   19 o   77.267   4.1638   61.032   5.5943   61.362   6.4885   60.075   11.043   78.002   4.1592   76.533   7.2146 1.469711 8.327592 
1 1 1   11   22   20 o   18.416   4.7652   2.7514   2.2490   2.3352   2.8766   3.4061   3.6073   17.071   6.3338   19.762   7.1213 -2.691076 9.530477 
1 1 1   11   22   21 o  135.598   3.5723  185.913   9.3797  189.541   15.376  183.762   11.837  136.401   5.6362  134.794   4.3909 1.606842 7.144693 
1 1 1   11   22   22 o   45.008   3.2683   21.338   2.6732   22.638   3.2331   18.530   4.7528   47.399   3.4105   42.616   5.5763 4.783287 6.536522 
1 1 1   11   22   23 o   55.635   4.7805   0.0000   0.0000  ?   ?    31.463   5.3193  ?   ?    55.635   4.7805      ?      ? 
1 1 1   11   22   24 o  116.700   5.6585   0.0000   0.0000  ?   ?   139.411   13.207  ?   ?   116.700   5.6585      ?      ? 
1 1 1   11   22   25 o   37.052   4.5059   14.000   3.2236   12.457   4.1184   16.440   5.1798   34.251   6.2435   39.853   6.4987 -5.602203 9.011842 
1 1 1   11   22   26 o   51.891   3.8195   27.391   3.9336   25.945   5.1975   29.331   6.0182   50.357   5.1607   53.426   5.6323 -3.069351 7.639069 
1 1 1   11   22   27 o   42.828   4.1572   18.412   3.4932   16.415   4.4455   21.634   5.6481   39.947   5.5643   45.710   6.1782 -5.763706 8.314493 
1 1 1   11   22   28 o   85.557   3.4879   74.416   5.8121   72.352   7.3784   77.791   9.4348   84.229   4.3800   86.886   5.4294 -2.656853 6.975876 
1 1 1   11   22   29 o   34.347   4.9690   12.742   3.2420   12.149   4.1587   13.660   5.1763   33.537   6.4294   35.157   7.5780 -1.619759 9.937975 
1 1 1   11   22   30 o   45.007   3.9653   20.798   3.5327   19.154   4.6142   23.126   5.4917   42.962   5.3701   47.052   5.8358 -4.090385 7.930575 
1 1 1   11   22   31 o   47.241   4.5844   24.807   4.0115   28.821   5.2787   19.320   6.1715   52.758   5.0028   41.724   7.6836 11.03387 9.168777 
1 1 1   11   22   32 o   24.289   5.0692   6.5624   2.6775   7.8555   3.6821   5.1112   3.9005   26.539   6.8811   22.039   7.4456 4.499384 10.13841 
1 1 1   11   22   33 o   35.458   5.0762   13.988   3.4463   13.540   4.5370   14.600   5.2989   34.998   6.7215   35.918   7.6088 -0.9193497 10.15249 
1 1 1   11   22   34 o   59.474   3.7477   37.908   4.3148   39.915   5.5574   34.862   6.8464   61.936   4.4864   57.012   6.0044 4.923866 7.495348 
1 1 1   11   22   35 o   14.060   4.1677  -1.0855   2.2749   2.9578   3.2292  -5.0691   3.2053   17.906   6.6974   10.214   4.9622 7.692125 8.335393 
1 1 1   11   22   36 o   23.537   5.4310   6.3138   2.9103   6.4072   3.7511   6.1727   4.6127   23.643   7.2475   23.431   8.0905 0.2125473 10.86195 
1 1 1   11   22   37 o   53.502   4.9282   30.482   5.2733   30.482   5.2733  ?   ?    53.502   4.9282  ?   ?       ?      ? 
1 1 1   11   22   38 o   18.263   7.1016   2.9987   3.7263   2.9987   3.7263  ?   ?    18.263   7.1016  ?   ?       ?      ? 
1 1 1   11   22   39 o   19.720   5.0683   3.9572   2.8688   6.4655   3.6670  -0.0000   4.6058   23.272   7.1723   16.168   7.1629 7.104254 10.13653 
1 1 1   11   22   40 o   51.122   4.0752   26.834   3.9312   22.517   4.7059   36.805   7.1518   45.371   5.1859   56.873   6.2876 -11.50120 8.150312 
1 1 1   11   22   41 o   45.041   8.1995   0.0000   0.0000  ?   ?    25.504   7.1130  ?   ?    45.041   8.1995      ?      ? 
1 1 1   11   22   42 f   22.523   6.5032   6.3274   4.6356   6.3493   6.3756   6.3028   6.7520   22.493   9.1060   22.553   9.2869 -0.5997849E-01 13.00639 
1 1 1   11   22   43 o   21.923   6.7182   5.9539   3.2235   5.9539   3.2235  ?   ?    21.923   6.7182  ?   ?       ?      ? 
1 1 1   11   22   45 o   11.775   5.6740  -4.0550   3.9666  -4.0550   3.9666  ?   ?    11.775   5.6740  ?   ?       ?      ? 
1 1 1   11   23    0 o  109.107   3.0186  119.798   9.2845  119.798   9.2845  119.798   9.2845  109.107   4.2690  109.107   4.2690 -0.000000 0.000000 
1 1 1   11   23    1 o  198.656   3.4084  396.428   13.542  393.913   19.153  398.941   19.149  198.023   4.8360  199.288   4.8044 -1.265717 6.816789 
1 1 1   11   23    2 o  103.564   2.9541  107.627   6.1186  108.586   8.6485  106.666   8.6575  104.028   4.1568  103.101   4.1986 0.9274597 5.908244 
1 1 1   11   23    3 o  166.015   3.9122  286.728   12.161  307.392   15.108  248.696   20.496  174.999   4.3165  157.031   6.5260 17.96796 7.824338 
1 1 1   11   23    4 o   21.602   5.3027   4.1770   2.7946   4.8740   4.2001   3.6232   3.7436   22.781   7.7263   20.423   7.2650 2.357941 10.60547 
1 1 1   11   23    5 o  114.234   3.0598  131.021   6.9895  130.827   9.7878  131.224   9.9844  114.152   4.2872  114.317   4.3670 -0.1646194 6.119696 
1 1 1   11   23    6 o   81.541   3.0576   66.767   4.9736   60.523   6.9475   73.331   7.1232   77.619   4.4754   85.464   4.1674 -7.845390 6.115230 
1 1 1   11   23    7 o   17.672   4.7027   1.7528   2.3536   4.1031   3.5618  -0.0688   3.1358   20.932   7.1151   14.411   6.1512 6.521097 9.405394 
1 1 1   11   23    8 o   73.997   2.9885   55.301   4.3384   56.621   5.6509   53.405   6.7705   75.113   3.7616   72.881   4.6449 2.232414 5.977037 
1 1 1   11   23    9 o  107.560   2.7526  116.245   5.8057  116.653   7.5132  115.640   9.1467  107.836   3.4836  107.283   4.2629 0.5533752 5.505235 
1 1 1   11   23   10 o   95.854   3.5905   90.676   5.8707   89.044   6.7030   96.051   12.164   94.205   3.5577   97.502   6.2377 -3.297325 7.180977 
1 1 1   11   23   11 o   64.493   4.6335   44.074   4.4254   45.130   4.8742   39.119   10.559   67.057   3.6343   61.929   8.5246 5.127926 9.267045 
1 1 1   11   23   12 o   55.418   4.5888   28.046   3.8681   26.563   4.2131   36.003   9.7599   51.414   4.0972   59.422   8.2123 -8.008392 9.177632 
1 1 1   11   23   13 o   79.423   3.8546   64.989   5.0058   66.003   5.6656   61.381   10.688   81.084   3.4937   77.762   6.8722 3.321915 7.709246 
1 1 1   11   23   14 o   92.490   3.7905   84.952   5.6210   83.976   6.2749   88.915   12.646   91.446   3.4309   93.534   6.7601 -2.087776 7.580962 
1 1 1   11   23   15 o   22.758   7.2556   5.1994   3.7163   5.1994   3.7163  ?   ?    22.758   7.2556  ?   ?       ?      ? 
1 1 1   11   23   16 o   95.612   3.0256   93.163   5.7173  105.323   7.8971   79.769   8.2879  102.311   3.8594   88.913   4.6607 13.39803 6.051164 
1 1 1   11   23   17 o   55.829   3.2119   31.432   3.5635   31.157   4.7685   31.780   5.3627   55.581   4.2897   56.076   4.7816 -0.4953804 6.423823 
1 1 1   11   23   18 o   71.740   4.6827   53.398   6.4286   55.460   8.0987   49.887   10.570   73.892   5.4801   69.587   7.5946 4.304970 9.365335 
1 1 1   11   23   19 o   55.182   8.4029   0.0000   0.0000  ?   ?    31.674   9.2738  ?   ?    55.182   8.4029      ?      ? 
1 1 1   11   23   20 o   80.240   4.3584   0.0000   0.0000  ?   ?    65.126   6.9944  ?   ?    80.240   4.3584      ?      ? 
1 1 1   11   23   21 o   82.921   3.2884   68.243   5.2486   64.432   6.5068   75.340   8.8801   79.820   4.0760   86.023   5.1615 -6.202988 6.576784 
1 1 1   11   23   22 o   44.996   5.2936   21.968   4.3680   19.487   7.2972   23.353   5.4528   42.228   8.9167   47.765   5.7080 -5.536171 10.58720 
1 1 1   11   23   23 o  110.399   3.3196  122.891   7.3295  122.891   7.3295  ?   ?   110.399   3.3196  ?   ?       ?      ? 
1 1 1   11   23   24 o   15.165   3.8389   1.9328   1.0779   1.9760   1.1417   1.5784   3.2696   13.797   3.9407   16.534   6.5895 -2.736712 7.677882 
1 1 1   11   23   25 o   18.402   4.8550   2.4501   2.4815   0.7438   3.4200   4.3471   3.6060   15.764   6.5598   21.041   7.1591 -5.276964 9.709973 
1 1 1   11   23   26 o  100.358   3.0112  102.561   5.9998   87.251   8.3674  118.763   8.6077   92.531   4.5214  108.184   3.9782 -15.65284 6.022409 
1 1 1   11   23   27 o   50.156   3.5258   25.769   3.4389   18.444   4.6829   34.344   5.0664   42.279   5.5381   58.033   4.3651 -15.75421 7.051540 
1 1 1   11   23   28 o   50.337   3.8236   25.580   3.8006   21.440   4.9524   31.511   5.9279   45.495   5.4428   55.179   5.3716 -9.684052 7.647125 
1 1 1   11   23   29 o   51.962   3.7889   27.796   3.8858   26.745   5.0614   29.306   6.0644   50.904   4.9715   53.020   5.7190 -2.115723 7.577817 
1 1 1   11   23   30 o   63.453   3.7473   41.390   4.7252   37.698   6.2653   46.259   7.1958   60.256   5.1990   66.651   5.3981 -6.395802 7.494583 
1 1 1   11   23   31 o   72.546   3.5913   54.077   5.1198   51.208   6.5815   58.473   8.1478   70.356   4.6773   74.736   5.4511 -4.379982 7.182689 
1 1 1   11   23   32 o   61.034   3.6857   38.934   4.3947   38.814   5.6467   39.117   6.9988   61.207   4.6128   60.861   5.7499 0.3458061 7.371495 
1 1 1   11   23   33 o   73.661   3.8636   59.153   5.4592   65.804   7.0917   49.477   8.5530   79.583   4.4555   67.739   6.3132 11.84427 7.727117 
1 1 1   11   23   34 o   19.540   7.6151   3.3042   4.2896   3.3042   4.2896  ?   ?    19.540   7.6151  ?   ?       ?      ? 
1 1 1   11   23   35 o   46.630   4.4021   23.687   4.0721   23.793   5.4442   23.554   6.1350   47.004   5.7912   46.257   6.6315 0.7477913 8.804253 
1 1 1   11   23   36 o   37.975   6.9528   16.594   5.0840   16.594   5.0840  ?   ?    37.975   6.9528  ?   ?       ?      ? 
1 1 1   11   23   37 o   24.227   7.9099   6.9499   4.4021   6.9499   4.4021  ?   ?    24.227   7.9099  ?   ?       ?      ? 
1 1 1   11   23   38 o   50.873   4.1374   26.689   4.0066   17.795   5.0556   41.708   6.5695   39.786   6.3534   61.959   5.3015 -22.17271 8.274802 
1 1 1   11   23   39 o   23.942   5.8096   6.9614   3.2115   6.7287   3.8780   7.4694   5.7293   23.505   7.4024   24.378   8.9559 -0.8734550 11.61911 
1 1 1   11   23   40 o   16.043   4.9109  -0.1067   2.7228  -1.7628   3.2601   3.7124   4.9507   12.279   5.6672   19.807   8.0219 -7.528011 9.821793 
1 1 1   11   23   41 o   35.029   10.044   0.0000   0.0000  ?   ?    18.056   7.4032  ?   ?    35.029   10.044      ?      ? 
1 1 1   11   23   42 o   20.262   8.3640   0.0000   0.0000  ?   ?    4.5425   5.4904  ?   ?    20.262   8.3640      ?      ? 
1 1 1   11   23   43 o   21.475   5.7538   5.0689   3.4981   1.8430   4.4784   10.117   5.6023   16.808   7.2664   26.142   8.9233 -9.334019 11.50762 
1 1 1   11   23   44 o   16.375   7.5872  -0.5241   5.9177  -0.5241   5.9177  ?   ?    16.375   7.5872  ?   ?       ?      ? 
1 1 1   11   23   45 o   12.724   5.9151  -1.3839   3.6348  -1.3839   3.6348  ?   ?    12.724   5.9151  ?   ?       ?      ? 
1 1 1   11   24    0 o   65.057   3.2260   43.053   5.8772   43.053   5.8772   43.053   5.8772   65.057   4.5622   65.057   4.5622 -0.000000 0.000000 
1 1 1   11   24    1 o   29.150   4.8772   9.2326   2.8224   11.170   3.7335   6.6490   4.3117   32.781   5.9106   25.520   7.7596 7.261208 9.754326 
1 1 1   11   24    2 o   58.786   3.1159   35.009   3.6125   36.668   4.7976   32.837   5.4900   60.435   3.9692   57.138   4.8041 3.296371 6.231709 
1 1 1   11   24    3 o   64.675   3.0883   42.558   3.9271   45.531   5.2164   38.668   5.9665   67.349   3.8727   62.001   4.8116 5.347664 6.176517 
1 1 1   11   24    4 o  125.430   3.9730  164.078   9.2162  174.424   11.297  143.488   15.937  131.758   4.2869  119.102   6.6905 12.65614 7.946078 
1 1 1   11   24    5 o   95.281   3.9341   93.264   6.8909   96.162   8.3273   86.969   12.273   97.832   4.2559   92.729   6.6178 5.102211 7.868172 
1 1 1   11   24    6 o  114.697   3.8353  131.707   8.2374  130.126   9.9964  135.052   14.540  113.783   4.3927  115.610   6.2883 -1.826584 7.670670 
1 1 1   11   24    7 o   38.130   6.0152   16.771   4.4857   20.941   5.5801   9.1530   7.5413   45.533   6.1276   30.727   10.353 14.80569 12.03047 
1 1 1   11   24    8 o  178.501   4.1866  322.138   13.896  322.893   16.821  320.514   24.662  179.149   4.6946  177.854   6.9333 1.295013 8.373175 
1 1 1   11   24    9 o  149.856   4.0345  231.299   11.247  240.049   13.751  213.617   19.548  154.496   4.4502  145.215   6.7309 9.281387 8.069010 
1 1 1   11   24   10 o   96.197   3.7953   91.962   6.8091   89.587   8.2072   97.209   12.197   94.378   4.3481   98.016   6.2218 -3.638397 7.590542 
1 1 1   11   24   11 o   99.827   3.9106   99.014   7.0877   96.785   8.3726  104.651   13.314   98.081   4.2682  101.573   6.5540 -3.491776 7.821296 
1 1 1   11   24   12 o   85.821   4.0185   71.274   6.2627   67.120   7.3442   82.346   11.990   81.625   4.4987   90.017   6.6599 -8.392014 8.036983 
1 1 1   11   24   13 o  102.775   3.0250  106.425   6.2145  110.178   8.7748  102.648   8.8025  104.607   4.1942  100.942   4.3602 3.665672 6.049974 
1 1 1   11   24   14 o   57.489   3.3191   33.350   3.8081   33.333   5.2176   33.369   5.5706   57.490   4.5378   57.487   4.8451 0.2845764E-02 6.638270 
1 1 1   11   24   15 o   94.815   3.9878   91.119   7.5585   93.936   10.897   88.507   10.493   96.220   5.6626   93.410   5.6166 2.810867 7.975671 
1 1 1   11   24   16 o   82.338   4.0025   68.910   6.5856   68.667   9.5000   69.136   9.1375   82.169   5.7807   82.506   5.5375 -0.3366699 8.005053 
1 1 1   11   24   17 o   80.176   3.5000   66.883   5.2981   70.995   6.6170   59.537   8.8436   83.897   3.9435   76.454   5.7836 7.443230 7.000078 
1 1 1   11   24   18 o   40.470   5.1029   16.629   4.1303   16.629   4.1303  ?   ?    40.470   5.1029  ?   ?       ?      ? 
1 1 1   11   24   19 o   65.844   3.5128   43.922   4.3903   43.677   5.4112   44.395   7.5101   65.735   4.1159   65.953   5.6936 -0.2174072 7.025502 
1 1 1   11   24   20 o   85.261   4.1071   74.322   6.9787   75.789   10.354   73.101   9.4467   85.955   6.0231   84.567   5.5854 1.388618 8.214250 
1 1 1   11   24   21 o  158.840   3.8245  258.153   11.552  259.318   14.307  255.970   19.579  159.877   4.4744  157.803   6.2037 2.073868 7.648974 
1 1 1   11   24   22 o   27.543   6.2503   8.0257   3.5516   8.5588   3.9960   6.0204   7.7498   28.168   7.0925   26.918   10.294 1.249605 12.50066 
1 1 1   11   24   23 f   78.811   2.7859   63.916   4.2196   66.825   5.3523   59.139   6.8589   81.373   3.2888   76.248   4.4978 5.124252 5.571879 
1 1 1   11   24   24 o   59.812   2.8024   35.196   3.1720   33.116   3.8515   39.581   5.5923   57.261   3.3631   62.363   4.4836 -5.101700 5.604762 
1 1 1   11   24   25 f   80.355   2.1888   58.607   3.1947   50.733   3.7054   81.415   6.3061   71.000   2.6095   89.710   3.5147 -18.71066 4.377499 
1 1 1   11   24   26 o   32.618   4.5103   11.042   2.8713   14.355   4.3832   8.5515   3.8002   37.213   5.8894   28.023   6.8326 9.190098 9.020514 
1 1 1   11   24   27 o   16.835   4.7266   1.6670   2.4729  -1.8665   4.4609   3.2345   2.9712   15.235   6.8820   18.435   6.4808 -3.199894 9.453189 
1 1 1   11   24   28 o   54.184   4.0169   30.557   4.3122   30.314   5.7155   30.878   6.5700   54.082   5.2841   54.286   6.0513 -0.2040215 8.033731 
1 1 1   11   24   29 o   65.674   3.6225   44.200   4.6989   41.523   6.1088   48.079   7.3534   63.404   4.8173   67.943   5.4114 -4.539169 7.244987 
1 1 1   11   24   30 o   17.551   4.9012   1.1669   2.8217   4.5370   3.9149  -2.4766   4.0706   21.205   7.4407   13.898   6.3814 7.307010 9.802399 
1 1 1   11   24   31 o   83.417   3.6036   73.383   5.8362   76.124   7.5070   69.196   9.2790   85.871   4.3711   80.963   5.7304 4.907555 7.207206 
1 1 1   11   24   32 o   75.241   3.6497   59.988   5.3511   61.860   6.9143   57.193   8.4498   77.170   4.4799   73.312   5.7629 3.858368 7.299373 
1 1 1   11   24   33 o   23.693   7.3409   6.3838   3.8346   6.3838   3.8346  ?   ?    23.693   7.3409  ?   ?       ?      ? 
1 1 1   11   24   34 o   21.638   5.2034   5.1035   2.7092   5.8921   3.8308   4.3144   3.8321   22.840   7.3751   20.436   7.3422 2.404404 10.40673 
1 1 1   11   24   35 o   51.345   5.6056   28.510   5.7563   28.510   5.7563  ?   ?    51.345   5.6056  ?   ?       ?      ? 
1 1 1   11   24   36 o   29.290   7.3188   10.147   4.2796   10.147   4.2796  ?   ?    29.290   7.3188  ?   ?       ?      ? 
1 1 1   11   24   37 o   39.262   4.7789   17.790   3.5101   18.129   4.4395   17.225   5.7331   40.809   5.4393   37.715   7.8590 3.094471 9.557732 
1 1 1   11   24   38 o   52.956   4.0209   30.981   4.2175   30.505   5.5841   31.612   6.4350   52.835   5.2845   53.078   6.0619 -0.2427216 8.041882 
1 1 1   11   24   39 o   29.169   6.2274   11.060   4.1261   7.1205   5.6547   15.545   6.0341   23.870   8.8757   34.468   8.7376 -10.59775 12.45487 
1 1 1   11   24   40 o   42.287   9.4653   0.0000   0.0000  ?   ?    24.445   7.8041  ?   ?    42.287   9.4653      ?      ? 
1 1 1   11   24   41 o   27.661   9.1823   0.0000   0.0000  ?   ?    11.225   5.9322  ?   ?    27.661   9.1823      ?      ? 
1 1 1   11   24   42 o   13.957   6.2952  -0.4431   3.7187  -0.4431   3.7187  ?   ?    13.957   6.2952  ?   ?       ?      ? 
1 1 1   11   24   43 o   19.502   6.1543   3.0996   5.1308  -2.6102   8.6649   6.1825   6.3669   17.668   8.4826   21.336   8.9189 -3.667881 12.30861 
1 1 1   11   24   44 o   24.603   6.0465   8.8817   3.5781   8.0442   4.5641   10.217   5.7638   23.693   8.0542   25.514   9.0207 -1.821007 12.09309 
1 1 1   11   25    0 o   73.821   3.4576   55.385   7.1547   55.385   7.1547   55.385   7.1547   73.821   4.8898   73.821   4.8898 -0.000000 0.000000 
1 1 1   11   25    1 o  127.702   3.2591  164.031   8.3234  164.029   11.705  164.032   11.838  127.706   4.5828  127.699   4.6352 0.7415771E-02 6.518252 
1 1 1   11   25    2 o  234.521   4.7234  564.193   20.754  578.955   25.456  534.934   35.839  239.682   5.3104  229.359   7.8129 10.32300 9.446794 
1 1 1   11   25    3 o   69.710   4.4414   46.924   5.7676   43.425   6.8786   55.207   10.584   65.647   5.2391   73.773   7.1734 -8.126099 8.882895 
1 1 1   11   25    4 o  209.710   4.4256  444.274   17.392  443.527   21.179  445.823   30.479  209.843   5.0464  209.577   7.2716 0.2662354 8.851124 
1 1 1   11   25    5 f   76.639   4.0479   58.100   5.8926   55.626   7.2055   63.095   10.239   74.329   4.8471   78.950   6.4843 -4.621811 8.095731 
1 1 1   11   25    6 o   78.991   4.8091   63.295   7.5905   66.562   10.758   60.058   10.711   81.047   6.6370   76.935   6.9613 4.112099 9.618137 
1 1 1   11   25    7 o   48.757   5.8435   24.207   5.4883   18.597   7.2837   31.577   8.3478   41.817   8.9680   55.697   7.4939 -13.88013 11.68692 
1 1 1   11   25    8 o   26.071   6.1119   6.8579   3.7618   8.5679   4.5172   2.9884   6.7952   28.507   7.7293   23.635   9.4699 4.871452 12.22374 
1 1 1   11   25    9 o   74.946   3.1960   56.587   4.7904   56.874   6.7697   56.298   6.7795   75.138   4.5048   74.753   4.5346 0.3850632 6.391904 
1 1 1   11   25   10 o  128.862   3.1112  167.247   8.0174  170.741   11.435  163.869   11.244  130.187   4.3919  127.537   4.4080 2.650352 6.222459 
1 1 1   11   25   11 o   26.760   5.4669   7.4046   3.0804   6.5178   4.1285   8.5182   4.6267   25.121   7.5840   28.399   7.8759 -3.277885 10.93377 
1 1 1   11   25   12 o   22.530   5.3514   4.8816   2.9048   6.1799   3.8925   3.2500   4.3637   24.450   7.3606   20.609   7.7699 3.841297 10.70278 
1 1 1   11   25   13 o   82.136   3.4774   67.616   5.5175   65.944   6.9171   70.540   9.1485   80.863   4.2771   83.408   5.4842 -2.544724 6.954812 
1 1 1   11   25   14 o  125.076   3.6325  162.035   8.5733  170.019   10.661  147.423   14.423  129.833   4.1057  120.319   5.9936 9.514565 7.264994 
1 1 1   11   25   15 o  105.236   3.4888  112.487   7.0166  113.114   8.7389  111.350   11.771  105.859   4.1276  104.613   5.6259 1.245659 6.977656 
1 1 1   11   25   16 o   87.127   3.9823   76.999   6.9011   89.007   10.085   66.425   9.4637   93.556   5.3899   80.698   5.8636 12.85797 7.964513 
1 1 1   11   25   17 o   92.715   5.6667   87.666   10.508   87.666   10.508  ?   ?    92.715   5.6667  ?   ?       ?      ? 
1 1 1   11   25   18 o   23.726   4.9153   5.9053   2.4690   5.6834   3.3075   6.1846   3.7106   23.219   6.7317   24.233   7.1640 -1.013645 9.830510 
1 1 1   11   25   19 o   48.824   3.0612   23.281   2.8889   20.985   3.5797   27.570   4.8921   45.555   3.9290   52.093   4.6955 -6.537796 6.122475 
1 1 1   11   25   20 o  142.153   2.8458  205.707   7.8424  209.652   9.9925  199.379   12.655  144.156   3.4659  140.150   4.5147 4.005081 5.691657 
1 1 1   11   25   21 o   89.273   3.0281   81.076   5.3910   83.994   7.4369   77.845   7.8260   91.029   4.0849   87.517   4.4711 3.511902 6.056166 
1 1 1   11   25   22 o   68.807   3.1020   48.122   4.2640   51.173   6.0820   45.173   5.9797   70.977   4.2845   66.636   4.4869 4.340866 6.203929 
1 1 1   11   25   23 o   21.028   4.4469   4.5138   1.8381   4.4759   2.1205   4.6284   3.6867   20.516   5.1672   21.540   7.2387 -1.024097 8.893761 
1 1 1   11   25   24 o   24.479   4.0675   5.8420   1.7985   5.0672   2.1043   7.9420   3.4641   21.838   4.9338   27.121   6.4681 -5.283018 8.135067 
1 1 1   11   25   25 o   55.975   2.7523   30.477   2.9120   27.915   3.5168   36.064   5.1935   52.514   3.3485   59.437   4.3690 -6.923126 5.504547 
1 1 1   11   25   26 o   68.183   3.2604   48.022   4.4080   41.519   6.2945   54.281   6.1748   63.487   4.9573   72.879   4.2364 -9.392075 6.520899 
1 1 1   11   25   27 o   34.780   4.5870   13.209   3.0803   10.069   4.4156   16.186   4.2991   30.096   7.3819   39.463   5.4469 -9.367138 9.173926 
1 1 1   11   25   28 o   28.235   5.1657   8.9488   3.0343   6.0079   4.3458   11.746   4.2386   23.741   7.8592   32.729   6.7061 -8.988848 10.33144 
1 1 1   11   25   29 o   57.093   3.8280   33.919   4.2818   33.199   5.5060   35.022   6.8106   56.572   4.8664   57.615   5.9105 -1.042198 7.656063 
1 1 1   11   25   30 o   34.166   4.9411   12.915   3.3203   9.7949   4.6365   16.199   4.7570   29.292   7.7807   39.039   6.0926 -9.747334 9.882273 
1 1 1   11   25   31 o   35.004   5.2225   13.870   3.5242   13.353   4.7210   14.522   5.2966   34.407   7.1029   35.602   7.6581 -1.195889 10.44496 
1 1 1   11   25   32 o   68.863   3.6666   49.167   4.9905   43.728   6.4790   57.100   7.8252   64.386   5.0314   73.339   5.3349 -8.952293 7.333230 
1 1 1   11   25   33 o   22.688   5.2752   5.7541   2.8608   3.8390   4.2170   7.3871   3.8940   20.100   7.6204   25.276   7.2965 -5.176682 10.55031 
1 1 1   11   25   34 o   34.232   6.9842   13.505   4.6162   13.505   4.6162  ?   ?    34.232   6.9842  ?   ?       ?      ? 
1 1 1   11   25   35 o   29.266   7.5071   10.193   4.4152   10.193   4.4152  ?   ?    29.266   7.5071  ?   ?       ?      ? 
1 1 1   11   25   36 o   21.744   5.2921   5.3225   2.9310   7.3306   3.9562   2.8793   4.3639   24.759   7.4139   18.730   7.5537 6.029314 10.58416 
1 1 1   11   25   37 o   57.520   4.8416   37.988   5.4125   28.056   7.4131   49.328   7.9209   48.551   7.6343   66.490   5.9565 -17.93852 9.683121 
1 1 1   11   25   38 o   24.884   6.4660   7.7293   4.1764   6.2532   5.4057   9.9151   6.5780   22.833   8.6363   26.935   9.6254 -4.101685 12.93190 
1 1 1   11   25   39 o   29.805   6.8205   12.400   4.5905   14.017   7.0625   11.217   6.0406   31.100   10.011   28.511   9.2658 2.589039 13.64091 
1 1 1   11   25   40 f   17.899   5.8874  -0.7126   4.4136   1.9792   8.8528  -1.6030   5.0915   20.592   9.4366   15.205   7.0424 5.387408 11.77477 
1 1 1   11   25   41 o   15.661   6.6450   1.4594   3.6215   1.4594   3.6215  ?   ?    15.661   6.6450  ?   ?       ?      ? 
1 1 1   11   25   42 f   20.645   5.4381   5.7094   3.0411   6.5127   3.6738   3.9607   5.4203   22.134   7.2260   19.156   8.1288 2.978584 10.87621 
1 1 1   11   25   43 o   18.844   5.6244   2.8137   3.3572   0.9289   3.9978   7.3223   6.1831   15.288   6.7360   22.400   9.0090 -7.111728 11.24883 
1 1 1   11   26    0 o  128.149   3.0131  165.270   10.895  165.270   10.895  165.270   10.895  128.149   4.2612  128.149   4.2612 -0.000000 0.000000 
1 1 1   11   26    1 o   28.944   5.3167   8.8131   3.1068   8.0242   4.2578   9.7115   4.5434   27.608   7.5123   30.281   7.5255 -2.672817 10.63336 
1 1 1   11   26    2 o   66.403   3.8000   44.594   4.9123   44.261   7.8921   44.804   6.2763   66.124   5.9676   66.681   4.7062 -0.5569077 7.600092 
1 1 1   11   26    3 o   89.053   2.9845   79.794   5.3148   80.255   7.5846   79.348   7.4498   89.302   4.2466   88.803   4.1946 0.4992828 5.968914 
1 1 1   11   26    4 o   59.040   3.8963   36.471   4.4283   41.710   5.8246   29.294   6.8171   64.345   4.5261   53.734   6.3433 10.61115 7.792515 
1 1 1   11   26    5 o  166.771   3.8693  280.589   12.325  279.075   15.295  283.393   20.813  166.402   4.5957  167.141   6.2261 -0.7384338 7.738545 
1 1 1   11   26    6 o   17.790   5.1142   1.3786   2.8167   0.9298   4.4315   1.6827   3.6485   18.058   7.4878   17.522   6.9679 0.5366306 10.22834 
1 1 1   11   26    7 o   40.513   5.3376   17.133   4.1779   22.901   6.0956   12.022   5.7376   47.471   6.4203   33.554   8.5289 13.91713 10.67528 
1 1 1   11   26    8 o   16.130   4.9923  -0.9042   3.0646  -0.5151   4.4639  -1.2512   4.2148   16.701   7.2378   15.559   6.8779 1.141890 9.984571 
1 1 1   11   26    9 o   89.462   4.0787   81.118   7.2933   82.512   10.534   79.835   10.108   90.184   5.8404   88.740   5.6951 1.443687 8.157428 
1 1 1   11   26   10 o   64.195   3.7025   40.529   4.6660   35.835   5.9440   48.067   7.5317   59.525   4.9928   68.864   5.4686 -9.338554 7.404951 
1 1 1   11   26   11 o  138.085   3.6825  194.973   9.6817  199.208   12.058  187.290   16.242  140.507   4.2910  135.664   5.9859 4.842392 7.365057 
1 1 1   11   26   12 o   37.878   4.6734   14.500   3.3920   10.338   4.4474   20.286   5.2446   31.121   7.2695   44.635   5.8749 -13.51368 9.346704 
1 1 1   11   26   13 o   74.030   3.0198   55.390   4.4688   56.994   6.2916   53.756   6.3486   75.127   4.1873   72.933   4.3524 2.194214 6.039593 
1 1 1   11   26   14 o   63.898   2.9649   40.824   3.6997   39.361   4.7086   43.185   5.9812   62.479   3.7681   65.316   4.5786 -2.837208 5.929817 
1 1 1   11   26   15 o  128.178   2.8018  168.462   6.9413  176.985   8.8861  155.122   11.118  132.577   3.3513  123.780   4.4909 8.797058 5.603506 
1 1 1   11   26   16 o  145.590   3.5653  213.789   10.381  213.789   10.381  ?   ?   145.590   3.5653  ?   ?       ?      ? 
1 1 1   11   26   17 o   67.577   4.6086   47.272   6.1250   48.291   8.0253   45.850   9.4793   68.650   5.8451   66.504   7.1269 2.146095 9.217215 
1 1 1   11   26   18 o  113.180   2.6914  127.351   5.9448  120.410   7.5306  138.831   9.6844  109.260   3.4462  117.100   4.1351 -7.839890 5.382874 
1 1 1   11   26   19 o  103.774   2.7278  109.030   5.4851  109.293   6.9529  108.597   8.9258  104.089   3.3399  103.458   4.3137 0.6308899 5.455551 
1 1 1   11   26   20 o   81.566   3.7536   68.267   5.7998   67.629   9.9026   68.601   7.1555   80.963   6.1155   82.168   4.3542 -1.204697 7.507178 
1 1 1   11   26   21 o  105.069   2.7223  111.662   5.5109  111.224   6.9177  112.423   9.1169  104.966   3.2952  105.171   4.3343 -0.2046738 5.444695 
1 1 1   11   26   22 o   77.291   3.1422   60.848   4.8553   62.552   6.8447   59.121   6.8883   78.405   4.3649   76.177   4.5212 2.228058 6.284418 
1 1 1   11   26   23 o   48.496   3.7894   24.053   3.6357   23.303   4.7718   25.092   5.6136   47.685   5.0034   49.307   5.6924 -1.622120 7.578747 
1 1 1   11   26   24 o   22.541   4.0948   5.8271   1.8655   6.8353   2.2095   3.3243   3.4815   25.875   4.2696   19.207   6.9886 6.667828 8.189638 
1 1 1   11   26   25 o   55.366   2.8286   30.855   2.9942   29.912   3.6999   32.644   5.0972   54.304   3.4066   56.428   4.5165 -2.124084 5.657200 
1 1 1   11   26   26 o   54.737   2.8049   30.366   2.8886   29.910   3.5211   31.305   5.0514   54.303   3.2420   55.170   4.5780 -0.8672791 5.609723 
1 1 1   11   26   27 o   39.870   3.8195   16.493   3.0138   19.904   4.4074   13.497   4.1303   43.835   5.0273   35.905   5.7517 7.929466 7.639079 
1 1 1   11   26   28 o   26.055   5.0514   7.4183   2.7983   4.9244   3.8243   10.292   4.1054   21.710   7.3726   30.400   6.9074 -8.690964 10.10283 
1 1 1   11   26   29 o   28.868   5.0471   9.4126   2.9846   12.587   4.2366   6.2842   4.2054   33.825   6.4941   23.911   7.7279 9.914890 10.09428 
1 1 1   11   26   30 o   44.332   4.7402   22.212   3.9316   26.929   5.3561   16.700   5.7894   50.539   5.2989   38.125   7.8613 12.41447 9.480442 
1 1 1   11   26   31 o   41.727   4.1303   18.545   3.4234   17.435   4.5360   20.013   5.2181   40.399   5.6140   43.056   6.0597 -2.656780 8.260623 
1 1 1   11   26   32 o   53.803   4.2280   30.434   4.4449   22.782   5.8275   41.079   6.8732   45.654   6.3823   61.953   5.5471 -16.29933 8.455977 
1 1 1   11   26   33 o   22.213   7.7077   5.5069   4.1909   5.5069   4.1909  ?   ?    22.213   7.7077  ?   ?       ?      ? 
1 1 1   11   26   34 o   40.607   8.3388   19.950   6.5396   19.950   6.5396  ?   ?    40.607   8.3388  ?   ?       ?      ? 
1 1 1   11   26   35 o   17.707   5.0992   1.5510   2.7390   4.7223   4.7793   0.0000   3.3423   21.237   8.0947   14.177   6.2036 7.059696 10.19847 
1 1 1   11   26   36 o   24.816   6.1462   7.8115   3.9836   10.010   5.0302   4.1132   6.5241   28.076   8.3503   21.557   9.0209 6.519592 12.29245 
1 1 1   11   26   37 o   29.089   6.7733   11.447   4.5109   13.653   7.0480   9.9162   5.8709   30.983   10.003   27.195   9.1347 3.787958 13.54663 
1 1 1   11   26   38 o   20.709   6.4529   2.9113   4.6606   1.4451   9.9931   3.3188   5.2687   21.805   10.006   19.613   8.1506 2.191626 12.90581 
1 1 1   11   26   39 o   22.472   6.7086   5.1797   5.1340   9.8596   8.1494   2.1000   6.6109   25.651   10.332   19.292   8.5601 6.358025 13.41724 
1 1 1   11   26   40 o   18.626   5.5057   3.1878   3.4062   3.5144   4.3839   2.6901   5.4110   18.630   7.5473   18.622   8.0181 0.8396149E-02 11.01143 
1 1 1   11   26   41 o   17.111   6.9689   2.8813   3.7607   2.8813   3.7607  ?   ?    17.111   6.9689  ?   ?       ?      ? 
1 1 1   11   26   42 o   18.739   5.7241   2.7286   4.3725  -7.3997   8.6186   6.2390   5.0740   16.106   7.8935   21.372   8.2917 -5.265707 11.44816 
1 1 1   11   26   43 o   32.361   5.9641   15.844   3.9581   17.609   5.2211   13.459   6.0694   36.081   7.4859   28.641   9.2866 7.440197 11.92812 
1 1 1   11   27    0 o  218.558   3.5121  480.815   21.686  480.815   21.686  480.815   21.686  218.558   4.9669  218.558   4.9669 -0.000000 0.000000 
1 1 1   11   27    1 o   45.711   3.7504   21.136   3.4286   20.904   4.8454   21.369   4.8521   45.457   5.3297   45.965   5.2780 -0.5083961 7.500875 
1 1 1   11   27    2 f  102.334   3.0506  105.526   6.2414  101.898   8.7901  109.216   8.8637  100.549   4.3711  104.118   4.2566 -3.569069 6.101188 
1 1 1   11   27    3 o   22.413   5.0672   4.6000   2.6642   7.4071   4.0290   2.4188   3.5515   26.512   7.3487   18.315   6.9788 8.196203 10.13446 
1 1 1   11   27    4 o   82.820   3.1164   69.653   5.1238   61.774   7.3879   76.956   7.1122   78.225   4.7222   87.416   4.0680 -9.191277 6.232790 
1 1 1   11   27    5 f   76.676   3.6008   60.214   5.3530   62.816   6.8698   56.192   8.5407   78.928   4.3519   74.424   5.7378 4.504173 7.201531 
1 1 1   11   27    6 o   31.492   5.0290   10.170   3.0362   12.465   4.9316   8.7692   3.8529   34.237   7.4114   28.747   6.7995 5.490658 10.05800 
1 1 1   11   27    7 o  105.531   3.0318  112.347   6.3983  111.992   8.9818  112.713   9.1168  105.367   4.2622  105.695   4.3128 -0.3279572 6.063521 
1 1 1   11   27    8 o   49.643   3.3773   24.463   3.3032   22.406   4.2535   27.590   5.2432   47.092   4.5161   52.193   5.0229 -5.101208 6.754611 
1 1 1   11   27    9 o   22.093   5.2793   4.5866   2.7781   5.8781   4.1680   3.5542   3.7265   24.049   7.6856   20.137   7.2399 3.912003 10.55859 
1 1 1   11   27   10 o  132.127   3.8234  179.204   9.5226  171.871   16.293  183.009   11.736  129.683   6.2817  134.570   4.3605 -4.887405 7.646803 
1 1 1   11   27   11 o   53.582   3.1918   28.960   3.3418   28.640   4.2813   29.459   5.3463   53.269   4.0186   53.895   4.9599 -0.6260529 6.383554 
1 1 1   11   27   12 o  112.841   2.7666  128.878   6.1018  130.344   7.8646  126.660   9.6716  113.762   3.4566  111.920   4.3208 1.842514 5.533251 
1 1 1   11   27   13 f   19.937   4.7374   3.7801   2.3748   5.5134   3.0793   1.2360   3.7307   22.861   6.4533   17.014   6.9373 5.846514 9.474713 
1 1 1   11   27   14 o  131.505   2.8346  176.068   7.2648  180.605   9.3539  169.171   11.533  133.828   3.4948  129.182   4.4638 4.645248 5.669133 
1 1 1   11   27   15 o   38.832   4.0681   16.880   2.8150   20.006   3.5811   11.824   4.5540   44.469   4.0265   33.195   7.0699 11.27383 8.136135 
1 1 1   11   27   16 o   66.417   4.4678   45.067   5.0246   44.780   5.7417   46.004   10.383   66.469   4.3191   66.366   7.8224 0.1029358 8.935585 
1 1 1   11   27   17 o   63.341   4.1426   41.219   5.2425   40.048   7.5117   42.331   7.3200   62.419   6.0172   64.264   5.6953 -1.845081 8.285117 
1 1 1   11   27   18 o   49.847   3.0615   24.646   2.9957   22.358   3.8208   28.297   4.8265   46.959   4.0682   52.735   4.5762 -5.775139 6.123066 
1 1 1   11   27   19 o   26.437   5.1194   7.5585   2.7826   7.2562   4.1214   7.8118   3.7720   25.984   7.5084   26.890   6.9611 -0.9064007 10.23881 
1 1 1   11   27   20 o   63.191   2.8883   40.482   3.5218   40.351   4.4316   40.707   5.8021   63.175   3.5074   63.207   4.5898 -0.3233337E-01 5.776515 
1 1 1   11   27   21 o   88.397   2.7186   77.056   4.6831   70.229   5.8881   88.812   7.7260   83.310   3.5339   93.484   4.1322 -10.17482 5.437242 
1 1 1   11   27   22 o   15.101   4.2196   1.5078   1.7935   2.0351   2.0883   0.0251   3.5016   15.137   5.4219   15.064   6.4672 0.7316113E-01 8.439281 
1 1 1   11   27   23 o   45.942   3.8554   22.237   3.0504   22.639   3.5374   21.071   6.0240   47.184   3.7485   44.700   6.7382 2.483452 7.710720 
1 1 1   11   27   24 o   31.413   4.4564   10.722   2.7327   8.4796   3.9574   12.765   3.7781   27.731   7.1037   35.094   5.3829 -7.362825 8.912803 
1 1 1   11   27   25 o  102.607   2.7356  107.204   5.4474  106.313   6.9056  108.671   8.8633  102.296   3.3753  102.918   4.3060 -0.6220245 5.471246 
1 1 1   11   27   26 o   16.086   4.0057   1.5084   1.5031   0.4587   1.7406   4.5865   2.9806   11.416   4.7104   20.756   6.4804 -9.340759 8.011464 
1 1 1   11   27   27 o   96.227   2.9832   93.862   5.1148   92.115   5.9813   98.615   9.8663   95.201   3.1414   97.253   5.0725 -2.052017 5.966432 
1 1 1   11   27   28 o   32.152   5.0557   11.855   3.2690   15.299   4.4506   7.8196   4.8174   38.018   5.8533   26.286   8.2450 11.73178 10.11142 
1 1 1   11   27   29 o   32.546   4.7527   12.044   3.0422   15.643   4.2306   8.1904   4.3777   38.421   5.5056   26.671   7.7486 11.74969 9.505404 
1 1 1   11   27   30 o   17.379   5.0914   1.4607   2.8984   2.7384   4.3261   0.4202   3.9041   18.932   7.5683   15.826   6.8125 3.106463 10.18279 
1 1 1   11   27   31 o   29.282   7.1331   9.9022   4.1446   9.9022   4.1446  ?   ?    29.282   7.1331  ?   ?       ?      ? 
1 1 1   11   27   32 o   32.643   9.7613   13.726   6.8613   13.726   6.8613  ?   ?    32.643   9.7613  ?   ?       ?      ? 
1 1 1   11   27   33 o   14.865   6.7071  -1.1042   4.2251  -1.1042   4.2251  ?   ?    14.865   6.7071  ?   ?       ?      ? 
1 1 1   11   27   34 o   23.656   4.9579   6.3525   3.1088  -0.3753   4.8005   11.212   4.0799   16.279   7.2534   31.034   6.7611 -14.75557 9.915842 
1 1 1   11   27   35 o   62.565   3.8552   41.070   4.5955   37.197   5.6002   49.056   8.0411   58.893   4.7546   66.237   6.0699 -7.344795 7.710372 
1 1 1   11   27   36 o   51.269   6.6672   36.616   6.2203   26.288   10.054   43.021   7.9175   41.260   11.665   61.277   6.4604 -20.01699 13.33442 
1 1 1   11   27   37 o   36.966   7.6454   18.181   5.9484   30.723   10.347   11.990   7.2700   45.098   11.447   28.835   10.138 16.26297 15.29074 
1 1 1   11   27   38 o   22.010   6.5988   5.3636   4.7409   2.4550   10.279   6.1496   5.3432   21.831   10.071   22.188   8.5294 -0.3568573 13.19757 
1 1 1   11   27   39 o   19.721   5.2474   4.5820   3.1940   6.8742   3.6661  -2.6394   6.5071   23.179   7.1770   16.262   7.6570 6.916950 10.49474 
1 1 1   11   27   40 f   21.975   7.8839   6.4404   4.4170   6.4404   4.4170  ?   ?    21.975   7.8839  ?   ?       ?      ? 
1 1 1   11   27   41 o   20.446   6.4256   4.1331   5.0901   7.3609   8.3430   2.2192   6.4243   22.444   9.8113   18.448   8.3000 3.995958 12.85112 
1 1 1   11   27   42 o   18.110   5.5575   3.1251   3.6856   3.6001   4.6014   2.2751   6.1557   18.176   7.5890   18.044   8.1210 0.1316319 11.11497 
1 1 1   11   28    0 o   88.989   2.5753   79.856   6.4585   79.856   6.4585   79.856   6.4585   88.989   3.6421   88.989   3.6421 -0.000000 0.000000 
1 1 1   11   28    1 o   65.600   3.0422   43.412   3.9345   43.251   5.1453   43.638   6.1056   65.505   3.9274   65.694   4.6470 -0.1887665 6.084307 
1 1 1   11   28    2 f  128.179   2.5651  165.428   6.5746  161.177   9.2724  169.726   9.3235  126.514   3.6646  129.844   3.5903 -3.329803 5.130232 
1 1 1   11   28    3 o   68.036   2.7162   46.482   3.6894   43.478   5.0464   49.932   5.4074   65.682   3.8416   70.389   3.8411 -4.706329 5.432434 
1 1 1   11   28    4 o  110.966   2.5211  123.919   5.5917  125.554   8.0714  122.410   7.7539  111.659   3.6143  110.273   3.5158 1.386314 5.042200 
1 1 1   11   28    5 o   40.571   3.2842   16.647   2.6632   16.879   3.8449   16.433   3.6924   40.837   4.7076   40.306   4.5805 0.5305634 6.568338 
1 1 1   11   28    6 o   16.568   4.4478   0.1240   2.3636   4.7507   3.5704  -3.4855   3.1536   21.823   7.1236   11.313   5.3278 10.51006 8.895605 
1 1 1   11   28    7 o   41.092   3.7304   17.625   2.9791   20.748   4.0363   13.889   4.4152   45.293   4.4558   36.890   5.9842 8.402504 7.460861 
1 1 1   11   28    8 o   19.518   4.9787   3.3352   2.5056   4.0358   3.2902   2.3680   3.8659   20.379   6.8383   18.658   7.2378 1.720926 9.957380 
1 1 1   11   28    9 o   32.991   4.1068   11.422   2.6206   12.972   3.6237   9.7218   3.7943   35.740   5.0695   30.242   6.4623 5.497746 8.213517 
1 1 1   11   28   10 o   70.673   2.8988   50.627   4.0339   51.358   5.2844   49.605   6.2446   71.356   3.7029   69.991   4.4610 1.364334 5.797561 
1 1 1   11   28   11 o   42.687   3.8717   18.579   3.3041   17.865   4.6116   19.332   4.7363   41.840   5.5111   43.535   5.4396 -1.695335 7.743453 
1 1 1   11   28   12 f   20.132   5.1268   3.6004   2.6472   4.0654   3.6987   3.1119   3.7904   20.769   7.2376   19.496   7.2632 1.273117 10.25366 
1 1 1   11   28   13 o   30.314   4.5292   9.7316   2.6537   8.8308   3.5972   10.807   3.9308   28.748   6.4203   31.881   6.3901 -3.133345 9.058342 
1 1 1   11   28   14 o   71.549   3.1483   52.197   4.4739   58.840   6.3028   45.451   6.3517   76.232   4.1340   66.867   4.7495 9.364227 6.296630 
1 1 1   11   28   15 o  152.765   3.8499  237.008   9.8736  235.529   11.238  242.016   20.677  152.665   3.6805  152.865   6.7631 -0.1997986 7.699716 
1 1 1   11   28   16 o   54.853   3.3558   30.513   3.6728   28.384   4.9959   33.017   5.4181   52.783   4.7325   56.923   4.7592 -4.139252 6.711653 
1 1 1   11   28   17 o   72.086   3.5510   53.556   4.9038   54.798   6.1578   51.402   8.1077   73.472   4.1906   70.701   5.7338 2.770996 7.101971 
1 1 1   11   28   18 o   91.185   3.9255   89.671   6.6076   72.952   11.157   98.703   8.2004   83.776   6.6590   98.594   4.1587 -14.81802 7.850942 
1 1 1   11   28   19 o   76.216   3.1197   59.089   4.7507   55.511   6.6176   62.894   6.8242   73.815   4.4825   78.617   4.3402 -4.801468 6.239385 
1 1 1   11   28   20 f   28.257   4.3202   7.9510   2.3164   5.9540   2.8788   11.618   3.9010   23.528   6.0770   32.986   6.1422 -9.457827 8.640402 
1 1 1   11   28   21 o   57.744   3.0973   34.894   3.3827   36.890   4.2294   31.351   5.6353   60.314   3.5062   55.174   5.1069 5.139992 6.194631 
1 1 1   11   28   22 o   87.136   2.7724   76.011   4.6519   72.560   5.7826   82.341   7.8315   84.577   3.4186   89.696   4.3656 -5.119911 5.544817 
1 1 1   11   28   23 f   63.048   2.8743   40.181   3.4762   39.109   4.3171   42.159   5.8623   62.044   3.4790   64.052   4.5762 -2.008205 5.748512 
1 1 1   11   28   24 o   39.194   4.1742   15.970   3.0949   22.224   4.7271   11.278   4.0944   46.295   5.1054   32.092   6.6053 14.20217 8.348370 
1 1 1   11   28   25 o   98.006   3.0784   98.712   6.0292  104.291   8.6231   93.376   8.4332  100.760   4.2790   95.253   4.4267 5.507286 6.156781 
1 1 1   11   28   26 o   46.845   3.0269   22.420   2.7379   21.850   3.4321   23.415   4.5401   46.209   3.7137   47.482   4.7809 -1.272350 6.053797 
1 1 1   11   28   27 f   50.847   3.8025   29.410   3.3342   32.502   3.9810   22.144   6.1025   56.400   3.5292   45.295   6.7364 11.10500 7.604912 
1 1 1   11   28   28 o   17.350   3.9487   2.1721   1.0807   1.8176   1.1446   5.0831   3.2799   13.201   3.9948   21.499   6.8124 -8.297033 7.897310 
1 1 1   11   28   29 o   17.829   7.7029   0.7160   5.0267   0.7160   5.0267  ?   ?    17.829   7.7029  ?   ?       ?      ? 
1 1 1   11   28   30 o   64.526   7.1702   46.530   9.2533   46.530   9.2533  ?   ?    64.526   7.1702  ?   ?       ?      ? 
1 1 1   11   28   31 o   47.738   7.2569   25.865   6.9286   25.865   6.9286  ?   ?    47.738   7.2569  ?   ?       ?      ? 
1 1 1   11   28   32 o   22.157   5.4179   5.1962   3.1114   8.1565   4.4038   2.2456   4.3965   26.094   7.8238   18.221   7.4969 7.873697 10.83582 
1 1 1   11   28   33 o   27.071   5.8310   8.3131   3.4168   5.8049   4.2862   12.686   5.6593   22.432   7.7937   31.710   8.6753 -9.278086 11.66198 
1 1 1   11   28   34 o   16.208   5.0863   0.2269   3.1485   1.1685   3.7261  -2.1242   5.8877   15.929   6.7485   16.487   7.6119 -0.5583963 10.17265 
1 1 1   11   28   35 o   34.968   6.7066   14.199   4.8689   27.632   8.6478   7.9643   5.8913   45.062   9.8659   24.874   9.0871 20.18840 13.41314 
1 1 1   11   28   36 o   26.272   6.9996   9.0176   4.7380   11.007   8.6018   8.1510   5.6769   27.517   10.771   25.026   8.9419 2.491402 13.99924 
1 1 1   11   28   37 o   20.549   5.5374   3.7860   3.1214   1.3674   3.8291   8.5759   5.3887   15.958   6.8039   25.139   8.7384 -9.181488 11.07484 
1 1 1   11   28   38 o   17.816   5.2649   1.6707   3.2252  -1.1976   4.1714   5.9335   5.0853   14.076   6.4619   21.557   8.3138 -7.480560 10.52971 
1 1 1   11   28   39 o   24.540   5.9487   6.6555   3.4425   3.3918   4.1117   14.307   6.2955   18.164   7.3294   30.916   9.3716 -12.75229 11.89735 
1 1 1   11   28   40 o   14.863   4.7733  -0.2479   3.1319   1.0568   4.0529  -2.1822   4.9346   15.458   6.7971   14.268   6.7034 1.189801 9.546520 
1 1 1   11   28   41 f   16.845   5.2210   1.4528   2.8801   0.4430   3.2914   4.7523   5.9498   13.797   6.0911   19.892   8.4813 -6.095864 10.44196 
1 1 1   11   29    0 o   10.658   4.8029   0.5043   3.1001   0.5043   3.1001   0.5043   3.1001   10.658   6.7924   10.658   6.7924 -0.000000 0.000000 
1 1 1   11   29    1 o   32.510   4.2801   11.167   2.6890   9.4723   3.9709   12.603   3.6546   29.800   6.8087   35.219   5.1883 -5.419485 8.560158 
1 1 1   11   29    2 o  101.677   2.5002  104.140   5.0837  105.224   7.2509  103.092   7.1295  102.195   3.5476  101.160   3.5239 1.035156 5.000330 
1 1 1   11   29    3 o   63.008   3.0282   40.625   3.7580   43.694   5.0244   36.729   5.6617   65.812   3.8172   60.204   4.7021 5.608444 6.056482 
1 1 1   11   29    4 o  112.768   2.5356  128.127   5.7175  131.575   8.1609  124.803   8.0127  114.261   3.5712  111.274   3.6004 2.986488 5.071114 
1 1 1   11   29    5 o   31.278   4.3815   10.295   2.6407   9.2062   3.6018   11.560   3.8832   29.433   6.3012   33.123   6.0897 -3.689531 8.762955 
1 1 1   11   29    6 o   94.723   2.7765   92.952   5.1069  103.786   6.7366   78.312   7.8308  101.515   3.3181   87.932   4.4527 13.58212 5.553044 
1 1 1   11   29    7 o   22.218   4.8999   5.0237   2.3716   5.4299   3.7753   4.7589   3.0482   23.008   7.3106   21.427   6.5263 1.581347 9.799864 
1 1 1   11   29    8 o  182.492   2.7368  336.515   9.9885  340.694   14.186  332.406   14.067  183.619   3.8629  181.365   3.8780 2.254349 5.473626 
1 1 1   11   29    9 o   75.265   2.6333   57.215   3.9638   56.687   5.5992   57.745   5.6120   74.914   3.7371   75.616   3.7109 -0.7015228 5.266528 
1 1 1   11   29   10 o   46.657   3.2375   22.063   3.0173   23.656   4.3582   20.596   4.1815   48.282   4.5132   45.032   4.6428 3.250210 6.474963 
1 1 1   11   29   11 o   38.421   3.8421   15.094   2.7529   21.819   4.1643   9.8734   3.6690   46.372   4.4901   30.470   6.2358 15.90185 7.684152 
1 1 1   11   29   12 f   17.382   4.8892   1.6673   2.5782   0.6559   3.6941   2.6278   3.5998   16.234   6.7904   18.530   7.0362 -2.296129 9.778381 
1 1 1   11   29   13 o   64.230   3.4198   41.881   4.3658   48.759   6.3747   35.806   5.9915   69.234   4.6038   59.226   5.0582 10.00790 6.839559 
1 1 1   11   29   14 o   17.879   5.6079  -0.0247   3.2222   0.8453   3.5132  -4.6329   8.0852   16.073   6.6660   19.685   9.0198 -3.612146 11.21573 
1 1 1   11   29   15 o   51.114   4.6650   26.024   4.3792   24.464   5.1815   29.924   8.1932   48.870   5.3013   53.358   7.6775 -4.487919 9.329959 
1 1 1   11   29   16 o   48.743   3.4128   24.831   3.2238   27.246   4.2127   21.417   5.0081   51.817   4.0650   45.670   5.4830 6.146923 6.825512 
1 1 1   11   29   17 o   37.863   4.2289   14.980   2.8598   14.912   3.4289   15.135   5.1834   38.258   4.4813   37.467   7.1731 0.7910461 8.457818 
1 1 1   11   29   18 o  106.390   4.2273  117.662   8.9493  111.092   13.082  123.441   12.269  103.368   6.3280  109.412   5.6069 -6.044014 8.454661 
1 1 1   11   29   19 o   68.988   3.0039   48.607   4.0011   48.780   5.0486   48.315   6.5609   69.333   3.6408   68.643   4.7790 0.6908340 6.007874 
1 1 1   11   29   20 o   61.863   2.9501   38.577   3.5591   36.901   4.5130   41.333   5.7883   60.234   3.7462   63.493   4.5582 -3.258926 5.900140 
1 1 1   11   29   21 o   83.896   2.7376   70.962   4.4466   68.770   5.5866   74.750   7.3451   82.329   3.3929   85.463   4.2973 -3.133560 5.475233 
1 1 1   11   29   22 o   32.669   4.0355   11.010   2.4504   10.333   3.0014   12.364   4.2433   31.652   4.7412   33.686   6.5315 -2.033663 8.070925 
1 1 1   11   29   23 o   21.056   4.5597   5.0226   2.0836   5.9040   2.4060   2.3783   4.1672   23.404   5.2673   18.708   7.4445 4.696926 9.119490 
1 1 1   11   29   24 o   53.855   3.2169   31.577   3.2192   35.602   4.0570   24.734   5.2896   59.114   3.4315   48.597   5.4424 10.51746 6.433879 
1 1 1   11   29   25 o   17.438   4.3488   2.7813   1.8472   2.1969   2.3354   3.7578   3.0188   15.675   5.7219   19.201   6.5503 -3.525719 8.697503 
1 1 1   11   29   26 f   40.384   5.7160   21.875   4.0897   11.203   7.5439   26.318   4.8670   30.536   10.355   50.231   4.8446 -19.69529 11.43200 
1 1 1   11   29   27 o   42.720   4.5310   19.029   3.8713   19.029   3.8713  ?   ?    42.720   4.5310  ?   ?       ?      ? 
1 1 1   11   29   28 o   63.642   3.9978   41.961   5.0886   41.961   5.0886  ?   ?    63.642   3.9978  ?   ?       ?      ? 
1 1 1   11   29   29 o   30.126   7.4773   10.598   4.4898   10.598   4.4898  ?   ?    30.126   7.4773  ?   ?       ?      ? 
1 1 1   11   29   30 o   46.679   3.9813   23.424   3.7005   21.766   4.9566   25.511   5.5622   44.897   5.5200   48.461   5.7388 -3.564575 7.962681 
1 1 1   11   29   31 o   29.170   5.6087   9.7471   3.3050   13.218   5.4150   7.6865   4.1722   32.909   8.2383   25.431   7.6133 7.478050 11.21746 
1 1 1   11   29   32 o   43.441   4.8285   21.111   4.1498   19.273   5.4096   23.739   6.4689   41.398   6.5336   45.483   7.1113 -4.084564 9.657024 
1 1 1   11   29   33 o   29.965   6.9149   9.4580   4.7379   21.519   8.7301   4.4224   5.6409   38.692   10.848   21.237   8.5786 17.45501 13.82978 
1 1 1   11   29   34 o   32.833   7.5470   15.841   5.5807   16.829   9.2099   15.267   7.0153   32.687   11.418   32.980   9.8720 -0.2930374 15.09391 
1 1 1   11   29   35 o   25.566   6.9480   8.2006   4.6302   10.500   8.7891   7.3172   5.4473   27.088   10.801   24.044   8.7425 3.044764 13.89608 
1 1 1   11   29   36 o   30.487   5.8600   10.356   3.8504   4.9063   4.7007   21.469   6.7125   20.638   7.9862   40.336   8.5778 -19.69845 11.72000 
1 1 1   11   29   37 o   23.576   5.7619   6.7900   3.2947   4.3298   4.1535   10.965   5.4107   19.388   7.5061   27.764   8.7438 -8.376003 11.52372 
1 1 1   11   29   38 o   16.779   5.2730   1.0066   3.2357   0.5817   3.8216   2.0827   6.0812   14.982   6.5939   18.577   8.2303 -3.594852 10.54602 
1 1 1   11   29   39 o   15.633   6.8322   1.2714   4.0436   1.2714   4.0436  ?   ?    15.633   6.8322  ?   ?       ?      ? 
1 1 1   11   29   40 o   18.920   6.0517   2.8801   4.4269   0.0000   10.090   3.5666   4.9263   19.370   9.2641   18.470   7.7891 0.8997231 12.10347 
1 1 1   11   30    0 o   67.826   2.8411   46.748   5.4106   46.748   5.4106   46.748   5.4106   67.826   4.0179   67.826   4.0179 -0.000000 0.000000 
1 1 1   11   30    1 o   96.944   2.4995   94.846   4.8280   84.358   6.7414  105.890   6.9176   91.403   3.6877  102.485   3.3749 -11.08288 4.998937 
1 1 1   11   30    2 o   15.778   4.3851   0.9361   2.1877  -1.3822   3.1165   3.1882   3.0716   12.889   5.7907   18.668   6.5868 -5.779776 8.770283 
1 1 1   11   30    3 o   48.614   3.3932   23.838   3.2516   22.962   4.2203   25.117   5.1007   47.582   4.4348   49.646   5.1370 -2.064457 6.786476 
1 1 1   11   30    4 o   70.369   2.9933   50.564   4.1344   52.488   5.4162   47.878   6.4000   72.081   3.7570   68.656   4.6609 3.425461 5.986589 
1 1 1   11   30    5 o   71.254   2.9804   52.024   4.1564   54.749   5.4376   48.196   6.4462   73.629   3.6926   68.879   4.6794 4.750534 5.960836 
1 1 1   11   30    6 o   21.317   4.6231   4.3027   2.2598   7.0225   3.4253   2.2066   3.0070   25.616   6.6346   17.018   6.4400 8.597263 9.246126 
1 1 1   11   30    7 o  100.759   2.5011  102.405   5.0381  106.654   7.2026   98.334   7.0498  102.814   3.5028   98.705   3.5712 4.109283 5.002244 
1 1 1   11   30    8 o   61.927   2.7376   38.839   3.3846   37.464   4.8774   40.116   4.7006   60.843   4.0082   63.010   3.7301 -2.166653 5.475267 
1 1 1   11   30    9 o   81.639   2.5892   67.345   4.2255   64.572   5.9431   70.180   6.0088   79.926   3.7179   83.351   3.6045 -3.425278 5.178342 
1 1 1   11   30   10 o  105.760   2.5409  113.051   5.3732  113.728   7.5286  112.348   7.6711  106.096   3.5480  105.423   3.6382 0.6732025 5.081830 
1 1 1   11   30   11 o   41.466   3.5213   17.480   2.9095   18.408   4.3430   16.724   3.9189   42.436   5.1171   40.495   4.8388 1.941536 7.042655 
1 1 1   11   30   12 o  168.736   2.7083  288.445   9.1356  295.777   12.849  280.949   12.992  170.945   3.7582  166.527   3.9008 4.417465 5.416625 
1 1 1   11   30   13 o   74.923   2.5928   56.783   3.8840   58.862   5.5389   54.772   5.4478   76.281   3.6306   73.566   3.7027 2.714592 5.185677 
1 1 1   11   30   14 o   40.226   5.8818   13.267   3.9254   9.7000   4.3680   28.241   8.9498   29.846   7.3552   50.607   9.1807 -20.76030 11.76366 
1 1 1   11   30   15 o   71.889   3.6045   50.471   4.8877   60.480   8.7698   45.961   5.8868   76.590   5.7252   67.187   4.3809 9.403000 7.209011 
1 1 1   11   30   16 o   42.721   3.6232   18.625   3.0592   18.055   4.0039   19.425   4.7418   42.014   4.7649   43.428   5.4594 -1.413574 7.246353 
1 1 1   11   30   17 o   48.712   4.1727   24.558   4.0572   23.093   5.5314   26.264   5.9690   47.157   5.8649   50.267   5.9372 -3.109818 8.345499 
1 1 1   11   30   18 o   65.936   3.6706   44.950   4.7030   45.131   5.9960   44.662   7.5817   66.362   4.5177   65.511   5.7866 0.8512039 7.341272 
1 1 1   11   30   19 o   27.279   4.5504   7.7876   2.3897   6.6261   3.0117   9.7621   3.9267   24.693   6.1211   29.865   6.7346 -5.172358 9.100721 
1 1 1   11   30   20 o   45.400   3.2489   20.692   2.8375   19.413   3.5127   23.093   4.8136   43.578   4.0304   47.223   5.0967 -3.644539 6.497742 
1 1 1   11   30   21 o   27.974   4.5235   8.2451   2.3487   7.6244   2.8411   9.5849   4.1744   26.590   5.5262   29.358   7.1631 -2.767521 9.047014 
1 1 1   11   30   22 o   43.469   3.5243   17.684   2.8368   14.893   3.3343   25.000   5.3985   38.045   4.3820   48.892   5.5208 -10.84704 7.048517 
1 1 1   11   30   23 o   36.235   3.9374   13.570   2.7440   10.796   3.5752   17.548   4.2805   31.513   5.8910   40.957   5.2256 -9.443991 7.874720 
1 1 1   11   30   24 o   60.145   3.3037   37.418   3.9227   36.823   5.1365   38.251   6.0762   59.740   4.2991   60.551   5.0175 -0.8109550 6.607353 
1 1 1   11   30   25 o   57.474   4.9847   33.230   4.3969   31.590   4.8219   41.326   10.711   55.184   4.3689   59.764   8.9612 -4.579617 9.969452 
1 1 1   11   30   26 o   62.332   3.6205   39.947   4.5135   39.947   4.5135  ?   ?    62.332   3.6205  ?   ?       ?      ? 
1 1 1   11   30   27 o   22.039   5.4750   5.3812   2.4055   5.3812   2.4055  ?   ?    22.039   5.4750  ?   ?       ?      ? 
1 1 1   11   30   28 o   78.676   3.3343   65.639   4.7039   66.359   5.5726   63.852   8.7735   80.332   3.4685   77.021   5.6955 3.310814 6.668567 
1 1 1   11   30   29 o   11.304   3.4641   0.3073   1.2252   0.7071   1.3414  -1.7059   3.0101   10.656   4.2289   11.952   5.4878 -1.296212 6.928233 
1 1 1   11   30   30 o   24.539   5.6423   6.4404   3.2964   3.3925   4.2843   10.863   5.1606   19.368   7.5976   29.709   8.3437 -10.34041 11.28457 
1 1 1   11   30   31 o   29.040   6.8479   11.421   4.4664   8.0731   10.248   12.206   4.9625   26.492   11.206   31.588   7.8738 -5.096277 13.69579 
1 1 1   11   30   32 o   25.296   6.7394   7.9646   4.1688   5.4892   10.483   8.4296   4.5435   24.599   10.864   25.992   7.9781 -1.393759 13.47877 
1 1 1   11   30   33 f   18.960   6.1118  -0.0185   4.8037   0.9333   8.4734  -0.4693   5.8312   20.644   9.3847   17.275   7.8324 3.368446 12.22366 
1 1 1   11   30   34 o   18.832   5.4851   2.9765   3.3163   2.8533   4.4305   3.1334   5.0012   18.425   7.5441   19.238   7.9645 -0.8132038 10.97027 
1 1 1   11   30   35 o   36.508   5.4455   14.383   4.0636   6.4430   4.9601   30.589   7.0863   22.545   8.3267   50.472   7.0201 -27.92638 10.89106 
1 1 1   11   30   36 o   19.423   4.8418   2.5598   3.2273   9.1936   4.1953  -7.0569   5.0511   26.467   7.5521   12.380   6.0611 14.08703 9.683507 
1 1 1   11   30   37 o   35.179   5.2056   14.870   3.9546   5.4291   5.1164   28.880   6.2327   20.980   8.2802   49.379   6.3111 -28.39879 10.41113 
1 1 1   11   30   38 o   14.271   6.2695   0.6488   3.4415   0.6488   3.4415  ?   ?    14.271   6.2695  ?   ?       ?      ? 
1 1 1   11   30   39 o   21.416   6.3348   6.3220   4.4969   4.7597   8.2205   6.9892   5.3719   20.752   9.3598   22.080   8.5389 -1.327812 12.66960 
1 1 1   11   31    0 f  125.974   2.5740  159.899   9.1545  159.899   9.1545  159.899   9.1545  125.974   3.6402  125.974   3.6402 -0.000000 0.000000 
1 1 1   11   31    1 o   72.937   2.9921   53.833   4.3077   53.305   5.6428   54.569   6.6691   72.588   3.8869   73.287   4.5500 -0.6993866 5.984143 
1 1 1   11   31    2 f   55.481   3.7824   32.571   3.8884   34.773   4.7860   28.295   6.6696   58.589   4.0843   52.372   6.3675 6.217438 7.564876 
1 1 1   11   31    3 o   59.278   3.2819   35.497   3.8694   33.594   5.1573   37.949   5.8528   57.505   4.4842   61.051   4.7934 -3.545769 6.563894 
1 1 1   11   31    4 o   84.263   2.9484   71.276   4.8921   76.014   7.7200   68.096   6.3239   86.495   4.4627   82.031   3.8545 4.463715 5.896848 
1 1 1   11   31    5 o   53.659   3.0226   29.256   3.2402   30.115   4.5227   28.350   4.6443   54.492   4.1498   52.826   4.3959 1.666065 6.045219 
1 1 1   11   31    6 o   32.523   4.1290   11.052   2.6291   11.386   3.6825   10.704   3.7548   33.319   5.5260   31.727   6.1365 1.592672 8.257904 
1 1 1   11   31    7 o   33.770   4.2258   11.918   2.7773   11.858   3.7327   11.992   4.1569   34.002   5.4889   33.537   6.4268 0.4651604 8.451684 
1 1 1   11   31    8 o   50.646   3.0596   26.077   3.0938   27.988   4.3970   24.204   4.3539   52.510   4.1868   48.782   4.4626 3.728233 6.119192 
1 1 1   11   31    9 o   35.786   3.8024   13.316   2.6373   11.251   3.6778   15.501   3.7838   32.597   5.8540   38.974   4.8543 -6.376865 7.604797 
1 1 1   11   31   10 o   33.344   4.3342   11.964   2.7766   8.8359   4.0006   14.871   3.8568   28.554   7.0405   38.134   5.0570 -9.579247 8.668413 
1 1 1   11   31   11 o   75.378   2.6944   57.582   4.0604   59.378   5.7433   55.788   5.7413   76.568   3.7504   74.187   3.8695 2.380806 5.388744 
1 1 1   11   31   12 o   61.123   2.7955   37.996   3.3951   43.440   4.8453   32.745   4.7587   65.489   3.6993   56.756   4.1922 8.733212 5.591050 
1 1 1   11   31   13 o   26.592   5.5173   7.4474   2.9761   7.0778   3.6060   8.2368   5.2703   25.571   6.8936   27.613   8.6164 -2.042263 11.03468 
1 1 1   11   31   14 o   25.247   4.9205   6.9229   2.5544   6.7251   3.8571   7.0775   3.4092   24.950   7.2812   25.543   6.6204 -0.5935993 9.841076 
1 1 1   11   31   15 o   50.235   3.7305   26.200   3.7226   23.251   5.3363   28.996   5.1956   47.355   5.6344   53.115   4.8908 -5.760391 7.461040 
1 1 1   11   31   16 o   99.340   2.8162  100.462   5.5185  101.439   8.5537   99.766   7.2227   99.600   4.2940   99.081   3.6448 0.5187683 5.632366 
1 1 1   11   31   17 o   49.036   3.4895   25.044   3.3009   23.722   5.3458   25.858   4.1965   47.770   5.5953   50.301   4.1713 -2.531319 6.979078 
1 1 1   11   31   18 o   73.625   3.3881   55.902   4.5173   55.898   5.3629   55.911   8.3813   74.103   3.6186   73.147   5.7291 0.9558868 6.776138 
1 1 1   11   31   19 o   57.636   3.2168   34.742   3.6235   31.057   5.5649   37.454   4.7743   54.735   5.0835   60.536   3.9433 -5.800777 6.433642 
1 1 1   11   31   20 o  105.344   3.0132  113.760   6.3422  110.101   8.7369  117.835   9.2212  103.584   4.2173  107.103   4.3048 -3.519058 6.026363 
1 1 1   11   31   21 o   36.993   4.2485   14.856   3.0212   16.197   4.0796   13.228   4.4958   39.377   5.1802   34.609   6.7354 4.767735 8.497084 
1 1 1   11   31   22 o   18.517   5.7029   1.0799   2.5891   1.0232   2.7341   1.5728   8.0597   14.515   5.9320   22.519   9.7418 -8.003394 11.40574 
1 1 1   11   31   23 o   61.048   3.8802   38.306   4.7376   38.306   4.7376  ?   ?    61.048   3.8802  ?   ?       ?      ? 
1 1 1   11   31   24 o   19.171   6.3247   3.9026   2.8145   3.9026   2.8145  ?   ?    19.171   6.3247  ?   ?       ?      ? 
1 1 1   11   31   25 o   10.563   4.8615  -1.5718   2.3779  -1.5718   2.3779  ?   ?    10.563   4.8615  ?   ?       ?      ? 
1 1 1   11   31   26 o   40.774   3.3446   17.357   2.6185   17.053   3.2672   17.902   4.3784   40.551   4.0286   40.997   5.3400 -0.4459267 6.689182 
1 1 1   11   31   27 o   17.790   4.4091   3.0221   1.7981   2.6379   2.1269   3.9849   3.3667   16.078   5.4981   19.502   6.8944 -3.424097 8.818274 
1 1 1   11   31   28 o   54.968   4.0760   32.761   3.7279   32.689   4.2486   33.000   7.7717   56.111   3.7858   53.824   7.2196 2.287804 8.151989 
1 1 1   11   31   29 o   24.152   4.9208   7.2082   2.4605   8.0533   2.8536   4.7589   4.8579   26.879   5.4981   21.426   8.1626 5.453236 9.841578 
1 1 1   11   31   30 o   24.825   4.5974   6.4575   2.0173   5.7870   2.2862   8.8154   4.2871   22.760   5.1432   26.891   7.6219 -4.131350 9.194880 
1 1 1   11   31   31 o   30.384   7.4593   9.9598   4.8149   22.404   10.341   6.5154   5.4406   37.446   12.120   23.321   8.6992 14.12470 14.91869 
1 1 1   11   31   32 o   21.434   5.5414   5.1654   3.2886   2.1782   4.9144   7.5879   4.4256   18.276   7.7469   24.592   7.9256 -6.316010 11.08287 
1 1 1   11   31   33 o   19.247   5.2718   3.7933   2.9590   4.9214   3.8325   2.1283   4.6562   20.599   7.3484   17.895   7.5608 2.704309 10.54351 
1 1 1   11   31   34 o   16.285   5.0312   0.9074   3.1477   2.6328   3.6956  -3.6519   6.0074   17.191   6.9438   15.380   7.2825 1.810987 10.06231 
1 1 1   11   31   35 o   21.183   5.4646   5.7045   3.2124   7.6287   4.0626   2.4939   5.2477   24.106   7.5735   18.260   7.8795 5.846514 10.92913 
1 1 1   11   31   36 o   16.140   5.0409  -2.0382   2.8618  -4.7849   3.2961   6.3720   5.7676   10.227   4.9839   22.053   8.7637 -11.82667 10.08174 
1 1 1   11   31   37 f   20.117   7.5663   5.2377   4.1327   5.2377   4.1327  ?   ?    20.117   7.5663  ?   ?       ?      ? 
1 1 1   11   31   38 o   11.713   4.0053  -4.3172   2.8324  -4.1612   3.7472  -4.5252   4.3262   11.306   5.4633   12.119   5.8585 -0.8127155 8.010607 
1 1 1   11   32    0 o   21.505   6.3544   6.6865   3.8484   6.6865   3.8484   6.6865   3.8484   21.505   8.9865   21.505   8.9865 -0.000000 0.000000 
1 1 1   11   32    1 o   27.178   5.3002   8.0007   2.9786   7.5181   4.2535   8.4651   4.1725   26.421   7.6256   27.936   7.3633 -1.515270 10.60035 
1 1 1   11   32    2 o   78.607   2.6420   62.522   4.1528   60.827   5.8201   64.280   5.9271   77.518   3.7540   79.697   3.7186 -2.178566 5.283978 
1 1 1   11   32    3 f   63.308   2.8931   40.681   3.6564   37.565   5.1340   43.887   5.2085   60.819   4.2208   65.798   3.9579 -4.979721 5.786202 
1 1 1   11   32    4 o   40.596   3.7141   16.988   2.9913   15.805   4.4190   17.988   4.0639   39.211   5.6349   41.982   4.8400 -2.771347 7.428197 
1 1 1   11   32    5 o   24.430   4.9088   5.9759   2.5551   8.9710   4.0081   3.9256   3.3162   28.773   7.0181   20.086   6.8654 8.686769 9.817657 
1 1 1   11   32    6 f  146.597   2.6161  217.529   7.6696  214.899   10.764  220.241   10.931  145.700   3.6938  147.494   3.7056 -1.794205 5.232204 
1 1 1   11   32    7 o   22.390   4.9041   5.2429   2.4437   4.3623   3.5029   6.0777   3.4107   20.952   7.0559   23.828   6.8127 -2.875471 9.808129 
1 1 1   11   32    8 o   53.331   2.9665   28.868   3.1567   31.737   4.5534   26.214   4.3800   55.903   4.0726   50.759   4.3145 5.143768 5.933082 
1 1 1   11   32    9 o   87.541   2.9531   77.661   5.0777   76.560   6.5682   79.297   8.0050   86.903   3.7790   88.179   4.5391 -1.275673 5.906282 
1 1 1   11   32   10 o   85.551   3.0725   73.122   5.0470   69.606   6.2463   79.735   8.5661   82.843   3.7700   88.260   4.8528 -5.416672 6.145075 
1 1 1   11   32   11 o  104.573   2.5755  110.889   5.3859  109.975   7.5506  111.835   7.6848  104.141   3.6252  105.004   3.6593 -0.8632278 5.150941 
1 1 1   11   32   12 o   57.789   3.3961   32.504   3.7514   28.667   4.5697   40.433   6.5696   52.977   4.3129   62.601   5.2471 -9.624798 6.792171 
1 1 1   11   32   13 o   41.307   4.5375   17.775   3.6790   17.194   4.7373   18.657   5.8398   40.636   5.8289   41.979   6.9557 -1.342220 9.075070 
1 1 1   11   32   14 o   79.026   2.9178   64.141   4.5369   61.528   6.9928   66.040   5.9620   77.467   4.5134   80.584   3.6992 -3.116539 5.835645 
1 1 1   11   32   15 o   45.565   5.3144   25.511   3.8308   17.155   7.5076   28.452   4.4543   38.398   9.7537   52.732   4.2235 -14.33399 10.62888 
1 1 1   11   32   16 o   27.847   5.1932   8.6521   2.9439   7.8789   4.2115   9.3908   4.1166   26.613   7.5581   29.082   7.1242 -2.468542 10.38649 
1 1 1   11   32   17 o   36.381   5.0542   12.580   3.2173   19.934   6.4312   10.126   3.7157   42.288   7.8974   30.474   6.3097 11.81453 10.10849 
1 1 1   11   32   18 o   27.141   5.1013   8.9313   3.2732   1.2183   5.8618   12.426   3.9457   19.858   8.4410   34.424   5.7310 -14.56607 10.20267 
1 1 1   11   32   19 f   21.594   6.2958   2.7323   3.2200   2.4076   3.4605   4.8276   8.7913   17.637   6.8466   25.551   10.568 -7.913790 12.59169 
1 1 1   11   32   20 o   24.061   6.3220   2.6815   2.6439   1.6121   2.7774   13.012   8.6323   15.434   6.0977   32.688   11.077 -17.25455 12.64408 
1 1 1   11   32   21 o   24.524   6.2634   5.6176   2.8481   5.5069   3.0079   6.5771   8.8579   22.331   6.4019   26.717   10.767 -4.385284 12.52676 
1 1 1   11   32   22 o   70.307   4.6398   52.834   4.8548   52.415   5.3303   54.873   11.760   71.402   3.7326   69.211   8.4957 2.191544 9.279526 
1 1 1   11   32   23 o   15.536   4.5458   0.7812   2.4296   2.6480   3.2659  -1.5324   3.6358   17.512   6.6867   13.560   6.1599 3.951952 9.091544 
1 1 1   11   32   24 o   30.070   4.3226   10.104   2.5077   10.244   3.4282   9.9421   3.6777   30.435   5.8404   29.705   6.3742 0.7298317 8.645271 
1 1 1   11   32   25 o   51.551   3.1065   27.916   3.1776   29.253   4.3065   26.319   4.7081   53.076   4.0569   50.025   4.7057 3.050938 6.213034 
1 1 1   11   32   26 o   26.878   4.8776   8.2098   2.5141   7.8296   3.0539   9.0093   4.4287   26.335   5.9395   27.420   7.7387 -1.084824 9.755237 
1 1 1   11   32   27 o   25.282   4.9084   7.2691   2.4017   7.0382   2.8509   7.8338   4.4578   24.989   5.8093   25.574   7.9133 -0.5849857 9.816748 
1 1 1   11   32   28 o   23.805   6.3990   6.5558   4.2455   2.2001   8.3137   8.0924   4.9379   21.907   9.6750   25.704   8.3775 -3.797243 12.79795 
1 1 1   11   32   29 o   34.013   4.9247   13.061   3.0806   11.843   3.7452   15.609   5.4170   32.251   6.0299   35.775   7.7879 -3.523533 9.849407 
1 1 1   11   32   30 o   18.601   4.4432   3.0212   1.6502   2.3013   1.8419   5.9496   3.7148   14.902   5.1157   22.300   7.2662 -7.397576 8.886396 
1 1 1   11   32   31 o   18.893   4.9545   3.3242   2.7630  -0.1802   4.1060   6.2240   3.7351   15.120   6.7236   22.666   7.2787 -7.545938 9.908922 
1 1 1   11   32   32 o   17.571   5.1402   2.3099   2.8373   2.9380   4.7776   1.9677   3.5265   18.771   7.7786   16.371   6.7215 2.399944 10.28033 
1 1 1   11   32   33 o   19.274   5.3194   3.9614   2.9053   4.8571   4.6507   3.3880   3.7207   20.437   7.9364   18.111   7.0851 2.326328 10.63887 
1 1 1   11   32   34 o   16.251   5.0896   0.7178   3.2610  -0.0414   4.3896   1.6530   4.8716   15.271   6.8661   17.230   7.5150 -1.959754 10.17929 
1 1 1   11   32   35 o   17.440   5.1964   2.5202   3.1106   1.7117   4.5926   3.2054   4.2280   16.866   7.3258   18.014   7.3717 -1.147932 10.39271 
1 1 1   11   32   36 o   18.478   5.3653   3.7003   3.2158   2.4328   4.6755   4.8381   4.4300   17.302   7.4515   19.655   7.7214 -2.353405 10.73057 
1 1 1   11   32   37 o   16.925   5.4615   0.2272   4.3163   3.4232   4.9332 -10.2088   8.9143   18.353   7.7698   15.497   7.6774 2.856232 10.92307 
1 1 1   11   33    0 o   21.667   6.1097   6.6563   3.6073   6.6563   3.6073   6.6563   3.6073   21.667   8.6404   21.667   8.6404 -0.000000 0.000000 
1 1 1   11   33    1 o   68.851   3.0051   47.358   4.0890   53.923   6.4132   42.862   5.3077   72.754   4.4075   64.948   4.0861 7.805710 6.010150 
1 1 1   11   33    2 o   52.754   3.4668   28.591   3.5972   27.819   5.5734   29.142   4.7095   52.025   5.3564   53.483   4.4027 -1.458012 6.933634 
1 1 1   11   33    3 o   26.770   5.3012   7.8640   2.8717   7.0599   4.9626   8.2689   3.5211   25.872   8.3981   27.669   6.4718 -1.797365 10.60246 
1 1 1   11   33    4 o   14.493   4.4416  -0.5961   2.4525   0.9971   3.3716  -2.3862   3.5739   15.931   6.5618   13.054   5.9879 2.876994 8.883217 
1 1 1   11   33    5 o   56.235   3.0609   32.232   3.4401   33.784   4.8858   30.706   4.8445   57.599   4.2413   54.872   4.4144 2.727329 6.121717 
1 1 1   11   33    6 o   46.686   3.2881   22.298   3.0673   22.132   4.4234   22.452   4.2571   46.494   4.7570   46.878   4.5407 -0.3837929 6.576212 
1 1 1   11   33    7 o   27.991   4.4759   8.6472   2.6889   3.2422   3.8848   13.618   3.7255   19.601   7.3430   36.381   5.1201 -16.78062 8.951822 
1 1 1   11   33    8 o   39.143   4.2379   14.918   3.1137   22.551   5.2612   10.804   3.8628   46.638   5.6405   31.648   6.3264 14.98960 8.475745 
1 1 1   11   33    9 o  102.568   3.0620  108.946   6.0498  102.095   9.8082  113.153   7.6861   99.600   4.9238  105.535   3.6415 -5.935005 6.124036 
1 1 1   11   33   10 o   49.552   3.4739   23.697   3.3292   34.173   5.5225   17.717   4.1727   57.652   4.7895   41.452   5.0331 16.20029 6.947798 
1 1 1   11   33   11 o   78.019   3.1702   63.130   4.7165   59.809   7.8445   65.010   5.9026   76.085   5.1550   79.952   3.6913 -3.866798 6.340363 
1 1 1   11   33   12 o   17.121   5.4442  -2.0070   3.5575  -3.0728   4.2423   0.5186   6.5303   13.908   6.4365   20.333   8.7823 -6.425195 10.88844 
1 1 1   11   33   13 o   24.628   5.4335   6.9292   2.9355   3.6976   5.8097   8.0371   3.4017   22.164   8.7994   27.091   6.3768 -4.927259 10.86705 
1 1 1   11   33   14 o   52.111   6.8692   32.544   6.7711   39.957   9.0546   23.140   10.199   60.870   7.4376   43.352   11.551 17.51823 13.73844 
1 1 1   11   33   15 o   55.130   4.1104   31.127   4.5321   31.127   4.5321  ?   ?    55.130   4.1104  ?   ?       ?      ? 
1 1 1   11   33   16 o   23.656   5.8518   5.7345   3.0453   5.9637   3.4186   4.8535   6.7016   23.317   6.8710   23.994   9.4744 -0.6770172 11.70365 
1 1 1   11   33   17 o   12.706   5.7938  -1.8003   3.2844  -1.8003   3.2844  ?   ?    12.706   5.7938  ?   ?       ?      ? 
1 1 1   11   33   18 o   30.091   6.3998   9.4548   3.1719   9.1635   3.3868   11.535   9.0493   28.910   6.0527   31.272   11.278 -2.362772 12.79967 
1 1 1   11   33   19 o   28.455   6.9272   4.7266   5.4695  -3.4332   6.8216   19.415   9.1524   17.826   8.2161   39.084   11.155 -21.25861 13.85444 
1 1 1   11   33   20 o   65.139   3.2004   43.292   4.0899   48.675   6.5838   39.909   5.2191   68.194   4.8273   62.084   4.2032 6.109306 6.400740 
1 1 1   11   33   21 o   40.875   3.8091   17.742   3.0516   17.721   3.9495   17.775   4.8069   41.089   4.8060   40.661   5.9109 0.4273186 7.618202 
1 1 1   11   33   22 o   87.834   2.6329   79.513   4.6181   78.469   6.3409   80.692   6.7393   87.286   3.6323   88.383   3.8125 -1.097496 5.265839 
1 1 1   11   33   23 f   54.045   3.4981   30.355   3.7455   34.585   5.8048   27.337   4.9026   57.142   5.0793   50.949   4.8113 6.193569 6.996278 
1 1 1   11   33   24 o   20.279   4.6482   4.0696   2.4096   7.3512   3.4344   0.8880   3.3816   25.253   6.6913   15.304   6.4536 9.949267 9.296406 
1 1 1   11   33   25 o   35.622   4.1996   14.021   2.9215   15.156   4.1802   12.938   4.0848   37.403   5.5880   33.842   6.2707 3.560997 8.399270 
1 1 1   11   33   26 o   27.018   5.0983   8.6628   2.8030   8.9869   3.7483   8.2515   4.2220   27.775   6.7943   26.260   7.6031 1.514835 10.19655 
1 1 1   11   33   27 o   29.449   5.3166   10.868   2.9742   11.553   3.4099   8.6926   6.0810   32.686   5.2162   26.213   9.2659 6.472811 10.63321 
1 1 1   11   33   28 o   30.365   5.1026   9.6381   2.4867   8.8575   2.7293   13.452   6.0328   28.731   4.7497   31.998   9.0326 -3.266550 10.20529 
1 1 1   11   33   29 o   51.382   4.1469   29.879   4.1912   25.329   6.0901   33.972   5.7767   47.020   6.4761   55.744   5.1814 -8.724628 8.293767 
1 1 1   11   33   30 o   87.565   2.6566   74.833   4.4856   56.870   5.5640  108.185   7.5814   73.581   3.7809  101.548   3.7329 -27.96690 5.313146 
1 1 1   11   33   31 o   48.015   2.9901   21.486   2.6815   15.224   3.1983   36.303   4.9196   37.738   4.2376   58.292   4.2198 -20.55395 5.980258 
1 1 1   11   33   32 o   22.305   5.2145   6.3050   2.8045   4.3684   4.0541   8.0825   3.8839   19.500   7.4487   25.111   7.2995 -5.610584 10.42906 
1 1 1   11   33   33 o   31.465   5.1644   12.547   3.1757   12.788   4.7645   12.354   4.2600   31.406   7.6463   31.524   6.9440 -0.1181622 10.32879 
1 1 1   11   33   34 o   33.019   5.0029   15.971   4.1551   1.4604   6.3714   26.710   5.4810   18.142   8.2082   47.896   5.7218 -29.75342 10.00571 
1 1 1   11   33   35 o   18.636   5.4528   3.6637   3.4530   0.9900   5.4540   5.4523   4.4608   16.861   7.6132   20.411   7.8086 -3.550802 10.90570 
1 1 1   11   33   36 f   16.274   5.4621  -1.1128   3.8319  -1.5511   4.2730   0.6876   8.6595   13.693   6.3839   18.855   8.8648 -5.162416 10.92418 
1 1 1   11   34    0 o   93.902   3.4025   90.088   8.9865   90.088   8.9865   90.088   8.9865   93.902   4.8118   93.902   4.8118 -0.000000 0.000000 
1 1 1   11   34    1 o   23.714   6.1134   4.9707   4.0434   0.6443   6.1569   8.2518   5.3617   19.992   8.5790   27.436   8.7118 -7.443716 12.22678 
1 1 1   11   34    2 o   50.619   4.7095   26.990   4.7364   23.175   6.5786   31.095   6.8247   46.757   7.0348   54.481   6.2634 -7.723709 9.419022 
1 1 1   11   34    3 o   29.265   7.1911   9.3875   5.2173   5.7092   8.9391   11.288   6.4252   26.994   10.842   31.535   9.4493 -4.541100 14.38220 
1 1 1   11   34    4 o   50.681   6.1187   29.106   5.4747   26.459   9.8096   30.303   6.5977   47.540   10.592   53.822   6.1292 -6.282326 12.23735 
1 1 1   11   34    5 o   21.744   5.7027   1.3816   3.7056  -3.6026   4.7286   9.3138   5.9653   14.546   6.7560   28.941   9.1890 -14.39577 11.40531 
1 1 1   11   34    6 o   60.391   3.9460   37.524   4.7071   30.104   6.3594   46.517   7.0005   53.707   5.9204   67.075   5.2184 -13.36838 7.891963 
1 1 1   11   34    7 o   29.998   6.2429   9.6374   4.2517   5.0515   5.8010   14.960   6.2498   23.685   8.9501   36.311   8.7057 -12.62549 12.48571 
1 1 1   11   34    8 o   25.079   5.5567   2.8613   3.7483  -3.5270   4.6590   14.584   6.3111   14.431   6.7041   35.727   8.8636 -21.29609 11.11348 
1 1 1   11   34    9 o   26.253   5.4122   7.6552   2.9328   7.9008   3.5963   7.1677   5.0673   26.784   6.7192   25.723   8.4865 1.060707 10.82443 
1 1 1   11   34   10 o   78.899   4.0653   67.255   5.3461   69.222   6.1345   61.044   10.901   82.398   3.7225   75.401   7.2285 6.996979 8.130646 
1 1 1   11   34   11 o   58.639   4.3164   34.680   4.3851   33.201   5.0282   39.377   8.9615   56.838   4.4233   60.441   7.4134 -3.603668 8.632762 
1 1 1   11   34   12 o   83.463   4.0540   71.006   6.3675   67.385   7.7098   78.777   11.294   80.782   4.7720   86.145   6.5551 -5.363693 8.108070 
1 1 1   11   34   13 o   96.939   4.4787   96.843   8.6832   96.843   8.6832  ?   ?    96.939   4.4787  ?   ?       ?      ? 
1 1 1   11   34   14 o   43.367   4.9332   19.564   4.2787   19.564   4.2787  ?   ?    43.367   4.9332  ?   ?       ?      ? 
1 1 1   11   34   15 o   37.304   4.6194   15.100   3.3581   15.179   4.9811   15.034   4.5467   36.980   6.9895   37.628   6.0416 -0.6475220 9.238724 
1 1 1   11   34   16 o   48.570   3.2096   24.437   3.1033   24.554   4.1997   24.296   4.6057   48.782   4.3045   48.358   4.7620 0.4242439 6.419193 
1 1 1   11   34   17 o   53.464   3.4367   30.300   3.5267   31.698   4.4761   28.011   5.7270   55.465   4.0350   51.462   5.5643 4.003674 6.873352 
1 1 1   11   34   18 o   34.226   4.8895   13.392   3.0563   14.009   3.7066   12.083   5.4021   36.483   5.0799   31.969   8.3561 4.513786 9.779092 
1 1 1   11   34   19 o   58.953   3.5360   36.821   4.1318   38.412   5.5715   34.877   6.1589   60.610   4.5962   57.296   5.3746 3.313812 7.071913 
1 1 1   11   34   20 o   26.406   7.3860   0.0000   0.0000  ?   ?    8.0995   4.0519  ?   ?    26.406   7.3860      ?      ? 
1 1 1   11   34   21 o   24.614   6.1526   5.9112   3.3581   9.7285   6.8464   4.7018   3.8535   28.226   9.8459   21.002   7.3809 7.223372 12.30529 
1 1 1   11   34   22 o   59.186   3.3802   36.945   3.9864   41.362   5.7571   32.877   5.5251   62.702   4.5909   55.670   4.9624 7.032101 6.760324 
1 1 1   11   34   23 o   18.393   5.0380   2.6716   2.7211   4.7833   4.0175   0.8819   3.6987   21.011   7.5209   15.776   6.7054 5.235218 10.07596 
1 1 1   11   34   24 o   25.306   4.9126   7.3807   2.5250   6.8970   3.2615   8.1043   3.9892   24.446   6.5406   26.166   7.3318 -1.720211 9.825208 
1 1 1   11   34   25 o   44.251   3.3881   20.550   2.9727   18.383   3.9043   23.538   4.5854   41.574   4.6956   46.928   4.8856 -5.354301 6.776296 
1 1 1   11   34   26 o   35.689   4.5269   13.962   2.9732   12.856   3.6012   16.330   5.2695   34.408   5.2330   36.969   7.3882 -2.560898 9.053762 
1 1 1   11   34   27 o   21.710   4.8860   5.8760   2.3921   6.7705   2.7255   2.8760   4.9914   24.306   5.6994   19.115   7.9377 5.190647 9.771927 
1 1 1   11   34   28 o   36.928   3.8628   14.300   2.6944   12.833   3.2493   17.529   4.8205   34.503   4.7087   39.353   6.1247 -4.849339 7.725569 
1 1 1   11   34   29 f   34.371   4.1244   11.478   2.5893   7.8916   3.0685   20.347   4.8254   26.022   6.0123   42.720   5.6477 -16.69824 8.248847 
1 1 1   11   34   30 o   29.679   5.0987   11.106   3.3369   5.5506   4.7339   16.592   4.7046   21.454   8.0915   37.904   6.2060 -16.44953 10.19738 
1 1 1   11   34   31 o   20.763   4.7475   5.0831   2.0274   4.9466   2.3021   5.5551   4.2796   20.490   5.5008   21.036   7.7392 -0.5454006 9.494927 
1 1 1   11   34   32 o   33.460   3.4235   9.6726   1.9807   6.1875   2.2677   20.886   4.0677   23.255   5.0185   43.664   4.6580 -20.40859 6.847063 
1 1 1   11   34   33 o   14.257   4.5743  -0.5315   2.8066   1.0094   4.2655  -1.7079   3.7270   15.710   6.9351   12.804   5.9667 2.905543 9.148661 
1 1 1   11   34   34 o   30.018   5.1034   11.797   3.3279   6.4859   4.5661   17.816   4.8606   21.738   7.9943   38.297   6.3458 -16.55887 10.20677 
1 1 1   11   34   35 o   14.630   5.0402  -2.9362   3.5927  -2.4355   3.9194  -5.5693   8.9884   12.546   5.9174   16.715   8.1609 -4.168921 10.08047 
1 1 1   11   35    0 o   57.634   3.1654   34.265   5.0988   34.265   5.0988   34.265   5.0988   57.634   4.4766   57.634   4.4766 -0.000000 0.000000 
1 1 1   11   35    1 o   56.800   3.0592   33.069   3.4727   34.893   4.9883   31.354   4.8376   58.335   4.2755   55.266   4.3766 3.069675 6.118417 
1 1 1   11   35    2 o   24.397   4.9318   6.5710   2.5988   4.6757   3.8023   8.2325   3.5601   21.433   7.3508   27.362   6.5771 -5.928930 9.863672 
1 1 1   11   35    3 o   73.620   3.2907   55.682   4.8362   60.608   7.0386   51.276   6.6561   76.726   4.5869   70.513   4.7198 6.212463 6.581464 
1 1 1   11   35    4 o   84.027   2.9004   71.773   4.8082   69.292   6.2584   75.347   7.5116   82.407   3.7973   85.647   4.3852 -3.240150 5.800816 
1 1 1   11   35    5 o   20.137   5.2802   3.6743   2.8157   3.1870   4.4241   4.0061   3.6506   20.001   7.7461   20.273   7.1779 -0.2721386 10.56049 
1 1 1   11   35    6 o   55.114   3.9178   31.754   4.3005   30.969   6.3251   32.429   5.8647   54.361   5.8177   55.866   5.2489 -1.505146 7.835578 
1 1 1   11   35    7 o  110.055   2.9314  125.044   6.3164  129.297   8.2272  118.937   9.8577  112.646   3.6518  107.464   4.5865 5.182472 5.862745 
1 1 1   11   35    8 o   54.987   3.4172   31.247   3.7488   31.122   5.1228   31.391   5.5006   54.930   4.6630   55.043   4.9966 -0.1132965 6.834497 
1 1 1   11   35    9 o   59.339   3.0755   36.412   3.6288   39.414   5.0278   33.149   5.2428   62.014   4.0537   56.665   4.6262 5.349297 6.150970 
1 1 1   11   35   10 o   65.632   4.5678   48.928   4.9801   52.005   5.7749   39.999   9.8369   71.178   4.0567   60.086   8.1856 11.09115 9.135682 
1 1 1   11   35   11 o   53.680   5.5181   29.902   5.2938   27.701   6.1479   36.212   10.411   51.099   6.0157   56.261   9.2525 -5.161453 11.03619 
1 1 1   11   35   12 o   40.122   6.2441   18.519   4.4741   18.436   8.6591   18.549   5.2258   38.539   10.803   41.706   6.2651 -3.167061 12.48830 
1 1 1   11   35   13 o   26.670   5.1255   7.5755   2.7199   9.9592   4.5950   6.2900   3.3745   29.544   7.6994   23.796   6.7678 5.748173 10.25109 
1 1 1   11   35   14 o   18.322   4.9678   1.5362   2.8773  -2.3798   4.0156   5.6682   4.1249   13.779   6.3316   22.864   7.6568 -9.084994 9.935549 
1 1 1   11   35   15 o   44.513   3.9340   21.028   3.5023   20.952   4.9307   21.105   4.9754   44.440   5.5476   44.587   5.5795 -0.1464539 7.868084 
1 1 1   11   35   16 o   29.229   5.4189   9.9315   3.2102   10.545   4.5725   9.3350   4.5081   30.149   7.5843   28.309   7.7420 1.839581 10.83789 
1 1 1   11   35   17 o   58.309   3.4308   35.846   3.9736   40.842   5.6611   30.993   5.5789   62.510   4.5281   54.108   5.1554 8.401840 6.861622 
1 1 1   11   35   18 o   32.486   5.3069   11.788   3.3723   8.8382   4.3614   16.173   5.3179   27.456   7.6574   37.516   7.3496 -10.05956 10.61377 
1 1 1   11   35   19 o   76.537   3.7044   61.468   5.4812   59.176   6.8729   65.473   9.0851   75.142   4.5733   77.932   5.8289 -2.789536 7.408823 
1 1 1   11   35   20 o   34.432   4.8212   14.269   3.3080   21.932   4.6284   6.2673   4.7298   45.389   5.0987   23.475   8.1841 21.91394 9.642381 
1 1 1   11   35   21 o   58.264   4.5143   40.771   4.4166   44.946   5.2310   30.403   8.2422   65.666   3.9830   50.861   8.1026 14.80453 9.028645 
1 1 1   11   35   22 o   25.529   5.6324   7.6778   3.0994   8.2664   5.1961   7.3527   3.8615   26.067   8.5937   24.991   7.2830 1.076193 11.26471 
1 1 1   11   35   23 o   21.190   4.9599   5.0997   2.4471   4.9802   3.4154   5.2258   3.5080   20.976   6.9673   21.403   7.0611 -0.4273281 9.919762 
1 1 1   11   35   24 o   28.707   4.5030   9.4698   2.5250   7.7787   3.4421   11.440   3.7151   25.724   6.6453   31.690   6.0786 -5.966097 9.006067 
1 1 1   11   35   25 o   50.311   3.6561   26.417   3.4189   24.592   4.0846   30.689   6.2484   48.192   4.2379   52.430   5.9588 -4.237915 7.312134 
1 1 1   11   35   26 o   27.791   4.6967   8.9893   2.5328   8.1269   3.2396   10.345   4.0621   26.326   6.2400   29.256   7.0212 -2.930033 9.393376 
1 1 1   11   35   27 o   25.859   4.7734   8.8096   2.6390   10.570   3.1230   4.4123   4.9354   31.163   5.0107   20.555   8.1262 10.60766 9.546824 
1 1 1   11   35   28 o   14.309   4.2215   1.2226   1.9497   2.2322   2.1545  -3.3452   4.5826   15.016   5.4944   13.602   6.4105 1.414585 8.442926 
1 1 1   11   35   29 o   13.529   4.2415   0.3934   1.8999   0.6877   2.0967  -0.9568   4.4911   12.220   5.1139   14.837   6.7683 -2.617425 8.483024 
1 1 1   11   35   30 o   18.691   4.8736   3.7497   2.2548   3.1256   2.7056   5.1690   4.0798   16.893   6.1594   20.489   7.5545 -3.596151 9.747270 
1 1 1   11   35   31 o   12.503   3.8664   0.3424   1.4712   0.2433   1.6296   0.7795   3.4216   10.397   4.4360   14.608   6.3339 -4.210922 7.732785 
1 1 1   11   35   32 o   54.314   3.0175   29.287   3.1157   21.245   3.7971   45.859   5.4507   43.933   4.3215   64.694   4.2127 -20.76096 6.035058 
1 1 1   11   35   33 o   19.511   5.1989   3.5961   3.1452   8.6974   4.5827  -0.9466   4.3245   24.779   8.0705   14.244   6.5558 10.53540 10.39772 
1 1 1   11   35   34 o   39.915   4.7946   20.522   3.6622   17.715   5.3921   22.925   4.9895   35.947   7.7222   43.882   5.6851 -7.935230 9.589235 
1 1 1   11   36    0 o   47.913   4.4593   24.092   6.0155   24.092   6.0155   24.092   6.0155   47.913   6.3065   47.913   6.3065 -0.000000 0.000000 
1 1 1   11   36    1 o   84.139   3.3425   73.381   5.6137   76.377   7.8171   70.190   8.0668   86.023   4.5436   82.255   4.9035 3.768799 6.684968 
1 1 1   11   36    2 o   48.486   4.1772   24.810   4.0338   27.679   5.7676   22.062   5.6436   51.353   5.6156   45.619   6.1856 5.734352 8.354449 
1 1 1   11   36    3 o   26.731   5.7946   8.0642   3.3920   7.6196   4.9064   8.4712   4.6945   26.108   8.3381   27.353   8.0491 -1.244797 11.58928 
1 1 1   11   36    4 o   50.222   3.7311   25.936   3.7013   29.113   5.8118   23.768   4.8007   52.665   5.5178   47.779   5.0239 4.886078 7.462234 
1 1 1   11   36    5 o   42.592   4.0811   18.698   3.4349   22.937   5.3345   15.696   4.4895   46.639   5.7190   38.545   5.8237 8.094143 8.162269 
1 1 1   11   36    6 o   21.185   5.5550   3.8977   3.0358   5.8686   5.1234   2.8313   3.7687   23.771   8.4947   18.599   7.1605 5.172258 11.11003 
1 1 1   11   36    7 o   53.494   4.2660   28.994   4.1928   34.028   7.8558   26.989   4.9580   56.049   7.0079   50.939   4.8666 5.110104 8.531982 
1 1 1   11   36    8 o   60.919   3.7859   32.712   4.1175   54.453   8.5245   26.096   4.7025   71.677   5.9464   50.160   4.6875 21.51764 7.571823 
1 1 1   11   36    9 o   39.278   4.5999   17.085   3.4348   14.570   5.1870   19.050   4.5838   35.954   7.4629   42.601   5.3799 -6.646786 9.199884 
1 1 1   11   36   10 o   42.915   6.6596   21.511   5.0085   21.366   5.7846   21.946   10.010   44.577   6.4884   41.253   11.632 3.324333 13.31919 
1 1 1   11   36   11 o   37.136   5.5894   14.489   3.6656   19.390   7.1467   12.740   4.2700   40.382   9.0712   33.890   6.5331 6.492756 11.17885 
1 1 1   11   36   12 o   61.285   4.4437   41.327   4.7942   38.577   9.0487   42.400   5.6528   58.701   7.7074   63.869   4.4253 -5.167992 8.887482 
1 1 1   11   36   13 o   17.466   5.0248   1.8684   2.7912   0.5738   4.2547   2.8465   3.6983   16.589   7.1255   18.343   7.0867 -1.753868 10.04959 
1 1 1   11   36   14 o   19.797   4.8927   4.0565   2.3801   4.3822   3.5745   3.7971   3.1901   20.401   7.1145   19.194   6.7185 1.206532 9.785408 
1 1 1   11   36   15 o   27.343   5.2710   8.6247   2.9306   8.1243   3.8372   9.3250   4.5398   26.541   7.0913   28.144   7.8004 -1.603369 10.54194 
1 1 1   11   36   16 o   41.535   4.1241   18.697   3.3851   19.455   4.5247   17.735   5.1014   42.761   5.2906   40.309   6.3279 2.452301 8.248200 
1 1 1   11   36   17 o   17.441   4.9689   1.9322   2.5756   1.1610   3.2168   3.3098   4.2993   15.404   6.3830   19.478   7.6169 -4.073671 9.937821 
1 1 1   11   36   18 o   59.325   3.3325   36.957   3.9121   30.221   5.3256   44.852   5.7656   53.291   4.9967   65.358   4.4108 -12.06704 6.665002 
1 1 1   11   36   19 o   46.357   3.8582   23.156   3.4799   23.019   4.4432   23.372   5.5968   46.584   4.7691   46.131   6.0663 0.4531860 7.716451 
1 1 1   11   36   20 o   64.793   3.4910   44.713   4.5232   44.063   6.3263   45.393   6.4696   64.328   4.9173   65.259   4.9568 -0.9314270 6.982088 
1 1 1   11   36   21 o   24.824   4.9084   7.3474   2.5955   8.8645   3.5084   5.5131   3.8577   27.716   6.4453   21.932   7.4046 5.783266 9.816863 
1 1 1   11   36   22 o   75.157   2.8274   58.997   4.2272   56.946   5.6545   61.596   6.3646   73.827   3.8296   76.487   4.1606 -2.660095 5.654736 
1 1 1   11   36   23 o   18.362   4.9273   1.7870   2.8170   6.8085   4.2566  -2.1261   3.7576   23.658   7.7781   13.066   6.0511 10.59179 9.854676 
1 1 1   11   36   24 o   54.302   3.8298   32.913   4.0773   27.122   5.9186   38.144   5.6249   49.094   6.0278   59.511   4.7259 -10.41777 7.659579 
1 1 1   11   36   25 o   30.463   4.7918   11.065   2.7671   11.339   3.4005   10.530   4.7607   32.128   5.2920   28.798   7.9900 3.330112 9.583627 
1 1 1   11   36   26 f   21.561   4.9339   5.5696   2.4211   5.6241   3.2453   5.5013   3.6356   21.685   6.7604   21.438   7.1883 0.2463856 9.867884 
1 1 1   11   36   27 o   38.790   3.9333   16.766   3.0199   15.797   3.9562   18.119   4.6748   37.698   5.2473   39.882   5.8609 -2.183437 7.866646 
1 1 1   11   36   28 o   27.985   4.8266   9.1551   2.6087   7.2127   3.2395   12.738   4.3999   24.141   6.5456   31.830   7.0950 -7.688866 9.653165 
1 1 1   11   36   29 o   18.473   4.6219   3.0038   1.9370   1.8025   2.2355   6.6218   3.8796   14.204   5.5052   22.742   7.4257 -8.537699 9.243825 
1 1 1   11   36   30 o   17.397   4.8742   2.0858   2.2261   0.7731   2.5464   6.3414   4.5847   13.059   5.5576   21.735   8.0089 -8.676135 9.748314 
1 1 1   11   36   31 o   29.973   5.1955   10.859   2.6366   10.149   2.9347   13.834   6.0044   29.983   4.8938   29.962   9.1663 0.2120018E-01 10.39091 
1 1 1   11   36   32 o   30.865   5.3490   13.216   3.3578   9.8967   4.9842   15.974   4.5437   25.998   8.4141   35.731   6.6068 -9.733448 10.69799 
1 1 1   11   37    0 o   12.994   5.7130   1.6387   4.1077   1.6387   4.1077   1.6387   4.1077   12.994   8.0795   12.994   8.0795 -0.000000 0.000000 
1 1 1   11   37    1 o   35.640   5.4031   14.557   3.7202   12.739   5.9420   15.729   4.7710   32.898   8.8402   38.383   6.2151 -5.484692 10.80628 
1 1 1   11   37    2 o   16.559   5.0180   0.4791   2.9669   0.5732   4.3332   0.3960   4.0709   16.866   7.2159   16.253   6.9752 0.6130238 10.03603 
1 1 1   11   37    3 o   58.763   3.2675   35.916   3.8255   34.954   5.6122   36.751   5.2283   57.919   4.8449   59.607   4.3856 -1.687878 6.535028 
1 1 1   11   37    4 o   27.636   5.3546   8.6503   3.0278   9.4189   4.5917   8.0590   4.0274   28.626   7.8067   26.646   7.3309 1.979103 10.70923 
1 1 1   11   37    5 o   31.353   5.5613   11.372   3.4751   11.066   5.1762   11.624   4.6889   30.795   8.2399   31.911   7.4710 -1.115797 11.12262 
1 1 1   11   37    6 o   75.054   2.9096   58.164   4.3666   56.413   6.1346   59.962   6.2167   73.889   4.1512   76.220   4.0781 -2.331841 5.819280 
1 1 1   11   37    7 o   64.368   3.4064   43.255   4.3579   42.502   5.8269   44.210   6.5648   63.882   4.5607   64.855   5.0612 -0.9724388 6.812874 
1 1 1   11   37    8 o   47.772   3.8535   24.566   3.6041   29.392   5.0290   19.470   5.1677   53.002   4.7441   42.542   6.0737 10.46075 7.706915 
1 1 1   11   37    9 o   30.567   6.4433   11.179   4.1491   10.620   5.2690   12.090   6.7313   29.871   8.4445   31.263   9.7342 -1.392710 12.88656 
1 1 1   11   37   10 o   29.398   6.2113   9.4505   3.6348   13.311   6.8550   7.9405   4.2870   32.644   9.7559   26.153   7.6905 6.490726 12.42261 
1 1 1   11   37   11 o   53.330   3.8027   30.188   3.9704   30.752   6.3007   29.817   5.1133   53.413   5.8981   53.248   4.8014 0.1649475 7.605349 
1 1 1   11   37   12 o   60.469   3.2192   38.313   3.8652   32.734   5.3836   44.249   5.5528   55.751   4.8283   65.186   4.2592 -9.434765 6.438402 
1 1 1   11   37   13 o   64.168   3.0905   42.973   3.9653   44.138   5.6256   41.822   5.5900   65.061   4.3233   63.274   4.4173 1.787086 6.180909 
1 1 1   11   37   14 o   16.839   4.9681   1.2006   2.8189   2.6360   4.0515  -0.1462   3.9246   18.404   7.3351   15.274   6.7026 3.129565 9.936208 
1 1 1   11   37   15 o   17.751   5.1295   2.1245   2.8601   2.2264   3.7448   1.9818   4.4307   17.439   7.0123   18.063   7.4883 -0.6236229 10.25893 
1 1 1   11   37   16 o   50.598   3.6170   27.309   3.6265   22.748   4.9919   32.406   5.2774   45.923   5.4351   55.273   4.7739 -9.350033 7.233962 
1 1 1   11   37   17 o   28.576   4.9059   9.7462   2.8628   6.4722   4.1623   12.685   3.9438   23.546   7.6915   33.606   6.0919 -10.05906 9.811747 
1 1 1   11   37   18 o   61.825   3.2302   40.162   3.9825   36.759   5.4051   44.203   5.8902   58.966   4.5833   64.684   4.5531 -5.718655 6.460397 
1 1 1   11   37   19 o   34.548   4.6347   13.660   3.0234   13.898   3.8284   13.267   4.9284   35.830   5.3423   33.265   7.5751 2.565647 9.269408 
1 1 1   11   37   20 o   22.521   5.5758   5.9846   3.1212   6.7243   4.0469   4.8985   4.9037   23.662   7.5742   21.380   8.1847 2.282118 11.15160 
1 1 1   11   37   21 o   21.633   5.3222   5.4545   2.8724   6.5662   3.8965   4.1314   4.2510   23.331   7.4285   19.935   7.6237 3.396658 10.64441 
1 1 1   11   37   22 o   37.200   6.2637   19.699   3.9993   20.786   4.4132   14.704   9.4584   43.713   5.0479   30.687   11.465 13.02644 12.52741 
1 1 1   11   37   23 f   36.016   4.6439   15.392   3.2073   12.389   4.7153   17.977   4.3755   31.666   7.5426   40.367   5.4197 -8.700691 9.287850 
1 1 1   11   37   24 o   33.228   4.6761   13.081   2.9747   12.886   4.5202   13.229   3.9507   32.591   7.1307   33.865   6.0512 -1.274475 9.352172 
1 1 1   11   37   25 o   26.393   5.5068   10.116   3.6661   1.6330   7.0485   13.262   4.2924   19.548   8.7474   33.239   6.6920 -13.69093 11.01363 
1 1 1   11   37   26 o   27.990   4.7160   9.1019   2.6275   6.1192   3.3616   13.785   4.2123   22.146   6.8756   33.833   6.4566 -11.68625 9.431933 
1 1 1   11   37   27 o   20.136   4.5332   3.8233   2.1505   1.3809   2.6427   8.6108   3.6999   14.148   5.8153   26.124   6.9558 -11.97583 9.066451 
1 1 1   11   37   28 o   14.849   4.4467   0.8338   2.0589  -0.0053   2.4106   3.0968   3.9589   11.931   5.2442   17.767   7.1826 -5.835697 8.893382 
1 1 1   11   37   29 o   15.199   4.2728   2.1958   1.9751   3.1135   2.2620  -0.7493   4.0522   16.418   5.6659   13.980   6.3972 2.437980 8.545539 
1 1 1   11   37   30 o   26.159   4.8975   8.9651   2.4975   9.1355   2.9867   8.5691   4.5539   27.699   5.5873   24.619   8.0452 3.079590 9.794995 
1 1 1   11   37   31 o   21.542   6.5151   5.1659   4.1942   3.2196   4.7322   12.295   9.0570   17.913   7.5980   25.171   10.586 -7.258560 13.03018 
1 1 1   11   38    0 o   19.740   6.8220   6.2946   4.4623   6.2946   4.4623   6.2946   4.4623   19.740   9.6477   19.740   9.6477 -0.000000 0.000000 
1 1 1   11   38    1 o   31.330   5.2838   11.358   3.2837   13.450   4.7065   9.3743   4.5837   34.370   7.0889   28.289   7.8372 6.081017 10.56756 
1 1 1   11   38    2 f   27.904   5.5667   9.1825   3.2459   8.3877   4.8771   9.8144   4.3491   26.717   8.2791   29.091   7.4439 -2.373701 11.13347 
1 1 1   11   38    3 o   20.404   5.5343   3.4143   3.3302   0.6861   4.7491   6.0535   4.6710   17.416   7.5055   23.391   8.1352 -5.975002 11.06860 
1 1 1   11   38    4 o   77.886   3.0004   62.870   4.6662   67.607   6.8151   58.690   6.4021   80.651   4.2251   75.120   4.2613 5.530884 6.000791 
1 1 1   11   38    5 o   31.180   5.4929   11.508   3.4781   14.306   4.8759   8.6095   4.9628   35.393   7.1385   26.967   8.3505 8.425623 10.98588 
1 1 1   11   38    6 o   42.283   4.3806   19.469   3.6942   20.392   5.1361   18.480   5.3173   43.476   5.9067   41.089   6.4705 2.387543 8.761121 
1 1 1   11   38    7 f   58.532   4.6130   37.535   5.3859   34.121   7.4926   41.186   7.7475   55.609   6.7368   61.455   6.3034 -5.846039 9.225915 
1 1 1   11   38    8 o   36.391   5.6099   15.422   3.7831   15.506   4.5594   15.236   6.7779   37.840   6.0245   34.941   9.4652 2.899609 11.21982 
1 1 1   11   38    9 o   22.484   5.9258   5.0498   3.2424   5.5935   6.4928   4.8692   3.7425   23.764   9.3439   21.204   7.2907 2.559385 11.85169 
1 1 1   11   38   10 o   49.471   4.6269   28.458   4.1015   22.229   6.6987   32.193   5.1877   43.600   7.9790   55.342   4.6870 -11.74177 9.253731 
1 1 1   11   38   11 o   63.859   3.9408   46.253   4.6637   35.310   7.5554   52.989   5.9278   56.413   6.6965   71.304   4.1567 -14.89083 7.881657 
1 1 1   11   38   12 o   27.410   4.9802   3.7288   3.2538   20.518   6.3250  -2.3132   3.7943   41.649   7.8800   13.171   6.0924 28.47770 9.960451 
1 1 1   11   38   13 o   27.813   5.0404   8.8985   3.1346   14.709   4.5387   3.5993   4.3344   35.948   6.5561   19.679   7.6577 16.26805 10.08082 
1 1 1   11   38   14 o   32.856   5.4573   12.167   3.4393   16.396   5.7532   9.8144   4.2904   36.949   8.0108   28.763   7.4133 8.185389 10.91466 
1 1 1   11   38   15 f   20.497   5.0559   4.5940   2.5669   3.7725   3.7836   5.2945   3.4939   19.415   7.2520   21.580   7.0469 -2.165264 10.11185 
1 1 1   11   38   16 o   85.125   2.9435   76.017   5.0110   74.864   7.0611   77.188   7.1124   84.458   4.1802   85.793   4.1451 -1.334946 5.886973 
1 1 1   11   38   17 o   76.340   3.5707   62.831   5.4399   64.730   7.5375   60.766   7.8590   77.760   4.8466   74.920   5.2449 2.839569 7.141344 
1 1 1   11   38   18 o   28.164   5.2967   9.6200   3.0496   8.3079   4.1953   11.090   4.4406   26.063   7.5897   30.265   7.3902 -4.201426 10.59337 
1 1 1   11   38   19 o   30.544   5.3343   11.477   3.2454   10.673   4.6823   12.220   4.5023   29.257   7.8409   31.830   7.2346 -2.573318 10.66861 
1 1 1   11   38   20 o   42.457   4.6057   20.291   3.8535   18.448   4.9666   23.080   6.1084   40.378   6.1501   44.537   6.8576 -4.159351 9.211450 
1 1 1   11   38   21 o   14.573   4.6096  -0.5226   2.7648  -1.2709   3.8239   0.2970   4.0022   13.762   6.2689   15.385   6.7599 -1.623662 9.219295 
1 1 1   11   38   22 o   16.060   4.9194   0.7360   2.9203   1.8917   4.3446  -0.2165   3.9443   17.322   7.3104   14.798   6.5848 2.523922 9.838805 
1 1 1   11   38   23 o   33.635   5.3145   14.110   3.5190   17.936   5.1412   10.738   4.8268   38.578   6.9139   28.692   8.0731 9.886007 10.62910 
1 1 1   11   38   24 o   64.930   3.2771   45.248   4.1860   41.596   5.3762   50.871   6.6708   62.011   4.3349   67.849   4.9160 -5.837044 6.554228 
1 1 1   11   38   25 o   23.174   5.2628   6.9670   3.0751   2.9970   4.5978   10.180   4.1365   18.199   7.5916   28.150   7.2908 -9.950655 10.52560 
1 1 1   11   38   26 o   11.969   3.9772  -2.3015   2.3973  -3.2468   3.8226  -1.6888   3.0777   12.162   5.7825   11.776   5.4622 0.3859072 7.954385 
1 1 1   11   38   27 o   27.778   4.8622   9.7338   2.6691   8.4555   3.5009   11.508   4.1248   25.699   6.7314   29.858   7.0180 -4.159313 9.724400 
1 1 1   11   38   28 o   33.468   6.5521   11.931   2.9629   10.591   3.0944   26.692   10.272   30.508   5.0714   36.427   12.083 -5.919121 13.10422 
1 1 1   11   38   29 o   58.022   5.7199   38.750   4.1814   36.643   4.4612   53.981   11.994   58.262   3.8286   57.781   10.780 0.4810257 11.43975 
1 1 1   11   38   30 o   17.444   7.3987   3.1123   4.4869   3.1123   4.4869  ?   ?    17.444   7.3987  ?   ?       ?      ? 
1 1 1   11   39    0 o   16.057   6.6114   3.8734   4.8657   3.8734   4.8657   3.8734   4.8657   16.057   9.3499   16.057   9.3499 -0.000000 0.000000 
1 1 1   11   39    1 o   15.861   4.9098  -0.2004   3.0316  -2.7326   4.8447   1.4292   3.8866   14.917   6.8940   16.804   6.9928 -1.886386 9.819673 
1 1 1   11   39    2 o   29.681   5.2515   10.504   3.2207   6.9808   4.6914   13.644   4.4293   24.576   8.1657   34.785   6.6056 -10.20878 10.50297 
1 1 1   11   39    3 o   42.280   4.4552   19.475   3.7605   18.100   5.1545   21.039   5.4984   40.669   6.3371   43.890   6.2638 -3.220753 8.910336 
1 1 1   11   39    4 o   58.509   4.0266   38.619   4.4398   45.758   5.8223   28.701   6.8629   66.133   4.4020   50.884   6.7436 15.24895 8.053211 
1 1 1   11   39    5 f   25.486   5.2696   7.1590   3.0346   11.354   4.5518   3.8026   4.0715   31.137   7.4070   19.836   7.4973 11.30113 10.53913 
1 1 1   11   39    6 o   34.532   5.0118   13.800   3.3431   13.306   4.8449   14.249   4.6189   33.727   7.3850   35.336   6.7774 -1.609417 10.02355 
1 1 1   11   39    7 o   16.210   4.9263   0.6463   2.8565   1.3079   4.3311   0.1370   3.8002   17.196   7.2801   15.225   6.6388 1.970798 9.852611 
1 1 1   11   39    8 o   45.476   6.1002   25.342   5.3687   21.360   7.8599   28.824   7.3506   40.719   9.7631   50.232   7.3166 -9.513214 12.20046 
1 1 1   11   39    9 o   25.764   4.8751   7.7346   2.9355   2.4556   4.2541   12.533   4.0558   18.264   7.4209   33.265   6.3243 -15.00155 9.750226 
1 1 1   11   39   10 o   24.374   5.5741   7.0297   3.1064   6.5219   4.4773   7.5010   4.3136   23.648   7.9772   25.101   7.7877 -1.453337 11.14827 
1 1 1   11   39   11 o   25.203   5.1797   7.4922   2.9932   3.8672   4.3483   10.757   4.1264   20.006   7.6936   30.401   6.9372 -10.39490 10.35936 
1 1 1   11   39   12 o   22.003   5.5125   5.4089   3.0382   5.9011   4.4737   4.9877   4.1391   22.697   7.9550   21.310   7.6332 1.387674 11.02491 
1 1 1   11   39   13 o   28.670   5.9273   8.5813   3.6013   16.486   6.4070   4.9304   4.3542   36.069   8.9198   21.270   7.8082 14.79934 11.85457 
1 1 1   11   39   14 o   17.950   5.3484   1.9413   3.2197   0.7246   5.4343   2.5994   3.9968   17.932   7.8779   17.967   7.2362 -0.3580475E-01 10.69688 
1 1 1   11   39   15 o   25.772   6.5243   6.1973   3.4859   14.217   8.1821   4.4190   3.8531   31.402   10.782   20.142   7.3498 11.26050 13.04861 
1 1 1   11   39   16 o   38.431   5.0082   17.529   3.7213   15.696   5.4977   19.079   5.0556   35.650   7.9188   41.213   6.1335 -5.562706 10.01637 
1 1 1   11   39   17 o   22.878   5.4321   6.2675   2.9315   5.3431   3.9453   7.4071   4.3803   21.353   7.4717   24.404   7.8869 -3.051113 10.86416 
1 1 1   11   39   18 o   29.188   6.1957   11.142   3.8495   10.555   4.9648   12.027   6.0956   28.650   8.2287   29.727   9.2646 -1.077248 12.39131 
1 1 1   11   39   19 o   29.139   5.6845   9.7499   3.2403   7.6220   3.8885   14.585   5.8615   24.898   7.3251   33.380   8.6946 -8.481895 11.36895 
1 1 1   11   39   20 o   15.075   4.5166   0.2881   2.5839   3.0235   3.4531  -3.1926   3.8951   17.644   6.8413   12.506   5.8987 5.138103 9.033191 
1 1 1   11   39   21 o   25.710   5.3764   8.2018   3.1509   4.7307   4.3066   12.200   4.6223   20.310   7.7007   31.110   7.5047 -10.79947 10.75278 
1 1 1   11   39   22 o   57.418   3.4777   35.518   3.8425   33.071   4.7625   40.080   6.5039   55.303   4.3058   59.533   5.4624 -4.230709 6.955419 
1 1 1   11   39   23 o   20.299   4.9175   4.5945   2.5991   1.7540   3.5418   7.9088   3.8259   15.826   6.6360   24.772   7.2588 -8.946186 9.834984 
1 1 1   11   39   24 o   17.326   5.5548   1.3217   2.9983   1.5692   3.1752  -0.7150   9.1096   15.190   6.3209   19.462   9.1363 -4.272042 11.10966 
1 1 1   11   39   25 o   24.106   6.5460   7.1087   3.3408   6.3246   3.5564   12.995   9.7441   22.019   7.1056   26.193   10.996 -4.173546 13.09197 
1 1 1   11   39   26 o   30.350   6.0812   14.533   3.6867   14.969   3.9573   11.667   10.143   35.859   5.5179   24.840   10.839 11.01870 12.16249 
1 1 1   11   39   27 o   47.294   6.5823   26.689   5.0671   21.995   5.6378   46.411   11.557   42.138   6.6897   52.451   11.338 -10.31266 13.16468 
1 1 1   11   39   28 o   42.504   3.7287   20.617   3.1028   19.135   3.9541   22.993   5.0056   41.045   4.8168   43.962   5.6931 -2.917213 7.457444 
1 1 1   11   40    0 o   44.926   4.0938   22.027   5.0635   22.027   5.0635   22.027   5.0635   44.926   5.7895   44.926   5.7895 -0.000000 0.000000 
1 1 1   11   40    1 o   24.805   5.6347   6.9901   3.2496   4.6149   4.3525   9.9815   4.8846   20.989   7.7904   28.622   8.1431 -7.632965 11.26945 
1 1 1   11   40    2 o   49.251   4.3568   27.613   3.9528   36.124   5.5316   18.732   5.6505   58.385   4.7372   40.117   7.3135 18.26707 8.713691 
1 1 1   11   40    3 o   53.945   3.5663   31.026   3.8403   31.827   5.6340   30.330   5.2484   54.510   5.1679   53.381   4.9160 1.128803 7.132571 
1 1 1   11   40    4 o   24.658   5.6036   6.6112   3.2944   10.875   5.0288   3.4053   4.3604   29.844   8.1836   19.473   7.6571 10.37078 11.20722 
1 1 1   11   40    5 o   53.443   3.7260   30.941   3.9410   27.020   5.6935   34.548   5.4605   49.840   5.7118   57.046   4.7861 -7.206608 7.451919 
1 1 1   11   40    6 o   17.276   5.1744   1.3811   3.0449   1.6210   4.8113   1.2209   3.9325   18.073   7.6634   16.479   6.9548 1.594770 10.34874 
1 1 1   11   40    7 o   35.121   6.8205   15.955   4.8911   15.049   6.4174   17.210   7.5553   34.324   9.1706   35.918   10.098 -1.593884 13.64103 
1 1 1   11   40    8 o   45.924   4.1193   22.737   3.7416   27.968   5.6756   18.717   4.9761   50.672   5.6003   41.177   6.0424 9.495113 8.238605 
1 1 1   11   40    9 o   34.527   5.0538   13.974   3.3672   15.031   4.9794   13.083   4.5706   35.708   7.2249   33.346   7.0684 2.361130 10.10756 
1 1 1   11   40   10 o   65.239   3.8289   47.072   4.7669   43.339   7.7872   49.308   6.0284   62.247   6.2551   68.232   4.4176 -5.985054 7.657743 
1 1 1   11   40   11 o   24.324   5.9400   7.1566   3.4393   7.5795   5.6610   6.9092   4.3301   24.766   8.9214   23.881   7.8450 0.8850479 11.88003 
1 1 1   11   40   12 o   69.449   3.8208   54.734   5.0352   43.454   7.8675   62.559   6.5531   62.022   6.3426   76.876   4.2621 -14.85431 7.641598 
1 1 1   11   40   13 o   25.707   5.4867   8.2331   3.0097   7.7686   5.0657   8.4866   3.7417   24.840   8.4852   26.573   6.9584 -1.733175 10.97348 
1 1 1   11   40   14 o   30.267   5.4872   11.872   3.4171   8.7731   5.3250   14.042   4.4554   26.000   8.6997   34.534   6.6896 -8.534002 10.97430 
1 1 1   11   40   15 o   25.133   6.0146   8.1596   3.6592   6.5252   5.4905   9.4655   4.9080   23.167   8.7196   27.099   8.2867 -3.932285 12.02918 
1 1 1   11   40   16 o   19.802   5.4633   3.5935   3.4256   6.5476   4.4432  -0.7360   5.3790   23.079   7.9431   16.525   7.5030 6.553431 10.92650 
1 1 1   11   40   17 o   35.623   5.4426   14.748   3.5178   13.082   4.1895   18.732   6.4773   33.339   6.5156   37.908   8.7197 -4.569000 10.88513 
1 1 1   11   40   18 o   28.833   5.2466   10.590   3.0444   11.463   3.9524   9.3157   4.7736   30.968   6.5796   26.697   8.1742 4.271729 10.49328 
1 1 1   11   40   19 o   25.487   5.4020   8.3389   3.0535   6.1797   4.2649   10.610   4.3739   22.138   7.7664   28.835   7.5105 -6.697435 10.80391 
1 1 1   11   40   20 o   49.324   4.3482   26.708   3.8465   24.521   4.4807   32.835   7.4996   47.178   4.7488   51.471   7.2853 -4.293362 8.696333 
1 1 1   11   40   21 o   20.473   6.3403   2.4121   3.1949   1.4212   3.3788   10.777   9.8174   15.260   6.4438   25.686   10.921 -10.42565 12.68051 
1 1 1   11   40   22 o   22.005   6.4797   2.2270   3.7350  -0.4438   4.1012   15.207   9.0416   14.567   6.5884   29.443   11.160 -14.87587 12.95935 
1 1 1   11   40   23 o   22.987   7.1373   6.9479   3.6222   6.9479   3.6222  ?   ?    22.987   7.1373  ?   ?       ?      ? 
1 1 1   11   40   24 o   30.160   5.4122   12.009   3.2388   10.161   4.1925   14.745   5.1006   27.461   7.4465   32.860   7.8561 -5.398102 10.82444 
1 1 1   11   40   25 o   37.902   4.1156   16.894   3.0915   16.498   4.0987   17.417   4.7085   37.766   5.4264   38.037   6.1893 -0.2708244 8.231268 
1 1 1   11   40   26 o   13.445   4.2391  -0.1284   2.3599   1.4605   3.3565  -1.6816   3.3186   14.893   6.3606   11.996   5.6057 2.896489 8.478275 
1 1 1   11   41    0 o   22.912   7.3042   8.5816   5.0427   8.5816   5.0427   8.5816   5.0427   22.912   10.330   22.912   10.330 -0.000000 0.000000 
1 1 1   11   41    1 o   21.855   6.4240   4.1669   3.8452   4.4209   9.2615   4.1140   4.2267   23.684   10.346   20.026   7.6184 3.658236 12.84796 
1 1 1   11   41    2 o   21.163   5.6776   4.6569   3.5580   0.2685   6.0528   6.9738   4.3981   18.304   8.1505   24.022   7.9063 -5.718323 11.35516 
1 1 1   11   41    3 o   38.184   5.6183   17.128   3.9407   19.130   7.1183   16.243   4.7320   38.262   9.3652   38.105   6.2092 0.1564789 11.23655 
1 1 1   11   41    4 o   23.499   6.3275   5.6288   3.9712   9.6743   6.8480   3.5789   4.8746   27.123   9.8081   19.876   7.9969 7.246958 12.65501 
1 1 1   11   41    5 o   22.262   5.7852   5.7591   3.6627  -0.1187   6.9693   8.0019   4.3051   18.994   8.5896   25.531   7.7519 -6.537836 11.57032 
1 1 1   11   41    6 o   27.010   8.1789   7.2885   6.6077   16.871   14.376   4.7218   7.4402   31.368   13.271   22.653   9.5636 8.715515 16.35789 
1 1 1   11   41    7 o   29.469   6.1726   11.902   3.8320   8.4414   7.9667   12.943   4.3708   25.801   10.285   33.138   6.8283 -7.337807 12.34527 
1 1 1   11   41    8 o   30.178   6.1805   10.959   3.7337   15.106   6.6874   9.0811   4.5004   33.381   9.5380   26.975   7.8628 6.406223 12.36108 
1 1 1   11   41    9 o   57.749   4.4664   38.730   4.7054   34.908   8.2302   40.585   5.7351   54.014   7.6185   61.483   4.6640 -7.468945 8.932774 
1 1 1   11   41   10 o   49.680   5.3090   30.494   4.5577   32.291   5.5121   26.608   8.1038   54.462   5.0605   44.898   9.3346 9.563892 10.61809 
1 1 1   11   41   11 o   26.712   7.1063   8.7163   4.1990   8.2302   4.5314   11.669   11.169   25.501   7.9960   27.924   11.750 -2.423553 14.21257 
1 1 1   11   41   12 o   40.210   6.5946   18.723   4.3056   16.898   4.7582   26.970   10.115   38.611   6.1617   41.809   11.661 -3.197559 13.18923 
1 1 1   11   41   13 o   59.025   5.3868   38.657   4.8850   36.779   5.3856   47.372   11.602   58.493   4.6036   59.557   9.7404 -1.064148 10.77353 
1 1 1   11   41   14 o   21.696   7.6039   5.6554   4.0874   5.6554   4.0874  ?   ?    21.696   7.6039  ?   ?       ?      ? 
1 1 1   11   41   15 o   46.629   7.0434   24.139   4.5391   21.757   4.8474   41.098   12.934   44.152   5.4895   49.106   12.973 -4.954597 14.08690 
1 1 1   11   41   16 o   28.051   5.7190   7.2050   3.0923   3.9969   3.4868   19.026   6.6931   18.873   6.9791   37.228   9.0619 -18.35544 11.43793 
1 1 1   11   41   17 o   25.319   6.5652   8.4061   4.3622   5.1509   5.5511   13.662   7.0534   20.975   8.4946   29.663   10.012 -8.687622 13.13044 
1 1 1   11   41   18 o   22.907   5.8954   4.3318   3.6177  -0.0035   4.3431   14.157   6.5382   15.215   6.8361   30.599   9.6067 -15.38383 11.79075 
1 1 1   11   41   19 o   63.377   3.0669   43.204   3.8715   40.328   5.1948   46.798   5.8063   61.118   4.2499   65.637   4.4230 -4.519817 6.133872 
1 1 1   11   41   20 o   13.260   4.1223  -1.8692   2.3298  -5.6720   3.1269   2.8767   3.4932   9.4340   4.6463   17.086   6.8106 -7.652333 8.244560 
1 1 1   11   41   21 o   43.256   4.0449   22.213   3.3654   23.297   4.3225   20.543   5.3627   45.622   4.7373   40.890   6.5575 4.731918 8.089702 
1 1 1   11   41   22 o   27.250   5.3721   10.051   3.0190   10.756   4.5734   9.5074   4.0192   27.829   7.8674   26.672   7.3171 1.157345 10.74411 
1 1 1   11   41   23 o   48.895   4.1906   27.978   3.8077   27.316   4.6190   29.382   6.7268   49.469   4.6686   48.321   6.9605 1.147171 8.381197 
1 1 1   11   41   24 o   16.450   4.8761   2.2530   2.7020   1.0892   3.5976   3.7590   4.0924   14.805   6.4576   18.095   7.3079 -3.290215 9.752248 
1 1 1   11   42    0 o   25.838   6.8563   9.9455   4.6611   9.9455   4.6611   9.9455   4.6611   25.838   9.6963   25.838   9.6963 -0.000000 0.000000 
1 1 1   11   42    1 f   14.248   4.5796  -1.9683   2.8926  -4.3997   3.8539   1.1685   4.3774   11.770   5.6526   16.726   7.2068 -4.955264 9.159155 
1 1 1   11   42    2 o   17.773   5.4973   0.9433   3.8202   3.2132   4.5552  -4.4379   7.0137   18.974   7.6906   16.571   7.8571 2.403025 10.99456 
1 1 1   11   42    3 o   18.016   5.5829   1.1941   3.7364   0.8389   4.7342   1.7808   6.0846   16.893   7.3876   19.139   8.3726 -2.246807 11.16589 
1 1 1   11   42    4 o   22.841   6.9636   4.3974   4.8916   3.4303   5.5008   8.0521   10.694   19.983   8.3177   25.698   11.171 -5.714264 13.92727 
1 1 1   11   42    5 o   30.918   7.7208   13.818   5.5171   13.029   6.3501   16.246   11.143   30.794   9.4277   31.041   12.230 -0.2476292 15.44169 
1 1 1   11   42    6 f   24.229   6.7330   7.3120   4.4640   8.1361   4.9129   3.4106   10.689   25.213   8.3562   23.244   10.560 1.969494 13.46603 
1 1 1   11   42    7 o   36.222   7.0689   18.656   4.7813   18.812   5.2319   17.871   11.777   40.504   6.4586   31.940   12.576 8.563114 14.13777 
1 1 1   11   42    8 o   51.898   6.9417   33.782   5.5357   32.275   6.1544   40.165   12.668   53.786   5.7212   50.009   12.650 3.776955 13.88348 
1 1 1   11   42    9 o   30.396   7.3706   12.636   4.6749   12.123   5.0983   15.349   11.717   30.745   8.1556   30.046   12.280 0.6986427 14.74120 
1 1 1   11   42   10 o   29.273   6.4413   9.9437   3.9167   6.9297   4.6212   17.630   7.3798   23.468   8.0984   35.077   10.019 -11.60890 12.88251 
1 1 1   11   42   11 o   35.694   5.1888   15.718   3.5850   13.746   5.0435   17.732   5.0969   32.951   7.7702   38.438   6.8787 -5.486687 10.37752 
1 1 1   11   42   12 o   33.565   5.4305   13.953   3.5549   11.321   4.6685   17.585   5.4843   29.662   7.7750   37.468   7.5835 -7.806961 10.86094 
1 1 1   11   42   13 o   34.495   4.8249   14.444   3.2633   12.538   4.5910   16.391   4.6395   31.446   7.4122   37.543   6.1790 -6.096331 9.649881 
1 1 1   11   42   14 o   24.362   5.0749   7.0223   2.7918   3.8206   3.6316   11.648   4.3651   18.512   7.0561   30.212   7.2960 -11.69982 10.14987 
1 1 1   11   42   15 o   18.693   5.0042   3.4714   2.7449   0.7727   3.8172   6.3608   3.9498   15.176   6.6354   22.209   7.4925 -7.032387 10.00832 
1 1 1   11   42   16 o   35.086   4.4966   14.279   3.0088   8.7446   3.9681   21.764   4.6149   26.110   7.3112   44.062   5.2368 -17.95172 8.993163 
1 1 1   11   42   17 o   45.152   4.0063   23.037   3.3615   15.440   4.4830   32.795   5.0807   35.680   6.5249   54.624   4.6506 -18.94426 8.012647 
1 1 1   11   42   18 o   16.269   4.8506   1.8812   2.6825   0.8286   3.5262   3.3274   4.1330   14.634   6.3879   17.904   7.3012 -3.269765 9.701165 
1 1 1   11   42   19 f   20.346   5.9272   5.1315   3.7005   5.6013   6.7863   4.9326   4.4145   20.937   8.9963   19.755   7.7197 1.181902 11.85445 
1 1 1   11   42   20 f   39.384   6.1197   23.645   4.5689   18.016   8.1173   26.255   5.5277   31.667   10.741   47.101   5.8679 -15.43399 12.23944 
1 1 1   11   42   21 o   28.094   5.4619   10.943   3.1789   10.069   4.7801   11.636   4.2565   26.478   8.1946   29.710   7.2233 -3.231794 10.92378 
1 1 1   11   42   22 o   19.574   5.5785   4.9853   3.4102   3.1187   5.7910   5.9762   4.2194   18.348   8.0926   20.801   7.6804 -2.453459 11.15700 
1 1 1   11   43    0 o   37.153   6.3004   17.502   5.7380   17.502   5.7380   17.502   5.7380   37.153   8.9101   37.153   8.9101 -0.000000 0.000000 
1 1 1   11   43    1 o   56.016   4.1401   35.505   4.6114   31.833   6.5554   39.103   6.4882   52.735   6.2154   59.297   5.4709 -6.562572 8.280200 
1 1 1   11   43    2 o   39.182   5.3141   19.063   4.0327   15.434   5.8453   22.360   5.5708   34.276   8.5466   44.088   6.3178 -9.812176 10.62817 
1 1 1   11   43    3 f   17.699   5.1193   2.2642   3.0815  -1.3706   4.9930   4.5006   3.9164   15.454   7.0841   19.943   7.3923 -4.488955 10.23866 
1 1 1   11   43    4 o   23.058   6.1292   6.1132   3.6647   9.2574   6.3773   4.5630   4.4779   25.868   9.4541   20.248   7.8031 5.619865 12.25835 
1 1 1   11   43    5 o   18.642   5.9111   0.9543   4.5866   2.3578   5.9400  -1.1182   7.2181   19.147   8.3243   18.138   8.3947 1.009485 11.82220 
1 1 1   11   43    6 o   30.563   5.5035   13.592   3.8972   5.1951   6.8209   17.662   4.7486   21.887   9.1946   39.238   6.0510 -17.35107 11.00701 
1 1 1   11   43    7 o   17.375   5.2036   2.0902   3.0702   2.4174   4.9111   1.8803   3.9337   18.149   7.7207   16.601   6.9786 1.547709 10.40721 
1 1 1   11   43    8 o   42.384   4.5123   20.493   3.7638   24.751   6.0148   17.753   4.8252   45.699   6.5810   39.070   6.1752 6.629124 9.024526 
1 1 1   11   43    9 o   38.745   5.1720   18.547   3.8145   20.639   5.9669   17.101   4.9605   40.182   7.6996   37.308   6.9077 2.873993 10.34408 
1 1 1   11   43   10 o   34.843   5.8345   16.398   4.0144   14.823   5.8134   17.833   5.5503   32.553   8.7424   37.133   7.7289 -4.579643 11.66900 
1 1 1   11   43   11 o   35.129   5.7944   16.663   4.0433   13.398   5.7482   19.862   5.6884   30.704   8.8657   39.555   7.4633 -8.851526 11.58886 
1 1 1   11   43   12 o   25.404   5.7197   8.6947   3.3147   7.3197   4.7200   10.033   4.6560   23.422   8.1746   27.386   8.0023 -3.963940 11.43946 
1 1 1   11   43   13 f   36.432   5.0223   16.422   3.5753   19.676   5.1345   13.358   4.9814   40.931   6.2721   31.932   7.8458 8.999298 10.04465 
1 1 1   11   43   14 o   24.464   5.6576   8.2345   3.3038   6.0300   4.8679   10.117   4.4984   21.514   8.1784   27.413   7.8196 -5.898546 11.31513 
1 1 1   11   43   15 o   18.321   5.2613   3.5462   3.0314   2.3842   4.1577   4.8651   4.4294   16.878   7.1385   19.765   7.7309 -2.887173 10.52258 
1 1 1   11   43   16 o   16.242   5.0473   1.4040   3.1845   0.3053   4.7704   2.2871   4.2770   15.663   7.0936   16.822   7.1820 -1.158717 10.09459 
1 1 1   11   43   17 o   20.124   5.5113   4.9292   3.2023   7.1356   4.7876   3.1429   4.3077   22.502   8.1946   17.746   7.3719 4.755941 11.02258 
1 1 1   11   43   18 o   20.287   5.0340   4.4571   2.7897   0.9246   3.7140   9.0306   4.2260   14.924   6.5349   25.649   7.6589 -10.72511 10.06793 
1 1 1   11   43   19 o   25.987   4.4680   8.4277   3.1523  -0.5524   4.5732   16.557   4.3511   14.727   6.7628   37.246   5.8410 -22.51973 8.936004 
1 1 1   11   44    0 o   37.236   5.5426   17.080   5.1380   17.080   5.1380   17.080   5.1380   37.236   7.8385   37.236   7.8385 -0.000000 0.000000 
1 1 1   11   44    1 o   33.570   5.3657   14.482   3.5025   13.667   4.6973   15.503   5.2561   32.712   7.3583   34.427   7.8113 -1.714287 10.73134 
1 1 1   11   44    2 f   40.555   4.5290   19.470   3.6654   20.775   5.4068   18.361   4.9861   41.733   6.4779   39.376   6.3313 2.356831 9.058075 
1 1 1   11   44    3 o   14.388   4.5810  -1.3455   3.0313  -6.5590   4.8224   2.0600   3.8975   12.209   5.9646   16.567   6.9546 -4.358098 9.162049 
1 1 1   11   44    4 o   21.623   6.0890   5.9186   4.0629   7.3496   4.8854   2.7090   7.3164   23.329   8.2993   19.917   8.9122 3.412510 12.17806 
1 1 1   11   44    5 o   20.668   5.5962   5.1572   3.1666   5.1720   5.2856   5.1490   3.9550   20.854   8.3536   20.482   7.4491 0.3723698 11.19244 
1 1 1   11   44    6 o   17.891   5.1497   2.8802   2.9499   4.3225   4.1704   1.4360   4.1730   19.471   7.5249   16.310   7.0323 3.160950 10.29939 
1 1 1   11   44    7 o   37.336   4.9481   17.040   3.5323   18.387   5.4003   16.032   4.6697   38.327   7.3074   36.345   6.6735 1.982471 9.896147 
1 1 1   11   44    8 o   39.866   5.6447   20.844   4.3065   19.112   6.7903   22.010   5.5701   36.663   9.2540   43.070   6.4663 -6.407146 11.28939 
1 1 1   11   44    9 o   40.751   5.4610   21.584   4.2651   19.817   6.5614   22.876   5.6127   37.693   8.8462   43.810   6.4058 -6.116562 10.92193 
1 1 1   11   44   10 o   26.076   5.6292   9.4158   3.2554   10.936   4.5540   7.8279   4.6552   28.429   7.7842   23.723   8.1338 4.705664 11.25846 
1 1 1   11   44   11 o   16.335   4.9100   1.5476   2.9143  -0.8373   4.0713   4.0539   4.1736   13.968   6.4003   18.702   7.4476 -4.733775 9.819914 
1 1 1   11   44   12 o   18.636   5.3132   3.9062   3.0702   2.8349   4.2575   5.0669   4.4316   17.354   7.2761   19.919   7.7447 -2.564316 10.62645 
1 1 1   11   44   13 o   14.778   4.6408   0.5726   2.7155   0.7803   3.5387   0.2751   4.2349   14.545   6.3738   15.012   6.7471 -0.4663868 9.281667 
1 1 1   11   44   14 o   24.018   5.3746   7.5643   2.8655   5.9861   3.6853   9.9771   4.5567   21.316   7.2374   26.720   7.9477 -5.403875 10.74922 
1 1 1   11   44   15 o   44.193   4.1303   22.718   3.4213   15.929   4.5635   31.432   5.1698   35.638   6.6499   52.747   4.9006 -17.10867 8.260565 
1 1 1   11   44   16 o   36.170   4.6904   16.955   3.2090   20.207   4.3123   12.919   4.8038   41.894   5.1467   30.446   7.8428 11.44801 9.380717 
1 1 1   11   44   17 o   20.090   4.6193   4.6293   2.8264   9.7278   3.7079  -2.4421   4.3667   27.069   6.8417   13.110   6.2083 13.95930 9.238623 
1 1 1   11   45    0 o   27.858   7.1065   11.985   5.1174   11.985   5.1174   11.985   5.1174   27.858   10.050   27.858   10.050 -0.000000 0.000000 
1 1 1   11   45    1 o   15.707   4.8299   0.9708   2.8990   2.9445   4.1642  -0.8853   4.0384   17.499   7.2573   13.914   6.3752 3.584483 9.659799 
1 1 1   11   45    2 o   32.883   5.6535   15.027   3.6954   13.253   5.5855   16.409   4.9281   30.022   8.7622   35.743   7.1463 -5.720860 11.30692 
1 1 1   11   45    3 o   35.239   5.9478   16.157   4.0260   12.242   4.9638   23.684   6.8826   29.526   8.1456   40.951   8.6692 -11.42475 11.89557 
1 1 1   11   45    4 o   16.658   5.0357   0.3431   3.1543   5.9446   4.9332  -3.5306   4.1024   21.022   8.1717   12.295   5.8869 8.726640 10.07141 
1 1 1   11   45    5 o   25.402   5.7588   9.2797   3.3396   10.085   4.5721   8.3588   4.8897   26.807   7.9586   23.998   8.3256 2.808676 11.51763 
1 1 1   11   45    6 f   22.588   5.3301   6.4990   3.2049   1.9954   4.4945   11.158   4.5714   16.748   7.2604   28.429   7.8055 -11.68150 10.66021 
1 1 1   11   45    7 o   31.179   5.0580   13.091   3.3504   7.3383   4.7711   18.687   4.7060   22.731   8.1901   39.627   5.9378 -16.89631 10.11607 
1 1 1   11   45    8 o   35.536   4.8849   15.911   3.3911   12.727   4.6433   19.550   4.9643   30.759   7.5855   40.314   6.1571 -9.554398 9.769838 
1 1 1   11   45    9 o   43.022   4.4758   22.392   3.6091   15.886   4.9342   29.878   5.2928   34.903   7.3043   51.140   5.1748 -16.23632 8.951586 
1 1 1   11   45   10 o   16.820   5.4498  -1.6294   4.7036   4.2716   5.7264 -13.8678   8.2467   19.587   8.3350   14.052   7.0235 5.535006 10.89958 
1 1 1   11   45   11 o   17.639   5.4445   2.3879   3.5358   3.2795   5.7014   1.8306   4.5072   18.687   8.1402   16.591   7.2323 2.095648 10.88894 
1 1 1   11   45   12 o   16.280   4.8595   2.0989   2.7984   3.6274   3.7190   0.1040   4.2487   17.779   7.0460   14.781   6.6942 2.998775 9.719038 
1 1 1   11   45   13 o   15.899   4.7263   1.0230   2.7380  -2.1871   3.6544   5.1307   4.1339   12.179   5.7355   19.618   7.5136 -7.439292 9.452514 
1 1 1   11   46    0 o   9.0023   4.5278  -3.8377   4.5425  -3.8377   4.5425  -3.8377   4.5425   9.0023   6.4032   9.0023   6.4032 -0.000000 0.000000 
1 1 1   11   46    1 o   22.280   5.0816   5.9697   3.0901   11.432   4.3831   0.5723   4.3572   29.170   7.4783   15.390   6.8823 13.77996 10.16322 
1 1 1   11   46    2 o   14.067   4.7914  -3.0667   3.3893  -3.0861   3.9146  -3.0089   6.7730   12.205   5.8215   15.929   7.6119 -3.724261 9.582850 
1 1 1   11   46    3 o   21.006   5.8871   5.9781   3.7055   5.0655   5.2962   6.8532   5.1861   20.072   8.2384   21.940   8.4119 -1.868341 11.77420 
1 1 1   11   46    4 o   13.448   4.4200  -2.0831   2.9691   0.5647   4.1413  -4.8836   4.2590   15.075   6.7266   11.821   5.7357 3.254735 8.839980 
1 1 1   11   46    5 o   39.300   4.6787   19.401   3.5042   14.780   4.9001   24.237   5.0131   33.104   7.5634   45.496   5.5094 -12.39186 9.357323 
1 1 1   11   46    6 o   28.361   5.2153   10.914   2.9855   11.063   4.2418   10.767   4.2027   28.564   7.3761   28.158   7.3751 0.4056931 10.43067 
1 1 1   11   46    7 o   14.251   4.5612  -0.2088   2.8187   1.4140   4.0494  -1.7343   3.9260   15.568   6.8201   12.934   6.0585 2.633331 9.122437 
1 1 1   11   46    8 o   22.060   5.2415   6.6161   3.5869  -2.3633   5.8832   11.929   4.5253   15.003   7.1512   29.118   7.6652 -14.11506 10.48307 
1 1 1   12    0    0 f  321.560   4.4222  1035.81   40.186  1035.81   40.186  1035.81   40.186  321.560   6.2539  321.560   6.2539 -0.000000 0.000000 
1 1 1   12    0    1 f  256.097   2.6698  656.578   19.329  656.578   19.329  656.578   19.329  256.097   3.7757  256.097   3.7757 -0.000000 0.000000 
1 1 1   12    0    2 o  231.517   2.5200  536.595   16.493  536.595   16.493  536.595   16.493  231.517   3.5638  231.517   3.5638 -0.000000 0.000000 
1 1 1   12    0    3 o  270.874   3.9314  735.382   30.092  735.382   30.092  735.382   30.092  270.874   5.5599  270.874   5.5599 -0.000000 0.000000 
1 1 1   12    0    4 o  193.594   2.6283  375.370   14.380  375.370   14.380  375.370   14.380  193.594   3.7170  193.594   3.7170 -0.000000 0.000000 
1 1 1   12    0    5 o  236.169   2.5297  558.390   16.889  558.390   16.889  558.390   16.889  236.169   3.5775  236.169   3.5775 -0.000000 0.000000 
1 1 1   12    0    6 o   35.999   1.9820   13.197   1.9940   13.197   1.9940   13.197   1.9940   35.999   2.8029   35.999   2.8029 -0.000000 0.000000 
1 1 1   12    0    7 o  126.544   1.9364  160.409   6.9235  160.409   6.9235  160.409   6.9235  126.544   2.7385  126.544   2.7385 -0.000000 0.000000 
1 1 1   12    0    8 o  327.791   3.1446  1076.05   29.143  1076.05   29.143  1076.05   29.143  327.791   4.4471  327.791   4.4471 -0.000000 0.000000 
1 1 1   12    0    9 o  141.377   2.3317  200.309   9.3127  200.309   9.3127  200.309   9.3127  141.377   3.2976  141.377   3.2976 -0.000000 0.000000 
1 1 1   12    0   10 o   9.2984   3.6660   1.1926   1.4148   1.1926   1.4148   1.1926   1.4148   9.2984   5.1846   9.2984   5.1846 -0.000000 0.000000 
1 1 1   12    0   11 o  118.804   2.6834  141.682   8.9967  141.682   8.9967  141.682   8.9967  118.804   3.7949  118.804   3.7949 -0.000000 0.000000 
1 1 1   12    0   12 o   20.515   4.4106   5.2297   2.2296   5.2297   2.2296   5.2297   2.2296   20.515   6.2376   20.515   6.2376 -0.000000 0.000000 
1 1 1   12    0   13 o  164.041   3.0175  269.907   13.980  269.907   13.980  269.907   13.980  164.041   4.2674  164.041   4.2674 -0.000000 0.000000 
1 1 1   12    0   14 o  141.650   4.0205  201.992   16.052  201.992   16.052  201.992   16.052  141.650   5.6858  141.650   5.6858 -0.000000 0.000000 
1 1 1   12    0   15 o   63.851   2.6158   41.214   4.6911   41.214   4.6911   41.214   4.6911   63.851   3.6993   63.851   3.6993 -0.000000 0.000000 
1 1 1   12    0   16 o  100.785   2.7597  102.138   7.8412  102.138   7.8412  102.138   7.8412  100.785   3.9027  100.785   3.9027 -0.000000 0.000000 
1 1 1   12    0   17 o   65.122   2.7635   42.909   5.0521   42.909   5.0521   42.909   5.0521   65.122   3.9081   65.122   3.9081 -0.000000 0.000000 
1 1 1   12    0   18 o  373.522   4.9933  1401.38   52.711  1401.38   52.711  1401.38   52.711  373.522   7.0616  373.522   7.0616 -0.000000 0.000000 
1 1 1   12    0   19 o   24.300   5.3200   7.3908   3.1927   7.3908   3.1927   7.3908   3.1927   24.300   7.5236   24.300   7.5236 -0.000000 0.000000 
1 1 1   12    0   20 o  141.012   2.9493  199.620   11.740  199.620   11.740  199.620   11.740  141.012   4.1710  141.012   4.1710 -0.000000 0.000000 
1 1 1   12    0   21 o  217.451   3.4933  474.497   21.461  474.497   21.461  474.497   21.461  217.451   4.9403  217.451   4.9403 -0.000000 0.000000 
1 1 1   12    0   22 o   80.258   2.9165   65.014   6.5835   65.014   6.5835   65.014   6.5835   80.258   4.1245   80.258   4.1245 -0.000000 0.000000 
1 1 1   12    0   23 o   65.600   2.9894   43.636   5.4995   43.636   5.4995   43.636   5.4995   65.600   4.2277   65.600   4.2277 -0.000000 0.000000 
1 1 1   12    0   24 o   83.816   2.9035   70.868   6.8481   70.868   6.8481   70.868   6.8481   83.816   4.1062   83.816   4.1062 -0.000000 0.000000 
1 1 1   12    0   25 o   36.163   5.8872   15.058   5.2346   15.058   5.2346   15.058   5.2346   36.163   8.3257   36.163   8.3257 -0.000000 0.000000 
1 1 1   12    0   26 o  179.309   3.1333  322.938   15.869  322.938   15.869  322.938   15.869  179.309   4.4312  179.309   4.4312 -0.000000 0.000000 
1 1 1   12    0   27 f  141.917   2.8313  202.361   11.345  202.361   11.345  202.361   11.345  141.917   4.0040  141.917   4.0040 -0.000000 0.000000 
1 1 1   12    0   28 o  117.894   2.7308  139.816   9.0845  139.816   9.0845  139.816   9.0845  117.894   3.8619  117.894   3.8619 -0.000000 0.000000 
1 1 1   12    0   29 o   29.736   3.1667   9.2793   2.5404   9.2793   2.5404   9.2793   2.5404   29.736   4.4783   29.736   4.4783 -0.000000 0.000000 
1 1 1   12    0   30 o  101.702   3.7055  104.980   10.599  104.980   10.599  104.980   10.599  101.702   5.2403  101.702   5.2403 -0.000000 0.000000 
1 1 1   12    0   31 o   35.999   3.9699   13.751   3.8161   13.751   3.8161   13.751   3.8161   35.999   5.6143   35.999   5.6143 -0.000000 0.000000 
1 1 1   12    0   32 o   6.7310   3.1644  -0.2880   1.5371  -0.2880   1.5371  -0.2880   1.5371   6.7310   4.4751   6.7310   4.4751 -0.000000 0.000000 
1 1 1   12    0   33 f  150.462   4.1471  230.236   17.591  230.236   17.591  230.236   17.591  150.462   5.8649  150.462   5.8649 -0.000000 0.000000 
1 1 1   12    0   34 o   95.940   2.6420   92.999   7.1457   92.999   7.1457   92.999   7.1457   95.940   3.7364   95.940   3.7364 -0.000000 0.000000 
1 1 1   12    0   35 o   34.994   5.6750   14.278   4.8844   14.278   4.8844   14.278   4.8844   34.994   8.0256   34.994   8.0256 -0.000000 0.000000 
1 1 1   12    0   36 o   48.307   2.7507   23.959   3.7108   23.959   3.7108   23.959   3.7108   48.307   3.8900   48.307   3.8900 -0.000000 0.000000 
1 1 1   12    0   37 o   34.701   3.1098   12.748   2.9729   12.748   2.9729   12.748   2.9729   34.701   4.3980   34.701   4.3980 -0.000000 0.000000 
1 1 1   12    0   38 o   23.992   4.1162   6.7779   2.4186   6.7779   2.4186   6.7779   2.4186   23.992   5.8212   23.992   5.8212 -0.000000 0.000000 
1 1 1   12    0   39 o   54.267   2.6980   30.194   4.0999   30.194   4.0999   30.194   4.0999   54.267   3.8156   54.267   3.8156 -0.000000 0.000000 
1 1 1   12    0   40 o   53.464   4.2601   30.501   6.3010   30.501   6.3010   30.501   6.3010   53.464   6.0247   53.464   6.0247 -0.000000 0.000000 
1 1 1   12    0   41 o   32.920   3.5933   11.640   3.1681   11.640   3.1681   11.640   3.1681   32.920   5.0817   32.920   5.0817 -0.000000 0.000000 
1 1 1   12    0   42 o   7.2410   3.4073  -0.2909   1.7922  -0.2909   1.7922  -0.2909   1.7922   7.2410   4.8186   7.2410   4.8186 -0.000000 0.000000 
1 1 1   12    0   43 o   25.133   3.9177   7.3475   2.4333   7.3475   2.4333   7.3475   2.4333   25.133   5.5405   25.133   5.5405 -0.000000 0.000000 
1 1 1   12    0   44 o   35.378   2.8455   13.256   2.7840   13.256   2.7840   13.256   2.7840   35.378   4.0241   35.378   4.0241 -0.000000 0.000000 
1 1 1   12    0   45 o   49.075   3.0754   25.327   4.2052   25.327   4.2052   25.327   4.2052   49.075   4.3493   49.075   4.3493 -0.000000 0.000000 
1 1 1   12    0   46 o   5.4477   2.6748  -0.8741   1.3433  -0.8741   1.3433  -0.8741   1.3433   5.4477   3.7828   5.4477   3.7828 -0.000000 0.000000 
1 1 1   12    0   47 o   9.4715   3.7700   1.3186   1.5156   1.3186   1.5156   1.3186   1.5156   9.4715   5.3316   9.4715   5.3316 -0.000000 0.000000 
1 1 1   12    0   48 o   19.111   3.7820   4.5844   1.7672   4.5844   1.7672   4.5844   1.7672   19.111   5.3486   19.111   5.3486 -0.000000 0.000000 
1 1 1   12    0   49 o   21.519   3.5012   5.4950   1.8526   5.4950   1.8526   5.4950   1.8526   21.519   4.9515   21.519   4.9515 -0.000000 0.000000 
1 1 1   12    0   50 o   23.120   3.3223   6.2023   1.9243   6.2023   1.9243   6.2023   1.9243   23.120   4.6984   23.120   4.6984 -0.000000 0.000000 
1 1 1   12    0   51 o   16.961   3.8112   3.8154   1.6043   3.8154   1.6043   3.8154   1.6043   16.961   5.3899   16.961   5.3899 -0.000000 0.000000 
1 1 1   12    1    0 o  152.613   2.0638  233.224   8.9014  233.224   8.9014  233.224   8.9014  152.613   2.9187  152.613   2.9187 -0.000000 0.000000 
1 1 1   12    1    1 o  231.407   2.5111  536.085   11.616  556.175   16.436  516.034   16.420  235.744   3.4859  227.071   3.6155 8.673126 5.022290 
1 1 1   12    1    2 o  333.795   3.4516  1114.49   22.818  1125.66   34.861  1106.12   30.183  335.222   5.1996  332.367   4.5406 2.854980 6.903109 
1 1 1   12    1    3 o   84.152   2.3456   70.454   3.8758   68.774   4.9971   72.989   6.1402   82.906   3.0137   85.398   3.5951 -2.492043 4.691160 
1 1 1   12    1    4 o  517.998   5.2848  2693.45   54.743  2744.84   77.423  2642.08   77.413  522.957   7.4024  513.038   7.5446 9.919128 10.56962 
1 1 1   12    1    5 o  159.370   2.0995  254.156   6.6915  256.649   9.4546  251.653   9.4719  160.154   2.9517  158.586   2.9864 1.567856 4.198936 
1 1 1   12    1    6 o  228.479   2.5017  522.527   11.431  518.410   16.153  526.657   16.180  227.576   3.5489  229.381   3.5268 -1.804382 5.003311 
1 1 1   12    1    7 o  153.662   2.0728  236.320   6.3691  241.834   9.0102  230.813   9.0042  155.454   2.8980  151.869   2.9645 3.585800 4.145687 
1 1 1   12    1    8 o  156.173   2.0929  244.117   6.5364  247.486   9.2384  240.740   9.2494  157.253   2.9374  155.094   2.9819 2.159805 4.185705 
1 1 1   12    1    9 f  228.794   3.2445  529.701   14.471  500.453   22.863  549.250   18.691  223.415   5.1166  234.173   3.9908 -10.75891 6.488961 
1 1 1   12    1   10 o   61.664   2.2980   37.753   2.7875   39.752   4.4052   36.417   3.5999   63.010   3.4956   60.319   2.9840 2.690567 4.596067 
1 1 1   12    1   11 o  368.259   4.4770  1361.67   32.311  1362.94   51.074  1360.82   41.720  368.248   6.9347  368.271   5.6644 -0.2252197E-01 8.954043 
1 1 1   12    1   12 o  261.094   4.4118  684.764   19.997  684.028   39.816  685.012   23.126  260.732   7.6353  261.456   4.4225 -0.7232971 8.823651 
1 1 1   12    1   13 o  130.468   3.3326  171.766   8.2228  167.119   14.055  174.184   10.139  129.065   5.4449  131.872   3.8443 -2.806870 6.665257 
1 1 1   12    1   14 f   99.458   3.2393   98.020   6.0008   96.089   7.2322  102.287   10.751   97.947   3.6919  100.969   5.3237 -3.022644 6.478605 
1 1 1   12    1   15 o  189.082   2.9248  356.182   10.837  348.063   13.917  368.687   17.272  186.399   3.7333  191.765   4.5034 -5.365768 5.849559 
1 1 1   12    1   16 o   62.987   2.5317   40.022   3.0858   40.889   3.9217   38.613   5.0001   63.904   3.0684   62.071   4.0277 1.832977 5.063385 
1 1 1   12    1   17 o  101.914   3.0532   99.879   5.4400   95.687   6.2524  112.939   11.036   97.751   3.1981  106.076   5.2020 -8.325256 6.106442 
1 1 1   12    1   18 o   43.596   3.4086   18.682   2.4991   18.365   2.8357   19.781   5.2880   42.823   3.3109   44.369   5.9591 -1.546284 6.817135 
1 1 1   12    1   19 o   54.017   3.5458   31.104   3.1504   32.672   3.6077   26.066   6.4657   57.120   3.1580   50.914   6.3496 6.206196 7.091572 
1 1 1   12    1   20 o  175.907   2.8450  310.729   9.8103  313.006   12.699  307.358   15.450  176.751   3.5922  175.064   4.4128 1.687149 5.690063 
1 1 1   12    1   21 o  217.234   2.8028  473.097   12.177  467.183   17.211  479.023   17.229  215.872   3.9865  218.596   3.9409 -2.724457 5.605593 
1 1 1   12    1   22 o  172.179   2.9283  298.405   9.8509  292.080   15.621  302.581   12.693  170.604   4.5781  173.754   3.6526 -3.150528 5.856656 
1 1 1   12    1   23 o  194.604   3.7816  376.110   12.781  389.827   25.660  371.585   14.739  196.695   6.5228  192.514   3.8281 4.181046 7.563168 
1 1 1   12    1   24 o  108.814   3.3438  118.300   6.7976  120.629   12.040  117.210   8.2358  109.515   5.4969  108.114   3.8089 1.401207 6.687556 
1 1 1   12    1   25 f   90.550   3.2411   79.722   5.5191   90.222   9.8734   74.951   6.6561   94.678   5.2142   86.421   3.8509 8.257309 6.482104 
1 1 1   12    1   26 o  106.614   3.4540  116.234   6.8171  109.390   12.024  119.476   8.2757  104.131   5.7735  109.097   3.7928 -4.966370 6.907904 
1 1 1   12    1   27 o   87.482   3.3176   76.994   5.3905   77.128   9.6076   76.932   6.5121   87.432   5.4943   87.532   3.7198 -0.9928131E-01 6.635109 
1 1 1   12    1   28 o  158.901   3.7186  253.699   11.102  259.085   19.444  251.094   13.524  159.875   6.0810  157.927   4.2817 1.948227 7.437183 
1 1 1   12    1   29 o   78.273   3.3548   62.176   4.8700   60.959   8.6524   62.741   5.8920   77.568   5.5773   78.977   3.7302 -1.408760 6.709695 
1 1 1   12    1   30 o   38.445   5.0857   0.0000   0.0000  ?   ?    14.979   3.9104  ?   ?    38.445   5.0857      ?      ? 
1 1 1   12    1   31 f   77.783   4.9966   0.0000   0.0000  ?   ?    61.389   7.7730  ?   ?    77.783   4.9966      ?      ? 
1 1 1   12    1   32 o   42.359   4.0228   0.0000   0.0000  ?   ?    18.143   3.4080  ?   ?    42.359   4.0228      ?      ? 
1 1 1   12    1   33 o   77.628   3.6868   60.935   5.6807   65.576   8.6925   57.475   7.5050   80.124   5.4244   75.132   4.9946 4.992073 7.373642 
1 1 1   12    1   34 o  115.809   4.0296  137.797   9.3322  139.489   13.164  136.088   13.232  116.551   5.6472  115.067   5.7496 1.484436 8.059108 
1 1 1   12    1   35 o  110.827   3.3887  125.330   7.0013  125.383   12.368  125.305   8.4931  110.437   5.5996  111.217   3.8182 -0.7799759 6.777489 
1 1 1   12    1   36 o   45.861   2.6497   21.293   2.4269   22.956   3.5042   19.760   3.3644   47.590   3.6816   44.132   3.8118 3.458454 5.299439 
1 1 1   12    1   37 o   40.981   2.8654   17.165   2.3380   16.732   3.4481   17.534   3.1809   40.459   4.2612   41.503   3.8320 -1.044209 5.730836 
1 1 1   12    1   38 o   16.580   3.7778   2.8304   1.4096   2.3435   2.3544   3.1024   1.7598   16.050   5.7562   17.110   4.8942 -1.059879 7.555570 
1 1 1   12    1   39 o   82.251   2.3579   68.066   3.7973   72.164   6.0933   65.463   4.8554   84.135   3.6212   80.367   3.0208 3.767998 4.715715 
1 1 1   12    1   40 o   85.748   2.3233   73.786   3.8987   80.044   6.2922   69.885   4.9671   88.525   3.5539   82.970   2.9933 5.555222 4.646500 
1 1 1   12    1   41 o   18.755   3.6428   4.0179   1.3724   2.7892   2.5776   4.5040   1.6214   16.963   6.0289   20.548   4.0904 -3.585558 7.285544 
1 1 1   12    1   42 o   47.036   2.5353   22.336   2.2899   24.328   3.8822   21.274   2.8358   48.447   4.0066   45.625   3.1077 2.822197 5.070570 
1 1 1   12    1   43 o   13.230   3.6891   1.3610   1.3228  -2.0390   3.4407   1.9508   1.4329   12.667   5.8371   13.793   4.5129 -1.125696 7.378230 
1 1 1   12    1   44 o   29.030   3.6864   7.3486   1.6701   12.677   4.1060   6.2923   1.8282   33.426   6.3708   24.633   3.7108 8.792381 7.372713 
1 1 1   12    1   45 o   27.544   3.2171   6.8067   1.5879   12.286   3.1252   4.8996   1.8437   33.961   4.6012   21.126   4.4975 12.83424 6.434211 
1 1 1   12    1   46 o   22.447   3.1374   5.3546   1.3258   6.3788   2.1819   4.7551   1.6694   24.013   4.7111   20.881   4.1446 3.131613 6.274748 
1 1 1   12    1   47 o   14.550   3.2756   2.2638   1.0320   2.1803   1.8399   2.3022   1.2465   14.585   5.1026   14.514   4.1087 0.7074833E-01 6.551172 
1 1 1   12    1   48 o   19.030   3.3371   3.2205   1.0943   6.2614   2.4192   2.4383   1.2270   23.229   5.3192   14.831   4.0314 8.398210 6.674288 
1 1 1   12    1   49 o   21.649   4.9881   6.0543   2.4760   6.7159   2.9295   4.4001   4.6323   23.545   6.1532   19.752   7.8525 3.792538 9.976135 
1 1 1   12    1   50 o   13.808   4.0855   1.1873   1.9452   2.3924   2.2082  -2.9876   4.1101   15.015   5.5538   12.601   5.9935 2.414772 8.171051 
1 1 1   12    1   51 f   40.751   4.6864   21.011   3.3415   21.333   4.0185   20.290   6.0154   43.544   4.6144   37.958   8.1582 5.586163 9.372719 
1 1 1   12    2    0 o   28.362   2.2446   8.3453   1.7616   8.3453   1.7616   8.3453   1.7616   28.362   3.1743   28.362   3.1743 -0.000000 0.000000 
1 1 1   12    2    1 o  208.864   2.3683  436.554   9.8928  434.053   13.986  439.058   13.995  208.265   3.3578  209.463   3.3406 -1.198120 4.736511 
1 1 1   12    2    2 o   65.488   2.0727   42.947   2.7116   40.583   3.8381   45.302   3.8313   63.686   3.0133   67.290   2.8469 -3.603527 4.145473 
1 1 1   12    2    3 o  145.493   2.1775  211.826   6.2711  211.907   8.2963  211.719   9.5787  145.531   2.8503  145.454   3.2927 0.7763672E-01 4.355024 
1 1 1   12    2    4 o  209.283   2.5777  438.686   10.674  440.437   14.115  436.348   16.311  209.785   3.3643  208.781   3.9063 1.004227 5.155326 
1 1 1   12    2    5 o  209.529   2.5833  440.058   10.707  435.270   16.352  443.652   14.167  208.515   3.9211  210.544   3.3643 -2.029022 5.166577 
1 1 1   12    2    6 o  258.748   2.6977  670.291   13.960  675.609   19.734  664.964   19.751  259.777   3.7983  257.720   3.8320 2.057465 5.395463 
1 1 1   12    2    7 o  110.824   1.8866  122.904   4.1812  124.667   5.9078  121.136   5.9184  111.620   2.6464  110.027   2.6895 1.593124 3.773173 
1 1 1   12    2    8 o   77.870   2.2301   61.797   3.2711   57.328   5.5640   64.157   4.0437   75.667   3.6766   80.074   2.5250 -4.407097 4.460173 
1 1 1   12    2    9 o  103.305   2.4169  106.824   4.8960  106.949   7.7272  106.741   6.3285  103.343   3.7386  103.266   3.0642 0.7680511E-01 4.833874 
1 1 1   12    2   10 o  323.839   4.0465  1049.26   25.716  1067.95   40.647  1036.78   33.207  326.134   6.2317  321.543   5.1637 4.590851 8.093048 
1 1 1   12    2   11 o  154.358   2.6498  237.149   8.0412  246.424   12.698  230.940   10.390  156.843   4.0479  151.873   3.4206 4.970016 5.299644 
1 1 1   12    2   12 o   71.488   2.5604   50.976   3.6535   47.393   4.9926   55.105   5.3605   68.794   3.6287   74.181   3.6131 -5.387070 5.120721 
1 1 1   12    2   13 o   78.682   2.6021   62.053   4.0883   63.042   5.6526   60.968   5.9202   79.343   3.5621   78.020   3.7940 1.323265 5.204174 
1 1 1   12    2   14 o   45.431   2.7161   20.392   2.4496   18.342   3.2341   23.150   3.7518   42.791   3.7789   48.071   3.9023 -5.280468 5.432127 
1 1 1   12    2   15 o  115.754   2.2151  134.134   5.1263  133.283   7.1450  135.036   7.3591  115.377   3.0964  116.130   3.1685 -0.7531052 4.430203 
1 1 1   12    2   16 o   44.511   2.2054   19.694   1.9527   21.189   2.9532   18.533   2.6029   45.999   3.2101   43.023   3.0250 2.975418 4.410787 
1 1 1   12    2   17 o  221.034   2.8579  489.658   12.634  491.614   17.847  487.693   17.887  221.478   4.0290  220.590   4.0543 0.8880920 5.715745 
1 1 1   12    2   18 o   94.169   2.1860   88.780   4.1156   88.387   5.7377   89.197   5.9067   93.955   3.0534   94.382   3.1292 -0.4264984 4.372078 
1 1 1   12    2   19 o   27.707   3.3200   7.9377   1.7599   8.4926   2.3255   7.1938   2.6925   29.110   3.9943   26.303   5.3041 2.806671 6.639900 
1 1 1   12    2   20 o  227.281   3.2326  516.976   14.421  511.987   18.638  524.415   22.763  225.984   4.1238  228.578   4.9792 -2.593613 6.465135 
1 1 1   12    2   21 o  118.482   2.5062  139.950   5.8451  136.785   7.5804  144.592   9.1797  116.857   3.2435  120.106   3.8215 -3.249565 5.012373 
1 1 1   12    2   22 o  108.945   2.5011  120.729   5.3087  127.931   6.8990  110.273   8.3123  113.018   3.0522  104.872   3.9631 8.145523 5.002176 
1 1 1   12    2   23 o   71.769   3.2578   51.914   3.9545   52.100   4.5209   51.307   8.1593   72.117   3.1344   71.421   5.7121 0.6961136 6.515610 
1 1 1   12    2   24 o   74.559   2.5993   55.737   3.8747   57.686   5.5026   53.821   5.4571   75.855   3.6271   73.264   3.7242 2.590698 5.198621 
1 1 1   12    2   25 o  119.098   2.7440  142.373   6.5318  149.257   9.2841  135.626   9.1913  121.957   3.8063  116.239   3.9536 5.718361 5.488082 
1 1 1   12    2   26 o  124.695   2.7769  156.124   6.9251  156.441   9.8260  155.811   9.7614  124.819   3.9361  124.570   3.9180 0.2494354 5.553730 
1 1 1   12    2   27 o   56.167   2.7566   31.751   3.0841   35.242   4.3827   28.327   4.3408   59.244   3.6989   53.090   4.0881 6.153267 5.513137 
1 1 1   12    2   28 o   49.474   2.7099   24.565   2.6784   26.189   3.8769   23.083   3.7047   51.038   3.7981   47.911   3.8663 3.126595 5.419726 
1 1 1   12    2   29 o   83.598   3.7212   70.845   6.1865   69.398   9.1992   72.040   8.3590   82.761   5.5577   84.435   4.9500 -1.674171 7.442443 
1 1 1   12    2   30 o   82.476   3.5598   68.866   5.8678   70.518   8.4930   67.356   8.1165   83.410   5.0911   81.543   4.9769 1.867378 7.119593 
1 1 1   12    2   31 o   38.965   3.3286   14.606   2.4734   17.968   4.3511   13.001   3.0064   42.058   5.1728   35.871   4.1905 6.186848 6.657193 
1 1 1   12    2   32 o   85.105   3.0679   72.547   4.9371   75.929   8.5854   70.875   6.0348   86.399   4.9685   83.811   3.6002 2.588097 6.135747 
1 1 1   12    2   33 o  144.505   2.9462  211.469   8.5144  211.558   12.107  211.383   11.976  144.525   4.1886  144.484   4.1445 0.4081726E-01 5.892480 
1 1 1   12    2   34 o   46.281   4.2517   21.746   3.9354   21.746   3.9354  ?   ?    46.281   4.2517  ?   ?       ?      ? 
1 1 1   12    2   35 o   69.060   3.1922   47.880   4.0768   50.383   7.4018   46.790   4.8845   70.109   5.2788   68.010   3.5910 2.098785 6.384413 
1 1 1   12    2   36 o   33.940   2.9365   11.549   1.9787   13.359   3.0209   10.189   2.6185   36.232   4.1687   31.648   4.1370 4.584475 5.873081 
1 1 1   12    2   37 o   62.990   2.3387   39.592   2.8424   42.526   4.7555   37.962   3.5455   64.679   3.6762   61.300   2.8919 3.379032 4.677327 
1 1 1   12    2   38 o   68.554   2.2416   46.032   2.9772   54.133   5.0060   41.598   3.7033   72.982   3.4296   64.127   2.8875 8.855499 4.483253 
1 1 1   12    2   39 o   70.667   2.2623   49.466   3.0867   55.399   5.1973   46.233   3.8366   73.747   3.5238   67.587   2.8382 6.159233 4.524673 
1 1 1   12    2   40 o   44.255   2.3813   18.319   1.9924   25.292   3.6139   15.274   2.3881   49.738   3.6329   38.771   3.0797 10.96668 4.762634 
1 1 1   12    2   41 o   34.768   2.4616   10.974   1.5682   16.166   3.0610   9.1261   1.8260   39.609   3.8640   29.927   3.0507 9.681902 4.923133 
1 1 1   12    2   42 o   31.769   7.2160   11.643   4.4817   11.643   4.4817  ?   ?    31.769   7.2160  ?   ?       ?      ? 
1 1 1   12    2   44 o   28.891   5.2670   9.9855   3.0580   9.3491   4.6422   10.473   4.0644   27.783   7.9494   29.999   6.9117 -2.216616 10.53399 
1 1 1   12    2   45 f   19.203   4.7404   3.9948   2.2707   4.9437   3.1794   3.0070   3.2441   20.748   6.7208   17.657   6.6869 3.090521 9.480716 
1 1 1   12    2   46 o   41.629   5.3825   23.145   3.9526   27.588   4.8932   14.804   6.7049   50.503   4.8444   32.754   9.6133 17.74966 10.76492 
1 1 1   12    2   47 o   21.891   4.7297   6.4060   2.3172   7.4907   2.5285   0.7159   5.7911   25.833   5.0748   17.949   7.9830 7.884417 9.459427 
1 1 1   12    2   48 o   18.722   4.6539   4.1178   2.0169   4.4383   2.2685   2.9088   4.4062   19.431   5.5562   18.012   7.4674 1.419245 9.307705 
1 1 1   12    2   49 o   10.673   3.5905  -1.4213   1.6238  -0.8970   1.7710  -4.1872   4.0680   9.2863   4.2410   12.059   5.7950 -2.772360 7.181084 
1 1 1   12    2   50 o   31.498   4.7150   15.162   2.6284   17.439   2.9942   7.5121   5.4874   40.296   3.7152   22.699   8.6673 17.59670 9.430054 
1 1 1   12    2   51 o   28.498   5.0815   9.6231   2.3643   8.9072   2.5875   13.244   5.8189   28.134   4.5984   28.862   9.0633 -0.7276020 10.16306 
1 1 1   12    3    0 o   51.267   1.8491   26.494   2.6665   26.494   2.6665   26.494   2.6665   51.267   2.6151   51.267   2.6151 -0.000000 0.000000 
1 1 1   12    3    1 f  127.814   2.1025  163.150   5.3191  165.568   8.1560  161.361   7.0167  128.631   3.1703  126.996   2.7626 1.634666 4.205065 
1 1 1   12    3    2 o  185.770   2.5884  345.442   9.6153  353.169   13.609  337.739   13.588  187.847   3.6223  183.694   3.6984 4.152664 5.176788 
1 1 1   12    3    3 o   45.138   1.8952   20.410   1.7074   18.876   2.4123   21.951   2.4170   43.435   2.7769   46.841   2.5799 -3.406349 3.790399 
1 1 1   12    3    4 o  233.462   2.7346  544.684   12.645  538.989   16.717  552.301   19.333  232.054   3.6019  234.870   4.1157 -2.815201 5.469203 
1 1 1   12    3    5 o   44.593   2.4499   20.532   2.1166   16.317   3.1905   23.845   2.8287   40.371   3.9514   48.816   2.8974 -8.444771 4.899867 
1 1 1   12    3    6 o  119.929   2.3557  145.508   5.3252  139.274   9.1249  148.728   6.5577  117.941   3.8684  121.918   2.6894 -3.976448 4.711438 
1 1 1   12    3    7 o  147.873   2.1959  220.375   6.4133  208.275   9.7222  229.697   8.5331  144.243   3.3701  151.503   2.8162 -7.260025 4.391832 
1 1 1   12    3    8 o  210.470   3.0852  445.463   12.709  435.565   20.047  452.114   16.433  208.465   4.8082  212.474   3.8670 -4.008362 6.170310 
1 1 1   12    3    9 o  243.395   3.3582  595.095   16.004  587.250   25.274  600.347   20.679  241.994   5.2221  244.795   4.2237 -2.801758 6.716349 
1 1 1   12    3   10 o  250.544   3.3526  631.386   16.440  618.397   25.945  640.100   21.250  248.321   5.2241  252.768   4.2035 -4.447128 6.705276 
1 1 1   12    3   11 o  264.869   3.1621  703.223   16.746  719.891   23.622  686.385   23.743  268.033   4.4066  261.705   4.5361 6.327972 6.324117 
1 1 1   12    3   12 f  232.543   3.5574  542.170   16.541  526.441   23.264  558.251   23.524  229.127   5.0768  235.959   4.9847 -6.832504 7.114806 
1 1 1   12    3   13 o  101.507   2.6413  103.105   5.3597  100.017   7.4448  106.428   7.7224   99.931   3.7250  103.083   3.7457 -3.152473 5.282585 
1 1 1   12    3   14 o  147.128   2.8913  217.057   8.5013  222.270   11.888  211.603   12.161  148.944   3.9909  145.312   4.1846 3.631699 5.782562 
1 1 1   12    3   15 o  192.582   2.4760  372.156   9.4391  366.578   14.359  376.400   12.526  191.286   3.7534  193.878   3.2303 -2.591934 4.952024 
1 1 1   12    3   16 o   99.129   2.0548   97.980   4.0451  101.621   6.1418   95.190   5.3757  100.743   3.0483   97.515   2.7563 3.228462 4.109665 
1 1 1   12    3   17 o  201.082   2.5472  407.040   10.120  391.451   15.400  418.889   13.427  197.646   3.8959  204.518   3.2826 -6.870972 5.094448 
1 1 1   12    3   18 o  234.831   2.9561  552.740   13.883  550.513   19.529  555.015   19.740  234.355   4.1666  235.308   4.1945 -0.9527283 5.912265 
1 1 1   12    3   19 o  136.189   2.1876  186.116   5.9058  182.643   8.9227  188.824   7.8785  135.043   3.3037  137.334   2.8684 -2.291626 4.375124 
1 1 1   12    3   20 f   63.657   2.1473   40.422   2.7243   42.370   4.0593   38.825   3.6748   65.044   3.1204   62.269   2.9508 2.775795 4.294664 
1 1 1   12    3   21 o   54.075   2.3512   29.277   2.5411   27.779   3.5529   30.846   3.6357   52.658   3.3736   55.491   3.2760 -2.833473 4.702431 
1 1 1   12    3   22 o   35.975   2.6991   12.972   1.9418   12.783   2.7272   13.168   2.7656   35.708   3.8187   36.242   3.8155 -0.5337105 5.398149 
1 1 1   12    3   23 f   42.809   2.8281   18.272   2.3808   18.954   3.7544   17.812   3.0792   43.464   4.3190   42.154   3.6523 1.309399 5.656182 
1 1 1   12    3   24 o   55.351   2.5668   30.203   2.7995   33.642   4.4360   27.927   3.6090   57.918   3.8296   52.784   3.4186 5.133434 5.133499 
1 1 1   12    3   25 o  101.953   2.4457  104.178   4.9051  104.659   7.6703  103.846   6.3802  102.125   3.7554  101.781   3.1343 0.3436890 4.891458 
1 1 1   12    3   26 o  174.894   3.8768  310.347   12.698  302.554   22.122  314.176   15.508  172.994   6.3940  176.794   4.3858 -3.800140 7.753570 
1 1 1   12    3   27 o  121.144   2.7341  147.418   6.6238  148.456   9.4407  146.412   9.2960  121.561   3.8831  120.726   3.8500 0.8352585 5.468210 
1 1 1   12    3   28 o   84.761   2.6148   72.166   4.4307   75.305   6.3530   69.194   6.1823   86.558   3.6698   82.965   3.7259 3.592575 5.229682 
1 1 1   12    3   29 o   37.088   3.1920   14.076   2.3327   15.642   3.1662   12.216   3.4499   39.412   4.0169   34.765   4.9618 4.646801 6.383983 
1 1 1   12    3   30 o   73.441   3.3876   54.139   4.9474   62.968   7.3476   46.817   6.6916   78.897   4.6564   67.985   4.9214 10.91251 6.775161 
1 1 1   12    3   31 o   12.966   3.6690   0.9077   1.0826   1.0305   2.8943   0.8878   1.1673   15.143   6.1333   10.789   4.0285 4.353114 7.337973 
1 1 1   12    3   32 o   96.658   2.2553   93.952   4.3338  108.652   6.2796   80.582   5.9886  103.902   3.0219   89.414   3.3488 14.48758 4.510692 
1 1 1   12    3   33 o   58.345   3.4880   34.839   3.8095   35.198   4.6504   34.107   6.6418   58.990   3.9417   57.699   5.7556 1.291420 6.975942 
1 1 1   12    3   34 o  116.293   5.5828  138.826   12.985  138.826   12.985  ?   ?   116.293   5.5828  ?   ?       ?      ? 
1 1 1   12    3   35 o   29.842   4.7708   9.0405   2.4771   8.4870   2.8476   10.762   5.0222   28.363   5.2151   31.321   7.9902 -2.958475 9.541540 
1 1 1   12    3   36 o   26.283   5.2984   7.5326   2.9618   8.9493   4.0985   5.9841   4.2850   28.621   7.1686   23.944   7.8040 4.676691 10.59676 
1 1 1   12    3   37 o   98.389   3.4965  101.553   6.3810  105.016   7.7852   94.466   11.138  101.565   3.8326   95.213   5.8491 6.351616 6.992934 
1 1 1   12    3   38 o   45.564   4.4805   24.942   3.3964   29.756   4.1762   15.537   5.8371   53.986   3.8679   37.142   8.0832 16.84439 8.960938 
1 1 1   12    3   39 o   20.810   4.7600   4.2019   2.1284   3.4432   2.5579   5.9095   3.8375   18.312   6.0296   23.309   7.3670 -4.997005 9.519925 
1 1 1   12    3   40 o   56.962   3.5771   34.429   3.7643   35.474   4.5770   32.243   6.6174   58.807   3.8916   55.116   6.0031 3.690250 7.154163 
1 1 1   12    3   41 o   30.369   4.4853   9.8354   2.4780   9.0566   2.9742   11.603   4.4810   28.863   5.3531   31.876   7.1984 -3.013636 8.970667 
1 1 1   12    3   42 o   13.501   5.6387   0.6683   2.5411   0.6683   2.5411  ?   ?    13.501   5.6387  ?   ?       ?      ? 
1 1 1   12    3   43 o   21.435   5.8131   5.1656   2.5548   5.1656   2.5548  ?   ?    21.435   5.8131  ?   ?       ?      ? 
1 1 1   12    3   44 o   68.262   4.0590   51.035   5.4495   61.516   7.7649   40.862   7.6500   75.782   5.1232   60.742   6.2971 15.04053 8.117937 
1 1 1   12    3   45 o   46.253   3.6862   23.973   3.1300   25.531   3.8398   20.888   5.4032   49.374   3.8886   43.132   6.2636 6.241856 7.372487 
1 1 1   12    3   46 o   19.978   4.4094   4.1737   2.2213   7.5657   3.1831   0.9541   3.1012   25.345   6.2992   14.611   6.1718 10.73358 8.818754 
1 1 1   12    3   47 o   31.429   4.6323   11.764   2.8573   13.359   3.9088   9.9324   4.1874   34.561   5.6549   28.297   7.3386 6.264381 9.264609 
1 1 1   12    3   48 o   15.023   4.3721   1.6428   2.0920   1.8758   3.2359   1.4754   2.7421   15.618   6.4298   14.429   5.9260 1.189623 8.744151 
1 1 1   12    3   49 o   17.721   4.1993   3.7929   1.9675   5.2464   2.3140   0.0000   3.7380   21.109   5.4465   14.333   6.3930 6.776070 8.398520 
1 1 1   12    3   50 o   23.857   4.7906   7.7127   2.2833   8.1733   2.5853   6.0794   4.8685   26.543   5.0521   21.171   8.1410 5.371401 9.581158 
1 1 1   12    3   51 o   20.528   4.5126   5.9962   2.1735   7.0078   2.4366   2.0565   4.8086   24.260   5.1746   16.796   7.3945 7.464378 9.025247 
1 1 1   12    4    0 o  284.853   3.3211  812.678   26.742  812.678   26.742  812.678   26.742  284.853   4.6968  284.853   4.6968 -0.000000 0.000000 
1 1 1   12    4    1 o   59.768   2.3981   36.270   2.7920   33.262   4.3803   38.329   3.6234   57.645   3.7994   61.892   2.9272 -4.247234 4.796233 
1 1 1   12    4    2 o  264.791   3.1596  702.153   16.732  710.969   23.649  693.318   23.675  266.458   4.4378  263.124   4.4988 3.333527 6.319252 
1 1 1   12    4    3 o  185.998   2.4198  346.125   8.9156  347.101   13.588  345.388   11.814  186.217   3.6485  185.779   3.1797 0.4388428 4.839574 
1 1 1   12    4    4 o   63.670   1.9343   40.614   2.4484   40.073   3.6551   41.054   3.2977   63.283   2.8879   64.057   2.5740 -0.7736626 3.868512 
1 1 1   12    4    5 o  184.760   2.5779  341.745   9.5256  343.350   13.436  340.123   13.507  185.198   3.6274  184.323   3.6640 0.8744659 5.155837 
1 1 1   12    4    6 o  112.436   2.3512  129.184   4.9561  118.742   8.4864  134.588   6.1055  108.896   3.8966  115.977   2.6322 -7.081123 4.702332 
1 1 1   12    4    7 o  121.110   2.4884  146.997   5.9151  146.087   9.2922  147.617   7.6697  120.781   3.8467  121.440   3.1578 -0.6586151 4.976845 
1 1 1   12    4    8 o  157.716   2.6734  246.460   8.2928  263.203   13.146  235.393   10.688  162.101   4.0547  153.331   3.4852 8.769577 5.346736 
1 1 1   12    4    9 o  237.445   3.2758  564.000   15.261  570.485   24.102  559.660   19.717  238.532   5.0522  236.358   4.1710 2.174179 6.551508 
1 1 1   12    4   10 o  200.038   2.6659  400.753   10.663  389.570   15.029  412.091   15.132  197.225   3.8101  202.852   3.7298 -5.627228 5.331842 
1 1 1   12    4   11 o  150.379   2.6459  227.610   7.8130  220.279   12.168  232.753   10.191  148.286   4.1029  152.472   3.3421 -4.186630 5.291810 
1 1 1   12    4   12 o  120.864   2.7219  146.185   6.5765  140.487   9.1537  152.264   9.4547  118.431   3.8646  123.297   3.8341 -4.865959 5.443823 
1 1 1   12    4   13 o  106.655   2.6657  113.978   5.6806  114.911   7.8794  112.968   8.1971  107.114   3.6781  106.196   3.8594 0.9176178 5.331346 
1 1 1   12    4   14 o   56.359   2.0002   31.736   2.2484   32.561   3.3230   31.038   3.0534   57.033   2.9132   55.686   2.7416 1.346275 4.000427 
1 1 1   12    4   15 o   56.826   2.0311   32.473   2.2950   30.707   3.3765   33.990   3.1289   55.380   3.0485   58.273   2.6847 -2.893311 4.062157 
1 1 1   12    4   16 o   94.957   2.0405   90.718   3.8366   86.840   5.7813   93.769   5.1286   93.126   3.1040   96.788   2.6494 -3.661201 4.080952 
1 1 1   12    4   17 o  185.342   2.4268  343.282   8.9216  350.052   13.573  338.132   11.839  186.929   3.6304  183.754   3.2213 3.175415 4.853503 
1 1 1   12    4   18 o   23.114   3.3414   5.5625   1.4927   5.1590   2.1176   5.9611   2.1046   22.240   4.8931   23.989   4.5515 -1.748957 6.682715 
1 1 1   12    4   19 o   97.657   2.0925   96.107   4.0425   90.802   6.0885  100.290   5.4061   95.221   3.1971  100.093   2.7006 -4.872231 4.184996 
1 1 1   12    4   20 o   77.037   2.0521   59.662   3.1393   57.209   4.6725   61.681   4.2385   75.581   3.0911   78.493   2.6999 -2.912384 4.104169 
1 1 1   12    4   21 o  140.893   2.1949  198.394   6.1398  202.268   9.2997  195.401   8.1747  142.097   3.2723  139.689   2.9260 2.408646 4.389709 
1 1 1   12    4   22 o  136.337   2.2044  186.790   5.9554  181.532   8.9871  190.906   7.9519  134.604   3.3384  138.070   2.8797 -3.465637 4.408759 
1 1 1   12    4   23 o  121.346   2.5828  147.660   6.1462  147.319   9.6888  147.890   7.9508  121.200   3.9971  121.492   3.2721 -0.2926407 5.165596 
1 1 1   12    4   24 o  186.298   2.9176  349.491   10.645  342.248   16.767  354.382   13.777  184.606   4.5412  187.989   3.6643 -3.383591 5.835252 
1 1 1   12    4   25 o   81.632   2.4309   66.427   3.9005   69.009   6.1617   64.700   5.0386   82.927   3.7151   80.336   3.1360 2.590935 4.861711 
1 1 1   12    4   26 o   19.182   3.5340   2.8460   1.3455   6.7113   2.5847   1.4093   1.5758   25.342   5.2741   13.023   4.7054 12.31886 7.067970 
1 1 1   12    4   27 o   45.272   3.9231   19.952   3.1368   19.158   3.6282   22.301   6.2419   43.650   4.1560   46.895   6.6552 -3.244537 7.846274 
1 1 1   12    4   28 o   64.407   3.5940   43.606   4.2624   46.800   5.2240   37.245   7.3726   68.217   3.8289   60.596   6.0834 7.621269 7.188060 
1 1 1   12    4   29 o   15.377   6.3816   0.6365   3.2234   0.6365   3.2234  ?   ?    15.377   6.3816  ?   ?       ?      ? 
1 1 1   12    4   30 o   91.947   5.3875   85.880   9.9072   85.880   9.9072  ?   ?    91.947   5.3875  ?   ?       ?      ? 
1 1 1   12    4   31 o   41.840   4.7526   18.337   3.8201   18.885   5.0357   17.594   5.8629   43.012   5.8539   40.669   7.4888 2.342758 9.505245 
1 1 1   12    4   32 o   81.920   3.4197   67.678   5.1811   66.782   6.2215   69.707   9.3589   81.295   3.8265   82.546   5.6689 -1.250786 6.839463 
1 1 1   12    4   33 o   58.006   3.5148   34.677   3.7722   35.384   4.5715   33.169   6.6778   59.153   3.8641   56.859   5.8722 2.293552 7.029533 
1 1 1   12    4   34 o  111.607   3.9723  126.245   8.8667  126.245   8.8667  ?   ?   111.607   3.9723  ?   ?       ?      ? 
1 1 1   12    4   35 o   77.883   3.8637   61.488   6.0183   61.488   6.0183  ?   ?    77.883   3.8637  ?   ?       ?      ? 
1 1 1   12    4   36 o   58.824   4.0623   35.789   4.7325   29.582   6.5421   42.603   6.8544   53.338   6.1327   64.311   5.3292 -10.97297 8.124682 
1 1 1   12    4   37 o   49.898   3.9524   27.804   3.4833   30.870   4.2145   21.192   6.1880   55.065   3.8268   44.732   6.9167 10.33326 7.904803 
1 1 1   12    4   38 o   95.827   3.5009   96.230   6.2675   98.676   7.6774   91.343   10.852   98.282   3.9058   93.372   5.8113 4.910324 7.001894 
1 1 1   12    4   39 o   25.562   4.7022   7.6346   2.4103   8.7540   2.9394   5.3370   4.2111   28.541   5.3470   22.582   7.7364 5.958807 9.404399 
1 1 1   12    4   40 o   56.188   3.5492   32.529   3.7091   31.823   4.4719   34.087   6.6396   55.643   4.0184   56.734   5.8515 -1.091293 7.098422 
1 1 1   12    4   41 f   45.974   3.7699   22.327   3.2164   22.226   3.8909   22.545   5.7156   46.298   4.2020   45.650   6.2603 0.6486053 7.539783 
1 1 1   12    4   42 o   35.719   4.6869   13.399   3.3482   13.399   3.3482  ?   ?    35.719   4.6869  ?   ?       ?      ? 
1 1 1   12    4   43 o   59.029   3.7230   37.805   3.9612   38.488   4.7240   36.190   7.2704   60.849   3.8817   57.209   6.3542 3.639931 7.446051 
1 1 1   12    4   44 o   49.477   4.4374   27.110   4.3885   26.747   6.0900   27.502   6.3293   49.198   6.1892   49.756   6.3604 -0.5574074 8.874771 
1 1 1   12    4   45 o   23.630   4.1749   6.8932   2.0932   8.6965   2.5980   3.5567   3.5339   28.569   4.5469   18.690   7.0032 9.879574 8.349798 
1 1 1   12    4   46 o   26.003   4.6293   8.2887   2.5088   10.810   3.4082   5.3066   3.7065   30.791   5.7482   21.215   7.2581 9.575565 9.258592 
1 1 1   12    4   47 o   22.225   7.0827   6.0125   3.5416   6.0125   3.5416  ?   ?    22.225   7.0827  ?   ?       ?      ? 
1 1 1   12    4   48 o   14.452   4.2530   0.8234   2.1803   2.9608   3.0225  -1.4955   3.1482   16.852   6.4332   12.051   5.5647 4.801317 8.506021 
1 1 1   12    4   49 o   11.809   3.8233  -1.1205   2.0474  -0.9864   2.8390  -1.2658   2.9554   11.811   5.3860   11.806   5.4279 0.4744530E-02 7.646641 
1 1 1   12    4   50 o   14.285   4.2151   1.3889   1.9960   1.8387   2.9910   1.0277   2.6800   15.022   6.1826   13.548   5.7308 1.474011 8.430102 
1 1 1   12    4   51 o   35.562   3.8853   15.150   2.3786   15.380   2.8278   14.595   4.3984   37.624   3.7580   33.501   6.8014 4.122765 7.770592 
1 1 1   12    5    0 o   34.570   2.9508   12.474   2.8153   12.474   2.8153   12.474   2.8153   34.570   4.1731   34.570   4.1731 -0.000000 0.000000 
1 1 1   12    5    1 o  113.663   2.4571  129.617   5.4700  127.764   8.6296  130.862   7.0724  112.972   3.8193  114.355   3.0923 -1.382751 4.914231 
1 1 1   12    5    2 o  160.349   2.4320  257.396   7.7973  263.884   11.019  250.890   11.035  162.375   3.3932  158.322   3.4848 4.052185 4.863945 
1 1 1   12    5    3 o   77.273   2.0889   59.770   3.2271   60.460   4.5154   59.050   4.6137   77.730   2.9045   76.817   3.0030 0.9136429 4.177860 
1 1 1   12    5    4 f   84.769   2.0864   71.892   3.5364   71.154   4.9350   72.671   5.0700   84.323   2.9263   85.216   2.9748 -0.8929672 4.172841 
1 1 1   12    5    5 o   38.866   2.5352   14.935   1.9060   14.415   2.3881   15.848   3.1635   37.950   3.1463   39.781   3.9761 -1.831013 5.070401 
1 1 1   12    5    6 o  171.695   3.0761  295.306   10.563  293.722   14.864  296.922   15.013  171.230   4.3403  172.159   4.3602 -0.9287262 6.152195 
1 1 1   12    5    7 o  276.020   4.9084  768.448   25.497  756.846   44.138  774.259   31.235  274.223   8.0479  277.817   5.6216 -3.593842 9.816850 
1 1 1   12    5    8 o  323.520   4.4228  1050.89   28.617  1054.74   40.419  1047.02   40.521  324.118   6.2353  322.921   6.2741 1.196838 8.845510 
1 1 1   12    5    9 o   48.119   2.4814   23.599   2.3257   21.132   3.6206   25.332   3.0345   45.932   3.9413   50.307   3.0160 -4.374557 4.962850 
1 1 1   12    5   10 o  430.129   4.5049  1858.04   38.752  1837.13   54.723  1879.07   54.885  427.694   6.3974  432.563   6.3442 -4.868805 9.009732 
1 1 1   12    5   11 o  232.478   3.2710  543.906   14.899  530.420   23.409  553.090   19.317  229.990   5.0891  234.967   4.1106 -4.976303 6.541918 
1 1 1   12    5   12 o  309.221   4.3304  960.153   26.780  960.196   37.737  960.110   38.010  309.233   6.1018  309.210   6.1462 0.2325439E-01 8.660706 
1 1 1   12    5   13 o  173.295   2.7995  301.393   9.5227  298.094   14.937  303.652   12.360  172.463   4.3304  174.126   3.5492 -1.663406 5.599075 
1 1 1   12    5   14 o  133.015   2.1409  177.401   5.6444  175.120   8.5473  179.165   7.5164  132.245   3.2316  133.785   2.8091 -1.540329 4.281882 
1 1 1   12    5   15 o  145.096   2.2016  210.276   6.3426  215.101   9.6122  206.555   8.4410  146.556   3.2794  143.636   2.9383 2.920334 4.403170 
1 1 1   12    5   16 o  100.950   2.1661  102.140   4.3692  105.883   6.1284   98.270   6.2308  102.837   2.9797   99.064   3.1448 3.772789 4.332230 
1 1 1   12    5   17 o  108.941   2.0828  119.343   4.4973  114.578   6.7543  123.139   6.0277  106.969   3.1571  110.912   2.7173 -3.943604 4.165502 
1 1 1   12    5   18 o  225.738   2.7174  511.104   12.146  507.012   18.494  514.208   16.105  224.910   4.1114  226.566   3.5542 -1.656570 5.434746 
1 1 1   12    5   19 f  105.397   2.2686  111.590   4.7659  116.746   6.5767  105.888   6.9160  107.976   3.0454  102.818   3.3633 5.158508 4.537199 
1 1 1   12    5   20 f  216.987   2.8370  472.041   12.310  473.277   17.272  470.764   17.549  217.281   3.9746  216.693   4.0493 0.5878296 5.673983 
1 1 1   12    5   21 o   55.545   2.4616   31.048   2.7132   32.118   3.6540   29.732   4.0505   56.625   3.2265   54.465   3.7185 2.159710 4.923144 
1 1 1   12    5   22 o   77.923   2.5699   61.041   3.9736   59.347   5.9614   62.395   5.3305   76.935   3.8743   78.911   3.3775 -1.975769 5.139818 
1 1 1   12    5   23 o   63.618   2.6846   40.639   3.3881   40.101   5.1101   41.062   4.5259   63.230   4.0409   64.006   3.5355 -0.7756195 5.369274 
1 1 1   12    5   24 o  116.157   2.8656  135.391   6.6485  135.089   9.1659  135.727   9.6581  116.030   3.9498  116.283   4.1528 -0.2532501 5.731215 
1 1 1   12    5   25 o  150.556   3.0089  227.764   9.0551  228.759   12.611  226.704   13.010  150.908   4.1784  150.204   4.3308 0.7042999 6.017845 
1 1 1   12    5   26 o   98.414   2.8113   97.086   5.5215   94.518   7.5246  100.081   8.1273   97.018   3.8780   99.811   4.0714 -2.792946 5.622691 
1 1 1   12    5   27 o   21.657   4.6296   3.2181   2.2589   0.7794   2.7083   8.7936   4.0950   14.471   5.9072   28.844   7.1300 -14.37257 9.259190 
1 1 1   12    5   28 o   73.561   3.7969   54.421   5.5861   54.421   5.5861  ?   ?    73.561   3.7969  ?   ?       ?      ? 
1 1 1   12    5   29 o   38.881   4.5140   15.262   3.5102   15.262   3.5102  ?   ?    38.881   4.5140  ?   ?       ?      ? 
1 1 1   12    5   30 o  111.713   3.9523  126.916   8.8285  123.809   12.335  130.179   12.641  110.311   5.5911  113.114   5.5878 -2.803543 7.904670 
1 1 1   12    5   31 o   55.922   4.0862   31.880   4.5670   30.560   6.3266   33.316   6.5996   54.715   5.7815   57.130   5.7759 -2.415318 8.172343 
1 1 1   12    5   32 o   75.952   3.4359   59.804   4.8407   61.894   5.9024   55.512   8.4603   78.271   3.7705   73.633   5.7449 4.638306 6.871710 
1 1 1   12    5   33 o   63.807   3.4761   42.068   4.1319   43.193   5.0451   39.777   7.2007   65.346   3.8603   62.268   5.7820 3.077202 6.952211 
1 1 1   12    5   34 o   41.643   4.2435   19.323   3.0565   21.302   3.7110   15.150   5.3895   45.831   4.0485   37.455   7.4592 8.376057 8.487041 
1 1 1   12    5   35 o   40.544   4.3624   16.730   3.5374   16.730   3.5374  ?   ?    40.544   4.3624  ?   ?       ?      ? 
1 1 1   12    5   36 o   24.626   5.2782   6.5165   2.8817   8.0018   3.9917   4.8999   4.1644   27.037   7.2367   22.215   7.6857 4.822342 10.55648 
1 1 1   12    5   37 o   43.920   3.7207   19.549   3.0857   18.749   3.7550   21.211   5.4151   42.789   4.3878   45.050   6.0101 -2.261166 7.441373 
1 1 1   12    5   38 o   21.675   4.8558   4.5770   2.2440   3.6547   2.7149   6.5657   3.9866   18.874   6.2118   24.476   7.4651 -5.602293 9.711584 
1 1 1   12    5   39 o   15.843   4.5176   1.5083   2.1433   1.7401   2.6589   1.0784   3.6215   15.434   5.9994   16.252   6.7559 -0.8184452 9.035163 
1 1 1   12    5   40 o   35.301   4.5495   12.806   2.7943   11.917   3.2425   15.371   5.5080   33.843   4.7906   36.759   7.7358 -2.916317 9.099018 
1 1 1   12    5   41 o  102.071   3.9748  107.684   8.1143  107.684   8.1143  ?   ?   102.071   3.9748  ?   ?       ?      ? 
1 1 1   12    5   42 o   34.588   4.6569   12.557   3.2215   12.557   3.2215  ?   ?    34.588   4.6569  ?   ?       ?      ? 
1 1 1   12    5   43 o   31.721   4.3926   11.030   2.6033   10.512   3.2031   12.037   4.4681   31.354   5.1080   32.089   7.1476 -0.7356224 8.785184 
1 1 1   12    5   44 o   18.323   4.9045   3.1987   2.4807   2.5607   3.6211   3.7630   3.4054   17.585   6.9579   19.061   6.9142 -1.475992 9.809057 
1 1 1   12    5   45 f   39.363   3.9367   17.145   2.9925   17.543   3.8144   16.508   4.8260   40.466   4.7131   38.259   6.3070 2.206814 7.873469 
1 1 1   12    5   46 o   13.179   3.8150   0.1806   1.8273   2.6118   2.4407  -2.9202   2.7564   16.085   5.8516   10.274   4.8966 5.810747 7.630075 
1 1 1   12    5   47 f   19.972   6.1022   4.6755   2.6622   4.6755   2.6622  ?   ?    19.972   6.1022  ?   ?       ?      ? 
1 1 1   12    5   48 o   14.049   4.0659   1.1687   1.9001  -0.3522   2.7720   2.5167   2.6097   12.308   5.4972   15.790   5.9923 -3.481682 8.131866 
1 1 1   12    5   49 o   29.117   4.4300   10.802   2.5595   13.683   3.4262   7.1643   3.8500   34.959   4.9004   23.275   7.3814 11.68388 8.859912 
1 1 1   12    5   50 o   19.646   4.5313   3.7903   2.4192  -0.2028   3.2373   8.8404   3.6406   13.157   5.9067   26.134   6.8731 -12.97785 9.062531 
1 1 1   12    6    0 o  119.189   2.7294  142.592   9.1800  142.592   9.1800  142.592   9.1800  119.189   3.8599  119.189   3.8599 -0.000000 0.000000 
1 1 1   12    6    1 o  279.766   3.2687  784.063   18.289  780.720   25.849  787.414   25.881  279.168   4.6296  280.364   4.6157 -1.195801 6.537400 
1 1 1   12    6    2 o  333.527   3.7087  1115.24   24.729  1076.81   34.938  1153.81   35.005  327.756   5.3299  339.299   5.1584 -11.54288 7.417356 
1 1 1   12    6    3 o   85.310   2.1153   72.774   3.6027   66.919   5.0187   79.000   5.1748   81.770   3.0688   88.849   2.9121 -7.078545 4.230593 
1 1 1   12    6    4 o  192.830   2.6444  372.322   10.198  374.212   14.384  370.411   14.461  193.323   3.7202  192.336   3.7593 0.9869232 5.288816 
1 1 1   12    6    5 f  107.766   2.1744  116.321   4.6834  119.678   6.5710  112.854   6.6768  109.350   3.0046  106.182   3.1440 3.168037 4.348822 
1 1 1   12    6    6 o  298.433   4.9501  902.633   25.434  910.194   29.355  879.862   50.944  301.337   4.8708  295.529   8.6191 5.808167 9.900126 
1 1 1   12    6    7 o  126.655   3.3746  158.854   8.0657  166.600   14.105  155.090   9.8319  128.875   5.4722  124.435   3.9506 4.439964 6.749234 
1 1 1   12    6    8 f  158.528   2.9713  251.813   9.4193  256.183   13.293  247.406   13.349  159.913   4.1562  157.143   4.2475 2.769638 5.942681 
1 1 1   12    6    9 o  109.414   2.4295  119.555   5.1823  118.500   6.6125  121.236   8.3432  108.805   3.0387  110.024   3.7915 -1.219032 4.858970 
1 1 1   12    6   10 o   68.128   2.3421   46.536   3.1599   45.976   4.8032   46.963   4.1957   67.760   3.5442   68.495   3.0628 -0.7350845 4.684265 
1 1 1   12    6   11 o  213.345   3.4087  456.231   14.543  448.389   20.419  464.305   20.719  211.484   4.8275  215.206   4.8138 -3.722046 6.817429 
1 1 1   12    6   12 o  101.984   2.6132  103.953   5.3227   96.741   7.3573  111.873   7.7101   98.278   3.7431  105.690   3.6475 -7.411728 5.226398 
1 1 1   12    6   13 o  119.229   2.4361  140.261   5.6872  132.698   7.2491  152.368   9.1716  115.124   3.1484  123.333   3.7183 -8.208397 4.872130 
1 1 1   12    6   14 o  100.431   2.1842  100.962   4.3849  100.162   6.0914  101.822   6.3173  100.020   3.0451  100.841   3.1323 -0.8218002 4.368486 
1 1 1   12    6   15 o  117.065   2.2533  137.127   5.2732  133.935   7.3193  140.573   7.6037  115.651   3.1644  118.480   3.2089 -2.828926 4.506685 
1 1 1   12    6   16 o   70.048   2.1581   48.896   3.0133   46.425   4.0646   51.913   4.4900   68.094   2.9845   72.003   3.1179 -3.908470 4.316121 
1 1 1   12    6   17 o   21.081   3.6183   4.1910   1.5160   2.6303   1.9005   6.9211   2.5136   16.337   5.1866   25.826   5.0465 -9.488922 7.236535 
1 1 1   12    6   18 o  206.492   2.7787  427.694   11.465  443.357   16.093  411.550   16.338  210.346   3.8253  202.638   4.0314 7.708328 5.557401 
1 1 1   12    6   19 o  283.263   3.3251  805.039   18.837  804.971   26.514  805.108   26.766  283.256   4.6803  283.271   4.7244 -0.1522827E-01 6.650230 
1 1 1   12    6   20 o  100.217   2.4925  102.259   4.9024   90.233   7.4150  111.598   6.5342   94.876   3.9077  105.559   3.0950 -10.68364 4.984946 
1 1 1   12    6   21 o   44.166   3.2780   19.939   2.8418   22.569   3.8515   16.795   4.2103   47.442   4.0592   40.890   5.1483 6.551262 6.556079 
1 1 1   12    6   22 o   51.557   2.8601   26.626   2.9473   27.844   4.2510   25.498   4.0899   52.691   4.0339   50.422   4.0557 2.269505 5.720209 
1 1 1   12    6   23 o  109.379   2.5777  117.961   5.5832  134.245   8.6737  106.439   7.2955  115.710   3.7480  103.047   3.5399 12.66316 5.155447 
1 1 1   12    6   24 o   70.546   2.6130   49.604   3.6716   53.468   5.5048   46.507   4.9280   73.001   3.7704   68.092   3.6186 4.909088 5.225901 
1 1 1   12    6   25 o   31.081   4.0130   10.238   2.3821   12.068   3.2002   7.9646   3.5670   34.642   4.6190   27.520   6.5636 7.122358 8.025968 
1 1 1   12    6   26 o  101.672   2.8386  103.688   5.7563  101.756   7.8242  105.968   8.4989  100.656   3.8866  102.688   4.1382 -2.032585 5.677233 
1 1 1   12    6   27 o   53.399   3.7090   29.554   3.5949   30.713   4.3146   26.924   6.5007   55.270   3.9032   51.527   6.3081 3.743313 7.417984 
1 1 1   12    6   28 o   77.417   3.8172   60.289   5.9103   60.289   5.9103  ?   ?    77.417   3.8172  ?   ?       ?      ? 
1 1 1   12    6   29 o   55.551   3.9270   31.094   4.3629   31.094   4.3629  ?   ?    55.551   3.9270  ?   ?       ?      ? 
1 1 1   12    6   30 o   75.831   3.9264   58.524   5.9529   60.385   8.4359   56.678   8.4016   77.050   5.4743   74.611   5.6302 2.438866 7.852880 
1 1 1   12    6   31 o   54.059   4.1871   29.892   4.5262   29.307   6.4072   30.475   6.3949   53.518   5.9860   54.601   5.8561 -1.082550 8.374127 
1 1 1   12    6   32 o   69.565   3.3858   46.907   4.3652   43.443   5.1848   55.339   8.0895   65.541   3.9554   73.589   5.4964 -8.048004 6.771675 
1 1 1   12    6   33 o   58.045   3.6733   35.974   3.8920   38.738   4.7488   30.320   6.7928   61.875   3.8374   54.215   6.2646 7.659473 7.346540 
1 1 1   12    6   34 f   91.247   3.4211   85.711   5.8198   87.128   7.0917   82.790   10.185   92.754   3.8228   89.740   5.6746 3.013939 6.842142 
1 1 1   12    6   35 o   40.929   4.3550   17.053   3.5649   17.053   3.5649  ?   ?    40.929   4.3550  ?   ?       ?      ? 
1 1 1   12    6   36 o   61.885   3.5512   39.935   4.0878   40.927   4.9855   37.898   7.1408   63.413   3.9310   60.358   5.9154 3.055119 7.102452 
1 1 1   12    6   37 o   53.438   4.2586   29.886   4.5216   34.353   6.4993   25.696   6.2945   57.448   5.6567   49.427   6.3675 8.021076 8.517166 
1 1 1   12    6   38 o   50.230   4.0100   27.764   3.7205   30.969   4.6509   22.068   6.2003   54.957   4.2314   45.503   6.8130 9.453575 8.020068 
1 1 1   12    6   39 o   86.938   3.5424   78.461   5.8910   77.725   7.3277   79.806   9.9055   86.875   4.2173   87.001   5.6927 -0.1255951 7.084722 
1 1 1   12    6   40 o   26.566   5.0011   7.5602   2.6865   5.7630   3.4271   10.425   4.3271   22.810   6.9145   30.322   7.2273 -7.512514 10.00221 
1 1 1   12    6   41 o   41.933   5.1049   18.579   4.2813   18.579   4.2813  ?   ?    41.933   5.1049  ?   ?       ?      ? 
1 1 1   12    6   42 o   61.110   3.7543   40.933   4.2954   43.761   5.3553   35.834   7.1924   64.895   4.1261   57.326   6.2733 7.568974 7.508610 
1 1 1   12    6   43 o   40.504   4.8446   20.196   3.4295   23.339   4.2406   14.256   5.8306   47.051   4.5064   33.958   8.5775 13.09262 9.689217 
1 1 1   12    6   44 o   21.696   5.4766   5.2699   3.0108   5.0705   4.2646   5.4680   4.2514   21.429   7.7409   21.963   7.7492 -0.5333138 10.95314 
1 1 1   12    6   45 f   24.523   5.0113   7.1860   2.5207   7.1506   3.1082   7.2540   4.3087   24.742   6.2704   24.303   7.8190 0.4391289 10.02269 
1 1 1   12    6   46 o   40.369   3.8058   17.596   3.0010   16.338   3.8037   19.672   4.8840   38.815   4.8998   41.924   5.8249 -3.108410 7.611684 
1 1 1   12    6   47 o   16.402   4.5339   2.2826   2.3330  -0.9471   3.9635   3.9950   2.8860   14.122   6.4195   18.681   6.4044 -4.558874 9.067870 
1 1 1   12    6   48 o   14.200   4.2322   0.9913   2.1005  -0.2422   3.1061   2.0308   2.8513   13.069   5.8286   15.331   6.1378 -2.261976 8.464418 
1 1 1   12    6   49 o   29.960   5.3535   12.426   3.2777   9.6666   5.0375   14.452   4.3164   25.807   8.4615   34.113   6.5608 -8.305689 10.70709 
1 1 1   12    6   50 o   24.254   4.8673   7.3509   2.8408   12.685   4.1444   2.6233   3.9017   31.629   6.7503   16.878   7.0140 14.75050 9.734601 
1 1 1   12    7    0 o  153.761   2.4027  236.896   10.438  236.896   10.438  236.896   10.438  153.761   3.3979  153.761   3.3979 -0.000000 0.000000 
1 1 1   12    7    1 o   51.730   2.4673   26.538   2.4820   25.753   3.1388   27.847   4.0545   50.725   3.0939   52.734   3.8443 -2.009140 4.934672 
1 1 1   12    7    2 o  210.482   2.7666  443.660   11.646  442.986   16.449  444.338   16.492  210.322   3.9103  210.642   3.9148 -0.3202820 5.533199 
1 1 1   12    7    3 o  102.068   2.1577  104.259   4.4043  103.374   6.1787  105.172   6.2798  101.628   3.0398  102.507   3.0631 -0.8790817 4.315473 
1 1 1   12    7    4 o  157.433   2.4183  248.124   7.6142  245.824   10.726  250.460   10.811  156.697   3.4224  158.168   3.4176 -1.471176 4.836645 
1 1 1   12    7    5 o   76.169   2.3397   58.063   3.4884   57.995   4.4927   58.167   5.5358   76.121   2.9511   76.217   3.6316 -0.9602356E-01 4.679449 
1 1 1   12    7    6 o   83.593   2.9828   70.618   4.2929   71.220   4.9538   68.802   8.6026   84.354   2.9363   82.832   5.1928 1.522659 5.965535 
1 1 1   12    7    7 o  125.686   3.9384  158.437   9.8973  163.897   14.119  153.161   13.878  127.818   5.5230  123.554   5.6162 4.263840 7.876884 
1 1 1   12    7    8 o  101.268   3.2776  101.207   6.2961  107.706   10.929   97.980   7.7026  103.629   5.2732   98.906   3.8939 4.723785 6.555123 
1 1 1   12    7    9 o  123.835   2.5147  154.607   6.1153  147.729   9.4864  159.498   7.9992  121.446   3.9056  126.225   3.1686 -4.779465 5.029305 
1 1 1   12    7   10 o  293.670   3.8217  862.567   22.052  878.780   34.728  851.613   28.546  295.892   5.8684  291.447   4.8972 4.445557 7.643313 
1 1 1   12    7   11 o  113.587   2.7306  129.239   6.1989  129.279   8.6090  129.195   8.9330  113.609   3.7889  113.565   3.9330 0.4422760E-01 5.461135 
1 1 1   12    7   12 o   79.873   2.5752   63.660   4.1062   59.480   5.6125   68.475   6.0232   77.062   3.6415   82.684   3.6423 -5.621666 5.150471 
1 1 1   12    7   13 o  142.476   2.3583  203.289   6.7184  203.551   9.4063  203.017   9.5993  142.571   3.2988  142.380   3.3710 0.1913147 4.716542 
1 1 1   12    7   14 o   93.359   2.1872   87.405   4.0765   90.089   5.6539   84.498   5.8831   94.858   2.9802   91.859   3.2023 2.999336 4.374468 
1 1 1   12    7   15 o   81.284   2.1686   66.102   3.5225   64.898   4.8669   67.427   5.1049   80.508   3.0226   82.059   3.1105 -1.550949 4.337181 
1 1 1   12    7   16 o  175.029   2.5409  306.806   8.8927  303.044   12.424  310.759   12.734  173.931   3.5715  176.128   3.6151 -2.196411 5.081747 
1 1 1   12    7   17 o   43.201   2.6352   18.842   2.2385   19.559   2.9420   17.857   3.4496   44.192   3.3286   42.209   4.0863 1.982540 5.270484 
1 1 1   12    7   18 o   21.889   3.9041   4.9353   1.6747   4.7287   2.1288   5.2708   2.7127   21.280   5.0676   22.498   5.9403 -1.218035 7.808167 
1 1 1   12    7   19 o  116.263   2.2616  135.133   5.2536  129.414   7.2404  141.491   7.6347  113.671   3.1848  118.855   3.2118 -5.183815 4.523112 
1 1 1   12    7   20 f  146.873   2.3977  216.284   7.0350  220.133   9.7718  212.142   10.136  148.238   3.2960  145.508   3.4830 2.730133 4.795305 
1 1 1   12    7   21 o   84.338   2.5459   71.544   4.2479   69.457   6.4504   73.142   5.6448   83.233   3.8749   85.443   3.3033 -2.209396 5.091826 
1 1 1   12    7   22 o   85.921   2.5785   73.681   4.4046   76.829   6.6557   71.228   5.8751   87.538   3.8016   84.304   3.4845 3.233627 5.156909 
1 1 1   12    7   23 o  119.523   2.6338  142.384   6.2261  148.936   9.6357  137.687   8.1578  121.848   3.9540  117.197   3.4804 4.650528 5.267554 
1 1 1   12    7   24 o   40.813   3.2297   16.777   2.6268   18.463   3.7235   15.106   3.7062   42.869   4.3430   38.756   4.7814 4.112255 6.459372 
1 1 1   12    7   25 o   39.320   3.3763   15.673   2.6337   16.875   3.5998   14.288   3.8634   40.974   4.3929   37.667   5.1284 3.306938 6.752637 
1 1 1   12    7   26 o   74.160   2.6084   55.180   3.8341   55.549   5.8342   54.900   5.0868   74.357   3.9231   73.962   3.4388 0.3955688 5.216848 
1 1 1   12    7   27 o   51.463   4.2096   26.660   4.3328   26.660   4.3328  ?   ?    51.463   4.2096  ?   ?       ?      ? 
1 1 1   12    7   28 o   53.801   4.0076   29.143   4.3122   29.143   4.3122  ?   ?    53.801   4.0076  ?   ?       ?      ? 
1 1 1   12    7   29 o   62.792   4.0915   40.126   5.1354   41.737   7.2730   38.523   7.2520   64.069   5.6759   61.514   5.8947 2.555889 8.183075 
1 1 1   12    7   30 o  100.149   3.9343  102.104   7.8788   99.255   11.076  105.021   11.209   98.720   5.6100  101.577   5.5177 -2.857445 7.868698 
1 1 1   12    7   31 o   40.661   4.7617   17.469   3.7280   20.414   5.2264   14.419   5.3193   44.664   5.8508   36.657   7.5142 8.006538 9.523375 
1 1 1   12    7   32 o   51.123   3.5614   25.873   3.4097   24.580   4.1059   28.746   6.1207   49.269   4.1668   52.977   5.7768 -3.708263 7.122752 
1 1 1   12    7   33 o   21.639   4.6580   3.4968   2.3768   0.6002   2.9486   8.8709   4.0163   14.635   6.0905   28.644   7.0493 -14.00904 9.315934 
1 1 1   12    7   34 o   88.504   3.4764   81.830   5.6941   85.196   6.9444   74.924   9.9474   91.723   3.7855   85.286   5.8318 6.436989 6.952754 
1 1 1   12    7   35 o   95.944   3.4142   93.500   6.2068   92.130   7.6214   96.196   10.696   95.243   4.0010   96.645   5.5334 -1.402412 6.828414 
1 1 1   12    7   36 o   17.354   6.1815   2.7758   2.7111   2.7758   2.7111  ?   ?    17.354   6.1815  ?   ?       ?      ? 
1 1 1   12    7   37 o   68.805   4.2052   49.616   5.7725   48.724   8.4138   50.408   7.9344   68.098   6.1777   69.511   5.7073 -1.412842 8.410500 
1 1 1   12    7   38 o   45.485   3.9078   21.328   3.4400   20.564   4.3189   22.655   5.6895   44.606   4.8412   46.365   6.1356 -1.759567 7.815506 
1 1 1   12    7   39 f   49.048   3.9738   25.300   3.6295   25.234   4.4043   25.442   6.4073   49.409   4.4570   48.687   6.5801 0.7221222 7.947500 
1 1 1   12    7   40 o   23.752   6.9432   6.3259   3.5044   6.3259   3.5044  ?   ?    23.752   6.9432  ?   ?       ?      ? 
1 1 1   12    7   41 o   25.989   8.6737   7.9019   5.2933   7.9019   5.2933  ?   ?    25.989   8.6737  ?   ?       ?      ? 
1 1 1   12    7   42 o   25.196   5.8020   7.4908   3.3991   5.9578   5.2641   8.5870   4.4514   23.413   8.5862   26.979   7.8056 -3.566797 11.60390 
1 1 1   12    7   43 o   21.991   5.4853   5.3315   2.9729   5.8791   4.6584   4.9552   3.8614   22.802   8.1049   21.179   7.3937 1.622742 10.97066 
1 1 1   12    7   44 o   18.561   7.0350   0.0000   0.0000  ?   ?    3.3594   3.5930  ?   ?    18.561   7.0350      ?      ? 
1 1 1   12    7   45 o   25.059   7.8762   0.0000   0.0000  ?   ?    7.8089   4.3931  ?   ?    25.059   7.8762      ?      ? 
1 1 1   12    7   46 o   44.054   3.7960   20.858   3.2639   19.092   4.1228   23.823   5.3425   41.946   4.9144   46.162   5.7867 -4.215557 7.591963 
1 1 1   12    7   47 o   18.847   4.0928   3.8106   2.0859   7.1062   2.7702  -0.5046   3.1699   24.649   5.7242   13.046   5.8513 11.60231 8.185611 
1 1 1   12    7   48 o   19.897   4.4986   4.2640   2.2219   1.4966   2.9866   7.6941   3.3250   14.827   6.1474   24.967   6.5696 -10.14017 8.997227 
1 1 1   12    7   49 o   8.4161   2.8808  -3.5179   1.5136  -1.3986   2.1869  -5.4668   2.0971   9.8412   4.5800   6.9910   3.4955 2.850226 5.761505 
1 1 1   12    7   50 o   24.532   6.4247   7.6181   3.1895   7.6181   3.1895  ?   ?    24.532   6.4247  ?   ?       ?      ? 
1 1 1   12    8    0 o  233.947   2.9035  548.276   19.199  548.276   19.199  548.276   19.199  233.947   4.1062  233.947   4.1062 -0.000000 0.000000 
1 1 1   12    8    1 o  200.078   3.0123  400.914   11.801  400.428   15.209  401.650   18.708  199.962   3.8030  200.194   4.6725 -0.2311707 6.024568 
1 1 1   12    8    2 o  162.794   2.7005  262.842   8.6357  252.491   11.109  278.651   13.729  158.802   3.4976  166.786   4.1156 -7.984329 5.401096 
1 1 1   12    8    3 o  188.088   2.9229  354.490   10.761  354.884   13.865  353.892   17.063  188.253   3.6826  187.923   4.5400 0.3308411 5.845767 
1 1 1   12    8    4 o  195.976   3.0068  385.844   11.516  389.872   14.830  379.727   18.276  197.308   3.7580  194.644   4.6947 2.663757 6.013543 
1 1 1   12    8    5 f  135.471   2.5875  183.137   6.8615  180.706   8.8113  186.883   10.937  134.351   3.2792  136.591   4.0035 -2.239700 5.175057 
1 1 1   12    8    6 o  220.003   3.1662  484.729   13.634  483.559   17.554  486.509   21.647  219.715   3.9947  220.290   4.9133 -0.5747070 6.332304 
1 1 1   12    8    7 o  339.835   5.7145  1172.12   36.447  1190.42   44.634  1135.50   63.141  344.262   6.4825  335.407   9.4126 8.855286 11.42892 
1 1 1   12    8    8 o   57.851   3.1516   0.0000   0.0000  ?   ?    33.503   3.6465  ?   ?    57.851   3.1516      ?      ? 
1 1 1   12    8    9 f  190.704   2.9435  364.537   11.029  363.402   17.280  365.318   14.327  190.420   4.5373  190.988   3.7509 -0.5682220 5.886968 
1 1 1   12    8   10 o  107.085   3.0802  113.556   5.8113  117.790   11.422  112.077   6.7504  108.363   5.2702  105.806   3.1900 2.556755 6.160416 
1 1 1   12    8   11 o   70.789   2.6691   50.406   3.7550   52.383   5.0946   48.055   5.5560   72.323   3.5221   69.256   4.0113 3.067368 5.338127 
1 1 1   12    8   12 o  189.439   3.0139  363.111   11.105  375.310   14.274  344.409   17.673  193.563   3.6872  185.316   4.7685 8.246414 6.027721 
1 1 1   12    8   13 o  123.858   2.2855  153.561   5.6604  150.499   7.9081  156.778   8.1056  122.592   3.2253  125.123   3.2390 -2.530586 4.571021 
1 1 1   12    8   14 o  114.398   2.2454  130.971   5.1355  127.997   7.1505  134.138   7.3804  113.058   3.1623  115.737   3.1884 -2.679054 4.490704 
1 1 1   12    8   15 o  154.416   2.3936  238.680   7.3880  227.459   10.326  250.448   10.575  150.697   3.4261  158.135   3.3436 -7.438232 4.787240 
1 1 1   12    8   16 o  241.757   3.0076  586.445   14.527  612.814   20.449  559.578   20.641  247.265   4.1350  236.249   4.3685 11.01585 6.015161 
1 1 1   12    8   17 o   67.554   2.2083   45.319   2.9711   41.177   3.9934   50.455   4.4466   64.126   3.1137   70.983   3.1322 -6.857162 4.416535 
1 1 1   12    8   18 o  134.683   2.3369  181.596   6.2919  178.833   8.7403  184.569   9.0646  133.622   3.2705  135.743   3.3389 -2.121628 4.673807 
1 1 1   12    8   19 o   62.287   2.3743   39.017   2.9259   39.972   3.8910   37.775   4.4386   63.176   3.0795   61.398   3.6146 1.777504 4.748556 
1 1 1   12    8   20 o   94.392   2.5433   88.245   4.7463   95.971   7.4029   82.852   6.1847   97.848   3.7829   90.935   3.4006 6.912979 5.086668 
1 1 1   12    8   21 o   29.072   4.1179   8.8472   2.3224   7.5084   3.5123   9.8872   3.0957   26.769   6.5948   31.376   4.9332 -4.607790 8.235782 
1 1 1   12    8   22 o   48.992   2.9817   24.138   2.8876   23.701   4.4127   24.465   3.8189   48.590   4.5407   49.394   3.8657 -0.8033905 5.963372 
1 1 1   12    8   23 o  156.339   2.7454  241.521   8.4842  269.069   13.277  222.507   11.030  163.737   4.0542  148.942   3.7029 14.79517 5.490722 
1 1 1   12    8   24 o  103.583   2.5911  109.353   5.2590   97.754   8.0351  118.046   6.9559   98.660   4.0721  108.505   3.2053 -9.845276 5.182283 
1 1 1   12    8   25 o   40.230   3.2510   16.149   2.6016   18.717   3.8595   14.011   3.5220   43.144   4.4727   37.316   4.7192 5.828445 6.502041 
1 1 1   12    8   26 o  161.085   3.1213  261.319   10.048  267.014   14.037  255.333   14.389  162.911   4.3082  159.260   4.5176 3.651215 6.242511 
1 1 1   12    8   27 o   69.785   3.9280   49.720   4.6998   50.144   5.4161   48.428   9.4561   70.610   3.8352   68.960   6.8562 1.650009 7.856017 
1 1 1   12    8   28 o  146.869   4.1888  217.427   12.304  217.427   12.304  ?   ?   146.869   4.1888  ?   ?       ?      ? 
1 1 1   12    8   29 o   45.810   4.4550   21.442   4.0801   20.693   5.7500   22.201   5.7906   44.990   6.3902   46.629   6.2092 -1.638737 8.910048 
1 1 1   12    8   30 o   75.739   3.9666   58.457   6.0085   58.483   8.4871   58.431   8.5075   75.758   5.6015   75.721   5.6177 0.3720856E-01 7.933155 
1 1 1   12    8   31 o   98.057   3.9674   98.321   7.7785   95.495   10.983  101.164   11.018   96.615   5.6840   99.499   5.5366 -2.883621 7.934854 
1 1 1   12    8   32 o   26.065   4.6337   7.8189   2.4775   9.5394   2.9886   4.0387   4.4300   30.616   4.8808   21.515   7.8779 9.101091 9.267346 
1 1 1   12    8   33 o   79.967   3.5075   67.236   5.1992   71.013   6.3777   59.751   8.9769   83.754   3.8074   76.181   5.8919 7.573090 7.015010 
1 1 1   12    8   34 o   21.373   5.1672   4.3871   2.4504   4.3866   2.8568   4.3884   4.7663   20.530   6.3313   22.216   8.1679 -1.685459 10.33439 
1 1 1   12    8   35 o  114.931   3.4148  132.172   7.4424  125.937   9.0807  144.931   12.989  111.279   4.0802  118.583   5.4769 -7.304230 6.829653 
1 1 1   12    8   36 o   88.814   5.5085   81.810   9.7846   81.810   9.7846  ?   ?    88.814   5.5085  ?   ?       ?      ? 
1 1 1   12    8   37 o   43.439   5.4327   19.566   4.5952   40.001   7.3338   6.3580   5.8962   61.755   5.9379   25.124   9.0995 36.63004 10.86549 
1 1 1   12    8   38 o   35.475   5.6358   14.162   3.8694   14.661   5.9557   13.798   5.0899   35.805   8.4440   35.145   7.4663 0.6599808 11.27155 
1 1 1   12    8   39 o   31.739   5.5727   11.038   3.5622   15.809   5.5409   7.6768   4.6508   37.402   7.6712   26.077   8.0855 11.32488 11.14549 
1 1 1   12    8   40 o   62.198   6.3185   41.791   7.8600   41.791   7.8600  ?   ?    62.198   6.3185  ?   ?       ?      ? 
1 1 1   12    8   41 o   17.388   4.6525   2.4997   2.3598   4.1596   3.0441  -0.0000   3.7355   19.684   6.5776   15.093   6.5816 4.591094 9.305017 
1 1 1   12    8   42 o   41.220   4.2835   17.854   3.3847   16.275   4.1583   20.952   5.8262   39.004   5.3306   43.437   6.7065 -4.432472 8.566987 
1 1 1   12    8   43 f   15.641   4.5173   1.3156   2.3537   2.8930   2.8392  -2.1503   4.2086   17.225   6.3068   14.058   6.4690 3.167439 9.034575 
1 1 1   12    8   44 o   50.781   4.5669   29.294   4.5758   26.595   6.7935   31.534   6.1908   48.058   7.0680   53.505   5.7853 -5.447098 9.133783 
1 1 1   12    8   45 o   53.030   4.6092   31.961   4.8461   37.950   7.1456   26.860   6.5943   57.953   6.1650   48.108   6.8537 9.845654 9.218456 
1 1 1   12    8   46 o   23.233   4.7168   6.6298   2.3821   7.9729   3.1218   4.7578   3.6855   26.129   6.0821   20.337   7.2110 5.792150 9.433519 
1 1 1   12    8   47 o   14.133   3.9414   1.0762   1.8435   3.2512   2.4975  -1.5272   2.7324   17.076   5.9477   11.189   5.1735 5.887016 7.882847 
1 1 1   12    8   48 o   14.409   4.1841   1.4178   1.9476   1.9957   2.6851   0.7762   2.8292   15.116   5.9882   13.702   5.8455 1.414038 8.368270 
1 1 1   12    8   49 o   25.161   4.7119   8.2533   2.4267   9.1350   3.2238   7.1005   3.6863   27.262   6.0705   23.059   7.2083 4.203453 9.423889 
1 1 1   12    8   50 f   29.146   6.2164   10.557   3.5166   10.557   3.5166  ?   ?    29.146   6.2164  ?   ?       ?      ? 
1 1 1   12    9    0 o   84.947   2.1407   72.469   5.1291   72.469   5.1291   72.469   5.1291   84.947   3.0274   84.947   3.0274 -0.000000 0.000000 
1 1 1   12    9    1 o   18.435   3.5169   3.5936   1.3437   4.2785   1.7690   2.6595   2.0659   20.263   4.4845   16.607   5.4188 3.655731 7.033769 
1 1 1   12    9    2 o  154.026   3.4014  236.030   9.0760  234.265   10.463  241.393   18.240  152.964   3.4202  155.089   5.8806 -2.124847 6.802889 
1 1 1   12    9    3 f  227.765   3.2865  522.850   14.617  533.964   18.854  506.104   23.143  230.875   4.0831  224.656   5.1508 6.219666 6.572921 
1 1 1   12    9    4 o   42.697   2.4932   17.884   2.1025   16.017   2.7236   20.638   3.3076   39.997   3.4048   45.398   3.6429 -5.401100 4.986343 
1 1 1   12    9    5 o  206.746   3.1044  432.138   12.503  446.327   16.110  410.649   19.826  211.102   3.8158  202.389   4.8979 8.713638 6.208848 
1 1 1   12    9    6 o  239.937   2.9714  576.937   14.254  592.836   20.125  560.932   20.192  243.262   4.1365  236.612   4.2669 6.649979 5.942829 
1 1 1   12    9    7 o  210.905   4.1738  447.584   16.591  443.087   28.677  449.847   20.342  209.975   6.8286  211.836   4.8013 -1.860809 8.347635 
1 1 1   12    9    8 o  147.002   4.1606   0.0000   0.0000  ?   ?   216.501   12.232  ?   ?   147.002   4.1606      ?      ? 
1 1 1   12    9    9 o  390.745   6.0880  1575.94   40.781  1468.09   81.168  1612.35   47.166  380.729   10.660  400.760   5.8846 -20.03149 12.17600 
1 1 1   12    9   10 o  210.835   3.4067  445.626   14.362  433.703   20.150  457.940   20.477  207.966   4.8445  213.705   4.7909 -5.738678 6.813313 
1 1 1   12    9   11 o  127.369   2.5615  162.502   6.3590  162.515   8.1288  162.480   10.208  127.400   3.1903  127.339   4.0083 0.6094360E-01 5.122949 
1 1 1   12    9   12 o   95.482   2.2097   91.472   4.2110   95.916   5.8729   86.770   6.0413   97.878   3.0001   93.085   3.2450 4.792709 4.419355 
1 1 1   12    9   13 o  110.108   2.2615  121.417   4.9781  121.702   6.9431  121.116   7.1412  110.244   3.1490  109.973   3.2468 0.2703247 4.523049 
1 1 1   12    9   14 o   26.988   3.1876   7.3979   1.6497   7.3000   2.1364   7.5424   2.5962   26.990   3.9578   26.987   4.9980 0.2523422E-02 6.375218 
1 1 1   12    9   15 o   73.426   2.1867   53.986   3.2033   54.013   4.3802   53.954   4.6968   73.450   2.9817   73.402   3.1994 0.4711914E-01 4.373408 
1 1 1   12    9   16 o  255.132   3.0997  652.529   15.814  634.707   22.221  670.816   22.510  251.598   4.4159  258.666   4.3511 -7.067871 6.199424 
1 1 1   12    9   17 o   49.824   2.4417   24.486   2.4081   22.360   3.1431   27.508   3.7472   47.249   3.3262   52.400   3.5756 -5.151001 4.883449 
1 1 1   12    9   18 o   69.226   2.2616   47.995   3.1144   47.964   4.1921   48.033   4.6528   69.207   3.0286   69.245   3.3597 -0.3858185E-01 4.523276 
1 1 1   12    9   19 o   89.398   2.1172   79.499   3.7717   73.745   5.0772   86.586   5.6343   85.814   2.9582   92.982   3.0298 -7.168312 4.234457 
1 1 1   12    9   20 o  104.534   2.5570  108.159   5.2807  117.965   8.2638  101.391   6.8652  108.476   3.8091  100.592   3.4124 7.883995 5.114038 
1 1 1   12    9   21 o  168.404   2.8714  284.523   9.5033  284.001   14.881  284.883   12.349  168.227   4.4230  168.581   3.6628 -0.3540344 5.742719 
1 1 1   12    9   22 o  162.774   2.8455  265.637   9.1083  266.689   14.256  264.911   11.840  162.999   4.3731  162.549   3.6420 0.4505920 5.691037 
1 1 1   12    9   23 o  181.224   2.9393  329.159   10.480  333.313   16.410  326.297   13.620  182.122   4.5051  180.326   3.7766 1.795868 5.878668 
1 1 1   12    9   24 o  229.093   3.3212  529.598   14.915  519.126   23.427  536.737   19.342  227.045   5.1590  231.141   4.1840 -4.096054 6.642415 
1 1 1   12    9   25 o   89.939   2.6072   81.922   4.6158   76.805   7.0616   85.739   6.0992   87.430   4.0384   92.448   3.2987 -5.017960 5.214426 
1 1 1   12    9   26 o  104.811   3.8175  114.348   7.1738  119.000   8.5449  103.240   13.204  108.787   3.9273  100.836   6.5473 7.951355 7.634901 
1 1 1   12    9   27 o  248.938   4.6286  620.715   21.697  602.021   26.372  659.874   38.169  243.909   5.4061  253.967   7.5146 -10.05801 9.257149 
1 1 1   12    9   28 o   82.775   3.9727   69.619   6.5701   73.364   9.3064   65.898   9.2766   85.028   5.4725   80.523   5.7603 4.505760 7.945395 
1 1 1   12    9   29 o   60.966   3.5274   35.982   4.0460   42.758   7.2919   32.967   4.8633   64.809   5.6257   57.123   4.2569 7.685604 7.054760 
1 1 1   12    9   30 o   22.757   5.6273   4.8563   3.2133   3.1998   4.8476   6.1546   4.2917   21.041   8.1167   24.473   7.7966 -3.431627 11.25467 
1 1 1   12    9   31 o   97.548   5.6401   0.0000   0.0000  ?   ?    97.350   11.004  ?   ?    97.548   5.6401      ?      ? 
1 1 1   12    9   32 o   54.285   4.2377   30.298   4.6000   31.022   6.5230   29.582   6.4880   54.943   5.9361   53.626   6.0493 1.317604 8.475326 
1 1 1   12    9   33 o   85.640   3.9518   75.314   6.7624   71.117   9.4924   79.639   9.6363   83.170   5.7066   88.111   5.4683 -4.940422 7.903627 
1 1 1   12    9   34 o   18.707   5.0021   2.0081   2.7914  -1.0778   3.9464   5.0982   3.9490   14.964   6.6300   22.450   7.4918 -7.485072 10.00423 
1 1 1   12    9   35 o   43.525   4.9513   19.965   4.1841   16.920   5.6179   23.758   6.2701   39.425   7.3976   47.624   6.5829 -8.199173 9.902526 
1 1 1   12    9   36 o   28.211   5.6429   8.2238   3.4530   12.995   5.3557   4.8296   4.5171   34.106   7.9843   22.317   7.9762 11.78902 11.28579 
1 1 1   12    9   37 o   22.028   6.8668   5.2082   3.3484   5.2082   3.3484  ?   ?    22.028   6.8668  ?   ?       ?      ? 
1 1 1   12    9   38 o   35.730   4.7368   13.819   3.2053   12.937   4.1126   15.183   5.1158   34.485   6.1875   36.975   7.1740 -2.490334 9.473700 
1 1 1   12    9   39 o   24.681   7.4221   6.8134   3.9593   6.8134   3.9593  ?   ?    24.681   7.4221  ?   ?       ?      ? 
1 1 1   12    9   40 o   41.739   5.1511   18.387   4.3000   18.387   4.3000  ?   ?    41.739   5.1511  ?   ?       ?      ? 
1 1 1   12    9   41 o   54.168   3.8834   30.237   4.1278   25.469   5.2595   37.885   6.6609   48.877   5.3803   59.458   5.6014 -10.58041 7.766795 
1 1 1   12    9   42 o   51.851   3.8192   28.818   3.8019   28.556   4.7583   29.281   6.3223   52.044   4.5715   51.658   6.1194 0.3858566 7.638375 
1 1 1   12    9   43 o   35.986   4.5397   13.553   3.1012   10.219   3.8539   19.679   5.2234   29.755   6.6457   42.218   6.1863 -12.46322 9.079378 
1 1 1   12    9   44 o   14.888   4.5869   0.2381   2.5834  -2.1390   4.4130   1.4775   3.1865   14.280   6.5918   15.496   6.3803 -1.216527 9.173846 
1 1 1   12    9   45 o   18.710   4.7547   3.5792   2.3595   1.7890   3.2827   5.4927   3.3938   15.905   6.4999   21.515   6.9412 -5.609870 9.509407 
1 1 1   12    9   46 o   44.123   3.9667   20.952   3.4321   16.516   4.4308   27.605   5.4266   38.353   5.7764   49.894   5.4381 -11.54139 7.933444 
1 1 1   12    9   47 o   12.440   3.8848  -0.0906   1.9018  -0.9953   3.0046   0.5141   2.4565   12.202   5.5580   12.679   5.4290 -0.4768429 7.769541 
1 1 1   12    9   48 o   18.942   4.8241   3.8584   2.3232   2.5048   2.9668   6.0043   3.7356   16.138   6.3240   21.745   7.2865 -5.607019 9.648127 
1 1 1   12    9   49 o   19.121   6.6284   4.5552   3.0988   4.5552   3.0988  ?   ?    19.121   6.6284  ?   ?       ?      ? 
1 1 1   12    9   50 o   14.975   6.0874   2.0327   2.8639   2.0327   2.8639  ?   ?    14.975   6.0874  ?   ?       ?      ? 
1 1 1   12   10    0 o  147.349   2.9455  217.835   12.254  217.835   12.254  217.835   12.254  147.349   4.1655  147.349   4.1655 -0.000000 0.000000 
1 1 1   12   10    1 o  116.890   2.7280  136.862   6.3765  139.521   9.0164  134.201   9.0191  118.028   3.8196  115.752   3.8958 2.275963 5.455907 
1 1 1   12   10    2 o  128.261   3.3899  170.184   7.3907  175.260   8.5270  154.855   14.818  132.313   3.2223  124.208   5.9652 8.105789 6.779829 
1 1 1   12   10    3 o  152.151   3.4520  232.549   9.0447  233.002   10.421  231.166   18.210  152.550   3.4156  151.753   5.9999 0.7971344 6.904022 
1 1 1   12   10    4 o  384.590   4.6261  1483.79   34.868  1475.77   44.970  1495.88   55.210  383.459   5.8638  385.720   7.1568 -2.260956 9.252215 
1 1 1   12   10    5 o  147.101   2.6457  215.684   7.6558  222.281   12.044  211.210   9.9170  148.961   4.0427  145.240   3.4140 3.720688 5.291412 
1 1 1   12   10    6 o   93.463   2.3862   87.904   4.3920   84.807   6.7702   90.155   5.7711   92.023   3.6785   94.903   3.0405 -2.879425 4.772471 
1 1 1   12   10    7 o   46.794   3.3847   21.183   2.7414   23.497   5.6226   20.462   3.1400   48.383   5.8105   45.205   3.4730 3.178192 6.769348 
1 1 1   12   10    8 o  176.785   3.8430  312.851   12.820  315.816   22.215  311.370   15.698  177.314   6.2644  176.257   4.4533 1.057343 7.685986 
1 1 1   12   10    9 o  300.876   6.0895   0.0000   0.0000  ?   ?   909.297   36.644  ?   ?   300.876   6.0895      ?      ? 
1 1 1   12   10   10 f  281.069   3.7849  802.112   20.686  835.843   26.651  750.987   32.810  288.720   4.6153  273.418   6.0000 15.30167 7.569747 
1 1 1   12   10   11 o  238.470   3.3828  571.150   15.768  573.937   20.286  566.895   25.064  239.284   4.2388  237.656   5.2732 1.627869 6.765631 
1 1 1   12   10   12 o  150.994   2.6995  226.849   8.0262  237.328   12.625  219.742   10.398  153.877   4.1024  148.112   3.5101 5.765213 5.399087 
1 1 1   12   10   13 f   98.386   2.2426   97.062   4.4065  100.358   6.1414   93.564   6.3261  100.114   3.0672   96.658   3.2724 3.456902 4.485141 
1 1 1   12   10   14 o   30.391   3.2687   10.050   1.8100   12.418   2.3837   6.8252   2.7816   35.212   3.3848   25.570   5.5929 9.642063 6.537366 
1 1 1   12   10   15 f  187.473   2.6044  352.222   9.7618  358.207   13.710  346.066   13.903  189.095   3.6251  185.852   3.7403 3.242889 5.208771 
1 1 1   12   10   16 o   86.139   2.2246   74.242   3.8251   73.340   5.2341   75.275   5.6037   85.582   3.0580   86.697   3.2318 -1.114609 4.449204 
1 1 1   12   10   17 o   46.209   2.3948   21.324   2.1858   20.982   2.8635   21.802   3.3837   45.772   3.1280   46.645   3.6270 -0.8734589 4.789502 
1 1 1   12   10   18 o  116.685   2.2644  136.368   5.2702  136.253   7.1936  136.501   7.7433  116.638   3.0837  116.731   3.3167 -0.9239960E-01 4.528782 
1 1 1   12   10   19 o   92.867   2.5555   85.139   4.6945   95.034   7.3242   78.238   6.1161   97.370   3.7610   88.364   3.4607 9.006142 5.110976 
1 1 1   12   10   20 o  127.965   2.6433  162.890   6.6796  171.883   10.417  156.611   8.7048  130.920   3.9784  125.010   3.4816 5.910294 5.286690 
1 1 1   12   10   21 o   68.591   2.7434   47.537   3.7093   44.866   5.6595   49.549   4.9112   66.871   4.2316   70.311   3.4925 -3.440277 5.486732 
1 1 1   12   10   22 o  125.871   2.6379  158.904   6.5523  159.024   10.127  158.817   8.5935  125.881   4.0225  125.861   3.4139 0.1918793E-01 5.275875 
1 1 1   12   10   23 o  185.135   2.9791  347.296   10.794  328.980   16.874  359.981   14.042  180.873   4.6646  189.398   3.7071 -8.524277 5.958250 
1 1 1   12   10   24 o   75.941   2.6693   58.320   3.9889   55.344   6.1332   60.502   5.2513   74.220   4.1317   77.661   3.3809 -3.441071 5.338693 
1 1 1   12   10   25 o   71.219   2.8484   51.018   4.0483   55.334   5.7618   46.811   5.6891   74.209   3.8821   68.229   4.1691 5.979340 5.696709 
1 1 1   12   10   26 o   63.160   4.4378   39.646   5.5298   35.601   7.1393   45.711   8.7428   59.255   6.0242   67.065   6.5182 -7.809753 8.875628 
1 1 1   12   10   27 o  149.159   6.3931   0.0000   0.0000  ?   ?   226.473   19.072  ?   ?   149.159   6.3931      ?      ? 
1 1 1   12   10   28 o   84.868   3.9446   0.0000   0.0000  ?   ?    72.620   6.6955  ?   ?    84.868   3.9446      ?      ? 
1 1 1   12   10   29 o  148.424   4.2442   0.0000   0.0000  ?   ?   222.641   12.599  ?   ?   148.424   4.2442      ?      ? 
1 1 1   12   10   30 o   67.372   4.0304   0.0000   0.0000  ?   ?    45.896   5.4307  ?   ?    67.372   4.0304      ?      ? 
1 1 1   12   10   31 o   23.585   5.0029   5.6786   2.4522   6.4401   4.1930   5.2827   3.0231   24.800   7.6748   22.370   6.4198 2.429270 10.00584 
1 1 1   12   10   32 o  101.377   4.0015  105.500   8.1110  102.231   11.417  108.832   11.526   99.762   5.7219  102.992   5.5954 -3.230339 8.003031 
1 1 1   12   10   33 o   15.473   4.5067   0.4517   2.1971  -0.5874   2.7345   2.3446   3.6907   12.725   5.5893   18.222   7.0713 -5.497097 9.013473 
1 1 1   12   10   34 o   21.683   5.3095   4.1833   2.5564   3.5860   2.9826   5.8369   4.9628   19.154   6.5109   24.212   8.3888 -5.058548 10.61904 
1 1 1   12   10   35 o   66.409   3.5067   44.750   4.4267   43.389   5.4360   47.429   7.6269   65.206   4.1684   67.612   5.6402 -2.406059 7.013381 
1 1 1   12   10   36 o   79.672   3.5660   65.794   5.4695   66.441   6.8900   64.693   8.9937   80.561   4.2763   78.784   5.7078 1.777237 7.132031 
1 1 1   12   10   37 o   35.612   5.7642   13.280   4.1055   13.280   4.1055  ?   ?    35.612   5.7642  ?   ?       ?      ? 
1 1 1   12   10   38 o   41.038   5.1507   18.498   4.1167   19.184   6.1743   17.948   5.5237   41.253   7.7682   40.823   6.7655 0.4304237 10.30133 
1 1 1   12   10   39 o   63.542   4.4336   41.833   5.6345   41.833   5.6345  ?   ?    63.542   4.4336  ?   ?       ?      ? 
1 1 1   12   10   40 o   35.717   4.6699   14.034   3.1932   13.594   4.1024   14.711   5.0864   35.612   5.7598   35.822   7.3523 -0.2098999 9.339800 
1 1 1   12   10   41 o   24.447   5.2637   6.8221   2.7575   6.5627   3.5363   7.2246   4.4042   23.958   6.9656   24.937   7.8934 -0.9796963 10.52734 
1 1 1   12   10   42 o   40.583   4.7881   20.291   3.4581   25.058   4.4408   12.948   5.5117   48.725   4.5570   32.441   8.4224 16.28406 9.576186 
1 1 1   12   10   43 o   72.471   3.5180   52.715   4.8737   45.099   5.9269   68.620   8.5646   65.286   4.5392   79.656   5.3760 -14.36974 7.036022 
1 1 1   12   10   44 o   26.088   5.8037   8.5018   3.3706   9.3450   4.9615   7.7791   4.5931   27.142   8.3383   25.033   8.0749 2.108616 11.60734 
1 1 1   12   10   45 o   12.670   4.0886  -0.9942   2.1191  -0.9844   2.5410  -1.0166   3.8399   11.356   5.1562   13.985   6.3468 -2.628817 8.177291 
1 1 1   12   10   46 o   20.029   4.7545   4.7087   2.2889   5.6871   3.1401   3.5995   3.3434   21.741   6.6243   18.318   6.8220 3.423828 9.509019 
1 1 1   12   10   47 o   23.027   4.7285   6.4039   2.3846   4.2644   3.1890   9.1172   3.5913   18.962   6.7093   27.093   6.6648 -8.130190 9.457019 
1 1 1   12   10   48 o   16.701   4.4979   2.9686   2.0857   3.2948   2.9453   2.6405   2.9540   17.200   6.4036   16.201   6.3182 0.9988327 8.995898 
1 1 1   12   10   49 o   11.312   5.2801  -1.6963   2.9337  -1.6963   2.9337  ?   ?    11.312   5.2801  ?   ?       ?      ? 
1 1 1   12   11    0 o  167.518   3.0821  281.477   14.581  281.477   14.581  281.477   14.581  167.518   4.3587  167.518   4.3587 -0.000000 0.000000 
1 1 1   12   11    1 o  319.027   4.4276  1022.06   28.250  1029.27   39.942  1014.84   39.961  320.158   6.2379  317.896   6.2852 2.262238 8.855210 
1 1 1   12   11    2 o  327.513   4.0977  1075.29   26.316  1082.70   41.590  1070.34   33.984  328.340   6.3333  326.687   5.2013 1.652527 8.195370 
1 1 1   12   11    3 o  217.811   4.3231  487.109   17.610  444.880   30.228  508.803   21.666  210.337   7.1856  225.286   4.8086 -14.94876 8.646139 
1 1 1   12   11    4 f  236.414   4.2504  572.589   17.306  538.422   34.330  584.230   20.038  231.346   7.4196  241.482   4.1489 -10.13577 8.500854 
1 1 1   12   11    5 o  119.014   3.2303  147.814   6.6346  130.315   12.896  154.113   7.7371  113.953   5.6584  124.075   3.1179 -10.12221 6.460528 
1 1 1   12   11    6 o  154.561   3.4233  241.559   9.2396  235.353   18.124  243.739   10.740  153.107   5.9186  156.016   3.4420 -2.909073 6.846663 
1 1 1   12   11    7 o  159.684   2.7437  255.562   8.6058  254.802   13.496  256.083   11.172  159.457   4.2320  159.911   3.4931 -0.4541931 5.487384 
1 1 1   12   11    8 f  105.326   2.7290  111.365   5.7258  123.527   8.1317   99.405   8.0637  111.051   3.6613   99.602   4.0480 11.44925 5.458099 
1 1 1   12   11    9 o  281.446   5.7519  798.927   32.372  816.330   45.853  781.634   45.709  284.524   8.0579  278.368   8.2102 6.156281 11.50377 
1 1 1   12   11   10 o  206.735   3.1622  433.450   12.715  451.375   16.381  406.287   20.165  212.244   3.8590  201.226   5.0106 11.01735 6.324449 
1 1 1   12   11   11 o   46.660   2.7401   21.633   2.4782   21.097   3.1214   22.547   4.0760   45.895   3.4005   47.424   4.2974 -1.528553 5.480112 
1 1 1   12   11   12 o  167.107   2.8018  279.768   9.1492  279.477   11.746  280.218   14.588  167.034   3.5162  167.180   4.3630 -0.1452179 5.603533 
1 1 1   12   11   13 o  184.994   3.0051  346.604   10.800  358.987   13.865  327.497   17.222  189.298   3.6621  180.691   4.7656 8.606491 6.010152 
1 1 1   12   11   14 o  165.508   2.8570  274.435   9.2291  274.068   11.822  275.008   14.768  165.407   3.5736  165.610   4.4587 -0.2036438 5.714083 
1 1 1   12   11   15 o   87.416   2.4507   76.503   4.1677   76.363   5.3082   76.728   6.7297   87.329   3.0392   87.503   3.8454 -0.1744537 4.901411 
1 1 1   12   11   16 o  168.480   2.7950  286.227   9.1629  292.185   11.744  276.957   14.649  170.783   3.4382  166.178   4.4077 4.604477 5.590087 
1 1 1   12   11   17 o   34.558   4.0608   14.619   2.3035   17.822   2.7763   7.5457   4.1265   42.179   3.2911   26.937   7.4249 15.24236 8.121579 
1 1 1   12   11   18 o  169.328   2.6420  288.467   8.2915  290.297   10.014  284.479   14.785  170.259   2.9409  168.397   4.3899 1.862198 5.284000 
1 1 1   12   11   19 o   79.984   3.5730   64.491   5.5374   63.313   8.9833   65.214   7.0323   79.347   5.6608   80.621   4.3613 -1.273903 7.145998 
1 1 1   12   11   20 o   93.423   3.5219   86.457   6.3710   92.441   10.562   83.035   7.9877   95.882   5.5080   90.964   4.3906 4.918053 7.043831 
1 1 1   12   11   21 o   75.319   3.3256   56.844   4.5002   57.306   8.5110   56.664   5.3021   75.457   5.6396   75.181   3.5262 0.2762909 6.651269 
1 1 1   12   11   22 o   15.687   4.3727   1.2383   2.0802  -0.1437   3.0851   2.3905   2.8168   14.208   6.0840   17.165   6.2823 -2.957801 8.745359 
1 1 1   12   11   23 o   49.303   3.7562   24.391   3.3840   24.737   6.2274   24.246   4.0310   49.477   6.2933   49.130   4.1024 0.3463211 7.512371 
1 1 1   12   11   24 o   73.505   3.3544   54.909   4.4336   53.176   8.2850   55.605   5.2483   72.577   5.7077   74.433   3.5255 -1.856621 6.708754 
1 1 1   12   11   25 o   54.533   5.1570   28.181   5.2797   24.611   6.2989   36.612   9.6808   49.252   6.3946   59.814   8.0924 -10.56170 10.31397 
1 1 1   12   11   26 o   36.092   6.1400   13.713   4.1868   13.329   5.1110   14.495   7.2998   35.470   7.4422   36.714   9.7679 -1.243427 12.28001 
1 1 1   12   11   27 o   73.856   5.6951   0.0000   0.0000  ?   ?    55.402   8.4123  ?   ?    73.856   5.6951      ?      ? 
1 1 1   12   11   28 o  121.279   2.8707  148.441   6.9627  150.760   9.8815  146.155   9.8123  122.224   4.0424  120.334   4.0771 1.890572 5.741416 
1 1 1   12   11   29 o  115.274   3.5953  135.034   7.7362  134.962   13.637  135.068   9.3941  114.922   5.9332  115.627   4.0623 -0.7050247 7.190583 
1 1 1   12   11   30 o   21.005   4.9979   4.4349   2.4459   2.6312   4.4763   5.2027   2.9204   19.820   7.7677   22.191   6.2912 -2.371025 9.995810 
1 1 1   12   11   31 o   35.015   4.5758   13.059   2.9650   13.489   3.6747   12.258   5.0192   36.377   5.0508   33.653   7.6316 2.724289 9.151579 
1 1 1   12   11   32 o   38.437   4.8706   17.214   3.3065   11.556   5.6653   20.137   4.0719   32.398   8.5986   44.477   4.5775 -12.07917 9.741122 
1 1 1   12   11   33 o   39.209   5.0448   18.254   3.4257   21.157   4.1424   11.974   6.0928   45.570   4.5452   32.848   9.0079 12.72140 10.08963 
1 1 1   12   11   34 f   27.535   5.1057   8.3380   2.7964   8.6972   3.5297   7.7326   4.5828   28.377   6.3753   26.694   7.9766 1.683748 10.21136 
1 1 1   12   11   35 o   31.602   4.8710   11.136   2.9946   12.570   3.8600   8.9674   4.7460   34.805   5.5452   28.399   8.0099 6.406563 9.742071 
1 1 1   12   11   36 o   53.278   3.8711   30.142   3.9104   31.628   4.8966   27.526   6.4970   55.498   4.4115   51.057   6.3625 4.440449 7.742260 
1 1 1   12   11   37 o   29.495   5.0299   9.2607   2.8804   7.6178   3.6473   11.983   4.6954   26.219   6.8721   32.771   7.3467 -6.551163 10.05978 
1 1 1   12   11   38 o   19.081   7.8535   2.0284   4.8264   2.0284   4.8264  ?   ?    19.081   7.8535  ?   ?       ?      ? 
1 1 1   12   11   39 o   28.252   6.9259   9.0506   3.8886   9.0506   3.8886  ?   ?    28.252   6.9259  ?   ?       ?      ? 
1 1 1   12   11   40 o   35.640   4.9484   14.378   3.3884   13.735   4.5609   15.169   5.0621   34.857   6.7842   36.422   7.2055 -1.564800 9.896717 
1 1 1   12   11   41 o   27.283   5.1802   8.5201   2.8466   7.6799   3.6789   9.7737   4.4937   25.791   6.9675   28.776   7.6675 -2.985407 10.36034 
1 1 1   12   11   42 o   14.370   4.5187  -0.5047   2.5252  -0.6532   3.1726  -0.2479   4.1711   13.254   5.9013   15.487   6.8447 -2.233581 9.037457 
1 1 1   12   11   43 o   16.671   4.6780   2.2339   2.3103   2.3875   3.0060   2.0123   3.6109   16.525   6.3881   16.817   6.8356 -0.2919636 9.355963 
1 1 1   12   11   44 o   55.483   6.8273   35.576   7.5760   35.576   7.5760  ?   ?    55.483   6.8273  ?   ?       ?      ? 
1 1 1   12   11   45 o   23.932   4.9513   4.6263   2.6038   1.3253   3.0526   13.443   4.9887   14.980   6.2133   32.884   7.7108 -17.90430 9.902601 
1 1 1   12   11   46 o   15.854   4.2686   1.7616   2.2504   4.5110   2.7856  -3.4037   3.8182   19.565   6.2862   12.143   5.7763 7.421425 8.537118 
1 1 1   12   11   47 o   12.854   3.9251  -0.4484   2.0790   2.1039   2.6535  -4.5058   3.3456   15.210   5.9757   10.498   5.0907 4.711857 7.850113 
1 1 1   12   11   48 o   16.092   6.2248   2.7060   2.8552   2.7060   2.8552  ?   ?    16.092   6.2248  ?   ?       ?      ? 
1 1 1   12   11   49 o   14.908   6.5657   0.7994   3.7937   0.7994   3.7937  ?   ?    14.908   6.5657  ?   ?       ?      ? 
1 1 1   12   12    0 o   24.215   4.6988   7.0499   2.7785   7.0499   2.7785   7.0499   2.7785   24.215   6.6451   24.215   6.6451 -0.000000 0.000000 
1 1 1   12   12    1 o  185.837   2.9350  347.763   10.673  337.364   16.809  354.788   13.816  183.459   4.5812  188.216   3.6701 -4.757034 5.870015 
1 1 1   12   12    2 o  213.501   3.9787  463.134   14.680  446.122   29.158  468.910   16.991  210.647   6.9212  216.355   3.9266 -5.708252 7.957415 
1 1 1   12   12    3 o  106.934   3.3326  116.001   6.8046  109.941   11.316  119.433   8.5164  104.678   5.4052  109.190   3.8998 -4.512596 6.665197 
1 1 1   12   12    4 o  137.217   3.5281  191.686   9.1505  179.865   15.502  198.006   11.336  133.852   5.7909  140.581   4.0318 -6.729218 7.056170 
1 1 1   12   12    5 o  129.008   3.4510  169.356   8.4640  158.775   14.165  175.232   10.556  125.767   5.6314  132.249   3.9908 -6.481850 6.902091 
1 1 1   12   12    6 f   96.798   2.7267   93.742   5.2717   91.516   7.2375   96.258   7.6941   95.579   3.7862   98.018   3.9249 -2.438614 5.453400 
1 1 1   12   12    7 o  184.194   3.1638  340.038   11.653  332.472   16.324  347.902   16.641  182.104   4.4820  186.283   4.4667 -4.179413 6.327696 
1 1 1   12   12    8 o  147.335   3.6349  217.182   10.140  219.873   17.465  215.814   12.454  147.940   5.9026  146.731   4.2437 1.208939 7.269795 
1 1 1   12   12    9 o   81.207   3.8312   66.211   6.2216   67.645   8.8184   64.790   8.7791   82.085   5.3715   80.329   5.4644 1.755920 7.662468 
1 1 1   12   12   10 o   34.126   3.9898   13.099   2.4341   16.201   3.1146   8.2306   3.9017   40.209   3.8729   28.043   6.9766 12.16628 7.979535 
1 1 1   12   12   11 o  213.908   3.4205  458.942   14.632  453.628   20.500  464.461   20.890  212.648   4.8202  215.168   4.8543 -2.519302 6.840905 
1 1 1   12   12   12 o  320.640   4.5496  1034.76   29.147  1081.56   41.061  987.223   41.380  328.003   6.2592  313.278   6.6044 14.72473 9.099192 
1 1 1   12   12   13 o  288.492   4.1651  836.617   24.020  860.959   33.808  811.807   34.132  292.758   5.7740  284.226   6.0043 8.531830 8.330164 
1 1 1   12   12   14 o  188.698   3.2074  357.093   12.100  356.930   16.882  357.266   17.351  188.661   4.4743  188.735   4.5967 -0.7418823E-01 6.414737 
1 1 1   12   12   15 o  208.824   3.4396  438.481   14.337  462.190   20.056  413.710   20.501  214.636   4.6722  203.013   5.0492 11.62375 6.879228 
1 1 1   12   12   16 o  354.616   4.9783  1268.31   35.277  1320.07   49.686  1215.69   50.096  361.986   6.8630  347.246   7.2133 14.74051 9.956569 
1 1 1   12   12   17 o   70.399   2.8322   49.279   3.9244   47.491   5.0745   51.940   6.1901   68.837   3.6859   71.961   4.3010 -3.123894 5.664343 
1 1 1   12   12   18 o   64.619   2.6936   42.427   3.2170   43.390   3.8935   40.357   5.7108   65.821   2.9576   63.416   4.5026 2.404701 5.387129 
1 1 1   12   12   19 o   98.921   3.4946   96.284   6.7202  106.596   11.100   90.317   8.4436  102.976   5.3894   94.866   4.4503 8.110031 6.989284 
1 1 1   12   12   20 o   99.670   3.6061  101.538   6.8638   93.863   11.326  105.993   8.6288   96.563   5.8647  102.778   4.1978 -6.215462 7.212238 
1 1 1   12   12   21 o  145.764   3.6767  212.456   10.310  218.742   17.217  208.942   12.874  147.314   5.8438  144.214   4.4635 3.100357 7.353414 
1 1 1   12   12   22 o   91.525   3.9525   84.434   7.2342   86.326   10.308   82.597   10.156   92.539   5.5694   90.512   5.6101 2.026337 7.905091 
1 1 1   12   12   23 o   50.601   3.8356   26.228   3.6907   27.241   4.6110   24.422   6.1567   52.051   4.4293   49.150   6.2632 2.900417 7.671150 
1 1 1   12   12   24 f   97.957   3.3996   95.463   6.3510   92.748   7.8243  100.706   10.874   96.045   4.0732   99.869   5.4440 -3.823471 6.799151 
1 1 1   12   12   25 f   88.339   3.9915   78.519   7.0521   78.519   7.0521  ?   ?    88.339   3.9915  ?   ?       ?      ? 
1 1 1   12   12   26 o  134.125   5.9878  182.743   16.062  182.743   16.062  ?   ?   134.125   5.9878  ?   ?       ?      ? 
1 1 1   12   12   27 o   42.226   4.5438   19.559   3.2998   16.053   5.9813   21.092   3.9563   38.752   7.9905   45.700   4.3286 -6.948414 9.087567 
1 1 1   12   12   28 o   93.722   3.5357   89.762   6.1530   87.388   10.880   90.879   7.4606   92.545   5.8783   94.900   3.9308 -2.354744 7.071453 
1 1 1   12   12   29 o  119.881   3.5968  146.991   8.0483  144.070   14.114  148.398   9.7972  118.614   5.9497  121.149   4.0434 -2.535202 7.193595 
1 1 1   12   12   30 o   69.698   3.5916   48.516   4.7257   52.436   8.3012   46.636   5.7480   71.545   5.8014   67.850   4.2358 3.694496 7.183174 
1 1 1   12   12   31 o   89.950   2.7415   81.916   4.9309   83.550   6.9624   80.272   6.9844   90.863   3.8313   89.037   3.9222 1.825493 5.482922 
1 1 1   12   12   32 o   23.674   4.5813   5.7534   2.3844   8.9927   3.4694   2.8541   3.2823   28.987   6.1687   18.361   6.7751 10.62611 9.162698 
1 1 1   12   12   33 o  119.499   2.9132  145.116   6.9601  149.840   9.8619  140.428   9.8244  121.465   4.0596  117.534   4.1794 3.931053 5.826439 
1 1 1   12   12   34 o   64.243   3.6426   43.099   4.4513   44.579   5.5640   40.468   7.4192   66.108   4.2083   62.378   5.9469 3.729767 7.285281 
1 1 1   12   12   35 o   25.509   4.4616   7.6604   2.6662   11.538   3.3461   0.9166   4.4127   33.446   5.0022   17.572   7.3893 15.87412 8.923205 
1 1 1   12   12   36 o   71.051   3.5045   51.380   4.7317   49.539   5.8030   55.033   8.1736   69.531   4.1730   72.571   5.6314 -3.039726 7.009017 
1 1 1   12   12   37 o   77.635   3.5436   62.958   5.1928   63.500   6.3954   61.908   8.8959   78.645   4.0660   76.626   5.8048 2.019043 7.087140 
1 1 1   12   12   38 o   13.917   6.2163  -1.0368   3.5452  -1.0368   3.5452  ?   ?    13.917   6.2163  ?   ?       ?      ? 
1 1 1   12   12   39 o   47.144   3.9587   20.986   3.5028   16.019   4.1704   32.881   6.4540   38.873   5.3641   55.414   5.8234 -16.54115 7.917403 
1 1 1   12   12   40 o   33.923   4.7103   12.379   2.9890   10.594   3.7138   15.660   5.0366   30.758   6.2545   37.087   7.0448 -6.329430 9.420598 
1 1 1   12   12   41 o   18.802   4.9174   2.7263   2.4587   0.9308   3.0673   5.9537   4.1123   14.788   6.1868   22.815   7.6451 -8.026163 9.834802 
1 1 1   12   12   42 o   50.157   3.6663   24.752   3.5219   18.375   4.3295   37.226   6.0553   41.364   5.2334   58.950   5.1359 -17.58598 7.332530 
1 1 1   12   12   43 o   16.921   5.2361   0.3618   3.3121   2.0795   5.2620  -0.7652   4.2623   18.801   7.9948   15.040   6.7640 3.760866 10.47228 
1 1 1   12   12   44 o   17.385   5.0985   1.9889   2.8197   3.1982   4.6663   1.2933   3.5388   19.073   7.7647   15.697   6.6099 3.376079 10.19709 
1 1 1   12   12   45 o   12.330   3.8597  -0.5325   1.9621   1.0385   2.3453  -4.1965   3.5817   13.352   5.4815   11.309   5.4354 2.042815 7.719471 
1 1 1   12   12   46 o   25.831   5.0744   9.2516   3.0702   12.311   3.8265   3.7222   5.1441   32.213   6.1593   19.449   8.0661 12.76425 10.14886 
1 1 1   12   12   47 o   16.898   4.7206   2.3144   2.3994   0.6826   3.1473   4.5788   3.7076   14.128   6.0994   19.668   7.2065 -5.540359 9.441200 
1 1 1   12   12   48 o   16.437   6.6270   2.6706   3.3574   2.6706   3.3574  ?   ?    16.437   6.6270  ?   ?       ?      ? 
1 1 1   12   12   49 o   24.501   5.1557   8.1419   2.7033   8.2482   3.5843   8.0016   4.1169   25.024   6.9296   23.979   7.6358 1.045155 10.31140 
1 1 1   12   13    0 o  147.043   4.1927  217.730   17.376  217.730   17.376  217.730   17.376  147.043   5.9293  147.043   5.9293 -0.000000 0.000000 
1 1 1   12   13    1 o  122.346   3.9842  150.274   9.7476  153.600   13.809  146.971   13.761  123.700   5.5818  120.993   5.6868 2.707626 7.968434 
1 1 1   12   13    2 o  362.027   5.8236  1303.77   39.980  1267.02   48.946  1377.45   69.300  354.913   6.8955  369.141   9.3867 -14.22751 11.64725 
1 1 1   12   13    3 o  167.706   3.7313  281.196   11.799  279.147   14.426  285.335   20.505  166.882   4.3223  168.529   6.0835 -1.646881 7.462665 
1 1 1   12   13    4 o  246.984   4.2314  608.235   18.175  603.606   20.997  622.071   36.301  245.398   4.2781  248.570   7.3019 -3.172363 8.462895 
1 1 1   12   13    5 o   69.260   3.1931   47.914   3.7794   47.746   4.3329   48.451   7.7280   69.054   3.1373   69.467   5.5624 -0.4127045 6.386124 
1 1 1   12   13    6 o   50.315   3.6694   25.195   2.9629   25.053   3.3121   25.763   6.6297   50.017   3.3110   50.613   6.5494 -0.5964661 7.338711 
1 1 1   12   13    7 o  261.429   4.4719  685.532   20.256  683.889   23.388  690.463   40.523  261.156   4.4777  261.701   7.7422 -0.5445557 8.943772 
1 1 1   12   13    8 o   71.803   3.2714   52.882   3.9375   53.906   4.5027   49.553   8.1172   73.373   3.0683   70.233   5.7788 3.140869 6.542889 
1 1 1   12   13    9 o   47.131   3.5716   19.949   3.1782   15.270   3.8108   30.639   5.7598   39.013   4.8841   55.249   5.2126 -16.23632 7.143170 
1 1 1   12   13   10 o  257.521   5.4573  668.660   28.100  652.254   39.773  685.012   39.706  254.339   7.8189  260.702   7.6153 -6.363693 10.91452 
1 1 1   12   13   11 o  133.864   2.8321  179.395   7.5779  171.313   10.537  188.052   10.906  130.743   4.0298  136.985   3.9806 -6.242279 5.664287 
1 1 1   12   13   12 o   98.411   2.8407   97.546   5.5586  102.877   7.6000   91.413   8.1512  101.331   3.7501   95.492   4.2680 5.839462 5.681452 
1 1 1   12   13   13 o  133.944   3.4214  187.745   7.7485  195.159   8.9439  165.437   15.515  139.598   3.2034  128.291   6.0467 11.30719 6.842850 
1 1 1   12   13   14 o   76.148   3.1267   57.939   4.0863   57.735   4.6942   58.577   8.3026   75.929   3.0912   76.366   5.4360 -0.4374924 6.253456 
1 1 1   12   13   15 o   94.184   3.4309   96.329   5.3707  103.314   6.2171   75.789   10.661  101.568   3.0606   86.799   6.1414 14.76923 6.861786 
1 1 1   12   13   16 o  100.293   3.3829  103.331   5.7388  105.510   6.5914   96.505   11.666  102.632   3.2112   97.953   5.9551 4.678383 6.765710 
1 1 1   12   13   17 o  274.883   4.7997  775.479   22.596  789.133   26.082  734.398   45.241  280.395   4.6509  269.371   8.3976 11.02377 9.599484 
1 1 1   12   13   18 o  300.155   4.4271  889.978   21.364  878.445   23.858  936.637   47.988  295.955   4.0307  304.355   7.8835 -8.399994 8.854203 
1 1 1   12   13   19 o  212.216   4.3294  459.168   17.233  470.402   21.144  436.934   29.744  216.401   4.8853  208.030   7.1491 8.371292 8.658858 
1 1 1   12   13   20 o   84.884   3.4697   73.368   5.5951   75.560   6.9638   69.377   9.3978   86.770   4.0128   82.998   5.6615 3.772202 6.939367 
1 1 1   12   13   21 o   48.101   3.7773   22.324   3.5122   19.766   4.3455   27.141   5.9642   44.323   4.9021   51.878   5.7483 -7.555515 7.554700 
1 1 1   12   13   22 o  138.282   3.6445  194.989   9.4953  200.023   11.705  185.297   16.239  141.100   4.1477  135.464   5.9939 5.635849 7.289031 
1 1 1   12   13   23 o   86.545   3.4940   77.630   5.6776   82.413   7.0493   68.796   9.5791   90.572   3.8915   82.518   5.8042 8.053589 6.988066 
1 1 1   12   13   24 o  110.198   3.7956  117.967   7.4667  112.542   8.6802  133.404   14.642  105.757   4.1038  114.638   6.3862 -8.881538 7.591105 
1 1 1   12   13   25 o   77.814   3.7922   56.352   5.1859   51.564   5.9322   71.868   10.680   71.554   4.1453   84.075   6.3513 -12.52126 7.584359 
1 1 1   12   13   26 o   72.167   3.9824   52.900   5.7473   52.795   8.1849   53.001   8.0722   72.087   5.6771   72.246   5.5866 -0.1583557 7.964873 
1 1 1   12   13   27 o  132.244   2.9304  176.460   7.7444  173.584   10.705  179.616   11.217  131.133   4.0817  133.354   4.2058 -2.220444 5.860858 
1 1 1   12   13   28 o   45.135   4.1504   21.468   3.5939   18.013   5.6686   23.790   4.6474   41.844   6.7735   48.427   4.7983 -6.582558 8.300836 
1 1 1   12   13   29 o  107.700   4.0363  118.410   8.6735  130.415   12.589  107.561   11.967  112.941   5.5731  102.458   5.8401 10.48244 8.072556 
1 1 1   12   13   30 f  102.388   3.5192  108.370   6.7612  111.621   8.3175  102.037   11.609  105.031   3.9595   99.746   5.8191 5.284920 7.038492 
1 1 1   12   13   31 f   36.425   4.5146   12.827   3.0793   17.701   5.4884   10.588   3.7200   41.301   6.6443   31.548   6.1139 9.753092 9.029200 
1 1 1   12   13   32 o   52.148   3.1506   27.715   3.2776   30.087   4.6507   25.374   4.6200   54.404   4.2742   49.892   4.6300 4.512058 6.301274 
1 1 1   12   13   33 o   65.354   2.9475   43.504   3.8381   48.297   5.4738   38.869   5.3831   68.951   3.9693   61.757   4.3583 7.194313 5.894963 
1 1 1   12   13   34 o   83.432   2.8770   70.961   4.7955   66.511   6.6952   75.650   6.8721   80.715   4.1474   86.149   3.9885 -5.433250 5.754060 
1 1 1   12   13   35 o   16.393   4.8670   0.9427   2.4845   1.0350   2.9281   0.7055   4.6953   15.008   6.1370   17.778   7.5556 -2.769672 9.733949 
1 1 1   12   13   36 o   84.799   3.5051   72.238   5.6204   67.950   6.8235   81.287   9.9115   81.413   4.1907   88.185   5.6197 -6.772171 7.010203 
1 1 1   12   13   37 o   41.269   5.1529   17.796   4.2531   17.796   4.2531  ?   ?    41.269   5.1529  ?   ?       ?      ? 
1 1 1   12   13   38 o   48.874   4.6198   24.848   4.5158   24.848   4.5158  ?   ?    48.874   4.6198  ?   ?       ?      ? 
1 1 1   12   13   39 o   25.992   4.5911   6.2318   2.6807   1.5192   3.3738   14.302   4.4150   16.153   6.5935   35.832   6.3905 -19.67834 9.182188 
1 1 1   12   13   40 o   20.245   5.0350   3.7237   2.5966   1.6890   3.3601   6.7402   4.0913   16.301   6.6059   24.189   7.6004 -7.888632 10.06995 
1 1 1   12   13   41 o   20.015   5.1248   2.6399   2.6887   0.0605   3.2635   8.0891   4.7434   14.147   6.1607   25.884   8.1916 -11.73661 10.24968 
1 1 1   12   13   42 o   21.665   5.0743   5.3692   2.5330   5.5270   3.2166   5.1117   4.1097   21.902   6.7109   21.428   7.6130 0.4731979 10.14856 
1 1 1   12   13   43 o   43.034   5.3030   22.519   4.3211   18.813   6.5509   25.373   5.7492   38.417   8.7232   47.652   6.0325 -9.235332 10.60592 
1 1 1   12   13   44 o   19.745   5.4435   3.3323   3.1595   6.6768   4.9603   1.0492   4.0983   23.270   8.3542   16.220   6.9809 7.050243 10.88694 
1 1 1   12   13   45 o   24.016   4.7365   6.4989   2.3390   4.7225   2.9387   9.5696   3.8637   20.046   6.4581   27.987   6.9303 -7.941326 9.472921 
1 1 1   12   13   46 o   13.019   4.2200  -0.9873   2.4122  -0.1279   2.8895  -2.9636   4.3816   12.775   5.6648   13.264   6.2564 -0.4896164 8.439939 
1 1 1   12   13   47 o   42.270   5.3117   20.266   4.4905   20.266   4.4905  ?   ?    42.270   5.3117  ?   ?       ?      ? 
1 1 1   12   13   48 o   24.071   6.0197   8.4808   3.6296   9.2541   5.2013   7.7468   5.0673   24.985   8.5946   23.157   8.4309 1.827848 12.03937 
1 1 1   12   13   49 o   21.206   5.5522   6.4158   3.1483   5.5884   4.8833   7.0042   4.1184   20.194   8.0516   22.219   7.6473 -2.024939 11.10447 
1 1 1   12   14    0 o  121.588   2.8696  148.490   9.8444  148.490   9.8444  148.490   9.8444  121.588   4.0582  121.588   4.0582 -0.000000 0.000000 
1 1 1   12   14    1 o  259.857   4.7255  675.404   23.242  667.424   28.502  691.241   40.153  257.822   5.5275  261.892   7.6659 -4.070496 9.450930 
1 1 1   12   14    2 o   52.861   3.6922   28.157   3.7026   28.405   4.5747   27.686   6.3046   53.231   4.2971   52.491   6.0054 0.7393608 7.384391 
1 1 1   12   14    3 o  160.542   3.5650  253.104   10.914  241.201   13.389  276.667   18.839  155.111   4.3161  165.973   5.6754 -10.86131 7.130096 
1 1 1   12   14    4 o   42.057   4.0564   18.076   3.2358   18.807   4.0324   16.756   5.4226   43.303   4.6561   40.811   6.6436 2.491257 8.112723 
1 1 1   12   14    5 o  169.046   3.4800  282.155   10.257  277.536   11.839  296.056   20.538  166.450   3.5564  171.642   5.9828 -5.192352 6.960042 
1 1 1   12   14    6 o   52.059   3.2151   25.559   2.8885   24.117   3.2887   30.426   6.0419   49.071   3.3509   55.046   5.4880 -5.975052 6.430140 
1 1 1   12   14    7 o   54.044   3.6396   31.542   3.2029   33.417   3.6641   25.471   6.5940   57.768   3.1714   50.321   6.5520 7.447025 7.279204 
1 1 1   12   14    8 o  148.819   3.3641  216.820   8.7385  211.462   10.073  233.125   17.570  145.299   3.4662  152.340   5.7666 -7.041504 6.728210 
1 1 1   12   14    9 o   78.815   3.2419   63.706   4.3072   64.976   4.9380   59.664   8.8073   80.557   3.0649   77.072   5.7136 3.484451 6.483793 
1 1 1   12   14   10 f  130.889   4.0806  172.145   10.678  167.354   15.133  176.897   15.070  129.065   5.8625  132.713   5.6778 -3.647736 8.161234 
1 1 1   12   14   11 o  179.784   4.5196  325.054   16.251  323.866   23.011  326.236   22.953  179.454   6.4114  180.115   6.3719 -0.6615601 9.039160 
1 1 1   12   14   12 o  189.423   3.7827  362.001   12.374  363.706   14.288  356.885   24.749  190.518   3.7498  188.329   6.5707 2.188919 7.565369 
1 1 1   12   14   13 o  201.914   3.9348  415.520   13.658  421.379   15.775  397.980   27.295  205.044   3.8466  198.783   6.8655 6.261292 7.869674 
1 1 1   12   14   14 o  192.078   3.6586  363.980   12.248  357.398   14.130  383.872   24.565  188.840   3.7412  195.315   6.2885 -6.474548 7.317182 
1 1 1   12   14   15 o  168.192   3.4976  285.045   10.152  286.060   11.714  281.983   20.345  168.967   3.4664  167.417   6.0760 1.549332 6.995283 
1 1 1   12   14   16 o   53.807   3.3621   30.073   2.7939   30.686   3.1070   27.483   6.3863   55.357   2.8063   52.257   6.1105 3.100685 6.724136 
1 1 1   12   14   17 o  188.820   3.6200  361.694   10.809  363.954   12.061  352.472   24.360  190.605   3.1638  187.034   6.5121 3.571259 7.239962 
1 1 1   12   14   18 o  122.465   3.3355  157.723   6.3369  162.231   7.0723  139.369   14.271  127.278   2.7783  117.651   6.0650 9.627113 6.671029 
1 1 1   12   14   19 o   46.344   2.9063   21.083   2.1646   20.770   2.4156   22.358   4.8772   45.540   2.6521   47.148   5.1722 -1.608242 5.812545 
1 1 1   12   14   20 o   58.202   3.3774   33.818   3.9115   31.712   5.2212   36.513   5.9051   56.160   4.6485   60.244   4.9010 -4.083637 6.754852 
1 1 1   12   14   21 o   76.207   3.0167   58.325   4.5885   57.858   6.2802   58.861   6.7204   75.891   4.1377   76.523   4.3911 -0.6328430 6.033410 
1 1 1   12   14   22 o  128.187   3.0319  165.224   7.7614  165.487   10.693  164.932   11.283  128.314   4.1668  128.061   4.4054 0.2538147 6.063808 
1 1 1   12   14   23 o   73.778   4.2941   52.983   5.1866   51.454   5.8104   58.978   11.507   71.523   4.0619   76.032   7.5669 -4.508881 8.588157 
1 1 1   12   14   24 f   28.204   6.4474   2.8356   3.0798   0.9980   3.2638   17.765   9.3029   15.918   6.4892   40.489   11.143 -24.57150 12.89480 
1 1 1   12   14   25 o   49.419   5.5799   24.404   5.3506   22.330   6.6829   28.108   8.9302   46.702   7.1549   52.136   8.5643 -5.434093 11.15970 
1 1 1   12   14   26 o   35.333   3.8508   12.669   2.6958   12.559   3.5702   12.815   4.1117   35.192   5.0724   35.475   5.7953 -0.2827415 7.701613 
1 1 1   12   14   27 o   75.926   3.6639   59.411   5.3126   55.594   8.7857   61.611   6.6703   73.783   5.9537   78.068   4.2721 -4.284836 7.327884 
1 1 1   12   14   28 o   45.901   4.6507   21.436   4.2340   23.752   6.5185   19.746   5.5687   47.974   6.7937   43.828   6.3530 4.146713 9.301373 
1 1 1   12   14   29 o   69.599   4.1893   49.931   5.7941   46.743   8.5090   52.687   7.9116   67.400   6.3123   71.798   5.5096 -4.398170 8.378628 
1 1 1   12   14   30 o   37.277   5.3774   15.024   3.8802   13.651   6.0161   16.002   5.0774   35.221   8.6028   39.334   6.4542 -4.113106 10.75474 
1 1 1   12   14   31 o   96.659   3.4409   94.246   6.3501   91.689   7.8400   99.123   10.827   95.051   4.1241   98.267   5.5091 -3.215866 6.881765 
1 1 1   12   14   32 o   61.518   3.5958   38.956   4.2280   39.425   5.2788   38.115   7.0612   62.262   4.2392   60.774   5.8094 1.488129 7.191659 
1 1 1   12   14   33 o  101.337   2.8763  104.599   5.8294  104.885   8.2692  104.317   8.2192  101.471   4.0746  101.203   4.0607 0.2685852 5.752599 
1 1 1   12   14   34 o   44.504   3.4067   20.585   2.9751   16.060   4.1909   25.183   4.2241   39.385   5.3205   49.624   4.2561 -10.23893 6.813355 
1 1 1   12   14   35 o   35.532   3.6790   13.121   2.6061   12.956   3.8259   13.263   3.5595   35.267   5.4242   35.797   4.9718 -0.5301361 7.358043 
1 1 1   12   14   36 o   27.718   6.4524   8.4782   3.5133   8.4782   3.5133  ?   ?    27.718   6.4524  ?   ?       ?      ? 
1 1 1   12   14   37 f   19.256   6.7094   3.7167   3.1784   3.7167   3.1784  ?   ?    19.256   6.7094  ?   ?       ?      ? 
1 1 1   12   14   38 o   18.563   5.1143   2.0333   2.5841   0.6776   3.0821   5.2414   4.7413   14.661   6.1708   22.465   8.1574 -7.803825 10.22851 
1 1 1   12   14   39 o   16.380   6.8818   1.1187   3.8219   1.1187   3.8219  ?   ?    16.380   6.8818  ?   ?       ?      ? 
1 1 1   12   14   40 o   22.050   4.8950   4.3316   2.6517   0.8877   3.3991   9.6863   4.2384   15.357   6.4728   28.743   7.3449 -13.38631 9.790044 
1 1 1   12   14   41 o   16.760   4.7860   1.7897   2.3774   1.0962   2.9426   3.0932   4.0342   14.749   6.1079   18.770   7.3701 -4.020460 9.572040 
1 1 1   12   14   42 o   31.814   4.9549   11.470   2.9859   9.9919   3.7379   14.078   4.9637   29.326   6.5413   34.302   7.4442 -4.976048 9.909822 
1 1 1   12   14   43 o   16.323   5.0035   0.8471   2.8525   1.5061   4.9918   0.5275   3.4760   17.839   7.6914   14.807   6.4016 3.031879 10.00691 
1 1 1   12   14   44 o   37.658   5.8730   18.098   4.2813   17.375   6.5001   18.652   5.6899   36.228   8.9999   39.088   7.5478 -2.859257 11.74591 
1 1 1   12   14   45 o   29.307   5.5760   11.394   3.3901   9.3556   5.1561   12.946   4.4995   26.275   8.5606   32.340   7.1474 -6.064693 11.15205 
1 1 1   12   14   46 o   16.375   5.0280   1.3260   3.0451   1.0672   4.1169   1.6386   4.5248   15.876   6.9165   16.874   7.2996 -0.9980450 10.05592 
1 1 1   12   14   47 o   15.761   7.0090   0.8221   4.4628   0.8221   4.4628  ?   ?    15.761   7.0090  ?   ?       ?      ? 
1 1 1   12   14   48 o   22.305   5.0934   6.7141   2.7205   8.4307   3.6190   4.4835   4.1254   25.438   6.9276   19.172   7.4686 6.266651 10.18686 
1 1 1   12   15    0 o  263.114   3.9420  694.695   29.307  694.695   29.307  694.695   29.307  263.114   5.5748  263.114   5.5748 -0.000000 0.000000 
1 1 1   12   15    1 o  142.656   2.9666  204.115   8.4565  214.022   11.961  194.215   11.957  146.127   4.0928  139.185   4.2955 6.941849 5.933140 
1 1 1   12   15    2 o   71.281   2.8710   50.938   4.0912   52.644   5.7876   49.234   5.7842   72.477   3.9927   70.085   4.1266 2.392418 5.741982 
1 1 1   12   15    3 o   68.431   2.9347   46.869   4.0135   44.934   5.5523   48.985   5.8082   66.954   4.1463   69.907   4.1542 -2.952614 5.869404 
1 1 1   12   15    4 o  135.708   2.8224  184.552   7.6600  182.298   10.775  186.855   10.892  134.871   3.9946  136.546   3.9883 -1.675674 5.644722 
1 1 1   12   15    5 o  115.012   2.8554  132.545   6.5667  128.788   9.2208  136.411   9.3541  113.357   4.0671  116.668   4.0089 -3.310280 5.710725 
1 1 1   12   15    6 o   75.018   2.8785   56.404   4.3151   53.377   6.0629   59.512   6.1430   72.974   4.1541   77.061   3.9858 -4.086845 5.757017 
1 1 1   12   15    7 f   95.043   2.8164   90.462   5.3515   87.266   7.4623   93.846   7.6787   93.315   3.9985   96.771   3.9675 -3.455864 5.632792 
1 1 1   12   15    8 o   90.448   2.6251   82.569   4.5551   84.182   5.7177   79.767   7.5362   91.690   3.1179   89.205   4.2241 2.485733 5.250224 
1 1 1   12   15    9 o  164.026   2.8329  270.948   9.0620  275.736   11.649  263.610   14.421  165.912   3.5107  162.140   4.4471 3.772079 5.665824 
1 1 1   12   15   10 o   63.490   3.6744   41.558   4.3777   43.913   5.4225   37.152   7.4183   66.188   4.0963   60.792   6.1014 5.395615 7.348891 
1 1 1   12   15   11 o  181.294   4.5438  330.673   16.475  335.161   23.376  326.245   23.222  182.520   6.4036  180.068   6.4482 2.451660 9.087664 
1 1 1   12   15   12 o  214.992   3.2582  468.068   13.616  483.307   17.481  444.560   21.711  219.573   3.9807  210.412   5.1592 9.160858 6.516349 
1 1 1   12   15   13 o   81.817   2.5810   67.067   4.0630   67.026   5.0924   67.139   6.7396   81.806   3.1125   81.828   4.1182 -0.2180481E-01 5.162084 
1 1 1   12   15   14 o  168.660   2.8139  283.706   9.2638  278.485   11.821  292.017   14.914  166.705   3.5454  170.615   4.3707 -3.910126 5.627836 
1 1 1   12   15   15 o  212.328   3.0660  453.404   12.173  455.431   14.809  449.180   21.373  213.186   3.4734  211.471   5.0535 1.714493 6.132068 
1 1 1   12   15   16 o  259.220   3.3949  671.989   16.531  666.803   20.136  682.707   28.949  257.873   3.9043  260.566   5.5550 -2.693451 6.789837 
1 1 1   12   15   17 o   78.680   2.5498   61.641   3.6405   61.076   4.3107   63.046   6.7983   78.096   2.7599   79.265   4.2883 -1.169525 5.099688 
1 1 1   12   15   18 o  226.020   3.1582  515.962   13.303  521.211   16.161  504.932   23.428  227.992   3.5442  224.048   5.2283 3.944412 6.316362 
1 1 1   12   15   19 o  123.779   2.4450  153.575   5.5403  153.433   6.6153  153.909   10.139  123.757   2.6727  123.800   4.0949 -0.4277039E-01 4.889959 
1 1 1   12   15   20 f   26.868   4.7044   7.8528   2.5444   9.5135   3.3289   5.5197   3.9458   30.227   5.7148   23.509   7.4744 6.717710 9.408757 
1 1 1   12   15   21 o  123.897   2.9695  154.562   7.3407  159.230   10.136  149.414   10.645  125.893   4.0257  121.901   4.3663 3.991982 5.938950 
1 1 1   12   15   22 o  177.120   4.0552  313.192   13.309  306.668   15.974  328.003   24.069  174.498   4.5770  179.742   6.6954 -5.244156 8.110380 
1 1 1   12   15   23 o   84.749   4.2350   72.002   5.9637   71.345   6.7505   74.339   12.728   84.201   4.0085   85.296   7.4613 -1.094574 8.469920 
1 1 1   12   15   24 o   17.296   5.5285  -1.0681   2.8529  -1.0207   3.0724  -1.3641   7.6843   13.200   5.8490   21.393   9.3833 -8.192621 11.05702 
1 1 1   12   15   25 o   61.257   3.7706   35.267   4.4344   49.415   7.6963   28.237   5.4255   69.740   5.5179   52.773   5.1404 16.96675 7.541275 
1 1 1   12   15   26 o   22.987   5.5881   4.7818   2.9743   6.2292   5.1539   4.0590   3.6419   25.201   8.5587   20.772   7.1872 4.429564 11.17625 
1 1 1   12   15   27 o   98.975   3.4757   95.640   6.5773  112.670   11.431   87.210   8.0420  105.133   5.4364   92.818   4.3321 12.31569 6.951367 
1 1 1   12   15   28 o  121.306   3.6112  146.448   8.3634  161.596   14.411  138.755   10.270  125.632   5.7353  116.980   4.3896 8.651611 7.222331 
1 1 1   12   15   29 o   72.610   3.5431   55.010   4.8707   58.105   6.0935   49.534   8.1057   75.752   4.0220   69.468   5.8341 6.283981 7.086112 
1 1 1   12   15   30 o   16.978   4.9381   1.0915   2.6868   1.7028   4.0470   0.6097   3.5929   18.008   7.2694   15.949   6.6854 2.058175 9.876225 
1 1 1   12   15   31 o   63.297   3.5968   41.450   4.3540   42.616   5.4643   39.423   7.2060   64.757   4.2191   61.838   5.8265 2.919670 7.193667 
1 1 1   12   15   32 f   87.106   3.6193   79.835   5.8881   83.859   7.2603   72.101   10.064   90.837   3.9963   83.376   6.0355 7.461548 7.238599 
1 1 1   12   15   33 o   42.722   4.6268   19.953   3.6315   21.302   4.5645   17.628   5.9943   45.461   5.0202   39.983   7.7734 5.478008 9.253588 
1 1 1   12   15   34 o   16.917   4.7942   1.5802   2.5048   0.4769   3.5099   2.7252   3.5756   15.469   6.5516   18.365   7.0011 -2.896132 9.588410 
1 1 1   12   15   35 o   60.056   3.7186   37.733   4.3353   38.571   5.5487   36.420   6.9462   61.212   4.5323   58.901   5.8965 2.310719 7.437114 
1 1 1   12   15   36 o   21.808   5.2476   4.9526   2.7376   4.3804   3.7129   5.6342   4.0523   20.750   7.2495   22.866   7.5892 -2.116657 10.49529 
1 1 1   12   15   37 o   39.209   4.6503   15.648   3.3981   9.2978   4.2913   26.324   5.5642   28.531   7.4431   49.887   5.5768 -21.35627 9.300591 
1 1 1   12   15   38 f   25.044   4.9049   7.2193   2.9633   11.581   3.9405   1.5429   4.4955   32.216   6.3417   17.873   7.4844 14.34278 9.809810 
1 1 1   12   15   39 o   20.174   8.2109   3.0331   5.2169   3.0331   5.2169  ?   ?    20.174   8.2109  ?   ?       ?      ? 
1 1 1   12   15   40 o   23.376   4.7676   4.8363   2.8389  -0.3601   3.7274   12.015   4.3810   14.615   6.4635   32.137   7.0101 -17.52206 9.535138 
1 1 1   12   15   41 o   14.396   4.4298  -0.4723   2.5313   1.7683   3.4269  -3.1627   3.7551   16.335   6.6527   12.456   5.8509 3.879210 8.859567 
1 1 1   12   15   42 o   47.163   5.0003   26.247   4.4540   20.082   6.3549   32.200   6.2443   40.368   8.1567   53.959   5.7862 -13.59069 10.00056 
1 1 1   12   15   43 o   38.428   7.2079   0.0000   0.0000  ?   ?    17.744   5.3353  ?   ?    38.428   7.2079      ?      ? 
1 1 1   12   15   44 o   15.709   4.6580   1.4389   2.4659   0.7923   3.8180   1.9017   3.2299   15.509   6.7071   15.908   6.4654 -0.3994226 9.315955 
1 1 1   12   15   45 o   28.920   4.7989   10.616   2.7288   11.930   3.5781   8.7882   4.2189   31.918   5.8209   25.922   7.6312 5.995716 9.597846 
1 1 1   12   15   46 o   22.998   6.6259   6.5510   3.2142   6.5510   3.2142  ?   ?    22.998   6.6259  ?   ?       ?      ? 
1 1 1   12   15   47 o   33.392   4.7938   14.297   3.0515   15.191   3.9083   12.903   4.8840   36.235   5.3930   30.549   7.9269 5.685530 9.587504 
1 1 1   12   15   48 o   19.164   5.0004   4.5749   2.6231   6.1361   3.6149   2.8386   3.8121   21.411   7.1678   16.916   6.9741 4.494545 10.00077 
1 1 1   12   16    0 o  116.353   2.8558  136.018   9.3735  136.018   9.3735  136.018   9.3735  116.353   4.0387  116.353   4.0387 -0.000000 0.000000 
1 1 1   12   16    1 o  100.167   2.7513  100.493   5.4968  110.865   7.8913   90.717   7.6610  105.192   3.7509   95.141   4.0261 10.05095 5.502615 
1 1 1   12   16    2 o  155.702   3.0694  243.052   9.5578  240.039   13.498  246.081   13.536  154.733   4.3617  156.672   4.3197 -1.939240 6.138782 
1 1 1   12   16    3 o   19.914   4.7899   3.5637   2.3491   4.9511   3.2739   2.0915   3.3725   22.154   6.7666   17.673   6.7813 4.481050 9.579829 
1 1 1   12   16    4 f   92.079   2.8469   84.908   5.2399   83.148   7.2648   86.816   7.5650   91.088   3.9878   93.071   4.0641 -1.983711 5.693808 
1 1 1   12   16    5 o   34.455   4.1230   12.104   2.7777   11.333   3.8887   12.907   3.9692   33.058   6.1117   35.852   5.5355 -2.794037 8.245901 
1 1 1   12   16    6 o   41.395   3.5415   17.187   2.9257   17.078   4.0020   17.312   4.2877   41.259   4.8499   41.532   5.1620 -0.2725258 7.082922 
1 1 1   12   16    7 o  214.652   3.4766  462.290   14.925  458.431   21.051  466.190   21.163  213.751   4.9241  215.554   4.9090 -1.803513 6.953103 
1 1 1   12   16    8 o  137.860   2.9811  190.590   8.2104  179.247   11.552  202.168   11.671  133.705   4.3201  142.015   4.1091 -8.309525 5.962201 
1 1 1   12   16    9 o  145.711   2.9983  212.984   8.7335  218.081   12.267  207.744   12.437  147.487   4.1585  143.935   4.3205 3.552353 5.996646 
1 1 1   12   16   10 o  206.933   3.0411  422.648   12.347  396.811   15.786  463.354   19.815  198.960   3.9672  214.906   4.6102 -15.94514 6.082157 
1 1 1   12   16   11 o  198.057   4.7481  395.174   18.803  386.346   26.674  403.892   26.509  195.838   6.8103  200.277   6.6181 -4.438400 9.496294 
1 1 1   12   16   12 o   74.777   3.5693   55.404   5.1948   59.312   8.4995   53.073   6.5634   76.823   5.5319   72.731   4.5121 4.092484 7.138690 
1 1 1   12   16   13 f  234.566   3.4054  556.753   15.558  572.821   20.021  532.261   24.719  238.983   4.1889  230.149   5.3703 8.834595 6.810768 
1 1 1   12   16   14 o  125.553   2.6910  160.619   6.5107  168.581   8.2931  147.827   10.511  129.723   3.1965  121.384   4.3298 8.338272 5.381903 
1 1 1   12   16   15 o  226.110   3.1120  518.343   13.114  528.036   15.966  498.251   22.988  229.540   3.4779  222.680   5.1616 6.859299 6.223962 
1 1 1   12   16   16 o  201.374   2.8297  404.711   10.663  401.024   12.938  412.520   18.828  200.057   3.2337  202.690   4.6445 -2.633194 5.659352 
1 1 1   12   16   17 o  105.148   2.5527  112.159   4.8929  114.061   5.8512  107.737   8.9224  106.711   2.7416  103.586   4.3068 3.125870 5.105368 
1 1 1   12   16   18 o   48.796   3.0164   25.220   2.4687   26.444   2.8476   21.515   4.9532   51.374   2.7714   46.218   5.3586 5.156116 6.032794 
1 1 1   12   16   19 o   63.407   2.7850   41.916   2.9939   43.406   3.4563   37.437   5.9921   65.823   2.6254   60.990   4.9123 4.832920 5.569922 
1 1 1   12   16   20 o   47.466   3.5139   22.581   3.2985   21.990   4.3272   23.400   5.0962   46.750   4.6280   48.181   5.2887 -1.430313 7.027710 
1 1 1   12   16   21 o  120.357   3.9087  141.930   8.2963  137.228   9.6022  155.777   16.478  116.815   4.1100  123.899   6.6497 -7.083817 7.817322 
1 1 1   12   16   22 o  129.461   3.8257  162.926   8.8563  155.354   10.305  184.315   17.321  124.229   4.1477  134.692   6.4297 -10.46262 7.651444 
1 1 1   12   16   23 o   90.612   3.8631   74.494   5.9523   67.667   6.6923  100.342   13.022   81.967   4.0823   99.256   6.5597 -17.28937 7.726291 
1 1 1   12   16   24 o  123.548   4.3874  153.056   10.739  137.248   14.060  175.194   16.638  116.074   6.0564  131.023   6.3494 -14.94886 8.774705 
1 1 1   12   16   25 o   53.757   4.0681   29.906   4.2325   27.431   6.7413   31.517   5.4379   51.751   6.5132   55.763   4.8760 -4.011726 8.136128 
1 1 1   12   16   26 o   63.088   3.6986   38.957   4.5495   47.481   7.5302   34.056   5.7092   68.258   5.5160   57.918   4.9287 10.34007 7.397171 
1 1 1   12   16   27 o   14.966   4.6927  -2.9142   2.7881   1.6542   4.6931  -5.4061   3.4661   19.063   7.7781   10.869   5.2523 8.194350 9.385385 
1 1 1   12   16   28 o   91.114   3.8174   83.096   6.2738   80.893   7.3764   88.855   11.929   89.377   4.1265   92.851   6.4236 -3.473518 7.634844 
1 1 1   12   16   29 o   34.355   5.5275   12.588   3.6536   14.398   5.8260   11.415   4.6906   36.265   8.2208   32.444   7.3912 3.820293 11.05497 
1 1 1   12   16   30 o   71.389   3.5114   52.419   4.8031   53.331   6.0230   50.827   7.9606   72.476   4.1552   70.301   5.6618 2.174377 7.022896 
1 1 1   12   16   31 o   51.699   3.8672   28.517   3.7393   30.874   4.6650   24.281   6.2537   55.090   4.2340   48.309   6.4727 6.780998 7.734501 
1 1 1   12   16   32 o   42.619   4.4995   19.479   3.5220   20.024   4.3702   18.468   5.9488   44.126   4.9519   41.113   7.5140 3.013073 8.999022 
1 1 1   12   16   33 o   58.969   3.9201   36.314   4.4919   36.994   5.7521   35.250   7.1912   59.957   4.7969   57.980   6.2014 1.977570 7.840139 
1 1 1   12   16   34 o   66.260   3.8008   46.297   4.7990   47.864   6.0142   43.550   7.9622   68.252   4.4059   64.268   6.1945 3.983482 7.601546 
1 1 1   12   16   35 o   22.651   5.7445   5.0012   3.2132   5.9990   5.3603   4.4416   4.0144   24.163   8.6835   21.139   7.5228 3.023380 11.48895 
1 1 1   12   16   36 o   29.228   5.2284   9.6355   3.0477   9.2108   4.0978   10.161   4.5593   28.582   7.1736   29.875   7.6083 -1.293200 10.45685 
1 1 1   12   16   37 o   13.532   4.2914  -1.1357   2.4199  -0.4708   3.4689  -1.7660   3.3773   14.205   6.2646   12.859   5.8666 1.346381 8.582709 
1 1 1   12   16   38 o   20.803   5.5788   4.1852   3.1108   4.4215   3.8354   3.7309   5.3180   20.599   7.3510   21.007   8.3939 -0.4075642 11.15769 
1 1 1   12   16   39 o   17.912   5.4767   0.7157   3.3037   2.4315   6.0891   0.0000   3.9329   20.435   8.6407   15.388   6.7315 5.046276 10.95332 
1 1 1   12   16   40 o   45.120   7.1861   23.157   6.4847   23.157   6.4847  ?   ?    45.120   7.1861  ?   ?       ?      ? 
1 1 1   12   16   41 o   17.212   5.2246   1.1600   3.1962   1.0203   4.1960   1.3530   4.9330   16.565   7.0944   17.858   7.6716 -1.292551 10.44914 
1 1 1   12   16   42 o   22.326   5.2002   5.5483   3.3778  -2.3673   5.5969   10.083   4.2363   15.891   7.3690   28.760   7.3394 -12.86946 10.40044 
1 1 1   12   16   43 o   37.716   6.1591   18.002   4.5105   21.832   7.0793   15.384   5.8520   40.941   8.8946   34.491   8.5220 6.450756 12.31818 
1 1 1   12   16   44 o   12.651   3.9515  -0.7863   2.0881  -3.3054   3.0687   1.3857   2.8494   10.687   5.1107   14.616   6.0282 -3.928964 7.903018 
1 1 1   12   16   45 o   36.873   5.6784   15.604   4.1876   15.604   4.1876  ?   ?    36.873   5.6784  ?   ?       ?      ? 
1 1 1   12   16   46 o   16.133   4.4783   2.2365   2.2375   0.2228   3.1693   4.2374   3.1592   13.528   5.9741   18.738   6.6731 -5.210759 8.956583 
1 1 1   12   16   47 o   14.746   4.5058   1.0617   2.3418   0.7011   2.9194   1.7124   3.9218   13.548   5.8620   15.943   6.8444 -2.395615 9.011625 
1 1 1   12   16   48 o   16.917   5.2267   2.3417   3.3288   2.7427   4.9715   2.0159   4.4819   17.408   7.5920   16.427   7.1859 0.9808846 10.45350 
1 1 1   12   17    0 o  146.827   3.0400  216.410   12.601  216.410   12.601  216.410   12.601  146.827   4.2992  146.827   4.2992 -0.000000 0.000000 
1 1 1   12   17    1 o  239.042   3.7178  573.627   17.770  589.617   25.183  557.769   25.078  242.371   5.1951  235.713   5.3197 6.657654 7.435618 
1 1 1   12   17    2 o  147.970   3.0444  219.433   9.0069  212.130   12.619  227.018   12.860  145.458   4.3377  150.482   4.2729 -5.023651 6.088756 
1 1 1   12   17    3 o  183.260   3.2431  336.794   11.886  331.208   16.726  342.491   16.893  181.724   4.6021  184.797   4.5707 -3.073059 6.486194 
1 1 1   12   17    4 f  191.339   3.3199  367.324   12.697  351.358   17.904  383.479   18.009  187.144   4.7834  195.535   4.6051 -8.390350 6.639855 
1 1 1   12   17    5 o  188.706   3.2991  357.232   12.450  360.580   17.569  353.854   17.646  189.598   4.6332  187.814   4.6977 1.784744 6.598160 
1 1 1   12   17    6 o  102.195   2.9104  104.498   5.9374   95.841   8.2191  113.946   8.5864   97.772   4.2032  106.619   4.0267 -8.847214 5.820752 
1 1 1   12   17    7 o  293.622   4.1851  867.168   24.554  910.489   34.748  823.962   34.702  300.988   5.7723  286.255   6.0613 14.73248 8.370135 
1 1 1   12   17    8 o   25.054   4.8830   6.3713   2.5447   4.9566   3.4208   8.1241   3.8077   22.258   6.9411   27.850   6.8699 -5.592014 9.765931 
1 1 1   12   17    9 o  224.786   3.6037  507.361   16.201  501.011   22.856  513.773   22.967  223.369   5.1163  226.203   5.0766 -2.834366 7.207478 
1 1 1   12   17   10 f  112.939   2.9128  127.874   6.5782  126.494   9.1988  129.318   9.4109  112.317   4.0950  113.560   4.1436 -1.243301 5.825660 
1 1 1   12   17   11 o  235.329   4.5209  561.268   20.053  568.885   24.646  546.350   34.493  237.981   5.1782  232.677   7.4122 5.304062 9.041803 
1 1 1   12   17   12 o  105.275   3.5886  111.813   7.2293  109.610   12.073  113.046   9.0266  104.393   5.7824  106.157   4.2515 -1.763863 7.177180 
1 1 1   12   17   13 o  207.762   3.1691  433.068   12.873  432.582   16.544  433.815   20.494  207.692   3.9829  207.832   4.9304 -0.1397247 6.338136 
1 1 1   12   17   14 o   72.956   2.6373   52.180   3.6982   49.329   4.5753   57.553   6.2811   70.166   3.2603   75.745   4.1462 -5.578400 5.274508 
1 1 1   12   17   15 o  194.688   3.0671  379.570   11.650  376.512   14.890  384.397   18.707  193.757   3.8426  195.620   4.7816 -1.862534 6.134212 
1 1 1   12   17   16 o  205.915   2.9861  426.837   11.493  428.858   13.980  422.621   20.189  206.819   3.3797  205.010   4.9239 1.808975 5.972246 
1 1 1   12   17   17 o   31.165   3.7789   9.6507   1.9806   9.3505   2.2720   10.601   4.0424   30.525   3.7216   31.806   6.5779 -1.281345 7.557711 
1 1 1   12   17   18 o  152.089   2.6965  234.854   7.5316  239.052   9.0591  225.458   13.554  154.436   2.9330  149.743   4.5256 4.692551 5.392914 
1 1 1   12   17   19 o   92.476   2.4502   84.662   4.1353   83.047   4.9052   88.630   7.6888   91.035   2.6941   93.917   4.0934 -2.882240 4.900427 
1 1 1   12   17   20 o   49.490   5.3284   24.056   2.5691   23.849   2.6586   26.978   9.9892   48.775   2.7253   50.206   10.302 -1.431515 10.65680 
1 1 1   12   17   21 o  173.211   3.8942  288.279   12.454  266.198   14.737  343.438   23.292  162.515   4.5341  183.908   6.3326 -21.39359 7.788440 
1 1 1   12   17   22 o  102.470   3.7152   98.617   6.7904   90.387   7.8360  123.431   13.606   94.728   4.1360  110.211   6.1727 -15.48258 7.430304 
1 1 1   12   17   23 o   96.421   3.9580   93.090   6.6682   91.698   7.7135   97.205   13.266   95.371   4.0440   97.472   6.8050 -2.101204 7.915925 
1 1 1   12   17   24 o   32.889   5.1796   11.406   3.2614   12.314   5.2254   10.826   4.1742   33.862   7.8603   31.916   6.7475 1.946041 10.35920 
1 1 1   12   17   25 o   46.523   4.1272   21.414   3.7462   25.187   6.1711   19.213   4.7143   49.603   6.2205   43.443   5.4259 6.159939 8.254385 
1 1 1   12   17   26 o   27.597   5.6311   8.2297   3.1800   7.2725   5.6225   8.6800   3.8559   26.752   8.9394   28.441   6.8503 -1.688507 11.26225 
1 1 1   12   17   27 o   18.912   4.7467   3.1839   2.2473   2.6521   3.0092   3.8544   3.3791   17.719   6.4924   20.105   6.9263 -2.386559 9.493405 
1 1 1   12   17   28 o   44.518   3.4137   19.573   2.9787   15.037   3.8768   26.110   4.6540   38.376   5.0511   50.660   4.5934 -12.28381 6.827321 
1 1 1   12   17   29 o   26.514   4.9226   7.2868   2.6018   6.0630   3.3102   9.2647   4.2084   23.810   6.6811   29.218   7.2314 -5.408274 9.845281 
1 1 1   12   17   30 o   47.932   3.7854   23.450   3.5073   23.047   4.4116   24.143   5.7822   47.531   4.6408   48.333   5.9817 -0.8022346 7.570831 
1 1 1   12   17   31 o   30.634   4.9224   10.275   2.9222   10.586   3.8425   9.8482   4.5004   31.353   6.3495   29.914   7.5236 1.438694 9.844840 
1 1 1   12   17   32 o   41.292   4.3694   17.673   3.4838   14.315   4.5963   22.208   5.3410   36.400   6.5523   46.184   5.7823 -9.783215 8.738892 
1 1 1   12   17   33 o   42.845   4.3134   20.250   3.4175   22.887   4.4279   16.365   5.3748   47.124   4.6982   38.566   7.2352 8.557808 8.626790 
1 1 1   12   17   34 o   34.725   4.9482   13.873   3.3225   17.896   4.4583   8.8477   4.9828   41.438   5.3795   28.013   8.3066 13.42474 9.896438 
1 1 1   12   17   35 o   50.928   4.0807   27.413   3.9730   27.462   4.9566   27.325   6.6448   51.402   4.8215   50.454   6.5850 0.9479675 8.161413 
1 1 1   12   17   36 o   21.747   5.5675   3.1627   3.4637   9.0085   5.2971  -1.2037   4.5780   27.801   8.6309   15.693   7.0353 12.10837 11.13497 
1 1 1   12   17   37 o   18.777   5.4864   1.6177   3.6099  -4.3605   6.3393   4.4865   4.3915   16.407   7.6873   21.148   7.8300 -4.741329 10.97289 
1 1 1   12   17   38 o   25.996   8.9330   7.9273   5.6177   7.9273   5.6177  ?   ?    25.996   8.9330  ?   ?       ?      ? 
1 1 1   12   17   39 o   60.019   6.6881   40.308   8.0282   40.308   8.0282  ?   ?    60.019   6.6881  ?   ?       ?      ? 
1 1 1   12   17   40 o   19.937   7.1045   4.2552   3.5814   4.2552   3.5814  ?   ?    19.937   7.1045  ?   ?       ?      ? 
1 1 1   12   17   41 o   32.166   5.0055   11.754   3.1081   8.9013   3.9822   16.200   4.9715   27.182   7.2066   37.149   6.9488 -9.967331 10.01104 
1 1 1   12   17   42 o   17.110   5.2906   0.8517   3.3986   1.6299   5.2234   0.2804   4.4756   18.141   7.8452   16.079   7.1003 2.062010 10.58118 
1 1 1   12   17   43 o   15.897   5.0599  -0.4083   2.9476   1.6699   5.8147  -1.1270   3.4196   18.702   8.1829   13.091   5.9541 5.610375 10.11989 
1 1 1   12   17   44 o   29.167   6.4709   10.315   3.6752   10.315   3.6752  ?   ?    29.167   6.4709  ?   ?       ?      ? 
1 1 1   12   17   45 o   14.167   6.0629   0.8434   3.0606   0.8434   3.0606  ?   ?    14.167   6.0629  ?   ?       ?      ? 
1 1 1   12   17   46 o   16.683   4.6603   2.9064   2.2921   3.2646   3.3508   2.5914   3.1421   17.215   6.7260   16.150   6.4525 1.064800 9.320631 
1 1 1   12   17   47 o   18.739   5.0394   4.2849   2.5890   4.4255   3.3191   4.0665   4.1375   18.872   6.8279   18.606   7.4135 0.2663612 10.07870 
1 1 1   12   18    0 o  174.881   3.2317  306.933   15.961  306.933   15.961  306.933   15.961  174.881   4.5703  174.881   4.5703 -0.000000 0.000000 
1 1 1   12   18    1 o  155.142   3.0820  241.399   9.5619  237.791   13.543  244.985   13.502  153.982   4.3976  156.302   4.3193 -2.319977 6.163991 
1 1 1   12   18    2 o  374.694   5.0453  1415.05   37.792  1365.95   53.406  1464.29   53.488  368.134   7.2536  381.253   7.0147 -13.11871 10.09062 
1 1 1   12   18    3 o   80.793   2.9263   65.544   4.7213   68.477   6.6052   62.481   6.7509   82.650   3.9959   78.936   4.2762 3.714790 5.852607 
1 1 1   12   18    4 o   39.497   3.7962   15.590   2.9812   13.372   4.0737   18.147   4.3745   36.480   5.5835   42.513   5.1449 -6.032589 7.592470 
1 1 1   12   18    5 f  229.261   3.6082  527.784   16.543  536.653   23.390  518.908   23.400  231.196   5.0585  227.326   5.1467 3.870438 7.216452 
1 1 1   12   18    6 o  392.194   5.2764  1551.80   41.384  1527.66   58.490  1576.00   58.562  389.115   7.5158  395.273   7.4078 -6.158600 10.55287 
1 1 1   12   18    7 o   81.453   3.0185   66.562   4.9131   67.114   6.8246   65.968   7.0787   81.809   4.1711   81.097   4.3644 0.7118454 6.037007 
1 1 1   12   18    8 o  228.315   3.6197  523.549   16.524  507.207   23.301  540.081   23.436  224.719   5.1845  231.912   5.0528 -7.193604 7.239469 
1 1 1   12   18    9 o  106.791   2.9539  114.376   6.3024  114.338   8.7162  114.418   9.1237  106.780   4.0814  106.803   4.2713 -0.2311707E-01 5.907736 
1 1 1   12   18   10 o  122.158   2.9696  149.656   7.2513  148.969   10.080  150.393   10.439  121.873   4.1354  122.442   4.2629 -0.5696411 5.939206 
1 1 1   12   18   11 o  113.238   2.9397  128.643   6.6566  130.517   9.3808  126.742   9.4473  114.073   4.1118  112.404   4.2024 1.669136 5.879333 
1 1 1   12   18   12 o  126.206   3.5466  158.758   8.5519  155.869   10.581  164.199   14.522  124.644   4.2446  127.767   5.6831 -3.122971 7.093201 
1 1 1   12   18   13 o  204.733   4.2236  419.779   16.382  428.870   28.234  415.166   20.114  206.180   6.8469  203.286   4.9472 2.893799 8.447206 
1 1 1   12   18   14 o   65.565   2.8308   44.242   3.3057   45.670   3.9100   40.664   6.1894   67.520   2.8955   63.610   4.8651 3.910198 5.661528 
1 1 1   12   18   15 o  117.513   2.6331  137.840   5.9714  135.875   7.4911  141.265   9.8897  116.420   3.2173  118.606   4.1691 -2.186203 5.266136 
1 1 1   12   18   16 o  112.198   2.4712  125.852   5.1207  125.167   6.1490  127.402   9.2495  111.769   2.7508  112.627   4.1062 -0.8582611 4.942477 
1 1 1   12   18   17 o  123.008   2.6296  156.076   5.9084  162.798   7.1281  141.319   10.562  127.457   2.7963  118.560   4.4542 8.897835 5.259204 
1 1 1   12   18   18 o  153.804   3.7165  245.549   8.5430  249.315   9.4063  227.810   20.414  157.691   2.9825  149.916   6.8084 7.774994 7.432978 
1 1 1   12   18   19 o   85.360   3.4961   70.233   4.1345   69.030   4.4404   78.073   11.336   82.983   2.6755   87.737   6.4601 -4.753784 6.992235 
1 1 1   12   18   20 o  113.079   3.4959  133.896   5.6673  136.124   6.1821  122.163   14.186  116.514   2.6530  109.644   6.4690 6.869789 6.991865 
1 1 1   12   18   21 o  103.285   3.8708  105.008   7.0325  101.807   8.1337  114.487   13.997  100.550   4.0446  106.020   6.6009 -5.469757 7.741529 
1 1 1   12   18   22 o  114.832   3.7415  128.394   7.7453  121.916   9.0528  146.088   14.961  109.953   4.1167  119.710   6.2489 -9.757042 7.483054 
1 1 1   12   18   23 o   52.749   6.3612   31.589   6.0620   36.630   7.6487   23.074   9.9410   59.842   6.3907   45.655   11.001 14.18713 12.72233 
1 1 1   12   18   24 o  139.826   3.7799  198.704   10.035  199.499   17.125  198.289   12.384  139.664   6.1307  139.989   4.4232 -0.3244171 7.559762 
1 1 1   12   18   25 f  134.172   3.7664  185.149   9.5177  178.684   16.333  188.474   11.712  131.929   6.1901  136.415   4.2926 -4.486954 7.532877 
1 1 1   12   18   26 o   92.787   2.8787   86.986   5.3184   76.248   7.3592   98.724   7.6947   86.756   4.2413   98.818   3.8933 -12.06223 5.757340 
1 1 1   12   18   27 o   26.470   6.1570   5.9702   2.8542   5.4217   3.0704   9.4583   7.7431   22.612   6.4636   30.329   10.481 -7.717737 12.31402 
1 1 1   12   18   28 o   60.985   3.1969   37.816   3.8964   37.085   5.3878   38.618   5.6416   60.382   4.4614   61.589   4.5800 -1.207829 6.393803 
1 1 1   12   18   29 o   89.681   3.4725   83.244   5.9081   85.711   7.3498   78.739   9.9321   91.909   3.9984   87.452   5.6786 4.457283 6.945048 
1 1 1   12   18   30 o   57.246   3.7658   35.090   4.0655   38.884   5.1576   28.865   6.6068   61.811   4.1720   52.681   6.2706 9.130409 7.531662 
1 1 1   12   18   31 o   39.195   4.0681   15.828   3.1254   15.243   4.0084   16.735   4.9915   38.414   5.2173   39.976   6.2432 -1.561413 8.136243 
1 1 1   12   18   32 o  108.647   3.6067  123.557   7.4695  127.340   9.3512  116.889   12.415  111.558   4.1912  105.736   5.8709 5.822838 7.213412 
1 1 1   12   18   33 o   26.328   5.8282   7.8235   3.4226   5.8947   5.7435   8.8856   4.2620   24.453   8.9685   28.203   7.4455 -3.750084 11.65635 
1 1 1   12   18   34 o   44.068   5.3507   22.112   4.3992   18.989   7.0076   24.143   5.6516   40.370   8.9175   47.767   5.9158 -7.396339 10.70138 
1 1 1   12   18   35 o   37.893   5.3944   15.429   3.8521   20.349   6.3872   12.616   4.8291   42.402   7.8258   33.385   7.4268 9.016472 10.78888 
1 1 1   12   18   36 o   13.263   4.2929  -1.9192   2.5101  -1.2052   3.9433  -2.4056   3.2546   14.461   6.5045   12.065   5.6043 2.395506 8.585828 
1 1 1   12   18   37 o   61.633   4.7401   39.932   5.8429   39.932   5.8429  ?   ?    61.633   4.7401  ?   ?       ?      ? 
1 1 1   12   18   38 o   27.770   7.4195   9.0763   4.2006   9.0763   4.2006  ?   ?    27.770   7.4195  ?   ?       ?      ? 
1 1 1   12   18   39 o   25.932   5.7862   8.1789   3.3702   7.2173   5.2346   8.8597   4.4046   24.687   8.6095   27.177   7.7329 -2.490217 11.57242 
1 1 1   12   18   40 o   27.578   7.0924   9.0461   3.9333   9.0461   3.9333  ?   ?    27.578   7.0924  ?   ?       ?      ? 
1 1 1   12   18   41 o   22.988   8.8767   6.1531   5.8010   6.1531   5.8010  ?   ?    22.988   8.8767  ?   ?       ?      ? 
1 1 1   12   18   42 o   31.701   6.0787   12.304   3.8681   17.227   6.4675   9.5630   4.8265   36.097   8.9834   27.304   8.1914 8.792852 12.15735 
1 1 1   12   18   43 o   17.321   5.0181   2.3869   2.7027   1.8984   3.4241   3.1941   4.4016   16.074   6.6153   18.569   7.5474 -2.495674 10.03615 
1 1 1   12   18   44 o   29.941   6.5551   10.995   3.8176   10.995   3.8176  ?   ?    29.941   6.5551  ?   ?       ?      ? 
1 1 1   12   18   45 o   12.007   3.8627  -0.8483   2.0413  -1.1206   2.9112  -0.5850   2.8630   11.816   5.4134   12.199   5.5116 -0.3823919 7.725428 
1 1 1   12   18   46 o   25.186   5.2508   8.2933   2.8077   6.7086   3.6499   10.590   4.3944   22.488   7.1926   27.884   7.6517 -5.395874 10.50153 
1 1 1   12   18   47 o   23.304   6.0244   8.1440   3.5588   9.4863   5.9705   7.4043   4.4323   24.057   9.0829   22.551   7.9168 1.505369 12.04885 
1 1 1   12   19    0 f   65.494   3.1403   43.551   5.7629   43.551   5.7629   43.551   5.7629   65.494   4.4410   65.494   4.4410 -0.000000 0.000000 
1 1 1   12   19    1 o  305.792   5.3202  945.284   30.614  938.475   53.089  948.677   37.471  304.493   8.7176  307.090   6.1010 -2.596375 10.64048 
1 1 1   12   19    2 f  228.672   3.6354  525.140   16.625  516.370   23.466  533.976   23.557  226.749   5.1745  230.595   5.1078 -3.845871 7.270827 
1 1 1   12   19    3 o  262.466   3.9010  692.307   20.471  669.931   28.853  714.990   29.049  258.178   5.5877  266.753   5.4449 -8.575073 7.801916 
1 1 1   12   19    4 o   61.177   3.2993   37.536   4.0329   37.055   5.5661   38.067   5.8513   60.769   4.5797   61.585   4.7506 -0.8159790 6.598648 
1 1 1   12   19    5 o  112.276   2.8807  126.468   6.4653  122.994   9.1986  129.861   9.0890  110.745   4.1531  113.807   3.9932 -3.061714 5.761387 
1 1 1   12   19    6 o   75.956   3.1295   57.764   4.7457   53.156   6.5636   62.812   6.8698   72.784   4.5090   79.129   4.3409 -6.344421 6.258952 
1 1 1   12   19    7 o  204.419   3.4636  419.544   14.159  411.979   19.916  427.276   20.134  202.553   4.9163  206.285   4.8801 -3.732269 6.927161 
1 1 1   12   19    8 o  113.133   2.9741  128.317   6.7255  126.384   9.3286  130.410   9.7053  112.251   4.1553  114.016   4.2561 -1.765076 5.948158 
1 1 1   12   19    9 o  149.040   3.0549  223.091   9.0914  237.871   12.866  208.351   12.848  153.991   4.1776  144.088   4.4585 9.902542 6.109832 
1 1 1   12   19   10 o  101.511   2.7383  102.529   5.4352   99.677   6.9435  107.043   8.7341   99.729   3.4812  103.294   4.2278 -3.565575 5.476574 
1 1 1   12   19   11 o  269.252   3.6729  728.289   19.378  726.859   25.009  730.437   30.655  269.057   4.6476  269.447   5.6886 -0.3898010 7.345724 
1 1 1   12   19   12 o  162.274   3.8208  267.430   11.724  272.926   14.484  256.981   19.969  164.879   4.3922  159.668   6.2533 5.211411 7.641681 
1 1 1   12   19   13 o  167.692   3.2166  282.641   10.783  285.986   15.076  279.137   15.429  168.722   4.4676  166.661   4.6288 2.060608 6.433157 
1 1 1   12   19   14 o   18.813   4.7585   3.0742   2.2843   3.9416   2.8756   1.5906   3.7607   19.964   6.3841   17.663   7.0582 2.301136 9.517093 
1 1 1   12   19   15 o  169.157   2.9257  286.702   9.6936  283.859   12.475  291.034   15.399  168.176   3.7090  170.138   4.5256 -1.961990 5.851302 
1 1 1   12   19   16 o   36.300   5.7933   16.463   2.8632   17.443   3.0372   8.6386   8.5813   41.688   3.6428   30.911   10.999 10.77729 11.58656 
1 1 1   12   19   17 f  121.221   3.5483  148.602   6.3284  148.857   6.9162  147.287   15.687  121.857   2.8378  120.585   6.5046 1.272568 7.096684 
1 1 1   12   19   18 o   95.335   3.5778   92.362   4.8054   92.635   5.2036   90.781   12.525   96.122   2.7068   94.548   6.6239 1.574791 7.155613 
1 1 1   12   19   19 o   53.672   5.2386   35.338   3.1270   36.894   3.3261   23.492   9.1766   60.651   2.7420   46.692   10.112 13.95881 10.47711 
1 1 1   12   19   20 o   53.559   2.7599   29.714   2.5639   30.625   2.9882   27.170   4.9917   55.252   2.7041   51.866   4.8121 3.386856 5.519852 
1 1 1   12   19   21 o  116.809   2.3700  132.441   5.0589  125.966   5.9682  148.968   9.5344  112.035   2.6636  121.584   3.9209 -9.548737 4.740069 
1 1 1   12   19   22 o  115.744   4.7521  138.304   10.810  143.028   14.194  131.780   16.682  118.406   5.9937  113.082   7.3759 5.324547 9.504121 
1 1 1   12   19   23 f   22.725   5.5338   3.4719   2.9432   8.7115   5.5004   1.3697   3.4840   28.712   8.7711   16.738   6.7498 11.97415 11.06762 
1 1 1   12   19   24 o   61.616   4.1319   39.416   4.8164   37.040   8.1272   40.702   5.9795   59.918   6.7819   63.314   4.7221 -3.395439 8.263901 
1 1 1   12   19   25 o   65.724   3.1571   43.385   4.1017   41.132   5.3499   46.599   6.3886   63.729   4.1974   67.719   4.7170 -3.990612 6.314119 
1 1 1   12   19   26 o   85.204   3.9121   70.903   5.8717   67.313   6.7710   81.791   11.791   81.493   4.1544   88.915   6.6303 -7.421906 7.824291 
1 1 1   12   19   27 o   51.724   3.5906   26.318   3.5954   23.546   4.4633   31.443   6.0679   48.082   4.6413   55.365   5.4799 -7.283382 7.181280 
1 1 1   12   19   28 o   23.013   4.7745   5.6137   2.3829   6.8995   3.3268   4.2591   3.4147   25.309   6.5307   20.716   6.9666 4.593304 9.548983 
1 1 1   12   19   29 o  139.955   4.2810  203.252   11.954  187.771   16.919  218.686   16.893  134.429   6.2929  145.481   5.8059 -11.05244 8.562079 
1 1 1   12   19   30 o   91.810   4.0119   87.852   7.3092   75.510   10.318  100.284   10.356   85.070   6.0644   98.549   5.2541 -13.47914 8.023858 
1 1 1   12   19   31 o   71.600   4.3982   54.099   6.2486   50.409   9.2141   57.242   8.5025   69.074   6.6697   74.126   5.7352 -5.051308 8.796473 
1 1 1   12   19   32 o   37.427   6.3444   16.002   4.5352   16.467   7.6570   15.751   5.6287   37.305   10.040   37.549   7.7592 -0.2437744 12.68885 
1 1 1   12   19   33 o   51.552   3.9389   27.808   4.0194   27.458   5.3078   28.279   6.1544   51.338   5.1694   51.766   5.9444 -0.4280128 7.877773 
1 1 1   12   19   34 o   27.098   5.4607   8.3473   3.1418   6.7793   4.4977   9.8414   4.3906   24.731   7.9919   29.466   7.4436 -4.735102 10.92145 
1 1 1   12   19   35 o   58.451   3.8162   35.985   4.3917   35.238   5.7097   37.067   6.8723   57.980   4.9239   58.922   5.8317 -0.9424248 7.632374 
1 1 1   12   19   36 o   54.905   3.9391   32.441   4.2349   33.424   5.5236   31.040   6.5962   56.321   4.9037   53.489   6.1660 2.832283 7.878138 
1 1 1   12   19   37 o   16.997   6.8318   2.0168   3.5526   2.0168   3.5526  ?   ?    16.997   6.8318  ?   ?       ?      ? 
1 1 1   12   19   38 o   35.394   8.8333   15.627   6.2399   15.627   6.2399  ?   ?    35.394   8.8333  ?   ?       ?      ? 
1 1 1   12   19   39 o   20.280   5.4783   4.0975   3.0939   3.7401   4.2332   4.5072   4.5330   19.683   7.5865   20.878   7.9050 -1.195290 10.95650 
1 1 1   12   19   40 o   17.869   5.6168   0.4649   3.8168   0.2871   4.6497   0.8323   6.6830   16.462   7.2574   19.277   8.5746 -2.814386 11.23358 
1 1 1   12   19   41 o   59.312   7.0963   41.384   8.4179   41.384   8.4179  ?   ?    59.312   7.0963  ?   ?       ?      ? 
1 1 1   12   19   42 o   21.746   8.7499   5.1894   5.8362   5.1894   5.8362  ?   ?    21.746   8.7499  ?   ?       ?      ? 
1 1 1   12   19   43 o   10.669   5.0505  -2.6285   2.8873  -2.6285   2.8873  ?   ?    10.669   5.0505  ?   ?       ?      ? 
1 1 1   12   19   44 o   16.278   4.6725   1.7015   2.4548  -0.2342   3.2685   4.2061   3.7180   13.409   5.9796   19.147   7.1815 -5.738270 9.345048 
1 1 1   12   19   45 o   12.939   4.0724  -0.0990   2.1479   0.6974   3.0310  -0.9024   3.0441   13.701   5.9513   12.176   5.5606 1.524566 8.144799 
1 1 1   12   19   46 o   16.199   4.4705   2.3170   2.1685   4.5298   3.2823   0.6031   2.8886   19.042   6.7998   13.355   5.8056 5.686615 8.941074 
1 1 1   12   20    0 o   53.781   3.2467   29.603   4.8697   29.603   4.8697   29.603   4.8697   53.781   4.5916   53.781   4.5916 -0.000000 0.000000 
1 1 1   12   20    1 o  202.387   3.4465  411.303   13.950  416.441   19.711  406.148   19.744  203.660   4.8393  201.115   4.9087 2.544281 6.893061 
1 1 1   12   20    2 o   60.780   3.2991   37.212   3.9752   31.237   5.5680   43.423   5.6772   55.770   4.9919   65.790   4.3146 -10.02003 6.598140 
1 1 1   12   20    3 o  108.164   2.9445  117.320   6.3688  115.928   8.9119  118.773   9.1049  107.509   4.1447  108.818   4.1836 -1.308281 5.889032 
1 1 1   12   20    4 o   42.254   3.9230   18.230   3.2630   20.832   4.4767   15.281   4.7660   45.546   4.9145   38.963   6.1161 6.582748 7.845951 
1 1 1   12   20    5 f  100.301   3.0170  101.434   6.0216  109.890   8.3661   92.344   8.6738  104.680   3.9960   95.922   4.5213 8.758080 6.034078 
1 1 1   12   20    6 o   76.076   3.0645   57.926   4.6538   55.876   6.3482   60.308   6.8423   74.629   4.2532   77.523   4.4131 -2.893890 6.129020 
1 1 1   12   20    7 o   57.570   3.3518   33.275   3.8583   34.306   5.4859   32.266   5.4275   58.455   4.6924   56.685   4.7874 1.769547 6.703546 
1 1 1   12   20    8 o   93.832   2.9752   88.337   5.5829   89.804   7.8996   86.873   7.8912   94.613   4.1747   93.052   4.2402 1.561363 5.950438 
1 1 1   12   20    9 o  201.234   3.1225  405.076   12.316  399.580   15.857  413.433   19.553  199.591   3.9723  202.876   4.8189 -3.285095 6.245083 
1 1 1   12   20   10 o  228.688   3.3025  528.844   14.740  542.107   19.015  508.877   23.331  232.425   4.0906  224.951   5.1858 7.474503 6.604996 
1 1 1   12   20   11 f  118.602   2.9703  141.239   7.0457  141.169   9.9553  141.309   9.9728  118.573   4.1980  118.631   4.2033 -0.5812836E-01 5.940614 
1 1 1   12   20   12 o  103.668   3.3406  109.304   6.1239  110.759   7.1770  105.411   11.744  105.088   3.4147  102.247   5.7427 2.840958 6.681285 
1 1 1   12   20   13 o   44.030   4.1989   19.192   3.6261   17.787   4.6255   21.432   5.8408   42.008   5.5055   46.053   6.3414 -4.044994 8.397844 
1 1 1   12   20   14 o   84.535   4.0246   74.507   5.3225   76.067   5.9443   68.196   11.954   87.079   3.4132   81.991   7.2898 5.087410 8.049260 
1 1 1   12   20   15 o   26.442   6.2062   4.1034   2.7272   3.0347   2.8981   12.371   8.0610   18.349   6.4054   34.536   10.632 -16.18673 12.41250 
1 1 1   12   20   16 o   76.432   4.2411   60.499   5.5581   61.904   6.4307   56.350   11.051   78.465   4.0978   74.400   7.4267 4.064270 8.482175 
1 1 1   12   20   17 o   61.781   4.8214   44.389   4.1059   47.051   4.5039   31.293   9.9900   68.456   3.2896   55.106   9.0643 13.34982 9.642823 
1 1 1   12   20   18 o   78.496   4.3761   72.968   4.4172   77.006   4.7815   49.460   11.538   87.622   2.7285   69.370   8.3161 18.25152 8.752227 
1 1 1   12   20   19 o   42.761   2.8604   17.779   2.1439   17.129   2.4708   19.759   4.3126   41.305   2.9909   44.216   4.8767 -2.911453 5.720834 
1 1 1   12   20   20 o   78.594   2.5687   61.018   3.8130   58.755   4.6395   65.729   6.6933   76.471   3.0335   80.717   4.1461 -4.246277 5.137360 
1 1 1   12   20   21 o  185.825   3.7756  339.816   11.612  331.444   13.077  371.025   25.249  181.389   3.6047  190.260   6.6353 -8.870941 7.551259 
1 1 1   12   20   22 o   16.273   4.9320   0.3400   2.6737  -3.1271   5.4826   1.4218   3.0626   16.529   7.5235   16.017   6.3794 0.5124588 9.864067 
1 1 1   12   20   23 o   69.733   3.8653   48.958   5.0990   51.725   8.8727   47.593   6.2307   70.967   6.2513   68.499   4.5480 2.467285 7.730646 
1 1 1   12   20   24 o   10.427   3.4841  -3.1057   1.9185  -2.3660   2.6688  -3.8967   2.7599   10.866   5.0578   9.9875   4.7932 0.8780441 6.968231 
1 1 1   12   20   25 o   98.401   2.9749   97.285   5.8242   85.166   7.8551  112.083   8.6799   91.630   4.2863  105.172   4.1265 -13.54218 5.949847 
1 1 1   12   20   26 o   95.087   3.5257   91.517   6.4861   95.579   10.710   89.165   8.1508   96.502   5.5492   93.672   4.3507 2.829964 7.051390 
1 1 1   12   20   27 o   77.913   3.6553   64.077   5.4245   54.936   8.7642   69.753   6.9063   72.949   6.0070   82.877   4.1666 -9.927307 7.310606 
1 1 1   12   20   28 o   32.886   4.8019   11.431   3.0106   13.144   4.7631   10.291   3.8851   34.855   7.0791   30.917   6.4899 3.938679 9.603769 
1 1 1   12   20   29 o   33.036   5.2563   12.045   3.3914   11.152   4.8773   12.882   4.7188   31.723   7.7443   34.350   7.1092 -2.627392 10.51261 
1 1 1   12   20   30 o   71.125   3.5852   53.120   4.9083   56.057   6.2658   48.456   7.8964   74.050   4.2308   68.200   5.7892 5.849693 7.170359 
1 1 1   12   20   31 o   15.492   4.6439   0.4790   2.4961   0.3069   3.6329   0.6330   3.4354   15.502   6.6189   15.482   6.5156 0.1993656E-01 9.287764 
1 1 1   12   20   32 o   17.888   4.4097   1.1073   2.5111  -4.6415   3.6114   6.4884   3.4940   11.514   5.5154   24.263   6.8821 -12.74889 8.819470 
1 1 1   12   20   33 o   22.771   5.5408   5.4851   3.0613   5.9628   4.1210   4.8969   4.5729   23.395   7.6532   22.146   8.0142 1.249018 11.08152 
1 1 1   12   20   34 o   58.204   3.7825   33.872   4.2762   28.235   5.3274   44.081   7.1699   51.863   5.1360   64.544   5.5543 -12.68092 7.564967 
1 1 1   12   20   35 o   17.672   5.1211   1.8379   2.8923   1.1478   4.0004   2.5937   4.1865   16.737   7.0368   18.606   7.4422 -1.869001 10.24224 
1 1 1   12   20   36 o   27.017   7.6784   8.5588   4.3452   8.5588   4.3452  ?   ?    27.017   7.6784  ?   ?       ?      ? 
1 1 1   12   20   37 f   39.058   6.0719   16.724   4.7431   16.724   4.7431  ?   ?    39.058   6.0719  ?   ?       ?      ? 
1 1 1   12   20   38 o   30.668   5.3417   10.715   3.2804   7.5803   4.2525   15.323   5.1552   25.214   7.7142   36.122   7.3908 -10.90825 10.68331 
1 1 1   12   20   39 o   20.698   5.8438   2.9106   3.0010   1.7168   3.3403   7.9085   6.8347   16.047   6.5571   25.349   9.6748 -9.302481 11.68750 
1 1 1   12   20   40 o   29.045   10.345   0.0000   0.0000  ?   ?    12.049   7.5927  ?   ?    29.045   10.345      ?      ? 
1 1 1   12   20   41 o   20.800   6.2721   3.4209   4.5358   2.6042   5.9086   4.5927   7.0779   19.592   8.4055   22.008   9.3115 -2.416771 12.54416 
1 1 1   12   20   42 o   18.611   7.0667   3.7309   3.6309   3.7309   3.6309  ?   ?    18.611   7.0667  ?   ?       ?      ? 
1 1 1   12   20   43 o   17.813   6.9451   3.3511   3.5689   3.3511   3.5689  ?   ?    17.813   6.9451  ?   ?       ?      ? 
1 1 1   12   20   44 o   20.006   7.3497   5.0185   3.8586   5.0185   3.8586  ?   ?    20.006   7.3497  ?   ?       ?      ? 
1 1 1   12   20   45 o   33.717   5.3203   15.140   3.4819   15.571   4.6515   14.591   5.2512   35.023   6.8861   32.412   8.1121 2.610844 10.64069 
1 1 1   12   20   46 o   14.370   4.6771  -0.1966   2.4963   1.4665   5.5373  -0.6208   2.7967   16.910   7.6514   11.829   5.3814 5.080522 9.354287 
1 1 1   12   21    0 o   9.1217   4.4228  -1.9027   3.4651  -1.9027   3.4651  -1.9027   3.4651   9.1217   6.2548   9.1217   6.2548 -0.000000 0.000000 
1 1 1   12   21    1 o  126.870   3.0391  161.502   7.7114  161.754   10.883  161.248   10.929  126.971   4.2856  126.770   4.3104 0.2009506 6.078269 
1 1 1   12   21    2 f  127.015   3.6763  163.778   8.9084  156.465   14.872  167.870   11.125  124.682   5.9638  129.347   4.3005 -4.664528 7.352670 
1 1 1   12   21    3 o   80.930   3.0050   65.818   4.8561   68.626   6.7821   62.863   6.9564   82.713   4.0997   79.146   4.3946 3.567085 6.010046 
1 1 1   12   21    4 o  196.024   3.3923  385.971   13.291  368.596   18.731  403.593   18.863  191.564   4.8889  200.484   4.7043 -8.920746 6.784657 
1 1 1   12   21    5 o   98.045   3.0284   96.385   5.9314   90.047   8.2695  103.100   8.5123   94.722   4.3652  101.369   4.1987 -6.646767 6.056709 
1 1 1   12   21    6 f  202.051   3.3937  410.227   13.703  431.080   19.443  389.649   19.315  207.174   4.6925  196.928   4.9040 10.24643 6.787364 
1 1 1   12   21    7 o  120.538   2.9643  145.759   7.1437  151.283   10.218  140.477   9.9913  122.774   4.1613  118.302   4.2228 4.472374 5.928605 
1 1 1   12   21    8 o   52.349   3.2651   26.337   3.3432   21.308   4.2438   34.562   5.4278   46.051   4.6077   58.648   4.6274 -12.59740 6.530271 
1 1 1   12   21    9 o   52.731   3.2432   27.020   3.3586   23.129   4.2844   33.223   5.4093   47.977   4.4651   57.485   4.7050 -9.508160 6.486463 
1 1 1   12   21   10 o   52.408   3.6926   27.641   3.8675   29.187   5.5381   26.169   5.4035   53.844   5.1427   50.973   5.3003 2.870476 7.385210 
1 1 1   12   21   11 o   18.883   4.9259   2.8690   2.4370   3.2407   3.1208   2.2880   3.9015   18.997   6.6455   18.769   7.2731 0.2287312 9.851893 
1 1 1   12   21   12 o   95.058   3.6720   87.388   5.6732   84.914   6.3375   97.364   12.728   92.001   3.4443   98.115   6.4862 -6.114395 7.343938 
1 1 1   12   21   13 f  111.670   4.1512  125.316   9.2712  125.316   9.2712  ?   ?   111.670   4.1512  ?   ?       ?      ? 
1 1 1   12   21   14 o  184.530   4.2525  350.639   14.503  361.594   17.605  327.504   25.584  189.515   4.6447  179.545   7.1247 9.970016 8.504950 
1 1 1   12   21   15 o  159.206   3.6807  248.670   9.8734  242.700   11.198  269.515   20.926  155.431   3.6023  162.981   6.4198 -7.550461 7.361444 
1 1 1   12   21   16 f   67.852   3.8995   43.312   4.1736   41.419   4.6019   52.085   9.9058   64.197   3.5842   71.507   6.9265 -7.309456 7.798916 
1 1 1   12   21   17 o   81.970   2.9756   67.577   4.8729   65.407   6.7024   70.010   7.0972   80.584   4.1587   83.357   4.2571 -2.773323 5.951251 
1 1 1   12   21   18 o   34.741   5.0382   12.327   3.2195   14.231   5.6586   11.416   3.9150   36.500   7.9715   32.982   6.1636 3.517738 10.07648 
1 1 1   12   21   19 o   79.780   2.6118   63.462   3.9860   61.940   4.9331   66.324   6.7652   78.496   3.1423   81.064   4.1728 -2.568237 5.223588 
1 1 1   12   21   20 o   52.129   2.9387   28.322   2.7957   29.754   3.3796   25.218   4.9756   54.397   3.1064   49.861   4.9895 4.535797 5.877487 
1 1 1   12   21   21 o   85.477   3.8811   74.326   5.4244   74.253   6.1164   74.594   11.740   85.833   3.5630   85.122   6.8961 0.7112961 7.762157 
1 1 1   12   21   22 o   44.576   4.3610   20.386   3.7128   20.451   6.2503   20.351   4.6153   44.457   7.0296   44.696   5.1630 -0.2386932 8.721956 
1 1 1   12   21   23 o   59.222   3.8709   36.292   4.4619   33.634   7.0242   38.090   5.7771   57.219   6.1380   61.225   4.7179 -4.006420 7.741715 
1 1 1   12   21   24 o   32.325   5.3456   11.735   3.4665   7.9253   5.5275   14.204   4.4506   27.480   8.8576   37.169   5.9869 -9.689207 10.69111 
1 1 1   12   21   25 o   62.524   3.9441   41.540   4.7250   33.907   7.3902   46.817   6.1450   57.218   6.4579   67.830   4.5297 -10.61176 7.888142 
1 1 1   12   21   26 o   45.002   4.6415   21.562   4.0143   18.355   5.8632   24.392   5.5077   41.306   7.3618   48.698   5.6550 -7.391933 9.283015 
1 1 1   12   21   27 o   52.672   3.6119   27.583   3.7089   24.858   4.6625   32.279   6.1206   49.330   4.7259   56.015   5.4634 -6.685177 7.223735 
1 1 1   12   21   28 o   24.672   4.8747   5.0221   2.7742   0.9993   3.4748   12.095   4.6073   16.083   6.6472   33.261   7.1320 -17.17821 9.749420 
1 1 1   12   21   29 o   29.418   4.7449   9.9636   2.8190   12.737   3.6540   5.8853   4.4307   35.106   5.2043   23.730   7.9355 11.37586 9.489863 
1 1 1   12   21   30 o   28.818   4.9174   9.2498   2.7973   9.8251   3.7486   8.5269   4.2021   29.973   6.4385   27.663   7.4343 2.309601 9.834824 
1 1 1   12   21   31 o   65.080   3.5985   44.317   4.5234   45.543   5.7548   42.337   7.3173   66.594   4.3208   63.565   5.7557 3.029163 7.197041 
1 1 1   12   21   32 o   76.412   3.6059   60.366   5.4058   58.021   6.9440   63.973   8.6124   74.823   4.6403   78.001   5.5207 -3.177773 7.211788 
1 1 1   12   21   33 o   13.237   4.1507  -0.7957   2.2027  -0.0384   3.1060  -1.5619   3.1243   13.960   6.0436   12.513   5.6912 1.446937 8.301443 
1 1 1   12   21   34 o   18.190   5.0751   2.2348   2.7324   0.8698   3.5804   4.1387   4.2284   15.771   6.6451   20.609   7.6727 -4.837915 10.15023 
1 1 1   12   21   35 o   15.734   6.8391   0.1765   4.0079   0.1765   4.0079  ?   ?    15.734   6.8391  ?   ?       ?      ? 
1 1 1   12   21   36 o   50.890   5.0033   27.498   5.0923   27.498   5.0923  ?   ?    50.890   5.0033  ?   ?       ?      ? 
1 1 1   12   21   37 o   20.684   5.2614   4.0292   2.7918   2.1723   3.5665   6.9676   4.4865   17.076   6.8528   24.292   7.9854 -7.215881 10.52272 
1 1 1   12   21   38 o   24.784   5.8425   6.5089   3.2693   4.4040   3.9647   10.981   5.7788   20.310   7.4512   29.258   9.0010 -8.948038 11.68496 
1 1 1   12   21   39 o   45.885   6.2509   26.538   5.5675   17.439   7.5505   37.382   8.2421   35.353   10.146   56.417   7.3047 -21.06396 12.50172 
1 1 1   12   21   40 o   39.825   8.8846   0.0000   0.0000  ?   ?    20.676   6.8947  ?   ?    39.825   8.8846      ?      ? 
1 1 1   12   21   41 o   17.499   5.4364   0.6647   3.0354  -0.3025   3.4208   4.2465   6.5828   13.781   6.1321   21.218   8.9787 -7.437751 10.87290 
1 1 1   12   21   42 o   25.878   6.1051   6.8476   3.0986   4.7612   3.4420   15.764   7.1157   19.831   6.9751   31.924   10.022 -12.09343 12.21028 
1 1 1   12   21   43 o   34.935   5.5391   13.878   3.8702   13.878   3.8702  ?   ?    34.935   5.5391  ?   ?       ?      ? 
1 1 1   12   21   44 o   13.831   5.9878   0.7917   3.0490   0.7917   3.0490  ?   ?    13.831   5.9878  ?   ?       ?      ? 
1 1 1   12   21   45 o   16.318   7.1965   1.4681   4.5780   1.4681   4.5780  ?   ?    16.318   7.1965  ?   ?       ?      ? 
1 1 1   12   22    0 o  163.121   3.1767  267.263   14.632  267.263   14.632  267.263   14.632  163.121   4.4926  163.121   4.4926 -0.000000 0.000000 
1 1 1   12   22    1 o  139.575   3.0584  195.556   8.5365  198.595   12.178  192.620   11.969  140.640   4.3295  138.509   4.3208 2.130600 6.116710 
1 1 1   12   22    2 o  123.161   2.9719  152.317   7.3138  160.558   10.384  144.203   10.303  126.479   4.1049  119.843   4.2986 6.636154 5.943798 
1 1 1   12   22    3 o   29.286   5.1046   9.0626   3.0188   11.404   4.2398   6.6548   4.2993   33.030   6.6517   25.542   7.7449 7.488241 10.20923 
1 1 1   12   22    4 o   49.257   3.6094   24.312   3.5341   20.779   4.8449   28.328   5.1664   45.435   5.3317   53.079   4.8667 -7.643501 7.218875 
1 1 1   12   22    5 o   89.174   3.0258   80.026   5.3822   82.483   7.4196   77.298   7.8192   90.638   4.0930   87.710   4.4574 2.927834 6.051526 
1 1 1   12   22    6 o   92.080   2.7134   86.393   4.8890   92.558   6.4302   77.947   7.5266   96.073   3.3465   88.087   4.2722 7.985779 5.426888 
1 1 1   12   22    7 o  103.285   2.7206  107.207   5.5237  107.769   7.1888  106.398   8.6310  103.652   3.4677  102.918   4.1931 0.7345505 5.441284 
1 1 1   12   22    8 o  119.707   3.6972  148.534   7.4688  152.425   8.5839  136.407   15.153  123.265   3.4819  116.148   6.5233 7.116875 7.394395 
1 1 1   12   22    9 o  132.007   3.9478  177.613   9.4902  180.432   11.341  171.030   17.333  134.005   4.2317  130.009   6.6659 3.995850 7.895687 
1 1 1   12   22   10 o   72.669   3.7730   51.833   4.6104   50.695   5.2265   55.822   9.7880   71.068   3.6771   74.271   6.5894 -3.202484 7.545965 
1 1 1   12   22   11 o  152.421   3.6940  233.775   9.5929  233.422   10.992  234.906   19.651  152.494   3.6040  152.349   6.4493 0.1453247 7.387938 
1 1 1   12   22   12 o  144.305   3.7387  213.503   9.0897  216.564   10.407  203.657   18.666  146.870   3.5429  141.740   6.5847 5.129562 7.477339 
1 1 1   12   22   13 o   47.994   4.2124   23.178   4.0434   23.178   4.0434  ?   ?    47.994   4.2124  ?   ?       ?      ? 
1 1 1   12   22   14 o   90.841   3.5165   84.752   6.0613   88.224   7.5602   78.505   10.141   93.636   4.0370   88.046   5.7591 5.590462 7.033091 
1 1 1   12   22   15 o  157.183   2.8716  249.714   8.7970  253.286   11.289  244.190   14.037  158.742   3.5557  155.623   4.5100 3.118530 5.743136 
1 1 1   12   22   16 o   56.516   4.2594   32.348   4.7808   37.959   6.9768   27.381   6.5641   61.168   5.7030   51.865   6.3281 9.302959 8.518765 
1 1 1   12   22   17 o   57.568   3.8119   33.855   4.2524   32.662   6.8579   34.600   5.4203   56.630   6.0550   58.506   4.6322 -1.876209 7.623715 
1 1 1   12   22   18 o   13.542   6.0156   0.0000   0.0000  ?   ?   -1.1431   3.2773  ?   ?    13.542   6.0156      ?      ? 
1 1 1   12   22   19 f   59.503   4.4883   0.0000   0.0000  ?   ?    35.827   5.3414  ?   ?    59.503   4.4883      ?      ? 
1 1 1   12   22   20 o   99.282   3.5429   97.796   5.5084   96.383   6.1007  104.032   12.815   97.870   3.1168  100.694   6.3634 -2.824577 7.085725 
1 1 1   12   22   21 o   72.926   2.7284   53.184   3.9067   50.926   5.0192   56.654   6.2226   71.046   3.5324   74.807   4.1591 -3.761024 5.456727 
1 1 1   12   22   22 o   83.400   4.0687   72.116   6.6903   60.213   9.6540   83.114   9.2801   76.497   6.3100   90.304   5.1382 -13.80656 8.137462 
1 1 1   12   22   23 o   61.058   2.7881   35.061   2.7481   33.348   3.0502   42.442   6.3330   57.587   2.6483   64.529   4.9071 -6.942646 5.576131 
1 1 1   12   22   24 o  100.714   3.5601  106.330   6.7768  112.925   8.4798   94.674   11.274  105.538   4.0174   95.890   5.8786 9.648338 7.120199 
1 1 1   12   22   25 o   59.204   3.5731   36.012   4.0898   36.500   5.1849   35.208   6.6537   59.914   4.3269   58.495   5.6874 1.419685 7.146261 
1 1 1   12   22   26 o   61.786   3.4904   38.910   4.1701   38.440   5.2532   39.712   6.8569   61.461   4.2736   62.112   5.5198 -0.6509056 6.980837 
1 1 1   12   22   27 o   22.615   4.8321   5.2714   2.4750   7.5883   3.5601   3.1043   3.4431   26.387   6.7248   18.843   6.9408 7.544765 9.664213 
1 1 1   12   22   28 o   77.404   3.0729   61.213   4.7296   52.747   6.5397   70.497   6.8482   71.713   4.5597   83.096   4.1206 -11.38335 6.145742 
1 1 1   12   22   29 o   45.477   4.0340   21.540   3.6368   21.115   4.8163   22.104   5.5473   45.076   5.3424   45.877   6.0457 -0.8015671 8.067992 
1 1 1   12   22   30 o   90.017   3.5288   84.148   6.1346   84.880   7.7602   82.929   10.017   90.956   4.2659   89.077   5.6224 1.878654 7.057606 
1 1 1   12   22   31 o   39.555   4.2825   16.555   3.3739   16.058   4.5434   17.166   5.0376   38.980   5.8278   40.130   6.2766 -1.150513 8.565025 
1 1 1   12   22   32 o   68.573   3.6515   49.734   4.8643   51.717   6.2687   46.735   7.7117   70.710   4.4327   66.435   5.8039 4.275436 7.303019 
1 1 1   12   22   33 o   23.058   5.4729   5.5260   3.0205   3.6221   3.9909   8.0788   4.6214   19.730   7.4324   26.386   8.0356 -6.656637 10.94581 
1 1 1   12   22   34 o   42.993   5.9342   19.957   5.1026   19.957   5.1026  ?   ?    42.993   5.9342  ?   ?       ?      ? 
1 1 1   12   22   35 o   41.085   5.7232   18.186   4.7028   18.186   4.7028  ?   ?    41.085   5.7232  ?   ?       ?      ? 
1 1 1   12   22   36 f   76.590   3.6040   62.956   5.3024   63.659   6.6761   61.756   8.7265   77.899   4.2851   75.280   5.7960 2.619148 7.208033 
1 1 1   12   22   37 o   18.493   5.2453   1.1844   2.8161  -0.9087   3.3242   6.5054   5.3001   13.289   5.9750   23.697   8.6229 -10.40853 10.49070 
1 1 1   12   22   38 o   30.412   6.7191   12.146   4.6009   15.778   6.8931   9.2276   6.1786   34.204   9.6551   26.619   9.3469 7.585014 13.43824 
1 1 1   12   22   39 o   21.081   6.0787   4.2298   4.0586   6.1070   5.9894   2.6360   5.5188   22.867   8.9798   19.294   8.1954 3.573465 12.15738 
1 1 1   12   22   40 o   17.668   5.2407   2.1724   3.1184   3.3137   3.7770  -0.2715   5.5270   18.351   7.1468   16.985   7.6669 1.366322 10.48132 
1 1 1   12   22   41 o   34.161   5.6003   14.945   3.5871   14.846   4.2954   15.173   6.5209   35.913   5.9804   32.409   9.4704 3.503628 11.20057 
1 1 1   12   22   42 o   17.962   5.2259   1.6368   2.7076  -0.0481   3.1226   6.7419   5.4353   13.318   5.8995   22.605   8.6277 -9.287208 10.45184 
1 1 1   12   22   43 o   20.303   6.7408   5.2408   3.1969   5.2408   3.1969  ?   ?    20.303   6.7408  ?   ?       ?      ? 
1 1 1   12   22   44 o   15.044   6.7370   0.3658   4.1876   0.3658   4.1876  ?   ?    15.044   6.7370  ?   ?       ?      ? 
1 1 1   12   23    0 f  281.837   5.9448  803.683   47.296  803.683   47.296  803.683   47.296  281.837   8.4072  281.837   8.4072 -0.000000 0.000000 
1 1 1   12   23    1 o   31.647   7.0792   9.2790   5.1326   5.4450   6.7061   14.701   7.9749   26.038   9.6689   37.256   10.343 -11.21760 14.15844 
1 1 1   12   23    2 o   55.766   4.0764   26.934   4.1829   20.548   4.8851   44.482   8.0978   45.158   5.4090   66.374   6.1001 -21.21665 8.152815 
1 1 1   12   23    3 o   51.731   4.4117   25.200   4.2755   22.197   5.0937   32.360   7.8658   46.933   5.4265   56.529   6.9573 -9.595467 8.823318 
1 1 1   12   23    4 o  110.304   3.7639  121.938   7.7210  120.843   9.3194  124.336   13.788  109.667   4.2489  110.941   6.2139 -1.274353 7.527704 
1 1 1   12   23    5 o   16.115   5.1345  -1.3534   2.9613  -0.7992   3.3491  -3.3392   6.3398   14.128   6.1959   18.102   8.1892 -3.973843 10.26895 
1 1 1   12   23    6 o  186.349   4.1318  348.098   14.438  343.682   17.544  357.366   25.418  184.822   4.7461  187.876   6.7646 -3.054535 8.263517 
1 1 1   12   23    7 o  116.568   3.9441  138.097   8.4136  139.685   10.079  134.449   15.281  117.888   4.2748  115.248   6.6296 2.640457 7.888274 
1 1 1   12   23    8 o   32.019   6.7290   10.728   4.6115   11.394   6.1113   9.8485   7.0275   32.845   9.0280   31.193   9.9807 1.652695 13.45805 
1 1 1   12   23    9 o  179.631   4.1679  325.510   13.982  324.415   16.966  327.828   24.688  179.500   4.7258  179.762   6.8668 -0.2618256 8.335808 
1 1 1   12   23   10 o   50.872   5.1962   28.425   4.5089   30.793   5.3909   22.913   8.2258   55.273   4.8766   46.471   9.1771 8.801998 10.39238 
1 1 1   12   23   11 o  147.683   3.1391  219.760   9.2645  230.053   13.113  209.504   13.091  151.160   4.3376  144.205   4.5389 6.955292 6.278257 
1 1 1   12   23   12 o   17.911   4.9537   1.9401   2.5671   2.5405   3.8498   1.4593   3.4447   18.957   7.2535   16.865   6.7487 2.091238 9.907487 
1 1 1   12   23   13 o   59.403   4.1656   36.283   4.6496   34.277   7.9738   37.317   5.7233   57.991   6.8750   60.815   4.7055 -2.823273 8.331110 
1 1 1   12   23   14 o   52.771   4.6014   28.051   4.8174   30.831   7.4033   26.009   6.3444   54.979   6.7328   50.563   6.2738 4.416485 9.202825 
1 1 1   12   23   15 o   98.358   3.5688   96.688   6.7468  102.502   11.360   93.521   8.3858  100.458   5.6543   96.259   4.3559 4.198875 7.137603 
1 1 1   12   23   16 o   78.825   3.5788   60.744   5.4875   72.685   9.1375   54.009   6.8629   84.593   5.4009   73.058   4.6969 11.53529 7.157509 
1 1 1   12   23   17 o  123.553   3.5716  153.519   8.4945  159.955   14.196  149.929   10.602  125.323   5.6639  121.784   4.3528 3.538544 7.143289 
1 1 1   12   23   18 o   69.797   3.4403   51.617   4.1503   54.082   4.8553   44.929   7.9968   73.296   3.3122   66.298   6.0309 6.997307 6.880580 
1 1 1   12   23   19 o   88.411   4.2906   79.140   7.5867   79.140   7.5867  ?   ?    88.411   4.2906  ?   ?       ?      ? 
1 1 1   12   23   20 o   89.986   6.2103   83.236   11.177   83.236   11.177  ?   ?    89.986   6.2103  ?   ?       ?      ? 
1 1 1   12   23   21 o   17.203   4.6911   1.6833   2.3712   3.6118   3.4733  -0.0000   3.2450   19.815   7.0029   14.591   6.2436 5.223297 9.382104 
1 1 1   12   23   22 o   33.909   3.6060   10.410   2.2154   8.8352   2.5615   15.085   4.4134   29.497   4.3421   38.321   5.7584 -8.824965 7.211969 
1 1 1   12   23   23 o   50.941   2.8763   25.037   2.5692   23.751   2.9535   29.037   5.2085   48.541   3.0422   53.341   4.8823 -4.799713 5.752572 
1 1 1   12   23   24 o  103.213   3.0045  107.942   6.1926  101.245   8.4976  115.526   9.0432   99.806   4.2571  106.619   4.2409 -6.813171 6.008973 
1 1 1   12   23   25 o   72.121   3.5050   53.770   4.9066   55.579   6.2945   50.968   7.8332   73.902   4.2586   70.339   5.5682 3.563766 7.010043 
1 1 1   12   23   26 o   67.623   3.1097   46.733   4.2053   47.215   5.9254   46.244   5.9692   67.987   4.3577   67.258   4.4375 0.7292175 6.219428 
1 1 1   12   23   27 o   85.760   3.0189   75.319   5.1690   78.059   7.1951   72.397   7.4308   87.441   4.1143   84.078   4.4190 3.363266 6.037775 
1 1 1   12   23   28 o  113.383   3.0297  131.577   6.8647  125.657   9.4898  138.074   9.9425  110.711   4.2858  116.054   4.2835 -5.342926 6.059454 
1 1 1   12   23   29 o   39.289   4.5550   16.880   3.4139   19.758   4.6831   13.617   4.9872   43.563   5.3751   35.015   7.3552 8.547974 9.109983 
1 1 1   12   23   30 o   35.943   4.7574   14.525   3.2753   17.506   4.4456   10.987   4.8439   40.849   5.4415   31.037   7.8052 9.812792 9.514761 
1 1 1   12   23   31 o   21.309   7.7282   4.4736   4.2544   4.4736   4.2544  ?   ?    21.309   7.7282  ?   ?       ?      ? 
1 1 1   12   23   32 o   40.275   4.4889   16.677   3.4366   12.943   4.3041   23.244   5.7081   34.079   6.5484   46.470   6.1416 -12.39107 8.977821 
1 1 1   12   23   33 o   35.928   6.5148   14.454   4.5089   14.454   4.5089  ?   ?    35.928   6.5148  ?   ?       ?      ? 
1 1 1   12   23   34 o   19.573   7.4209   3.6008   3.9992   3.6008   3.9992  ?   ?    19.573   7.4209  ?   ?       ?      ? 
1 1 1   12   23   35 o   50.047   3.9807   27.036   3.9408   26.309   5.1805   28.035   6.0711   49.518   5.2309   50.576   6.0019 -1.058086 7.961438 
1 1 1   12   23   36 o   54.896   3.9757   29.043   4.1029   21.926   4.8974   45.798   7.5140   45.037   5.4371   64.755   5.8019 -19.71808 7.951331 
1 1 1   12   23   37 o   30.907   6.6652   12.610   4.4909   14.100   6.5977   11.323   6.1303   32.508   9.5345   29.305   9.3163 3.203093 13.33040 
1 1 1   12   23   38 o   24.500   6.4536   6.7519   4.7146   12.234   6.5273   0.7731   6.8169   29.799   9.6274   19.201   8.5970 10.59826 12.90720 
1 1 1   12   23   39 o   29.616   6.8609   11.965   4.7152   9.3836   6.2728   15.318   7.1494   26.398   9.4028   32.835   9.9936 -6.437500 13.72170 
1 1 1   12   23   40 o   16.776   5.3215  -0.0263   3.2153  -1.0453   3.7191   2.9891   6.3976   13.616   6.1972   19.936   8.6527 -6.320210 10.64307 
1 1 1   12   23   41 o   44.278   5.6377   23.082   4.7227   12.130   5.8854   42.888   7.9144   28.808   9.1252   59.748   6.6231 -30.94011 11.27543 
1 1 1   12   23   42 o   16.717   5.3109   0.7889   3.2787   0.3656   3.7955   2.0338   6.5085   14.689   6.5058   18.745   8.3963 -4.055431 10.62183 
1 1 1   12   23   43 o   15.965   6.7920   1.8743   3.8010   1.8743   3.8010  ?   ?    15.965   6.7920  ?   ?       ?      ? 
1 1 1   12   23   44 o   22.560   9.2280   8.0149   6.6226   8.0149   6.6226  ?   ?    22.560   9.2280  ?   ?       ?      ? 
1 1 1   12   24    0 o  223.599   5.2306  505.490   33.001  505.490   33.001  505.490   33.001  223.599   7.3972  223.599   7.3972 -0.000000 0.000000 
1 1 1   12   24    1 o   21.513   6.4484   0.3971   4.7353   0.0000   6.1354   0.9821   7.4469   20.143   8.6011   22.882   9.6097 -2.738808 12.89672 
1 1 1   12   24    2 o   52.965   5.8855   28.773   6.0498   34.083   8.9568   24.318   8.2042   57.882   7.7370   48.047   8.8710 9.835079 11.77099 
1 1 1   12   24    3 o  227.827   4.5128  520.195   19.453  509.901   23.810  540.865   33.738  224.889   5.2937  230.766   7.3101 -5.877136 9.025550 
1 1 1   12   24    4 o   21.408   6.0334   2.5001   3.7127   2.3747   4.5629   2.7458   6.3867   19.902   7.8307   22.914   9.1808 -3.011696 12.06674 
1 1 1   12   24    5 o  179.234   4.8317  325.985   17.315  330.485   24.317  321.356   24.661  180.525   6.7352  177.943   6.9295 2.582932 9.663312 
1 1 1   12   24    6 o   25.596   5.4311   6.9376   3.7012  -5.2886   7.2113   11.310   4.3125   18.400   8.4676   32.791   6.8036 -14.39047 10.86228 
1 1 1   12   24    7 o   67.770   4.0027   46.617   5.1532   45.831   8.7422   47.036   6.3793   67.212   6.5035   68.327   4.6682 -1.115364 8.005448 
1 1 1   12   24    8 o   50.930   4.3996   22.956   4.1147   35.591   8.0171   18.438   4.7943   59.165   6.7752   42.695   5.6146 16.46983 8.799275 
1 1 1   12   24    9 o   87.903   3.7618   75.300   6.1066   85.434   11.309   71.129   7.2552   91.766   6.1621   84.039   4.3166 7.727402 7.523567 
1 1 1   12   24   10 o   35.224   5.7696   11.991   3.6929   16.680   6.9969   10.180   4.3477   39.455   9.0540   30.994   7.1538 8.460915 11.53912 
1 1 1   12   24   11 f   21.960   5.7159   4.2037   2.9060   1.1226   6.9006   4.8679   3.2040   22.093   9.2630   21.828   6.6996 0.2644596 11.43187 
1 1 1   12   24   12 o   59.759   3.5687   36.340   4.2173   37.778   5.6294   34.501   6.3669   61.172   4.6013   58.346   5.4561 2.825218 7.137311 
1 1 1   12   24   13 o   18.905   4.8592   2.9563   2.4905   0.1568   4.1673   4.5117   3.1063   16.723   7.1131   21.087   6.6219 -4.364065 9.718323 
1 1 1   12   24   14 o   90.078   3.4372   81.022   5.9759   77.950   7.4621   86.514   9.9786   87.865   4.2463   92.291   5.4060 -4.426048 6.874329 
1 1 1   12   24   15 o  103.526   3.5745  111.784   7.0101  119.529   8.8080   98.402   11.578  108.823   4.0470   98.230   5.8933 10.59240 7.149053 
1 1 1   12   24   16 o   42.868   3.7525   17.474   3.0158   15.462   3.5974   22.231   5.5318   39.074   4.6033   46.662   5.9275 -7.587788 7.505014 
1 1 1   12   24   17 o   92.249   3.2246   85.153   5.2581   83.924   6.1210   88.616   10.271   91.277   3.3530   93.221   5.5091 -1.944054 6.449227 
1 1 1   12   24   18 o   87.033   3.1966   75.184   4.9273   73.318   5.7287   80.490   9.6593   85.283   3.3586   88.783   5.4398 -3.500099 6.393119 
1 1 1   12   24   19 o  150.846   4.0799  235.561   11.209  239.403   13.413  226.663   20.411  153.669   4.3641  148.023   6.8946 5.645325 8.159702 
1 1 1   12   24   20 o   48.670   4.4377   23.594   4.0667   26.836   7.2516   22.107   4.9118   50.818   7.1348   46.522   5.2790 4.296188 8.875458 
1 1 1   12   24   21 o   82.289   2.7002   67.989   4.2749   66.541   5.3336   70.589   7.1488   81.204   3.2840   83.373   4.2872 -2.169106 5.400473 
1 1 1   12   24   22 o   37.135   3.2702   14.262   2.0706   14.470   2.3848   13.625   4.1729   37.876   3.1482   36.394   5.7329 1.481575 6.540464 
1 1 1   12   24   23 o   39.271   3.1801   15.406   2.0492   15.182   2.3058   16.248   4.4692   38.806   2.9710   39.736   5.6237 -0.9292793 6.360241 
1 1 1   12   24   24 o   20.388   4.2438   3.7503   1.6119   3.1384   1.8276   5.8933   3.4204   17.304   4.9999   23.473   6.8587 -6.168711 8.487696 
1 1 1   12   24   25 o   56.316   3.3080   32.590   3.7165   30.387   5.3024   34.718   5.2107   54.381   4.8752   58.251   4.4727 -3.869755 6.616069 
1 1 1   12   24   26 o   29.935   4.5060   9.7299   2.6146   9.1639   3.6772   10.309   3.7184   28.994   6.5026   30.877   6.2396 -1.883438 9.012047 
1 1 1   12   24   27 f   61.250   3.5420   38.228   4.2504   36.037   5.4244   41.713   6.8409   59.179   4.5831   63.322   5.4017 -4.143238 7.084020 
1 1 1   12   24   28 o   42.599   3.8689   19.052   3.2694   17.411   4.7900   20.483   4.4734   40.734   5.8796   44.463   5.0305 -3.728447 7.737879 
1 1 1   12   24   29 o   34.929   4.6570   12.994   3.1627   10.281   4.1843   16.610   4.8304   30.308   7.0329   39.551   6.1066 -9.243212 9.314095 
1 1 1   12   24   30 o   41.705   4.6626   19.065   3.7097   19.899   4.8605   17.901   5.7414   43.456   5.5924   39.953   7.4623 3.502678 9.325268 
1 1 1   12   24   31 o   44.272   4.5754   21.744   3.8484   26.556   5.4035   16.791   5.4822   50.091   5.3936   38.452   7.3924 11.63924 9.150892 
1 1 1   12   24   32 o   27.429   7.0437   8.6501   3.8837   8.6501   3.8837  ?   ?    27.429   7.0437  ?   ?       ?      ? 
1 1 1   12   24   33 o   46.957   5.4419   23.548   5.1107   23.548   5.1107  ?   ?    46.957   5.4419  ?   ?       ?      ? 
1 1 1   12   24   34 o   35.651   4.8417   14.401   3.3585   10.738   4.5790   18.666   4.9408   30.004   7.6149   41.298   5.9818 -11.29449 9.683441 
1 1 1   12   24   35 o   37.173   5.7281   15.224   3.7819   13.294   4.4158   20.533   7.3257   34.021   6.7292   40.324   9.2716 -6.302902 11.45624 
1 1 1   12   24   36 o   22.832   6.5078   5.3969   4.5735   5.9918   6.1479   4.6597   6.8436   23.245   9.1047   22.419   9.3012 0.8255482 13.01570 
1 1 1   12   24   37 o   49.232   5.6893   29.661   5.4327   28.871   8.0512   30.320   7.3612   47.673   8.7726   50.790   7.2467 -3.116962 11.37863 
1 1 1   12   24   38 o   27.823   6.5496   10.630   4.4352   7.6020   6.7220   12.964   5.9022   24.502   9.5360   31.143   8.9809 -6.640882 13.09925 
1 1 1   12   24   39 o   21.684   5.7669   4.5606   3.5674   1.0860   4.6453   9.5556   5.5696   16.830   7.3394   26.537   8.8972 -9.706461 11.53376 
1 1 1   12   24   40 o   16.019   5.0303   0.6892   3.1684   1.1110   4.0232   0.0002   5.1413   15.783   6.8562   16.254   7.3627 -0.4706087 10.06061 
1 1 1   12   24   41 o   29.231   5.8145   10.653   3.3084   9.0243   3.9356   14.577   6.1084   26.574   7.2187   31.888   9.1172 -5.313507 11.62895 
1 1 1   12   24   42 o   18.768   4.9889   3.7010   3.2708   7.5072   3.7729  -7.8145   6.5624   23.651   7.2723   13.885   6.8316 9.765540 9.977788 
1 1 1   12   24   43 o   24.124   6.1824   8.0736   3.5333   6.9374   4.1378   11.133   6.7894   22.445   7.6688   25.804   9.6994 -3.358795 12.36479 
1 1 1   12   25    0 o   49.631   4.6154   26.070   6.3017   26.070   6.3017   26.070   6.3017   49.631   6.5272   49.631   6.5272 -0.000000 0.000000 
1 1 1   12   25    1 o  132.033   4.1599  176.697   10.958  191.678   15.560  161.955   15.436  137.654   5.6518  126.411   6.1053 11.24282 8.319715 
1 1 1   12   25    2 o  106.463   3.5886  118.496   7.2160  128.949   9.0912  100.697   11.863  113.222   4.0148   99.704   5.9493 13.51785 7.177203 
1 1 1   12   25    3 o   65.830   3.7029   44.635   4.6997   47.444   6.0184   40.247   7.5233   68.635   4.3844   63.025   5.9685 5.610168 7.405807 
1 1 1   12   25    4 o  256.873   4.7517  660.892   23.240  638.628   28.556  704.562   39.994  251.178   5.6844  262.567   7.6159 -11.38867 9.503399 
1 1 1   12   25    5 o   98.605   3.5135   96.947   6.6823   93.737   8.3436  102.689   11.159   96.470   4.3245  100.740   5.5387 -4.270126 7.026941 
1 1 1   12   25    6 o   42.899   4.6367   19.643   3.6991   21.863   4.7736   16.306   5.8525   46.516   5.1311   39.282   7.7246 7.234276 9.273441 
1 1 1   12   25    7 o  152.171   4.3656  235.412   13.268  222.492   18.834  248.142   18.694  147.948   6.3650  156.394   5.9767 -8.445282 8.731212 
1 1 1   12   25    8 o   95.518   3.8926   91.919   7.4132  102.490   10.906   82.841   10.107  100.614   5.4199   90.421   5.5888 10.19270 7.785247 
1 1 1   12   25    9 o   26.245   5.5463   7.0075   3.2292   4.6614   4.4935   9.5131   4.6438   22.604   7.9676   29.886   7.7177 -7.281301 11.09260 
1 1 1   12   25   10 o   59.241   3.7580   36.223   4.2927   38.340   5.4918   32.897   6.8827   61.626   4.4558   56.857   6.0527 4.768806 7.515911 
1 1 1   12   25   11 o   44.922   3.8099   20.222   3.1765   19.792   3.8178   21.187   5.7257   44.276   4.3113   45.567   6.2828 -1.290134 7.619819 
1 1 1   12   25   12 o  174.760   3.7341  311.969   11.425  314.062   13.302  306.081   22.309  176.532   3.7677  172.989   6.4482 3.542587 7.468216 
1 1 1   12   25   13 o   30.278   5.0353   9.8411   2.9308   10.082   3.7043   9.4381   4.7924   30.889   6.2147   29.667   7.9243 1.221920 10.07054 
1 1 1   12   25   14 o   77.193   3.2361   58.685   4.5254   56.548   5.3219   64.264   8.5995   74.916   3.5519   79.470   5.4105 -4.554558 6.472212 
1 1 1   12   25   15 o   97.394   3.4832   96.311   6.5116   96.240   8.1413   96.435   10.848   97.557   4.1726   97.232   5.5786 0.3249969 6.966412 
1 1 1   12   25   16 o  173.486   2.9993  305.122   10.156  306.344   13.033  303.232   16.205  174.169   3.7414  172.802   4.6889 1.367828 5.998692 
1 1 1   12   25   17 o   82.716   2.8223   70.327   4.5000   73.844   5.7381   64.709   7.2524   85.585   3.3523   79.847   4.5414 5.737427 5.644690 
1 1 1   12   25   18 f   93.354   3.8175   88.138   5.6512   87.561   6.2975   90.520   12.807   93.180   3.3792   93.528   6.8465 -0.3480911 7.635061 
1 1 1   12   25   19 o  102.931   3.6787  108.483   7.1950  107.621   12.214  108.940   8.9038  102.265   5.9720  103.598   4.2973 -1.332947 7.357388 
1 1 1   12   25   20 o   58.805   2.9895   35.568   3.3166   36.565   4.0984   33.677   5.6454   60.170   3.4056   57.440   4.9142 2.730545 5.978949 
1 1 1   12   25   21 o   35.766   3.9663   13.158   2.8346   12.868   4.0662   13.432   3.9536   35.358   5.7501   36.174   5.4648 -0.8160210 7.932690 
1 1 1   12   25   22 o   21.298   4.4229   5.1168   2.0953   6.4723   2.5057   1.9645   3.8211   24.674   5.2361   17.922   7.1297 6.751654 8.845857 
1 1 1   12   25   23 o   37.339   3.2456   13.350   2.2463   12.021   2.6579   16.674   4.2020   34.407   3.8624   40.272   5.2170 -5.865078 6.491219 
1 1 1   12   25   24 o   48.625   3.0969   25.039   2.5220   25.827   2.8967   22.571   5.1269   50.573   2.8639   46.677   5.4919 3.896530 6.193763 
1 1 1   12   25   25 o   30.331   3.3470   9.2681   1.5299   9.0718   1.6907   10.155   3.5938   29.970   2.8207   30.692   6.0706 -0.7217751 6.693914 
1 1 1   12   25   26 o   25.172   4.8649   6.9757   2.5204   7.3762   3.6060   6.5932   3.5242   25.851   6.8596   24.492   6.9005 1.359495 9.729864 
1 1 1   12   25   27 o   34.863   4.5773   13.445   3.0528   7.7119   4.2551   19.528   4.3825   26.323   7.6367   43.403   5.0487 -17.08000 9.154647 
1 1 1   12   25   28 o   56.709   3.4594   33.428   3.9115   33.656   5.7674   33.233   5.3227   56.804   5.0766   56.613   4.7009 0.1911697 6.918836 
1 1 1   12   25   29 o   33.459   4.7693   12.100   3.1310   9.4166   4.2062   15.435   4.6890   28.856   7.2832   38.063   6.1595 -9.206484 9.538576 
1 1 1   12   25   30 o   61.028   3.7801   38.878   4.5681   35.992   5.9757   42.936   7.0856   58.481   5.1091   63.575   5.5726 -5.093945 7.560182 
1 1 1   12   25   31 o   15.971   6.8526   0.5377   3.9275   0.5377   3.9275  ?   ?    15.971   6.8526  ?   ?       ?      ? 
1 1 1   12   25   32 o   27.458   8.1011   8.9337   4.7494   8.9337   4.7494  ?   ?    27.458   8.1011  ?   ?       ?      ? 
1 1 1   12   25   33 o   35.039   4.7295   13.649   3.2306   11.219   4.2935   16.821   4.9047   31.027   7.0735   39.051   6.2799 -8.023861 9.458944 
1 1 1   12   25   34 o   19.731   5.5089   2.7268   3.1078   1.0064   3.8146   6.1233   5.3597   16.089   6.8229   23.372   8.6509 -7.283524 11.01771 
1 1 1   12   25   35 o   49.079   5.4442   28.227   5.3325   29.995   7.8608   26.720   7.2579   50.402   7.7981   47.756   7.5990 2.646481 10.88830 
1 1 1   12   25   36 o   19.706   8.1566   0.0000   0.0000  ?   ?    3.2024   5.2439  ?   ?    19.706   8.1566      ?      ? 
1 1 1   12   25   37 o   30.035   10.100   0.0000   0.0000  ?   ?    12.928   7.1775  ?   ?    30.035   10.100      ?      ? 
1 1 1   12   25   38 o   18.665   5.7022   0.7149   3.8431  -2.2488   4.8020   5.9954   6.4098   14.636   6.8019   22.694   9.1539 -8.058323 11.40444 
1 1 1   12   25   39 o   25.004   5.6984   6.8962   3.1193   4.2010   3.7133   13.357   5.7493   19.149   7.1780   30.860   8.8522 -11.71144 11.39676 
1 1 1   12   25   40 o   18.517   5.4189   1.8018   3.5280  -2.3538   4.7665   6.8370   5.2467   14.269   6.6823   22.766   8.5326 -8.496255 10.83783 
1 1 1   12   25   41 o   16.041   5.0292   0.8881   3.2964   2.6514   4.2791  -1.6859   5.1701   17.214   7.2594   14.868   6.9621 2.346152 10.05832 
1 1 1   12   25   42 o   25.427   7.4859   8.7533   4.0597   8.7533   4.0597  ?   ?    25.427   7.4859  ?   ?       ?      ? 
1 1 1   12   26    0 o   52.646   4.4553   29.113   6.4754   29.113   6.4754   29.113   6.4754   52.646   6.3008   52.646   6.3008 -0.000000 0.000000 
1 1 1   12   26    1 o   39.798   4.8152   18.040   3.4732   23.408   4.5493   10.538   5.3778   48.154   4.7237   31.443   8.3923 16.71167 9.630392 
1 1 1   12   26    2 o   67.228   3.7879   48.110   4.8165   56.243   6.2587   36.298   7.5426   74.715   4.1884   59.740   6.3128 14.97474 7.575878 
1 1 1   12   26    3 o   21.650   5.2795   4.3680   2.7753   4.0127   3.8039   4.7723   4.0581   20.948   7.3359   22.352   7.5946 -1.403858 10.55906 
1 1 1   12   26    4 o   43.969   3.8783   19.761   3.3716   22.923   4.7377   16.516   4.7992   47.616   4.9749   40.322   5.9510 7.293808 7.756592 
1 1 1   12   26    5 o  156.374   3.5290  243.256   9.7774  238.647   11.384  256.220   19.091  153.997   3.6961  158.751   6.0128 -4.753036 7.057950 
1 1 1   12   26    6 f  137.293   2.8160  189.289   7.6119  186.350   9.8936  193.551   11.916  136.079   3.6353  138.508   4.3016 -2.429413 5.631940 
1 1 1   12   26    7 o   25.568   4.7724   7.2902   2.6309   9.8448   3.3816   3.3727   4.1875   30.648   5.7294   20.489   7.6340 10.15886 9.544865 
1 1 1   12   26    8 o   58.408   4.4437   35.656   4.6036   32.957   8.6608   36.719   5.4350   56.541   7.6589   60.275   4.5086 -3.733700 8.887404 
1 1 1   12   26    9 o  177.356   3.3269  318.378   11.795  305.388   16.598  331.630   16.765  173.667   4.7786  181.044   4.6300 -7.376541 6.653708 
1 1 1   12   26   10 o   50.926   3.4318   26.531   3.4564   30.439   4.8286   22.423   4.9499   54.869   4.4001   46.983   5.2677 7.885971 6.863633 
1 1 1   12   26   11 o   27.267   4.7478   8.0044   2.5688   8.6769   3.4255   7.1402   3.8830   28.603   6.1640   25.932   7.2230 2.671640 9.495562 
1 1 1   12   26   12 o   24.650   4.7087   6.4520   2.3768   6.7409   3.3673   6.1653   3.3553   25.168   6.6060   24.131   6.7119 1.037571 9.417422 
1 1 1   12   26   13 o  153.457   2.9103  239.680   8.7050  245.482   11.206  230.848   13.824  156.017   3.5912  150.897   4.5806 5.120255 5.820538 
1 1 1   12   26   14 o   17.699   4.6476   1.9510   2.2847   0.1162   3.0110   4.4408   3.5075   14.212   6.0457   21.185   7.0606 -6.973199 9.295285 
1 1 1   12   26   15 o   18.508   5.0046   2.5356   2.5924   3.1458   3.4126   1.7031   3.9863   19.042   6.9201   17.973   7.2316 1.068947 10.00913 
1 1 1   12   26   16 o   49.066   3.5298   24.575   3.4529   22.488   4.9032   26.629   4.8633   46.952   5.2215   51.179   4.7512 -4.227383 7.059598 
1 1 1   12   26   17 o  105.478   2.6843  110.731   5.5118  105.089   6.9558  120.252   9.0355  102.041   3.4084  108.914   4.1480 -6.873466 5.368680 
1 1 1   12   26   18 o  111.185   3.9998  128.156   7.9688  129.732   9.4240  124.201   14.927  113.068   4.1674  109.301   6.8284 3.767776 7.999605 
1 1 1   12   26   19 o   25.175   5.1416   6.8052   2.7471   5.9367   3.9534   7.6161   3.8200   23.799   7.4699   26.551   7.0671 -2.751596 10.28312 
1 1 1   12   26   20 o   72.372   2.7677   51.911   3.8916   48.375   4.8812   58.080   6.4467   69.160   3.5289   75.585   4.2646 -6.424545 5.535339 
1 1 1   12   26   21 o   70.340   2.9065   50.219   3.8541   50.079   4.7202   50.498   6.6760   70.383   3.3532   70.296   4.7485 0.8740997E-01 5.813071 
1 1 1   12   26   22 o   25.089   4.9616   6.8966   2.6594   8.6378   3.6225   4.8613   3.9164   28.208   6.5425   21.970   7.4609 6.238670 9.923139 
1 1 1   12   26   23 o   21.842   4.2850   4.7282   1.7917   4.1185   2.1114   6.2968   3.3866   19.623   5.2680   24.061   6.7597 -4.438417 8.570090 
1 1 1   12   26   24 o   22.898   4.2357   5.1737   1.7949   4.5021   2.0953   7.0253   3.4789   20.479   5.1234   25.317   6.7466 -4.838627 8.471455 
1 1 1   12   26   25 o   54.921   2.7402   30.502   2.6324   30.181   3.0510   31.435   5.2067   54.637   2.7921   55.204   4.7159 -0.5676079 5.480420 
1 1 1   12   26   26 o   36.465   4.1779   14.280   2.9090   18.064   4.1760   10.713   4.0545   41.742   5.0021   31.188   6.6931 10.55424 8.355740 
1 1 1   12   26   27 o   27.415   4.7965   8.2841   2.6280   10.174   3.9057   6.7205   3.5525   30.275   6.6321   24.556   6.9312 5.718290 9.593048 
1 1 1   12   26   28 o   29.388   4.8921   9.5498   2.8140   10.992   4.2885   8.4592   3.7290   31.298   7.0243   27.477   6.8111 3.820621 9.784226 
1 1 1   12   26   29 o   60.863   4.5453   38.593   5.5329   38.593   5.5329  ?   ?    60.863   4.5453  ?   ?       ?      ? 
1 1 1   12   26   30 o   28.517   7.3702   9.4368   4.2328   9.4368   4.2328  ?   ?    28.517   7.3702  ?   ?       ?      ? 
1 1 1   12   26   31 o   70.875   4.7532   52.831   6.7377   52.831   6.7377  ?   ?    70.875   4.7532  ?   ?       ?      ? 
1 1 1   12   26   32 o   26.757   4.5095   7.5291   2.8655   14.768   4.2250   1.3630   3.8995   36.885   5.7273   16.628   6.9672 20.25665 9.019052 
1 1 1   12   26   33 o   21.420   6.1135   3.7676   3.9018   2.4937   4.8749   6.0385   6.5087   19.030   7.8698   23.810   9.3576 -4.780703 12.22693 
1 1 1   12   26   34 o   30.263   9.1923   0.0000   0.0000  ?   ?    11.887   6.0528  ?   ?    30.263   9.1923      ?      ? 
1 1 1   12   26   35 o   51.721   7.2462   0.0000   0.0000  ?   ?    31.325   7.4956  ?   ?    51.721   7.2462      ?      ? 
1 1 1   12   26   36 o   33.110   5.4295   12.196   3.3247   9.6091   3.9614   18.361   6.1152   28.137   7.0478   38.082   8.2610 -9.944719 10.85895 
1 1 1   12   26   37 o   17.109   5.2024   0.9720   3.0848  -0.4068   3.8192   3.5596   5.2319   14.416   6.4453   19.801   8.1680 -5.385248 10.40470 
1 1 1   12   26   38 o   18.563   5.5094   2.7005   3.6482   4.9488   4.4622  -1.8322   6.3357   20.480   7.8171   16.646   7.7658 3.833807 11.01881 
1 1 1   12   26   39 o   15.626   5.0708  -0.6726   3.1821  -1.2081   3.7138   0.8064   6.1722   13.353   6.1162   17.900   8.0897 -4.546281 10.14158 
1 1 1   12   26   40 o   23.182   6.1298   7.6600   3.8938   5.7766   5.4460   9.6298   5.5695   21.031   8.4564   25.334   8.8762 -4.302734 12.25964 
1 1 1   12   26   41 o   15.131   6.6293   0.9810   3.8266   0.9810   3.8266  ?   ?    15.131   6.6293  ?   ?       ?      ? 
1 1 1   12   26   42 o   17.369   5.6521   1.2923   4.3499  -4.5872   9.3906   2.8985   4.9082   17.127   8.3587   17.611   7.6103 -0.4838734 11.30418 
1 1 1   12   27    0 o  177.459   2.6902  316.556   13.489  316.556   13.489  316.556   13.489  177.459   3.8045  177.459   3.8045 -0.000000 0.000000 
1 1 1   12   27    1 o   19.184   4.4579   3.2663   2.1712   0.6325   3.1415   5.6751   3.0043   15.174   6.2989   23.195   6.3098 -8.020901 8.915711 
1 1 1   12   27    2 o   56.317   2.9744   32.067   3.3447   30.699   4.7976   33.362   4.6654   55.128   4.3514   57.507   4.0564 -2.379150 5.948829 
1 1 1   12   27    3 o  103.254   2.7703  108.299   5.6108  111.939   7.3286  103.143   8.7218  105.457   3.4747  101.050   4.3156 4.406410 5.540552 
1 1 1   12   27    4 o   48.981   3.2219   24.249   3.1318   24.133   4.1738   24.398   4.7376   48.881   4.2693   49.080   4.8264 -0.1994629 6.443714 
1 1 1   12   27    5 o   89.841   2.8283   81.589   4.9797   82.212   6.4452   80.667   7.8438   90.349   3.5668   89.334   4.3902 1.015381 5.656511 
1 1 1   12   27    6 o   33.714   4.2238   11.900   2.7306   12.441   3.5900   11.159   4.2061   35.009   5.1272   32.419   6.7136 2.589993 8.447503 
1 1 1   12   27    7 o   36.826   3.9897   13.409   2.8926   11.516   3.7154   16.322   4.6091   33.637   5.5228   40.015   5.7592 -6.378113 7.979350 
1 1 1   12   27    8 o   59.712   3.0295   35.583   3.5784   33.113   4.6669   39.107   5.5746   57.260   4.0751   62.164   4.4838 -4.903294 6.058969 
1 1 1   12   27    9 o   41.416   3.7551   17.588   3.0467   18.192   3.9718   16.724   4.7490   42.365   4.6875   40.466   5.8678 1.899021 7.510282 
1 1 1   12   27   10 o   97.745   2.9998   96.561   5.8611   92.536   8.1449  100.883   8.4407   95.631   4.2585   99.860   4.2263 -4.229050 5.999687 
1 1 1   12   27   11 o   35.158   4.4938   12.943   3.0811   14.303   4.3619   11.588   4.3528   37.379   5.8346   32.937   6.8363 4.441971 8.987667 
1 1 1   12   27   12 o   41.385   3.5706   17.469   2.9236   17.633   3.8738   17.253   4.4565   41.668   4.6484   41.102   5.4212 0.5656242 7.141218 
1 1 1   12   27   13 o   42.901   3.4146   18.669   2.8823   18.456   3.7454   18.978   4.5135   42.664   4.3895   43.138   5.2315 -0.4741402 6.829114 
1 1 1   12   27   14 o   31.588   4.2668   10.557   2.6039   11.305   3.4626   9.5818   3.9504   33.290   5.2007   29.886   6.7657 3.404305 8.533598 
1 1 1   12   27   15 o   47.941   3.8417   24.715   3.2726   26.409   3.9138   20.777   5.9667   51.090   3.8303   44.792   6.6605 6.297417 7.683330 
1 1 1   12   27   16 o   54.831   3.3394   30.647   3.6526   27.888   5.1217   33.504   5.2106   52.280   4.8983   57.383   4.5402 -5.102924 6.678857 
1 1 1   12   27   17 o   33.149   6.0552   11.286   3.0644   11.183   3.2802   11.993   8.5904   33.090   4.9564   33.208   11.050 -0.1181068 12.11034 
1 1 1   12   27   18 o   54.763   4.1676   31.219   4.3428   29.926   7.2756   31.934   5.4128   53.603   6.7865   55.923   4.8395 -2.319675 8.335290 
1 1 1   12   27   19 o   29.007   4.4201   9.8078   2.4710   12.196   3.1043   5.6785   4.0821   34.594   4.4868   23.421   7.6170 11.17287 8.840252 
1 1 1   12   27   20 o   24.187   4.6242   5.8787   2.1998   4.8299   2.6900   7.9963   3.8223   21.282   6.0392   27.093   7.0044 -5.811056 9.248471 
1 1 1   12   27   21 o   39.969   3.6484   16.876   2.6993   17.634   3.2986   15.342   4.6963   41.609   3.9639   38.330   6.1262 3.278950 7.296732 
1 1 1   12   27   22 o  112.776   2.7420  128.585   6.0016  125.615   7.5813  133.569   9.8224  111.281   3.4064  114.272   4.2978 -2.990799 5.484069 
1 1 1   12   27   23 o   29.470   4.8139   9.7547   2.7889   7.8078   4.1796   11.317   3.7444   26.533   7.5275   32.407   6.0027 -5.874588 9.627840 
1 1 1   12   27   24 o   31.994   4.3068   11.571   2.3610   12.299   2.7694   9.6335   4.5174   34.681   3.9927   29.308   7.6324 5.373150 8.613633 
1 1 1   12   27   25 o   34.991   4.0218   14.416   2.3858   16.497   2.8844   9.9092   4.2454   40.221   3.5857   29.762   7.2001 10.45934 8.043596 
1 1 1   12   27   26 o   98.669   2.4813   96.914   4.4729   93.455   5.2946  105.538   8.3596   96.056   2.7560  101.281   4.1269 -5.225304 4.962551 
1 1 1   12   27   27 o   28.591   6.6329   9.1376   3.7253   9.2284   4.0686   8.6669   9.2665   28.568   7.1346   28.613   11.184 -0.4507637E-01 13.26582 
1 1 1   12   27   28 o   19.779   5.9271   1.8448   3.3785   1.5285   3.7798   3.1015   7.5342   16.859   6.9464   22.700   9.6056 -5.840733 11.85414 
1 1 1   12   27   29 o   25.246   8.0490   7.4059   4.5735   7.4059   4.5735  ?   ?    25.246   8.0490  ?   ?       ?      ? 
1 1 1   12   27   30 o   50.115   3.9241   27.275   3.8313   29.071   5.0113   24.750   5.9437   52.563   4.7670   47.667   6.2346 4.895912 7.848224 
1 1 1   12   27   31 o   19.799   5.3048   3.7354   3.1065  -1.4496   5.8101   5.8110   3.6761   17.101   7.7734   22.497   7.2206 -5.395796 10.60955 
1 1 1   12   27   32 o   26.186   6.3005   7.3963   3.9458   4.4249   4.9438   12.611   6.5492   21.148   8.1888   31.224   9.5774 -10.07549 12.60093 
1 1 1   12   27   33 o   38.149   7.0266   19.433   5.4185   18.883   7.8425   19.935   7.4952   37.313   10.214   38.985   9.6519 -1.671318 14.05317 
1 1 1   12   27   34 o   71.217   4.7527   57.560   6.7340   65.720   10.102   51.034   9.0337   75.790   6.6646   66.644   6.7776 9.146019 9.505363 
1 1 1   12   27   35 o   19.906   5.6069   2.9870   3.5177  -0.2022   4.6843   7.1118   5.3272   15.969   7.1389   23.843   8.6479 -7.873891 11.21384 
1 1 1   12   27   36 o   18.128   5.2422   2.7090   3.0630   3.9523   3.7585   0.2503   5.2852   19.199   7.2167   17.057   7.6052 2.142181 10.48431 
1 1 1   12   27   37 o   16.857   5.0725   0.5626   2.8825  -1.5762   3.4943   5.1171   5.0992   12.748   5.8773   20.967   8.2691 -8.219122 10.14497 
1 1 1   12   27   38 o   22.782   6.0332   5.9792   3.3745   4.4157   3.9455   10.238   6.5120   19.452   7.3721   26.113   9.5524 -6.661175 12.06637 
1 1 1   12   27   39 o   50.446   5.0231   30.828   4.8604   28.396   6.0104   35.424   8.2622   48.928   6.1421   51.965   7.9498 -3.036850 10.04617 
1 1 1   12   27   40 o   29.393   5.5165   10.364   3.5989   4.4406   4.4863   21.055   6.0275   19.242   7.7009   39.544   7.9007 -20.30179 11.03290 
1 1 1   12   27   41 o   31.051   5.9535   13.289   3.7880   9.6559   4.8025   19.272   6.1626   25.614   8.2563   36.487   8.5796 -10.87232 11.90693 
1 1 1   12   28    0 o   84.152   2.5547   71.482   6.0564   71.482   6.0564   71.482   6.0564   84.152   3.6129   84.152   3.6129 -0.000000 0.000000 
1 1 1   12   28    1 o   88.467   2.7702   78.993   4.8407   78.961   7.4521   79.016   6.3668   88.387   4.2156   88.547   3.5952 -0.1591644 5.540447 
1 1 1   12   28    2 o  131.979   2.5398  175.668   6.6969  166.291   9.4686  185.053   9.4731  128.425   3.6864  135.533   3.4948 -7.107666 5.079680 
1 1 1   12   28    3 o   97.471   2.5025   95.785   4.8747   91.541   6.8966  100.023   6.8911   95.295   3.6185   99.647   3.4578 -4.351494 5.004991 
1 1 1   12   28    4 o   20.507   4.6286   3.9331   2.3501   6.5624   3.2483   1.0452   3.4042   24.835   6.4741   16.179   6.6167 8.656479 9.257160 
1 1 1   12   28    5 o   74.447   2.8762   55.863   4.2162   55.177   5.4855   56.853   6.5906   73.956   3.7086   74.938   4.3974 -0.9820786 5.752434 
1 1 1   12   28    6 o   50.964   3.4488   26.197   3.4943   24.785   4.6481   28.032   5.2991   49.424   4.7023   52.504   5.0464 -3.079762 6.897642 
1 1 1   12   28    7 o   63.315   3.0048   41.136   3.6953   43.153   4.7646   38.092   5.8538   65.392   3.6431   61.238   4.7796 4.153877 6.009689 
1 1 1   12   28    8 o   55.841   3.1804   31.465   3.4862   30.782   4.4958   32.496   5.5210   55.156   4.0756   56.526   4.8836 -1.370613 6.360796 
1 1 1   12   28    9 o   94.580   2.7799   90.831   5.1532   92.435   6.6899   88.489   8.0812   95.721   3.4945   93.439   4.3244 2.282463 5.559810 
1 1 1   12   28   10 o   53.315   3.2578   29.337   3.3615   30.997   4.3214   26.794   5.3493   55.370   3.9023   51.259   5.2179 4.110977 6.515652 
1 1 1   12   28   11 o   87.890   3.1411   78.333   5.5201   80.442   7.9025   76.324   7.7142   89.046   4.4373   86.735   4.4470 2.311531 6.282150 
1 1 1   12   28   12 o   55.402   3.3687   31.230   3.7321   30.445   5.2490   32.033   5.3073   54.691   4.7988   56.114   4.7291 -1.422783 6.737436 
1 1 1   12   28   13 o   64.601   2.9808   42.248   3.7650   41.884   4.8322   42.811   6.0064   64.344   3.7550   64.858   4.6304 -0.5144196 5.961593 
1 1 1   12   28   14 o   53.387   3.1096   28.352   3.2532   26.082   4.1391   32.021   5.2619   50.711   4.0810   56.062   4.6929 -5.351120 6.219176 
1 1 1   12   28   15 o   32.497   4.3658   11.193   2.7523   11.902   3.7027   10.318   4.1145   34.063   5.4351   30.930   6.8339 3.133240 8.731668 
1 1 1   12   28   16 o   65.975   4.4323   44.298   5.8484   44.298   5.8484  ?   ?    65.975   4.4323  ?   ?       ?      ? 
1 1 1   12   28   17 o   26.211   5.2785   7.7739   3.1484   2.9217   5.1499   10.670   3.9785   20.923   8.2916   31.498   6.5344 -10.57470 10.55698 
1 1 1   12   28   18 o   60.520   2.9063   35.825   3.4277   31.307   4.2973   43.728   5.6831   55.534   3.8690   65.507   4.3378 -9.972740 5.812571 
1 1 1   12   28   19 o   20.032   4.7210   4.0921   2.2278   4.7708   2.8492   3.0243   3.5738   21.180   6.2816   18.885   7.0492 2.294729 9.441911 
1 1 1   12   28   20 o   28.039   4.4796   9.0272   2.4764   10.999   3.1392   5.7789   4.0294   32.706   4.7991   23.372   7.5655 9.333958 8.959270 
1 1 1   12   28   21 o   35.611   3.9313   13.462   2.5552   13.668   3.1372   13.054   4.4040   36.539   4.2929   34.682   6.5872 1.856754 7.862562 
1 1 1   12   28   22 o   72.034   3.2623   53.532   4.6839   48.392   6.6033   58.737   6.6449   68.451   4.8234   75.618   4.3938 -7.167000 6.524585 
1 1 1   12   28   23 f   24.581   4.1189   5.8322   1.8946   4.4288   2.2647   9.1052   3.4584   20.264   5.4631   28.897   6.1658 -8.632162 8.237862 
1 1 1   12   28   24 o   13.970   4.3084  -1.3179   2.4349   1.6543   3.4385  -4.3069   3.4483   16.629   6.7057   11.311   5.4113 5.317597 8.616715 
1 1 1   12   28   25 o   48.306   5.3201   24.906   3.4152   24.547   3.6794   27.140   9.1781   48.963   3.7573   47.650   9.9547 1.312733 10.64016 
1 1 1   12   28   26 o   36.514   6.0876   13.991   2.2395   13.819   2.3011   17.069   9.7435   36.839   3.1232   36.190   11.768 0.6489372 12.17529 
1 1 1   12   28   27 o   31.189   5.8810   5.8355   1.5318   5.4311   1.5530   20.415   9.3238   23.031   3.3715   39.348   11.268 -16.31736 11.76202 
1 1 1   12   28   28 o   54.634   6.9178   33.087   7.5589   33.087   7.5589  ?   ?    54.634   6.9178  ?   ?       ?      ? 
1 1 1   12   28   29 o   22.844   5.6271   5.8316   3.1215   4.7439   5.3320   6.3988   3.8503   22.056   8.5117   23.633   7.3628 -1.577005 11.25428 
1 1 1   12   28   30 o   16.803   5.2235   0.2709   3.2400   0.3708   5.5215   0.2185   4.0013   17.982   7.9201   15.625   6.8128 2.356868 10.44710 
1 1 1   12   28   31 o   40.443   6.3195   20.315   4.9467   20.203   6.5902   20.461   7.4866   40.828   8.3589   40.058   9.4802 0.7697792 12.63904 
1 1 1   12   28   32 o   30.269   7.6962   12.424   5.7120   14.600   9.8811   11.331   7.0000   31.425   11.723   29.113   9.9745 2.311628 15.39231 
1 1 1   12   28   33 o   33.582   7.5274   13.894   5.1749   23.664   10.104   10.420   6.0252   39.125   11.875   28.039   9.2540 11.08616 15.05477 
1 1 1   12   28   34 o   23.327   5.9080   6.2462   3.5168   4.0412   4.5729   9.4381   5.5019   19.907   7.8371   26.747   8.8430 -6.840134 11.81605 
1 1 1   12   28   35 o   71.116   3.8391   51.483   5.2161   36.201   6.4762   79.704   8.8006   56.945   5.6863   85.286   5.1595 -28.34048 7.678152 
1 1 1   12   28   36 o   46.254   4.8704   24.124   4.1995   16.269   5.3357   36.910   6.8075   35.821   7.6700   56.688   6.0044 -20.86646 9.740737 
1 1 1   12   28   37 o   18.812   5.5721   1.6857   3.4232  -1.1342   4.1442   7.7423   6.0736   14.085   6.4554   23.538   9.0842 -9.453348 11.14426 
1 1 1   12   28   38 o   14.971   4.8008  -0.6668   2.9283  -1.9574   3.6021   1.8482   5.0284   12.519   5.8463   17.422   7.6165 -4.903136 9.601555 
1 1 1   12   28   39 o   17.908   5.3440   2.8031   3.2242   1.4516   4.1401   4.8861   5.1399   15.909   6.9334   19.907   8.1340 -3.997447 10.68804 
1 1 1   12   28   40 o   17.095   7.0054   2.9585   3.8237   2.9585   3.8237  ?   ?    17.095   7.0054  ?   ?       ?      ? 
1 1 1   12   29    0 o   57.767   2.9599   34.100   4.7854   34.100   4.7854   34.100   4.7854   57.767   4.1860   57.767   4.1860 -0.000000 0.000000 
1 1 1   12   29    1 o   22.505   4.5164   5.1515   2.4311   1.0021   3.5902   8.6653   3.3038   16.450   6.7726   28.560   5.9770 -12.10968 9.032892 
1 1 1   12   29    2 o   95.903   2.5157   92.895   4.8201   88.295   6.8348   97.446   6.7986   93.516   3.6544   98.291   3.4584 -4.775352 5.031398 
1 1 1   12   29    3 o   72.394   2.9038   52.763   4.1817   50.478   5.5830   55.684   6.3112   70.650   3.9512   74.137   4.2564 -3.487137 5.807688 
1 1 1   12   29    4 f   31.187   4.3156   10.260   2.6282   11.437   3.6272   8.9582   3.8135   33.465   5.4194   28.910   6.7177 4.555445 8.631189 
1 1 1   12   29    5 o   47.816   3.3611   23.697   3.1475   26.748   4.2424   19.963   4.6942   51.402   4.1267   44.231   5.3065 7.170860 6.722223 
1 1 1   12   29    6 o   88.407   2.6441   79.187   4.6607   84.462   6.5054   73.623   6.6805   91.484   3.5555   85.330   3.9145 6.153870 5.288146 
1 1 1   12   29    7 o   94.406   2.5289   89.923   4.7726   93.871   6.8210   86.136   6.6801   96.445   3.5362   92.367   3.6161 4.078018 5.057772 
1 1 1   12   29    8 o   37.286   4.0853   14.232   2.9510   11.832   3.9407   17.297   4.4528   33.437   6.1208   41.135   5.4124 -7.698929 8.170551 
1 1 1   12   29    9 o   64.326   3.0118   41.347   3.8055   38.850   4.8793   45.225   6.0804   61.950   3.9381   66.702   4.5579 -4.752258 6.023520 
1 1 1   12   29   10 o   53.308   3.3645   29.535   3.4861   32.022   4.5552   26.019   5.4161   56.207   4.0521   50.408   5.3722 5.798157 6.729054 
1 1 1   12   29   11 o  130.481   2.8816  175.758   7.2793  186.843   9.3812  158.984   11.540  136.003   3.4489  124.959   4.6174 11.04392 5.763299 
1 1 1   12   29   12 o   55.330   3.2439   31.233   3.5204   31.500   4.5667   30.843   5.5268   55.722   4.0978   54.939   5.0299 0.7830887 6.487846 
1 1 1   12   29   13 o   82.553   3.1020   69.371   5.1154   70.919   7.1158   67.716   7.3590   83.546   4.2586   81.559   4.5114 1.986931 6.203925 
1 1 1   12   29   14 o  123.179   3.0447  154.298   7.4998  158.001   10.651  150.656   10.562  124.661   4.2720  121.697   4.3395 2.964127 6.089433 
1 1 1   12   29   15 o   39.493   3.7718   16.075   2.9168   16.302   3.7786   15.739   4.5884   39.952   4.7289   39.035   5.8773 0.9171944 7.543577 
1 1 1   12   29   16 o   96.736   6.0237   97.042   11.654   97.042   11.654  ?   ?    96.736   6.0237  ?   ?       ?      ? 
1 1 1   12   29   17 o   14.763   4.3959  -0.0315   2.3315   1.9428   3.2034  -2.2555   3.3999   16.803   6.5741   12.722   5.8376 4.080976 8.791821 
1 1 1   12   29   18 o   15.687   4.5079   0.4252   2.2054  -1.0624   2.7414   3.1543   3.7130   12.168   5.4498   19.207   7.1821 -7.039326 9.015714 
1 1 1   12   29   19 o   34.383   4.2301   13.039   2.6905   14.441   3.4201   10.764   4.3579   37.511   4.5589   31.256   7.1269 6.254755 8.460260 
1 1 1   12   29   20 o   29.886   4.3328   9.4174   2.4232   8.6712   3.0127   10.785   4.0780   28.430   5.4946   31.343   6.7009 -2.913527 8.665650 
1 1 1   12   29   21 o   75.643   2.9053   58.907   4.2339   59.839   5.3450   57.337   6.9366   76.699   3.4844   74.586   4.6500 2.112122 5.810674 
1 1 1   12   29   22 o   17.026   4.3496   2.5888   2.0346   4.0101   2.4770  -0.3589   3.5671   19.390   5.8786   14.663   6.4125 4.727197 8.699263 
1 1 1   12   29   23 o   60.115   4.6491   37.662   4.1224   37.126   4.5055   40.421   10.216   60.223   3.7407   60.007   8.5124 0.2159576 9.298101 
1 1 1   12   29   24 o   52.244   5.7812   34.266   4.2376   36.461   4.7148   25.043   9.6663   59.578   3.9568   44.910   10.864 14.66853 11.56249 
1 1 1   12   29   25 o   53.989   6.4288   36.093   6.3035   42.563   8.1211   26.288   9.9974   62.688   6.4774   45.290   11.107 17.39789 12.85765 
1 1 1   12   29   26 o   16.995   5.3589  -0.4453   1.4706  -0.7260   1.5006   6.3722   7.3954   8.8151   3.9862   25.175   9.9490 -16.36010 10.71782 
1 1 1   12   29   27 o   25.822   3.9546   6.6210   1.6815   6.1465   1.8784   8.5350   3.7727   24.383   3.8520   27.261   6.9078 -2.878584 7.909242 
1 1 1   12   29   28 o   23.919   5.5271   6.5980   3.0663   7.3819   4.2215   5.7226   4.4612   25.130   7.6855   22.708   7.9453 2.422277 11.05417 
1 1 1   12   29   29 o   60.398   4.8876   40.419   5.8403   49.508   8.8734   33.473   7.7574   66.522   6.6695   54.273   7.1466 12.24874 9.775270 
1 1 1   12   29   30 o   22.991   5.8759   5.8733   3.4265   6.7294   5.3874   5.2918   4.4404   24.080   8.7003   21.901   7.9001 2.178062 11.75188 
1 1 1   12   29   31 o   35.663   6.4764   17.566   4.7364   12.438   8.7516   19.691   5.6326   29.718   11.043   41.608   6.7687 -11.88955 12.95274 
1 1 1   12   29   32 o   23.230   5.6175   6.3186   3.5344   9.8985   4.6454   1.3975   5.4465   28.141   7.9206   18.320   7.9680 9.820293 11.23498 
1 1 1   12   29   33 o   39.765   5.0976   17.752   3.8697   13.888   4.8371   24.622   6.4498   33.736   7.3723   45.795   7.0421 -12.05891 10.19519 
1 1 1   12   29   34 o   25.347   5.9178   7.7601   3.3352   6.3785   4.0876   10.512   5.7687   22.796   7.6221   27.899   9.0544 -5.102875 11.83551 
1 1 1   12   29   35 o   21.147   5.8188   3.7563   3.1265   1.9044   3.5777   9.7402   6.4311   16.210   6.7251   26.083   9.4977 -9.873045 11.63757 
1 1 1   12   29   36 o   29.115   5.4224   7.3993   3.7821   0.0000   4.5362   24.273   6.8502   15.482   6.9693   42.748   8.3088 -27.26666 10.84470 
1 1 1   12   29   37 o   21.311   4.9345   2.4002   2.9118  -2.7620   3.5635   12.772   5.0512   11.923   5.6291   30.700   8.1060 -18.77697 9.868904 
1 1 1   12   29   38 o   18.294   5.3486   3.3227   3.3671   5.4948   4.4038   0.2661   5.2240   20.452   7.7776   16.136   7.3444 4.315626 10.69727 
1 1 1   12   29   39 o   17.544   7.1098   3.2811   3.8924   3.2811   3.8924  ?   ?    17.544   7.1098  ?   ?       ?      ? 
1 1 1   12   30    0 o   52.482   3.0315   28.283   4.4417   28.283   4.4417   28.283   4.4417   52.482   4.2872   52.482   4.2872 -0.000000 0.000000 
1 1 1   12   30    1 o   87.290   2.6272   76.988   4.5851   74.334   6.4252   79.743   6.5451   85.749   3.7465   88.830   3.6841 -3.080971 5.254394 
1 1 1   12   30    2 o  101.430   2.8241  105.410   5.5807  110.277   7.2260   98.215   8.7852  104.524   3.4566   98.336   4.4669 6.187790 5.648173 
1 1 1   12   30    3 o   33.782   4.2201   11.843   2.7894   11.047   3.7829   12.792   4.1296   32.277   6.0828   35.288   5.8513 -3.010761 8.440252 
1 1 1   12   30    4 o   72.593   2.6723   53.310   3.8739   49.532   5.4325   57.219   5.5258   69.953   3.8829   75.233   3.6725 -5.280205 5.344557 
1 1 1   12   30    5 o   53.774   2.9240   29.378   3.1339   32.270   4.4439   26.517   4.4200   56.446   3.9364   51.101   4.3248 5.345196 5.848009 
1 1 1   12   30    6 o   65.419   2.7625   43.426   3.5971   38.275   5.0513   48.726   5.1236   61.431   4.1113   69.407   3.6910 -7.975956 5.525076 
1 1 1   12   30    7 o   56.707   2.9299   32.523   3.3175   35.010   4.8458   30.330   4.5513   58.744   4.1245   54.670   4.1625 4.073769 5.859816 
1 1 1   12   30    8 o   65.317   2.7455   43.198   3.5858   42.205   5.0103   44.242   5.1342   64.548   3.8811   66.087   3.8844 -1.538414 5.491044 
1 1 1   12   30    9 o   63.160   2.8143   40.439   3.5358   35.079   4.9170   46.179   5.0882   58.782   4.1825   67.539   3.7669 -8.757523 5.628692 
1 1 1   12   30   10 o   61.222   2.8546   38.009   3.4946   37.132   4.8846   38.929   5.0017   60.499   4.0369   61.946   4.0371 -1.446495 5.709193 
1 1 1   12   30   11 o   60.726   3.1295   37.886   3.7439   39.936   4.9727   35.202   5.6886   62.747   3.9625   58.705   4.8451 4.041561 6.259091 
1 1 1   12   30   12 o   63.434   3.0227   40.601   3.7543   39.359   4.8081   42.540   6.0093   62.301   3.8587   64.567   4.6536 -2.265762 6.045314 
1 1 1   12   30   13 o   19.747   4.9564   3.6000   2.5038   4.7075   3.3602   2.2173   3.7544   21.385   6.9075   18.108   7.1099 3.277529 9.912833 
1 1 1   12   30   14 o   26.286   4.9302   7.6091   2.6157   6.7936   4.1543   8.1447   3.3670   25.114   7.6128   27.458   6.2669 -2.343801 9.860413 
1 1 1   12   30   15 o   42.509   6.2562   20.344   4.3720   20.608   4.9410   19.392   9.3846   44.603   5.5389   40.416   11.220 4.187286 12.51241 
1 1 1   12   30   16 f   22.007   5.2440   4.9807   2.7520   5.7360   3.6314   3.9617   4.2178   23.131   7.1392   20.882   7.6830 2.248873 10.48794 
1 1 1   12   30   17 o   55.664   4.0529   34.146   4.1984   39.456   5.3577   25.699   6.7582   62.085   4.3149   49.244   6.8620 12.84072 8.105839 
1 1 1   12   30   18 o   21.247   4.8708   4.7761   2.3931   5.5730   3.1309   3.6562   3.7114   22.650   6.5440   19.844   7.2162 2.806753 9.741510 
1 1 1   12   30   19 o   52.072   3.3224   28.519   3.3267   30.318   4.2516   25.680   5.3425   54.477   3.9022   49.667   5.3783 4.809742 6.644790 
1 1 1   12   30   20 o   22.549   5.2023   5.9164   3.1083   8.3908   3.3429  -9.8795   8.4460   27.693   6.1923   17.406   8.3613 10.28621 10.40461 
1 1 1   12   30   21 o   35.483   6.2056   13.810   3.5059   13.551   3.8160   15.210   8.8790   35.977   5.3034   34.988   11.221 0.9890175 12.41121 
1 1 1   12   30   22 o   13.637   4.8151  -4.3073   2.3582  -4.2105   2.4720  -5.2857   7.8614   8.9019   4.3343   18.372   8.5996 -9.470080 9.630153 
1 1 1   12   30   23 o   34.779   5.5126   12.780   3.8344   12.780   3.8344  ?   ?    34.779   5.5126  ?   ?       ?      ? 
1 1 1   12   30   24 o   19.465   4.5831   4.0756   2.1599   5.1754   2.7265   2.2223   3.5393   21.592   6.0649   17.338   6.8728 4.254766 9.166176 
1 1 1   12   30   25 o   29.254   4.4457   9.2155   2.4071   8.4065   2.9333   10.884   4.2120   27.671   5.4957   30.837   6.9896 -3.166964 8.891378 
1 1 1   12   30   26 o   30.078   4.6744   8.6055   2.3189   7.3343   2.5895   13.753   5.2107   25.908   5.1806   34.247   7.7822 -8.339493 9.348859 
1 1 1   12   30   27 o   25.407   4.5868   5.9381   2.1434   4.1389   2.4673   11.473   4.3275   19.346   5.8674   31.469   7.0518 -12.12297 9.173525 
1 1 1   12   30   28 o   15.281   4.0842   0.7599   0.9909   0.4291   1.0275   5.1602   3.7474   9.1106   3.6691   21.451   7.2981 -12.34062 8.168489 
1 1 1   12   30   29 o   64.100   4.5308   45.920   5.7674   43.824   8.5212   47.691   7.8348   62.288   6.8401   65.911   5.9435 -3.622841 9.061570 
1 1 1   12   30   30 o   27.361   5.4562   8.9833   3.2599   5.7227   4.4642   12.709   4.7716   22.254   7.9317   32.469   7.4945 -10.21481 10.91234 
1 1 1   12   30   31 o   19.924   5.3533   4.2128   2.8835   4.6897   3.4938   3.1940   5.1063   20.293   7.0379   19.555   8.0683 0.7385311 10.70650 
1 1 1   12   30   32 o   19.728   5.4431   1.4710   3.0935  -1.6346   3.6663   9.1464   5.7639   13.189   6.0560   26.267   9.0463 -13.07826 10.88628 
1 1 1   12   30   33 f   18.771   5.4679   2.4360   3.3988   0.1160   4.5707   5.3057   5.0835   16.005   7.1076   21.536   8.3109 -5.530661 10.93571 
1 1 1   12   30   34 o   19.981   5.6705   4.2886   3.4845   5.0866   4.5973   3.2111   5.3417   20.746   7.9298   19.217   8.1079 1.528040 11.34109 
1 1 1   12   30   35 o   15.713   4.9443  -0.1924   3.1541  -2.3882   4.1603   2.7758   4.8370   13.249   6.2114   18.176   7.6943 -4.927093 9.888568 
1 1 1   12   30   36 f   21.832   5.8425   6.2657   3.5032   6.6841   4.5832   5.6778   5.4331   22.411   8.0319   21.254   8.4869 1.156656 11.68499 
1 1 1   12   30   37 o   25.008   5.9643   9.2848   3.5768   10.047   4.6383   8.1661   5.6182   26.649   8.0373   23.367   8.8144 3.281868 11.92861 
1 1 1   12   30   38 o   20.786   5.4172   5.8167   3.4538   8.5930   4.1145  -0.8060   6.3548   25.012   7.5752   16.561   7.7459 8.451157 10.83434 
1 1 1   12   31    0 o   65.879   3.2495   44.420   5.9955   44.420   5.9955   44.420   5.9955   65.879   4.5955   65.879   4.5955 -0.000000 0.000000 
1 1 1   12   31    1 o   35.523   4.3647   14.312   2.8548   19.499   3.8593   8.0437   4.2426   43.790   4.4066   27.256   7.5356 16.53374 8.729453 
1 1 1   12   31    2 o   40.909   3.5497   17.141   2.8973   16.077   4.1442   18.158   4.0520   39.627   5.2289   42.191   4.8020 -2.563534 7.099380 
1 1 1   12   31    3 o   70.589   2.7082   50.502   3.8206   52.118   5.3667   48.841   5.4402   71.755   3.7396   69.422   3.9182 2.333565 5.416393 
1 1 1   12   31    4 o   76.749   2.8733   60.580   4.3197   64.630   5.6890   55.066   6.6382   79.948   3.5579   73.550   4.5127 6.398804 5.746598 
1 1 1   12   31    5 o   92.022   2.5682   85.739   4.7207   87.165   6.5493   84.197   6.8106   92.850   3.5268   91.195   3.7341 1.655167 5.136344 
1 1 1   12   31    6 o   60.808   2.8272   37.497   3.4376   36.471   4.8155   38.564   4.9090   59.956   4.0158   61.661   3.9806 -1.704552 5.654420 
1 1 1   12   31    7 o   40.548   3.8886   17.616   2.9491   22.139   4.0816   12.676   4.2657   46.644   4.3753   34.452   6.4298 12.19116 7.777272 
1 1 1   12   31    8 o   95.855   2.5881   93.037   4.9583   88.591   6.9716   97.587   7.0532   93.515   3.7275   98.194   3.5915 -4.678581 5.176182 
1 1 1   12   31    9 o   56.320   2.9844   32.278   3.3419   27.886   4.6546   36.951   4.8013   52.311   4.4489   60.329   3.9792 -8.018471 5.968834 
1 1 1   12   31   10 o   48.703   3.1172   24.220   3.0308   25.035   4.2096   23.342   4.3672   49.590   4.2444   47.817   4.5666 1.773010 6.234493 
1 1 1   12   31   11 o   43.539   4.0940   19.391   3.3392   18.941   4.0489   20.346   5.9046   43.016   4.7063   44.062   6.7002 -1.046703 8.187939 
1 1 1   12   31   12 o   14.751   4.2962   0.5864   2.0957   1.9488   3.0215  -0.6767   2.9092   16.504   6.3994   12.997   5.7339 3.506395 8.592483 
1 1 1   12   31   13 o   82.761   2.6071   69.635   4.3143   71.224   6.0965   68.042   6.1062   83.723   3.6409   81.798   3.7325 1.924545 5.214140 
1 1 1   12   31   14 o   49.721   4.0280   25.527   3.9348   24.727   5.0767   26.731   6.2269   48.916   5.1893   50.526   6.1621 -1.609756 8.056087 
1 1 1   12   31   15 o   25.985   5.5130   7.6881   3.2171   4.4231   5.3291   9.5602   4.0353   22.513   8.5573   29.457   6.9529 -6.944920 11.02592 
1 1 1   12   31   16 o   54.487   4.4976   32.508   4.5359   27.875   7.7158   34.954   5.6071   50.788   7.5960   58.186   4.8183 -7.397205 8.995292 
1 1 1   12   31   17 o   56.050   7.0306   33.617   7.8812   33.617   7.8812  ?   ?    56.050   7.0306  ?   ?       ?      ? 
1 1 1   12   31   18 o   35.715   6.2037   16.560   4.0934   18.521   4.5903   8.9429   9.0461   42.120   5.4491   29.310   11.147 12.81012 12.40737 
1 1 1   12   31   19 o   40.245   5.3943   15.726   3.5857   13.896   4.0222   22.811   7.9144   36.367   5.5300   44.124   9.2634 -7.756542 10.78850 
1 1 1   12   31   20 o   47.424   4.7747   23.359   4.5287   23.359   4.5287  ?   ?    47.424   4.7747  ?   ?       ?      ? 
1 1 1   12   31   21 o   31.429   4.7932   11.820   2.8799   14.111   3.5967   7.7283   4.8072   36.781   4.8893   26.077   8.2458 10.70447 9.586381 
1 1 1   12   31   22 o   24.432   4.8558   7.0271   2.4825   8.0339   3.0367   4.9987   4.3103   26.986   5.7933   21.879   7.7943 5.106630 9.711507 
1 1 1   12   31   23 o   19.323   4.5941   2.1544   2.4220  -1.4181   3.0855   7.8895   3.9094   12.470   5.6673   26.176   7.2321 -13.70602 9.188168 
1 1 1   12   31   24 o   19.673   4.8270   3.8182   2.2828   2.8667   2.9015   5.3641   3.6985   17.380   6.3745   21.967   7.2503 -4.587034 9.654023 
1 1 1   12   31   25 o   64.609   3.3380   42.266   4.2041   36.952   5.2746   51.524   6.9615   59.437   4.4371   69.782   4.9880 -10.34500 6.675967 
1 1 1   12   31   26 o   20.188   5.5591   3.5697   3.4112   0.4086   5.2914   5.8178   4.4623   17.714   7.7780   22.663   7.9447 -4.948542 11.11822 
1 1 1   12   31   27 o   62.612   3.4751   41.935   4.1248   42.459   5.1155   40.961   6.9740   63.808   4.0085   61.416   5.6777 2.392162 6.950117 
1 1 1   12   31   28 o   19.869   4.9819   3.4679   1.9487   2.9764   2.1224   6.1056   4.9170   16.691   5.4924   23.046   8.3133 -6.354601 9.963760 
1 1 1   12   31   29 o   28.114   5.1199   9.7578   3.1517   14.186   4.3536   4.8812   4.5684   35.076   6.4472   21.153   7.9553 13.92254 10.23981 
1 1 1   12   31   30 o   14.905   4.6239   0.1799   2.6349  -0.0532   3.5914   0.4517   3.8777   14.433   6.3685   15.376   6.7055 -0.9436932 9.247799 
1 1 1   12   31   31 o   33.808   5.1667   13.541   3.3676   11.251   4.3870   16.826   5.2546   30.310   7.3108   37.307   7.3028 -6.997471 10.33341 
1 1 1   12   31   32 f   28.648   5.3386   9.9476   3.2177   6.3700   4.2687   14.655   4.8965   22.703   7.7884   34.594   7.3038 -11.89063 10.67729 
1 1 1   12   31   33 o   37.712   5.4696   15.512   3.9531   9.3502   4.7490   29.413   7.1333   26.426   8.1658   48.998   7.2791 -22.57243 10.93915 
1 1 1   12   31   34 o   21.090   5.7295   3.2762   3.3658  -0.0743   4.0128   11.227   6.1815   14.714   6.5919   27.466   9.3732 -12.75122 11.45909 
1 1 1   12   31   35 o   16.473   5.0610   0.5892   3.1308  -1.9093   4.0420   4.3361   4.9499   13.306   6.2056   19.640   7.9966 -6.334461 10.12204 
1 1 1   12   31   36 o   18.011   4.8468  -0.5618   3.0076  -7.0300   3.8448   9.6371   4.8279   10.202   5.0512   25.821   8.2736 -15.61911 9.693689 
1 1 1   12   31   37 o   22.074   5.5610   5.6703   3.1819   2.4752   3.9991   11.183   5.2529   16.744   7.0375   27.405   8.6123 -10.66070 11.12196 
1 1 1   12   32    0 f   17.791   6.3302   4.8598   3.8862   4.8598   3.8862   4.8598   3.8862   17.791   8.9523   17.791   8.9523 -0.000000 0.000000 
1 1 1   12   32    1 o   31.311   4.4756   10.693   2.7094   8.4415   4.1199   12.409   3.5966   27.838   7.3070   34.783   5.1700 -6.944838 8.951103 
1 1 1   12   32    2 o   41.292   3.7516   17.701   3.0524   16.160   4.6015   18.913   4.0791   39.559   5.8160   43.024   4.7405 -3.465378 7.503212 
1 1 1   12   32    3 o   63.652   2.7680   41.133   3.5226   40.053   4.9942   42.203   4.9692   62.806   3.9759   64.499   3.8522 -1.693306 5.535995 
1 1 1   12   32    4 o   55.694   3.0636   31.671   3.4036   29.608   4.8687   33.642   4.7601   53.872   4.5188   57.517   4.1380 -3.645523 6.127162 
1 1 1   12   32    5 o   73.226   2.7544   54.455   4.0321   56.422   5.7100   52.498   5.6945   74.564   3.8289   71.887   3.9607 2.676430 5.508888 
1 1 1   12   32    6 o   23.777   4.9070   5.9507   2.5631   3.9269   3.5689   8.1065   3.6834   20.254   7.1046   27.301   6.7705 -7.047031 9.814017 
1 1 1   12   32    7 o   45.489   3.4617   21.271   3.1406   23.055   4.4400   19.485   4.4428   47.452   4.6785   43.527   5.1035 3.924408 6.923400 
1 1 1   12   32    8 o   36.823   4.1885   14.449   2.8654   8.5522   3.8950   21.405   4.2304   27.939   6.9826   45.706   4.6277 -17.76718 8.376945 
1 1 1   12   32    9 o   27.481   5.5024   8.3206   3.0150   7.9406   5.4824   8.4854   3.6100   27.069   8.8273   27.892   6.5717 -0.8225479 11.00490 
1 1 1   12   32   10 o   52.269   4.3331   27.811   3.9612   30.207   7.9066   27.008   4.5771   53.191   7.4323   51.348   4.4569 1.842854 8.666196 
1 1 1   12   32   11 o   30.413   6.0247   10.499   3.9399   13.352   5.3918   7.2303   5.7713   34.592   7.9545   26.233   9.0505 8.359318 12.04931 
1 1 1   12   32   12 o   79.333   3.5007   65.804   5.4734   73.637   7.4710   56.729   8.0417   84.752   4.4076   73.915   5.4398 10.83704 7.001321 
1 1 1   12   32   13 o   84.004   3.3626   72.892   5.6202   74.165   7.6159   71.370   8.3280   84.952   4.4824   83.056   5.0135 1.895798 6.725128 
1 1 1   12   32   14 o   78.173   5.3144   0.0000   0.0000  ?   ?    63.556   8.3088  ?   ?    78.173   5.3144      ?      ? 
1 1 1   12   32   15 o   66.358   4.7926   46.279   5.4441   45.687   6.2552   48.128   11.055   66.553   4.6994   66.162   8.3541 0.3904190 9.585184 
1 1 1   12   32   16 o   25.654   6.3595   7.2492   3.2508   7.2492   3.2508  ?   ?    25.654   6.3595  ?   ?       ?      ? 
1 1 1   12   32   17 o   67.440   4.2549   46.182   5.2981   43.061   6.2908   53.797   9.8267   64.345   4.8883   70.535   6.9658 -6.190041 8.509880 
1 1 1   12   32   18 o   51.129   4.8908   28.357   4.9070   27.657   7.6346   28.850   6.4053   50.188   7.6059   52.070   6.1507 -1.881733 9.781666 
1 1 1   12   32   19 o   31.876   5.2291   11.310   3.2584   13.743   4.9823   9.4924   4.3073   34.871   7.3713   28.881   7.4186 5.990297 10.45811 
1 1 1   12   32   20 o   30.886   5.3266   10.727   2.9163   10.558   3.3449   11.262   5.9548   31.145   5.5711   30.628   9.0805 0.5166264 10.65327 
1 1 1   12   32   21 o   49.730   3.8542   26.213   3.8107   25.483   5.0924   27.142   5.7446   49.087   5.1871   50.374   5.7019 -1.287434 7.708311 
1 1 1   12   32   22 o   75.735   3.2771   60.557   4.9208   64.601   6.6996   55.819   7.2512   78.777   4.2522   72.692   4.9876 6.085251 6.554225 
1 1 1   12   32   23 o   36.181   4.7202   14.763   3.3056   13.113   4.8705   16.172   4.5010   33.617   7.4418   38.745   5.8085 -5.127842 9.440311 
1 1 1   12   32   24 o   19.002   4.8519   3.6591   2.4216   4.7243   3.1789   2.1865   3.7377   20.624   6.7217   17.381   6.9986 3.243649 9.703747 
1 1 1   12   32   25 o   82.434   3.4544   72.580   5.6648   76.594   7.7848   68.062   8.2587   85.176   4.5698   79.693   5.1816 5.483101 6.908845 
1 1 1   12   32   26 o   17.840   4.7331   2.7344   1.9303   2.4476   2.1548   3.9000   4.3440   15.661   5.5177   20.018   7.6918 -4.356223 9.466213 
1 1 1   12   32   27 o   33.331   4.7643   11.859   3.2447   4.8829   4.1502   22.828   5.2039   21.042   7.6329   45.619   5.7036 -24.57695 9.528511 
1 1 1   12   32   28 o   18.823   4.7101   1.6639   1.7607   0.5144   1.9046   8.4190   4.6170   11.684   4.8807   25.963   8.0573 -14.27937 9.420270 
1 1 1   12   32   29 o   45.092   3.5879   21.252   2.8336   20.303   3.2719   24.098   5.6677   44.018   3.7165   46.167   6.1382 -2.149158 7.175704 
1 1 1   12   32   30 o   43.635   4.5592   20.080   3.5751   10.969   4.4735   36.186   5.9475   29.762   7.5105   57.508   5.1710 -27.74564 9.118491 
1 1 1   12   32   31 o   19.735   5.0639   4.0391   2.8556   6.9985   3.8613   0.4665   4.2425   23.696   7.3714   15.773   6.9450 7.922413 10.12771 
1 1 1   12   32   32 o   14.727   4.5046  -0.6552   2.7317  -5.1648   3.9857   3.3395   3.7513   11.441   5.5507   18.014   7.0962 -6.572225 9.009219 
1 1 1   12   32   33 o   20.477   5.3847   4.5912   2.9585   2.6425   3.7986   7.5958   4.7167   17.167   6.9999   23.787   8.1843 -6.619736 10.76948 
1 1 1   12   32   34 o   16.774   5.2432   0.3443   3.2803  -1.8143   3.9988   4.7854   5.7358   13.253   6.1778   20.295   8.4734 -7.041833 10.48638 
1 1 1   12   32   35 o   24.766   6.2663   9.0030   3.8042   8.0233   4.7144   10.831   6.4406   23.680   8.1789   25.853   9.4958 -2.172390 12.53250 
1 1 1   12   32   36 f   12.504   4.2235  -3.5607   2.9794  -4.8560   4.0969  -2.1067   4.3406   11.568   5.6168   13.441   6.3090 -1.873043 8.447017 
1 1 1   12   33    0 o   46.195   5.7874   23.784   6.8995   23.784   6.8995   23.784   6.8995   46.195   8.1846   46.195   8.1846 -0.000000 0.000000 
1 1 1   12   33    1 o   73.461   3.6479   55.445   5.3338   63.541   7.8012   48.338   7.3090   78.559   4.9652   68.363   5.3457 10.19605 7.295863 
1 1 1   12   33    2 o   96.039   4.1661   97.126   7.6392   92.314   12.660   99.881   9.5798   93.532   6.7677   98.546   4.8605 -5.014359 8.332268 
1 1 1   12   33    3 o   61.173   4.8538   39.466   5.8675   40.190   9.0418   38.940   7.7119   61.408   7.3622   60.939   6.3275 0.4684677 9.707672 
1 1 1   12   33    4 o   19.339   5.6141   1.4126   3.6215   3.8689   4.9937  -1.3123   5.2597   21.587   8.2608   17.092   7.6048 4.494535 11.22819 
1 1 1   12   33    5 o   16.350   5.2369  -2.2463   3.6880  -1.3808   4.8413  -3.4431   5.6927   16.309   7.2750   16.392   7.5349 -0.8310509E-01 10.47377 
1 1 1   12   33    6 o   80.349   3.6504   66.630   5.8604   65.338   8.0830   68.062   8.5092   79.569   5.0792   81.128   5.2443 -1.558823 7.300772 
1 1 1   12   33    7 o   27.690   6.0794   8.3810   3.7016   7.4503   4.9489   9.5630   5.5770   26.170   8.3758   29.211   8.8137 -3.040588 12.15878 
1 1 1   12   33    8 o   82.783   3.5211   70.346   5.8000   67.076   7.7525   74.503   8.7411   80.700   4.8033   84.866   5.1500 -4.165993 7.042275 
1 1 1   12   33    9 o   79.636   5.4056   68.540   8.5882   70.342   11.855   66.549   12.458   80.983   7.3195   78.289   7.9567 2.693558 10.81129 
1 1 1   12   33   10 o   38.179   5.0510   17.070   3.4394   19.231   4.2018   12.681   5.9876   43.140   4.8700   33.218   8.8505 9.922203 10.10190 
1 1 1   12   33   11 o   49.006   4.5071   23.606   3.7740   22.052   4.2789   29.052   8.0082   46.263   4.6245   51.749   7.7375 -5.485962 9.014155 
1 1 1   12   33   12 f   69.973   4.5032   57.167   5.0232   62.048   5.7771   42.043   10.170   78.012   3.7027   61.934   8.2101 16.07795 9.006404 
1 1 1   12   33   13 o   77.505   4.6352   62.007   7.1850   62.007   7.1850  ?   ?    77.505   4.6352  ?   ?       ?      ? 
1 1 1   12   33   14 o   54.307   5.2375   31.631   5.4243   33.876   9.2621   30.458   6.6919   55.109   8.4035   53.505   6.2535 1.603367 10.47500 
1 1 1   12   33   15 o   56.794   3.2100   33.228   3.6343   31.574   4.9051   35.242   5.4115   55.277   4.4369   58.312   4.6402 -3.035149 6.420025 
1 1 1   12   33   16 o   54.714   3.5038   31.037   3.7395   30.494   4.7736   31.898   6.0162   54.334   4.3928   55.094   5.4599 -0.7598457 7.007664 
1 1 1   12   33   17 o   79.819   3.2980   66.687   5.2264   72.410   7.2079   60.343   7.5893   83.680   4.3068   75.958   4.9957 7.722015 6.595931 
1 1 1   12   33   18 o   59.434   6.7304   0.0000   0.0000  ?   ?    38.549   8.0002  ?   ?    59.434   6.7304      ?      ? 
1 1 1   12   33   19 o   29.688   6.6318   11.234   4.5034   6.8584   8.3876   13.007   5.3381   26.161   10.505   33.215   8.0976 -7.054241 13.26356 
1 1 1   12   33   20 f   27.191   5.3956   8.5765   3.0570   7.5031   4.1635   9.8319   4.5028   25.426   7.6041   28.957   7.6568 -3.531063 10.79117 
1 1 1   12   33   21 o   33.182   4.5975   12.296   2.9223   13.100   4.4477   11.686   3.8764   33.999   6.7811   32.365   6.2100 1.633919 9.194938 
1 1 1   12   33   22 o   56.576   3.2348   33.152   3.5780   31.405   4.5531   35.972   5.7855   54.901   4.1466   58.250   4.9661 -3.349167 6.469616 
1 1 1   12   33   23 o   31.609   5.4970   10.067   3.0949   7.8789   3.5464   17.055   6.3384   26.046   6.7531   37.172   8.6756 -11.12519 10.99407 
1 1 1   12   33   24 o   17.101   4.7397   2.3165   2.2768   1.8823   2.8327   3.1089   3.8268   15.636   6.1642   18.567   7.2014 -2.931015 9.479376 
1 1 1   12   33   25 o   16.313   4.5311   2.1744   2.1628   2.7310   2.7690   1.3035   3.4636   16.821   6.2196   15.806   6.5910 1.014357 9.062232 
1 1 1   12   33   26 o   19.892   4.8867   2.9048   2.1740   1.3043   2.4842   8.1399   4.4927   14.100   5.6939   25.685   7.9435 -11.58570 9.773417 
1 1 1   12   33   27 o   18.621   4.2569   4.2849   1.9908   5.5989   2.1825  -2.2234   4.8571   22.362   5.0057   14.881   6.8868 7.481258 8.513815 
1 1 1   12   33   28 o   38.078   4.6832   17.085   3.4268   19.713   4.7409   14.210   4.9589   42.117   5.6282   34.040   7.4867 8.077202 9.366316 
1 1 1   12   33   29 o   21.818   4.8081   4.7219   2.0426   3.6915   2.3253   8.2042   4.2749   18.079   5.7367   25.556   7.7177 -7.476849 9.616254 
1 1 1   12   33   30 o   21.017   4.0140   3.7527   1.2036   3.2956   1.2736   7.5715   3.6816   17.362   3.7733   24.671   7.0860 -7.309219 8.028021 
1 1 1   12   33   31 o   14.036   4.4007   0.0753   2.4631   0.6345   3.4073  -0.5368   3.5647   14.454   6.2946   13.618   6.1517 0.8357725 8.801446 
1 1 1   12   33   32 o   22.462   4.6442   5.4595   2.9713  -2.1514   4.4033   11.822   4.0261   13.845   6.4648   31.080   6.6694 -17.23465 9.288440 
1 1 1   12   33   33 o   17.264   5.2458   2.3165   3.0354   2.8841   5.6152   2.0821   3.6080   18.483   8.0645   16.045   6.7110 2.437557 10.49164 
1 1 1   12   33   34 o   19.287   5.7296   3.9416   3.7479   5.8607   5.6196   2.4042   5.0299   20.987   8.5286   17.587   7.6534 3.400105 11.45913 
1 1 1   12   33   35 o   15.843   5.1208  -0.0138   3.6062   1.4903   5.4234  -1.2057   4.8281   17.051   7.6505   14.636   6.8090 2.415607 10.24168 
1 1 1   12   34    0 o   19.621   6.1740   5.7812   3.6029   5.7812   3.6029   5.7812   3.6029   19.621   8.7314   19.621   8.7314 -0.000000 0.000000 
1 1 1   12   34    1 o   19.521   4.9083   3.5908   2.4248   4.4225   3.4921   2.8165   3.3696   20.820   7.0450   18.221   6.8363 2.599522 9.816694 
1 1 1   12   34    2 o   30.505   4.6037   10.253   2.7258   8.8117   3.9306   11.589   3.7832   28.216   6.9919   32.793   5.9908 -4.576731 9.207432 
1 1 1   12   34    3 o   79.804   3.0099   66.082   4.7296   71.246   6.3312   59.560   7.1144   83.579   3.7876   76.028   4.6788 7.550545 6.019712 
1 1 1   12   34    4 o   38.898   4.7615   16.570   3.5545   14.369   5.3020   18.366   4.7904   35.890   7.6170   41.906   5.7156 -6.015663 9.523000 
1 1 1   12   34    5 o   14.542   4.1922  -1.5411   2.4340  -8.0969   3.6968   3.4755   3.2338   10.043   4.9677   19.042   6.7544 -8.999437 8.384492 
1 1 1   12   34    6 o   75.282   3.0317   58.302   4.5062   59.158   5.9471   57.147   6.9052   76.095   3.9077   74.470   4.6363 1.625298 6.063425 
1 1 1   12   34    7 o   57.705   3.4396   35.652   3.8135   43.292   5.1619   26.471   5.6585   65.075   3.9661   50.335   5.6208 14.74041 6.879234 
1 1 1   12   34    8 o   70.396   3.1549   50.903   4.3817   50.583   5.7404   51.350   6.7827   70.289   4.0834   70.502   4.8102 -0.2134247 6.309736 
1 1 1   12   34    9 o   22.742   5.2279   5.2120   2.8931   8.0885   4.1224   2.4202   4.0612   26.905   7.4234   18.579   7.3631 8.325682 10.45570 
1 1 1   12   34   10 o   29.451   5.8882   10.015   3.6262   8.9191   5.5573   10.828   4.7854   28.000   8.8670   30.901   7.7500 -2.900751 11.77649 
1 1 1   12   34   11 f   38.156   5.3184   16.108   3.8686   14.869   5.0341   17.894   6.0461   36.541   7.1429   39.770   7.8816 -3.228237 10.63678 
1 1 1   12   34   12 o   71.686   5.3894   56.788   7.5533   58.461   9.8354   54.382   11.793   73.733   6.6696   69.638   8.4674 4.095123 10.77871 
1 1 1   12   34   13 o   41.006   4.7349   18.637   3.6993   20.794   4.9646   15.945   5.5468   44.436   5.5862   37.575   7.6466 6.861664 9.469774 
1 1 1   12   34   14 o   54.083   3.5697   30.549   3.8549   33.007   5.5432   28.247   5.3645   56.243   4.9279   51.923   5.1658 4.319519 7.139331 
1 1 1   12   34   15 o   60.370   3.3080   38.577   3.9091   34.394   5.9608   41.734   5.1781   57.155   5.2146   63.585   4.0718 -6.430107 6.616015 
1 1 1   12   34   16 o   66.411   3.2349   46.013   4.2810   46.076   6.3261   45.960   5.8147   66.334   4.7684   66.488   4.3728 -0.1544266 6.469836 
1 1 1   12   34   17 o   40.469   5.5228   16.871   4.0037   25.332   7.5823   13.600   4.7145   46.375   8.4913   34.562   7.0643 11.81227 11.04565 
1 1 1   12   34   18 o   52.345   3.9136   29.346   4.0709   29.710   5.4862   28.901   6.0726   52.915   5.1840   51.775   5.8645 1.139950 7.827259 
1 1 1   12   34   19 o   55.728   3.5743   30.945   3.6932   27.998   4.3783   38.214   6.8759   51.866   4.2208   59.589   5.7694 -7.723461 7.148539 
1 1 1   12   34   20 o   37.385   4.7122   15.210   3.4044   19.594   5.3219   12.173   4.4291   42.272   6.2949   32.499   7.0138 9.773045 9.424364 
1 1 1   12   34   21 o   21.317   5.5232   4.8856   3.1040   3.5598   4.9304   5.7562   3.9951   20.197   8.0771   22.437   7.5354 -2.240078 11.04639 
1 1 1   12   34   22 o   25.082   4.6658   7.7216   2.5796   10.522   3.3355   3.5538   4.0691   30.787   5.6261   19.378   7.4448 11.40924 9.331609 
1 1 1   12   34   23 o   20.695   4.5212   4.2499   2.4279   0.1683   3.4349   8.3253   3.4323   14.542   6.3263   26.848   6.4609 -12.30578 9.042392 
1 1 1   12   34   24 o   20.804   4.8267   4.9769   2.3277   5.4278   3.0506   4.3486   3.6012   21.653   6.5157   19.955   7.1228 1.697895 9.653387 
1 1 1   12   34   25 o   46.968   3.5360   22.332   3.1614   19.192   3.8261   29.088   5.6124   42.429   4.5088   51.507   5.4482 -9.077244 7.071944 
1 1 1   12   34   26 o   50.185   3.3919   27.092   3.2867   26.808   4.1439   27.572   5.3966   50.320   4.1176   50.049   5.3913 0.2705841 6.783816 
1 1 1   12   34   27 o   22.766   4.6944   3.4878   2.0108   1.5705   2.2173   12.365   4.7710   13.972   5.4688   31.559   7.6315 -17.58695 9.388726 
1 1 1   12   34   28 o   26.697   4.8220   7.0400   2.1634   5.8444   2.4028   12.158   4.9714   22.580   5.3881   30.813   7.9985 -8.233194 9.644027 
1 1 1   12   34   29 o   21.448   4.9608   5.6270   2.2577   5.8124   2.5422   4.9352   4.9113   22.233   5.6926   20.663   8.1260 1.569614 9.921579 
1 1 1   12   34   30 o   32.078   3.7730   8.1336   2.0054   5.1688   2.2234   21.065   4.6435   21.039   5.2863   43.117   5.3848 -22.07767 7.545941 
1 1 1   12   34   31 o   41.415   5.4325   24.262   4.2376   11.813   6.4660   33.634   5.6104   27.970   9.5864   54.859   5.1135 -26.88892 10.86497 
1 1 1   12   34   32 o   21.226   5.8748   6.0809   3.5465   5.9878   6.0693   6.1292   4.3702   21.160   8.7677   21.292   7.8219 -0.1325340 11.74963 
1 1 1   12   34   33 o   36.937   5.1169   17.617   3.6822   12.777   5.0830   22.961   5.3416   30.090   8.2171   43.783   6.1000 -13.69283 10.23381 
1 1 1   12   34   34 o   27.380   7.9662   10.733   4.6237   10.733   4.6237  ?   ?    27.380   7.9662  ?   ?       ?      ? 
1 1 1   12   35    0 o   40.108   5.5501   18.362   5.6181   18.362   5.6181   18.362   5.6181   40.108   7.8490   40.108   7.8490 -0.000000 0.000000 
1 1 1   12   35    1 o   24.191   5.5507   5.8098   3.2802   9.6598   4.8114   2.4663   4.4837   29.189   8.0051   19.194   7.6916 9.994806 11.10141 
1 1 1   12   35    2 o   62.971   3.6519   41.298   4.5915   40.562   6.6497   41.968   6.3477   62.353   5.3323   63.589   4.9912 -1.235207 7.303782 
1 1 1   12   35    3 o   52.469   3.8293   28.772   4.0148   30.426   5.7300   27.176   5.6270   53.997   5.3059   50.942   5.5229 3.054558 7.658675 
1 1 1   12   35    4 f   50.000   3.7090   25.238   3.6368   30.628   5.8963   21.928   4.6204   54.084   5.4510   45.916   5.0313 8.167885 7.418068 
1 1 1   12   35    5 o   68.078   3.3936   48.256   4.5290   47.146   7.0913   49.020   5.8857   67.156   5.2797   69.000   4.2650 -1.844223 6.787169 
1 1 1   12   35    6 o   45.621   5.0544   23.457   3.8692   21.429   7.4362   24.210   4.5309   42.918   8.9561   48.325   4.6879 -5.407841 10.10882 
1 1 1   12   35    7 o   45.579   4.7833   20.950   4.2119   28.709   7.1701   16.862   5.2045   51.513   6.9594   39.645   6.5639 11.86841 9.566538 
1 1 1   12   35    8 o   27.583   5.5946   8.2270   3.2793   11.705   5.1318   5.8265   4.2633   31.919   8.0378   23.246   7.7842 8.672903 11.18927 
1 1 1   12   35    9 o   40.071   4.5457   16.913   3.5200   20.904   5.5097   14.161   4.5755   44.288   6.2203   35.854   6.6303 8.433964 9.091316 
1 1 1   12   35   10 o   12.498   4.1916  -4.3179   2.8246  -3.8546   4.0740  -4.7468   3.9197   12.920   6.0762   12.076   5.7755 0.8440304 8.383115 
1 1 1   12   35   11 o   20.944   5.9237   3.3474   3.8346  -2.4615   7.5472   5.3688   4.4520   19.308   8.7987   22.580   7.9336 -3.271410 11.84735 
1 1 1   12   35   12 o   27.206   5.4274   8.7861   3.5745   13.438   4.6357   1.9646   5.6135   34.570   6.9493   19.842   8.3386 14.72789 10.85476 
1 1 1   12   35   13 o   57.696   3.6154   35.455   4.1011   32.605   6.2325   37.631   5.4463   55.312   5.6339   60.080   4.5326 -4.767464 7.230834 
1 1 1   12   35   14 o   53.008   3.4042   29.595   3.5942   30.902   4.9450   28.132   5.2333   54.389   4.5460   51.627   5.0684 2.761963 6.808416 
1 1 1   12   35   15 o   26.232   5.4090   7.5108   2.8963   6.1982   3.5556   10.100   4.9933   23.350   7.0358   29.114   8.2174 -5.763227 10.81796 
1 1 1   12   35   16 o   64.188   3.1340   43.145   4.0129   45.519   5.5994   40.637   5.7541   66.128   4.2337   62.247   4.6220 3.881256 6.267919 
1 1 1   12   35   17 o   24.718   5.1119   6.4883   2.7574   3.9850   3.5519   10.286   4.3746   19.726   7.0706   29.710   7.3848 -9.984276 10.22389 
1 1 1   12   35   18 o   39.256   4.2157   16.527   3.1983   15.800   4.0061   17.804   5.3111   38.465   5.2075   40.048   6.6309 -1.582569 8.431316 
1 1 1   12   35   19 o   17.443   5.0360   1.5704   2.8565  -0.3859   3.8493   3.9678   4.2613   14.808   6.5559   20.078   7.6462 -5.270486 10.07191 
1 1 1   12   35   20 o   29.500   5.1658   10.075   2.9897   9.1285   3.8499   11.513   4.7452   27.975   6.9121   31.025   7.6789 -3.049919 10.33161 
1 1 1   12   35   21 o   49.138   4.1899   26.440   4.1043   27.399   6.0910   25.642   5.5546   49.810   6.1142   48.466   5.7305 1.344456 8.379859 
1 1 1   12   35   22 o   18.732   4.5186   2.8260   2.7385  -6.1765   4.8043   7.1586   3.3329   12.742   6.1620   24.721   6.6107 -11.97938 9.037217 
1 1 1   12   35   23 o   16.512   4.5170   1.8238   2.3753   4.4132   3.1771  -1.4578   3.5767   19.789   6.7198   13.235   6.0381 6.554421 9.034096 
1 1 1   12   35   24 o   17.341   4.7427   2.6900   2.3001   2.0197   2.9623   3.7077   3.6499   15.800   6.2800   18.881   7.1087 -3.080254 9.485415 
1 1 1   12   35   25 o   30.622   5.3984   10.459   2.7115   9.7194   2.9922   13.858   6.4122   29.434   5.2739   31.810   9.4211 -2.376209 10.79683 
1 1 1   12   35   26 o   17.086   4.7151   2.6048   2.2587   2.1617   2.8344   3.3756   3.7387   15.773   6.1812   18.399   7.1219 -2.626513 9.430207 
1 1 1   12   35   27 o   15.723   4.4697   2.0873   2.0018   2.4542   2.2970   0.9289   4.0816   15.540   5.6744   15.905   6.9074 -0.3654795 8.939319 
1 1 1   12   35   28 o   36.717   4.0140   14.107   2.7851   11.586   3.3365   19.901   5.0577   32.156   5.1879   41.278   6.1264 -9.121994 8.027914 
1 1 1   12   35   29 o   12.420   3.9787  -0.3812   1.6732  -0.5539   1.8569   0.3645   3.8581   9.9370   4.4669   14.904   6.5854 -4.966874 7.957451 
1 1 1   12   35   30 o   40.755   3.3969   16.138   2.5227   13.133   2.9243   24.882   4.9880   34.769   4.2053   46.740   5.3359 -11.97073 6.793797 
1 1 1   12   35   31 o   15.723   4.0766   1.8738   1.1286   1.5566   1.1910   4.6665   3.5339   12.156   4.1143   19.291   7.0389 -7.134624 8.153136 
1 1 1   12   35   32 o   45.118   5.8584   20.210   4.3891   14.156   4.8513   47.517   10.304   32.524   7.5893   57.712   8.9267 -25.18802 11.71683 
1 1 1   12   35   33 f   26.057   8.1612   10.090   4.7223   10.090   4.7223  ?   ?    26.057   8.1612  ?   ?       ?      ? 
1 1 1   12   36    0 o   64.791   3.3046   43.399   5.9928   43.399   5.9928   43.399   5.9928   64.791   4.6734   64.791   4.6734 -0.000000 0.000000 
1 1 1   12   36    1 o   17.216   5.0679   1.0455   2.9299  -0.4453   4.0758   2.6397   4.2146   15.503   6.8166   18.928   7.5011 -3.425177 10.13571 
1 1 1   12   36    2 o   74.975   3.0377   58.085   4.5473   60.269   6.3352   55.764   6.5308   76.513   4.1400   73.437   4.4466 3.076447 6.075476 
1 1 1   12   36    3 o   63.774   3.1876   42.341   4.0389   45.108   5.5361   39.193   5.9057   66.165   4.1836   61.383   4.8105 4.781677 6.375205 
1 1 1   12   36    4 o   64.809   3.2305   43.574   4.1817   44.126   5.7903   42.973   6.0457   65.305   4.4332   64.313   4.7002 0.9927902 6.461097 
1 1 1   12   36    5 o   75.222   3.0137   58.651   4.4963   49.885   6.3214   67.627   6.3968   69.340   4.5583   81.105   3.9435 -11.76447 6.027364 
1 1 1   12   36    6 o   34.672   4.6663   13.282   3.1125   14.349   4.5565   12.350   4.2616   36.010   6.5705   33.334   6.6277 2.676113 9.332610 
1 1 1   12   36    7 o   61.658   3.1551   39.392   3.8850   42.479   5.6343   36.594   5.3641   63.986   4.4027   59.330   4.5205 4.655830 6.310265 
1 1 1   12   36    8 o   82.263   3.4155   70.839   5.6192   71.077   7.9878   70.605   7.9063   82.387   4.8477   82.139   4.8128 0.2472305 6.831045 
1 1 1   12   36    9 o   82.283   3.5158   71.290   5.7642   69.563   8.4558   72.789   7.8784   81.154   5.2098   83.411   4.7226 -2.257263 7.031691 
1 1 1   12   36   10 o   29.374   5.4830   10.928   3.5068   5.2402   5.8580   14.105   4.3780   23.126   8.9222   35.622   6.3755 -12.49641 10.96601 
1 1 1   12   36   11 o   34.647   5.8199   14.006   3.8089   13.560   4.6663   14.897   6.5936   34.533   7.0003   34.761   9.2994 -0.2275238 11.63975 
1 1 1   12   36   12 o   26.722   5.3961   8.1999   2.9994   9.4724   4.6353   7.2833   3.9340   28.329   7.8920   25.114   7.3613 3.214819 10.79228 
1 1 1   12   36   13 o   15.148   4.7329  -0.5747   2.8352  -1.6169   3.9207   0.5677   4.1048   14.030   6.3796   16.265   6.9930 -2.234736 9.465826 
1 1 1   12   36   14 o   44.007   4.6359   20.743   3.9681   23.658   6.5567   19.058   4.9846   46.027   7.1226   41.986   5.9360 4.041267 9.271894 
1 1 1   12   36   15 o   53.237   3.3936   30.065   3.5877   33.705   5.0482   26.349   5.0998   56.706   4.4512   49.767   5.1237 6.939022 6.787126 
1 1 1   12   36   16 o   77.187   2.8779   62.158   4.4419   61.475   6.2101   62.873   6.3562   76.773   4.0444   77.600   4.0954 -0.8272705 5.755881 
1 1 1   12   36   17 o   25.084   5.5279   7.4370   3.0729   6.5684   4.2076   8.4300   4.4985   23.690   7.7332   26.477   7.9011 -2.787334 11.05572 
1 1 1   12   36   18 o   25.547   5.1616   8.6057   3.1572   11.407   3.7147   1.3178   5.9917   31.847   6.0507   19.247   8.3640 12.59962 10.32317 
1 1 1   12   36   19 o   39.741   5.2751   19.038   4.0067   23.294   5.4599   14.072   5.8981   46.026   5.9313   33.456   8.7251 12.57055 10.55029 
1 1 1   12   36   20 o   67.711   2.9412   47.916   3.9509   45.725   5.2195   50.857   6.0460   66.077   3.9496   69.346   4.3593 -3.269424 5.882397 
1 1 1   12   36   21 o   22.047   5.1070   4.8865   2.7089   2.1914   3.4485   9.2289   4.3773   16.733   6.7288   27.362   7.6844 -10.62870 10.21407 
1 1 1   12   36   22 o   57.401   3.8215   36.627   4.2986   29.354   6.1441   43.601   6.0163   51.138   6.0073   63.663   4.7251 -12.52514 7.642963 
1 1 1   12   36   23 o   59.234   3.6249   38.577   4.1860   36.942   6.5887   39.684   5.4205   57.556   5.7237   60.912   4.4495 -3.355610 7.249727 
1 1 1   12   36   24 o   21.639   5.8372   4.8636   3.2342   3.8921   3.8205   7.3201   6.0752   19.183   7.2590   24.096   9.1433 -4.912786 11.67446 
1 1 1   12   36   25 o   35.403   4.6360   14.776   3.1987   14.271   4.6830   15.217   4.3794   34.237   7.0794   36.570   5.9878 -2.332760 9.272052 
1 1 1   12   36   26 o   19.700   4.8993   4.6043   2.3690   4.6491   3.0446   4.5357   3.7714   19.719   6.5781   19.681   7.2623 0.3750229E-01 9.798656 
1 1 1   12   36   27 o   20.560   4.8070   4.8081   2.0868   4.2883   2.4178   6.3265   4.1321   19.016   5.8164   22.103   7.6550 -3.087221 9.614006 
1 1 1   12   36   28 o   13.166   4.0189   0.7705   1.6890   1.2136   1.8690  -1.2030   3.9444   12.587   4.9929   13.746   6.2990 -1.158699 8.037796 
1 1 1   12   36   29 o   18.496   5.1701   3.9070   2.1953   4.3048   2.2597  -2.7771   9.2631   18.920   5.5897   18.071   8.6991 0.8485909 10.34016 
1 1 1   12   36   30 o   37.847   6.9771   16.776   4.3703   12.757   4.8093   35.829   10.470   30.517   7.8392   45.178   11.544 -14.66038 13.95416 
1 1 1   12   36   31 o   22.139   6.8050   6.6164   5.1971   4.9251   6.1876   10.668   9.5763   20.134   8.6186   24.144   10.533 -4.010679 13.60996 
1 1 1   12   37    0 o   44.272   4.0876   21.239   4.9797   21.239   4.9797   21.239   4.9797   44.272   5.7807   44.272   5.7807 -0.000000 0.000000 
1 1 1   12   37    1 o   32.680   5.1305   12.284   3.2791   14.330   4.6333   10.232   4.6413   35.743   6.7282   29.617   7.7472 6.125937 10.26100 
1 1 1   12   37    2 o   36.700   4.7915   15.113   3.3839   15.344   4.8522   14.894   4.7216   36.953   6.8217   36.447   6.7304 0.5062714 9.582985 
1 1 1   12   37    3 o   67.402   3.1307   47.376   4.2153   48.631   5.8755   46.046   6.0510   68.402   4.2948   66.402   4.5564 2.000755 6.261451 
1 1 1   12   37    4 o   19.240   5.2655   2.9956   2.8585   4.5002   4.4887   1.9690   3.7076   21.257   7.9070   17.223   6.9557 4.033918 10.53104 
1 1 1   12   37    5 f   41.765   4.0269   18.829   3.3113   17.626   5.0341   19.746   4.3962   40.299   6.2459   43.231   5.0846 -2.931911 8.053798 
1 1 1   12   37    6 o   77.649   3.2403   63.149   4.9768   63.414   6.5860   62.795   7.5986   78.106   4.2161   77.193   4.9218 0.9126663 6.480685 
1 1 1   12   37    7 o   74.923   3.0650   58.732   4.5558   60.544   6.1328   56.502   6.8051   76.435   4.0118   73.410   4.6350 3.024933 6.130063 
1 1 1   12   37    8 o   21.010   5.3217   4.0718   3.0057   7.2720   4.4069   1.2883   4.1100   25.017   7.8934   17.002   7.1397 8.015135 10.64337 
1 1 1   12   37    9 o   46.356   5.1180   24.223   4.5610   19.397   6.2937   29.561   6.6189   40.692   8.0189   52.019   6.3620 -11.32647 10.23609 
1 1 1   12   37   10 f   18.181   5.6679   0.1182   3.9783   0.3587   5.1733  -0.2297   6.2234   17.698   7.7312   18.664   8.2902 -0.9658871 11.33575 
1 1 1   12   37   11 o   23.473   5.8055   6.3297   3.3876   3.3277   6.3105   7.5451   4.0152   21.485   8.9236   25.461   7.4285 -3.976688 11.61091 
1 1 1   12   37   12 o   16.738   4.9426   1.4061   2.7585   1.6445   3.9961   1.1892   3.8125   17.123   7.1060   16.352   6.8719 0.7715034 9.885280 
1 1 1   12   37   13 o   30.553   5.1897   10.905   3.1354   9.3310   4.2412   12.803   4.6559   28.040   7.4388   33.067   7.2386 -5.027451 10.37946 
1 1 1   12   37   14 o   51.539   3.5752   28.389   3.6827   28.991   5.1575   27.764   5.2604   52.169   4.9431   50.908   5.1665 1.260117 7.150346 
1 1 1   12   37   15 f   46.181   3.9719   23.130   3.6674   22.593   5.2007   23.661   5.1724   45.593   5.7034   46.770   5.5296 -1.177521 7.943860 
1 1 1   12   37   16 f   49.782   3.7987   26.532   3.6340   17.970   4.8942   37.052   5.4252   40.390   6.0587   59.175   4.5840 -18.78549 7.597445 
1 1 1   12   37   17 o   84.584   2.9727   75.312   5.0215   76.836   6.9662   73.663   7.2450   85.607   4.0687   83.560   4.3352 2.046791 5.945464 
1 1 1   12   37   18 o   67.396   3.0478   47.885   4.0984   45.888   5.5691   50.245   6.0533   65.941   4.2227   68.850   4.3960 -2.908630 6.095580 
1 1 1   12   37   19 o   21.028   5.2446   4.6093   2.9880   7.8532   4.2116   1.3216   4.2399   25.268   7.6663   16.789   7.1588 8.479204 10.48911 
1 1 1   12   37   20 o   26.628   5.5358   8.8613   3.0710   8.8875   3.8033   8.8122   5.2059   27.141   6.9708   26.116   8.6018 1.025280 11.07167 
1 1 1   12   37   21 f   15.630   4.7790   0.6527   2.7746  -0.5252   4.0092   1.7355   3.8439   14.673   6.5809   16.587   6.9316 -1.913193 9.557943 
1 1 1   12   37   22 o   31.153   5.9229   13.388   3.9156   9.0674   6.5837   15.752   4.8707   25.969   9.5927   36.338   6.9501 -10.36933 11.84586 
1 1 1   12   37   23 o   20.487   4.9464   4.5642   3.1844  -5.9054   6.0541   8.5686   3.7442   14.549   7.0107   26.424   6.9798 -11.87495 9.892854 
1 1 1   12   37   24 o   15.871   4.8437   1.1156   2.7821   1.6657   4.2226   0.6937   3.6984   16.688   7.1310   15.054   6.5569 1.634413 9.687321 
1 1 1   12   37   25 o   41.126   4.7123   20.331   3.3751   20.250   4.0171   20.523   6.2239   42.893   4.6827   39.358   8.1789 3.535320 9.424561 
1 1 1   12   37   26 o   16.513   5.1057   1.7180   2.6731   2.4702   2.8602  -3.4737   7.5143   16.020   6.2234   17.005   8.0959 -0.9850197 10.21146 
1 1 1   12   37   27 o   20.344   5.7979   4.2595   2.3416   4.1752   2.4133   5.6155   9.6798   18.649   5.8328   22.039   10.022 -3.389614 11.59573 
1 1 1   12   37   28 o   39.888   7.1220   22.113   4.9917   18.822   5.6760   33.346   10.486   37.336   7.8497   42.439   11.886 -5.103252 14.24390 
1 1 1   12   37   29 o   24.096   4.9944   6.7649   2.2095   6.0082   2.4822   9.6515   4.8482   22.332   5.5701   25.861   8.2915 -3.529415 9.988717 
1 1 1   12   37   30 o   27.518   5.2354   10.233   3.4868   3.4529   4.7670   18.034   5.1135   18.031   7.6358   37.006   7.1647 -18.97528 10.47082 
1 1 1   12   38    0 o   21.835   6.8894   7.4677   4.4861   7.4677   4.4861   7.4677   4.4861   21.835   9.7431   21.835   9.7431 -0.000000 0.000000 
1 1 1   12   38    1 o   27.444   5.3107   8.8313   3.1743   12.212   4.4353   5.2810   4.5451   32.662   6.9923   22.226   7.9951 10.43606 10.62139 
1 1 1   12   38    2 o   48.487   4.3763   25.796   4.1389   26.820   5.3819   24.314   6.4750   50.161   5.3646   46.812   6.9160 3.349205 8.752667 
1 1 1   12   38    3 o   52.120   3.6194   28.835   3.7640   26.684   5.3239   30.985   5.3223   50.057   5.3178   54.184   4.9113 -4.126675 7.238820 
1 1 1   12   38    4 o   27.340   5.4225   8.6892   3.2697   5.0621   4.6027   12.385   4.6458   21.958   8.0310   32.722   7.2882 -10.76469 10.84507 
1 1 1   12   38    5 o   39.379   5.1345   18.348   3.7447   20.391   4.7465   14.979   6.0941   43.671   5.4344   35.086   8.7132 8.584633 10.26904 
1 1 1   12   38    6 o   53.837   3.4810   30.688   3.7417   30.352   5.4321   30.992   5.1614   53.460   5.0805   54.214   4.7602 -0.7537575 6.962074 
1 1 1   12   38    7 o   34.064   4.8322   13.328   3.1684   12.677   4.6509   13.891   4.3281   33.010   7.2421   35.118   6.3993 -2.107841 9.664322 
1 1 1   12   38    8 o   20.406   5.5461   3.7713   3.1025   5.4626   5.0829   2.7670   3.9168   22.531   8.4075   18.281   7.2354 4.249521 11.09221 
1 1 1   12   38    9 o   75.646   3.5410   60.666   5.0641   59.901   6.2206   62.169   8.7198   75.716   4.1079   75.575   5.7689 0.1410446 7.082022 
1 1 1   12   38   10 o   41.398   4.3080   18.684   3.5445   20.212   5.3864   17.517   4.7074   42.749   6.3001   40.047   5.8773 2.702332 8.615916 
1 1 1   12   38   11 o   32.444   5.2955   12.908   3.4337   9.4064   5.4335   15.237   4.4306   27.565   8.7717   37.323   5.9354 -9.758461 10.59109 
1 1 1   12   38   12 o   91.529   3.2143   87.501   5.7754   93.420   9.1941   83.644   7.4227   93.657   4.9084   89.401   4.1513 4.255531 6.428527 
1 1 1   12   38   13 o   35.828   5.4725   15.193   3.7159   16.096   6.0742   14.653   4.6974   36.042   8.5455   35.615   6.8387 0.4268646 10.94500 
1 1 1   12   38   14 o   44.445   4.0030   21.684   3.5409   23.340   4.9310   19.922   5.0880   46.432   5.3099   42.458   5.9918 3.974529 8.006029 
1 1 1   12   38   15 o   38.454   4.5199   16.743   3.3901   15.001   4.6768   18.672   4.9211   35.908   6.7602   41.000   6.0014 -5.092365 9.039757 
1 1 1   12   38   16 o   63.907   3.2258   43.466   4.1092   42.351   5.5609   44.806   6.0987   63.143   4.4034   64.670   4.7153 -1.527348 6.451657 
1 1 1   12   38   17 o   23.467   5.5787   6.6602   3.3883   2.6679   5.1762   9.6532   4.4819   19.095   8.0151   27.839   7.7618 -8.744558 11.15743 
1 1 1   12   38   18 o   49.140   4.0959   26.472   3.9755   21.560   5.2749   32.931   6.0485   43.744   6.0294   54.537   5.5454 -10.79301 8.191751 
1 1 1   12   38   19 o   32.211   5.6009   12.873   3.5309   12.062   4.5522   14.097   5.5945   31.372   7.3718   33.050   8.4343 -1.677670 11.20182 
1 1 1   12   38   20 o   24.431   5.4020   7.2555   3.2131   3.3540   4.5832   11.026   4.5057   19.096   7.7249   29.765   7.5534 -10.66840 10.80403 
1 1 1   12   38   21 o   34.571   4.6827   14.542   3.0273   15.821   3.8396   12.442   4.9214   37.950   5.0588   31.191   7.8815 6.758564 9.365314 
1 1 1   12   38   22 o   23.515   4.9258   7.4124   2.8619   10.207   3.5356   2.1025   4.8739   29.248   6.2295   17.782   7.6319 11.46522 9.851542 
1 1 1   12   38   23 o   25.670   6.6659   7.4604   3.5229   5.9252   3.8401   15.618   8.8522   21.573   7.3878   29.767   11.098 -8.193701 13.33189 
1 1 1   12   38   24 o   14.058   4.6650  -1.5284   2.8862  -0.8154   3.2729  -4.0219   6.1205   12.889   5.8523   15.226   7.2662 -2.336353 9.329927 
1 1 1   12   38   25 o   16.642   5.2504   0.0891   3.6291  -2.7668   4.8660   3.6690   5.4479   14.031   6.6108   19.254   8.1588 -5.222847 10.50088 
1 1 1   12   38   26 o   18.456   5.8732   1.9318   2.6369   1.4316   2.7450   7.9072   9.4872   14.152   5.8823   22.760   10.168 -8.607593 11.74649 
1 1 1   12   38   27 o   20.636   4.6856   5.6161   2.2377   6.4057   2.6919   3.8503   4.0257   22.891   5.8558   18.382   7.3163 4.509678 9.371163 
1 1 1   12   38   28 o   20.900   4.7273   5.5794   2.1012   5.5950   2.4337   5.5338   4.1644   21.427   5.6123   20.374   7.6086 1.053598 9.454537 
1 1 1   12   39    0 o   67.145   3.2677   46.985   6.1463   46.985   6.1463   46.985   6.1463   67.145   4.6212   67.145   4.6212 -0.000000 0.000000 
1 1 1   12   39    1 o   93.480   2.9701   91.307   5.5435   98.992   8.0269   84.299   7.6650   97.308   4.1245   89.652   4.2749 7.656013 5.940193 
1 1 1   12   39    2 o   28.347   5.7729   9.7747   3.4664   8.5794   4.8403   11.033   4.9667   26.572   8.2506   30.123   8.0766 -3.550817 11.54572 
1 1 1   12   39    3 o   43.133   4.3423   20.432   3.7395   19.737   5.1117   21.232   5.4848   42.419   6.0252   43.847   6.2545 -1.427341 8.684619 
1 1 1   12   39    4 o   32.308   5.3710   12.653   3.3863   11.062   5.3384   13.724   4.3804   29.908   8.5143   34.709   6.5497 -4.800755 10.74205 
1 1 1   12   39    5 o   18.361   5.2866   2.2908   3.1223   3.8106   4.3195   0.6277   4.5186   19.924   7.6668   16.798   7.2810 3.126049 10.57324 
1 1 1   12   39    6 f   26.299   5.6601   8.3046   3.2034   8.4137   5.0762   8.2324   4.1296   26.286   8.4898   26.312   7.4879 -0.2646255E-01 11.32016 
1 1 1   12   39    7 o   63.750   3.5701   42.731   4.4210   46.468   7.2722   40.540   5.5681   65.495   5.5517   62.004   4.4901 3.490929 7.140208 
1 1 1   12   39    8 o   23.453   5.4616   6.4508   3.0059   5.3154   4.3689   7.4715   4.1422   21.872   7.8415   25.035   7.6043 -3.163361 10.92311 
1 1 1   12   39    9 o   61.730   4.2131   41.069   5.1473   35.271   6.7403   49.181   7.9727   56.616   5.9527   66.843   5.9637 -10.22743 8.426167 
1 1 1   12   39   10 o   40.405   5.0657   20.101   3.7725   13.793   5.8372   24.627   4.9437   33.021   8.7116   47.789   5.1725 -14.76789 10.13148 
1 1 1   12   39   11 o   44.247   3.8398   21.267   3.3762   21.900   5.0931   20.772   4.5092   44.644   5.7042   43.850   5.1417 0.7934570 7.679509 
1 1 1   12   39   12 o   31.206   5.7039   11.868   3.5048   13.379   5.7313   10.966   4.4297   32.313   8.6816   30.099   7.4005 2.214035 11.40782 
1 1 1   12   39   13 o   37.768   6.8154   18.569   4.3418   19.955   10.727   18.297   4.7481   34.954   12.312   40.582   5.8500 -5.627506 13.63071 
1 1 1   12   39   14 o   50.621   6.4665   38.203   5.0948   22.807   10.296   43.195   5.8630   37.754   12.081   63.488   4.6174 -25.73433 12.93308 
1 1 1   12   39   15 o   41.196   4.9855   19.910   3.9599   20.939   6.1511   19.181   5.1749   41.340   7.7262   41.053   6.3027 0.2872887 9.970913 
1 1 1   12   39   16 o   24.313   5.3708   7.4053   2.9279   8.2088   3.8451   6.2966   4.5170   25.903   7.1787   22.723   7.9905 3.180191 10.74161 
1 1 1   12   39   17 o   34.951   5.4088   14.925   3.5150   14.884   4.2468   15.016   6.2631   36.455   5.8248   33.447   9.1156 3.007557 10.81770 
1 1 1   12   39   18 o   46.513   3.9779   24.438   3.4996   25.213   4.3692   23.052   5.8455   48.424   4.5114   44.602   6.5529 3.821445 7.955737 
1 1 1   12   39   19 o   20.508   6.2359   2.9286   3.2588   2.2561   3.4818   7.6801   9.2544   16.559   6.7188   24.457   10.507 -7.898212 12.47172 
1 1 1   12   39   20 o   63.567   4.1065   43.738   5.0600   32.641   6.4027   62.198   8.2581   53.102   6.0286   74.032   5.5774 -20.92945 8.212917 
1 1 1   12   39   21 o   25.757   5.8530   9.3071   3.3461   9.7660   3.8780   7.9705   6.6191   27.806   6.9784   23.707   9.3986 4.098541 11.70609 
1 1 1   12   39   22 f   52.512   4.8692   31.551   4.7857   22.049   6.1105   46.625   7.6967   41.696   7.6099   63.329   6.0768 -21.63308 9.738500 
1 1 1   12   39   23 o   18.997   4.9055   3.8517   2.6371   0.9287   3.7072   6.8460   3.7522   15.082   6.5669   22.911   7.2891 -7.829110 9.810995 
1 1 1   12   39   24 o   14.347   4.3727   1.0248   2.2810   0.8803   3.2755   1.1609   3.1782   14.264   6.1912   14.429   6.1768 -0.1644850 8.745464 
1 1 1   12   39   25 o   23.029   4.8827   7.1892   2.5849   8.9755   3.3454   4.5429   4.0719   26.820   6.3308   19.238   7.4353 7.582615 9.765398 
1 1 1   12   39   26 o   31.466   5.4890   14.001   3.5903   9.5267   5.1988   18.081   4.9643   25.196   8.5959   37.736   6.8282 -12.54012 10.97792 
1 1 1   12   40    0 o   62.040   4.1824   41.431   7.2157   41.431   7.2157   41.431   7.2157   62.040   5.9148   62.040   5.9148 -0.000000 0.000000 
1 1 1   12   40    1 o   76.375   3.4557   63.259   5.1859   69.588   6.9875   55.499   7.7376   81.251   4.2999   71.499   5.4110 9.752083 6.911464 
1 1 1   12   40    2 o   57.762   3.3656   35.571   3.8754   35.801   5.7174   35.375   5.2712   57.791   4.9467   57.734   4.5651 0.5713654E-01 6.731223 
1 1 1   12   40    3 o   49.560   5.1280   28.399   4.4732   28.689   8.1483   28.274   5.3517   47.983   8.8207   51.136   5.2328 -3.153130 10.25610 
1 1 1   12   40    4 o   25.840   5.9086   8.6649   3.6532   4.6127   6.6174   10.441   4.3813   22.253   9.1838   29.427   7.4368 -7.174397 11.81725 
1 1 1   12   40    5 o   31.150   6.1249   11.725   3.7489   14.558   6.6829   10.424   4.5286   33.067   9.5631   29.234   7.6553 3.833059 12.24971 
1 1 1   12   40    6 o   21.958   6.8304   3.4597   3.8518   2.4214   13.560   3.5509   4.0173   24.813   11.493   19.103   7.3849 5.709629 13.66073 
1 1 1   12   40    7 o   35.863   5.7257   14.122   3.7611   21.867   7.0164   10.999   4.4553   41.615   8.7112   30.112   7.4331 11.50257 11.45149 
1 1 1   12   40    8 o   27.809   6.9251   10.390   4.8004   9.4344   6.7140   11.389   6.8663   26.746   9.7077   28.873   9.8787 -2.127045 13.85024 
1 1 1   12   40    9 o   77.506   4.3149   67.793   5.7832   66.032   11.253   68.425   6.7417   74.583   7.5438   80.430   4.1911 -5.847168 8.629847 
1 1 1   12   40   10 o   29.484   5.6095   11.802   3.6145   6.6410   6.0385   14.683   4.5121   23.534   9.0631   35.434   6.6127 -11.90018 11.21905 
1 1 1   12   40   11 o   35.102   5.9569   15.704   3.9177   15.608   4.7137   15.919   7.0451   36.411   6.7258   33.793   9.8336 2.617996 11.91375 
1 1 1   12   40   12 o   34.132   6.6843   14.964   4.0070   14.367   4.4080   17.803   9.6144   35.014   6.5375   33.249   11.661 1.765282 13.36858 
1 1 1   12   40   13 f   43.917   6.4450   19.195   4.6428   14.366   5.1537   39.994   10.695   34.008   7.7476   53.827   10.302 -19.81810 12.89001 
1 1 1   12   40   14 o   42.314   6.6297   21.985   4.3395   20.954   4.7580   27.085   10.581   43.525   5.4658   41.104   12.080 2.421654 13.25943 
1 1 1   12   40   15 o   25.376   8.4749   8.4027   5.0534   8.4027   5.0534  ?   ?    25.376   8.4749  ?   ?       ?      ? 
1 1 1   12   40   16 o   23.797   7.2424   6.1910   5.5617   5.1800   6.3963   9.3250   11.261   21.779   9.0112   25.814   11.341 -4.034937 14.48489 
1 1 1   12   40   17 o   30.885   6.0169   12.886   3.5316   12.855   4.0174   12.994   7.4089   32.846   6.3417   28.923   10.227 3.923187 12.03384 
1 1 1   12   40   18 o   15.696   4.7593   1.3276   2.6801   2.0696   3.4336   0.1704   4.2877   16.085   6.6229   15.306   6.8366 0.7785053 9.518512 
1 1 1   12   40   19 f   17.825   4.9557   3.2301   2.5998   2.5062   3.5662   4.0511   3.7980   16.747   6.7980   18.903   7.2128 -2.155787 9.911448 
1 1 1   12   40   20 o   29.801   5.5379   11.986   3.4908   8.3233   5.0943   15.229   4.7930   24.621   8.5022   34.981   7.0982 -10.35987 11.07573 
1 1 1   12   40   21 o   18.032   4.7126   2.6824   2.6092  -1.3643   3.6202   7.0570   3.7640   12.929   5.9691   23.136   7.2942 -10.20692 9.425241 
1 1 1   12   40   22 o   30.168   4.9694   11.970   2.9691   13.895   4.1033   9.8534   4.3016   33.537   6.3484   26.800   7.6472 6.737144 9.938896 
1 1 1   12   40   23 o   22.500   5.6996   7.0018   3.2457   7.9336   4.8900   6.2680   4.3393   23.486   8.3084   21.514   7.8048 1.972532 11.39930 
1 1 1   12   40   24 o   35.417   4.7387   15.799   3.2764   14.524   4.7046   17.000   4.5657   33.234   7.2774   37.600   6.0713 -4.366520 9.477441 
1 1 1   12   40   25 o   25.815   5.3743   9.5910   3.0227   10.870   4.0682   8.0145   4.5164   28.342   7.1684   23.289   8.0090 5.052570 10.74852 
1 1 1   12   41    0 o   27.773   8.4429   12.923   6.7541   12.923   6.7541   12.923   6.7541   27.773   11.940   27.773   11.940 -0.000000 0.000000 
1 1 1   12   41    1 o   21.243   6.7177   2.2315   5.2885   3.2011   10.281   1.8826   6.1670   23.112   10.443   19.374   8.4525 3.738304 13.43532 
1 1 1   12   41    2 o   52.453   5.6299   33.883   5.6310   38.789   7.7514   28.402   8.1939   58.044   6.6772   46.861   9.0663 11.18328 11.25978 
1 1 1   12   41    3 f   28.761   5.1625   11.141   3.9031   17.469   4.8578  -0.3845   6.5557   39.312   6.1786   18.211   8.2723 21.10113 10.32498 
1 1 1   12   41    4 o   45.570   5.3376   24.238   4.3928   22.977   5.2858   27.054   7.8982   45.356   5.8269   45.784   8.9445 -0.4276695 10.67511 
1 1 1   12   41    5 o   37.381   6.4597   19.026   4.7928   20.892   6.1819   16.214   7.5883   41.243   7.7791   33.518   10.315 7.724304 12.91945 
1 1 1   12   41    6 o   53.383   6.2655   30.488   5.3518   26.218   5.9422   48.829   12.315   48.090   6.1782   58.676   10.902 -10.58571 12.53106 
1 1 1   12   41    7 o   24.877   6.9588   7.2469   4.2079   7.0936   4.5348   8.1967   11.289   23.845   8.0282   25.910   11.369 -2.064699 13.91759 
1 1 1   12   41    8 o   48.205   7.1171   29.019   5.5330   26.996   6.1831   37.148   12.396   48.617   6.3590   47.793   12.735 0.8240051 14.23426 
1 1 1   12   41    9 o   15.412   5.3038  -3.6722   3.6860  -2.8157   3.9708  -9.0083   9.9116   12.920   6.0591   17.903   8.7068 -4.983471 10.60762 
1 1 1   12   41   10 f   29.314   5.4198   11.077   3.2818   13.005   4.3236   8.4553   5.0407   33.064   6.7715   25.564   8.4643 7.500284 10.83960 
1 1 1   12   41   11 o   48.932   4.0818   27.371   3.8540   29.603   5.0135   24.147   6.0260   52.243   4.7982   45.620   6.6046 6.623680 8.163539 
1 1 1   12   41   12 f   25.582   5.2537   8.2647   2.9236   6.2657   4.1943   10.154   4.0774   22.476   7.7193   28.688   7.1288 -6.211853 10.50746 
1 1 1   12   41   13 o   54.333   3.8121   31.482   4.0405   24.265   5.1553   42.976   6.5056   46.455   5.5487   62.211   5.2287 -15.75568 7.624135 
1 1 1   12   41   14 o   20.914   5.4861   5.3977   3.0882   6.2969   3.7851   3.6075   5.3406   22.332   7.3347   19.495   8.1603 2.836927 10.97214 
1 1 1   12   41   15 o   54.656   3.5009   32.906   3.8099   29.618   5.1205   36.984   5.7024   51.614   4.9604   57.698   4.9416 -6.083805 7.001775 
1 1 1   12   41   16 o   38.786   4.3805   17.136   3.2394   12.876   4.2010   23.385   5.0876   32.361   6.7156   45.212   5.6264 -12.85056 8.761021 
1 1 1   12   41   17 o   22.150   5.6102   6.3106   3.1620   6.3788   4.4656   6.2420   4.4778   22.240   7.9324   22.059   7.9356 0.1815624 11.22035 
1 1 1   12   41   18 o   25.693   5.6106   9.4522   4.0846  -0.4502   6.8372   14.947   5.0934   17.604   8.1564   33.781   7.7064 -16.17617 11.22123 
1 1 1   12   41   19 o   20.527   5.2708   5.1464   2.8416   7.7607   4.3552   3.2084   3.7498   23.608   7.8676   17.446   7.0161 6.162220 10.54161 
1 1 1   12   41   20 o   17.393   5.0574   2.4253   3.0025   5.4382   4.2857  -0.4788   4.2078   20.387   7.6960   14.399   6.5636 5.988057 10.11483 
1 1 1   12   41   21 o   41.832   5.1500   21.875   3.8629   24.103   6.9762   20.890   4.6390   41.201   8.7322   42.462   5.4626 -1.260506 10.30003 
1 1 1   12   41   22 o   19.170   5.3853   4.5341   3.0757   3.7682   5.0468   4.9866   3.8794   18.666   7.8783   19.674   7.3444 -1.008221 10.77067 
1 1 1   12   41   23 o   27.287   4.5318   9.3651   2.7645   4.0160   3.7213   15.953   4.1298   18.067   7.0821   36.506   5.6563 -18.43938 9.063665 
1 1 1   12   42    0 o   35.369   6.5430   16.227   5.6435   16.227   5.6435   16.227   5.6435   35.369   9.2532   35.369   9.2532 -0.000000 0.000000 
1 1 1   12   42    1 o   41.436   5.2386   20.351   4.2139   25.021   6.4032   16.783   5.5966   46.201   6.9297   36.670   7.8583 9.531075 10.47727 
1 1 1   12   42    2 o   22.615   5.8259   6.1319   3.4985   4.2431   5.0168   7.9200   4.8813   20.374   8.1479   24.855   8.3293 -4.480759 11.65183 
1 1 1   12   42    3 o   29.727   6.1596   12.129   4.0483   8.9298   6.3649   14.302   5.2462   25.767   9.4422   33.687   7.9126 -7.920052 12.31923 
1 1 1   12   42    4 o   32.948   6.1654   14.956   4.2059   11.676   6.7849   17.002   5.3599   28.647   9.8199   37.249   7.4579 -8.602667 12.33085 
1 1 1   12   42    5 o   66.403   3.5280   48.007   4.6571   49.773   7.0231   46.622   6.2218   67.218   5.2241   65.589   4.7431 1.629433 7.056056 
1 1 1   12   42    6 o   18.881   5.8289   2.1277   3.8809   2.3797   4.5692   1.4751   7.3531   17.959   7.5341   19.803   8.8961 -1.843876 11.65779 
1 1 1   12   42    7 f   55.554   5.0937   38.503   5.1195   44.425   6.6430   29.841   8.0337   63.341   5.2439   47.766   8.7342 15.57418 10.18745 
1 1 1   12   42    8 o   63.477   3.7030   45.926   4.5289   37.006   6.8492   52.856   6.0370   56.820   6.0271   70.134   4.3039 -13.31427 7.406059 
1 1 1   12   42    9 o   62.754   3.6308   43.563   4.5458   45.947   6.7204   41.553   6.1720   64.210   5.2332   61.298   5.0345 2.911892 7.261695 
1 1 1   12   42   10 o   16.730   5.1187   0.8935   3.1866   3.7472   4.8751  -1.2354   4.2106   19.278   7.9069   14.181   6.5026 5.096889 10.23732 
1 1 1   12   42   11 o   29.449   5.4996   11.544   3.5373   16.627   5.0578   6.6766   4.9489   36.415   7.2010   22.483   8.3145 13.93233 10.99930 
1 1 1   12   42   12 o   23.850   5.8368   7.7557   3.4082   8.4008   4.6350   6.9963   5.0288   24.868   8.1165   22.831   8.3902 2.037605 11.67359 
1 1 1   12   42   13 o   32.906   5.2875   13.840   3.4485   17.808   5.0180   10.288   4.7472   38.152   6.8226   27.660   8.0797 10.49207 10.57492 
1 1 1   12   42   14 o   51.549   3.9945   30.341   4.1163   29.802   5.8664   30.863   5.7772   50.978   5.7539   52.119   5.5423 -1.141457 7.988956 
1 1 1   12   42   15 o   36.498   5.0520   17.156   3.5830   10.983   5.0597   23.364   5.0746   27.984   8.3853   45.012   5.6370 -17.02735 10.10396 
1 1 1   12   42   16 o   16.109   5.2052  -1.3949   3.5274   4.4948   6.1566  -4.2732   4.3039   19.975   8.5755   12.243   5.9022 7.732717 10.41033 
1 1 1   12   42   17 o   18.043   5.1820   3.5002   2.9905   4.6732   3.8559   1.7295   4.7373   19.336   7.2997   16.751   7.3572 2.585131 10.36405 
1 1 1   12   42   18 o   48.216   3.9507   25.983   3.7283   20.672   4.7627   34.388   5.9915   42.016   5.6677   54.416   5.5053 -12.39949 7.901318 
1 1 1   12   42   19 o   17.570   5.0528   3.0871   2.9342   0.2195   4.7674   4.8358   3.7229   15.596   7.0760   19.544   7.2147 -3.947384 10.10552 
1 1 1   12   42   20 o   17.298   5.1557   2.8559   3.1068   1.3185   4.7069   4.0427   4.1356   16.189   7.1987   18.408   7.3826 -2.219049 10.31134 
1 1 1   12   43    0 o   29.494   6.4045   12.032   4.6602   12.032   4.6602   12.032   4.6602   29.494   9.0573   29.494   9.0573 -0.000000 0.000000 
1 1 1   12   43    1 o   21.363   5.2490   4.9758   3.1445   9.6428   4.4776   0.4344   4.4169   26.991   7.8349   15.735   6.9873 11.25577 10.49802 
1 1 1   12   43    2 o   47.848   4.2745   27.016   3.9440   24.297   6.1930   28.870   5.1154   44.750   6.9196   50.947   5.0203 -6.197384 8.548933 
1 1 1   12   43    3 o   18.976   5.3500   3.8297   3.0878   2.8471   4.5217   4.6883   4.2269   18.026   7.5245   19.926   7.6074 -1.900093 10.70004 
1 1 1   12   43    4 o   26.016   5.7627   9.2357   3.3289   8.9276   5.1350   9.4590   4.3719   25.301   8.5431   26.730   7.7363 -1.428598 11.52539 
1 1 1   12   43    5 o   21.951   6.3409   6.1124   4.3850   6.6538   5.4826   5.1510   7.3052   22.391   8.6331   21.510   9.2897 0.8807793 12.68183 
1 1 1   12   43    6 o   17.635   5.6216   0.8670   4.1632   0.6221   5.5737   1.1762   6.2615   17.128   7.7170   18.143   8.1766 -1.015158 11.24321 
1 1 1   12   43    7 f   20.507   5.7277   3.1734   3.3807   9.9527   6.1527   0.2415   4.0462   25.985   9.3067   15.029   6.6791 10.95571 11.45532 
1 1 1   12   43    8 o   68.038   3.4164   51.374   4.6065   44.806   6.5835   57.674   6.4477   63.237   5.2054   72.838   4.4260 -9.600475 6.832709 
1 1 1   12   43    9 o   52.070   4.0968   31.131   4.2624   30.622   6.1168   31.612   5.9429   51.484   5.9404   52.656   5.6432 -1.172119 8.193525 
1 1 1   12   43   10 o   36.692   5.0469   16.761   3.6210   19.332   5.1503   14.248   5.0919   40.411   6.3724   32.973   7.8280 7.438053 10.09383 
1 1 1   12   43   11 f   47.015   4.0207   25.491   3.7740   23.691   5.1826   27.524   5.5068   45.200   5.7330   48.829   5.6388 -3.629585 8.041319 
1 1 1   12   43   12 o   44.718   4.1070   23.351   3.6596   21.256   4.9360   25.909   5.4533   42.510   5.8058   46.926   5.8105 -4.416828 8.213986 
1 1 1   12   43   13 o   17.604   5.1451   3.0784   2.9618   2.2806   4.1474   3.9088   4.2311   16.701   7.0996   18.507   7.4486 -1.805973 10.29011 
1 1 1   12   43   14 o   37.586   4.4105   16.288   3.1582   12.437   4.0017   22.647   5.1428   31.477   6.5710   43.695   5.8848 -12.21836 8.820930 
1 1 1   12   43   15 o   22.043   5.4616   6.6342   2.9796   6.9659   3.9942   6.2181   4.4740   22.665   7.5346   21.421   7.9088 1.244524 10.92328 
1 1 1   12   43   16 o   35.393   4.6568   15.633   3.1444   15.957   4.0771   15.158   4.9397   37.024   5.5061   33.763   7.5117 3.261555 9.313594 
1 1 1   12   43   17 o   16.232   4.7067   2.5208   2.4332   2.8582   3.6166   2.2418   3.2888   16.743   6.8291   15.721   6.4788 1.022097 9.413425 
1 1 1   12   44    0 o   10.789   5.1283  -0.3956   4.2910  -0.3956   4.2910  -0.3956   4.2910   10.789   7.2525   10.789   7.2525 -0.000000 0.000000 
1 1 1   12   44    1 o   29.375   5.7504   12.398   3.7015   8.2917   5.8780   15.097   4.7649   24.101   9.0317   34.649   7.1203 -10.54804 11.50087 
1 1 1   12   44    2 o   21.027   5.1504   5.1123   2.9349   1.4299   4.1285   8.8742   4.1729   16.144   6.9780   25.911   7.5772 -9.767351 10.30075 
1 1 1   12   44    3 o   21.421   5.4823   5.8546   3.1080   3.9726   4.4362   7.6688   4.3557   19.006   7.6364   23.835   7.8681 -4.828762 10.96457 
1 1 1   12   44    4 o   24.741   5.5548   8.3508   3.0946   8.8054   4.3232   7.8731   4.4318   25.486   7.7741   23.996   7.9365 1.490904 11.10967 
1 1 1   12   44    5 o   14.615   4.9316  -2.2607   3.4545  -1.5234   3.9014  -4.9371   7.4333   13.274   6.1543   15.957   7.7077 -2.682782 9.863276 
1 1 1   12   44    6 o   27.175   5.7971   10.051   3.4013   13.529   5.3887   7.7475   4.3853   30.731   8.4910   23.619   7.8948 7.112625 11.59415 
1 1 1   12   44    7 o   19.329   5.4615   4.4958   3.2230   3.5619   4.7641   5.2839   4.3766   18.450   7.7140   20.207   7.7334 -1.757101 10.92294 
1 1 1   12   44    8 o   31.459   6.2519   13.735   3.8917   18.290   6.8937   11.605   4.7148   34.036   9.6710   28.882   7.9259 5.154158 12.50389 
1 1 1   12   44    9 o   19.453   6.0335   3.9124   4.0870  -0.7041   10.308   4.7736   4.4519   19.318   9.2693   19.588   7.7261 -0.2699318 12.06702 
1 1 1   12   44   10 o   29.025   5.3750   11.295   3.1420   12.523   4.7389   10.331   4.1971   30.284   7.7830   27.766   7.4155 2.517733 10.75009 
1 1 1   12   44   11 f   34.461   5.1422   15.378   3.4239   14.229   4.6386   16.752   5.0749   33.068   7.2135   35.854   7.3305 -2.785240 10.28447 
1 1 1   12   44   12 o   25.024   5.3075   8.3356   3.0714   4.8421   4.1926   12.382   4.5124   19.607   7.5516   30.441   7.4599 -10.83352 10.61494 
1 1 1   12   44   13 o   27.318   5.4789   10.459   3.1761   12.093   4.4579   8.7756   4.5263   29.912   7.4669   24.724   8.0200 5.188244 10.95783 
1 1 1   12   44   14 o   22.178   5.5087   6.9600   2.9721   6.7847   3.7326   7.2639   4.9130   22.200   7.2836   22.156   8.2662 0.4472160E-01 11.01731 
1 1 1   12   45    0 o   48.276   4.3565   25.993   5.9828   25.993   5.9828   25.993   5.9828   48.276   6.1610   48.276   6.1610 -0.000000 0.000000 
1 1 1   12   45    1 o   25.140   5.4393   8.5761   3.0895   11.429   4.5228   6.0803   4.2302   28.995   7.6769   21.286   7.7076 7.709381 10.87855 
1 1 1   12   45    2 o   23.360   5.4462   7.4503   3.1480   4.4090   4.5150   10.327   4.3914   19.237   7.7144   27.482   7.6899 -8.245274 10.89247 
1 1 1   12   45    3 o   16.958   5.0472   2.4130   2.9450   1.2586   4.1536   3.5801   4.1762   15.779   6.9099   18.138   7.3588 -2.359711 10.09450 
1 1 1   12   45    4 o   35.162   5.7475   23.014   4.5423   26.586   4.9938   5.8982   10.932   48.238   5.1763   22.086   10.264 26.15188 11.49508 
1 1 1   12   45    5 o   38.158   5.4723   19.496   4.0227   18.643   5.8794   20.247   5.5160   36.717   8.2135   39.599   7.2335 -2.881607 10.94464 
1 1 1   12   45    6 o   25.292   5.2811   8.6585   3.1532   4.4127   4.4392   12.982   4.4797   19.164   7.6642   31.421   7.2676 -12.25666 10.56214 
1 1 1   12   45    7 o   35.300   4.8752   17.015   3.4088   8.2824   4.9304   25.012   4.7183   23.758   8.3489   46.842   5.0363 -23.08413 9.750299 
1 1 1   12   45    8 o   21.077   5.4210   6.1023   3.1231   3.5595   4.8090   7.9570   4.1071   18.288   7.7033   23.867   7.6294 -5.579021 10.84196 
1 1 1   12   45    9 o   27.555   6.0481   12.186   3.9084   8.8967   6.4581   14.086   4.9096   23.300   9.2689   31.811   7.7723 -8.511763 12.09628 
1 1 1   12   45   10 o   18.664   5.6080   4.0996   3.2307  -0.7317   9.5488   4.7241   3.4332   18.292   8.8121   19.036   6.9386 -0.7437878 11.21595 
1 1 1   13    0    0 o  321.228   4.4157  1034.06   40.086  1034.06   40.086  1034.06   40.086  321.228   6.2447  321.228   6.2447 -0.000000 0.000000 
1 1 1   13    0    1 o   48.911   2.1336   24.206   2.9284   24.206   2.9284   24.206   2.9284   48.911   3.0173   48.911   3.0173 -0.000000 0.000000 
1 1 1   13    0    2 o  239.492   3.6352  575.128   24.599  575.128   24.599  575.128   24.599  239.492   5.1410  239.492   5.1410 -0.000000 0.000000 
1 1 1   13    0    3 o  127.420   1.9443  162.648   6.9998  162.648   6.9998  162.648   6.9998  127.420   2.7496  127.420   2.7496 -0.000000 0.000000 
1 1 1   13    0    4 o   85.789   1.8163   73.820   4.3986   73.820   4.3986   73.820   4.3986   85.789   2.5687   85.789   2.5687 -0.000000 0.000000 
1 1 1   13    0    5 o  201.296   2.3252  405.753   13.231  405.753   13.231  405.753   13.231  201.296   3.2883  201.296   3.2883 -0.000000 0.000000 
1 1 1   13    0    6 o  173.791   2.5076  302.609   12.315  302.609   12.315  302.609   12.315  173.791   3.5462  173.791   3.5462 -0.000000 0.000000 
1 1 1   13    0    7 o  125.949   2.2549  159.022   8.0214  159.022   8.0214  159.022   8.0214  125.949   3.1889  125.949   3.1889 -0.000000 0.000000 
1 1 1   13    0    8 o  108.938   2.1827  119.021   6.7135  119.021   6.7135  119.021   6.7135  108.938   3.0868  108.938   3.0868 -0.000000 0.000000 
1 1 1   13    0    9 o  423.225   4.4708  1796.29   53.491  1796.29   53.491  1796.29   53.491  423.225   6.3227  423.225   6.3227 -0.000000 0.000000 
1 1 1   13    0   10 o  165.625   2.4755  274.875   11.585  274.875   11.585  274.875   11.585  165.625   3.5009  165.625   3.5009 -0.000000 0.000000 
1 1 1   13    0   11 o  154.295   2.3976  238.577   10.452  238.577   10.452  238.577   10.452  154.295   3.3908  154.295   3.3908 -0.000000 0.000000 
1 1 1   13    0   12 o  104.882   1.8952  110.269   5.6141  110.269   5.6141  110.269   5.6141  104.882   2.6803  104.882   2.6803 -0.000000 0.000000 
1 1 1   13    0   13 o   61.076   1.9262   37.544   3.3133   37.544   3.3133   37.544   3.3133   61.076   2.7240   61.076   2.7240 -0.000000 0.000000 
1 1 1   13    0   14 o   67.662   2.1712   46.093   4.1368   46.093   4.1368   46.093   4.1368   67.662   3.0705   67.662   3.0705 -0.000000 0.000000 
1 1 1   13    0   15 o  147.659   4.1785  219.592   17.390  219.592   17.390  219.592   17.390  147.659   5.9092  147.659   5.9092 -0.000000 0.000000 
1 1 1   13    0   16 o  138.321   2.8142  192.007   10.990  192.007   10.990  192.007   10.990  138.321   3.9798  138.321   3.9798 -0.000000 0.000000 
1 1 1   13    0   17 o  206.781   3.3270  428.911   19.436  428.911   19.436  428.911   19.436  206.781   4.7050  206.781   4.7050 -0.000000 0.000000 
1 1 1   13    0   18 o   70.778   2.6589   50.571   5.2911   50.571   5.2911   50.571   5.2911   70.778   3.7602   70.778   3.7602 -0.000000 0.000000 
1 1 1   13    0   19 o  159.202   2.9807  254.345   13.401  254.345   13.401  254.345   13.401  159.202   4.2154  159.202   4.2154 -0.000000 0.000000 
1 1 1   13    0   20 o  280.789   4.0392  791.560   32.050  791.560   32.050  791.560   32.050  280.789   5.7123  280.789   5.7123 -0.000000 0.000000 
1 1 1   13    0   21 o  225.617   2.9223  510.314   18.634  510.314   18.634  510.314   18.634  225.617   4.1327  225.617   4.1327 -0.000000 0.000000 
1 1 1   13    0   22 o   39.588   3.5683   15.912   4.0200   15.912   4.0200   15.912   4.0200   39.588   5.0464   39.588   5.0464 -0.000000 0.000000 
1 1 1   13    0   23 o   9.4355   4.4279  -0.5286   2.9917  -0.5286   2.9917  -0.5286   2.9917   9.4355   6.2620   9.4355   6.2620 -0.000000 0.000000 
1 1 1   13    0   24 o   98.503   2.8541   97.721   7.9228   97.721   7.9228   97.721   7.9228   98.503   4.0363   98.503   4.0363 -0.000000 0.000000 
1 1 1   13    0   25 o  126.055   2.9059  159.779   10.336  159.779   10.336  159.779   10.336  126.055   4.1096  126.055   4.1096 -0.000000 0.000000 
1 1 1   13    0   26 o   26.248   6.7004   9.2226   4.5472   9.2226   4.5472   9.2226   4.5472   26.248   9.4758   26.248   9.4758 -0.000000 0.000000 
1 1 1   13    0   30 o  105.228   3.9592  112.719   11.713  112.719   11.713  112.719   11.713  105.228   5.5992  105.228   5.5992 -0.000000 0.000000 
1 1 1   13    0   31 o   33.421   3.1637   11.837   2.9067   11.837   2.9067   11.837   2.9067   33.421   4.4741   33.421   4.4741 -0.000000 0.000000 
1 1 1   13    0   32 o   9.9844   4.1127   1.2643   1.8841   1.2643   1.8841   1.2643   1.8841   9.9844   5.8163   9.9844   5.8163 -0.000000 0.000000 
1 1 1   13    0   33 o  141.717   4.2237  204.948   16.865  204.948   16.865  204.948   16.865  141.717   5.9732  141.717   5.9732 -0.000000 0.000000 
1 1 1   13    0   34 o   95.254   3.6901   92.662   9.8791   92.662   9.8791   92.662   9.8791   95.254   5.2186   95.254   5.2186 -0.000000 0.000000 
1 1 1   13    0   35 o   28.647   3.7282   9.0421   2.7316   9.0421   2.7316   9.0421   2.7316   28.647   5.2725   28.647   5.2725 -0.000000 0.000000 
1 1 1   13    0   36 o   12.044   4.2458   2.1915   1.7420   2.1915   1.7420   2.1915   1.7420   12.044   6.0044   12.044   6.0044 -0.000000 0.000000 
1 1 1   13    0   37 o   76.472   2.6895   59.498   5.7867   59.498   5.7867   59.498   5.7867   76.472   3.8036   76.472   3.8036 -0.000000 0.000000 
1 1 1   13    0   38 o   33.225   3.0946   11.756   2.8283   11.756   2.8283   11.756   2.8283   33.225   4.3764   33.225   4.3764 -0.000000 0.000000 
1 1 1   13    0   39 f   44.623   2.7512   20.611   3.4221   20.611   3.4221   20.611   3.4221   44.623   3.8909   44.623   3.8909 -0.000000 0.000000 
1 1 1   13    0   40 o   20.220   4.5907   5.3098   2.3086   5.3098   2.3086   5.3098   2.3086   20.220   6.4923   20.220   6.4923 -0.000000 0.000000 
1 1 1   13    0   41 o   60.651   3.6425   38.656   6.1620   38.656   6.1620   38.656   6.1620   60.651   5.1512   60.651   5.1512 -0.000000 0.000000 
1 1 1   13    0   42 o   34.094   2.8233   12.317   2.6594   12.317   2.6594   12.317   2.6594   34.094   3.9928   34.094   3.9928 -0.000000 0.000000 
1 1 1   13    0   43 o   11.469   3.9670   2.0202   1.5094   2.0202   1.5094   2.0202   1.5094   11.469   5.6102   11.469   5.6102 -0.000000 0.000000 
1 1 1   13    0   44 o   19.732   3.6601   4.7288   1.7611   4.7288   1.7611   4.7288   1.7611   19.732   5.1762   19.732   5.1762 -0.000000 0.000000 
1 1 1   13    0   45 o   8.0047   3.2884   0.8611   1.1994   0.8611   1.1994   0.8611   1.1994   8.0047   4.6505   8.0047   4.6505 -0.000000 0.000000 
1 1 1   13    0   46 o   8.8203   3.3792   1.1720   1.1655   1.1720   1.1655   1.1720   1.1655   8.8203   4.7789   8.8203   4.7789 -0.000000 0.000000 
1 1 1   13    0   47 o   65.614   2.1491   44.181   3.9700   44.181   3.9700   44.181   3.9700   65.614   3.0392   65.614   3.0392 -0.000000 0.000000 
1 1 1   13    0   48 o   12.791   3.4998   2.3148   1.1974   2.3148   1.1974   2.3148   1.1974   12.791   4.9495   12.791   4.9495 -0.000000 0.000000 
1 1 1   13    0   49 f   12.875   5.7072   2.2376   4.1968   2.2376   4.1968   2.2376   4.1968   12.875   8.0712   12.875   8.0712 -0.000000 0.000000 
1 1 1   13    0   50 o   11.537   5.6030  -1.0125   5.6090  -1.0125   5.6090  -1.0125   5.6090   11.537   7.9238   11.537   7.9238 -0.000000 0.000000 
1 1 1   13    1    0 o  118.582   1.9026  140.886   6.3739  140.886   6.3739  140.886   6.3739  118.582   2.6906  118.582   2.6906 -0.000000 0.000000 
1 1 1   13    1    1 o   79.756   2.0890   63.696   3.3306   61.905   4.7325   65.453   4.6883   78.643   3.0088   80.869   2.8987 -2.225174 4.177995 
1 1 1   13    1    2 o   67.231   2.2252   45.937   2.7947   47.255   3.4187   43.280   4.8522   68.721   2.4874   65.742   3.6903 2.978546 4.450350 
1 1 1   13    1    3 o   89.978   1.9734   81.370   3.5082   78.693   5.3487   83.391   4.6475   88.667   3.0162   91.288   2.5455 -2.620628 3.946753 
1 1 1   13    1    4 o  244.864   2.5895  600.512   12.678  616.768   17.941  584.297   17.919  248.179   3.6145  241.549   3.7091 6.629837 5.179009 
1 1 1   13    1    5 o  116.064   1.8947  134.811   4.3980  134.779   6.2147  134.842   6.2248  116.051   2.6776  116.078   2.6813 -0.2725983E-01 3.789318 
1 1 1   13    1    6 o  145.534   2.3234  212.047   6.7623  214.794   9.5704  209.309   9.5564  146.476   3.2669  144.592   3.3046 1.883926 4.646824 
1 1 1   13    1    7 o   81.666   2.0503   66.751   3.3486   65.645   4.7214   67.871   4.7498   80.985   2.9150   82.348   2.8840 -1.362251 4.100572 
1 1 1   13    1    8 o   79.967   2.0731   64.081   3.3087   59.173   4.6699   69.028   4.6886   76.886   3.0369   83.048   2.8228 -6.161331 4.146195 
1 1 1   13    1    9 o   98.803   2.1328   97.717   4.2144   97.484   5.9592   97.949   5.9611   98.685   3.0193   98.920   3.0131 -0.2351456 4.265527 
1 1 1   13    1   10 o  229.050   2.8797  525.675   13.190  516.011   18.652  535.343   18.656  226.941   4.1094  231.160   4.0353 -4.219894 5.759351 
1 1 1   13    1   11 o   77.124   2.3017   59.092   3.5006   62.257   5.4856   56.918   4.5467   78.845   3.4787   75.402   3.0150 3.442848 4.603383 
1 1 1   13    1   12 o   80.978   2.0170   65.689   3.2369   65.295   4.9129   65.991   4.3030   80.757   3.0418   81.198   2.6497 -0.4410934 4.034003 
1 1 1   13    1   13 o  193.012   2.7910  370.559   10.201  381.863   17.642  364.882   12.503  195.143   4.5203  190.880   3.2750 4.262970 5.582028 
1 1 1   13    1   14 o  236.300   3.1210  557.656   13.952  566.702   24.094  553.092   17.113  237.636   5.0695  234.965   3.6417 2.670731 6.241913 
1 1 1   13    1   15 o  180.045   2.7279  324.473   9.2854  325.876   16.012  323.763   11.398  180.279   4.4408  179.811   3.1693 0.4677124 5.455744 
1 1 1   13    1   16 o  242.664   3.1844  589.485   14.605  593.526   25.212  587.444   17.918  243.181   5.1839  242.148   3.6999 1.033203 6.368782 
1 1 1   13    1   17 o  389.603   4.7383  1526.71   36.188  1531.42   57.181  1523.57   46.738  389.862   7.3335  389.344   6.0022 0.5175781 9.476601 
1 1 1   13    1   18 o  204.089   3.0508  417.312   12.179  415.862   15.657  419.535   19.381  203.699   3.8431  204.478   4.7392 -0.7788696 6.101577 
1 1 1   13    1   19 o   90.223   3.1900   83.951   4.8513   86.028   5.5690   77.413   9.8792   92.684   3.0043   87.762   5.6284 4.922005 6.379981 
1 1 1   13    1   20 o   40.108   3.6914   15.339   2.5088   14.668   2.8396   17.729   5.3561   38.254   3.7115   41.963   6.3820 -3.708675 7.382789 
1 1 1   13    1   21 o  128.357   3.3113  164.129   7.3449  162.890   8.4578  167.929   14.813  127.504   3.3167  129.210   5.7322 -1.706413 6.622545 
1 1 1   13    1   22 o  226.571   4.1431  516.285   16.171  515.924   18.628  517.390   32.582  226.780   4.1070  226.362   7.1969 0.4183502 8.286274 
1 1 1   13    1   23 o   64.713   2.4663   42.319   3.1392   43.968   4.1303   40.064   4.8306   66.235   3.1179   63.191   3.8223 3.043846 4.932650 
1 1 1   13    1   24 o   74.932   2.4928   55.631   3.6972   51.795   4.8303   61.057   5.7451   71.863   3.3607   78.002   3.6827 -6.138382 4.985660 
1 1 1   13    1   25 o   84.235   2.4361   71.334   4.0400   72.013   5.2816   70.378   6.2719   84.745   3.1162   83.726   3.7455 1.018341 4.872290 
1 1 1   13    1   26 o   46.258   2.8545   21.379   2.6121   26.172   3.8555   17.313   3.5515   51.036   3.7772   41.480   4.2809 9.555679 5.709098 
1 1 1   13    1   27 o   63.992   3.1083   41.244   3.8350   41.187   4.8207   41.341   6.3293   63.997   3.7663   63.988   4.9458 0.9880066E-02 6.216576 
1 1 1   13    1   28 o   87.557   3.6140   77.634   6.3253   76.213   9.0405   78.997   8.8530   86.751   5.2106   88.363   5.0094 -1.611977 7.228057 
1 1 1   13    1   29 o  101.413   3.2494  103.792   6.2632  104.883   10.689  103.222   7.7292  101.636   5.2583  101.189   3.8192 0.4462891 6.498887 
1 1 1   13    1   30 o   42.870   2.7070   18.539   2.3186   19.711   3.3118   17.412   3.2471   44.207   3.7458   41.533   3.9090 2.673996 5.413979 
1 1 1   13    1   31 o   27.756   3.3896   8.2213   1.7817   5.6350   2.5567   10.663   2.4842   23.027   5.5980   32.484   3.8237 -9.456223 6.779252 
1 1 1   13    1   32 o   88.947   3.2814   79.367   5.4488   83.308   9.7187   77.561   6.5803   90.291   5.3819   87.603   3.7557 2.687698 6.562807 
1 1 1   13    1   33 o   53.797   5.8444   0.0000   0.0000  ?   ?    29.787   6.2882  ?   ?    53.797   5.8444      ?      ? 
1 1 1   13    1   34 o   41.509   3.9727   16.924   3.1405   20.383   5.5227   15.270   3.8179   44.369   6.2237   38.649   4.9393 5.720005 7.945452 
1 1 1   13    1   35 o   45.411   3.4272   20.309   2.8664   23.257   5.3379   19.114   3.3979   47.448   5.6250   43.374   3.9171 4.073978 6.854496 
1 1 1   13    1   36 o   86.012   3.3382   75.964   5.3244   76.116   9.4931   75.894   6.4312   85.641   5.5424   86.384   3.7224 -0.7434464 6.676436 
1 1 1   13    1   37 o   53.056   3.5208   29.278   3.4012   28.736   6.2197   29.510   4.0624   52.325   5.9433   53.788   3.7763 -1.462929 7.041590 
1 1 1   13    1   38 o   60.566   3.2978   37.420   3.6764   39.143   6.7093   36.681   4.3949   61.179   5.4834   59.954   3.6652 1.224747 6.595557 
1 1 1   13    1   39 o   91.944   3.1675   87.970   4.8015   86.340   10.182   88.437   5.4449   90.519   5.6242   93.369   2.9158 -2.849930 6.335073 
1 1 1   13    1   40 o   40.983   3.5148   17.560   2.2664   17.751   5.1324   17.513   2.5260   40.507   6.3352   41.459   3.0464 -0.9517403 7.029564 
1 1 1   13    1   41 o   24.215   3.7857   0.0000   0.0000  ?   ?    6.0548   1.8334  ?   ?    24.215   3.7857      ?      ? 
1 1 1   13    1   42 o   46.661   2.9228   0.0000   0.0000  ?   ?    22.239   2.7276  ?   ?    46.661   2.9228      ?      ? 
1 1 1   13    1   43 o   12.622   4.1360   0.2831   0.7935   0.2214   5.1071   0.2846   0.8032   17.293   7.6168   7.9506   3.2266 9.342002 8.272038 
1 1 1   13    1   44 o   19.820   5.8317   2.9724   3.7822   3.6117   5.8137   2.5033   4.9801   20.725   8.5840   18.914   7.8960 1.811615 11.66331 
1 1 1   13    1   45 o   43.278   4.8167   22.937   3.4243   24.341   4.0199   19.224   6.5377   47.904   4.1957   38.651   8.6717 9.252838 9.633452 
1 1 1   13    1   46 o   30.095   4.7243   12.871   2.4009   14.339   2.6672   6.6013   5.5126   37.011   3.6032   23.180   8.7346 13.83101 9.448644 
1 1 1   13    1   47 o   51.426   3.9599   31.117   3.2201   32.118   3.6503   27.605   6.8369   55.383   3.2955   47.468   7.2015 7.914162 7.919705 
1 1 1   13    1   48 o   28.399   4.9071   9.0427   2.1145   8.6485   2.2785   11.488   5.6754   28.417   4.0090   28.381   8.9581 0.3640938E-01 9.814229 
1 1 1   13    1   49 o   17.260   4.5123   2.9333   1.5893   2.6827   1.7132   4.4811   4.2577   15.337   4.9299   19.183   7.5590 -3.845969 9.024604 
1 1 1   13    1   50 o   18.571   4.3472   4.2329   1.6261   4.4154   1.7463   3.0429   4.4591   19.566   4.5455   17.577   7.4115 1.988152 8.694373 
1 1 1   13    2    0 o   39.600   2.2243   15.985   2.4606   15.985   2.4606   15.985   2.4606   39.600   3.1456   39.600   3.1456 -0.000000 0.000000 
1 1 1   13    2    1 o   81.195   2.0975   66.014   3.4024   69.894   4.8297   62.190   4.7941   83.567   2.8897   78.824   3.0410 4.743172 4.195010 
1 1 1   13    2    2 o  207.989   2.5324  430.432   10.450  412.875   13.810  453.952   15.984  203.072   3.4002  212.907   3.7536 -9.834610 5.064738 
1 1 1   13    2    3 f  267.496   3.1839  717.051   17.034  713.532   24.083  720.573   24.096  266.838   4.5126  268.154   4.4929 -1.315918 6.367893 
1 1 1   13    2    4 o  150.130   2.2262  225.906   6.6104  223.704   10.104  227.555   8.7406  149.478   3.3797  150.783   2.8984 -1.304947 4.452315 
1 1 1   13    2    5 o  196.653   2.4705  386.860   9.6211  384.682   12.728  389.764   14.696  196.025   3.2465  197.281   3.7247 -1.255936 4.940933 
1 1 1   13    2    6 o  176.454   2.5309  311.807   8.9307  316.692   12.621  306.909   12.639  177.840   3.5484  175.068   3.6097 2.772308 5.061730 
1 1 1   13    2    7 o  146.488   2.3391  214.829   6.8529  213.129   9.6634  216.548   9.7199  145.905   3.3115  147.071   3.3045 -1.165909 4.678238 
1 1 1   13    2    8 o  312.209   3.3034  979.722   20.392  958.549   31.108  995.674   27.002  309.185   5.0307  315.233   4.2828 -6.048065 6.606824 
1 1 1   13    2    9 o  187.462   2.8902  354.113   10.604  341.779   16.666  362.504   13.746  184.666   4.5125  190.259   3.6124 -5.592850 5.780322 
1 1 1   13    2   10 o   87.752   2.3519   78.229   4.0419   70.784   6.2134   83.690   5.3218   84.067   3.6955   91.438   2.9101 -7.370888 4.703741 
1 1 1   13    2   11 o  246.380   3.4061  613.261   16.394  586.809   25.841  631.080   21.209  241.820   5.3431  250.939   4.2260 -9.119568 6.812298 
1 1 1   13    2   12 o  219.149   2.9977  485.300   12.354  469.752   21.328  493.150   15.155  216.396   4.9280  221.902   3.4147 -5.505493 5.995413 
1 1 1   13    2   13 o  153.739   2.5610  237.725   7.4330  233.896   12.788  239.679   9.1346  152.754   4.1858  154.724   2.9519 -1.969513 5.121978 
1 1 1   13    2   14 o  150.438   2.4976  224.681   7.1266  233.039   12.303  220.460   8.7428  152.486   4.0341  148.391   2.9459 4.095276 4.995207 
1 1 1   13    2   15 o  217.987   3.0088  477.206   12.382  473.742   21.350  478.961   15.199  217.301   4.9124  218.673   3.4754 -1.371674 6.017508 
1 1 1   13    2   16 o  178.855   2.6002  320.631   9.2966  329.305   13.078  311.769   13.218  181.307   3.6065  176.402   3.7466 4.905777 5.200390 
1 1 1   13    2   17 o  175.054   2.5655  306.967   8.9814  303.533   12.608  310.505   12.797  174.060   3.6217  176.047   3.6347 -1.986435 5.131026 
1 1 1   13    2   18 o   45.713   2.5083   20.700   2.2779   18.956   3.0154   23.017   3.4762   43.499   3.4661   47.928   3.6265 -4.429688 5.016525 
1 1 1   13    2   19 o   30.908   3.8430   10.299   2.0685   11.016   2.4679   8.6059   3.7927   33.154   3.7219   28.662   6.7248 4.491323 7.686078 
1 1 1   13    2   20 o   36.488   2.6774   13.341   1.9517   14.214   2.7903   12.505   2.7309   37.658   3.7048   35.317   3.8663 2.340691 5.354757 
1 1 1   13    2   21 o   60.566   2.3258   36.743   2.8167   35.714   3.9499   37.807   4.0177   59.703   3.3080   61.429   3.2702 -1.726307 4.651532 
1 1 1   13    2   22 o  123.808   2.3114  153.586   5.7233  152.173   8.0592  155.023   8.1291  123.233   3.2699  124.382   3.2678 -1.148560 4.622861 
1 1 1   13    2   23 o  122.447   2.3358  150.320   5.7185  145.592   8.0615  155.108   8.1132  120.505   3.3449  124.389   3.2612 -3.883842 4.671590 
1 1 1   13    2   24 o   83.967   2.2116   70.663   3.7120   67.433   5.2023   74.013   5.2981   82.010   3.1718   85.924   3.0830 -3.914261 4.423267 
1 1 1   13    2   25 o  119.451   2.7275  143.346   6.5103  150.838   9.2307  135.932   9.1834  122.570   3.7655  116.333   3.9470 6.236649 5.455091 
1 1 1   13    2   26 f   76.210   2.6169   58.353   3.9886   58.364   5.6606   58.341   5.6211   76.216   3.7135   76.203   3.6882 0.1273346E-01 5.233850 
1 1 1   13    2   27 o  122.424   3.3006  149.958   7.7248  147.092   9.5643  155.334   13.101  120.904   3.9553  123.944   5.2850 -3.039444 6.601201 
1 1 1   13    2   28 o   32.601   3.7630   10.698   2.4431   11.556   3.6679   10.014   3.2753   33.759   5.4325   31.443   5.2084 2.315739 7.525921 
1 1 1   13    2   29 o   51.242   3.1378   25.995   3.0827   28.462   5.2564   24.701   3.8059   52.987   4.9601   49.497   3.8446 3.490543 6.275605 
1 1 1   13    2   30 o   46.342   2.7822   21.671   2.5779   22.137   3.7014   21.231   3.5924   46.824   3.9525   45.859   3.9167 0.9647064 5.564404 
1 1 1   13    2   31 o   44.119   2.8138   19.687   2.4808   19.704   3.5813   19.671   3.4398   44.128   4.0579   44.110   3.8991 0.1781845E-01 5.627562 
1 1 1   13    2   32 o   21.159   3.5744   4.7551   1.4816   4.6173   2.2664   4.8580   1.9578   20.866   5.3931   21.451   4.6924 -0.5847492 7.148704 
1 1 1   13    2   33 o  123.464   4.0536  157.022   9.9886  163.431   13.891  150.160   14.373  126.211   5.5031  120.718   5.9532 5.492470 8.107110 
1 1 1   13    2   34 o   51.685   3.4497   27.372   3.2608   27.101   5.9433   27.489   3.9002   51.273   5.7957   52.096   3.7433 -0.8223953 6.899474 
1 1 1   13    2   35 o   40.599   3.0784   17.434   2.4025   20.307   3.1828   13.629   3.6629   44.765   3.5550   36.434   5.0268 8.330929 6.156852 
1 1 1   13    2   36 o   81.338   2.3993   67.051   3.8908   74.458   5.5949   60.114   5.4144   85.728   3.2632   76.948   3.5183 8.780045 4.798621 
1 1 1   13    2   37 f   14.084   3.4714   1.7764   1.1151   2.0825   2.0940   1.6552   1.3174   15.163   5.4295   13.006   4.3271 2.157083 6.942868 
1 1 1   13    2   38 o   28.443   4.3244   7.8781   2.1899   6.5811   2.5544   11.475   4.2540   24.676   5.3275   32.210   6.8131 -7.534454 8.648725 
1 1 1   13    2   39 o   39.560   3.7730   15.786   2.7455   14.869   3.2550   18.047   5.1113   37.970   4.2862   41.151   6.2104 -3.180752 7.545944 
1 1 1   13    2   40 o   64.630   3.8694   43.055   5.0017   43.055   5.0017  ?   ?    64.630   3.8694  ?   ?       ?      ? 
1 1 1   13    2   41 o   86.739   5.4961   80.418   9.5345   80.418   9.5345  ?   ?    86.739   5.4961  ?   ?       ?      ? 
1 1 1   13    2   42 o   29.651   5.0889   10.261   2.9930   9.2143   4.1651   11.378   4.3038   27.981   7.3483   31.321   7.0420 -3.340309 10.17774 
1 1 1   13    2   43 o   28.068   5.5409   8.4674   2.7519   7.6971   3.0754   11.562   6.1645   26.054   6.0186   30.082   9.3051 -4.027464 11.08184 
1 1 1   13    2   44 o   72.378   4.0330   58.742   5.3612   60.947   6.5287   54.176   9.3942   75.933   4.2990   68.824   6.8249 7.109482 8.065999 
1 1 1   13    2   45 o   31.658   5.1841   13.777   3.2548   16.485   3.8929   7.4882   5.9326   38.954   4.9969   24.361   9.0846 14.59215 10.36818 
1 1 1   13    2   46 o   31.109   5.0379   14.467   3.4103   18.674   4.0149   3.5665   6.4621   41.491   4.8383   20.727   8.8380 20.76381 10.07572 
1 1 1   13    2   47 o   15.915   4.6190   1.6106   2.1654   0.7900   2.5688   3.6251   4.0250   13.264   5.6106   18.567   7.3390 -5.303209 9.237947 
1 1 1   13    2   48 o   14.215   4.2098   0.7623   2.2134   2.7329   2.6179  -4.1773   4.1449   16.204   6.0363   12.227   5.8695 3.976524 8.419500 
1 1 1   13    2   49 o   28.915   4.5400   12.698   2.3730   14.483   2.6704   5.9991   5.1747   36.771   3.6311   21.060   8.3224 15.71121 9.080027 
1 1 1   13    2   50 o   20.770   4.9919   4.7228   2.2151   3.4528   2.5485   8.6466   4.4796   17.038   6.0009   24.502   7.9792 -7.464491 9.983891 
1 1 1   13    3    0 o  119.601   2.7396  143.605   9.2462  143.605   9.2462  143.605   9.2462  119.601   3.8744  119.601   3.8744 -0.000000 0.000000 
1 1 1   13    3    1 o  154.572   2.2354  238.929   6.8428  237.455   9.0517  240.894   10.453  154.027   2.9384  155.116   3.3695 -1.089493 4.470743 
1 1 1   13    3    2 o   85.435   1.8085   73.037   3.0896   71.291   4.3514   74.812   4.3876   84.405   2.5777   86.465   2.5372 -2.059921 3.616906 
1 1 1   13    3    3 o  125.642   2.0836  156.986   5.1910  150.689   6.8485  165.488   7.9584  122.706   2.7906  128.578   3.0948 -5.872200 4.167146 
1 1 1   13    3    4 o   87.540   1.9949   76.788   3.4517   76.081   5.2899   77.313   4.5551   87.182   3.0338   87.897   2.5912 -0.7143173 3.989729 
1 1 1   13    3    5 o   73.346   2.0827   53.903   3.0501   57.501   4.3149   50.308   4.3121   75.797   2.8463   70.894   3.0412 4.903351 4.165421 
1 1 1   13    3    6 f  180.493   2.5543  326.351   9.2151  339.441   13.036  313.277   13.028  184.117   3.5402  176.870   3.6830 7.247650 5.108517 
1 1 1   13    3    7 o  163.329   2.4502  267.129   8.0029  270.630   11.294  263.599   11.342  164.405   3.4348  162.252   3.4951 2.153137 4.900350 
1 1 1   13    3    8 o  194.312   2.8252  380.764   10.348  370.547   17.808  385.972   12.714  192.273   4.6310  196.351   3.2376 -4.077362 5.650497 
1 1 1   13    3    9 o  223.868   3.2048  504.227   14.049  492.720   22.125  512.000   18.186  221.665   4.9905  226.070   4.0221 -4.404968 6.409583 
1 1 1   13    3   10 o  220.482   3.1554  487.133   13.651  487.896   21.505  486.619   17.666  220.577   4.8746  220.387   4.0080 0.1896973 6.310812 
1 1 1   13    3   11 o   95.310   2.4146   91.962   4.4954   86.055   7.0418   96.024   5.8403   92.683   3.7989   97.938   2.9816 -5.255127 4.829243 
1 1 1   13    3   12 o  144.547   2.5048  209.927   6.8392  207.312   11.764  211.262   8.4055  143.825   4.0898  145.268   2.8931 -1.443787 5.009626 
1 1 1   13    3   13 o  124.738   2.3991  155.955   5.6707  155.486   9.7155  156.197   6.9838  124.565   3.8998  124.912   2.7955 -0.3476257 4.798212 
1 1 1   13    3   14 o   76.148   2.1572   57.938   3.2815   55.577   4.5097   60.596   4.7838   74.503   3.0265   77.793   3.0747 -3.289909 4.314378 
1 1 1   13    3   15 o  103.790   2.2030  107.857   4.5711  107.593   6.3717  108.136   6.5614  103.661   3.0734  103.918   3.1570 -0.2575073 4.405935 
1 1 1   13    3   16 o  175.037   2.5371  306.863   8.8808  303.427   12.443  310.431   12.679  174.040   3.5748  176.035   3.6013 -1.994904 5.074274 
1 1 1   13    3   17 o  159.966   2.4805  256.573   7.9288  265.527   11.122  247.318   11.307  162.814   3.4154  157.118   3.5982 5.696030 4.961081 
1 1 1   13    3   18 o   70.317   2.2135   49.555   3.1096   52.166   4.3967   46.941   4.3987   72.174   3.0459   68.459   3.2127 3.714836 4.427026 
1 1 1   13    3   19 o  121.229   2.1480  147.538   5.1633  144.362   7.7861  150.031   6.8982  120.049   3.2429  122.408   2.8177 -2.359772 4.296047 
1 1 1   13    3   20 o  148.691   2.2564  222.248   6.6431  215.720   10.054  227.307   8.8506  146.727   3.4260  150.656   2.9374 -3.928818 4.512793 
1 1 1   13    3   21 o   72.176   2.2498   52.142   3.2461   50.486   4.5125   53.918   4.6731   70.989   3.1783   73.362   3.1849 -2.373482 4.499507 
1 1 1   13    3   22 o  198.736   2.7236  396.068   10.825  390.108   15.245  402.128   15.373  197.226   3.8650  200.245   3.8385 -3.019302 5.447223 
1 1 1   13    3   23 o   42.837   2.8710   17.974   2.4011   20.443   3.9335   16.508   3.0315   45.112   4.3597   40.562   3.7369 4.549911 5.742017 
1 1 1   13    3   24 o   86.810   2.2024   75.519   3.8220   72.420   5.3498   78.750   5.4622   84.989   3.1474   88.630   3.0815 -3.641273 4.404705 
1 1 1   13    3   25 o   35.158   3.4404   11.707   2.3457   9.3017   2.9244   16.046   3.9280   30.397   4.8103   39.918   4.9200 -9.521124 6.880828 
1 1 1   13    3   26 o   96.287   2.4625   93.739   4.6554   89.612   7.2254   96.668   6.0875   94.420   3.8262   98.154   3.1010 -3.733482 4.925044 
1 1 1   13    3   27 o   77.078   3.0783   60.366   4.5504   61.701   5.7153   58.055   7.5205   78.339   3.6478   75.817   4.9596 2.522011 6.156633 
1 1 1   13    3   28 f   49.512   3.4546   24.504   3.3920   29.487   5.0858   20.512   4.5524   54.012   4.7080   45.012   5.0568 9.000229 6.909153 
1 1 1   13    3   29 o   42.557   3.0522   17.671   2.4670   20.302   4.3344   16.411   3.0004   44.762   4.8417   40.353   3.7177 4.408817 6.104365 
1 1 1   13    3   30 o   28.150   3.0979   7.8698   1.6141   12.636   2.5333   4.6122   2.0943   35.404   3.5776   20.895   5.0585 14.50961 6.195777 
1 1 1   13    3   31 o   52.008   2.4003   27.355   2.4691   32.654   3.5468   22.372   3.4393   56.944   3.1143   47.073   3.6532 9.871387 4.800519 
1 1 1   13    3   32 o   93.520   3.9070   89.982   7.2681   97.070   10.069   82.272   10.502   97.521   5.1625   89.518   5.8659 8.003639 7.814075 
1 1 1   13    3   33 o   49.494   3.7452   26.374   3.2911   28.205   3.9353   22.115   6.0029   52.793   3.7271   46.194   6.4974 6.598831 7.490444 
1 1 1   13    3   34 o   71.692   3.9250   52.859   5.6161   48.495   7.8588   57.414   8.0286   68.603   5.7277   74.780   5.3681 -6.177254 7.850076 
1 1 1   13    3   35 o   62.159   5.6310   39.961   7.0003   39.961   7.0003  ?   ?    62.159   5.6310  ?   ?       ?      ? 
1 1 1   13    3   36 o   58.058   3.4849   34.690   3.7806   34.636   4.5967   34.804   6.6466   58.293   3.9427   57.823   5.7474 0.4707260 6.969745 
1 1 1   13    3   37 o   78.363   3.5119   64.897   5.0464   67.202   6.1059   59.930   8.9637   81.169   3.7613   75.557   5.9318 5.611496 7.023734 
1 1 1   13    3   38 o   29.174   4.8125   10.705   2.6019   12.322   2.9931   5.7014   5.2640   34.597   4.3257   23.752   8.5982 10.84514 9.625028 
1 1 1   13    3   39 o   54.953   3.5422   31.373   3.5899   31.174   4.3148   31.820   6.4707   55.113   3.9145   54.793   5.9047 0.3201790 7.084404 
1 1 1   13    3   40 o   45.437   4.2584   21.422   3.8698   21.422   3.8698  ?   ?    45.437   4.2584  ?   ?       ?      ? 
1 1 1   13    3   41 o   16.933   6.8248   1.9470   3.5592   1.9470   3.5592  ?   ?    16.933   6.8248  ?   ?       ?      ? 
1 1 1   13    3   42 o   53.528   4.2902   31.474   4.5366   37.086   6.4683   26.040   6.3644   58.647   5.5147   48.409   6.5735 10.23716 8.580373 
1 1 1   13    3   43 o   22.316   4.5806   5.8801   2.1894   6.7253   2.7355   4.3733   3.6521   24.449   5.6949   20.183   7.1761 4.266430 9.161233 
1 1 1   13    3   44 o   15.880   4.6542   1.3816   2.4214   0.6061   3.2579   2.3386   3.6193   14.593   6.2505   17.168   6.8977 -2.575631 9.308451 
1 1 1   13    3   45 o   27.385   4.9208   9.0078   2.6997   8.1903   3.6681   9.9740   3.9878   26.037   6.9227   28.733   6.9953 -2.695679 9.841660 
1 1 1   13    3   46 o   33.902   4.5288   13.424   2.9932   14.208   4.1066   12.536   4.3720   35.590   5.7694   32.214   6.9824 3.375286 9.057569 
1 1 1   13    3   47 o   18.510   4.3920   3.2952   2.6177   7.3889   3.1756  -5.3849   4.6241   24.585   6.3977   12.435   6.0191 12.15030 8.784074 
1 1 1   13    3   48 o   12.647   4.1414  -1.6265   2.4677  -1.0839   3.1531  -2.4841   3.9644   12.418   5.6665   12.876   6.0413 -0.4578447 8.282880 
1 1 1   13    3   49 o   16.981   4.5330   3.3102   2.0353   3.8779   2.3000   1.2609   4.3697   17.968   5.7058   15.995   7.0453 1.973418 9.066031 
1 1 1   13    3   50 o   16.873   5.5857   3.3961   2.1952   3.3961   2.1952  ?   ?    16.873   5.5857  ?   ?       ?      ? 
1 1 1   13    4    0 o  153.275   2.9378  235.661   12.715  235.661   12.715  235.661   12.715  153.275   4.1547  153.275   4.1547 -0.000000 0.000000 
1 1 1   13    4    1 o  108.761   2.1771  118.381   4.7347  115.269   6.6471  121.587   6.7459  107.309   3.0972  110.213   3.0604 -2.903244 4.354116 
1 1 1   13    4    2 o  122.537   2.0931  151.115   5.0668  144.630   7.7042  156.058   6.7260  120.197   3.2048  124.876   2.6931 -4.678360 4.186121 
1 1 1   13    4    3 o  154.576   2.2473  239.981   6.8694  233.699   10.460  244.745   9.1094  152.778   3.4231  156.374   2.9127 -3.595596 4.494625 
1 1 1   13    4    4 o  148.726   2.9002  221.587   8.6265  224.151   12.219  219.038   12.181  149.585   4.0842  147.867   4.1188 1.718094 5.800463 
1 1 1   13    4    5 o   71.524   2.3236   51.520   3.2443   49.775   5.1393   52.677   4.1832   70.502   3.6448   72.547   2.8831 -2.044930 4.647252 
1 1 1   13    4    6 o  153.949   2.3979  237.339   7.3810  243.286   10.430  231.373   10.447  155.884   3.3453  152.014   3.4362 3.869537 4.795719 
1 1 1   13    4    7 o  225.033   2.6407  505.269   11.788  521.492   17.973  493.023   15.615  228.172   3.9385  221.894   3.5187 6.278305 5.281329 
1 1 1   13    4    8 o  120.935   2.3651  147.278   5.4208  143.763   9.2339  149.126   6.6961  119.804   3.8537  122.067   2.7428 -2.263176 4.730136 
1 1 1   13    4    9 o   63.490   2.2962   40.323   2.8917   40.634   4.3876   40.084   3.8449   63.702   3.4439   63.279   3.0381 0.4234123 4.592421 
1 1 1   13    4   10 o  265.704   4.6822  737.225   21.157  656.964   42.120  764.310   24.468  255.271   8.2499  276.136   4.4304 -20.86485 9.364311 
1 1 1   13    4   11 o  166.003   2.7795  277.067   9.0382  271.295   14.227  280.973   11.703  164.514   4.3239  167.492   3.4937 -2.977890 5.558975 
1 1 1   13    4   12 o  100.909   2.3324  105.084   4.4024   92.779   7.4817  111.601   5.4448   96.224   3.8876  105.594   2.5782 -9.369904 4.664827 
1 1 1   13    4   13 o  130.292   2.2853  169.951   5.9540  167.390   8.3229  172.636   8.5210  129.287   3.2188  131.296   3.2450 -2.008682 4.570578 
1 1 1   13    4   14 o   90.799   2.1622   82.513   3.9183   81.989   5.3630   83.112   5.7388   90.494   2.9632   91.104   3.1496 -0.6103058 4.324378 
1 1 1   13    4   15 o  141.001   2.3671  199.081   6.6737  197.599   9.3232  200.637   9.5571  140.465   3.3187  141.538   3.3762 -1.072113 4.734149 
1 1 1   13    4   16 o   98.922   2.0791   99.047   4.0559   90.319   6.1071  105.934   5.4252   94.969   3.2153  102.875   2.6368 -7.906059 4.158239 
1 1 1   13    4   17 o   48.324   2.1955   23.368   2.1164   23.613   3.1153   23.158   2.8840   48.557   3.2079   48.091   2.9985 0.4655647 4.391064 
1 1 1   13    4   18 o   66.462   2.0856   44.289   2.7599   43.613   4.0845   44.857   3.7438   65.991   3.0947   66.934   2.7967 -0.9435501 4.171171 
1 1 1   13    4   19 o  176.178   2.4169  311.254   8.4375  308.939   12.808  313.028   11.215  175.576   3.6474  176.781   3.1720 -1.204834 4.833751 
1 1 1   13    4   20 o  186.029   2.4629  346.149   9.0894  351.806   13.808  341.823   12.074  187.344   3.6853  184.714   3.2684 2.630753 4.925812 
1 1 1   13    4   21 o  129.682   2.2118  169.310   5.6785  162.090   8.5637  174.975   7.5862  127.184   3.3666  132.180   2.8696 -4.995399 4.423698 
1 1 1   13    4   22 f  168.645   2.3918  285.220   7.9934  283.894   12.138  286.235   10.621  168.272   3.6068  169.017   3.1421 -0.7454224 4.783501 
1 1 1   13    4   23 f  105.072   2.4531  110.094   5.0786  114.330   7.9586  107.184   6.5961  106.743   3.7280  103.400   3.1896 3.342384 4.906229 
1 1 1   13    4   24 o   77.788   2.3954   60.839   3.6757   59.802   5.6616   61.595   4.8328   77.194   3.6671   78.383   3.0828 -1.189507 4.790783 
1 1 1   13    4   25 o  164.688   2.6956  271.422   8.7280  277.610   13.730  267.227   11.306  166.196   4.1307  163.181   3.4644 3.015518 5.391174 
1 1 1   13    4   26 o   64.938   2.5291   42.226   3.2790   45.592   4.7905   39.259   4.4977   67.367   3.5556   62.510   3.5976 4.856724 5.058140 
1 1 1   13    4   27 o   92.158   2.3672   86.279   4.2972  102.685   6.0483   69.557   6.1063  101.147   2.9899   83.170   3.6710 17.97728 4.734497 
1 1 1   13    4   28 o   40.858   5.4873   16.945   4.4841   16.945   4.4841  ?   ?    40.858   5.4873  ?   ?       ?      ? 
1 1 1   13    4   29 o  121.740   4.0108  151.047   9.7563  153.990   13.594  147.921   14.010  123.020   5.5252  120.460   5.8152 2.559898 8.021538 
1 1 1   13    4   30 o   72.092   3.4520   53.544   4.5835   54.836   5.5390   50.737   8.1635   73.715   3.7570   70.468   5.7923 3.246719 6.904087 
1 1 1   13    4   31 o   50.002   3.5363   24.602   3.3494   22.942   4.0655   28.110   5.9095   47.585   4.2719   52.418   5.6369 -4.833923 7.072693 
1 1 1   13    4   32 f   79.980   3.9419   66.219   6.2295   75.811   8.6709   55.986   8.9557   86.208   5.0290   73.752   6.0715 12.45634 7.883780 
1 1 1   13    4   33 o   44.210   3.9354   20.674   3.1750   21.682   3.8408   18.498   5.6420   46.220   4.1549   42.201   6.6848 4.019142 7.870814 
1 1 1   13    4   34 o   24.051   4.7304   6.4109   2.2690   6.9892   2.6835   4.9605   4.2498   25.626   5.4045   22.476   7.7652 3.149599 9.460820 
1 1 1   13    4   35 o   12.693   5.7119  -1.3134   3.0446  -1.3134   3.0446  ?   ?    12.693   5.7119  ?   ?       ?      ? 
1 1 1   13    4   36 o   63.893   3.9737   41.629   5.0778   41.629   5.0778  ?   ?    63.893   3.9737  ?   ?       ?      ? 
1 1 1   13    4   37 o   68.309   3.4855   49.077   4.3795   50.479   5.3007   46.063   7.7739   70.344   3.7677   66.273   5.8650 4.070946 6.970945 
1 1 1   13    4   38 o   36.667   3.9701   13.454   2.6993   12.405   3.2091   15.992   4.9916   34.625   4.6341   38.709   6.4476 -4.084301 7.940146 
1 1 1   13    4   39 o   29.052   4.6348   9.5509   2.5115   10.127   3.0162   8.2489   4.5353   31.193   4.8348   26.912   7.9089 4.280987 9.269610 
1 1 1   13    4   40 o   39.535   4.4032   16.268   3.4816   16.268   3.4816  ?   ?    39.535   4.4032  ?   ?       ?      ? 
1 1 1   13    4   41 o   26.729   4.7042   7.1840   2.4567   4.7848   2.9925   12.144   4.3028   20.776   6.4946   32.682   6.8072 -11.90626 9.408357 
1 1 1   13    4   42 o   18.480   4.9542   2.9047   2.6816   0.3581   3.9737   5.0342   3.6337   15.721   6.8212   21.239   7.1865 -5.518011 9.908325 
1 1 1   13    4   43 f   33.565   4.2990   12.562   2.6698   12.558   3.2995   12.571   4.5437   34.371   4.7999   32.759   7.1334 1.611111 8.597942 
1 1 1   13    4   44 o   13.610   4.2043  -0.1541   2.1897   0.9956   3.1857  -1.1837   3.0148   14.902   6.2730   12.319   5.5995 2.583121 8.408633 
1 1 1   13    4   45 o   30.945   4.7561   11.540   2.9537   15.216   4.1325   7.7004   4.2232   37.042   5.5781   24.849   7.7050 12.19302 9.512226 
1 1 1   13    4   46 o   30.220   4.3827   11.174   2.7212   17.574   3.8294   4.6454   3.8675   40.266   4.7552   20.174   7.3634 20.09197 8.765313 
1 1 1   13    4   47 f   15.479   4.4693   1.5173   2.3036  -0.5074   3.2852   3.4757   3.2309   13.160   5.9272   17.798   6.6908 -4.637904 8.938582 
1 1 1   13    4   48 o   35.486   4.6258   15.244   3.1585   15.519   4.1511   14.864   4.8678   36.794   5.6409   34.177   7.3329 2.617100 9.251557 
1 1 1   13    4   49 o   18.533   4.6523   3.6793   2.1575   2.1072   2.7121   6.3892   3.5606   15.057   6.0013   22.010   7.1106 -6.953043 9.304589 
1 1 1   13    4   50 o   16.039   6.2230   2.7948   2.8581   2.7948   2.8581  ?   ?    16.039   6.2230  ?   ?       ?      ? 
1 1 1   13    5    0 o  113.448   2.1986  129.059   7.0433  129.059   7.0433  129.059   7.0433  113.448   3.1094  113.448   3.1094 -0.000000 0.000000 
1 1 1   13    5    1 o   52.545   2.3884   27.565   2.4639   27.246   3.1844   28.042   3.8892   52.172   3.0518   52.917   3.6748 -0.7448616 4.776780 
1 1 1   13    5    2 o  237.381   2.9506  564.531   14.008  558.894   19.784  570.197   19.836  236.191   4.1882  238.571   4.1572 -2.379669 5.901163 
1 1 1   13    5    3 o  285.532   3.7211  816.795   20.821  813.323   26.858  822.026   32.963  284.854   4.7143  286.210   5.7585 -1.355408 7.442117 
1 1 1   13    5    4 o  178.148   3.6193  319.301   11.148  320.354   12.874  316.145   22.288  178.862   3.5988  177.435   6.2807 1.426926 7.238664 
1 1 1   13    5    5 f   84.235   2.5984   71.094   4.3738   74.573   6.1902   67.626   6.1809   86.297   3.5866   82.174   3.7609 4.123123 5.196887 
1 1 1   13    5    6 f   90.506   2.3545   81.898   4.1734   81.455   5.3745   82.569   6.6234   90.210   2.9789   90.803   3.6471 -0.5933151 4.709075 
1 1 1   13    5    7 o   88.110   2.3462   78.111   4.0734   75.374   6.2668   80.114   5.3602   86.757   3.6117   89.463   2.9958 -2.706207 4.692459 
1 1 1   13    5    8 o  105.725   2.4236  111.892   5.0513  112.119   7.8385  111.731   6.6060  105.805   3.7042  105.645   3.1265 0.1598358 4.847294 
1 1 1   13    5    9 o   54.904   2.3798   30.081   2.5886   30.924   3.9650   29.454   3.4175   55.568   3.5678   54.240   3.1503 1.327248 4.759562 
1 1 1   13    5   10 f  129.567   3.2871  174.590   7.3253  155.967   14.362  181.139   8.5164  124.630   5.7618  134.504   3.1658 -9.874268 6.574222 
1 1 1   13    5   11 o  223.678   3.2100  505.023   14.031  485.331   22.125  518.269   18.146  219.938   5.0299  227.418   3.9896 -7.480240 6.420009 
1 1 1   13    5   12 o  153.324   2.5894  238.829   7.4518  225.730   12.831  245.496   9.1540  150.056   4.2752  156.592   2.9229 -6.535599 5.178895 
1 1 1   13    5   13 f   41.044   2.3792   17.034   1.9218   17.906   2.5416   15.869   2.9367   42.289   3.0050   39.799   3.6894 2.490231 4.758380 
1 1 1   13    5   14 o  148.092   2.3747  219.450   7.0297  210.038   9.7889  229.472   10.102  144.815   3.3798  151.369   3.3367 -6.554337 4.749397 
1 1 1   13    5   15 o  117.082   2.0997  137.945   4.8673  131.880   7.3341  142.718   6.5067  114.760   3.1954  119.405   2.7247 -4.645195 4.199334 
1 1 1   13    5   16 o  157.889   2.3094  249.260   7.2367  252.847   10.968  246.494   9.6306  158.879   3.4516  156.898   3.0691 1.981277 4.618759 
1 1 1   13    5   17 o  196.238   2.4958  385.605   9.7107  387.388   14.749  384.241   12.902  196.615   3.7506  195.862   3.2936 0.7532043 4.991515 
1 1 1   13    5   18 o  237.554   2.7603  567.968   12.968  549.500   19.698  582.094   17.229  234.086   4.2075  241.022   3.5741 -6.936508 5.520647 
1 1 1   13    5   19 o  107.881   2.2673  116.421   4.8867  113.294   6.7269  119.915   7.1109  106.351   3.1626  109.410   3.2496 -3.058464 4.534529 
1 1 1   13    5   20 o   82.458   2.2599   68.053   3.7163   67.305   5.0560   68.932   5.4811   81.971   3.0840   82.945   3.3040 -0.9741516 4.519705 
1 1 1   13    5   21 o  123.678   2.6029  153.098   6.3577  154.883   9.8249  151.812   8.3389  124.274   3.9529  123.082   3.3875 1.191849 5.205853 
1 1 1   13    5   22 o  140.750   2.3916  198.436   6.7287  194.328   9.3285  202.893   9.7150  139.236   3.3499  142.265   3.4144 -3.028763 4.783283 
1 1 1   13    5   23 o  161.846   2.4701  262.504   7.9918  253.250   11.110  272.426   11.505  158.893   3.4961  164.799   3.4905 -5.906616 4.940243 
1 1 1   13    5   24 o   69.325   2.8422   48.310   3.9185   48.659   5.2804   47.881   5.8459   69.621   3.7923   69.029   4.2344 0.5916367 5.684321 
1 1 1   13    5   25 o   20.123   4.7984   3.9163   2.3623   5.2022   2.8642   1.1810   4.1774   22.341   6.1971   17.906   7.3275 4.434519 9.596751 
1 1 1   13    5   26 o   20.240   5.8430   4.2402   2.4971   4.2402   2.4971  ?   ?    20.240   5.8430  ?   ?       ?      ? 
1 1 1   13    5   27 o   51.620   4.7149   29.212   3.7292   30.478   4.2139   24.642   8.0086   55.035   3.8284   48.206   8.6177 6.829128 9.429781 
1 1 1   13    5   28 o   70.578   3.8859   50.875   5.4528   54.627   7.5159   46.705   7.9229   73.413   5.1189   67.743   5.8478 5.669792 7.771703 
1 1 1   13    5   29 o   65.254   3.9456   43.476   5.1335   45.700   7.1179   41.066   7.4107   67.053   5.3077   63.455   5.8394 3.598381 7.891147 
1 1 1   13    5   30 o   40.015   4.4943   18.847   2.9835   21.714   3.5763   12.282   5.4111   46.367   3.8564   33.662   8.1193 12.70520 8.988652 
1 1 1   13    5   31 o   71.722   4.0166   53.325   5.6674   62.908   7.9163   43.248   8.1173   78.595   5.0361   64.849   6.2586 13.74631 8.033233 
1 1 1   13    5   32 o   40.578   4.1060   17.499   2.9377   18.057   3.5279   16.236   5.3050   42.193   4.1807   38.963   7.0680 3.229580 8.211908 
1 1 1   13    5   33 o   98.575   3.4845   99.687   6.3646  100.481   7.6977   97.973   11.315   99.592   3.8646   97.558   5.7993 2.034050 6.968978 
1 1 1   13    5   34 o   46.713   3.5561   21.644   3.0876   20.515   3.6922   24.272   5.6305   44.933   4.1086   48.494   5.8054 -3.560917 7.112217 
1 1 1   13    5   35 o   56.967   4.0595   33.659   4.6216   31.872   6.4443   35.551   6.6316   55.384   5.8178   58.551   5.6631 -3.167004 8.118989 
1 1 1   13    5   36 o   61.053   4.0097   38.039   4.8960   38.039   4.8960  ?   ?    61.053   4.0097  ?   ?       ?      ? 
1 1 1   13    5   37 o   45.001   4.2620   23.217   3.2698   25.979   3.9678   17.372   5.7720   50.420   3.9348   39.583   7.5616 10.83680 8.524076 
1 1 1   13    5   38 f   35.296   5.2119   14.047   3.6187   10.994   5.2444   16.822   4.9997   30.865   8.3101   39.726   6.2927 -8.861244 10.42381 
1 1 1   13    5   39 o   60.261   3.9623   37.337   4.7754   37.337   4.7754  ?   ?    60.261   3.9623  ?   ?       ?      ? 
1 1 1   13    5   40 f   55.095   4.0138   31.402   4.4228   31.402   4.4228  ?   ?    55.095   4.0138  ?   ?       ?      ? 
1 1 1   13    5   41 o   44.262   4.0530   20.433   3.2895   19.503   3.9057   22.702   6.1017   43.164   4.5242   45.359   6.7260 -2.194611 8.106042 
1 1 1   13    5   42 o   29.840   5.6933   10.656   3.4430   11.993   5.3287   9.6981   4.5111   31.251   8.3597   28.428   7.7312 2.822763 11.38665 
1 1 1   13    5   43 o   45.071   4.0216   22.659   3.4543   24.338   4.4015   19.965   5.5740   47.948   4.5898   42.195   6.6051 5.753902 8.043214 
1 1 1   13    5   44 o   17.069   4.6546   2.6548   2.2695   3.2638   3.0607   1.9111   3.3826   17.846   6.5469   16.291   6.6180 1.554382 9.309145 
1 1 1   13    5   45 o   18.380   4.7136   2.8831   2.2128   1.2528   2.7200   6.0733   3.8049   14.344   5.8985   22.416   7.3538 -8.071912 9.427172 
1 1 1   13    5   46 o   33.506   4.4771   12.894   2.8364   12.357   3.5578   13.832   4.6985   33.402   5.3258   33.610   7.1983 -0.2080078 8.954290 
1 1 1   13    5   47 o   12.004   3.8467  -1.0148   2.0431  -2.4144   2.9647   0.2511   2.8196   10.961   5.1631   13.047   5.7035 -2.085906 7.693350 
1 1 1   13    5   48 o   24.300   5.5815   7.9034   3.0672   8.6325   4.7904   7.3969   3.9930   24.934   8.2514   23.666   7.5184 1.267126 11.16293 
1 1 1   13    5   49 o   17.846   4.5589   3.8061   2.1954   4.9824   2.7685   1.8130   3.6037   19.997   6.2460   15.695   6.6425 4.301647 9.117817 
1 1 1   13    5   50 o   13.419   6.2088  -1.0305   3.9448  -1.0305   3.9448  ?   ?    13.419   6.2088  ?   ?       ?      ? 
1 1 1   13    6    0 o  159.611   2.4317  255.269   10.967  255.269   10.967  255.269   10.967  159.611   3.4390  159.611   3.4390 -0.000000 0.000000 
1 1 1   13    6    1 o  184.805   2.5893  342.025   9.5699  345.472   13.526  338.569   13.542  185.739   3.6411  183.871   3.6825 1.867813 5.178640 
1 1 1   13    6    2 o  126.928   3.2677  165.059   7.1341  168.677   8.2580  154.415   14.164  129.806   3.1809  124.050   5.7091 5.755859 6.535403 
1 1 1   13    6    3 o   94.860   2.3483   89.301   4.3788   86.036   5.6443   94.237   6.9394   92.710   3.0441   97.010   3.5766 -4.300041 4.696669 
1 1 1   13    6    4 o   65.357   2.3176   42.526   2.9653   41.634   3.8023   43.910   4.7374   64.495   2.9478   66.219   3.5770 -1.724594 4.635114 
1 1 1   13    6    5 o   50.658   3.3328   25.814   3.1621   25.984   3.8548   25.463   5.5291   50.935   3.7840   50.380   5.4874 0.5552330 6.665621 
1 1 1   13    6    6 o  101.086   3.0473  103.366   5.4109  100.341   10.509  104.458   6.3119  100.020   5.2536  102.151   3.0895 -2.131378 6.094648 
1 1 1   13    6    7 o  143.954   2.6312  209.143   7.4213  199.186   11.582  216.079   9.6664  141.000   4.1072  146.907   3.2900 -5.907074 5.262372 
1 1 1   13    6    8 o  203.962   3.0460  417.320   12.196  414.696   19.144  419.112   15.823  203.379   4.7065  204.544   3.8680 -1.165482 6.091972 
1 1 1   13    6    9 o  231.921   4.4410  548.026   19.338  518.021   33.263  563.345   23.767  226.857   7.3313  236.985   5.0144 -10.12828 8.882067 
1 1 1   13    6   10 o  328.978   4.4770  1087.86   29.456  1089.64   41.584  1086.07   41.731  329.252   6.3150  328.705   6.3478 0.5476074 8.953981 
1 1 1   13    6   11 o  140.046   2.6194  197.932   7.1752  189.281   11.268  203.832   9.3058  137.424   4.0998  142.668   3.2614 -5.243652 5.238747 
1 1 1   13    6   12 o  174.219   2.5366  304.007   8.8375  300.953   12.381  307.179   12.618  173.328   3.5716  175.109   3.6030 -1.780823 5.073261 
1 1 1   13    6   13 o  164.390   2.4745  270.648   8.1350  267.106   11.414  274.305   11.597  163.298   3.4949  165.483   3.5040 -2.185028 4.949008 
1 1 1   13    6   14 o   27.833   3.0648   8.1609   1.5986   9.2891   2.0999   6.6054   2.4656   30.454   3.4476   25.212   5.0680 5.241772 6.129502 
1 1 1   13    6   15 o  102.191   2.1817  104.386   4.4551  100.043   6.1476  109.189   6.4654   99.957   3.0752  104.425   3.0957 -4.468559 4.363481 
1 1 1   13    6   16 o   39.956   2.7141   16.060   2.1191   16.295   2.7315   15.704   3.3584   40.334   3.3860   39.578   4.2428 0.7569237 5.428292 
1 1 1   13    6   17 o  318.247   3.6120  1016.83   22.989  1007.04   32.394  1026.76   32.631  316.702   5.1143  319.792   5.1019 -3.089722 7.223968 
1 1 1   13    6   18 o  103.758   2.2907  107.984   4.7391  109.847   6.4859  105.851   6.9414  104.727   3.0966  102.789   3.3765 1.937698 4.581460 
1 1 1   13    6   19 o  200.245   2.7129  401.893   10.863  396.340   15.215  407.668   15.516  198.836   3.8261  201.655   3.8470 -2.818817 5.425767 
1 1 1   13    6   20 o  103.950   2.2640  108.255   4.6992  108.263   6.4649  108.246   6.8425  103.960   3.1093  103.941   3.2915 0.1895142E-01 4.527940 
1 1 1   13    6   21 o  123.383   2.3112  152.424   5.6984  149.835   7.8735  155.272   8.2579  122.288   3.2192  124.479   3.3170 -2.191216 4.622320 
1 1 1   13    6   22 o  166.375   2.4917  277.452   8.2885  272.560   11.543  282.659   11.909  164.865   3.5009  167.885   3.5467 -3.020538 4.983460 
1 1 1   13    6   23 o   68.280   2.6016   46.923   3.5296   45.474   5.2560   48.114   4.7634   67.301   3.9048   69.258   3.4389 -1.956474 5.203212 
1 1 1   13    6   24 o  148.408   2.9856  220.999   8.8546  210.052   12.263  232.920   12.798  144.571   4.2413  152.244   4.2032 -7.673096 5.971215 
1 1 1   13    6   25 o   82.460   2.8079   68.653   4.6034   71.790   6.2715   64.988   6.7785   84.539   3.7092   80.381   4.2164 4.157509 5.615760 
1 1 1   13    6   26 f   15.483   5.7048   1.9232   2.3261   1.9232   2.3261  ?   ?    15.483   5.7048  ?   ?       ?      ? 
1 1 1   13    6   27 f   88.253   4.2209   80.274   7.3128   86.805   9.7266   71.781   11.091   92.599   5.2520   83.907   6.6091 8.691902 8.441780 
1 1 1   13    6   28 o  147.942   4.2224  222.877   12.478  208.060   17.394  238.588   17.911  142.825   6.0893  153.059   5.8511 -10.23431 8.444802 
1 1 1   13    6   29 o   44.942   4.7381   21.525   4.0068   27.211   5.6077   15.595   5.7272   51.713   5.4219   38.171   7.7718 13.54212 9.476209 
1 1 1   13    6   30 f   16.823   4.5353   2.1715   2.0053   2.6244   2.3465   0.9451   3.8615   16.747   5.7716   16.900   6.9976 -0.1535549 9.070677 
1 1 1   13    6   31 o   27.484   4.9941   7.6582   2.9293   3.8605   3.9115   12.508   4.4203   20.694   7.4196   34.274   6.6870 -13.57987 9.988298 
1 1 1   13    6   32 o   81.424   3.4719   68.849   5.2528   71.120   6.4116   64.214   9.1603   83.820   3.8246   79.029   5.7956 4.791573 6.943793 
1 1 1   13    6   33 o   36.241   4.3032   14.012   2.7987   14.412   3.3936   13.161   4.9486   37.625   4.5098   34.857   7.3301 2.767864 8.606318 
1 1 1   13    6   34 o   30.006   4.5540   9.0170   2.4930   7.8388   2.9786   11.773   4.5554   27.093   5.6791   32.919   7.1205 -5.826004 9.107924 
1 1 1   13    6   35 o   70.640   4.0531   51.959   5.6983   45.974   8.0169   58.070   8.1009   66.374   6.0392   74.906   5.4074 -8.532722 8.106257 
1 1 1   13    6   36 o   27.714   5.5109   8.2367   2.9461   8.2367   2.9461  ?   ?    27.714   5.5109  ?   ?       ?      ? 
1 1 1   13    6   37 o   51.828   3.5969   27.854   3.4850   27.868   4.2430   27.825   6.1097   52.180   4.0657   51.475   5.9346 0.7054825 7.193729 
1 1 1   13    6   38 o   44.295   4.0043   21.099   3.3100   21.981   4.0759   19.388   5.6727   46.130   4.4178   42.461   6.6799 3.669090 8.008609 
1 1 1   13    6   39 o   38.352   5.0068   15.398   3.8404   15.398   3.8404  ?   ?    38.352   5.0068  ?   ?       ?      ? 
1 1 1   13    6   40 o   42.709   5.0654   19.264   4.3267   19.264   4.3267  ?   ?    42.709   5.0654  ?   ?       ?      ? 
1 1 1   13    6   41 o   38.094   4.7951   16.365   3.3528   16.642   4.1345   15.833   5.7297   39.570   5.2243   36.617   8.0424 2.952976 9.590287 
1 1 1   13    6   42 o   21.440   5.9321   4.3821   3.6155   5.4013   5.8000   3.7344   4.6239   22.782   8.8596   20.099   7.8909 2.682554 11.86420 
1 1 1   13    6   43 o   28.820   5.1701   9.8080   2.9486   9.3739   3.8245   10.444   4.6299   28.298   6.8263   29.341   7.7667 -1.043896 10.34024 
1 1 1   13    6   44 o   17.773   4.8310   2.6571   2.3985   1.4460   3.0621   4.5796   3.8579   15.226   6.2593   20.320   7.3604 -5.093792 9.661984 
1 1 1   13    6   45 o   52.579   3.7961   30.917   3.7627   32.161   4.6901   28.671   6.3032   54.979   4.2653   50.179   6.2807 4.800514 7.592146 
1 1 1   13    6   46 o   28.928   4.5822   10.144   2.6513   12.182   3.5980   7.7228   3.9220   33.047   5.4437   24.809   7.3723 8.238560 9.164302 
1 1 1   13    6   47 o   17.296   4.7940   2.9401   2.4320   1.9685   3.3292   4.0518   3.5613   15.819   6.5188   18.773   7.0310 -2.953695 9.588060 
1 1 1   13    6   48 o   17.036   4.6434   3.1192   2.2220   3.1423   2.9439   3.0886   3.3872   16.924   6.3815   17.148   6.7469 -0.2241898 9.286735 
1 1 1   13    6   49 o   29.580   6.2372   10.786   3.5748   10.786   3.5748  ?   ?    29.580   6.2372  ?   ?       ?      ? 
1 1 1   13    7    0 o  113.795   2.7062  130.033   8.6886  130.033   8.6886  130.033   8.6886  113.795   3.8271  113.795   3.8271 -0.000000 0.000000 
1 1 1   13    7    1 o   68.544   2.4105   48.013   3.2109   51.978   4.1864   42.350   5.0038   72.063   2.9047   65.026   3.8476 7.037567 4.820911 
1 1 1   13    7    2 o  176.742   3.5204  310.826   10.800  308.444   12.463  318.008   21.642  175.508   3.5505  177.977   6.0800 -2.469040 7.040768 
1 1 1   13    7    3 o   79.241   3.0705   65.148   4.1639   67.396   4.8252   58.590   8.2408   82.057   2.9401   76.425   5.3915 5.632515 6.141034 
1 1 1   13    7    4 o  127.688   2.5760  164.886   6.4166  171.148   8.3009  155.590   10.114  130.752   3.1743  124.624   4.0579 6.127876 5.151995 
1 1 1   13    7    5 o  129.395   2.7653  167.749   7.1546  170.623   10.074  164.824   10.163  130.516   3.8592  128.273   3.9615 2.242737 5.530521 
1 1 1   13    7    6 o   96.885   2.9490   91.498   5.1078   99.751   9.9239   88.523   5.9574   99.737   4.9751   94.034   3.1677 5.702873 5.897943 
1 1 1   13    7    7 o   83.279   2.3655   69.946   3.8866   66.112   5.9149   72.859   5.1560   81.246   3.6401   85.312   3.0218 -4.065651 4.730958 
1 1 1   13    7    8 f  242.989   3.3670  593.122   16.045  586.637   25.234  597.523   20.788  241.805   5.2178  244.173   4.2568 -2.368423 6.733965 
1 1 1   13    7    9 o  150.019   2.9233  225.570   8.7700  227.167   12.331  223.937   12.475  150.559   4.0951  149.479   4.1729 1.080246 5.846677 
1 1 1   13    7   10 o   92.612   2.6315   85.900   4.8727   83.015   6.8288   88.892   6.9551   91.027   3.7510   94.197   3.6918 -3.169762 5.262976 
1 1 1   13    7   11 o   89.439   2.4063   80.190   4.2387   79.722   6.5850   80.521   5.5387   89.204   3.6910   89.675   3.0882 -0.4711304 4.812509 
1 1 1   13    7   12 f  106.505   2.2238  113.691   4.7308  116.003   6.5671  111.196   6.8208  107.636   3.0506  105.374   3.2365 2.262573 4.447556 
1 1 1   13    7   13 o  183.681   2.6027  337.931   9.5602  330.862   13.415  345.228   13.628  181.728   3.6909  185.634   3.6707 -3.905350 5.205450 
1 1 1   13    7   14 o  132.140   2.3102  174.949   6.1015  177.892   8.5237  171.858   8.7379  133.284   3.1976  130.996   3.3352 2.287903 4.620371 
1 1 1   13    7   15 o  248.703   3.0405  620.071   15.123  613.553   21.269  626.736   21.508  247.381   4.2988  250.024   4.3011 -2.643097 6.081066 
1 1 1   13    7   16 o  223.470   2.8551  500.462   12.757  485.015   17.895  516.426   18.192  219.960   4.0678  226.979   4.0074 -7.019028 5.710189 
1 1 1   13    7   17 o   49.234   2.5227   24.120   2.4633   23.068   3.2495   25.541   3.7767   47.986   3.3860   50.483   3.7406 -2.497395 5.045477 
1 1 1   13    7   18 o  127.259   2.3542  162.518   5.9803  168.077   8.2990  156.513   8.6253  129.535   3.2034  124.983   3.4506 4.552330 4.708302 
1 1 1   13    7   19 o   86.110   2.2541   74.144   3.8703   72.612   5.2505   75.967   5.7276   85.142   3.0833   87.077   3.2888 -1.934898 4.508123 
1 1 1   13    7   20 o   74.317   2.2912   55.071   3.3888   52.837   4.5371   57.890   5.0966   72.625   3.1237   76.008   3.3526 -3.383041 4.582314 
1 1 1   13    7   21 o   58.360   2.4130   33.687   2.7831   31.406   3.6198   36.985   4.3525   55.982   3.2330   60.738   3.5831 -4.755169 4.826020 
1 1 1   13    7   22 f  109.529   2.5655  120.650   5.5484  118.415   8.5129  122.300   7.3157  108.617   3.9188  110.442   3.3120 -1.825882 5.130931 
1 1 1   13    7   23 o   85.557   2.5450   73.463   4.3231   73.342   6.5160   73.558   5.7780   85.476   3.8116   85.637   3.3736 -0.1615295 5.090088 
1 1 1   13    7   24 o   92.747   2.8632   87.075   5.2707   94.831   7.2555   78.408   7.6696   97.185   3.7328   88.308   4.3425 8.877426 5.726388 
1 1 1   13    7   25 o   34.938   5.5628   14.618   3.1256   15.879   3.4502   8.8451   7.3815   39.717   4.3435   30.159   10.243 9.557980 11.12557 
1 1 1   13    7   26 o   73.653   2.8353   54.509   4.1595   53.639   5.6137   55.567   6.1939   73.022   3.8439   74.284   4.1690 -1.262009 5.670615 
1 1 1   13    7   27 o  143.008   3.3781  203.783   8.5319  213.085   16.715  200.506   9.9217  144.831   5.7706  141.186   3.5137 3.644989 6.756196 
1 1 1   13    7   28 o   72.346   3.4464   53.625   4.8254   50.550   7.7562   55.566   6.1634   70.506   5.5004   74.186   4.1540 -3.680130 6.892729 
1 1 1   13    7   29 o   34.837   4.5882   13.909   2.7817   15.671   3.3361   9.8884   5.0389   39.369   4.2369   30.304   8.1397 9.065281 9.176355 
1 1 1   13    7   30 o   38.139   4.8820   15.308   3.6205   18.019   5.2042   12.766   5.0400   41.872   6.2144   34.406   7.5311 7.466454 9.764009 
1 1 1   13    7   31 o   33.884   4.5292   12.453   2.7571   13.116   3.3280   11.002   4.9228   35.929   4.6314   31.839   7.7850 4.089138 9.058492 
1 1 1   13    7   32 o   80.028   3.4396   66.219   5.1065   67.816   6.2091   62.882   8.9767   81.850   3.7930   78.207   5.7391 3.642586 6.879211 
1 1 1   13    7   33 o   24.973   4.6271   7.5383   2.5807   9.8976   3.0115   1.0151   5.0076   31.132   4.8366   18.814   7.8898 12.31812 9.254244 
1 1 1   13    7   34 o   75.642   3.3980   58.472   4.8057   58.316   5.8421   58.800   8.4513   75.795   3.8539   75.489   5.5977 0.3062592 6.796092 
1 1 1   13    7   35 o   50.125   3.5575   24.991   3.3729   23.240   4.0874   28.729   5.9712   47.676   4.2867   52.575   5.6788 -4.898972 7.115092 
1 1 1   13    7   36 o   46.551   4.2334   22.694   3.9375   21.828   5.4233   23.658   5.7258   45.630   5.9426   47.472   6.0308 -1.841385 8.466724 
1 1 1   13    7   37 o   41.960   4.3066   18.083   3.6141   18.083   3.6141  ?   ?    41.960   4.3066  ?   ?       ?      ? 
1 1 1   13    7   38 o   30.499   4.9389   9.9891   2.9574   7.1562   3.8441   14.097   4.6292   25.266   7.2355   35.733   6.7244 -10.46740 9.877728 
1 1 1   13    7   39 o   53.543   4.4651   29.786   4.7814   29.786   4.7814  ?   ?    53.543   4.4651  ?   ?       ?      ? 
1 1 1   13    7   40 o   20.164   4.7281   3.9959   2.5746   7.1558   3.4040  -0.2278   3.9355   25.072   6.6700   15.255   6.7031 9.817007 9.456257 
1 1 1   13    7   41 f   41.463   5.5332   20.420   4.4063   13.068   6.2256   27.799   6.2373   32.425   9.1831   50.502   6.1753 -18.07655 11.06633 
1 1 1   13    7   42 o   27.992   8.5294   0.0000   0.0000  ?   ?    9.6591   5.2058  ?   ?    27.992   8.5294      ?      ? 
1 1 1   13    7   43 o   46.676   5.2441   25.240   4.7417   21.087   6.4316   30.184   7.0184   41.801   7.9790   51.552   6.8071 -9.750919 10.48814 
1 1 1   13    7   44 o   24.061   5.7727   7.0788   3.3168   8.2546   4.9063   6.0893   4.5011   25.545   8.3507   22.577   7.9727 2.968338 11.54545 
1 1 1   13    7   45 o   16.672   4.9533   1.5066   2.7956   2.8145   4.2334   0.4952   3.7228   18.216   7.4024   15.128   6.5838 3.088050 9.906686 
1 1 1   13    7   46 o   39.519   5.1853   19.225   3.9388   19.916   5.7748   18.624   5.3861   40.037   7.4894   39.001   7.1735 1.035454 10.37067 
1 1 1   13    7   47 o   17.525   4.8803   3.0379   2.5481   1.9641   3.6250   4.0867   3.5826   16.185   6.7454   18.865   7.0547 -2.680002 9.760640 
1 1 1   13    7   48 o   25.246   5.2189   8.5039   2.7718   8.7933   4.3466   8.3056   3.5984   25.195   7.8176   25.297   6.9162 -0.1015453 10.43780 
1 1 1   13    7   49 o   26.187   7.8158   9.5126   4.4016   9.5126   4.4016  ?   ?    26.187   7.8158  ?   ?       ?      ? 
1 1 1   13    8    0 o   27.899   3.9349   8.6438   2.7601   8.6438   2.7601   8.6438   2.7601   27.899   5.5648   27.899   5.5648 -0.000000 0.000000 
1 1 1   13    8    1 o  168.571   3.0764  285.068   10.354  304.573   14.646  265.585   14.638  174.353   4.2002  162.789   4.4960 11.56392 6.152727 
1 1 1   13    8    2 o  316.371   4.3841  1005.83   27.710  1059.81   39.192  951.866   39.184  324.900   6.0313  307.841   6.3643 17.05920 8.768202 
1 1 1   13    8    3 o   41.510   2.6406   17.564   2.1287   18.733   2.7577   15.842   3.3485   43.257   3.1876   39.763   4.2107 3.494133 5.281157 
1 1 1   13    8    4 o  237.299   3.2871  562.852   15.317  572.947   24.165  556.071   19.804  239.020   5.0550  235.578   4.2033 3.442276 6.574237 
1 1 1   13    8    5 o  152.264   2.6509  230.017   7.9508  244.517   12.529  220.240   10.288  156.226   4.0098  148.302   3.4685 7.923737 5.301807 
1 1 1   13    8    6 o  121.348   3.3684  149.804   7.7143  140.981   13.120  154.466   9.5368  118.520   5.5351  124.176   3.8401 -5.655472 6.736737 
1 1 1   13    8    7 o   81.805   3.0030   67.299   4.3708   66.566   8.3600   67.574   5.1274   81.456   5.1316   82.154   3.1206 -0.6983032 6.005937 
1 1 1   13    8    8 o  112.178   2.5606  128.393   5.5645  136.782   7.1774  115.753   8.8100  116.883   3.0703  107.473   4.0987 9.410118 5.121155 
1 1 1   13    8    9 o  139.485   2.8958  195.034   8.0768  198.603   11.387  191.421   11.458  140.773   4.0443  138.197   4.1456 2.576492 5.791612 
1 1 1   13    8   10 o   82.398   2.6356   67.940   4.3387   63.623   6.0305   72.571   6.2468   79.686   3.7839   85.110   3.6698 -5.424255 5.271216 
1 1 1   13    8   11 f   77.800   2.4249   61.214   3.7003   57.385   5.7285   63.955   4.8473   75.679   3.7847   79.922   3.0326 -4.242882 4.849814 
1 1 1   13    8   12 o  104.959   2.2328  110.502   4.6788  115.024   6.5192  105.700   6.7188  107.182   3.0412  102.736   3.2699 4.446320 4.465581 
1 1 1   13    8   13 o   91.355   2.2382   83.879   4.0735   88.450   5.6227   78.830   5.9095   93.991   2.9911   88.720   3.3304 5.270981 4.476417 
1 1 1   13    8   14 o  128.597   2.3039  165.630   5.9231  166.200   8.2688  165.029   8.4884  128.827   3.2093  128.367   3.3063 0.4599457 4.607723 
1 1 1   13    8   15 o  123.536   2.2593  152.508   5.5679  137.794   7.6971  168.661   8.0642  117.294   3.2811  129.779   3.1069 -12.48454 4.518692 
1 1 1   13    8   16 o  122.929   2.2726  151.279   5.5851  148.875   7.7632  153.857   8.0411  121.919   3.1837  123.939   3.2440 -2.019608 4.545284 
1 1 1   13    8   17 o  112.136   2.2895  126.173   5.1249  130.528   7.1127  121.469   7.3908  114.160   3.1152  110.113   3.3560 4.046539 4.579005 
1 1 1   13    8   18 o   60.240   2.4073   36.425   2.8696   36.823   3.8032   35.900   4.3725   60.631   3.1363   59.849   3.6530 0.7824020 4.814656 
1 1 1   13    8   19 o  204.717   2.7479  420.164   11.249  417.281   15.758  423.159   16.064  204.004   3.8622  205.429   3.9098 -1.425095 5.495778 
1 1 1   13    8   20 o   34.057   3.1224   11.915   2.0562   12.922   2.6619   10.426   3.2376   35.901   3.7072   32.214   5.0253 3.687576 6.244730 
1 1 1   13    8   21 o   91.508   2.5800   84.188   4.6600   82.660   7.1610   85.311   6.1373   90.764   3.9448   92.253   3.3264 -1.488602 5.160092 
1 1 1   13    8   22 o   18.571   4.5398   2.9848   2.1153   1.5839   2.9709   4.4252   3.0124   16.177   6.3306   20.965   6.5087 -4.788116 9.079635 
1 1 1   13    8   23 o  138.683   2.7026  193.047   7.3780  193.357   11.502  192.830   9.6172  138.730   4.1456  138.637   3.4685 0.9260559E-01 5.405204 
1 1 1   13    8   24 o   96.727   2.8712   93.908   5.5422   92.177   7.5604   95.918   8.1482   95.779   3.9468   97.676   4.1711 -1.896889 5.742390 
1 1 1   13    8   25 o  199.309   4.2499  403.440   15.737  404.897   19.045  400.305   27.941  200.375   4.7523  198.242   7.0473 2.133347 8.499892 
1 1 1   13    8   26 o  195.378   3.3443  385.494   13.062  392.923   18.311  377.797   18.638  197.330   4.6396  193.426   4.8179 3.903687 6.688674 
1 1 1   13    8   27 o   54.601   3.3388   29.387   3.3454   32.079   6.2144   28.288   3.9696   56.203   5.5285   52.998   3.7451 3.205364 6.677588 
1 1 1   13    8   28 o   35.024   4.2190   12.864   2.6341   12.401   4.7579   13.069   3.1631   34.096   7.2005   35.952   4.3991 -1.855675 8.437930 
1 1 1   13    8   29 o   25.525   4.8123   6.3364   2.3291   5.3680   2.7573   8.7477   4.3511   22.511   6.0097   28.539   7.5178 -6.027136 9.624678 
1 1 1   13    8   30 o   40.961   4.7191   17.583   3.7754   18.301   5.2421   16.809   5.4420   42.194   6.2119   39.728   7.1056 2.465893 9.438109 
1 1 1   13    8   31 o   25.000   4.8881   6.7100   2.4218   6.9272   2.9223   6.2338   4.3272   25.491   5.8524   24.509   7.8309 0.9820461 9.776134 
1 1 1   13    8   32 o   43.628   3.9389   18.299   3.0959   16.828   3.5988   22.489   6.0725   40.680   4.4233   46.576   6.5189 -5.896618 7.877895 
1 1 1   13    8   33 o   56.942   3.5915   33.643   3.7825   34.426   4.5878   31.982   6.6838   58.255   3.9376   55.628   6.0076 2.627625 7.183065 
1 1 1   13    8   34 o   28.331   4.6909   9.2568   2.5425   10.543   3.0501   6.3278   4.6027   32.081   4.7537   24.580   8.0882 7.501541 9.381714 
1 1 1   13    8   35 o   17.132   4.8487   1.7840   2.5099   2.2641   3.2465   1.0707   3.9572   17.284   6.6475   16.980   7.0605 0.3032188 9.697444 
1 1 1   13    8   36 o   52.999   4.2734   29.904   4.4552   34.936   6.2010   24.535   6.4051   57.948   5.3505   48.050   6.6650 9.897793 8.546899 
1 1 1   13    8   37 o   68.916   5.5467   49.747   7.6452   49.747   7.6452  ?   ?    68.916   5.5467  ?   ?       ?      ? 
1 1 1   13    8   38 o   21.080   8.7200   2.6260   5.9876   2.6260   5.9876  ?   ?    21.080   8.7200  ?   ?       ?      ? 
1 1 1   13    8   39 o   55.544   6.7145   33.685   7.4591   33.685   7.4591  ?   ?    55.544   6.7145  ?   ?       ?      ? 
1 1 1   13    8   40 o   22.666   5.9265   5.3947   3.5523   5.4973   5.1709   5.3030   4.8884   22.869   8.4906   22.462   8.2706 0.4065361 11.85297 
1 1 1   13    8   41 o   67.521   4.5258   50.596   5.9754   39.158   8.3988   62.320   8.5030   58.986   7.1193   76.056   5.5899 -17.07037 9.051657 
1 1 1   13    8   42 o   32.058   6.2158   12.916   4.1077   12.099   6.1830   13.562   5.4959   30.798   9.2778   33.319   8.2746 -2.521412 12.43168 
1 1 1   13    8   43 o   20.118   5.4103   3.8544   3.1209   6.1147   4.4636   1.6926   4.3652   22.810   7.9506   17.426   7.3397 5.383827 10.82056 
1 1 1   13    8   44 o   23.342   5.1239   6.6274   2.5999   6.8816   3.2116   6.1441   4.4286   24.102   6.5093   22.583   7.9148 1.518621 10.24772 
1 1 1   13    8   45 o   19.781   4.7879   4.4909   2.3334   5.4912   3.1345   3.2475   3.4945   21.520   6.6309   18.042   6.9086 3.478514 9.575898 
1 1 1   13    8   46 o   14.073   4.1939   0.9986   2.0187   1.2369   2.8588   0.7617   2.8510   14.374   5.9905   13.771   5.8711 0.6035872 8.387837 
1 1 1   13    8   47 o   16.146   4.5122   2.4211   2.1486   2.5320   3.1292   2.3221   2.9554   16.385   6.4728   15.906   6.2883 0.4790668 9.024447 
1 1 1   13    8   48 o   10.543   4.9466  -1.8974   2.6580  -1.8974   2.6580  ?   ?    10.543   4.9466  ?   ?       ?      ? 
1 1 1   13    8   49 o   16.366   4.4558   2.2920   2.1638   4.9985   3.3071   0.2660   2.8613   19.785   6.8486   12.947   5.7020 6.838182 8.911614 
1 1 1   13    9    0 o   92.488   2.6373   86.024   6.8747   86.024   6.8747   86.024   6.8747   92.488   3.7297   92.488   3.7297 -0.000000 0.000000 
1 1 1   13    9    1 o  142.029   2.8595  202.113   8.1219  205.152   11.479  199.066   11.494  143.100   4.0107  140.957   4.0770 2.143097 5.719056 
1 1 1   13    9    2 o  143.037   3.3752  211.238   8.3129  193.067   16.374  217.548   9.6490  138.671   5.9039  147.404   3.2730 -8.733627 6.750391 
1 1 1   13    9    3 o   52.140   3.3514   27.437   3.4313   26.259   5.3260   28.273   4.4865   51.162   5.2050   53.117   4.2232 -1.954170 6.702797 
1 1 1   13    9    4 o   98.118   3.2394   97.436   6.0418   93.485   10.180   99.585   7.5068   96.528   5.2730   99.708   3.7644 -3.180466 6.478856 
1 1 1   13    9    5 o  157.178   3.3952  245.385   9.3583  252.673   18.492  242.876   10.850  158.628   5.8287  155.729   3.4837 2.898712 6.790478 
1 1 1   13    9    6 o   63.658   2.6280   40.544   3.3429   38.241   4.6461   43.015   4.8134   61.785   3.7600   65.530   3.6726 -3.745899 5.256004 
1 1 1   13    9    7 o  205.570   3.0472  422.995   12.298  426.839   19.375  420.401   15.915  206.305   4.6958  204.835   3.8849 1.469055 6.094490 
1 1 1   13    9    8 o   72.613   2.4074   52.465   3.4183   51.227   4.3709   54.415   5.4848   71.528   3.0554   73.698   3.7211 -2.169609 4.814800 
1 1 1   13    9    9 o  142.195   2.9414  202.760   8.3603  210.388   11.811  195.102   11.835  144.883   4.0762  139.507   4.2417 5.375504 5.882822 
1 1 1   13    9   10 o  161.874   2.7429  259.984   8.7368  276.595   13.817  248.919   11.277  166.114   4.1590  157.633   3.5771 8.481171 5.485705 
1 1 1   13    9   11 o  118.683   2.5458  141.430   5.9382  139.318   9.2665  142.901   7.7352  117.909   3.9295  119.456   3.2377 -1.547119 5.091540 
1 1 1   13    9   12 o   97.292   2.2211   94.857   4.3170   96.641   6.0003   92.943   6.2158   98.244   3.0538   96.339   3.2260 1.904663 4.442134 
1 1 1   13    9   13 o   66.989   2.2727   45.021   3.0367   46.262   4.1797   43.633   4.4193   67.972   3.0745   66.005   3.3477 1.967361 4.545313 
1 1 1   13    9   14 o   14.588   3.7377   1.4726   1.3642   0.8293   1.6769   2.7313   2.3456   12.072   4.7481   17.104   5.7738 -5.032195 7.475390 
1 1 1   13    9   15 o  125.783   2.3294  158.641   5.8529  162.953   8.1533  154.055   8.4072  127.554   3.1960  124.011   3.3897 3.543236 4.658798 
1 1 1   13    9   16 o   61.576   2.3364   38.156   2.8514   39.421   3.8229   36.569   4.2808   62.740   3.0466   60.412   3.5430 2.327431 4.672791 
1 1 1   13    9   17 o   36.923   2.8662   13.772   2.0552   14.118   2.6287   13.229   3.2960   37.535   3.5017   36.310   4.5387 1.225029 5.732473 
1 1 1   13    9   18 o  140.476   2.3595  197.613   6.6260  194.530   9.2012  200.934   9.5495  139.342   3.3017  141.611   3.3718 -2.269302 4.719094 
1 1 1   13    9   19 o   73.677   2.2753   54.116   3.3406   51.413   4.4982   57.441   4.9883   71.639   3.1395   75.716   3.2941 -4.077095 4.550546 
1 1 1   13    9   20 o  139.885   2.2816  195.803   6.3782  188.995   8.8108  203.299   9.2451  137.335   3.2078  142.434   3.2454 -5.098801 4.563159 
1 1 1   13    9   21 o   79.990   2.6229   64.072   4.1535   65.054   6.3641   63.343   5.4820   80.505   3.9526   79.475   3.4489 1.029686 5.245777 
1 1 1   13    9   22 o   32.683   3.7651   10.810   2.3940   12.612   3.5748   9.3438   3.2236   35.395   5.0498   29.970   5.5862 5.425686 7.530287 
1 1 1   13    9   23 o   64.059   3.0293   41.288   3.8505   41.565   5.1429   40.936   5.8086   64.325   3.9976   63.794   4.5526 0.5312576 6.058636 
1 1 1   13    9   24 o  120.214   3.5910  142.770   7.9235  138.407   9.4164  153.352   14.664  117.328   4.0129  123.100   5.9563 -5.772186 7.181973 
1 1 1   13    9   25 o   88.021   3.7424   76.657   5.8456   74.767   6.8030   81.991   11.428   86.205   3.9459   89.837   6.3602 -3.632622 7.484761 
1 1 1   13    9   26 o  119.123   2.6362  143.040   6.1803  141.409   9.6094  144.191   8.0711  118.475   4.0554  119.772   3.3694 -1.296684 5.272492 
1 1 1   13    9   27 o  103.860   3.4236  115.540   6.1155   96.512   11.733  122.638   7.1659   97.291   6.0297  110.429   3.2446 -13.13774 6.847260 
1 1 1   13    9   28 o   32.964   4.7245   10.971   3.0570   16.426   4.7298   7.0569   4.0062   40.117   5.8951   25.812   7.3845 14.30415 9.449015 
1 1 1   13    9   29 o   90.400   5.6078   0.0000   0.0000  ?   ?    83.501   10.139  ?   ?    90.400   5.6078      ?      ? 
1 1 1   13    9   30 o   51.748   4.3422   27.549   4.4862   25.883   6.3706   29.189   6.3185   50.145   6.3522   53.351   5.9217 -3.205849 8.684322 
1 1 1   13    9   31 o   45.755   4.6849   21.446   4.2561   18.285   5.7119   25.393   6.3815   41.962   6.8060   49.547   6.4399 -7.584816 9.369813 
1 1 1   13    9   32 o   31.824   4.8946   10.896   3.4250   2.6715   4.8088   19.364   4.8793   20.240   8.0151   43.407   5.6204 -23.16643 9.789293 
1 1 1   13    9   33 o   26.899   5.5808   7.7961   3.2170   9.1085   4.6200   6.5609   4.4821   28.847   7.8146   24.950   7.9695 3.897127 11.16161 
1 1 1   13    9   34 o  125.204   4.1688  163.091   10.433  156.523   14.714  169.733   14.796  122.580   6.0017  127.827   5.7873 -5.247223 8.337511 
1 1 1   13    9   35 o   68.309   4.0989   48.678   5.5899   52.214   7.9454   45.213   7.8658   70.856   5.6067   65.761   5.9806 5.095085 8.197728 
1 1 1   13    9   36 o   56.301   4.3010   33.477   4.8038   28.670   6.7651   38.366   6.8225   52.008   6.5039   60.595   5.6296 -8.586700 8.601926 
1 1 1   13    9   37 o   47.139   5.2425   24.573   4.6813   23.949   7.4517   24.980   6.0169   45.812   8.4502   48.467   6.2072 -2.655670 10.48503 
1 1 1   13    9   38 o   33.299   6.1204   12.123   3.9236   12.123   3.9236  ?   ?    33.299   6.1204  ?   ?       ?      ? 
1 1 1   13    9   39 o   41.788   4.1450   18.139   3.3930   15.943   4.3007   21.759   5.5219   38.687   5.5583   44.889   6.1506 -6.202354 8.289989 
1 1 1   13    9   40 o   49.135   4.1955   26.233   3.8545   26.572   4.7220   25.555   6.6730   50.298   4.6940   47.972   6.9551 2.326038 8.390923 
1 1 1   13    9   41 f   40.585   4.3589   16.992   3.3599   14.747   4.0597   21.873   5.9859   36.974   5.4900   44.196   6.7721 -7.222130 8.717818 
1 1 1   13    9   42 o   73.762   4.3434   59.935   6.4001   63.920   9.1897   56.182   8.9186   76.271   6.0244   71.253   6.2585 5.018478 8.686875 
1 1 1   13    9   43 o   33.348   5.1181   13.754   3.2499   15.269   4.0481   11.007   5.4511   37.400   5.4118   29.295   8.6885 8.105473 10.23611 
1 1 1   13    9   44 o   49.781   3.8967   26.281   3.7538   23.184   4.6555   32.037   6.3465   46.148   5.0441   53.413   5.9409 -7.265106 7.793438 
1 1 1   13    9   45 o   15.692   4.4775   1.8914   2.1697   2.0175   3.0664   1.7649   3.0706   15.861   6.3588   15.522   6.3055 0.3387108 8.955038 
1 1 1   13    9   46 o   24.664   5.0842   7.7437   2.6809   8.8584   3.8174   6.6589   3.7659   26.475   7.0727   22.852   7.3057 3.623007 10.16836 
1 1 1   13    9   47 o   15.359   4.3262   1.9177   2.0432   3.0273   2.8719   0.7807   2.9073   16.887   6.3161   13.830   5.9136 3.056747 8.652413 
1 1 1   13    9   48 o   32.051   6.1526   12.569   3.8033   12.569   3.8033  ?   ?    32.051   6.1526  ?   ?       ?      ? 
1 1 1   13    9   49 o   12.827   3.9742   0.2974   1.9469   0.9883   2.9013  -0.2686   2.6258   13.757   5.8957   11.897   5.3309 1.860265 7.948452 
1 1 1   13   10    0 o   54.144   2.7684   29.800   4.1952   29.800   4.1952   29.800   4.1952   54.144   3.9151   54.144   3.9151 -0.000000 0.000000 
1 1 1   13   10    1 o  345.459   4.6442  1199.71   32.087  1201.84   45.369  1197.57   45.387  345.767   6.5607  345.150   6.5750 0.6180115 9.288310 
1 1 1   13   10    2 o  165.463   3.4663  271.193   10.051  281.660   19.922  267.619   11.642  167.463   5.9482  163.463   3.5610 3.999802 6.932660 
1 1 1   13   10    3 o  164.076   3.4879  270.167   9.9829  269.739   19.733  270.314   11.573  163.867   6.0212  164.285   3.5222 -0.4183502 6.975703 
1 1 1   13   10    4 f   83.262   3.1845   71.100   5.0632   63.782   8.2826   75.467   6.3979   79.727   5.1943   86.796   3.6856 -7.069374 6.369013 
1 1 1   13   10    5 o  127.297   2.5700  163.671   6.4063  155.333   10.005  169.465   8.3404  124.502   4.0179  130.092   3.2056 -5.589989 5.139943 
1 1 1   13   10    6 o   96.664   2.4428   94.279   4.6269   89.963   7.2233   97.283   6.0252   94.757   3.8115   98.571   3.0563 -3.813599 4.885523 
1 1 1   13   10    7 o   81.443   3.1790   64.993   4.8906   62.095   5.9412   71.083   8.6134   78.724   3.7735   84.161   5.1172 -5.437019 6.358029 
1 1 1   13   10    8 o  212.558   3.4169  453.577   14.514  471.739   20.450  435.143   20.603  216.865   4.7150  208.251   4.9466 8.613541 6.833744 
1 1 1   13   10    9 o  279.153   4.0275  783.080   22.475  806.226   31.665  759.582   31.905  283.335   5.5879  274.971   5.8015 8.363892 8.054918 
1 1 1   13   10   10 f  232.161   4.1658  539.308   16.802  546.032   33.526  537.053   19.416  232.855   7.1989  231.468   4.1942 1.387375 8.331598 
1 1 1   13   10   11 o  120.287   3.1412  139.516   6.6236  156.690   13.361  133.921   7.6267  124.935   5.3473  115.639   3.2976 9.295364 6.282321 
1 1 1   13   10   12 f  166.758   2.5125  278.575   8.3783  279.273   11.759  277.855   11.941  166.973   3.5212  166.544   3.5849 0.4295044 5.024948 
1 1 1   13   10   13 o  123.501   2.3095  152.670   5.7028  148.393   7.9592  157.181   8.1751  121.725   3.2693  125.277   3.2628 -3.552521 4.618927 
1 1 1   13   10   14 o   12.939   3.6625   0.8341   1.3886   0.9556   1.7127   0.6009   2.3720   12.405   4.8164   13.473   5.5188 -1.067585 7.324938 
1 1 1   13   10   15 o   17.973   3.9304   3.2931   1.5856   4.0331   2.0176   2.0980   2.5641   19.673   5.0902   16.273   5.9901 3.399899 7.860754 
1 1 1   13   10   16 o  176.057   2.5336  310.555   8.9194  308.005   12.471  313.226   12.762  175.320   3.5566  176.794   3.6093 -1.474121 5.067180 
1 1 1   13   10   17 o  184.052   2.6117  339.566   9.6106  340.363   13.431  338.729   13.758  184.279   3.6442  183.825   3.7421 0.4542084 5.223342 
1 1 1   13   10   18 o  144.655   2.4228  209.927   7.0004  215.732   9.7446  203.737   10.063  146.733   3.3205  142.578   3.5290 4.155655 4.845574 
1 1 1   13   10   19 o  157.607   2.4326  248.885   7.6652  246.517   10.678  251.403   11.011  156.838   3.4040  158.377   3.4761 -1.539108 4.865228 
1 1 1   13   10   20 o   88.189   3.3392   79.573   5.1700   75.176   9.9726   81.189   6.0458   86.385   5.7722   89.992   3.3591 -3.607056 6.678440 
1 1 1   13   10   21 o  131.241   3.4682  181.481   7.9073  156.491   15.107  190.911   9.2801  124.512   6.0666  137.971   3.3630 -13.45956 6.936362 
1 1 1   13   10   22 o  201.699   3.9478  417.860   13.765  394.981   27.166  425.763   15.966  197.477   6.8783  205.921   3.8768 -8.443649 7.895613 
1 1 1   13   10   23 o  202.804   4.1013  412.369   15.878  426.134   26.994  405.087   19.633  205.074   6.5816  200.533   4.8953 4.541016 8.202532 
1 1 1   13   10   24 o   78.003   4.4796   60.354   6.8054   56.016   8.5668   67.773   11.204   74.389   5.7581   81.617   6.8638 -7.227608 8.959232 
1 1 1   13   10   25 o   61.013   3.7909   37.776   4.5563   37.027   7.0432   38.315   5.9750   60.427   5.8279   61.600   4.8499 -1.172939 7.581895 
1 1 1   13   10   26 f  119.196   3.4196   0.0000   0.0000  ?   ?   142.898   8.1521  ?   ?   119.196   3.4196      ?      ? 
1 1 1   13   10   27 o   28.560   5.2990   0.0000   0.0000  ?   ?    8.5423   2.9133  ?   ?    28.560   5.2990      ?      ? 
1 1 1   13   10   28 o   43.597   5.2490   0.0000   0.0000  ?   ?    19.335   4.5768  ?   ?    43.597   5.2490      ?      ? 
1 1 1   13   10   29 o   49.340   4.4647   0.0000   0.0000  ?   ?    24.695   4.4058  ?   ?    49.340   4.4647      ?      ? 
1 1 1   13   10   30 f   72.465   3.4363   53.200   4.7069   54.210   8.1351   52.692   5.7710   72.775   5.5893   72.155   3.9990 0.6194153 6.872555 
1 1 1   13   10   31 o   40.158   4.1768   16.191   3.2293   18.141   5.4717   15.148   4.0003   41.836   6.5395   38.480   5.1979 3.355633 8.353634 
1 1 1   13   10   32 o   16.698   4.8534   0.9445   2.3528   0.4278   2.7573   2.3280   4.5119   13.973   5.8569   19.422   7.7408 -5.449062 9.706829 
1 1 1   13   10   33 o   73.695   3.5453   56.974   4.8798   59.635   6.0097   51.825   8.3602   76.633   3.9211   70.758   5.9077 5.875313 7.090531 
1 1 1   13   10   34 o   79.637   3.4391   64.941   5.1818   64.313   6.3626   66.178   8.9297   79.426   4.0054   79.849   5.5916 -0.4230270 6.878191 
1 1 1   13   10   35 o   16.401   4.5141   1.7505   2.2594   3.3331   2.7477  -1.5543   3.9706   18.336   6.2492   14.466   6.5159 3.869820 9.028278 
1 1 1   13   10   36 o   36.496   4.5893   14.809   3.1014   16.109   3.9185   12.629   5.0743   39.445   4.9670   33.547   7.7185 5.897438 9.178637 
1 1 1   13   10   37 o   66.287   4.2492   45.282   5.6333   45.282   5.6333  ?   ?    66.287   4.2492  ?   ?       ?      ? 
1 1 1   13   10   38 o   31.894   6.3659   11.256   3.9170   11.256   3.9170  ?   ?    31.894   6.3659  ?   ?       ?      ? 
1 1 1   13   10   39 o   26.915   4.4140   8.7537   2.9031   14.672   3.7585  -0.0000   4.5708   37.282   5.0406   16.547   7.2476 20.73468 8.828074 
1 1 1   13   10   40 o   41.679   4.4978   19.671   3.4492   21.151   4.3666   17.214   5.6245   44.783   4.8753   38.575   7.5600 6.208317 8.995644 
1 1 1   13   10   41 f   22.491   5.4171   5.6837   3.0116   3.7448   4.3234   7.5112   4.1975   19.844   7.6631   25.139   7.6587 -5.295044 10.83416 
1 1 1   13   10   42 o   21.217   5.6963   3.1749   3.2282   8.8530   5.8897   0.7364   3.8596   26.605   9.1463   15.829   6.7923 10.77639 11.39255 
1 1 1   13   10   43 o   19.492   5.2067   3.8353   2.6705   3.5082   3.2858   4.4717   4.5836   18.395   6.7800   20.588   7.9040 -2.193340 10.41346 
1 1 1   13   10   44 o   15.083   4.5391   0.6146   2.5138   2.4195   3.3343  -1.7621   3.8262   16.778   6.6646   13.389   6.1641 3.388870 9.078157 
1 1 1   13   10   45 o   26.710   5.1289   8.4383   2.7836   6.5537   3.5419   11.483   4.5018   23.116   7.0338   30.304   7.4664 -7.187445 10.25777 
1 1 1   13   10   46 o   25.711   4.7759   8.0159   2.5318   5.6873   3.3475   11.128   3.8700   21.333   6.8948   30.089   6.6106 -8.755947 9.551855 
1 1 1   13   10   47 o   16.332   6.8426   2.0412   3.7609   2.0412   3.7609  ?   ?    16.332   6.8426  ?   ?       ?      ? 
1 1 1   13   10   48 o   17.338   4.2296   2.5642   2.1791  -1.4865   3.0721   6.6661   3.0915   11.758   5.4553   22.917   6.4650 -11.15890 8.459105 
1 1 1   13   10   49 o   15.180   4.4794   1.8477   2.2941   2.8204   3.1950   0.8124   3.2960   16.300   6.5084   14.060   6.1563 2.240403 8.958740 
1 1 1   13   11    0 o   6.0483   3.0180  -1.9137   1.9112  -1.9137   1.9112  -1.9137   1.9112   6.0483   4.2680   6.0483   4.2680 -0.000000 0.000000 
1 1 1   13   11    1 o   58.175   2.6911   33.905   3.1309   34.347   4.4482   33.471   4.4076   58.551   3.7986   57.799   3.8129 0.7513924 5.382124 
1 1 1   13   11    2 o  263.837   3.8912  699.070   20.525  722.009   29.023  676.120   29.029  268.185   5.4110  259.489   5.5936 8.696594 7.782475 
1 1 1   13   11    3 o   88.250   2.4170   78.012   4.1790   78.054   5.3938   77.950   6.6098   88.293   3.0545   88.207   3.7468 0.8617401E-01 4.834038 
1 1 1   13   11    4 o   36.234   2.8961   12.985   2.0449   12.428   2.5884   13.909   3.3354   35.222   3.6744   37.245   4.4776 -2.023132 5.792250 
1 1 1   13   11    5 o   71.323   2.7497   51.055   3.9106   52.126   5.3603   49.837   5.7177   72.131   3.7157   70.516   4.0542 1.614433 5.499343 
1 1 1   13   11    6 o  182.246   2.9146  333.246   10.432  331.121   16.353  334.705   13.547  181.715   4.4996  182.777   3.7058 -1.062393 5.829153 
1 1 1   13   11    7 o  231.057   4.4312  539.320   19.247  544.396   23.567  529.151   33.356  232.914   5.0591  229.201   7.2766 3.713013 8.862446 
1 1 1   13   11    8 o  238.500   3.6467  570.847   17.394  566.443   24.461  575.352   24.739  237.571   5.1480  239.429   5.1662 -1.857986 7.293303 
1 1 1   13   11    9 o  265.324   3.5481  704.996   18.491  713.613   29.105  699.163   23.945  266.598   5.4586  264.049   4.5342 2.548401 7.096154 
1 1 1   13   11   10 o  163.208   3.5356  265.752   10.055  270.375   20.002  264.188   11.632  164.019   6.0973  162.398   3.5813 1.621063 7.071298 
1 1 1   13   11   11 o  147.386   3.5183  223.662   8.9011  206.801   17.666  229.400   10.305  143.434   6.1582  151.339   3.4045 -7.905655 7.036659 
1 1 1   13   11   12 o  214.946   3.1192  458.750   13.226  489.958   20.747  437.381   17.167  221.005   4.6937  208.887   4.1092 12.11833 6.238324 
1 1 1   13   11   13 o  142.452   2.6669  202.559   7.5017  208.283   11.642  198.494   9.8099  144.145   4.0382  140.760   3.4846 3.384552 5.333848 
1 1 1   13   11   14 o  132.335   2.6306  175.941   6.8617  172.894   10.599  178.139   9.0033  131.321   4.0354  133.350   3.3758 -2.028046 5.261230 
1 1 1   13   11   15 o  177.326   2.8902  313.735   10.113  324.665   15.754  306.074   13.190  179.904   4.3784  174.748   3.7739 5.156815 5.780419 
1 1 1   13   11   16 o  226.934   3.2761  512.624   14.668  541.896   22.960  492.442   19.065  232.305   4.9419  221.562   4.3024 10.74312 6.552285 
1 1 1   13   11   17 o  218.503   3.1163  476.909   13.446  492.453   20.884  465.906   17.571  221.476   4.7148  215.530   4.0763 5.945267 6.232676 
1 1 1   13   11   18 f  172.599   3.0816  298.469   10.629  285.157   14.699  313.061   15.389  168.571   4.3598  176.627   4.3564 -8.055847 6.163294 
1 1 1   13   11   19 o   67.068   2.4852   45.464   3.3062   40.258   4.7880   50.209   4.5710   63.355   3.7787   70.781   3.2290 -7.426323 4.970378 
1 1 1   13   11   20 o  136.556   3.3833  188.385   8.1457  185.703   15.782  189.359   9.5104  135.707   5.8147  137.404   3.4607 -1.697540 6.766662 
1 1 1   13   11   21 o   63.715   3.7872   45.530   4.0968   31.659   7.5668   51.282   4.8728   55.928   6.7647   71.502   3.4075 -15.57347 7.574468 
1 1 1   13   11   22 o  133.440   3.6089  177.169   9.3196  188.094   15.447  170.916   11.686  136.520   5.6574  130.359   4.4823 6.161682 7.217843 
1 1 1   13   11   23 o  144.817   4.3924  211.524   12.669  202.519   17.024  222.703   18.968  141.436   6.0182  148.198   6.3994 -6.762299 8.784735 
1 1 1   13   11   24 o   78.291   5.6365   62.061   8.8257   62.061   8.8257  ?   ?    78.291   5.6365  ?   ?       ?      ? 
1 1 1   13   11   25 o   70.681   2.8358   50.357   3.9912   56.595   5.7129   44.409   5.5782   74.985   3.8094   66.377   4.2020 8.608215 5.671659 
1 1 1   13   11   26 o   28.785   4.9960   8.5240   2.6895   9.6523   4.8696   8.0287   3.2262   30.025   7.9734   27.545   6.0221 2.479963 9.992023 
1 1 1   13   11   27 o   57.627   4.2073   33.915   4.8470   33.288   6.9118   34.522   6.7989   57.081   6.0544   58.172   5.8438 -1.090771 8.414568 
1 1 1   13   11   28 o  112.403   3.4466  126.026   7.3233  135.593   12.820  121.392   8.9224  115.242   5.5621  109.564   4.0718 5.678154 6.893245 
1 1 1   13   11   29 o   86.388   2.7894   75.497   4.8171   72.955   6.8198   78.029   6.8051   84.919   4.0155   87.857   3.8728 -2.938667 5.578795 
1 1 1   13   11   30 o   34.704   3.7531   12.572   2.5170   10.719   3.5851   14.373   3.5345   31.832   5.8501   37.577   4.7031 -5.744600 7.506163 
1 1 1   13   11   31 o   75.834   3.5814   60.144   5.0299   54.992   8.7712   62.668   6.1398   73.023   6.0058   78.645   3.9035 -5.621872 7.162852 
1 1 1   13   11   32 o   68.032   2.8956   47.021   3.9389   47.674   5.5363   46.351   5.6053   68.525   4.0397   67.539   4.1496 0.9856415 5.791218 
1 1 1   13   11   33 o   66.696   3.5121   44.509   4.4986   41.687   5.5547   49.886   7.6687   63.909   4.3458   69.482   5.5185 -5.573380 7.024240 
1 1 1   13   11   34 o   49.124   4.0231   24.637   3.6984   23.808   4.4700   26.436   6.5847   48.155   4.6413   50.092   6.5726 -1.936974 8.046173 
1 1 1   13   11   35 o   39.261   4.0986   15.745   3.0897   14.772   3.8175   17.592   5.2609   37.760   5.0549   40.762   6.4531 -3.001987 8.197204 
1 1 1   13   11   36 o   50.557   4.0427   28.129   3.7936   31.251   4.7558   22.667   6.2902   55.122   4.3139   45.991   6.8385 9.131123 8.085453 
1 1 1   13   11   37 o   48.033   7.0791   25.033   6.8006   25.033   6.8006  ?   ?    48.033   7.0791  ?   ?       ?      ? 
1 1 1   13   11   38 o   41.674   4.4957   19.431   3.4865   21.007   4.4721   16.988   5.5672   44.722   4.9999   38.627   7.4730 6.094646 8.991361 
1 1 1   13   11   39 f   24.542   6.8516   6.8826   3.4901   6.8826   3.4901  ?   ?    24.542   6.8516  ?   ?       ?      ? 
1 1 1   13   11   40 o   35.043   5.1417   14.462   3.3843   15.462   4.2090   12.634   5.6923   37.941   5.5468   32.145   8.6591 5.795864 10.28333 
1 1 1   13   11   41 o   22.782   5.7012   5.2975   3.4920   9.1240   5.0254   1.7249   4.8558   27.303   8.3926   18.262   7.7187 9.041529 11.40243 
1 1 1   13   11   42 o   17.275   5.0288   1.9136   2.7812   2.8039   4.2537   1.2489   3.6758   18.517   7.4619   16.034   6.7435 2.482107 10.05758 
1 1 1   13   11   43 o   22.472   5.0187   6.0974   2.5456   6.7888   3.2867   5.0609   4.0244   23.917   6.6398   21.028   7.5273 2.888807 10.03732 
1 1 1   13   11   44 o   34.854   4.5120   13.925   3.0183   13.469   3.9015   14.606   4.7636   34.829   5.6010   34.879   7.0754 -0.5046082E-01 9.023987 
1 1 1   13   11   45 o   14.657   4.3449   1.1513   2.1730   1.9916   2.8580   0.0000   3.3453   15.440   6.1585   13.873   6.1307 1.567196 8.689854 
1 1 1   13   11   46 o   15.446   4.3550   2.1007   2.0193   2.1020   2.7657   2.0993   2.9552   15.334   6.0765   15.557   6.2402 -0.2230463 8.709992 
1 1 1   13   11   47 f   18.842   6.7530   4.3348   3.2400   4.3348   3.2400  ?   ?    18.842   6.7530  ?   ?       ?      ? 
1 1 1   13   11   48 o   31.392   4.8034   12.569   2.9274   13.201   4.0190   11.855   4.2725   32.687   6.3751   30.097   7.1866 2.589458 9.606745 
1 1 1   13   12    0 o   14.718   4.7624   3.1662   2.1463   3.1662   2.1463   3.1662   2.1463   14.718   6.7350   14.718   6.7350 -0.000000 0.000000 
1 1 1   13   12    1 o   11.827   3.5398   0.0802   1.4337   0.2031   1.8812  -0.0902   2.2143   11.567   4.8425   12.088   5.1645 -0.5209351 7.079686 
1 1 1   13   12    2 o  151.141   2.6810  228.347   7.9506  226.136   10.268  231.658   12.565  150.258   3.4166  152.025   4.1324 -1.767151 5.361953 
1 1 1   13   12    3 o  111.492   2.4974  125.939   5.4312  131.567   7.0392  117.659   8.5377  114.629   3.0704  108.355   3.9397 6.273239 4.994859 
1 1 1   13   12    4 o  151.524   2.6497  228.128   7.8842  220.434   10.147  239.852   12.525  148.351   3.4199  154.697   4.0482 -6.346634 5.299367 
1 1 1   13   12    5 o  188.915   3.7823  363.096   12.283  367.849   14.183  348.833   24.571  191.614   3.7008  186.216   6.5976 5.398315 7.564644 
1 1 1   13   12    6 o  217.423   3.9539  469.186   14.922  463.655   17.204  485.984   29.983  215.092   3.9993  219.754   6.8219 -4.661942 7.907752 
1 1 1   13   12    7 o  140.303   3.3937  201.375   8.1425  205.173   9.3923  189.888   16.336  143.134   3.2810  137.471   5.9416 5.663132 6.787328 
1 1 1   13   12    8 o   86.425   3.2895   75.966   5.3097   77.971   6.4906   71.909   9.2322   88.220   3.6786   84.629   5.4545 3.591179 6.579069 
1 1 1   13   12    9 o  163.476   2.8030  270.297   8.9295  279.612   11.518  256.267   14.136  167.081   3.4470  159.871   4.4211 7.209793 5.606050 
1 1 1   13   12   10 f   78.946   2.7140   62.478   4.2833   64.388   6.0392   60.545   6.0759   80.163   3.7668   77.729   3.9084 2.434677 5.428091 
1 1 1   13   12   11 o  365.877   4.9266  1348.14   36.043  1380.20   50.995  1316.15   50.950  370.252   6.8865  361.502   7.0471 8.750488 9.853191 
1 1 1   13   12   12 o   63.102   2.5911   39.704   3.1812   39.077   4.0389   40.730   5.1629   62.462   3.2331   63.741   4.0499 -1.278790 5.182141 
1 1 1   13   12   13 o  107.059   2.5141  114.052   5.2684  111.125   6.7467  118.625   8.4340  105.331   3.2026  108.787   3.8764 -3.455498 5.028245 
1 1 1   13   12   14 o  270.329   3.6052  734.923   19.065  739.028   24.570  728.712   30.224  271.399   4.5266  269.259   5.6124 2.140717 7.210383 
1 1 1   13   12   15 o  178.507   2.8705  317.669   10.044  310.439   12.908  328.767   15.992  175.993   3.6672  181.021   4.4172 -5.028046 5.741081 
1 1 1   13   12   16 o   73.543   2.5524   54.503   3.6408   55.447   4.6380   52.988   5.8770   74.399   3.1170   72.688   4.0426 1.710762 5.104754 
1 1 1   13   12   17 o   89.478   2.3841   78.221   4.1676   71.550   5.2658   89.407   6.8185   84.512   3.1154   94.443   3.6099 -9.930771 4.768294 
1 1 1   13   12   18 o  198.114   3.0111  392.810   11.671  388.644   14.983  399.237   18.611  196.855   3.8056  199.374   4.6673 -2.518997 6.022105 
1 1 1   13   12   19 o   34.511   2.9956   11.116   1.8611   10.147   2.1583   13.928   3.6753   31.810   3.3924   37.212   4.9382 -5.402199 5.991222 
1 1 1   13   12   20 o   87.200   2.8307   76.543   4.8944   89.573   7.0155   64.187   6.8317   94.473   3.7130   79.927   4.2737 14.54669 5.661350 
1 1 1   13   12   21 o   90.277   3.4889   83.390   5.9059   86.103   7.2602   78.084   10.154   92.594   3.9204   87.959   5.7722 4.635231 6.977715 
1 1 1   13   12   22 o   69.132   3.7817   49.432   4.7684   51.332   5.7414   45.207   8.5617   71.463   4.0170   66.800   6.4084 4.662956 7.563344 
1 1 1   13   12   23 o   30.659   5.9886   9.8425   3.5412   9.8425   3.5412  ?   ?    30.659   5.9886  ?   ?       ?      ? 
1 1 1   13   12   24 o  104.744   3.2895  106.125   6.5943   96.061   8.0643  126.436   11.456   97.661   4.1288  111.828   5.1221 -14.16707 6.578979 
1 1 1   13   12   25 o   24.708   5.0938   6.6339   2.6203   4.5371   4.8269   7.5100   3.1200   22.767   8.2343   26.650   5.9986 -3.883083 10.18762 
1 1 1   13   12   26 o  114.353   3.2276  126.960   6.5796  144.270   12.943  120.928   7.6405  119.117   5.4331  109.589   3.4859 9.527672 6.455233 
1 1 1   13   12   27 o   73.589   3.6528   57.035   5.1180   47.507   8.2011   63.112   6.5501   68.158   6.0162   79.020   4.1446 -10.86180 7.305674 
1 1 1   13   12   28 o   79.118   3.1594   61.305   4.5436   68.803   8.6299   58.429   5.3442   82.135   5.2535   76.102   3.5112 6.033371 6.318868 
1 1 1   13   12   29 o   41.808   3.1824   17.595   2.6492   19.420   3.9802   16.144   3.5496   43.730   4.5509   39.885   4.4498 3.845016 6.364805 
1 1 1   13   12   30 o   19.732   4.9311   2.1996   2.3461   6.8668   4.4720   0.4273   2.7557   25.482   7.9342   13.982   5.8577 11.49978 9.862224 
1 1 1   13   12   31 o   65.057   2.9362   43.014   3.8166   44.956   5.3760   41.041   5.4192   66.566   4.0381   63.549   4.2638 3.017551 5.872494 
1 1 1   13   12   32 o   61.530   2.9642   38.435   3.6426   41.381   5.2731   35.746   5.0378   63.795   4.1329   59.264   4.2503 4.531136 5.928388 
1 1 1   13   12   33 o   79.754   2.8280   64.793   4.5090   63.979   6.2712   65.663   6.4877   79.251   3.9565   80.256   4.0419 -1.004341 5.656034 
1 1 1   13   12   34 o   86.945   3.5046   78.447   5.7716   79.451   7.1382   76.550   9.8084   88.202   4.0465   85.689   5.7233 2.513374 7.009298 
1 1 1   13   12   35 o   42.994   4.6477   20.437   3.4710   21.318   4.1518   18.392   6.3258   45.505   4.5620   40.484   8.0989 5.020760 9.295325 
1 1 1   13   12   36 o   22.901   6.7326   5.7720   3.2860   5.7720   3.2860  ?   ?    22.901   6.7326  ?   ?       ?      ? 
1 1 1   13   12   37 o   76.471   4.1376   62.163   6.2968   55.209   8.8753   69.210   8.9350   71.909   6.1712   81.033   5.5132 -9.123688 8.275239 
1 1 1   13   12   38 o   24.251   5.0216   6.9208   2.6657   8.3119   3.3580   4.5503   4.3834   27.235   6.2875   21.266   7.8316 5.968477 10.04327 
1 1 1   13   12   39 o   24.137   6.6856   6.6352   3.3359   6.6352   3.3359  ?   ?    24.137   6.6856  ?   ?       ?      ? 
1 1 1   13   12   40 o   29.862   4.8451   10.642   2.8253   11.932   3.5397   8.3780   4.6897   33.344   5.3078   26.381   8.1072 6.963486 9.690155 
1 1 1   13   12   41 o   14.712   4.6304  -0.5610   2.7436  -0.6375   4.1177  -0.4999   3.6793   15.043   6.7098   14.381   6.3828 0.6618738 9.260729 
1 1 1   13   12   42 o   35.701   5.7962   15.625   4.0019   16.973   6.2773   14.702   5.1944   36.576   8.6966   34.825   7.6650 1.751411 11.59242 
1 1 1   13   12   43 f   65.556   3.7357   45.601   4.7170   41.697   5.8349   52.963   8.0137   62.254   4.6863   68.858   5.8190 -6.603962 7.471418 
1 1 1   13   12   44 o   25.024   4.8925   7.7640   2.6032   9.3701   3.4821   5.7291   3.9194   28.214   6.3278   21.834   7.4636 6.380125 9.785025 
1 1 1   13   12   45 o   34.511   4.5007   14.250   2.9737   15.026   3.9110   13.187   4.5783   36.589   5.3445   32.433   7.2429 4.155853 9.001304 
1 1 1   13   12   46 o   30.322   6.6648   11.262   3.9321   11.262   3.9321  ?   ?    30.322   6.6648  ?   ?       ?      ? 
1 1 1   13   12   47 o   16.840   4.7794   2.7701   2.5786   4.2698   3.3348   0.5403   4.0663   18.672   6.8353   15.009   6.6820 3.663314 9.558801 
1 1 1   13   12   48 o   18.895   4.5163   3.8990   2.3033   0.6592   3.2019   7.3735   3.3159   13.904   6.0780   23.887   6.6816 -9.982939 9.032511 
1 1 1   13   13    0 o  244.974   3.0405  601.435   21.053  601.435   21.053  601.435   21.053  244.974   4.3000  244.974   4.3000 -0.000000 0.000000 
1 1 1   13   13    1 o  266.017   3.1383  709.557   16.696  704.637   23.593  714.492   23.631  265.091   4.4500  266.943   4.4263 -1.851227 6.276530 
1 1 1   13   13    2 o  158.234   2.4317  250.779   7.6944  245.014   10.847  256.619   10.917  156.401   3.4675  160.066   3.4101 -3.665222 4.863420 
1 1 1   13   13    3 o  104.381   2.2192  108.942   4.6234   99.564   6.4163  119.070   6.6679   99.711   3.2174  109.050   3.0573 -9.338524 4.438340 
1 1 1   13   13    4 o  170.477   2.5227  291.100   8.6001  284.462   12.105  297.866   12.220  168.512   3.5918  172.441   3.5434 -3.928574 5.045443 
1 1 1   13   13    5 o   79.356   3.1785   63.420   4.3618   63.695   5.0389   62.599   8.7113   79.755   3.1590   78.957   5.5165 0.7985611 6.356953 
1 1 1   13   13    6 o  123.639   3.2420  152.589   6.9330  151.887   7.9923  154.720   13.936  123.155   3.2448  124.122   5.6136 -0.9673538 6.483950 
1 1 1   13   13    7 o  106.679   3.1798  112.852   5.8723  111.614   6.7618  116.650   11.844  105.574   3.2024  107.784   5.4944 -2.209572 6.359522 
1 1 1   13   13    8 o  227.318   4.1496  520.751   16.286  522.313   18.796  516.045   32.623  228.276   4.1170  226.360   7.2061 1.915878 8.299259 
1 1 1   13   13    9 o  123.376   3.4453  152.736   7.9722  152.755   9.7153  152.697   13.949  123.459   3.9346  123.293   5.6569 0.1665421 6.890699 
1 1 1   13   13   10 o   50.755   3.3333   25.536   2.9200   25.240   3.3571   26.457   5.9186   50.198   3.3438   51.311   5.7674 -1.113594 6.666604 
1 1 1   13   13   11 o   80.216   3.3936   65.588   5.1266   67.737   6.3273   61.482   8.7465   82.209   3.8483   78.223   5.5908 3.986031 6.787203 
1 1 1   13   13   12 o   78.503   3.2102   62.062   4.3477   62.293   5.0163   61.367   8.7167   78.863   3.1804   78.144   5.5773 0.7182465 6.420386 
1 1 1   13   13   13 o   43.596   3.4666   18.203   2.6085   17.405   2.9776   20.837   5.4093   41.675   3.5723   45.517   5.9421 -3.841164 6.933289 
1 1 1   13   13   14 o   47.977   3.4953   23.001   2.8614   22.898   3.2777   23.329   5.8668   47.805   3.4282   48.149   6.0923 -0.3445091 6.990648 
1 1 1   13   13   15 o  105.974   3.1908  113.737   5.8344  114.766   6.7413  110.666   11.646  107.035   3.1491  104.912   5.5504 2.122314 6.381566 
1 1 1   13   13   16 o  157.799   3.6594  255.511   9.8611  260.634   11.372  239.988   19.796  161.259   3.5261  154.339   6.4133 6.920517 7.318729 
1 1 1   13   13   17 o  114.985   3.5128  134.468   7.6329  137.973   9.4363  127.834   12.982  117.275   4.0232  112.696   5.7597 4.579117 7.025662 
1 1 1   13   13   18 o  165.005   3.3667  275.730   8.7924  277.045   9.8105  270.365   19.820  166.278   2.9500  163.731   6.0527 2.547562 6.733351 
1 1 1   13   13   19 o   24.912   3.7500   4.7783   1.4847   3.7324   1.6270   9.9818   3.6290   18.898   4.3857   30.926   6.0840 -12.02797 7.499970 
1 1 1   13   13   20 o  184.469   3.2554  342.341   12.003  345.045   16.725  339.468   17.237  185.240   4.5144  183.697   4.6916 1.543854 6.510845 
1 1 1   13   13   21 o   57.762   5.6626   36.333   4.6907   37.347   5.1807   31.721   11.050   60.945   4.2503   54.579   10.497 6.366615 11.32523 
1 1 1   13   13   22 o  170.038   4.0880  291.943   12.720  290.922   15.183  294.347   23.301  169.951   4.4668  170.125   6.8480 -0.1743774 8.176049 
1 1 1   13   13   23 o   97.717   2.8883   95.590   5.6183   90.899   7.5225  101.509   8.4490   95.041   3.9575  100.393   4.2080 -5.352242 5.776568 
1 1 1   13   13   24 o   79.036   3.4815   64.601   4.7595   60.295   9.3474   66.108   5.5300   76.987   6.0708   81.086   3.4100 -4.099144 6.962927 
1 1 1   13   13   25 o   51.757   3.8353   27.646   3.5434   26.246   6.6539   28.200   4.1863   50.637   6.5703   52.877   3.9585 -2.240707 7.670601 
1 1 1   13   13   26 o  117.928   3.6357  144.378   8.1533  130.452   13.465  152.440   10.245  113.025   5.9566  122.830   4.1704 -9.805504 7.271392 
1 1 1   13   13   27 o   47.536   3.6337   23.203   3.1098   22.541   5.7932   23.471   3.6858   46.866   6.1807   48.205   3.8231 -1.339317 7.267491 
1 1 1   13   13   28 o   24.756   4.3838   6.6626   2.2096   4.6890   3.2607   8.3383   3.0045   21.406   6.7934   28.105   5.5425 -6.698847 8.767562 
1 1 1   13   13   29 o  122.586   2.6718  152.598   6.4298  148.822   10.036  155.227   8.3744  121.154   4.1418  124.019   3.3763 -2.864914 5.343521 
1 1 1   13   13   30 f  116.059   3.4893  134.344   7.6355  147.165   13.483  128.291   9.2642  119.677   5.6330  112.442   4.1196 7.235359 6.978660 
1 1 1   13   13   31 o   15.800   4.3640   1.6378   2.0053   1.1726   2.9132   2.0567   2.7645   15.281   6.1682   16.319   6.1750 -1.037566 8.727927 
1 1 1   13   13   32 f  122.786   2.9225  153.533   7.1758  150.298   10.124  156.798   10.172  121.467   4.1675  124.104   4.0982 -2.636513 5.844928 
1 1 1   13   13   33 o   43.526   3.3002   19.467   2.8702   19.052   4.1204   19.858   4.0003   43.045   4.7861   44.006   4.5452 -0.9608116 6.600408 
1 1 1   13   13   34 o   61.653   2.9633   38.976   3.6482   39.636   5.0479   38.254   5.2785   62.248   4.0547   61.059   4.3225 1.188709 5.926554 
1 1 1   13   13   35 o   58.010   4.4375   34.632   5.1484   34.632   5.1484  ?   ?    58.010   4.4375  ?   ?       ?      ? 
1 1 1   13   13   36 o   51.331   4.5127   27.257   4.6329   27.257   4.6329  ?   ?    51.331   4.5127  ?   ?       ?      ? 
1 1 1   13   13   37 o   57.520   4.4072   36.007   4.9452   27.484   6.9924   44.536   6.9946   50.109   6.9773   64.931   5.3862 -14.82200 8.814390 
1 1 1   13   13   38 o   26.780   5.0558   8.6592   2.8513   10.568   3.6358   5.6106   4.5954   30.824   6.1150   22.735   8.0530 8.089478 10.11159 
1 1 1   13   13   39 o   65.324   4.3352   44.529   5.6638   44.529   5.6638  ?   ?    65.324   4.3352  ?   ?       ?      ? 
1 1 1   13   13   40 o   17.669   4.8003   2.6797   2.3051   2.2317   2.8654   3.5013   3.8806   16.197   6.2420   19.140   7.2945 -2.943054 9.600603 
1 1 1   13   13   41 o   21.848   5.5620   4.9480   3.1807   7.6489   4.7716   2.7882   4.2670   25.121   8.2352   18.574   7.4784 6.546734 11.12404 
1 1 1   13   13   42 o   16.963   4.4885   2.5779   2.2353   4.3927   2.8628  -0.2569   3.5779   19.662   6.3782   14.264   6.3172 5.397596 8.977075 
1 1 1   13   13   43 o   12.867   4.0660  -0.7688   2.1727  -2.0046   3.0403   0.5209   3.1060   11.618   5.4042   14.117   6.0765 -2.499127 8.132029 
1 1 1   13   13   44 o   39.860   4.5712   18.269   3.4191   17.549   4.2804   19.538   5.6832   39.767   5.3818   39.953   7.3906 -0.1858559 9.142482 
1 1 1   13   13   45 o   11.000   3.5367  -3.0204   1.8553   1.3891   2.8115  -6.4216   2.4692   14.409   5.9687   7.5913   3.7957 6.817271 7.073358 
1 1 1   13   13   46 o   19.125   7.0268   4.3186   3.5270   4.3186   3.5270  ?   ?    19.125   7.0268  ?   ?       ?      ? 
1 1 1   13   13   47 o   15.928   4.7621   1.8962   2.6527   2.9331   3.3964   0.2743   4.2478   16.826   6.7129   15.030   6.7562 1.796391 9.524112 
1 1 1   13   13   48 o   20.131   5.2333   5.3076   3.1079   1.1185   4.9403   8.0512   3.9981   16.241   7.2940   24.021   7.5066 -7.780050 10.46667 
1 1 1   13   14    0 o  224.646   2.8771  505.719   18.267  505.719   18.267  505.719   18.267  224.646   4.0688  224.646   4.0688 -0.000000 0.000000 
1 1 1   13   14    1 o  185.553   2.9486  343.339   10.738  336.202   13.838  354.138   17.021  183.182   3.7772  187.925   4.5288 -4.743530 5.897227 
1 1 1   13   14    2 o   19.611   4.1993   4.0600   1.8079   4.9266   2.1690   2.0873   3.2724   21.725   5.0780   17.497   6.6897 4.227901 8.398685 
1 1 1   13   14    3 o  171.502   2.8037  292.516   9.4182  284.116   12.069  305.598   15.062  168.411   3.5831  174.594   4.3133 -6.182587 5.607459 
1 1 1   13   14    4 o  115.997   2.5606  133.937   5.8107  130.807   7.4372  138.841   9.3099  114.289   3.2537  117.706   3.9547 -3.417366 5.121180 
1 1 1   13   14    5 o   81.873   2.5624   67.139   4.0789   67.098   5.1915   67.206   6.5936   81.857   3.1711   81.889   4.0260 -0.3142548E-01 5.124856 
1 1 1   13   14    6 f  118.625   2.6217  142.880   6.0213  149.176   7.7085  133.026   9.6437  122.053   3.1579  115.197   4.1858 6.855896 5.243339 
1 1 1   13   14    7 o  240.220   3.3864  577.551   15.928  572.266   20.486  585.629   25.327  238.911   4.2874  241.529   5.2431 -2.618057 6.772882 
1 1 1   13   14    8 o   86.708   3.0741   71.453   4.6267   67.792   5.2881   83.403   9.5541   82.274   3.2137   91.143   5.2413 -8.868752 6.148126 
1 1 1   13   14    9 o  100.411   3.4517  102.225   6.4378  104.057   7.8144   98.353   11.358  101.895   3.8345   98.926   5.7405 2.968727 6.903407 
1 1 1   13   14   10 o   39.308   3.4039   15.301   2.4230   15.029   2.8595   15.993   4.5631   38.726   3.6919   39.890   5.7197 -1.164063 6.807719 
1 1 1   13   14   11 o  187.990   3.2617  354.585   12.262  352.897   17.204  356.327   17.482  187.539   4.5867  188.441   4.6387 -0.9021149 6.523462 
1 1 1   13   14   12 o  108.271   2.8795  117.524   6.2262  117.108   8.5671  117.989   9.0641  108.076   3.9635  108.466   4.1783 -0.3899765 5.759093 
1 1 1   13   14   13 f  159.974   2.8222  254.281   8.8159  246.258   11.225  267.194   14.242  156.754   3.5805  163.194   4.3634 -6.440521 5.644373 
1 1 1   13   14   14 o  213.643   3.1431  456.974   13.110  453.184   16.774  462.922   21.015  212.587   3.9452  214.699   4.8940 -2.112320 6.286147 
1 1 1   13   14   15 o  112.493   2.5809  124.480   5.6422  117.426   7.0912  136.652   9.3143  108.257   3.2752  116.729   3.9897 -8.471497 5.161865 
1 1 1   13   14   16 o  102.092   2.5857  103.894   5.0852  102.278   6.3612  106.754   8.4641  101.034   3.1481  103.150   4.1028 -2.116684 5.171372 
1 1 1   13   14   17 o   49.498   2.8314   23.718   2.5113   22.698   2.9270   26.562   4.8887   47.591   3.0752   51.404   4.7551 -3.813538 5.662865 
1 1 1   13   14   18 o   94.249   2.4204   88.247   4.1545   87.066   4.9269   91.154   7.7287   93.225   2.6425   95.274   4.0560 -2.048195 4.840870 
1 1 1   13   14   19 f  145.574   2.4968  211.154   6.7360  208.744   8.1000  216.560   12.129  144.326   2.8061  146.822   4.1306 -2.495544 4.993594 
1 1 1   13   14   20 o   50.491   5.4990   26.368   4.1061   26.366   4.5350   26.376   9.6725   51.200   4.4288   49.783   10.067 1.416950 10.99792 
1 1 1   13   14   21 f   39.798   6.9187   14.899   4.8769   12.689   5.5857   21.989   10.003   34.542   8.1977   45.055   11.148 -10.51287 13.83741 
1 1 1   13   14   22 o   73.514   4.4221   57.650   5.4204   60.200   6.2342   49.752   10.972   77.341   4.0304   69.687   7.8725 7.653984 8.844235 
1 1 1   13   14   23 f   49.850   3.2746   24.938   3.2449   23.809   4.3183   26.402   4.9180   48.580   4.4445   51.119   4.8103 -2.539085 6.549262 
1 1 1   13   14   24 o   94.464   3.6406   90.283   6.6080   91.187   11.008   89.773   8.2623   94.654   5.8149   94.274   4.3821 0.3800354 7.281182 
1 1 1   13   14   25 o   77.213   3.6731   59.767   5.4931   63.677   9.0885   57.516   6.8950   79.043   5.7491   75.383   4.5733 3.659714 7.346234 
1 1 1   13   14   26 o  107.531   4.3625  118.270   9.3341  116.435   12.540  120.550   13.977  106.718   5.8755  108.344   6.4502 -1.626366 8.725081 
1 1 1   13   14   27 o   61.892   3.0456   38.755   3.7660   37.428   5.1828   40.239   5.4816   60.780   4.2636   63.004   4.3502 -2.224342 6.091186 
1 1 1   13   14   28 o   76.544   2.6768   59.466   4.0464   57.640   6.1799   60.836   5.3535   75.441   4.0958   77.647   3.4473 -2.205803 5.353502 
1 1 1   13   14   29 f   41.225   4.5199   18.837   3.0282   15.969   6.0279   19.805   3.5022   38.242   8.1258   44.208   3.9611 -5.965527 9.039882 
1 1 1   13   14   30 o  126.832   2.9316  163.350   7.4364  164.237   10.518  162.462   10.516  127.182   4.1349  126.483   4.1570 0.6993332 5.863261 
1 1 1   13   14   31 o   33.049   3.9051   11.333   2.5139   13.083   3.7056   9.8401   3.4217   35.700   5.1900   30.398   5.8364 5.301514 7.810215 
1 1 1   13   14   32 o   27.791   4.4268   8.4092   2.4102   7.0917   3.4231   9.7044   3.3941   25.496   6.6459   30.085   5.8495 -4.589531 8.853550 
1 1 1   13   14   33 o   37.971   4.1955   14.630   3.1072   13.193   3.9102   17.093   5.1182   35.636   5.4863   40.307   6.3490 -4.671051 8.391070 
1 1 1   13   14   34 o   29.676   4.3895   9.6265   2.5218   8.7071   3.6177   10.495   3.5171   28.149   6.5443   31.204   5.8517 -3.054951 8.778997 
1 1 1   13   14   35 o   30.211   4.9065   10.243   2.8365   10.496   3.5834   9.8195   4.6417   31.053   5.9835   29.370   7.7777 1.682863 9.812975 
1 1 1   13   14   36 o   23.294   5.1209   6.3236   2.8162   8.1628   3.3555   1.9420   5.1793   27.157   6.2956   19.432   8.0784 7.725264 10.24184 
1 1 1   13   14   37 o   44.550   4.8942   21.710   4.3489   19.910   5.9135   23.830   6.4180   42.533   6.9518   46.568   6.8910 -4.035416 9.788393 
1 1 1   13   14   38 o   28.001   5.2621   8.7300   2.7238   8.3182   3.1517   9.9452   5.4145   27.305   5.9370   28.696   8.6896 -1.391146 10.52413 
1 1 1   13   14   39 o   33.831   4.9921   12.061   3.0645   10.066   3.6462   16.860   5.6555   29.814   6.3087   37.849   7.7384 -8.035095 9.984137 
1 1 1   13   14   40 o   31.676   8.7067   12.502   5.6840   12.502   5.6840  ?   ?    31.676   8.7067  ?   ?       ?      ? 
1 1 1   13   14   41 o   28.247   5.9763   10.328   3.7502   7.6055   5.9722   12.101   4.8187   24.946   9.1458   31.547   7.6953 -6.600451 11.95250 
1 1 1   13   14   42 o   30.742   4.4015   9.3767   2.6241   5.1030   3.1941   18.250   4.6025   20.907   6.7328   40.577   5.6714 -19.67003 8.803087 
1 1 1   13   14   43 o   20.083   4.9897   4.4694   2.4901   3.4191   3.3259   5.8091   3.7563   18.172   6.7969   21.994   7.3067 -3.821743 9.979314 
1 1 1   13   14   44 f   15.444   4.5648   1.5000   2.3590   1.3936   3.3483   1.6049   3.3241   15.335   6.4421   15.552   6.4692 -0.2173500 9.129687 
1 1 1   13   14   45 f   26.549   8.6371   9.9032   5.2488   9.9032   5.2488  ?   ?    26.549   8.6371  ?   ?       ?      ? 
1 1 1   13   14   46 o   19.272   5.2766   4.3800   2.7646   4.9425   4.9089   4.1187   3.3456   20.017   8.0369   18.528   6.8394 1.489214 10.55314 
1 1 1   13   14   47 o   16.595   5.0994   1.8398   2.9281   2.2544   5.4203   1.6689   3.4796   17.790   7.8402   15.400   6.5227 2.390382 10.19875 
1 1 1   13   15    0 o  384.893   5.0418  1488.15   54.845  1488.15   54.845  1488.15   54.845  384.893   7.1302  384.893   7.1302 -0.000000 0.000000 
1 1 1   13   15    1 o  184.048   3.2127  339.928   11.807  316.363   16.630  363.879   16.765  177.596   4.6820  190.501   4.4004 -12.90413 6.425304 
1 1 1   13   15    2 o   91.619   2.8344   84.126   5.1937   83.466   7.3278   84.792   7.3622   91.257   4.0149   91.980   4.0020 -0.7227020 5.668871 
1 1 1   13   15    3 o  119.152   2.9219  142.326   6.9624  144.077   9.8276  140.561   9.8651  119.891   4.0986  118.414   4.1655 1.476860 5.843768 
1 1 1   13   15    4 o  174.149   2.9027  305.449   9.8728  310.943   12.726  297.144   15.646  176.172   3.6119  172.126   4.5450 4.046509 5.805401 
1 1 1   13   15    5 o   36.716   3.3723   12.214   2.3410   9.6730   2.8067   18.022   4.2435   31.056   4.5188   42.376   5.0070 -11.32026 6.744625 
1 1 1   13   15    6 o   51.315   2.8778   26.162   2.8233   25.617   3.4933   27.190   4.7939   50.568   3.4541   52.062   4.6040 -1.493435 5.755649 
1 1 1   13   15    7 o   67.071   2.7318   46.164   3.4840   48.919   4.3782   41.409   5.7527   69.890   3.1322   64.252   4.4767 5.637794 5.463644 
1 1 1   13   15    8 o  219.460   3.2252  486.332   13.798  497.905   17.756  468.692   21.923  222.861   3.9837  216.058   5.0733 6.802856 6.450456 
1 1 1   13   15    9 o   92.472   3.4726   86.606   5.9667   87.959   7.2402   83.743   10.534   93.675   3.8645   91.269   5.7708 2.405891 6.945247 
1 1 1   13   15   10 o  215.965   3.5292  468.805   15.227  486.172   21.336  450.775   21.739  220.071   4.8475  211.859   5.1305 8.211578 7.058347 
1 1 1   13   15   11 o   61.856   2.7886   38.443   3.2724   38.621   4.0387   38.103   5.5838   62.090   3.2523   61.621   4.5307 0.4694786 5.577194 
1 1 1   13   15   12 o  170.391   3.1879  291.246   10.861  282.637   15.203  300.220   15.522  167.818   4.5295  172.965   4.4870 -5.147034 6.375727 
1 1 1   13   15   13 o  149.986   2.8315  229.200   8.1865  240.334   10.429  211.327   13.214  154.870   3.3671  145.102   4.5532 9.768234 5.662980 
1 1 1   13   15   14 o   73.617   2.7016   53.696   3.8209   52.099   4.7476   56.632   6.4376   72.108   3.2920   75.127   4.2845 -3.019737 5.403139 
1 1 1   13   15   15 o  113.282   2.5641  127.802   5.6097  125.409   7.0370  131.974   9.2911  111.874   3.1451  114.690   4.0506 -2.815575 5.128196 
1 1 1   13   15   16 o  221.382   3.0842  494.282   12.759  497.958   15.527  486.639   22.390  222.833   3.4840  219.931   5.0902 2.901276 6.168319 
1 1 1   13   15   17 o  192.907   2.8642  372.473   10.328  370.260   12.529  377.166   18.243  192.159   3.2601  193.656   4.7103 -1.496811 5.728416 
1 1 1   13   15   18 o   20.252   4.9553   3.9139   1.6097   4.2195   1.6537  -1.5928   7.0198   20.112   4.2435   20.391   8.9561 -0.2798443 9.910522 
1 1 1   13   15   19 o   82.859   3.3126   58.893   3.6311   55.925   3.8420   83.727   11.114   74.711   2.5712   91.007   6.1059 -16.29601 6.625193 
1 1 1   13   15   20 o   42.726   5.7576   17.884   3.5400   17.373   3.8380   20.795   9.1625   41.529   4.6209   43.923   10.547 -2.393837 11.51511 
1 1 1   13   15   21 o   75.887   4.2195   58.189   5.4634   58.007   6.2637   58.767   11.170   75.911   4.1257   75.864   7.3619 0.4775238E-01 8.439098 
1 1 1   13   15   22 o   80.136   2.9547   64.573   4.7229   63.020   6.4173   66.408   6.9761   79.104   4.0563   81.167   4.2974 -2.063110 5.909361 
1 1 1   13   15   23 o   24.000   5.0860   6.0365   3.0663  -0.4766   5.1906   9.5278   3.8003   18.021   7.8073   29.978   6.5205 -11.95714 10.17206 
1 1 1   13   15   24 o   61.524   3.7080   37.596   4.4906   43.223   7.1635   33.953   5.7637   65.187   5.4946   57.862   4.9806 7.324375 7.416001 
1 1 1   13   15   25 o   56.115   5.2665   32.705   5.5440   32.974   6.7843   32.163   9.6187   56.798   5.9723   55.432   8.6761 1.365791 10.53293 
1 1 1   13   15   26 o   88.774   3.6310   82.070   6.1695   73.558   10.016   87.275   7.8318   84.715   5.9113   92.833   4.2182 -8.117973 7.262062 
1 1 1   13   15   27 o   40.247   3.6834   16.664   2.9378   18.337   4.0435   14.793   4.2756   42.471   4.7604   38.024   5.6222 4.446545 7.366794 
1 1 1   13   15   28 o   84.998   2.9439   73.334   4.9949   74.060   6.8749   72.522   7.2693   85.485   4.0211   84.511   4.3008 0.9732819 5.887812 
1 1 1   13   15   29 o   71.018   3.0570   51.370   4.3188   52.424   5.8505   50.107   6.4022   71.886   4.0693   70.150   4.5632 1.735497 6.114053 
1 1 1   13   15   30 o  103.493   3.4868  109.338   6.8666  108.823   8.4914  110.312   11.672  103.500   4.1021  103.488   5.6393 0.1211548E-01 6.973501 
1 1 1   13   15   31 o   70.050   2.8983   49.893   4.0571   52.277   5.8811   47.728   5.6042   71.642   4.1045   68.457   4.0932 3.184807 5.796635 
1 1 1   13   15   32 o   57.281   3.1497   33.621   3.6067   33.808   5.0348   33.424   5.1692   57.467   4.3806   57.095   4.5269 0.3721199 6.299412 
1 1 1   13   15   33 o   15.981   4.4646   1.5964   2.1224   2.3681   3.0862   0.9039   2.9235   17.146   6.5137   14.815   6.1076 2.330295 8.929156 
1 1 1   13   15   34 f   18.017   4.9199   2.4704   2.5490   3.3705   3.4626   1.4054   3.7663   19.103   6.9678   16.930   6.9478 2.173006 9.839845 
1 1 1   13   15   35 o   26.620   5.4903   7.9057   3.0237   7.5768   3.7942   8.4782   5.0055   25.984   7.1009   27.255   8.3756 -1.270536 10.98059 
1 1 1   13   15   36 o   44.061   4.1476   19.976   3.5831   17.115   4.5509   24.644   5.8117   40.146   5.6679   47.976   6.0568 -7.829956 8.295194 
1 1 1   13   15   37 o   55.506   3.8472   32.840   4.1243   32.934   5.2174   32.682   6.7340   56.069   4.6527   54.943   6.1282 1.125618 7.694312 
1 1 1   13   15   38 o   30.680   6.0863   11.176   4.0888   16.037   5.9615   6.8584   5.6185   36.677   8.3170   24.684   8.8882 11.99331 12.17260 
1 1 1   13   15   39 o   13.752   4.4502  -1.5197   2.5309  -1.7369   3.0378  -1.0270   4.5762   11.988   5.5080   15.515   6.9912 -3.526089 8.900308 
1 1 1   13   15   40 o   18.066   7.6262   1.7519   4.7302   1.7519   4.7302  ?   ?    18.066   7.6262  ?   ?       ?      ? 
1 1 1   13   15   41 f   32.004   7.7893   0.0000   0.0000  ?   ?    12.599   4.9456  ?   ?    32.004   7.7893      ?      ? 
1 1 1   13   15   42 o   27.446   5.3843   9.4918   3.3135   5.1783   4.7623   13.539   4.6132   21.365   8.0988   33.527   7.0973 -12.16168 10.76857 
1 1 1   13   15   43 o   30.404   5.4213   11.445   3.4965   6.6330   4.7455   17.159   5.1715   23.079   8.1827   37.729   7.1139 -14.64955 10.84266 
1 1 1   13   15   44 o   16.078   6.8162   1.6321   3.8055   1.6321   3.8055  ?   ?    16.078   6.8162  ?   ?       ?      ? 
1 1 1   13   15   45 o   19.276   6.8677   4.3882   3.3465   4.3882   3.3465  ?   ?    19.276   6.8677  ?   ?       ?      ? 
1 1 1   13   15   46 f   15.000   4.3677   1.6266   2.1680   3.0412   3.1034   0.2780   3.0300   16.739   6.4866   13.261   5.8509 3.477414 8.735462 
1 1 1   13   15   47 o   18.655   4.8553   3.8900   2.4614   1.9285   3.2639   6.4760   3.7478   15.383   6.4053   21.928   7.2984 -6.544341 9.710568 
1 1 1   13   16    0 o  152.717   2.9958  234.075   12.918  234.075   12.918  234.075   12.918  152.717   4.2367  152.717   4.2367 -0.000000 0.000000 
1 1 1   13   16    1 o  121.346   2.8901  147.617   7.0137  145.905   9.9052  149.338   9.9327  120.639   4.1053  122.053   4.0690 -1.413612 5.780170 
1 1 1   13   16    2 o  174.726   3.1754  306.339   11.089  319.798   15.697  292.933   15.667  178.569   4.3953  170.882   4.5841 7.686874 6.350780 
1 1 1   13   16    3 f  225.749   3.6111  511.823   16.293  489.099   23.003  534.699   23.080  220.700   5.2114  230.797   5.0001 -10.09659 7.222154 
1 1 1   13   16    4 o  119.183   2.8980  142.408   6.9077  141.124   9.7364  143.709   9.8020  118.642   4.1033  119.724   4.0936 -1.082245 5.796059 
1 1 1   13   16    5 o   44.289   3.7038   19.809   3.2611   21.098   4.4742   18.348   4.7631   45.847   4.8794   42.731   5.5734 3.116165 7.407519 
1 1 1   13   16    6 o  153.908   2.7755  237.171   8.3425  236.139   10.690  238.777   13.341  153.520   3.4818  154.296   4.3233 -0.7751007 5.550965 
1 1 1   13   16    7 o  154.467   2.8119  239.514   8.4502  240.537   10.780  237.885   13.609  154.941   3.4788  153.993   4.4187 0.9481659 5.623753 
1 1 1   13   16    8 o   97.179   2.7227   96.036   5.0712   99.780   6.3932   89.684   8.3280   99.806   3.2028   94.551   4.4039 5.254822 5.445439 
1 1 1   13   16    9 o  222.468   3.8404  473.207   15.098  447.989   17.416  549.446   30.282  211.356   4.1202  233.579   6.4822 -22.22313 7.680830 
1 1 1   13   16   10 o  203.207   4.1105  412.407   15.772  406.539   19.284  424.265   27.414  201.229   4.7915  205.186   6.6802 -3.957230 8.220936 
1 1 1   13   16   11 o   91.583   2.6694   83.628   4.6949   82.468   5.8515   85.723   7.8662   90.728   3.2247   92.438   4.2548 -1.709999 5.338768 
1 1 1   13   16   12 o   60.371   3.1781   36.631   3.8311   37.755   5.3239   35.423   5.5174   61.341   4.3396   59.401   4.6442 1.939323 6.356139 
1 1 1   13   16   13 o   53.266   3.3163   28.500   3.5292   28.701   4.8891   28.282   5.0997   53.468   4.5720   53.065   4.8051 0.4025574 6.632674 
1 1 1   13   16   14 o  143.898   2.7409  205.272   7.6725  197.636   9.6944  218.075   12.552  140.406   3.4523  147.391   4.2581 -6.985077 5.481724 
1 1 1   13   16   15 f  226.663   3.3258  513.883   14.736  504.376   18.855  528.803   23.621  224.104   4.2067  229.222   5.1525 -5.118256 6.651668 
1 1 1   13   16   16 o  155.919   2.8104  245.740   8.4898  250.964   10.810  237.330   13.716  158.179   3.4169  153.658   4.4630 4.520523 5.620823 
1 1 1   13   16   17 o  142.993   3.7924  214.498   8.0399  218.923   8.8473  193.521   19.263  147.781   2.9934  138.205   6.9692 9.576355 7.584831 
1 1 1   13   16   18 o   45.678   4.7229   20.159   2.4875   19.845   2.6134   23.186   8.1148   44.491   2.9370   46.866   8.9777 -2.374989 9.445861 
1 1 1   13   16   19 o   53.560   5.1814   31.044   2.8815   31.329   3.0124   27.973   9.8844   55.903   2.6943   51.217   10.006 4.685673 10.36274 
1 1 1   13   16   20 o   53.514   4.4496   27.090   2.5170   26.751   2.6114   31.524   9.4492   51.658   2.5276   55.371   8.5327 -3.713158 8.899193 
1 1 1   13   16   21 o   44.522   3.4348   19.656   3.0271   17.523   3.9507   22.688   4.7107   41.661   4.7416   47.383   4.9709 -5.722134 6.869651 
1 1 1   13   16   22 o  137.947   3.6178  189.660   9.5369  203.299   16.308  182.572   11.757  141.415   5.7659  134.480   4.3713 6.935532 7.235561 
1 1 1   13   16   23 o  102.946   3.6061  105.902   7.1401  113.406   12.028  101.819   8.8724  105.535   5.6988  100.357   4.4204 5.177971 7.212242 
1 1 1   13   16   24 o   54.373   3.8811   29.605   4.1702   33.318   6.5384   27.059   5.4145   57.157   5.7196   51.589   5.2477 5.568508 7.762270 
1 1 1   13   16   25 o   83.818   4.4053   69.358   7.2125   59.754   9.0828   85.752   11.867   76.366   5.9468   91.270   6.5009 -14.90334 8.810587 
1 1 1   13   16   26 o   92.070   2.9451   85.842   5.4168   85.965   7.4859   85.707   7.8480   92.168   4.0610   91.973   4.2665 0.1948471 5.890204 
1 1 1   13   16   27 o   20.675   4.9316   4.2006   2.4214   4.4411   3.3843   3.9484   3.4660   21.041   6.9355   20.309   7.0130 0.7315979 9.863227 
1 1 1   13   16   28 o   27.343   5.3011   7.9719   2.9451   8.8721   4.6289   7.3596   3.8174   28.562   7.8599   26.123   7.1154 2.438934 10.60222 
1 1 1   13   16   29 o   40.142   3.9034   16.734   3.0846   17.751   4.1018   15.411   4.6798   41.671   4.9216   38.612   6.0601 3.059673 7.806864 
1 1 1   13   16   30 f   85.283   3.4678   74.762   5.6448   75.365   7.0289   73.668   9.4735   86.083   4.0826   84.484   5.6066 1.598717 6.935573 
1 1 1   13   16   31 o   37.485   4.4179   14.865   3.1524   14.689   4.0351   15.141   5.0501   37.677   5.3548   37.292   7.0283 0.3842506 8.835801 
1 1 1   13   16   32 o  110.581   3.6291  130.531   7.5071  139.543   9.3303  113.987   12.642  116.903   3.9906  104.259   6.0627 12.64411 7.258198 
1 1 1   13   16   33 o   25.676   5.3736   7.5617   3.0309   9.1016   3.7760   4.7723   5.0821   28.744   6.6880   22.608   8.4127 6.136091 10.74722 
1 1 1   13   16   34 o   45.901   4.4391   24.566   3.5701   29.776   4.5657   16.369   5.7271   53.767   4.2458   38.036   7.7970 15.73134 8.878104 
1 1 1   13   16   35 o   26.476   4.6905   7.4876   2.4361   9.6507   3.9677   6.1787   3.0864   29.343   6.8741   23.609   6.3834 5.733957 9.380937 
1 1 1   13   16   36 o   22.888   5.0991   5.8299   2.8925   8.6542   3.7717   1.7970   4.5071   27.582   6.8579   18.193   7.5481 9.388588 10.19827 
1 1 1   13   16   37 o   24.427   5.6589   6.8244   3.1151   6.8799   3.8609   6.7208   5.2729   24.451   7.3245   24.403   8.6280 0.4866791E-01 11.31775 
1 1 1   13   16   38 o   33.544   5.8173   13.260   3.8592   16.448   5.9466   10.941   5.0725   37.008   8.2478   30.080   8.2061 6.927486 11.63465 
1 1 1   13   16   39 o   20.085   7.6800   0.0000   0.0000  ?   ?    3.9411   4.3133  ?   ?    20.085   7.6800      ?      ? 
1 1 1   13   16   40 o   23.196   7.9384   0.0000   0.0000  ?   ?    6.3635   4.4339  ?   ?    23.196   7.9384      ?      ? 
1 1 1   13   16   41 o   42.845   6.9385   21.303   5.9455   21.303   5.9455  ?   ?    42.845   6.9385  ?   ?       ?      ? 
1 1 1   13   16   42 o   22.699   5.1139   6.5006   2.8154   8.3289   3.4694   2.9746   4.8181   26.441   6.5792   18.957   7.8308 7.484266 10.22775 
1 1 1   13   16   43 o   22.162   5.0244   5.6793   2.5810   3.6485   3.3927   8.4696   3.9767   18.379   6.8667   25.946   7.3365 -7.567387 10.04871 
1 1 1   13   16   44 o   14.453   6.0941   1.1922   3.0147   1.1922   3.0147  ?   ?    14.453   6.0941  ?   ?       ?      ? 
1 1 1   13   16   45 o   17.740   4.7057   3.4577   2.3121   4.7090   3.2851   2.2295   3.2547   19.545   6.8200   15.936   6.4856 3.609581 9.411492 
1 1 1   13   16   46 o   22.114   4.5970   6.1598   2.4083   9.3899   3.3774   2.8185   3.4351   27.507   6.2756   16.720   6.7190 10.78664 9.193908 
1 1 1   13   16   47 o   21.300   5.2486   6.4328   2.8128   7.2744   3.4802   4.8473   4.7768   23.239   6.9525   19.361   7.8647 3.877491 10.49720 
1 1 1   13   17    0 o  180.774   3.2464  327.974   16.575  327.974   16.575  327.974   16.575  180.774   4.5911  180.774   4.5911 -0.000000 0.000000 
1 1 1   13   17    1 o  115.214   3.4309  130.007   7.4108  124.345   8.9387  142.457   13.254  111.367   4.0132  119.061   5.5659 -7.694412 6.861873 
1 1 1   13   17    2 o   25.283   5.2065   6.5719   2.7891   6.6427   3.8313   6.4920   4.0679   25.350   7.2119   25.217   7.5112 0.1328621 10.41292 
1 1 1   13   17    3 o  119.647   2.8579  143.664   6.8301  151.681   9.6465  135.605   9.6721  123.006   3.9212  116.287   4.1587 6.718864 5.715785 
1 1 1   13   17    4 o   57.767   3.2208   33.133   3.6971   28.469   4.9716   38.903   5.5298   53.262   4.6671   62.273   4.4400 -9.011200 6.441699 
1 1 1   13   17    5 o   96.967   2.9110   94.323   5.6374   94.992   7.7828   93.586   8.1767   97.336   3.9979   96.597   4.2323 0.7383957 5.822011 
1 1 1   13   17    6 o   98.469   2.8814   97.174   5.6722   93.423   7.9250  101.113   8.1220   96.520   4.1054  100.418   4.0441 -3.898178 5.762721 
1 1 1   13   17    7 o  159.459   3.1189  255.158   9.9444  261.148   14.054  249.151   14.073  161.340   4.3553  157.578   4.4655 3.762451 6.237740 
1 1 1   13   17    8 o   70.517   3.1060   49.869   4.3767   49.327   6.0514   50.464   6.3377   70.120   4.3151   70.914   4.4686 -0.7947693 6.211919 
1 1 1   13   17    9 f   74.722   2.6993   55.204   3.8560   53.435   4.7596   58.583   6.5778   73.030   3.2587   76.414   4.3041 -3.383278 5.398507 
1 1 1   13   17   10 o  158.653   3.6406  248.161   10.946  238.614   13.361  267.649   19.089  154.210   4.3320  163.096   5.8522 -8.885651 7.281156 
1 1 1   13   17   11 o  124.641   2.9001  155.995   7.2186  159.117   10.001  152.599   10.430  125.957   3.9699  123.326   4.2286 2.631317 5.800122 
1 1 1   13   17   12 o  101.187   2.6960  103.084   5.3003  104.402   6.7622  100.984   8.5352  102.065   3.3127  100.308   4.2545 1.756699 5.392076 
1 1 1   13   17   13 o  111.959   2.9388  125.829   6.5797  125.238   9.2274  126.441   9.3849  111.694   4.1307  112.223   4.1814 -0.5296783 5.877595 
1 1 1   13   17   14 o  132.689   2.6940  175.155   6.9950  169.528   8.9413  184.032   11.230  130.010   3.4387  135.367   4.1481 -5.356293 5.388063 
1 1 1   13   17   15 o  266.427   3.6280  719.906   18.812  738.354   24.157  691.480   29.985  271.020   4.4566  261.834   5.7260 9.185913 7.255935 
1 1 1   13   17   16 o   86.016   3.5089   76.932   4.3884   78.109   4.7996   70.934   10.836   88.290   2.7181   83.741   6.4699 4.548309 7.017705 
1 1 1   13   17   17 o   53.326   5.0087   32.516   3.0454   33.423   3.2329   25.370   9.0729   57.745   2.7993   48.907   9.6183 8.837570 10.01737 
1 1 1   13   17   18 o   98.866   3.4404   95.593   4.8792   94.339   5.2826  102.872   12.730   97.003   2.7229  100.728   6.3190 -3.724785 6.880734 
1 1 1   13   17   19 o   39.179   3.2055   15.289   2.0709   15.150   2.3362   15.800   4.4738   38.855   3.0063   39.504   5.6625 -0.6491356 6.411045 
1 1 1   13   17   20 o  149.636   2.5740  220.652   7.4550  208.247   9.3123  242.789   12.440  143.986   3.2338  155.286   4.0055 -11.29944 5.147951 
1 1 1   13   17   21 o  110.182   3.5501  122.374   7.5158  124.885   12.555  120.972   9.3828  110.875   5.6617  109.490   4.2848 1.384567 7.100265 
1 1 1   13   17   22 o   58.820   3.9837   36.789   4.4318   29.342   7.0900   41.565   5.6778   53.518   6.6240   64.122   4.4273 -10.60370 7.967315 
1 1 1   13   17   23 o   75.845   3.7839   58.309   5.5113   59.244   9.2039   57.786   6.8813   76.141   6.0440   75.549   4.5542 0.5915604 7.567760 
1 1 1   13   17   24 o   99.531   3.7430   94.208   6.6086   87.095   7.6135  115.944   13.309   92.795   4.1023  106.268   6.2620 -13.47308 7.486084 
1 1 1   13   17   25 o   78.369   3.7551   63.395   5.6168   60.122   9.3319   65.254   7.0335   76.514   6.0982   80.223   4.3837 -3.708572 7.510293 
1 1 1   13   17   26 o  165.436   3.1556  277.513   10.433  266.362   14.426  289.744   15.107  161.962   4.4534  168.911   4.4720 -6.948532 6.311204 
1 1 1   13   17   27 o   16.470   4.4997   1.6960   2.1402   0.6118   2.9136   2.9666   3.1541   14.568   6.0580   18.372   6.6551 -3.803415 8.999460 
1 1 1   13   17   28 o   82.051   2.9331   68.246   4.8060   66.350   6.5836   70.410   7.0319   80.856   4.0712   83.246   4.2235 -2.390625 5.866244 
1 1 1   13   17   29 o   32.029   4.2990   10.651   2.6812   8.2898   3.5903   13.629   4.0316   27.683   6.5739   36.375   5.5418 -8.691898 8.598087 
1 1 1   13   17   30 o   18.330   4.8206   2.8612   2.3777   3.5601   3.1187   1.8912   3.6744   19.163   6.6490   17.497   6.9817 1.666515 9.641252 
1 1 1   13   17   31 f   27.233   5.3534   7.3888   2.9801   5.1090   3.6845   11.702   5.0678   22.110   7.2365   32.356   7.8911 -10.24581 10.70687 
1 1 1   13   17   32 o   30.541   4.9682   10.435   2.9457   11.049   3.8505   9.5684   4.5740   31.892   6.2599   29.191   7.7165 2.701139 9.936311 
1 1 1   13   17   33 o   52.674   3.8845   29.292   3.9803   30.272   5.1303   27.811   6.3086   54.089   4.7424   51.260   6.1535 2.829605 7.768956 
1 1 1   13   17   34 o   49.882   4.1899   26.457   4.0348   26.766   5.1119   25.946   6.5710   50.655   5.0458   49.109   6.6902 1.546062 8.379725 
1 1 1   13   17   35 o   42.855   8.3794   21.362   6.9259   21.362   6.9259  ?   ?    42.855   8.3794  ?   ?       ?      ? 
1 1 1   13   17   36 o   61.630   4.5708   41.611   5.6049   40.178   8.2471   42.841   7.6407   60.333   6.8347   62.927   6.0710 -2.594536 9.141696 
1 1 1   13   17   37 o   13.794   4.4766  -1.2881   2.4726  -3.2520   5.1154  -0.6894   2.8245   15.055   7.0058   12.534   5.5748 2.521318 8.953240 
1 1 1   13   17   38 o   19.140   5.3099   2.8070   2.7948   5.1127   5.0063   1.7631   3.3686   22.005   8.3147   16.274   6.6065 5.731705 10.61978 
1 1 1   13   17   39 o   29.266   6.1270   10.729   3.8117   10.625   5.9090   10.802   4.9883   28.873   9.1433   29.658   8.1584 -0.7851620 12.25395 
1 1 1   13   17   40 o   38.800   5.7502   19.212   4.3607   13.862   6.5919   23.376   5.8149   32.107   9.5610   45.493   6.3909 -13.38558 11.50034 
1 1 1   13   17   41 o   27.509   6.8415   9.1004   3.7530   9.1004   3.7530  ?   ?    27.509   6.8415  ?   ?       ?      ? 
1 1 1   13   17   42 f   22.722   5.2144   5.9939   2.7013   4.4819   3.4812   8.2821   4.2825   19.811   7.0100   25.632   7.7213 -5.821167 10.42872 
1 1 1   13   17   43 o   14.325   6.0893   0.9791   3.0508   0.9791   3.0508  ?   ?    14.325   6.0893  ?   ?       ?      ? 
1 1 1   13   17   44 o   27.094   4.7267   8.5959   2.7373   4.2500   3.5918   14.617   4.2278   19.157   7.0836   35.031   6.2602 -15.87385 9.453446 
1 1 1   13   17   45 o   11.508   3.7903  -2.0810   2.0609   0.1209   3.3629  -3.4055   2.6082   13.645   6.0756   9.3713   4.5334 4.273387 7.580511 
1 1 1   13   17   46 o   18.993   4.8066   4.3574   2.3730   5.9557   3.4157   2.8664   3.2991   21.345   6.9676   16.641   6.6232 4.704630 9.613275 
1 1 1   13   18    0 o   64.277   3.2257   42.008   5.8050   42.008   5.8050   42.008   5.8050   64.277   4.5619   64.277   4.5619 -0.000000 0.000000 
1 1 1   13   18    1 o  164.527   3.1854  271.618   10.481  271.279   14.759  271.963   14.887  164.425   4.4882  164.628   4.5215 -0.2029114 6.370825 
1 1 1   13   18    2 f  321.284   4.4647  1039.47   28.678  1073.64   40.585  1005.39   40.528  326.593   6.2134  315.976   6.4131 10.61731 8.929401 
1 1 1   13   18    3 o  168.081   3.1416  283.732   10.550  297.013   14.861  270.239   14.979  172.066   4.3183  164.096   4.5641 7.969254 6.283270 
1 1 1   13   18    4 o  127.855   2.9651  163.943   7.5814  161.989   10.639  165.959   10.807  127.082   4.1858  128.628   4.2007 -1.546387 5.930168 
1 1 1   13   18    5 o  182.055   3.2400  332.642   11.795  323.380   16.604  342.077   16.758  179.491   4.6253  184.620   4.5385 -5.128891 6.480080 
1 1 1   13   18    6 o   88.431   2.9406   78.634   5.1879   83.160   7.2406   73.859   7.4369   91.064   3.9756   85.798   4.3340 5.265846 5.881174 
1 1 1   13   18    7 o   49.205   3.5556   24.304   3.4757   24.177   4.6489   24.465   5.2336   49.072   4.7368   49.338   5.3038 -0.2659760 7.111143 
1 1 1   13   18    8 o  187.453   3.3266  352.725   12.469  342.859   17.503  362.893   17.768  184.787   4.7360  190.119   4.6728 -5.332352 6.653163 
1 1 1   13   18    9 o   90.702   2.9284   82.470   5.3101   79.980   7.3920   85.126   7.6331   89.288   4.1394   92.115   4.1432 -2.827057 5.856713 
1 1 1   13   18   10 o  121.057   3.5452  147.482   8.1260  147.897   10.005  146.677   13.930  121.406   4.1203  120.707   5.7703 0.6988831 7.090354 
1 1 1   13   18   11 o  117.059   2.8458  137.574   6.6565  138.879   9.2446  136.168   9.5925  117.645   3.9290  116.472   4.1180 1.173462 5.691623 
1 1 1   13   18   12 o  289.526   3.8316  846.214   21.672  853.513   27.886  835.083   34.439  291.333   4.7860  287.718   5.9849 3.615021 7.663208 
1 1 1   13   18   13 o   54.177   3.0115   30.903   2.8640   32.658   3.3841   26.474   5.3763   57.083   2.9642   51.271   5.2431 5.812065 6.023013 
1 1 1   13   18   14 o  107.604   3.6056  114.983   6.3506  113.808   7.1422  119.417   13.878  106.521   3.3525  108.687   6.3845 -2.165909 7.211166 
1 1 1   13   18   15 o   38.057   4.7844   10.215   2.2443   9.1101   2.3448   22.286   7.7509   30.118   3.8926   45.996   8.7412 -15.87793 9.568754 
1 1 1   13   18   16 o   79.071   3.6316   58.869   4.3941   56.726   4.8086   69.717   10.819   75.196   3.1974   82.945   6.5216 -7.748947 7.263260 
1 1 1   13   18   17 o   65.111   4.2393   45.147   3.5957   45.905   3.8538   40.047   9.9934   67.655   2.8481   62.568   7.9860 5.086559 8.478692 
1 1 1   13   18   18 o  187.215   2.9168  354.980   10.150  358.730   12.306  346.999   17.952  189.007   3.2554  185.424   4.8408 3.582870 5.833596 
1 1 1   13   18   19 o  142.178   2.7273  204.598   7.4503  207.703   9.3615  199.232   12.304  143.789   3.2553  140.567   4.3766 3.222046 5.454518 
1 1 1   13   18   20 o   38.242   2.9987   14.192   1.9500   13.711   2.2157   15.844   4.1073   36.946   2.9985   39.539   5.1940 -2.592819 5.997372 
1 1 1   13   18   21 o   80.324   3.5382   62.884   5.4818   74.986   9.3415   56.528   6.7701   85.889   5.4381   74.759   4.5280 11.13029 7.076415 
1 1 1   13   18   22 o  163.356   3.9225  271.381   12.186  272.998   20.733  270.528   15.061  163.270   6.3493  163.443   4.6076 -0.1734314 7.844975 
1 1 1   13   18   23 o   13.834   4.9282  -5.7244   2.2489  -5.8507   2.3434  -4.2522   8.0005   7.7530   3.8563   19.914   9.0706 -12.16122 9.856317 
1 1 1   13   18   24 o   70.949   5.3422   51.846   7.1757   50.649   8.7932   54.232   12.415   70.177   6.2650   71.721   8.6549 -1.544510 10.68447 
1 1 1   13   18   25 o   66.230   3.1098   44.313   4.1000   42.576   5.4962   46.492   6.1565   64.808   4.2404   67.653   4.5501 -2.845718 6.219637 
1 1 1   13   18   26 o   38.904   3.7736   15.382   2.9221   14.322   3.9063   16.728   4.4033   37.414   5.2203   40.394   5.4505 -2.979382 7.547113 
1 1 1   13   18   27 o   87.093   2.9815   76.848   5.1735   74.890   6.9805   79.235   7.7060   85.914   4.0625   88.272   4.3649 -2.358917 5.962910 
1 1 1   13   18   28 o   35.306   3.7957   12.712   2.6649   11.962   3.5477   13.684   4.0370   34.149   5.1944   36.463   5.5359 -2.313591 7.591311 
1 1 1   13   18   29 o   38.683   3.7488   15.374   2.8946   14.470   3.9482   16.425   4.2565   37.465   5.2692   39.901   5.3339 -2.436012 7.497642 
1 1 1   13   18   30 o   43.508   4.3687   21.235   3.4068   24.239   4.3034   16.192   5.5760   48.649   4.4229   38.367   7.5352 10.28197 8.737351 
1 1 1   13   18   31 o   55.261   4.3262   32.572   4.6107   22.821   6.4376   42.841   6.6067   46.238   6.9613   64.283   5.1387 -18.04502 8.652493 
1 1 1   13   18   32 o   24.962   5.9515   6.6750   3.4404   6.2235   5.8415   6.9147   4.2570   24.870   9.0522   25.055   7.7290 -0.1857758 11.90295 
1 1 1   13   18   33 f   21.778   5.8585   3.7153   3.5620   6.8230   5.5992   1.6026   4.6165   25.198   8.8928   18.358   7.6292 6.839802 11.71696 
1 1 1   13   18   34 o   77.420   4.2693   63.846   6.5819   65.046   9.8040   62.861   8.8807   77.870   6.2951   76.970   5.7689 0.9002533 8.538637 
1 1 1   13   18   35 f   51.416   5.0986   27.902   5.2430   27.902   5.2430  ?   ?    51.416   5.0986  ?   ?       ?      ? 
1 1 1   13   18   36 o   28.824   6.8099   9.4995   3.8681   9.4995   3.8681  ?   ?    28.824   6.8099  ?   ?       ?      ? 
1 1 1   13   18   37 o   42.032   4.6067   19.442   3.8094   18.791   4.9364   20.400   5.9897   41.513   5.9456   42.551   7.0382 -1.038368 9.213373 
1 1 1   13   18   38 o   14.581   6.8852   0.0000   0.0000  ?   ?   -4.4892   5.3358  ?   ?    14.581   6.8852      ?      ? 
1 1 1   13   18   39 o   22.920   5.3539   6.4873   3.0034   2.6458   5.5921   8.0446   3.5605   19.701   8.3030   26.140   6.7614 -6.438761 10.70779 
1 1 1   13   18   40 o   34.890   4.9730   13.890   3.2855   11.453   4.1625   17.918   5.3509   31.008   6.8927   38.772   7.1704 -7.763136 9.946053 
1 1 1   13   18   41 o   27.020   7.4058   9.0230   4.1195   9.0230   4.1195  ?   ?    27.020   7.4058  ?   ?       ?      ? 
1 1 1   13   18   42 o   26.467   7.4954   8.8841   4.1477   8.8841   4.1477  ?   ?    26.467   7.4954  ?   ?       ?      ? 
1 1 1   13   18   43 o   21.646   4.7150   5.7628   2.6127   9.1826   3.4936   1.4230   3.9356   27.344   6.4791   15.948   6.8518 11.39613 9.430070 
1 1 1   13   18   44 o   15.046   4.5606   1.1358   2.4946   2.1507   3.2655  -0.2867   3.8659   15.877   6.4847   14.215   6.4145 1.661959 9.121276 
1 1 1   13   18   45 f   15.777   4.3628   1.5905   2.2036   4.9191   3.2772  -1.1562   2.9770   19.716   6.8183   11.839   5.4449 7.876824 8.725595 
1 1 1   13   18   46 o   15.086   4.5492   1.5788   2.4317   2.2435   3.3906   0.8746   3.4895   15.766   6.5443   14.406   6.3210 1.359991 9.098458 
1 1 1   13   19    0 o   52.135   3.7073   28.062   5.3665   28.062   5.3665   28.062   5.3665   52.135   5.2429   52.135   5.2429 -0.000000 0.000000 
1 1 1   13   19    1 o   56.424   3.4026   31.929   3.8363   32.878   5.5707   31.072   5.2907   57.218   4.8680   55.630   4.7553 1.588013 6.805137 
1 1 1   13   19    2 o  149.745   3.0911  225.085   9.2526  233.676   13.088  216.501   13.083  152.613   4.2879  146.878   4.4536 5.734772 6.182268 
1 1 1   13   19    3 o  160.741   3.1025  259.294   9.9730  260.810   14.032  257.747   14.177  161.221   4.3519  160.262   4.4229 0.9582367 6.204956 
1 1 1   13   19    4 o   38.067   4.0316   14.540   3.0648   13.927   4.1955   15.241   4.4877   37.211   5.6373   38.923   5.7649 -1.711128 8.063121 
1 1 1   13   19    5 o  226.753   4.4855  525.524   19.117  495.272   32.775  541.122   23.535  221.433   7.4006  232.072   5.0705 -10.63837 8.970997 
1 1 1   13   19    6 o  177.758   3.2414  317.195   11.523  314.415   16.172  320.062   16.422  176.970   4.5691  178.547   4.5989 -1.577591 6.482805 
1 1 1   13   19    7 o  182.092   3.2281  333.201   11.745  348.084   16.555  318.117   16.666  186.208   4.4453  177.975   4.6821 8.233490 6.456250 
1 1 1   13   19    8 o   61.627   3.2283   38.117   3.9630   37.827   5.3601   38.466   5.8858   61.380   4.3663   61.874   4.7563 -0.4937782 6.456553 
1 1 1   13   19    9 o  120.715   2.9660  146.194   7.1580  141.967   9.9566  150.716   10.298  118.912   4.1866  122.519   4.2025 -3.607536 5.931993 
1 1 1   13   19   10 o   87.026   2.9284   76.048   5.0933   75.877   7.0679   76.234   7.3461   86.930   4.0652   87.121   4.2160 -0.1907959 5.856715 
1 1 1   13   19   11 f   57.817   4.4601   34.084   5.1044   29.203   7.3376   38.662   7.1054   53.717   6.8298   61.916   5.7379 -8.199043 8.920208 
1 1 1   13   19   12 f   42.263   5.3606   17.998   4.5311   17.998   4.5311  ?   ?    42.263   5.3606  ?   ?       ?      ? 
1 1 1   13   19   13 o   94.268   3.6128   87.276   5.3600   85.928   5.9411   93.171   12.426   92.566   3.2091   95.970   6.4739 -3.404175 7.225666 
1 1 1   13   19   14 o  155.144   3.5825  237.846   9.4946  233.629   10.849  251.638   19.622  152.563   3.5556  157.726   6.2205 -5.162964 7.164959 
1 1 1   13   19   15 o   64.596   4.3331   43.667   4.1393   44.401   4.5487   40.132   9.9836   66.504   3.4199   62.688   7.9629 3.815662 8.666227 
1 1 1   13   19   16 o   72.568   2.7090   53.739   3.7249   55.548   4.6279   50.412   6.2766   74.395   3.1103   70.740   4.4364 3.655037 5.418070 
1 1 1   13   19   17 o  117.213   2.9178  138.062   6.8273  134.165   9.3233  142.567   10.026  115.451   4.0378  118.976   4.2133 -3.525520 5.835690 
1 1 1   13   19   18 f  117.517   2.6476  139.198   6.0015  139.846   7.5597  138.094   9.8698  117.986   3.2036  117.049   4.2161 0.9372177 5.295183 
1 1 1   13   19   19 o   73.134   2.8842   55.918   3.8853   59.534   4.7494   48.603   6.7551   76.971   3.0852   69.296   4.8741 7.675087 5.768471 
1 1 1   13   19   20 o  128.339   2.6522  164.566   6.5207  161.080   8.0899  171.032   11.017  126.554   3.1962  130.124   4.2333 -3.570694 5.304393 
1 1 1   13   19   21 o  137.253   2.5071  184.758   6.3030  177.648   7.4657  202.404   11.761  132.970   2.8073  141.536   4.1548 -8.566208 5.014289 
1 1 1   13   19   22 o   12.875   4.0108  -0.7748   2.0008  -1.1380   2.6838  -0.3205   3.0020   12.044   5.3934   13.706   5.9377 -1.661918 8.021544 
1 1 1   13   19   23 o   44.355   6.3025   20.032   4.9821   18.040   5.8683   25.173   9.4286   41.093   7.4111   47.616   10.196 -6.523247 12.60492 
1 1 1   13   19   24 o  129.203   3.7399  170.496   9.1631  170.361   15.651  170.566   11.303  128.735   6.0789  129.672   4.3582 -0.9372253 7.479751 
1 1 1   13   19   25 o   74.388   3.0978   55.978   4.5736   47.019   6.2576   66.253   6.7014   67.965   4.6036   80.811   4.1463 -12.84644 6.195554 
1 1 1   13   19   26 o   32.410   4.4560   11.146   2.7787   10.028   3.7819   12.456   4.0964   30.589   6.3897   34.230   6.2126 -3.640965 8.912090 
1 1 1   13   19   27 o   58.231   3.6963   34.270   4.2116   37.219   6.8005   32.434   5.3640   60.108   5.6569   56.353   4.7593 3.755020 7.392664 
1 1 1   13   19   28 o   24.378   5.1233   6.1886   2.6756   7.9688   4.1277   4.8986   3.5138   26.992   7.4197   21.763   7.0669 5.229759 10.24664 
1 1 1   13   19   29 o   17.272   4.9378   1.6386   2.5499   1.9027   4.2906   1.4943   3.1706   18.433   7.4669   16.111   6.4630 2.321995 9.875508 
1 1 1   13   19   30 o   62.071   4.1141   40.323   5.0994   37.940   7.2243   42.690   7.1989   60.152   6.0050   63.989   5.6251 -3.836704 8.228161 
1 1 1   13   19   31 o  102.502   4.1180  110.178   8.4133   99.117   11.786  121.671   12.014   97.048   6.0722  107.956   5.5642 -10.90778 8.236059 
1 1 1   13   19   32 o   20.680   4.9377   3.4620   2.9803   7.9759   3.9259  -2.6773   4.5785   26.643   7.1974   14.717   6.7617 11.92629 9.875408 
1 1 1   13   19   33 o  102.943   3.6378  111.457   7.2150  113.317   9.1225  108.348   11.790  104.739   4.3549  101.147   5.8282 3.591064 7.275530 
1 1 1   13   19   34 o   46.867   5.3684   23.266   5.0319   23.266   5.0319  ?   ?    46.867   5.3684  ?   ?       ?      ? 
1 1 1   13   19   35 o   19.218   7.0544   3.6273   3.5541   3.6273   3.5541  ?   ?    19.218   7.0544  ?   ?       ?      ? 
1 1 1   13   19   36 o   34.478   5.2613   13.427   3.4711   11.541   4.4596   16.325   5.5287   31.555   7.2195   37.401   7.6552 -5.846207 10.52250 
1 1 1   13   19   37 o   52.423   4.6582   28.773   4.4160   26.351   5.1586   35.418   8.5429   49.574   5.2030   55.272   7.7281 -5.698387 9.316343 
1 1 1   13   19   38 o   23.544   8.8478   0.0000   0.0000  ?   ?    6.3012   5.6488  ?   ?    23.544   8.8478      ?      ? 
1 1 1   13   19   39 o   59.667   5.0134   41.942   5.8326   48.679   7.9997   34.296   8.5220   65.983   6.0619   53.350   7.9869 12.63340 10.02683 
1 1 1   13   19   40 o   12.626   4.1136  -1.8788   2.4053  -0.7358   3.6097  -2.7916   3.2258   13.807   6.2162   11.444   5.3893 2.362783 8.227148 
1 1 1   13   19   41 o   26.168   7.5584   8.5931   4.1773   8.5931   4.1773  ?   ?    26.168   7.5584  ?   ?       ?      ? 
1 1 1   13   19   42 o   20.624   7.0036   5.2162   3.4511   5.2162   3.4511  ?   ?    20.624   7.0036  ?   ?       ?      ? 
1 1 1   13   19   43 o   23.679   5.3269   7.2856   2.8782   8.3333   3.9733   6.1287   4.1750   25.441   7.3790   21.917   7.6845 3.523893 10.65372 
1 1 1   13   19   44 o   24.329   5.0917   7.9907   2.7319   9.6165   3.7531   6.1584   3.9843   27.249   6.8810   21.409   7.5069 5.840565 10.18343 
1 1 1   13   19   45 o   13.310   4.0595   0.0671   2.1385  -2.9052   3.2405   2.3601   2.8462   11.073   5.2852   15.547   6.1633 -4.473928 8.119028 
1 1 1   13   20    0 o   56.481   3.4450   32.680   5.4251   32.680   5.4251   32.680   5.4251   56.481   4.8719   56.481   4.8719 -0.000000 0.000000 
1 1 1   13   20    1 o  121.377   3.6121  148.828   8.2982  145.749   14.180  150.432   10.233  120.315   5.8928  122.440   4.1790 -2.124886 7.224222 
1 1 1   13   20    2 o  168.257   3.2084  284.660   10.775  305.324   15.231  263.961   15.244  174.404   4.3667  162.111   4.7017 12.29208 6.416707 
1 1 1   13   20    3 o  132.900   3.0099  177.262   7.9934  167.439   11.217  187.398   11.394  129.150   4.3426  136.651   4.1689 -7.501358 6.019848 
1 1 1   13   20    4 o  136.034   3.0391  185.600   8.2523  170.078   11.487  202.158   11.864  130.146   4.4129  141.921   4.1797 -11.77414 6.078147 
1 1 1   13   20    5 o  186.154   3.2762  348.170   12.198  347.171   17.201  349.180   17.299  185.887   4.6268  186.421   4.6398 -0.5346832 6.552460 
1 1 1   13   20    6 o  267.280   4.0038  719.941   21.383  682.164   30.134  758.257   30.348  260.169   5.7913  274.390   5.5301 -14.22052 8.007556 
1 1 1   13   20    7 o  146.903   3.0796  216.840   9.0462  221.522   12.784  212.144   12.803  148.500   4.3044  145.307   4.4054 3.192841 6.159149 
1 1 1   13   20    8 o   88.404   2.9305   78.452   5.1670   86.631   7.4211   70.756   7.1985   92.887   3.9947   83.920   4.2889 8.966988 5.861052 
1 1 1   13   20    9 o   79.133   3.8672   63.350   5.5408   63.685   6.5767   62.532   10.286   79.626   4.1297   78.640   6.5397 0.9858475 7.734459 
1 1 1   13   20   10 o  185.788   4.1531  349.129   14.421  350.560   17.542  346.146   25.330  186.683   4.6983  184.894   6.8498 1.788483 8.306259 
1 1 1   13   20   11 o  153.532   3.5960  236.566   11.042  236.566   11.042  ?   ?   153.532   3.5960  ?   ?       ?      ? 
1 1 1   13   20   12 o  113.525   3.7282  126.518   7.7608  121.661   9.2001  138.502   14.451  110.017   4.1812  117.033   6.1738 -7.015198 7.456441 
1 1 1   13   20   13 o  204.850   4.0505  418.511   14.164  413.442   16.203  434.930   29.162  202.809   3.9946  206.891   7.0477 -4.081665 8.101078 
1 1 1   13   20   14 o   36.590   3.4267   13.400   2.2938   13.251   2.7316   13.757   4.2247   36.309   3.7616   36.872   5.7288 -0.5632095 6.853403 
1 1 1   13   20   15 o  214.625   3.5607  465.173   15.284  460.536   21.512  469.899   21.719  213.544   5.0368  215.705   5.0344 -2.160675 7.121411 
1 1 1   13   20   16 o  208.932   3.4684  441.139   14.484  457.579   20.451  424.594   20.517  212.883   4.8034  204.982   5.0045 7.900406 6.936731 
1 1 1   13   20   17 o   24.388   4.3115   6.1125   2.0227   5.7023   2.4985   6.8925   3.4456   23.259   5.4589   25.518   6.6752 -2.259571 8.623074 
1 1 1   13   20   18 o   16.350   4.1380   2.2376   1.5497   2.1463   1.7924   2.5081   3.0843   15.023   5.0474   17.677   6.5586 -2.654186 8.275935 
1 1 1   13   20   19 o  158.333   2.7137  250.507   8.0057  246.560   9.6636  259.145   14.294  156.596   3.0855  160.069   4.4650 -3.472992 5.427379 
1 1 1   13   20   20 o   44.548   2.9734   19.500   2.2609   19.005   2.5783   21.148   4.7031   43.478   2.9651   45.618   5.1548 -2.140686 5.946778 
1 1 1   13   20   21 o  100.034   2.5678   99.205   4.9326   94.913   6.1095  107.241   8.3594   97.093   3.1462  102.975   4.0589 -5.882187 5.135511 
1 1 1   13   20   22 o   70.490   4.8597   54.513   5.4832   56.981   6.2228   45.944   11.596   75.020   4.1475   65.960   8.7900 9.059441 9.719315 
1 1 1   13   20   23 o   10.967   5.1367   0.0000   0.0000  ?   ?   -2.7357   2.8210  ?   ?    10.967   5.1367      ?      ? 
1 1 1   13   20   24 o   67.729   3.7229   48.195   4.8475   41.648   7.6882   52.516   6.2454   63.561   6.0479   71.897   4.3433 -8.336250 7.445889 
1 1 1   13   20   25 o   67.659   3.7296   47.708   4.8825   43.282   7.7495   50.621   6.2874   64.781   5.9813   70.537   4.4568 -5.755768 7.459146 
1 1 1   13   20   26 o   17.925   4.8722   2.0220   2.4928   3.8484   3.8144   0.6604   3.2933   20.458   7.3278   15.392   6.4231 5.066312 9.744388 
1 1 1   13   20   27 o   36.530   5.0212   14.508   3.5330   13.637   5.0964   15.314   4.9021   35.318   7.4475   37.742   6.7368 -2.423809 10.04244 
1 1 1   13   20   28 o   19.618   4.8542   3.5996   2.4709   5.2662   3.2835   1.4236   3.7519   22.203   6.7756   17.033   6.9530 5.169914 9.708394 
1 1 1   13   20   29 o   44.893   3.9898   21.259   3.4727   22.228   4.4681   19.782   5.5188   46.447   4.8099   43.339   6.3670 3.107620 7.979569 
1 1 1   13   20   30 o   56.642   3.7321   31.712   4.0804   27.498   5.0322   39.801   6.9722   51.576   4.8784   61.708   5.6494 -10.13140 7.464173 
1 1 1   13   20   31 o   22.992   4.8722   3.7900   2.8695  -0.9779   3.6675   11.316   4.6077   14.263   6.3481   31.720   7.3929 -17.45694 9.744354 
1 1 1   13   20   32 o   75.265   3.6215   59.175   5.3347   59.197   6.8835   59.142   8.4417   75.620   4.5513   74.910   5.6345 0.7101593 7.243097 
1 1 1   13   20   33 o   39.173   6.0992   16.476   4.7785   16.476   4.7785  ?   ?    39.173   6.0992  ?   ?       ?      ? 
1 1 1   13   20   34 o   44.587   5.5780   21.251   4.9741   21.251   4.9741  ?   ?    44.587   5.5780  ?   ?       ?      ? 
1 1 1   13   20   35 o   35.240   4.7725   14.150   3.2373   15.510   4.2954   12.362   4.9254   38.014   5.6498   32.467   7.6932 5.547035 9.544967 
1 1 1   13   20   36 o   38.881   5.5936   15.353   3.8722   11.557   4.5069   26.058   7.5675   31.321   7.3191   46.440   8.4608 -15.11893 11.18726 
1 1 1   13   20   37 o   16.063   5.2690  -3.0332   3.9716  -4.2212   5.1398  -1.2726   6.2570   14.381   6.7812   17.745   8.0663 -3.364089 10.53801 
1 1 1   13   20   38 o   19.057   5.7227   1.7636   3.8949  -0.7841   5.4335   4.4564   5.5861   16.776   7.5856   21.337   8.5708 -4.561750 11.44549 
1 1 1   13   20   39 o   20.254   5.6043   3.6804   3.0789   2.4658   3.6844   6.4918   5.6056   17.275   6.9517   23.232   8.7924 -5.957029 11.20862 
1 1 1   13   20   40 o   16.681   5.1396   1.0185   3.1198   1.6443   3.7977  -0.2808   5.4717   16.417   6.8771   16.945   7.6399 -0.5280762 10.27921 
1 1 1   13   20   41 o   19.175   5.6927   2.0996   2.8997   0.9791   3.1940   7.3516   6.9151   14.630   6.2252   23.721   9.5327 -9.090873 11.38533 
1 1 1   13   20   42 o   31.218   6.6287   11.962   4.0136   11.962   4.0136  ?   ?    31.218   6.6287  ?   ?       ?      ? 
1 1 1   13   20   43 f   20.791   5.1153   5.4994   2.7066   7.1722   3.7146   3.6061   3.9519   23.384   7.2211   18.199   7.2472 5.185404 10.23066 
1 1 1   13   20   44 o   12.684   4.1487  -1.5386   2.4847  -0.1565   3.6690  -2.7094   3.3769   13.887   6.2588   11.481   5.4475 2.406203 8.297430 
1 1 1   13   20   45 o   20.798   4.8558   5.5088   2.5360   8.5116   3.6539   2.7179   3.5226   25.172   7.0051   16.425   6.7263 8.746712 9.711537 
1 1 1   13   21    0 o   52.613   3.7623   28.616   5.4952   28.616   5.4952   28.616   5.4952   52.613   5.3207   52.613   5.3207 -0.000000 0.000000 
1 1 1   13   21    1 o  124.220   2.9929  154.921   7.4339  151.704   10.378  158.311   10.653  122.898   4.2222  125.543   4.2430 -2.644958 5.985818 
1 1 1   13   21    2 o   61.122   3.3694   37.606   4.1101   38.170   5.6561   36.975   5.9828   61.620   4.5895   60.623   4.9344 0.9966469 6.738832 
1 1 1   13   21    3 o  244.036   3.7919  599.900   18.498  575.974   26.054  624.222   26.268  239.101   5.4482  248.972   5.2754 -9.870834 7.583734 
1 1 1   13   21    4 o   45.713   3.7112   20.856   3.3778   18.857   4.5333   23.350   5.0645   43.273   5.2380   48.152   5.2588 -4.879623 7.422428 
1 1 1   13   21    5 o   45.445   5.1923   22.051   3.9567   22.859   4.6111   19.795   7.7053   47.667   4.8368   43.222   9.1894 4.444145 10.38459 
1 1 1   13   21    6 o   44.575   5.7508   21.379   4.0602   21.962   4.5800   19.239   8.7743   46.716   4.9020   42.434   10.405 4.282314 11.50151 
1 1 1   13   21    7 o   58.173   4.1390   32.452   4.3634   30.338   5.1024   38.203   8.4174   54.922   4.6451   61.425   6.8518 -6.502502 8.277952 
1 1 1   13   21    8 o  118.439   3.8385  141.533   8.2358  141.703   9.7689  141.115   15.314  118.764   4.1127  118.114   6.4825 0.6501007 7.677049 
1 1 1   13   21    9 o   95.563   3.6138   93.203   5.7280   94.185   6.5088   89.833   12.061   96.894   3.3587   94.233   6.3998 2.660210 7.227590 
1 1 1   13   21   10 o  171.973   3.7724  295.495   11.132  292.877   12.775  303.756   22.693  170.777   3.7402  173.169   6.5524 -2.391861 7.544756 
1 1 1   13   21   11 o   68.614   3.5612   47.153   4.6693   46.411   5.7829   48.544   7.9147   67.924   4.2569   69.304   5.7102 -1.379822 7.122312 
1 1 1   13   21   12 o   23.448   5.4500   5.3047   2.9282   4.6809   3.8423   6.1690   4.5225   22.053   7.3899   24.843   8.0125 -2.789936 10.90003 
1 1 1   13   21   13 o   17.909   4.8112   2.0487   2.4885   0.0739   3.6325   3.7951   3.4160   15.610   6.6403   20.208   6.9638 -4.598248 9.622317 
1 1 1   13   21   14 f   69.476   3.0357   48.634   4.2180   48.802   5.9503   48.465   5.9802   69.598   4.2747   69.353   4.3115 0.2455292 6.071404 
1 1 1   13   21   15 o   41.287   3.8822   17.189   3.1970   15.682   4.3562   18.949   4.7068   39.331   5.5378   43.243   5.4422 -3.912277 7.764303 
1 1 1   13   21   16 o  112.670   2.9887  128.110   6.7318  129.003   9.3992  127.170   9.6459  113.090   4.1556  112.250   4.2966 0.8399429 5.977490 
1 1 1   13   21   17 o   25.460   4.5205   6.9686   2.2986   7.6704   3.0471   6.0417   3.5016   26.937   5.8211   23.984   6.9177 2.952425 9.041031 
1 1 1   13   21   18 o   34.647   3.8741   12.553   2.5023   12.983   3.1515   11.820   4.1161   35.830   4.3979   33.464   6.3791 2.366070 7.748189 
1 1 1   13   21   19 o  101.702   2.6111  105.477   5.0666  108.366   6.3337  100.343   8.4435  103.795   3.0511   99.610   4.2383 4.185570 5.222255 
1 1 1   13   21   20 o   46.953   3.1184   22.524   2.5962   22.736   3.0460   21.961   4.9643   47.510   3.2056   46.396   5.3499 1.113964 6.236747 
1 1 1   13   21   21 o   47.172   4.7453   25.450   3.9380   16.099   6.2297   31.674   5.0823   38.483   8.3295   55.862   4.5489 -17.37936 9.490697 
1 1 1   13   21   22 o   59.424   4.3650   31.873   3.4464   30.494   3.6567   42.832   10.310   54.987   3.3251   63.860   8.0720 -8.873138 8.729986 
1 1 1   13   21   23 o   54.815   4.3263   31.551   4.6495   25.794   6.7873   36.641   6.3821   49.817   6.8123   59.814   5.3349 -9.997471 8.652697 
1 1 1   13   21   24 o   41.752   3.9814   17.462   3.2821   14.738   4.2671   21.408   5.1358   37.866   5.6344   45.638   5.6267 -7.772007 7.962805 
1 1 1   13   21   25 o   48.288   3.7982   23.737   3.5999   22.889   4.6298   25.033   5.7251   47.315   4.8924   49.260   5.8111 -1.944702 7.596360 
1 1 1   13   21   26 o   69.705   3.4561   49.231   4.6449   47.710   5.8026   51.943   7.7499   68.434   4.2396   70.977   5.4595 -2.542549 6.912284 
1 1 1   13   21   27 o   61.037   3.5716   37.673   4.2641   35.095   5.4146   41.884   6.9190   58.487   4.6289   63.588   5.4405 -5.101425 7.143220 
1 1 1   13   21   28 o   26.009   4.8746   7.4367   2.5899   8.3316   3.6596   6.5388   3.6658   27.552   6.6971   24.467   7.0849 3.085489 9.749214 
1 1 1   13   21   29 o   30.122   4.6304   9.9259   2.7176   8.4296   3.7646   11.554   3.9271   27.608   6.8436   32.637   6.2393 -5.028524 9.260853 
1 1 1   13   21   30 o   27.356   5.4743   8.2817   3.0713   7.6829   3.9264   9.2257   4.9299   26.228   7.2484   28.484   8.2058 -2.255913 10.94869 
1 1 1   13   21   31 o   33.585   5.0039   12.232   3.1658   11.082   3.9663   14.250   5.2552   31.693   6.4812   35.477   7.6257 -3.783838 10.00781 
1 1 1   13   21   32 o   57.408   4.6753   34.334   5.3681   34.334   5.3681  ?   ?    57.408   4.6753  ?   ?       ?      ? 
1 1 1   13   21   33 o   38.799   5.8681   16.176   4.5536   16.176   4.5536  ?   ?    38.799   5.8681  ?   ?       ?      ? 
1 1 1   13   21   34 o   55.624   3.7804   31.748   4.1266   26.398   5.2661   40.261   6.6425   49.814   5.2858   61.434   5.4061 -11.62053 7.560811 
1 1 1   13   21   35 o   30.263   5.6295   11.684   3.4097   13.018   4.0658   8.5206   6.2600   34.042   6.2013   26.485   9.3973 7.556988 11.25901 
1 1 1   13   21   36 o   19.819   5.7115   2.8907   3.4688   1.9312   4.3882   4.4890   5.6636   17.876   7.4341   21.762   8.6728 -3.886185 11.42291 
1 1 1   13   21   37 o   45.701   5.9221   25.667   5.1531   26.822   6.7094   24.005   8.0469   48.451   6.9239   42.952   9.6096 5.499332 11.84417 
1 1 1   13   21   38 o   25.929   5.7879   8.9359   3.3336   9.9545   3.7659   5.2477   7.1659   29.056   6.6251   22.802   9.4924 6.253378 11.57579 
1 1 1   13   21   39 o   47.876   5.3079   25.953   4.7371   17.065   6.0333   40.238   7.6490   36.511   8.4272   59.242   6.4557 -22.73149 10.61576 
1 1 1   13   21   40 o   27.453   5.7264   10.145   3.3613   11.060   4.0400   8.0870   6.0586   30.228   6.8412   24.678   9.1850 5.549654 11.45278 
1 1 1   13   21   41 o   23.484   5.3345   7.7288   3.1919   9.9004   3.7787   2.3202   5.9635   28.220   6.7715   18.749   8.2446 9.471331 10.66892 
1 1 1   13   21   42 o   19.801   5.2084   4.7518   3.0823   6.7552   3.4424  -3.3477   6.9217   23.183   6.9104   16.418   7.7945 6.764669 10.41674 
1 1 1   13   21   43 o   28.580   7.1109   10.713   4.0531   10.713   4.0531  ?   ?    28.580   7.1109  ?   ?       ?      ? 
1 1 1   13   21   44 o   17.685   4.8730   3.4288   2.6176   5.0868   3.4704   1.2405   3.9868   19.871   7.0023   15.499   6.7788 4.372072 9.745988 
1 1 1   13   22    0 o   91.427   4.7325   85.419   12.107   85.419   12.107   85.419   12.107   91.427   6.6927   91.427   6.6927 -0.000000 0.000000 
1 1 1   13   22    1 o   65.188   4.8232   43.128   6.2616   47.821   8.8776   38.482   8.8331   68.768   6.4547   61.609   7.1686 7.158924 9.646405 
1 1 1   13   22    2 o  103.053   4.4521  107.344   9.1740  107.125   13.104  107.555   12.848  102.938   6.3648  103.169   6.2268 -0.2307053 8.904119 
1 1 1   13   22    3 o  148.521   4.5218  222.966   13.423  220.915   18.606  225.192   19.382  147.835   6.2928  149.207   6.4952 -1.372116 9.043616 
1 1 1   13   22    4 o  118.532   4.4778  142.983   10.543  153.972   14.486  130.607   15.372  123.499   5.8647  113.566   6.7681 9.933235 8.955577 
1 1 1   13   22    5 o  204.186   4.9867  422.700   20.362  416.696   28.566  428.901   29.033  202.714   7.0459  205.657   7.0585 -2.942322 9.973365 
1 1 1   13   22    6 o   76.102   4.4953   58.209   6.7820   48.226   9.2230   69.961   10.007   68.998   6.6835   83.206   6.0136 -14.20813 8.990681 
1 1 1   13   22    7 o   76.184   4.8876   58.221   7.3567   46.708   9.8959   72.444   10.999   67.796   7.2983   84.571   6.5029 -16.77531 9.775126 
1 1 1   13   22    8 o  124.827   2.9959  156.761   7.4773  154.455   10.647  159.006   10.503  123.910   4.2964  125.743   4.1765 -1.832985 5.991827 
1 1 1   13   22    9 o   72.181   4.3246   56.678   5.4530   44.339   10.010   61.885   6.5026   65.930   7.5912   78.432   4.1454 -12.50270 8.649276 
1 1 1   13   22   10 o  145.251   3.8245  213.556   10.373  212.487   18.264  214.065   12.603  144.699   6.3110  145.803   4.3220 -1.103668 7.649074 
1 1 1   13   22   11 o   67.253   3.9689   43.238   5.0124   53.254   9.1221   38.905   5.9992   72.415   6.2985   62.091   4.8309 10.32396 7.937837 
1 1 1   13   22   12 o  135.984   4.2236  187.223   11.474  198.526   16.669  177.044   15.818  139.881   5.9583  132.087   5.9878 7.794022 8.447222 
1 1 1   13   22   13 o  125.829   3.5742  156.596   8.5839  171.865   14.792  148.844   10.540  130.165   5.6819  121.494   4.3378 8.671524 7.148431 
1 1 1   13   22   14 o   69.448   3.7221   47.839   4.8783   52.055   8.5911   45.832   5.9264   71.517   6.0063   67.380   4.3977 4.137199 7.444174 
1 1 1   13   22   15 o   40.048   3.7679   16.282   3.0137   15.164   4.2250   17.441   4.3000   38.632   5.4683   41.464   5.1853 -2.832119 7.535853 
1 1 1   13   22   16 o   98.983   2.9744   99.086   5.8765  101.115   8.1098   96.844   8.5272  100.087   4.0514   97.879   4.3560 2.207748 5.948809 
1 1 1   13   22   17 o   98.304   2.9724   97.698   5.8361   98.331   8.0634   97.002   8.4576   98.667   4.0862   97.941   4.3177 0.7260513 5.944704 
1 1 1   13   22   18 o   48.274   3.1439   25.167   2.7396   27.889   3.3489   19.659   4.7634   52.634   3.1813   43.913   5.4236 8.721127 6.287763 
1 1 1   13   22   19 o   22.403   4.4837   4.9954   1.9180   4.6418   2.2352   5.9830   3.7353   20.931   5.3251   23.876   7.2150 -2.944790 8.967348 
1 1 1   13   22   20 o   58.240   3.5816   34.022   4.1062   31.739   5.2864   37.494   6.5198   55.884   4.7298   60.597   5.3796 -4.713181 7.163216 
1 1 1   13   22   21 o   34.437   3.1066   11.950   2.1396   11.950   2.1396  ?   ?    34.437   3.1066  ?   ?       ?      ? 
1 1 1   13   22   22 o   73.369   2.9339   52.747   3.6848   51.073   4.2027   58.313   7.6618   71.201   2.9513   75.538   5.0715 -4.337036 5.867749 
1 1 1   13   22   23 o   26.671   5.0370   7.5567   2.7392   6.3273   3.6573   9.1276   4.1341   24.340   7.0859   29.003   7.1606 -4.663029 10.07398 
1 1 1   13   22   24 o   57.696   3.2757   33.835   3.7529   32.937   4.9892   35.005   5.6954   56.877   4.3860   58.516   4.8665 -1.638252 6.551332 
1 1 1   13   22   25 o   20.371   5.0523   3.9700   2.5630   3.1826   3.7768   4.6421   3.4894   19.409   7.2463   21.332   7.0424 -1.922953 10.10466 
1 1 1   13   22   26 o   39.467   3.9335   16.317   3.0686   18.581   4.2681   13.894   4.4150   42.461   5.0259   36.473   6.0524 5.987598 7.867051 
1 1 1   13   22   27 o   54.254   3.3150   30.240   3.5838   29.935   4.8548   30.604   5.3127   54.015   4.4939   54.493   4.8747 -0.4781647 6.630099 
1 1 1   13   22   28 o   23.602   4.5067   5.5104   2.5143   1.0892   3.4486   10.528   3.6737   16.037   6.6249   31.166   6.1117 -15.12841 9.013454 
1 1 1   13   22   29 o   41.631   3.6877   18.043   3.0696   17.467   4.3113   18.636   4.3715   40.940   5.2653   42.321   5.1647 -1.380547 7.375473 
1 1 1   13   22   30 o   86.515   3.5536   78.924   5.8735   81.302   7.3753   74.802   9.7114   88.881   4.1490   84.149   5.7704 4.732803 7.107104 
1 1 1   13   22   31 o   70.175   4.3570   50.983   6.1150   50.983   6.1150  ?   ?    70.175   4.3570  ?   ?       ?      ? 
1 1 1   13   22   32 o   15.954   6.6575   1.1035   3.5378   1.1035   3.5378  ?   ?    15.954   6.6575  ?   ?       ?      ? 
1 1 1   13   22   33 o   32.569   5.1651   12.915   3.2885   15.216   4.1450   9.0050   5.4020   37.731   5.4928   27.407   8.7487 10.32330 10.33012 
1 1 1   13   22   34 o   23.690   6.0215   6.2755   3.4084   6.6212   3.9241   5.2133   6.8785   23.902   7.4302   23.479   9.4776 0.4232063 12.04294 
1 1 1   13   22   35 o   17.178   5.4136  -0.3590   3.7436   0.3886   5.5668  -0.9763   5.0582   18.046   7.9502   16.311   7.3500 1.735178 10.82724 
1 1 1   13   22   36 o   22.971   6.3512   5.6621   4.2293   5.5525   6.0856   5.7645   5.8819   22.918   9.0351   23.024   8.9285 -0.1059418 12.70245 
1 1 1   13   22   37 o   18.581   5.4415   2.5336   3.1407   2.2735   3.8168   3.0791   5.5271   17.280   7.0265   19.883   8.3106 -2.603052 10.88295 
1 1 1   13   22   38 o   37.773   4.8436   13.699   3.3555   7.6350   3.9590   29.165   6.3227   24.890   7.4092   50.657   6.2407 -25.76717 9.687200 
1 1 1   13   22   39 o   14.348   4.7139  -2.2361   3.1935  -2.6528   4.1358  -1.6208   5.0259   13.294   6.2253   15.403   7.0800 -2.108518 9.427721 
1 1 1   13   22   40 o   17.724   5.3311   2.4182   2.8210   2.5871   3.1228   1.6690   6.5777   16.502   6.4828   18.947   8.4650 -2.444963 10.66224 
1 1 1   13   22   41 o   16.338   5.0809   1.3896   2.8286   2.1171   3.1163  -2.0142   6.7407   15.801   6.3788   16.875   7.9103 -1.073764 10.16178 
1 1 1   13   22   42 o   29.876   5.8642   10.916   3.3259   8.3740   3.8768   18.003   6.4730   25.054   7.2961   34.699   9.1828 -9.645193 11.72844 
1 1 1   13   22   43 o   10.193   4.9580  -4.3698   3.2172  -4.3698   3.2172  ?   ?    10.193   4.9580  ?   ?       ?      ? 
1 1 1   13   23    0 o   29.970   8.3997   12.586   6.8340   12.586   6.8340   12.586   6.8340   29.970   11.879   29.970   11.879 -0.000000 0.000000 
1 1 1   13   23    1 o  153.400   4.6160  238.517   14.158  244.261   19.995  232.741   20.051  155.280   6.4383  151.519   6.6166 3.760391 9.232078 
1 1 1   13   23    2 o   46.555   5.3234   25.658   4.1629   15.435   7.3065   30.572   5.0655   38.003   9.6036   55.107   4.5961 -17.10444 10.64673 
1 1 1   13   23    3 o   62.245   4.0948   39.596   4.6031   38.151   8.5230   40.191   5.4693   61.287   6.9534   63.204   4.3267 -1.917183 8.189626 
1 1 1   13   23    4 o   68.360   4.5952   0.0000   0.0000  ?   ?    47.062   6.2827  ?   ?    68.360   4.5952      ?      ? 
1 1 1   13   23    5 o   88.138   4.3281   0.0000   0.0000  ?   ?    78.189   7.6293  ?   ?    88.138   4.3281      ?      ? 
1 1 1   13   23    6 o   68.424   4.5352   0.0000   0.0000  ?   ?    47.169   6.2064  ?   ?    68.424   4.5352      ?      ? 
1 1 1   13   23    7 o  156.673   4.4065   0.0000   0.0000  ?   ?   247.267   13.808  ?   ?   156.673   4.4065      ?      ? 
1 1 1   13   23    8 o  192.590   4.1240  368.192   14.995  398.992   26.362  353.460   18.232  198.041   6.6558  187.139   4.8714 10.90135 8.247991 
1 1 1   13   23    9 o   74.936   3.9515   57.764   5.3606   54.692   9.8363   59.061   6.3934   73.289   6.7106   76.582   4.1743 -3.292137 7.902949 
1 1 1   13   23   10 o   95.818   3.6584   88.337   6.6455  107.068   11.825   79.690   8.0343  102.752   5.7541   88.883   4.5196 13.86859 7.316849 
1 1 1   13   23   11 o   38.389   5.5335   15.648   3.6757   14.943   7.2568   15.891   4.2629   37.177   9.6699   39.601   5.3824 -2.424171 11.06693 
1 1 1   13   23   12 o   70.699   3.3257   50.308   4.2444   50.010   5.0145   51.063   7.9703   70.495   3.5566   70.902   5.6207 -0.4065170 6.651432 
1 1 1   13   23   13 f   60.974   3.7333   38.135   4.4104   39.478   5.6417   36.025   7.0727   62.490   4.5141   59.458   5.9476 3.031944 7.466636 
1 1 1   13   23   14 o   50.990   3.8716   28.363   3.4895   31.211   4.2015   22.030   6.2652   55.641   3.7755   46.338   6.7603 9.303516 7.743151 
1 1 1   13   23   15 o   68.832   3.2741   46.663   4.1209   44.824   4.8751   51.263   7.7126   66.687   3.6552   70.978   5.4331 -4.291595 6.548217 
1 1 1   13   23   16 o   68.270   3.4041   48.429   4.0673   49.733   4.7603   44.902   7.8280   70.265   3.3874   66.275   5.9057 3.989799 6.808182 
1 1 1   13   23   17 o   47.665   3.9324   24.679   3.2927   26.676   3.9271   19.954   6.0416   51.386   3.8212   43.945   6.8740 7.440304 7.864750 
1 1 1   13   23   18 o   72.152   3.3435   53.449   4.2188   54.058   4.9152   51.745   8.2220   73.226   3.3562   71.078   5.7839 2.148346 6.687073 
1 1 1   13   23   19 o   28.042   4.6911   8.6737   2.7236   11.452   3.6148   5.0256   4.1424   33.478   5.3989   22.607   7.6731 10.87090 9.382119 
1 1 1   13   23   20 o   74.671   4.2602   57.583   5.5251   57.760   6.4059   57.070   10.918   75.441   4.2456   73.900   7.3872 1.540726 8.520308 
1 1 1   13   23   21 o   74.653   4.2242   54.630   4.1774   53.708   4.4549   61.350   12.024   72.993   3.0516   76.313   7.8781 -3.319839 8.448479 
1 1 1   13   23   22 o   44.018   2.9444   17.639   2.1700   16.151   2.4267   23.580   4.8479   40.023   3.0316   48.014   5.0484 -7.990742 5.888726 
1 1 1   13   23   23 o   53.639   2.7011   26.573   2.4233   24.658   2.7142   34.097   5.3800   49.480   2.7427   57.798   4.6541 -8.318157 5.402151 
1 1 1   13   23   24 o   31.825   4.6521   11.567   2.8764   14.981   3.7975   6.9725   4.4056   38.200   4.9706   25.449   7.8652 12.75056 9.304175 
1 1 1   13   23   25 f   73.753   3.1955   55.681   4.7106   53.432   6.5333   58.115   6.7981   72.202   4.5243   75.304   4.5138 -3.102242 6.390915 
1 1 1   13   23   26 o   83.634   3.4912   71.869   5.6595   70.981   7.1569   73.351   9.2459   83.258   4.2981   84.010   5.5029 -0.7517166 6.982490 
1 1 1   13   23   27 o   40.325   3.6857   16.794   2.9643   15.430   4.0255   18.409   4.3813   38.544   5.2220   42.106   5.2027 -3.561836 7.371418 
1 1 1   13   23   28 f   33.182   4.3737   11.945   2.7905   11.660   3.8271   12.268   4.0775   32.798   6.0625   33.567   6.3059 -0.7691422 8.747447 
1 1 1   13   23   29 o   16.767   4.7060   1.9107   2.3457   2.1315   3.4259   1.7158   3.2185   17.204   6.7802   16.330   6.5280 0.8745747 9.411984 
1 1 1   13   23   30 o   73.197   4.5395   55.601   6.6456   55.601   6.6456  ?   ?    73.197   4.5395  ?   ?       ?      ? 
1 1 1   13   23   31 o   74.708   4.5873   58.285   6.8542   58.285   6.8542  ?   ?    74.708   4.5873  ?   ?       ?      ? 
1 1 1   13   23   32 o   22.431   4.9406   5.0978   2.7138   1.6192   3.7085   9.1084   3.9819   16.765   6.8896   28.097   7.0833 -11.33155 9.881253 
1 1 1   13   23   33 f   65.231   4.0287   45.569   4.9791   44.964   6.1325   46.739   8.5295   65.356   4.6916   65.105   6.5505 0.2509003 8.057323 
1 1 1   13   23   34 o   31.493   6.1451   12.491   4.3881   6.2519   6.3147   18.317   6.1023   23.926   9.2568   39.060   8.0847 -15.13397 12.29028 
1 1 1   13   23   35 o   43.866   5.5510   22.668   4.7678   21.128   6.5316   24.426   6.9757   41.887   8.0854   45.845   7.6080 -3.958290 11.10199 
1 1 1   13   23   36 o   16.031   4.8162   1.1925   2.6631   2.5101   3.0745  -2.7666   5.3295   16.721   6.4612   15.342   7.1439 1.378309 9.632335 
1 1 1   13   23   37 f   55.774   4.5583   34.172   4.5765   32.358   5.3725   38.968   8.7373   54.649   4.9154   56.898   7.6780 -2.248856 9.116652 
1 1 1   13   23   38 o   30.240   6.0367   9.5399   3.3834   6.9206   3.8473   18.479   7.1075   23.742   7.3524   36.737   9.5766 -12.99483 12.07350 
1 1 1   13   23   39 f   27.799   6.6228   10.285   4.2724   7.6544   5.3589   14.873   7.0776   24.022   8.6774   31.575   10.007 -7.552080 13.24562 
1 1 1   13   23   40 o   18.372   5.3787   2.6593   3.1227   1.0674   3.8852   5.5641   5.2483   15.547   6.7452   21.198   8.3799 -5.651406 10.75737 
1 1 1   13   23   41 o   23.860   5.9044   8.1076   3.6387   9.8314   4.6716   5.4487   5.8020   26.711   8.0682   21.009   8.6229 5.701382 11.80888 
1 1 1   13   23   42 o   16.112   5.0867   0.2520   3.5221   3.3560   4.7422  -3.5669   5.2600   18.235   7.6637   13.990   6.6906 4.244979 10.17334 
1 1 1   13   23   43 o   21.754   5.7429   6.8035   3.2613   7.2394   3.6995   5.2836   6.9084   23.073   7.2229   20.435   8.9304 2.638266 11.48580 
1 1 1   13   24    0 f  127.985   4.1483  165.912   14.949  165.912   14.949  165.912   14.949  127.985   5.8666  127.985   5.8666 -0.000000 0.000000 
1 1 1   13   24    1 o   82.792   3.9657   69.381   6.5655   70.988   9.3094   67.790   9.2610   83.755   5.5575   81.829   5.6587 1.925819 7.931412 
1 1 1   13   24    2 o   90.055   4.0279   82.231   7.2449   85.831   10.153   78.497   10.341   92.101   5.5121   88.009   5.8748 4.092285 8.055877 
1 1 1   13   24    3 o  133.099   4.1787  179.603   11.123  182.191   15.716  177.005   15.744  134.074   5.8608  132.123   5.9580 1.951370 8.357471 
1 1 1   13   24    4 o   50.028   4.2350   25.401   4.2188   25.223   6.2522   25.550   5.7163   49.832   6.2733   50.223   5.6909 -0.3908958 8.469992 
1 1 1   13   24    5 o   35.692   5.0184   13.911   3.4062   16.257   4.4079   10.434   5.3667   40.073   5.4998   31.310   8.3958 8.763512 10.03682 
1 1 1   13   24    6 f  109.043   3.5658  122.404   7.3806  127.836   9.2198  112.714   12.315  112.670   4.0915  105.416   5.8412 7.253967 7.131615 
1 1 1   13   24    7 o   70.923   4.0775   51.073   5.7789   49.472   8.2527   52.614   8.0947   69.806   5.9112   72.041   5.6181 -2.235199 8.155094 
1 1 1   13   24    8 o  168.808   3.8313  283.988   12.353  273.107   15.215  305.026   21.156  164.450   4.6262  173.166   6.1086 -8.716232 7.662667 
1 1 1   13   24    9 o   99.933   3.4229  105.343   5.9783  110.525   7.0353   91.877   11.341  104.841   3.3552   95.025   5.9672 9.816414 6.845830 
1 1 1   13   24   10 o   95.252   3.3223   93.483   5.6101   95.590   6.6034   88.017   10.636   97.478   3.3871   93.027   5.7166 4.451706 6.644697 
1 1 1   13   24   11 o   68.965   3.3779   48.809   4.2156   49.734   5.0216   46.599   7.7582   70.276   3.5728   67.654   5.7338 2.622063 6.755780 
1 1 1   13   24   12 o  131.128   3.4997  179.043   8.0049  184.353   9.3590  164.572   15.450  135.313   3.4583  126.943   6.0855 8.369965 6.999491 
1 1 1   13   24   13 o   84.678   3.5273   73.868   5.7006   76.734   7.1556   68.887   9.4316   87.161   4.1048   82.194   5.7374 4.966255 7.054572 
1 1 1   13   24   14 o   37.587   4.6721   14.753   3.3790   14.800   4.4213   14.688   5.2396   38.065   5.8076   37.110   7.3202 0.9551430 9.344127 
1 1 1   13   24   15 o   55.513   3.0697   31.572   3.2780   32.591   4.1465   29.874   5.3525   56.826   3.6484   54.201   4.9376 2.625854 6.139325 
1 1 1   13   24   16 o   59.234   2.9578   35.400   3.4551   34.759   4.5061   36.314   5.3821   58.645   3.8419   59.824   4.4983 -1.179958 5.915624 
1 1 1   13   24   17 o   58.442   2.9470   33.706   3.3289   31.372   4.1414   37.970   5.5960   55.730   3.7156   61.153   4.5754 -5.423588 5.894029 
1 1 1   13   24   18 o   36.664   4.0648   15.014   2.6360   17.060   3.2719   11.228   4.4501   41.047   3.9855   32.282   7.0856 8.765244 8.129531 
1 1 1   13   24   19 o   84.187   3.5426   72.039   5.6650   71.285   6.9813   73.492   9.6934   83.816   4.1646   84.557   5.7319 -0.7407684 7.085105 
1 1 1   13   24   20 o   59.126   4.5946   35.848   4.2285   35.612   4.6891   36.872   9.7838   59.273   3.9555   58.979   8.2942 0.2940369 9.189137 
1 1 1   13   24   21 o   56.841   2.8415   31.957   2.9725   30.729   3.5349   34.922   5.4930   55.175   3.2033   58.507   4.6943 -3.332474 5.683092 
1 1 1   13   24   22 o   37.536   2.9722   12.699   1.9105   11.369   2.1512   17.664   4.1571   33.549   3.2060   41.523   5.0058 -7.973160 5.944438 
1 1 1   13   24   23 o   50.863   2.9677   26.958   2.5500   27.496   2.9296   25.274   5.1802   52.207   2.8057   49.520   5.2305 2.687019 5.935466 
1 1 1   13   24   24 o   34.469   4.3706   12.752   2.9010   12.414   3.9979   13.127   4.2160   34.005   6.0996   34.932   6.2613 -0.9273605 8.741245 
1 1 1   13   24   25 o   70.453   3.6108   52.689   4.8796   57.173   6.2640   45.768   7.7822   74.750   4.1900   66.156   5.8817 8.594398 7.221521 
1 1 1   13   24   26 o   85.519   3.5368   75.705   5.8790   75.636   7.4897   75.815   9.4886   85.819   4.3637   85.220   5.5671 0.5984726 7.073514 
1 1 1   13   24   27 o   45.856   3.7950   22.079   3.4521   19.140   4.9144   24.943   4.8501   42.679   5.7573   49.033   4.9458 -6.353092 7.589989 
1 1 1   13   24   28 o   22.815   6.4065   3.2669   3.3006   2.4546   3.5788   7.8904   8.5383   17.851   6.9558   27.779   10.760 -9.928087 12.81294 
1 1 1   13   24   29 o   45.450   6.2597   25.142   4.5728   26.187   5.1909   21.522   9.6625   49.955   5.1956   40.945   11.390 9.009369 12.51944 
1 1 1   13   24   30 o   40.733   5.5607   17.668   4.5301   17.668   4.5301  ?   ?    40.733   5.5607  ?   ?       ?      ? 
1 1 1   13   24   31 o   27.294   5.1328   8.5837   2.8614   7.4408   3.9288   9.8749   4.1759   25.364   7.3314   29.224   7.1854 -3.859756 10.26551 
1 1 1   13   24   32 o   16.909   5.1245  -0.1106   3.0114  -1.9591   3.7126   3.4448   5.1488   13.334   6.1106   20.484   8.2283 -7.150023 10.24910 
1 1 1   13   24   33 o   19.169   5.8672   0.4444   4.2411  -2.7502   5.6841   4.4564   6.3700   16.096   7.4495   22.243   9.0664 -6.147703 11.73432 
1 1 1   13   24   34 f   36.291   6.5333   16.504   4.7030   14.821   6.1256   18.920   7.3399   34.333   8.8629   38.249   9.6014 -3.915379 13.06668 
1 1 1   13   24   35 o   26.245   6.0877   7.7694   3.2673   6.7785   3.7305   11.032   6.7697   23.822   7.2127   28.667   9.8090 -4.844767 12.17535 
1 1 1   13   24   36 o   17.549   5.2359   1.9032   2.9310   1.7498   3.4920   2.2690   5.3918   16.183   6.6738   18.915   8.0695 -2.732395 10.47171 
1 1 1   13   24   37 o   20.648   5.4628   3.5755   2.7268   2.0473   3.1376   8.2923   5.5124   16.037   6.4310   25.259   8.8325 -9.221901 10.92566 
1 1 1   13   24   38 o   23.551   6.0050   7.0603   3.8361   9.7236   5.1417   3.7168   5.7610   26.954   8.5284   20.148   8.4563 6.806334 12.01008 
1 1 1   13   24   39 f   21.435   5.6511   4.8110   3.3193   1.8394   4.1963   9.7779   5.4252   16.671   7.1157   26.199   8.7811 -9.528297 11.30229 
1 1 1   13   24   40 f   22.463   5.7008   6.1978   3.0362   5.4300   3.6046   8.0732   5.6331   20.880   7.1575   24.046   8.8751 -3.166206 11.40162 
1 1 1   13   24   41 o   38.060   5.5102   18.560   3.8851   16.372   4.7581   22.935   6.7297   35.893   6.8734   40.228   8.6141 -4.334969 11.02032 
1 1 1   13   24   42 o   17.798   5.2814   3.1931   2.8920   3.6623   3.2119   1.1837   6.6476   17.694   6.6673   17.902   8.1928 -0.2088337 10.56288 
1 1 1   13   25    0 o   14.278   5.6889   2.8221   3.4551   2.8221   3.4551   2.8221   3.4551   14.278   8.0453   14.278   8.0453 -0.000000 0.000000 
1 1 1   13   25    1 o   66.656   3.0914   44.818   4.1171   44.805   5.6977   44.832   5.9558   66.659   4.2738   66.652   4.4678 0.6118774E-02 6.182780 
1 1 1   13   25    2 o   28.424   5.0532   8.5863   2.8723   8.9686   4.0849   8.2125   4.0394   29.042   7.0858   27.806   7.2062 1.236181 10.10633 
1 1 1   13   25    3 o   81.351   3.1048   66.747   5.0502   64.824   7.0550   68.768   7.2324   80.148   4.4013   82.554   4.3804 -2.405708 6.209595 
1 1 1   13   25    4 o   26.712   4.5311   7.5584   2.4034   8.9208   3.4332   6.2492   3.3656   29.075   6.0990   24.350   6.7027 4.725367 9.062226 
1 1 1   13   25    5 o  129.505   2.8354  169.295   7.1998  170.256   9.3225  167.875   11.334  130.065   3.5838  128.945   4.3948 1.119934 5.670744 
1 1 1   13   25    6 o  131.811   3.1306  176.021   8.2280  164.395   11.816  186.966   11.465  127.510   4.6333  136.112   4.2115 -8.601929 6.261272 
1 1 1   13   25    7 o  168.516   3.1914  287.123   10.754  293.954   15.205  280.287   15.211  170.544   4.4577  166.488   4.5683 4.056137 6.382849 
1 1 1   13   25    8 o   79.781   3.0177   64.430   4.7982   58.217   6.7793   70.666   6.7921   75.881   4.4671   83.681   4.0583 -7.800499 6.035306 
1 1 1   13   25    9 o   20.447   4.9873   3.7392   2.5849   1.6979   3.7278   5.6298   3.5875   17.599   7.0291   23.295   7.0770 -5.696495 9.974627 
1 1 1   13   25   10 o   20.465   4.8550   3.8420   2.4052   2.2912   3.2785   5.6493   3.5393   17.630   6.7088   23.300   7.0196 -5.670815 9.709942 
1 1 1   13   25   11 o   32.926   3.7185   11.026   2.4454   11.046   3.3746   11.004   3.5487   32.972   5.1174   32.880   5.3965 0.9266663E-01 7.437075 
1 1 1   13   25   12 o   95.757   2.7538   94.382   5.1311  101.936   6.7031   83.693   7.9743  100.599   3.3316   90.914   4.3856 9.684837 5.507560 
1 1 1   13   25   13 o  117.081   3.3856  141.679   6.9656  144.469   8.1547  134.148   13.396  119.708   3.4061  114.453   5.8521 5.255379 6.771145 
1 1 1   13   25   14 o   92.865   3.0068   87.610   5.5637   95.736   7.8418   79.374   7.8950   97.274   4.0308   88.457   4.4626 8.817230 6.013528 
1 1 1   13   25   15 o  108.645   2.7317  121.256   5.7503  128.134   7.4028  110.794   9.1305  112.754   3.2827  104.535   4.3672 8.219727 5.463401 
1 1 1   13   25   16 o  106.498   2.7079  113.010   5.6325  107.255   7.1496  122.424   9.1448  103.085   3.4678  109.911   4.1601 -6.826324 5.415899 
1 1 1   13   25   17 o   53.015   3.1356   28.876   3.1766   29.673   3.9805   27.479   5.2714   54.168   3.6742   51.863   5.0821 2.304939 6.271155 
1 1 1   13   25   18 o   51.505   3.4418   27.058   3.5374   26.902   4.8370   27.238   5.1864   51.378   4.7072   51.632   5.0225 -0.2532310 6.883603 
1 1 1   13   25   19 o   69.317   4.1125   48.037   4.3056   47.275   4.7219   51.794   10.488   68.394   3.4520   70.241   7.4655 -1.847092 8.224943 
1 1 1   13   25   20 o   48.057   3.3167   23.605   3.1619   23.836   4.2246   23.312   4.7675   48.390   4.3652   47.725   4.9948 0.6651649 6.633455 
1 1 1   13   25   21 o   62.042   2.8428   38.817   3.3483   38.146   4.1160   40.129   5.7572   61.410   3.3512   62.674   4.5930 -1.263321 5.685594 
1 1 1   13   25   22 o   50.162   2.8537   24.806   2.5002   23.960   2.8794   27.398   5.0407   48.699   2.9563   51.625   4.8821 -2.925568 5.707390 
1 1 1   13   25   23 f   43.097   2.8600   17.203   2.1144   15.735   2.3898   22.494   4.5365   39.443   3.0294   46.750   4.8519 -7.306705 5.720013 
1 1 1   13   25   24 o   68.865   2.4954   44.092   3.0381   39.924   3.4823   57.375   6.2166   62.858   2.7700   74.872   4.1515 -12.01444 4.990746 
1 1 1   13   25   25 o   32.143   4.4746   11.555   2.7916   16.004   3.8952   6.8572   4.0027   39.327   4.9523   24.959   7.4540 14.36863 8.949157 
1 1 1   13   25   26 o   28.437   4.6643   8.9751   2.6290   6.9075   3.6951   11.094   3.7411   24.930   7.0794   31.944   6.0749 -7.013237 9.328562 
1 1 1   13   25   27 o   18.851   5.4877   2.1288   3.2411   3.8597   3.5899  -5.5026   7.5378   19.866   7.1095   17.835   8.3614 2.030382 10.97534 
1 1 1   13   25   28 o   50.965   6.0290   30.985   4.6672   31.950   5.2505   27.350   10.188   55.384   4.7401   46.546   11.087 8.837944 12.05803 
1 1 1   13   25   29 o   43.047   6.1025   20.192   4.2419   19.066   4.7463   24.665   9.4562   42.286   5.6122   43.808   10.838 -1.522774 12.20508 
1 1 1   13   25   30 o   58.089   4.0312   36.029   4.6313   34.865   6.0773   37.641   7.1528   57.242   5.3084   58.936   6.0683 -1.693996 8.062425 
1 1 1   13   25   31 o   39.497   5.5469   16.568   3.8767   14.243   4.5362   22.866   7.4654   35.526   6.6308   43.468   8.8941 -7.941425 11.09383 
1 1 1   13   25   32 o   29.129   6.8386   10.837   4.8523   14.220   6.7282   7.1711   7.0045   33.140   9.5990   25.118   9.7428 8.022100 13.67714 
1 1 1   13   25   33 o   35.886   5.8313   15.352   4.3465   9.2575   5.8766   22.713   6.4582   27.203   9.1391   44.569   7.2452 -17.36560 11.66261 
1 1 1   13   25   34 o   20.678   5.4906   4.5895   3.1475   5.8464   3.8810   2.1739   5.3802   22.321   7.4270   19.034   8.0886 3.287701 10.98113 
1 1 1   13   25   35 o   17.730   5.4380   0.8705   3.6822   3.2361   5.0896  -1.7275   5.3337   19.561   8.0603   15.898   7.3018 3.663059 10.87594 
1 1 1   13   25   36 o   33.057   6.0421   14.063   4.2341   8.8002   5.7670   20.217   6.2364   25.834   9.0341   40.281   8.0257 -14.44712 12.08414 
1 1 1   13   25   37 o   17.852   5.2655   1.0777   3.2810  -2.2451   4.2978   5.7194   5.0796   13.802   6.4222   21.903   8.3462 -8.101217 10.53107 
1 1 1   13   25   38 o   16.665   4.9995   1.8209   2.9582   3.2739   3.5750  -1.3346   5.2684   17.761   6.9456   15.570   7.1930 2.190932 9.999045 
1 1 1   13   25   39 o   16.091   5.0752   0.3505   3.1891  -0.3905   4.0023   1.6390   5.2778   14.483   6.5316   17.699   7.7696 -3.215581 10.15036 
1 1 1   13   25   40 o   29.170   5.6737   12.597   3.5578   14.586   4.4860   9.2238   5.8412   33.864   6.8629   24.477   9.0368 9.387203 11.34739 
1 1 1   13   25   41 o   23.120   5.3110   4.2969   3.1166  -0.4334   3.7308   15.221   5.6696   13.751   6.2449   32.488   8.5924 -18.73689 10.62208 
1 1 1   13   26    0 o   55.065   3.4347   31.216   5.2703   31.216   5.2703   31.216   5.2703   55.065   4.8574   55.065   4.8574 -0.000000 0.000000 
1 1 1   13   26    1 o   44.029   4.0888   20.472   3.3784   26.208   4.7448   14.573   4.8116   50.887   4.6621   37.171   6.7186 13.71675 8.177661 
1 1 1   13   26    2 f   40.901   3.7691   17.007   3.0781   18.194   4.3672   15.836   4.3391   42.340   5.1573   39.463   5.4978 2.877636 7.538118 
1 1 1   13   26    3 o   70.433   2.8796   50.745   3.9668   53.810   5.1952   46.461   6.1429   73.095   3.5537   67.771   4.5321 5.324257 5.759256 
1 1 1   13   26    4 o  165.168   2.9126  271.376   9.4721  253.805   12.203  298.006   15.023  158.643   3.8461  171.692   4.3750 -13.04878 5.825282 
1 1 1   13   26    5 o  116.950   2.7487  138.236   6.3253  139.489   8.2604  136.458   9.8348  117.687   3.5095  116.214   4.2313 1.472458 5.497335 
1 1 1   13   26    6 o   74.089   2.8737   54.977   4.1519   53.468   5.2796   57.422   6.7213   72.841   3.6241   75.337   4.4608 -2.496040 5.747394 
1 1 1   13   26    7 o   41.398   3.5419   17.263   2.8890   16.649   3.7462   18.163   4.5380   40.544   4.6199   42.253   5.3700 -1.708809 7.083857 
1 1 1   13   26    8 o   40.907   3.6256   16.404   2.9125   13.682   3.7229   20.697   4.6757   36.696   5.0726   45.118   5.1816 -8.422104 7.251234 
1 1 1   13   26    9 f   99.545   3.0321  100.258   6.0353   97.417   8.4666  103.193   8.6054   98.104   4.3151  100.986   4.2607 -2.881462 6.064123 
1 1 1   13   26   10 o   61.496   3.2606   38.344   4.0021   37.913   5.4737   38.839   5.8663   61.151   4.4756   61.841   4.7431 -0.6900635 6.521297 
1 1 1   13   26   11 o   24.281   4.7393   6.3748   2.4200   7.6435   3.2236   4.7366   3.6630   26.773   6.1467   21.788   7.2154 4.985224 9.478601 
1 1 1   13   26   12 o   56.648   3.1027   32.457   3.4333   32.160   4.3981   32.919   5.4935   56.400   3.8991   56.897   4.8275 -0.4971123 6.205487 
1 1 1   13   26   13 o   16.237   4.7134   0.9450   2.4914   2.0645   3.2307  -0.6976   3.9134   17.164   6.6252   15.311   6.7060 1.852945 9.426754 
1 1 1   13   26   14 o  155.496   3.8781  252.985   11.359  265.549   14.113  229.871   19.141  161.758   4.3624  149.234   6.4132 12.52377 7.756286 
1 1 1   13   26   15 o   83.276   2.7954   69.943   4.5396   68.868   5.7894   71.659   7.3149   82.563   3.5060   83.988   4.3547 -1.424362 5.590710 
1 1 1   13   26   16 o   33.135   4.3940   12.105   2.7309   13.949   3.5191   9.3140   4.3301   36.990   4.7568   29.280   7.3894 7.709648 8.788094 
1 1 1   13   26   17 o   19.493   4.8889   3.1098   2.5851   0.3077   3.7769   5.5797   3.5459   15.967   6.7810   23.019   7.0444 -7.052404 9.777818 
1 1 1   13   26   18 o   88.710   2.7581   79.151   4.7642   77.026   6.0443   82.637   7.7414   87.282   3.4625   90.139   4.2942 -2.857239 5.516262 
1 1 1   13   26   19 f   71.778   4.7483   58.200   5.4981   62.075   6.3028   45.866   11.245   78.166   4.0317   65.391   8.5983 12.77456 9.496610 
1 1 1   13   26   20 o   23.482   4.8120   5.1244   2.1830   4.0308   2.5394   8.2207   4.2730   19.596   5.9544   27.368   7.5608 -7.772430 9.623950 
1 1 1   13   26   21 o   71.996   2.7841   53.442   3.8454   55.205   4.8501   50.459   6.3099   73.817   3.2853   70.176   4.4957 3.640388 5.568187 
1 1 1   13   26   22 o   44.551   3.4110   21.493   2.7389   23.238   3.3198   17.772   4.8471   47.841   3.4696   41.261   5.8737 6.579967 6.821926 
1 1 1   13   26   23 o   18.523   3.8772   3.9853   1.4763   4.6271   1.6381   1.2099   3.4063   20.937   4.0569   16.109   6.6086 4.827536 7.754478 
1 1 1   13   26   24 o   43.567   3.0437   18.482   2.2652   17.611   2.5741   21.471   4.7689   41.682   3.0878   45.451   5.2462 -3.769508 6.087426 
1 1 1   13   26   25 o   83.985   3.9717   69.518   3.9611   68.403   4.1619   80.242   12.906   82.277   2.5292   85.694   7.5300 -3.417305 7.943448 
1 1 1   13   26   26 o   37.455   6.1576   12.919   3.5860   11.051   3.9074   22.893   9.0292   31.688   6.3894   43.222   10.528 -11.53342 12.31519 
1 1 1   13   26   27 o   26.143   6.4802   6.5826   3.5150   5.6957   3.9146   10.273   7.9851   22.782   7.4591   29.504   10.599 -6.722067 12.96044 
1 1 1   13   26   28 o   13.989   4.3732  -1.1552   2.4901   1.0811   3.6310  -3.1407   3.4213   16.084   6.7301   11.894   5.5863 4.189556 8.746493 
1 1 1   13   26   29 o   19.762   5.2027   2.8097   2.8108   0.5006   3.5387   6.7574   4.6269   15.237   6.5200   24.287   8.1093 -9.050057 10.40538 
1 1 1   13   26   30 o   46.514   6.1458   25.806   5.5653   21.844   7.8176   29.878   7.9245   41.870   9.5445   51.159   7.7451 -9.288906 12.29158 
1 1 1   13   26   31 o   17.894   5.5803  -0.5348   3.8255  -2.7800   4.8413   3.1973   6.2420   14.750   6.8452   21.038   8.8149 -6.288150 11.16064 
1 1 1   13   26   32 o   20.246   8.2928   0.0000   0.0000  ?   ?    3.2669   5.3555  ?   ?    20.246   8.2928      ?      ? 
1 1 1   13   26   33 f   24.783   5.9321   6.4179   4.1706  -0.7275   5.9973   13.110   5.8038   17.575   7.9571   31.990   8.8002 -14.41445 11.86420 
1 1 1   13   26   34 o   18.675   5.5163   2.3516   3.5255   4.0742   4.7525   0.2437   5.2572   20.184   7.9759   17.165   7.6227 3.019135 11.03267 
1 1 1   13   26   35 o   14.586   4.6769  -0.6921   2.8221   0.1940   3.3789  -2.7360   5.1319   14.262   6.2391   14.911   6.9690 -0.6489668 9.353766 
1 1 1   13   26   36 o   39.668   5.1489   17.744   3.8927   13.345   4.8541   25.672   6.5159   32.737   7.5607   46.599   6.9915 -13.86134 10.29785 
1 1 1   13   26   37 f   31.361   5.6248   11.737   3.4158   8.7288   4.1583   17.979   5.9895   25.938   7.5572   36.785   8.3331 -10.84687 11.24955 
1 1 1   13   26   38 o   17.030   5.0565   0.9879   2.7111  -0.8525   3.2039   5.6292   5.0879   12.725   5.7810   21.335   8.2978 -8.610082 10.11299 
1 1 1   13   26   39 o   26.189   6.3946   10.533   4.2446   7.3931   6.1078   13.466   5.9031   22.575   9.0035   29.802   9.0830 -7.226341 12.78922 
1 1 1   13   26   40 o   24.980   5.6345   8.9505   3.1606   9.4179   3.7829   7.8697   5.7518   26.912   6.9732   23.048   8.8524 3.863844 11.26899 
1 1 1   13   26   41 o   14.966   4.8159   0.1476   3.0809   0.0663   3.8725   0.2878   5.0853   14.175   6.4070   15.756   7.1919 -1.581417 9.631868 
1 1 1   13   27    0 o   37.187   3.5387   14.670   3.6169   14.670   3.6169   14.670   3.6169   37.187   5.0045   37.187   5.0045 -0.000000 0.000000 
1 1 1   13   27    1 f   60.793   3.0018   37.723   3.6088   40.408   4.8708   34.455   5.3732   63.274   3.8490   58.311   4.6073 4.962177 6.003551 
1 1 1   13   27    2 o   54.711   3.0702   30.559   3.3127   32.195   4.4095   28.438   5.0191   56.469   3.9044   52.953   4.7392 3.516342 6.140380 
1 1 1   13   27    3 o   28.969   4.8029   8.9642   2.6587   9.0201   3.3302   8.8659   4.4148   29.210   5.9072   28.729   7.5748 0.4803638 9.605869 
1 1 1   13   27    4 o  114.092   2.7869  131.329   6.2459  130.604   8.0959  132.395   9.8168  113.811   3.5567  114.373   4.2916 -0.5629272 5.573853 
1 1 1   13   27    5 o   31.264   4.3396   9.8403   2.6392   7.3676   3.4269   13.445   4.1375   26.257   6.5421   36.271   5.7036 -10.01407 8.679261 
1 1 1   13   27    6 o   52.588   3.4499   29.686   3.4050   34.450   4.3769   22.382   5.4191   58.409   3.7468   46.766   5.7939 11.64342 6.899787 
1 1 1   13   27    7 o   69.028   2.9058   48.582   3.9446   50.400   5.1876   46.091   6.0734   70.653   3.6712   67.403   4.5053 3.249908 5.811668 
1 1 1   13   27    8 o   67.097   2.9578   45.470   3.9040   44.931   5.0690   46.256   6.1205   66.683   3.8008   67.512   4.5330 -0.8287048 5.915566 
1 1 1   13   27    9 o   27.115   4.7293   7.7409   2.5675   6.0134   3.4546   9.8722   3.8374   23.828   6.8707   30.402   6.5005 -6.574612 9.458515 
1 1 1   13   27   10 o   99.404   3.0665  100.200   6.0898  106.199   8.6549   94.319   8.5702  102.385   4.2266   96.423   4.4440 5.962112 6.133016 
1 1 1   13   27   11 f   17.252   4.7783   1.7203   2.4774   3.1708   3.4035   0.0857   3.6130   19.051   6.9120   15.452   6.5993 3.598744 9.556533 
1 1 1   13   27   12 o   84.865   3.0517   72.947   5.1735   68.512   7.1376   77.857   7.5095   82.145   4.3445   87.586   4.2869 -5.440643 6.103478 
1 1 1   13   27   13 o   26.418   4.7530   7.6006   2.6532   10.700   3.6776   4.2364   3.8315   31.747   6.0105   21.088   7.3647 10.65899 9.506051 
1 1 1   13   27   14 o   69.531   3.7207   51.145   4.9540   56.881   6.4011   42.578   7.8228   74.831   4.2771   64.231   6.0895 10.59954 7.441461 
1 1 1   13   27   15 o   84.182   3.0297   72.048   5.0932   77.126   7.2443   67.083   7.1621   87.157   4.1559   81.208   4.4097 5.949402 6.059464 
1 1 1   13   27   16 o   49.775   3.4996   25.362   3.4800   24.555   4.9852   26.129   4.8601   48.970   5.0900   50.580   4.8043 -1.610165 6.999267 
1 1 1   13   27   17 o   80.955   2.8096   66.591   4.4142   66.753   5.6096   66.328   7.1533   81.234   3.4528   80.676   4.4333 0.5573807 5.619252 
1 1 1   13   27   18 o   35.724   6.0019   14.478   3.1979   14.781   3.4385   12.539   8.7005   38.034   4.5204   33.415   11.120 4.619068 12.00390 
1 1 1   13   27   19 o   59.072   3.3123   35.887   3.8983   36.847   5.3322   34.784   5.7136   59.999   4.4436   58.146   4.9132 1.852665 6.624578 
1 1 1   13   27   20 o   54.239   3.3795   30.125   3.6551   27.108   5.0067   33.567   5.3483   51.313   4.8786   57.166   4.6778 -5.853611 6.758907 
1 1 1   13   27   21 o   34.306   3.8304   12.414   2.3913   12.443   2.9171   12.353   4.1752   34.867   4.1831   33.745   6.4178 1.121937 7.660710 
1 1 1   13   27   22 o   41.573   3.3837   16.427   2.6447   13.988   3.1544   22.197   4.8522   36.926   4.2713   46.219   5.2491 -9.293159 6.767355 
1 1 1   13   27   23 o   21.198   6.1651   2.4947   2.0668   2.3698   2.1160   5.0884   9.6433   15.745   5.4754   26.650   11.048 -10.90545 12.33022 
1 1 1   13   27   24 o   28.805   6.2587   5.9644   1.7391   5.7068   1.7655   14.387   10.094   23.613   3.7385   33.997   11.946 -10.38435 12.51734 
1 1 1   13   27   25 o   47.992   4.8501   20.800   2.4785   19.996   2.5735   31.084   9.2043   44.398   2.8983   51.586   9.2571 -7.188923 9.700244 
1 1 1   13   27   26 o   21.037   5.1260   4.1199   2.6123   6.9540   4.2719   2.4270   3.3016   24.755   7.7640   17.320   6.6949 7.434996 10.25191 
1 1 1   13   27   27 o   14.191   4.3972  -0.4495   2.3059   0.8963   3.8186  -1.2219   2.8928   16.179   6.8421   12.202   5.5252 3.977571 8.794401 
1 1 1   13   27   28 f   17.950   4.9271   2.6864   2.5415   3.2536   3.5623   2.0983   3.6269   18.680   7.0250   17.220   6.9105 1.460440 9.854233 
1 1 1   13   27   29 f   13.359   6.0102   0.0000   0.0000  ?   ?   -1.0488   3.3686  ?   ?    13.359   6.0102      ?      ? 
1 1 1   13   27   30 f   43.605   8.0096   0.0000   0.0000  ?   ?    22.645   6.7241  ?   ?    43.605   8.0096      ?      ? 
1 1 1   13   27   31 o   40.454   9.5041   0.0000   0.0000  ?   ?    20.949   7.5675  ?   ?    40.454   9.5041      ?      ? 
1 1 1   13   27   32 o   30.129   5.8392   11.999   3.5699   13.165   4.1969   8.9486   6.7891   33.828   6.4354   26.430   9.7452 7.397532 11.67834 
1 1 1   13   27   33 f   16.267   5.1562   0.3254   2.8123   0.3995   3.1162  -0.0000   6.5290   14.055   6.0685   18.480   8.3377 -4.424941 10.31236 
1 1 1   13   27   34 o   18.983   5.3331   3.3547   2.7901   3.2307   3.2668   3.6893   5.3642   17.848   6.7243   20.117   8.2797 -2.268837 10.66625 
1 1 1   13   27   35 o   15.664   4.8083   0.9422   2.6488   1.5901   3.1141  -0.7531   5.0373   15.353   6.3120   15.975   7.2551 -0.6215096 9.616579 
1 1 1   13   27   36 o   14.594   4.6065  -0.0965   2.7529   1.4820   3.2821  -3.8418   5.0557   15.273   6.3952   13.915   6.6319 1.357619 9.213058 
1 1 1   13   27   37 o   23.301   5.5521   5.7866   2.9010   3.5261   3.4253   11.523   5.4565   17.998   6.8549   28.603   8.7356 -10.60446 11.10410 
1 1 1   13   27   38 o   18.795   5.4697   3.3072   3.2484   1.5577   4.1183   6.1880   5.2846   16.101   6.9645   21.489   8.4361 -5.388571 10.93948 
1 1 1   13   27   39 o   15.329   4.9147   0.1122   3.2024   0.0000   4.1552   0.2763   5.0259   14.703   6.6417   15.954   7.2461 -1.251240 9.829438 
1 1 1   13   27   40 o   20.321   5.7096   5.4032   3.4004   4.4911   4.3788   6.7887   5.3972   19.035   7.6122   21.608   8.5120 -2.573666 11.41921 
1 1 1   13   28    0 o   68.240   2.7131   47.252   5.2020   47.252   5.2020   47.252   5.2020   68.240   3.8369   68.240   3.8369 -0.000000 0.000000 
1 1 1   13   28    1 o   75.336   2.5657   57.298   3.8657   56.725   5.4632   57.872   5.4706   74.956   3.6443   75.716   3.6126 -0.7601700 5.131410 
1 1 1   13   28    2 o   94.906   2.5072   90.939   4.7563   87.934   6.7530   93.898   6.7002   93.332   3.6177   96.480   3.4723 -3.148598 5.014478 
1 1 1   13   28    3 o   22.913   4.9742   5.4421   2.5052   6.1645   3.5897   4.7563   3.4977   24.132   7.0184   21.693   7.0507 2.439741 9.948429 
1 1 1   13   28    4 o   90.902   2.7501   83.231   4.9256   81.789   6.4115   85.307   7.6944   90.024   3.5610   91.779   4.1918 -1.754539 5.500138 
1 1 1   13   28    5 o  113.227   2.8030  129.536   6.2533  128.894   8.1633  130.448   9.7281  112.996   3.6122  113.457   4.2871 -0.4613190 5.606014 
1 1 1   13   28    6 o   36.169   4.0333   13.084   2.7735   9.5017   3.5907   18.382   4.3669   29.876   6.2153   42.463   5.1420 -12.58734 8.066590 
1 1 1   13   28    7 o   57.583   3.1148   33.202   3.5203   31.469   4.5119   35.898   5.6282   55.752   4.0463   59.413   4.7365 -3.660378 6.229563 
1 1 1   13   28    8 o   96.935   2.7459   94.687   5.2408   92.892   6.8082   97.297   8.2104   95.906   3.5494   97.964   4.1905 -2.058311 5.491702 
1 1 1   13   28    9 o   49.026   3.2422   25.035   3.0964   28.213   4.1269   20.941   4.6839   52.786   3.9091   45.266   5.1737 7.519711 6.484466 
1 1 1   13   28   10 o   94.085   2.7806   89.242   5.1603   87.118   6.7257   92.281   8.0459   92.822   3.6229   95.347   4.2193 -2.524330 5.561256 
1 1 1   13   28   11 o   25.630   4.7200   6.5196   2.5115   3.8695   3.2362   10.533   3.9825   19.929   6.7821   31.330   6.5664 -11.40043 9.440040 
1 1 1   13   28   12 o   77.973   3.0918   61.730   4.8183   59.323   6.6696   64.357   6.9683   76.388   4.3656   79.559   4.3793 -3.170952 6.183632 
1 1 1   13   28   13 o  101.613   3.0697  104.978   6.2376  103.012   8.7450  107.015   8.8995  100.643   4.3446  102.582   4.3377 -1.939140 6.139318 
1 1 1   13   28   14 f   66.181   3.6848   45.413   4.6962   46.933   5.9559   42.914   7.6356   67.901   4.3857   64.461   5.9226 3.439529 7.369680 
1 1 1   13   28   15 o   28.603   5.7061   8.7976   4.7083   16.555   5.6124  -9.6334   8.6507   39.082   7.4479   18.124   8.6467 20.95851 11.41210 
1 1 1   13   28   16 o   28.809   4.7982   8.9039   2.7723   6.0115   3.7712   12.305   4.0894   23.728   7.2655   33.891   6.2691 -10.16305 9.596307 
1 1 1   13   28   17 o   51.941   4.7073   24.936   3.5809   23.448   3.8650   33.952   9.5160   47.964   4.0290   55.918   8.5088 -7.954193 9.414550 
1 1 1   13   28   18 f   71.411   3.1324   52.059   4.4626   49.937   6.0580   54.578   6.5987   69.860   4.3358   72.962   4.5220 -3.102020 6.264814 
1 1 1   13   28   19 o   43.178   3.4413   19.428   2.8212   19.929   3.5107   18.514   4.7400   44.189   3.9724   42.166   5.6206 2.022766 6.882640 
1 1 1   13   28   20 o   59.585   3.1487   36.509   3.5938   36.540   4.4864   36.452   6.0036   59.858   3.7475   59.313   5.0610 0.5452576 6.297410 
1 1 1   13   28   21 o   21.164   5.6693   3.9918   2.3359   4.2945   2.4354   0.5128   8.2569   19.998   5.7696   22.330   9.7609 -2.331907 11.33859 
1 1 1   13   28   22 o   40.799   5.8228   18.729   3.2216   18.742   3.4598   18.647   8.8366   42.734   4.0480   38.864   10.919 3.870132 11.64559 
1 1 1   13   28   23 f   51.237   6.2869   29.522   4.8411   29.214   5.3691   30.862   11.195   52.909   5.0739   49.565   11.505 3.344284 12.57379 
1 1 1   13   28   24 o   29.070   3.7635   8.2871   1.8083   7.6754   2.0405   10.526   3.9034   27.364   3.7284   30.775   6.5387 -3.410961 7.527002 
1 1 1   13   28   25 o   47.805   4.2364   27.820   2.9334   30.101   3.3160   19.614   6.2903   54.350   3.0506   41.260   7.9046 13.08999 8.472801 
1 1 1   13   28   26 o   27.827   3.8341   6.6186   1.5555   5.8495   1.6740   11.484   4.2106   23.863   3.5074   31.791   6.8191 -7.927790 7.668285 
1 1 1   13   28   27 o   41.149   5.7692   0.0000   0.0000  ?   ?    18.220   4.7479  ?   ?    41.149   5.7692      ?      ? 
1 1 1   13   28   28 o   29.260   8.1453   0.0000   0.0000  ?   ?    10.320   4.9394  ?   ?    29.260   8.1453      ?      ? 
1 1 1   13   28   29 o   41.816   5.5244   21.271   4.3981   15.258   6.4959   26.360   5.9762   34.665   9.2106   48.967   6.1024 -14.30193 11.04871 
1 1 1   13   28   30 o   26.945   5.6052   8.6985   3.2646   6.8362   4.4718   10.824   4.7771   24.021   7.9723   29.869   7.8815 -5.847229 11.21047 
1 1 1   13   28   31 o   52.706   4.1578   29.181   4.1620   26.016   5.0442   35.932   7.3668   49.053   5.1416   56.360   6.5355 -7.307518 8.315602 
1 1 1   13   28   32 o   33.705   5.8288   13.590   3.7820   11.300   4.6952   17.820   6.3820   30.182   7.7413   37.228   8.7162 -7.046650 11.65762 
1 1 1   13   28   33 o   33.958   5.1050   11.797   3.6585   4.3367   4.5064   26.220   6.2660   20.200   7.8189   47.716   6.5659 -27.51641 10.21007 
1 1 1   13   28   34 o   26.963   5.9363   9.3514   3.4410   8.9185   4.2604   10.164   5.8360   26.606   7.6164   27.319   9.1075 -0.7132111 11.87251 
1 1 1   13   28   35 o   17.168   5.3092   1.5810   3.1422   1.7695   3.6269   1.0138   6.2913   16.062   6.7240   18.275   8.2183 -2.213545 10.61850 
1 1 1   13   28   36 o   20.141   5.4672   4.7146   3.4502   7.1776   4.0722  -1.5510   6.4950   23.455   7.6069   16.826   7.8548 6.629274 10.93447 
1 1 1   13   28   37 o   56.208   4.4755   36.143   4.7410   32.746   5.7270   43.540   8.4514   53.543   5.3480   58.873   7.1777 -5.329926 8.951008 
1 1 1   13   28   38 o   17.932   5.4426   1.9497   3.0968   0.3953   3.5889   6.4807   6.1273   14.252   6.3174   21.613   8.8644 -7.361082 10.88517 
1 1 1   13   28   39 o   16.257   7.3236   0.9062   5.0179   0.9062   5.0179  ?   ?    16.257   7.3236  ?   ?       ?      ? 
1 1 1   13   29    0 o   20.389   7.5657   6.3954   5.6969   6.3954   5.6969   6.3954   5.6969   20.389   10.699   20.389   10.699 -0.000000 0.000000 
1 1 1   13   29    1 o   25.315   4.8134   6.9919   2.5481   4.9786   3.8127   8.6169   3.4254   22.240   7.3613   28.390   6.2038 -6.149292 9.626866 
1 1 1   13   29    2 o  122.213   2.7703  150.675   6.6800  147.963   8.7236  154.518   10.386  121.004   3.6047  123.422   4.2076 -2.417946 5.540516 
1 1 1   13   29    3 o  103.273   2.7704  109.094   5.6220  114.801   7.4163  101.383   8.6204  106.618   3.4780   99.929   4.3133 6.688530 5.540828 
1 1 1   13   29    4 o   56.357   2.9385   32.088   3.2814   26.464   4.4917   38.524   4.8052   51.034   4.4007   61.679   3.8953 -10.64568 5.877059 
1 1 1   13   29    5 f   18.901   4.8046   3.1348   2.3370   2.3183   3.2596   3.9985   3.3524   17.539   6.6850   20.262   6.9027 -2.722429 9.609245 
1 1 1   13   29    6 o   43.638   3.6086   19.925   3.0645   22.265   4.0632   16.838   4.6668   46.812   4.3399   40.464   5.7666 6.347530 7.217257 
1 1 1   13   29    7 o   15.243   4.5071  -0.0334   2.3820  -1.8618   3.2127   2.1984   3.5496   12.667   5.7639   17.819   6.9307 -5.151305 9.014258 
1 1 1   13   29    8 o   85.276   2.8837   73.659   4.8235   73.207   6.2332   74.334   7.6154   85.067   3.6637   85.484   4.4542 -0.4174271 5.767390 
1 1 1   13   29    9 o   86.516   2.8628   77.165   4.8002   81.611   6.1857   70.436   7.6107   89.871   3.4415   83.162   4.5758 6.708687 5.725550 
1 1 1   13   29   10 o  101.617   2.7471  103.965   5.5014  100.704   7.1439  108.716   8.6237   99.776   3.5800  103.459   4.1677 -3.683151 5.494184 
1 1 1   13   29   11 o   87.172   2.8587   77.732   4.8613   80.014   6.2775   74.315   7.6834   88.937   3.5292   85.407   4.4981 3.530045 5.717322 
1 1 1   13   29   12 o   52.214   3.2122   27.557   3.3268   25.994   4.3843   29.679   5.1078   50.529   4.3384   53.900   4.7383 -3.370262 6.424375 
1 1 1   13   29   13 o   30.920   6.7120   9.6362   3.8825   9.0123   4.3329   12.178   8.7451   28.685   7.4771   33.154   11.149 -4.468777 13.42390 
1 1 1   13   29   14 o   54.788   3.7575   29.904   4.0373   25.760   5.1302   36.647   6.5436   50.030   5.1271   59.547   5.4944 -9.517567 7.515060 
1 1 1   13   29   15 o   56.457   4.7348   34.513   5.1764   27.759   7.7859   39.863   6.9298   50.930   7.6437   61.984   5.5900 -11.05416 9.469659 
1 1 1   13   29   16 o   61.386   3.0949   39.145   3.6708   41.048   4.6980   36.162   5.8816   63.534   3.6973   59.239   4.9643 4.295322 6.189843 
1 1 1   13   29   17 o   19.871   5.5994   2.7644   3.3541   4.8671   3.6638  -8.1182   8.3350   21.683   7.2162   18.059   8.5638 3.623844 11.19876 
1 1 1   13   29   18 o   68.501   4.4206   49.304   4.5478   49.220   5.0043   49.703   10.898   69.527   3.5989   67.476   8.0755 2.050949 8.841113 
1 1 1   13   29   19 o   73.968   4.2107   55.210   4.7190   54.019   5.1779   61.050   11.466   72.847   3.5539   75.089   7.6347 -2.241783 8.421373 
1 1 1   13   29   20 o   37.457   5.6590   11.038   2.7958   9.6756   2.9446   23.509   8.9075   30.565   4.8170   44.349   10.242 -13.78339 11.31804 
1 1 1   13   29   21 o   27.043   6.1283   6.9536   2.5541   6.7082   2.6746   9.4952   8.6076   24.817   5.5316   29.270   10.937 -4.453838 12.25654 
1 1 1   13   29   22 f   26.111   4.7073   7.1801   2.5260   4.5277   3.2924   10.976   3.9385   20.694   6.8407   31.528   6.4685 -10.83357 9.414670 
1 1 1   13   29   23 o   15.207   4.5271   0.7079   2.3276   0.4012   3.0932   1.1082   3.5342   14.388   6.1243   16.026   6.6686 -1.637794 9.054175 
1 1 1   13   29   24 o   45.910   5.8444   27.568   4.7008   15.789   7.9334   33.941   5.8355   35.128   10.495   56.691   5.1467 -21.56321 11.68878 
1 1 1   13   29   25 o   46.314   4.5614   25.546   3.2325   27.209   3.6952   20.124   6.6711   51.417   3.5934   41.211   8.3852 10.20584 9.122719 
1 1 1   13   29   26 o   27.829   4.3436   6.2675   1.6800   5.4203   1.7850   12.837   4.9709   22.528   4.1145   33.130   7.6510 -10.60149 8.687134 
1 1 1   13   29   27 o   33.839   8.9102   14.282   6.1138   14.282   6.1138  ?   ?    33.839   8.9102  ?   ?       ?      ? 
1 1 1   13   29   28 o   54.537   3.5423   31.614   3.8566   29.659   5.2679   33.871   5.6613   52.737   4.9945   56.336   5.0246 -3.599136 7.084610 
1 1 1   13   29   29 o   15.917   4.9302   0.1742   2.9016  -0.2486   3.6621   0.8872   4.7558   14.549   6.4238   17.286   7.4807 -2.737316 9.860350 
1 1 1   13   29   30 f   16.768   4.9367   0.4275   2.6367  -1.4636   3.1594   4.7672   4.7860   12.399   5.6633   21.138   8.0877 -8.738522 9.873383 
1 1 1   13   29   31 o   57.441   4.1350   34.445   4.5937   27.236   5.6970   47.843   7.7666   49.495   5.7551   65.386   5.9390 -15.89104 8.270050 
1 1 1   13   29   32 o   29.745   5.1999   8.5067   3.1166   4.0417   3.6888   19.643   5.8258   19.327   7.1723   40.162   7.5309 -20.83457 10.39978 
1 1 1   13   29   33 o   42.243   4.5131   17.865   3.4685   12.353   4.1267   31.127   6.4015   32.221   6.6309   52.266   6.1240 -20.04445 9.026196 
1 1 1   13   29   34 o   30.296   5.7500   11.501   3.4143   9.7337   4.1858   15.016   5.9021   27.571   7.4246   33.021   8.7820 -5.450302 11.49992 
1 1 1   13   29   35 o   33.510   5.0442   11.934   3.3839   6.0293   4.0992   24.564   5.9953   21.722   7.6146   45.297   6.6177 -23.57598 10.08844 
1 1 1   13   29   36 o   29.752   5.4173   12.773   3.4457   14.889   4.1901   8.3532   6.0560   35.668   5.8738   23.836   9.1041 11.83204 10.83450 
1 1 1   13   29   37 o   23.214   5.3787   7.8370   3.0906   9.3288   3.6788   4.2586   5.6978   26.889   6.8262   19.539   8.3142 7.349800 10.75742 
1 1 1   13   29   38 o   24.432   7.4960   8.2064   4.0115   8.2064   4.0115  ?   ?    24.432   7.4960  ?   ?       ?      ? 
1 1 1   13   30    0 o   69.601   3.1526   49.451   6.1539   49.451   6.1539   49.451   6.1539   69.601   4.4584   69.601   4.4584 -0.000000 0.000000 
1 1 1   13   30    1 o   42.034   3.9656   19.164   3.0887   23.026   4.1187   14.202   4.6689   47.596   4.3267   36.471   6.6471 11.12545 7.931253 
1 1 1   13   30    2 o   26.132   4.7208   7.5695   2.5550   9.6787   3.4140   4.8843   3.8521   30.184   5.8645   22.080   7.3993 8.103992 9.441517 
1 1 1   13   30    3 o   53.273   2.9904   28.837   3.1848   28.462   4.5514   29.197   4.4581   52.920   4.3003   53.626   4.1566 -0.7065430 5.980792 
1 1 1   13   30    4 o   17.518   4.6988   2.2262   2.3119   1.1133   3.2430   3.3765   3.2968   15.859   6.4674   19.178   6.8181 -3.318920 9.397545 
1 1 1   13   30    5 o   89.475   2.5890   81.030   4.6326   82.406   6.5530   79.656   6.5500   90.243   3.6307   88.707   3.6919 1.536194 5.178078 
1 1 1   13   30    6 o   17.075   4.4590   1.2058   2.3614   4.9317   3.3052  -2.6790   3.3749   21.767   6.8297   12.383   5.7347 9.383910 8.918036 
1 1 1   13   30    7 o   24.835   4.8447   6.6377   2.5786   8.8389   3.5920   4.2972   3.7040   28.650   6.4276   21.020   7.2506 7.630293 9.689483 
1 1 1   13   30    8 o   49.027   3.4472   25.364   3.2625   29.019   4.3141   20.482   4.9864   53.456   4.0352   44.598   5.5903 8.858021 6.894493 
1 1 1   13   30    9 o   20.907   4.2746   3.8328   2.4631   8.6524   3.2774  -2.4225   3.7338   28.424   5.9564   13.390   6.1328 15.03456 8.549238 
1 1 1   13   30   10 o   62.146   3.1119   39.236   3.8186   38.436   4.9952   40.360   5.9234   61.476   4.0627   62.815   4.7150 -1.338688 6.223858 
1 1 1   13   30   11 o   21.155   4.7075   4.2541   2.5397   7.6034   3.4664   0.3723   3.7318   26.443   6.5743   15.867   6.7394 10.57614 9.414920 
1 1 1   13   30   12 o   18.808   4.6132   3.1866   2.1584   4.8382   3.2494   1.8826   2.8873   21.447   6.7791   16.170   6.2587 5.276312 9.226468 
1 1 1   13   30   13 o   29.308   4.7523   9.5701   2.7234   10.853   3.6302   7.9190   4.1190   31.809   5.9271   26.806   7.4302 5.002865 9.504665 
1 1 1   13   30   14 o   44.874   3.8205   20.861   3.3859   16.807   4.6706   25.352   4.9157   40.154   5.8158   49.593   4.9560 -9.439034 7.641060 
1 1 1   13   30   15 o   92.799   4.2728   88.215   7.9303   88.215   7.9303  ?   ?    92.799   4.2728  ?   ?       ?      ? 
1 1 1   13   30   16 o   19.507   5.9077   1.5635   3.2978   1.9644   3.6014  -0.5180   8.2064   17.372   6.9182   21.642   9.5783 -4.270554 11.81545 
1 1 1   13   30   17 o   52.662   6.5099   34.025   6.0335   39.282   7.4565   24.054   10.268   61.080   6.1038   44.244   11.500 16.83667 13.01972 
1 1 1   13   30   18 f   27.433   6.2397   8.5870   3.4180   9.1890   3.7159   5.2776   8.7123   28.857   6.5818   26.009   10.603 2.847485 12.47932 
1 1 1   13   30   19 o   16.788   4.7814   1.7005   2.4747   1.1086   3.5168   2.2810   3.4829   16.087   6.6704   17.489   6.8524 -1.402267 9.562898 
1 1 1   13   30   20 f   24.250   5.0025   6.5624   2.5642   6.7638   3.3890   6.2926   3.9217   24.653   6.6995   23.847   7.4309 0.8057137 10.00509 
1 1 1   13   30   21 o   21.040   5.3391   4.0100   2.8815   2.2522   3.7407   6.5750   4.5187   17.755   7.0570   24.325   8.0140 -6.569803 10.67829 
1 1 1   13   30   22 o   45.873   4.2442   22.779   3.6503   23.183   4.4873   21.991   6.2765   47.062   4.7675   44.684   7.0231 2.377407 8.488374 
1 1 1   13   30   23 o   79.785   3.8693   69.850   5.6268   73.412   6.8259   62.297   9.9395   84.169   4.0549   75.401   6.5911 8.768417 7.738557 
1 1 1   13   30   24 o   73.863   3.5549   56.720   5.0427   54.246   6.2571   61.305   8.5177   72.119   4.3381   75.607   5.6329 -3.488113 7.109760 
1 1 1   13   30   25 o   36.694   5.5345   15.934   3.8982   14.499   6.3268   16.813   4.9492   34.205   9.0906   39.183   6.3155 -4.978226 11.06909 
1 1 1   13   30   26 o   80.420   5.3494   68.504   4.4318   67.505   4.6027   81.209   16.413   81.298   2.8308   79.543   10.317 1.755630 10.69871 
1 1 1   13   30   27 o   22.971   4.6845   4.8658   1.4508   4.6387   1.5113   7.5351   5.1809   20.855   3.7607   25.086   8.5811 -4.231607 9.368996 
1 1 1   13   30   28 o   33.219   5.0204   12.074   3.2834   8.3256   4.1700   18.188   5.3262   26.280   7.5392   40.158   6.6317 -13.87773 10.04087 
1 1 1   13   30   29 o   22.243   5.0669   4.7401   3.1105  -0.9069   4.3687   10.546   4.4298   15.075   6.8098   29.412   7.5048 -14.33723 10.13387 
1 1 1   13   30   30 o   35.100   4.7681   13.278   3.2241   7.6740   4.0557   22.902   5.3146   24.945   7.5140   45.256   5.8717 -20.31038 9.536105 
1 1 1   13   30   31 o   26.560   5.2753   9.0369   3.0695   11.380   4.0491   5.8708   4.7064   30.918   6.7354   22.203   8.1210 8.715385 10.55064 
1 1 1   13   30   32 o   55.639   4.2273   32.705   4.5380   25.309   5.6177   46.593   7.6985   47.252   5.9444   64.026   6.0120 -16.77393 8.454617 
1 1 1   13   30   33 o   34.713   5.3447   14.703   3.3841   13.563   4.0558   17.317   6.1396   33.775   6.2387   35.651   8.6799 -1.876030 10.68933 
1 1 1   13   30   34 o   39.247   5.2554   19.764   3.6930   20.620   4.4790   17.946   6.5265   42.867   5.2242   35.626   9.1206 7.241405 10.51085 
1 1 1   13   30   35 o   21.461   5.5996   5.6630   2.9855   4.7407   3.5877   7.7396   5.3835   19.601   7.0981   23.320   8.6624 -3.719234 11.19915 
1 1 1   13   30   36 o   15.683   4.9162   0.7602   2.8262  -0.0590   3.3876   2.6363   5.1264   13.524   6.0576   17.842   7.7447 -4.318391 9.832344 
1 1 1   13   30   37 o   16.853   6.9834   2.7214   3.8505   2.7214   3.8505  ?   ?    16.853   6.9834  ?   ?       ?      ? 
1 1 1   13   31    0 o   9.5239   4.5124  -0.8647   3.2732  -0.8647   3.2732  -0.8647   3.2732   9.5239   6.3816   9.5239   6.3816 -0.000000 0.000000 
1 1 1   13   31    1 o   91.433   2.8230   85.173   5.0917   83.138   7.8223   86.668   6.7072   90.360   4.3284   92.506   3.6253 -2.145752 5.646001 
1 1 1   13   31    2 o   32.171   4.3617   10.727   2.7195   6.8994   3.6196   15.688   4.1209   25.261   6.9499   39.080   5.2724 -13.81882 8.723478 
1 1 1   13   31    3 o   16.599   4.5286   1.6038   2.2458  -0.3127   3.1985   3.4674   3.1539   14.082   6.1151   19.116   6.6813 -5.034327 9.057281 
1 1 1   13   31    4 o   12.472   3.9505  -1.6850   2.0709   0.1934   3.1256  -3.1548   2.7649   14.473   6.1582   10.471   4.9499 4.001884 7.900979 
1 1 1   13   31    5 o   82.373   2.7164   68.828   4.4732   66.646   6.2201   71.164   6.4376   81.023   3.8385   83.722   3.8446 -2.699280 5.432778 
1 1 1   13   31    6 o   14.700   4.4314   0.1518   2.3035   0.7527   3.1552  -0.5339   3.3707   15.185   6.3087   14.215   6.2249 0.9705629 8.862803 
1 1 1   13   31    7 o   64.438   2.8808   42.279   3.7112   40.682   5.1992   43.938   5.2992   63.187   4.1142   65.690   4.0335 -2.503433 5.761538 
1 1 1   13   31    8 o   45.828   3.2294   21.433   2.9541   20.145   4.0285   22.932   4.3448   44.350   4.5417   47.306   4.5922 -2.956776 6.458734 
1 1 1   13   31    9 o   60.166   3.6853   37.550   4.0710   37.813   4.8905   36.954   7.3468   60.901   4.0152   59.431   6.1809 1.470169 7.370581 
1 1 1   13   31   10 o  115.021   3.2386  136.069   7.4273  142.018   10.268  129.540   10.757  117.802   4.3581  112.241   4.7918 5.561401 6.477239 
1 1 1   13   31   11 o   65.571   4.7456   43.037   5.5468   40.311   6.4328   50.939   10.952   62.459   5.1496   68.683   7.9728 -6.223690 9.491275 
1 1 1   13   31   12 o   83.039   5.0527   73.524   8.2873   73.139   10.905   74.049   12.751   83.198   6.5535   82.879   7.6922 0.3184052 10.10538 
1 1 1   13   31   13 o   65.783   5.3097   45.281   6.8285   40.404   8.6269   53.464   11.174   61.489   7.0150   70.078   7.9725 -8.589165 10.61936 
1 1 1   13   31   14 o   62.163   4.9549   39.198   5.4360   36.894   6.2775   46.106   10.869   59.580   5.2682   64.746   8.3936 -5.166225 9.909899 
1 1 1   13   31   15 o   20.498   7.6943   3.7232   4.2695   3.7232   4.2695  ?   ?    20.498   7.6943  ?   ?       ?      ? 
1 1 1   13   31   16 o   47.009   5.1510   0.0000   0.0000  ?   ?    23.016   4.8428  ?   ?    47.009   5.1510      ?      ? 
1 1 1   13   31   17 o   44.936   4.5210   22.789   3.7208   26.294   4.8215   17.628   5.8506   50.312   4.7916   39.561   7.6681 10.75187 9.042085 
1 1 1   13   31   18 o   22.273   5.8020   4.2882   2.7629   3.8995   3.0348   6.1701   6.6774   19.456   6.5676   25.090   9.5666 -5.634150 11.60408 
1 1 1   13   31   19 o   15.001   4.4825   0.2769   2.4438   2.1657   3.0063  -3.4025   4.1960   16.571   6.3921   13.430   6.2859 3.140887 8.964993 
1 1 1   13   31   20 o   16.755   5.0075   0.9919   2.8631   0.9805   3.7751   1.0075   4.3930   16.251   6.8343   17.260   7.3207 -1.008291 10.01501 
1 1 1   13   31   21 o   42.322   4.8727   21.204   3.7308   25.113   4.7993   15.233   5.9307   48.853   4.9120   35.791   8.4170 13.06203 9.745423 
1 1 1   13   31   22 o   16.568   4.8389   1.3183   2.6107   0.3241   3.5171   2.5383   3.8961   15.012   6.4641   18.123   7.2026 -3.111026 9.677890 
1 1 1   13   31   23 o   65.735   3.2597   44.189   4.0357   42.033   4.8928   48.779   7.1378   63.761   3.8369   67.709   5.2709 -3.948799 6.519497 
1 1 1   13   31   24 o   38.081   4.7030   16.341   3.1202   16.371   3.6907   16.268   5.8423   39.368   4.6875   36.795   8.1548 2.572319 9.406002 
1 1 1   13   31   25 o   38.681   3.8545   14.828   2.7107   13.147   3.1588   19.525   5.2795   35.330   4.4705   42.032   6.2803 -6.702408 7.708974 
1 1 1   13   31   26 o   30.373   4.6242   9.5060   2.3564   8.7007   2.6532   12.513   5.1269   28.663   4.6282   32.082   8.0069 -3.418770 9.248334 
1 1 1   13   31   27 o   27.366   4.8187   8.1662   1.8211   8.0497   1.9219   9.1902   5.6988   27.877   3.4470   26.854   8.9998 1.022606 9.637355 
1 1 1   13   31   28 o   22.873   5.0687   5.6059   2.9468   1.2562   4.0742   10.378   4.2673   16.498   7.0256   29.249   7.3081 -12.75141 10.13741 
1 1 1   13   31   29 o   21.158   5.2727   4.7887   2.8620   2.5481   3.7994   7.7278   4.3515   17.474   7.0479   24.843   7.8442 -7.368893 10.54533 
1 1 1   13   31   30 o   38.631   4.6491   16.589   3.4397   12.888   4.3926   22.455   5.5306   32.816   6.9098   44.445   6.2219 -11.62904 9.298256 
1 1 1   13   31   31 f   20.038   5.1959   4.5351   2.6860   4.0823   3.4746   5.2075   4.2344   19.100   6.9786   20.977   7.7000 -1.876997 10.39184 
1 1 1   13   31   32 o   37.717   5.2406   17.132   3.7082   14.479   4.6312   21.871   6.1899   34.146   7.0222   41.289   7.7809 -7.142532 10.48113 
1 1 1   13   31   33 o   24.781   5.8187   8.3445   3.3338   8.6641   4.1173   7.7362   5.6810   25.823   7.5187   23.739   8.8824 2.083815 11.63733 
1 1 1   13   31   34 o   20.224   5.7665   4.6071   3.3113   3.6954   3.9161   6.8942   6.2025   18.237   7.2295   22.212   8.9859 -3.974506 11.53306 
1 1 1   13   31   35 o   38.650   6.3013   18.114   4.8709   18.114   4.8709  ?   ?    38.650   6.3013  ?   ?       ?      ? 
1 1 1   13   31   36 o   42.136   5.8052   21.098   4.8922   21.098   4.8922  ?   ?    42.136   5.8052  ?   ?       ?      ? 
1 1 1   13   32    0 o   97.249   3.4545   96.636   9.4512   96.636   9.4512   96.636   9.4512   97.249   4.8854   97.249   4.8854 -0.000000 0.000000 
1 1 1   13   32    1 o   24.500   6.6976   5.1657   4.5086   3.6700   8.0559   5.8478   5.4405   24.627   10.143   24.373   8.7492 0.2541618 13.39517 
1 1 1   13   32    2 o   90.468   4.2654   87.977   7.3507   75.612   11.846   95.718   9.3734   84.472   7.0120   96.464   4.8585 -11.99165 8.530755 
1 1 1   13   32    3 o   48.404   5.4825   25.683   5.0190   24.215   7.9621   26.650   6.4653   46.433   8.8910   50.374   6.4172 -3.941822 10.96493 
1 1 1   13   32    4 f   56.798   5.2929   33.102   5.4636   31.251   6.4292   37.913   10.366   54.758   5.8706   58.837   8.8088 -4.079556 10.58579 
1 1 1   13   32    5 o   46.973   4.6164   23.141   4.3261   22.084   5.8721   24.396   6.3977   45.848   6.4039   48.097   6.6508 -2.249058 9.232756 
1 1 1   13   32    6 o   51.782   4.4505   28.271   4.5794   29.781   6.2544   26.527   6.7235   53.444   5.8514   50.119   6.7074 3.324677 8.901034 
1 1 1   13   32    7 o   28.376   6.3411   8.9835   4.2172   11.742   5.5999   5.3696   6.4097   32.213   8.5484   24.539   9.3681 7.674604 12.68214 
1 1 1   13   32    8 o   72.853   4.3793   54.966   6.2297   59.384   10.100   52.254   7.9145   74.855   6.7466   70.850   5.5854 4.005745 8.758596 
1 1 1   13   32    9 o   58.565   4.4273   36.958   5.0212   45.811   6.9835   27.482   7.2247   66.439   5.2556   50.690   7.1263 15.74873 8.854680 
1 1 1   13   32   10 o   70.497   3.6994   50.912   5.1800   45.138   6.8676   58.533   7.8895   65.935   5.2079   75.058   5.2556 -9.123260 7.398870 
1 1 1   13   32   11 o   56.953   2.9978   33.251   3.4123   31.592   4.7802   34.974   4.8726   55.482   4.3079   58.423   4.1701 -2.940662 5.995643 
1 1 1   13   32   12 o  110.851   3.0480  126.147   6.7574  125.180   9.5361  127.123   9.5767  110.420   4.3181  111.283   4.3029 -0.8634644 6.095963 
1 1 1   13   32   13 o   42.136   4.0938   18.356   3.2505   17.761   3.9575   19.590   5.6983   41.431   4.7760   42.842   6.6504 -1.410889 8.187684 
1 1 1   13   32   14 o   58.208   3.8764   35.814   4.3924   36.777   5.6579   34.352   6.9685   59.543   4.7511   56.873   6.1264 2.670441 7.752781 
1 1 1   13   32   15 o   53.285   5.2973   29.742   5.6453   29.742   5.6453  ?   ?    53.285   5.2973  ?   ?       ?      ? 
1 1 1   13   32   16 o   53.323   4.9968   30.949   5.2923   26.972   7.4570   34.985   7.5123   49.584   7.5197   57.063   6.5824 -7.479710 9.993653 
1 1 1   13   32   17 o   52.494   5.2267   30.313   5.4675   30.943   8.1083   29.788   7.4039   52.802   7.6781   52.186   7.0937 0.6157341 10.45341 
1 1 1   13   32   18 o   82.771   4.3049   73.668   6.5929   73.534   11.717   73.730   7.9751   81.580   7.1814   83.962   4.7493 -2.381973 8.609777 
1 1 1   13   32   19 o   43.883   4.4286   20.858   3.7603   20.780   4.7647   20.987   6.1228   44.220   5.3875   43.546   7.0303 0.6742630 8.857254 
1 1 1   13   32   20 o   80.531   3.1299   68.643   4.8525   71.535   6.1754   63.974   7.8457   83.290   3.7071   77.771   5.0441 5.518890 6.259852 
1 1 1   13   32   21 o   28.627   5.0022   9.5633   2.7572   9.9396   3.3895   8.8272   4.7404   29.953   5.8673   27.302   8.1034 2.650888 10.00447 
1 1 1   13   32   22 o   49.021   3.6318   25.273   3.4704   24.181   4.4028   27.064   5.6393   47.941   4.5919   50.100   5.6281 -2.159046 7.263635 
1 1 1   13   32   23 o   51.991   3.5527   29.095   3.6168   30.283   4.7329   27.428   5.6073   53.654   4.4106   50.328   5.5708 3.326027 7.105479 
1 1 1   13   32   24 o   41.819   4.3242   18.647   3.4000   17.521   4.1134   21.076   6.0410   40.479   5.0808   43.159   6.9986 -2.679394 8.648433 
1 1 1   13   32   25 o   36.135   7.8978   17.309   5.2041   16.699   5.6013   21.158   14.072   37.294   7.7658   34.976   13.755 2.318157 15.79560 
1 1 1   13   32   26 o   19.224   5.3666   3.4531   3.0454   3.8641   4.0125   2.8947   4.6774   19.492   7.4206   18.956   7.7548 0.5361671 10.73320 
1 1 1   13   32   27 o   44.189   3.6434   20.171   2.7470   19.186   3.1281   23.490   5.7421   42.854   3.6497   45.523   6.3069 -2.668308 7.286775 
1 1 1   13   32   28 o   31.052   7.2471   5.1308   1.6320   4.7377   1.6439   32.063   13.606   20.856   4.0867   41.247   13.906 -20.39143 14.49420 
1 1 1   13   32   29 o   22.829   5.4087   6.4046   2.9013   6.5431   3.8462   6.2217   4.4193   23.103   7.3829   22.556   7.9064 0.5466194 10.81749 
1 1 1   13   32   30 o   15.029   4.5383   0.1441   2.6534   3.1324   3.5275  -3.7498   4.0267   17.717   6.9054   12.342   5.8907 5.375664 9.076603 
1 1 1   13   32   31 o   21.636   5.3463   5.8302   2.7981   5.1374   3.5707   6.9325   4.5041   20.399   7.1110   22.872   7.9853 -2.473267 10.69259 
1 1 1   13   32   32 o   30.324   5.4395   12.364   3.4387   15.534   4.6597   8.5740   5.0957   35.668   6.7769   24.980   8.5103 10.68753 10.87892 
1 1 1   13   32   33 o   19.406   5.6926   4.2902   3.5014   4.5206   4.2106   3.7738   6.3039   19.289   7.5390   19.523   8.5315 -0.2342110 11.38515 
1 1 1   13   32   34 o   14.122   6.4198  -0.4098   3.9649  -0.4098   3.9649  ?   ?    14.122   6.4198  ?   ?       ?      ? 
1 1 1   13   32   35 o   23.157   8.8210   8.2269   5.6725   8.2269   5.6725  ?   ?    23.157   8.8210  ?   ?       ?      ? 
1 1 1   13   33    0 o   69.828   2.7265   49.694   5.3504   49.694   5.3504   49.694   5.3504   69.828   3.8558   69.828   3.8558 -0.000000 0.000000 
1 1 1   13   33    1 o   21.227   5.0096   4.4510   2.4934   6.0137   3.8607   3.3328   3.2659   23.580   7.3780   18.873   6.7784 4.706261 10.01911 
1 1 1   13   33    2 o   61.769   3.1612   38.542   3.8682   34.455   5.0632   44.272   5.9951   57.940   4.3694   65.598   4.5696 -7.658379 6.322382 
1 1 1   13   33    3 o   34.362   4.6836   12.850   3.1220   18.754   4.5631   7.6536   4.2808   42.460   5.3734   26.264   7.6727 16.19613 9.367151 
1 1 1   13   33    4 o   41.664   4.0564   18.166   3.3773   18.082   4.8686   18.244   4.6888   41.531   5.8615   41.798   5.6089 -0.2672157 8.112735 
1 1 1   13   33    5 o   52.052   3.4532   27.920   3.5539   27.430   4.6701   28.596   5.4779   51.631   4.5226   52.473   5.2197 -0.8413811 6.906477 
1 1 1   13   33    6 o   41.628   4.7108   18.506   3.7277   18.061   4.7457   19.223   6.0234   41.549   5.7109   41.707   7.4935 -0.1577988 9.421622 
1 1 1   13   33    7 o   26.928   4.8094   8.2423   3.1022   1.1830   4.8532   13.120   4.0340   18.440   7.7516   35.416   5.6952 -16.97543 9.618865 
1 1 1   13   33    8 o   62.478   3.6859   40.548   4.6053   39.888   6.4617   41.229   6.5653   61.961   5.2144   62.995   5.2110 -1.034409 7.371824 
1 1 1   13   33    9 o   42.839   4.7343   20.378   3.7659   13.222   5.3214   27.559   5.3301   34.199   7.9280   51.479   5.1770 -17.28009 9.468667 
1 1 1   13   33   10 o   56.359   3.8590   33.272   4.3481   32.320   6.1608   34.217   6.1374   55.513   5.5491   57.205   5.3644 -1.692852 7.718065 
1 1 1   13   33   11 o   23.738   6.2308   5.1146   3.8807   7.8960   6.3065   3.4196   4.9231   26.789   9.4395   20.686   8.1356 6.102911 12.46160 
1 1 1   13   33   12 o   32.869   5.3869   12.255   3.4749   12.953   4.9809   11.592   4.8502   33.827   7.5550   31.911   7.6809 1.916458 10.77374 
1 1 1   13   33   13 o   30.795   5.3675   10.699   3.2936   9.0650   4.4968   12.591   4.8377   28.204   7.7406   33.386   7.4380 -5.181721 10.73505 
1 1 1   13   33   14 o   38.203   5.3104   16.676   3.8108   17.670   4.7935   14.970   6.2821   40.788   5.8761   35.618   8.8473 5.169495 10.62089 
1 1 1   13   33   15 o   98.022   2.9452   98.687   5.7316  104.630   8.7416   94.206   7.5910  100.447   4.3514   95.598   3.9703 4.848785 5.890471 
1 1 1   13   33   16 o   35.080   4.8222   13.321   3.1863   11.520   4.0156   16.384   5.2355   32.106   6.4807   38.053   7.1425 -5.947186 9.644406 
1 1 1   13   33   17 o   48.238   3.7196   24.807   3.5579   21.418   5.0541   28.137   5.0096   44.743   5.6478   51.733   4.8418 -6.989300 7.439137 
1 1 1   13   33   18 o   60.403   3.7497   39.014   4.3735   37.963   7.1001   39.656   5.5518   59.242   5.9924   61.565   4.5089 -2.323322 7.499311 
1 1 1   13   33   19 o   49.988   4.3524   27.592   4.0909   25.607   6.9019   28.667   5.0793   47.833   7.2146   52.143   4.8705 -4.310448 8.704780 
1 1 1   13   33   20 o   20.987   5.2376   4.7006   2.7175   4.5073   3.5554   4.9721   4.2142   20.458   7.0992   21.516   7.7027 -1.057333 10.47523 
1 1 1   13   33   21 o   61.703   3.4942   41.441   4.1584   44.955   5.3898   36.273   6.5365   65.589   4.1087   57.816   5.6529 7.773190 6.988312 
1 1 1   13   33   22 o   17.340   4.6541   2.2621   2.4453   4.6973   3.2952  -0.7223   3.6479   20.545   6.8435   14.134   6.3096 6.411817 9.308293 
1 1 1   13   33   23 f   14.027   4.3628  -0.2951   2.3350  -0.9473   3.0380   0.6463   3.6499   12.653   5.6994   15.401   6.6069 -2.747578 8.725538 
1 1 1   13   33   24 o   82.529   3.0783   70.804   4.8616   67.852   6.0082   76.402   8.2739   80.686   3.7232   84.372   4.9033 -3.686302 6.156653 
1 1 1   13   33   25 o   20.150   4.9596   4.7951   2.4659   5.8201   2.7640   0.7976   5.4585   22.420   6.0312   17.879   7.8749 4.541000 9.919191 
1 1 1   13   33   26 o   65.176   3.1615   41.651   3.8626   35.295   4.5937   56.987   7.1358   57.848   3.9705   72.503   4.9210 -14.65530 6.323081 
1 1 1   13   33   27 o   18.495   5.9786   1.2707   3.6937   2.4803   3.8363 -14.1054   13.678   17.416   7.0583   19.574   9.6517 -2.158060 11.95723 
1 1 1   13   33   28 o   18.843   4.3208   4.2330   1.6075   4.5980   1.7072   1.3810   4.7725   20.405   4.3162   17.281   7.4864 3.124075 8.641513 
1 1 1   13   33   29 o   36.216   3.1379   13.661   2.2729   13.661   2.2729  ?   ?    36.216   3.1379  ?   ?       ?      ? 
1 1 1   13   33   30 o   23.360   5.5454   7.2547   3.0611   7.5445   4.0977   6.8887   4.6044   23.950   7.6171   22.770   8.0614 1.180634 11.09082 
1 1 1   13   33   31 o   28.314   5.1885   10.748   3.1601   14.203   4.2621   6.5294   4.7095   34.294   6.4510   22.334   8.1281 11.96055 10.37693 
1 1 1   13   33   32 o   15.960   7.2841   0.0000   5.2154   0.0000   5.2154  ?   ?    15.960   7.2841  ?   ?       ?      ? 
1 1 1   13   33   33 o   22.406   8.9317   7.2766   6.0081   7.2766   6.0081  ?   ?    22.406   8.9317  ?   ?       ?      ? 
1 1 1   13   33   34 o   21.347   4.8503   1.9082   2.9900  -4.3675   3.6690   14.318   5.1594   10.990   5.3298   31.703   8.1051 -20.71314 9.700501 
1 1 1   13   34    0 o   11.421   5.2681   0.1298   4.0111   0.1298   4.0111   0.1298   4.0111   11.421   7.4502   11.421   7.4502 -0.000000 0.000000 
1 1 1   13   34    1 o   58.040   3.6805   35.072   4.2705   35.562   5.9812   34.563   6.0994   58.494   5.1127   57.587   5.2958 0.9065170 7.361069 
1 1 1   13   34    2 o   57.791   3.7864   34.955   4.3356   40.769   6.1933   29.368   6.0715   62.699   4.9390   52.883   5.7405 9.815304 7.572736 
1 1 1   13   34    3 o   40.497   4.5207   17.439   3.6607   17.831   5.1753   17.046   5.1787   40.982   6.3140   40.012   6.4714 0.9702339 9.041353 
1 1 1   13   34    4 o   49.078   3.7248   24.808   3.5650   26.661   5.7960   23.681   4.5214   50.331   5.7578   47.825   4.7270 2.506264 7.449633 
1 1 1   13   34    5 o   94.371   3.7260   95.037   6.2795   88.357   11.654   97.770   7.4543   91.013   6.4022   97.729   3.8137 -6.715965 7.452016 
1 1 1   13   34    6 o   25.615   5.9801   7.0181   3.3820   8.1840   5.9940   6.4735   4.0964   27.044   9.2300   24.187   7.6062 2.857130 11.96025 
1 1 1   13   34    7 o   34.588   5.0071   13.327   3.3315   13.592   5.0128   13.118   4.4586   34.723   7.4337   34.453   6.7100 0.2700195 10.01420 
1 1 1   13   34    8 o   18.083   5.1684   1.7776   2.9812  -0.1934   4.3160   3.5760   4.1228   16.164   7.0615   20.001   7.5489 -3.837376 10.33687 
1 1 1   13   34    9 o   31.973   5.0529   11.167   3.1193   9.4579   4.0434   13.680   4.9023   29.021   7.0304   34.925   7.2596 -5.903585 10.10589 
1 1 1   13   34   10 o   58.731   3.5561   36.167   4.1560   33.743   6.0404   38.346   5.7271   56.703   5.3263   60.758   4.7131 -4.055069 7.112156 
1 1 1   13   34   11 o   48.765   3.5226   25.123   3.3926   27.245   4.5950   22.580   5.0302   51.256   4.4824   46.274   5.4352 4.981762 7.045130 
1 1 1   13   34   12 o   40.051   4.1575   17.784   3.1108   12.747   4.4799   22.474   4.3229   33.675   6.8895   46.427   4.6556 -12.75230 8.315013 
1 1 1   13   34   13 o   72.978   3.6986   57.762   5.0244   60.971   6.2010   51.627   8.5733   76.800   4.0371   69.156   6.1985 7.644279 7.397295 
1 1 1   13   34   14 o   49.985   3.8475   27.191   3.7409   21.895   5.5436   31.620   5.0692   44.985   6.1616   54.985   4.6096 -9.999886 7.695076 
1 1 1   13   34   15 o   30.988   4.7938   11.249   2.9590   14.222   3.9734   7.5484   4.4335   36.517   5.4406   25.459   7.8945 11.05733 9.587639 
1 1 1   13   34   16 o  104.167   2.9388  112.244   5.9807  110.259   7.6549  115.356   9.5819  103.399   3.7016  104.936   4.5656 -1.536476 5.877673 
1 1 1   13   34   17 o   24.446   5.6008   6.9013   3.1227   6.8520   4.5597   6.9449   4.2853   24.390   8.0502   24.503   7.7892 -0.1131630 11.20168 
1 1 1   13   34   18 o   44.395   3.6757   21.134   3.2392   22.027   4.3910   20.068   4.7980   45.630   4.8115   43.161   5.5582 2.469013 7.351495 
1 1 1   13   34   19 o   17.222   4.9567   2.0154   2.6349   1.7917   3.3735   2.3654   4.2196   16.318   6.6166   18.126   7.3821 -1.807491 9.913332 
1 1 1   13   34   20 o   38.182   4.9404   16.195   3.6516   20.712   5.6928   13.037   4.7598   43.072   6.6085   33.292   7.3455 9.779408 9.880746 
1 1 1   13   34   21 o   15.201   4.5693   0.6934   2.4308  -0.0891   3.3271   1.5894   3.5601   14.089   6.1771   16.314   6.7346 -2.224297 9.138509 
1 1 1   13   34   22 o   47.830   3.4182   24.609   3.2479   26.143   4.4511   22.862   4.7497   49.653   4.4822   46.007   5.1619 3.645821 6.836351 
1 1 1   13   34   23 o   28.560   5.0541   10.193   2.8582   11.347   3.5669   8.1241   4.7776   31.625   5.8595   25.494   8.2366 6.131058 10.10814 
1 1 1   13   34   24 o   18.967   4.8214   3.7842   2.6269   5.9997   3.2003  -0.7921   4.5995   22.499   6.6537   15.436   6.9795 7.062879 9.642835 
1 1 1   13   34   25 o   21.451   5.4719   5.3638   3.0813   3.6456   4.6062   6.7555   4.1454   19.483   7.8007   23.419   7.6758 -3.936197 10.94387 
1 1 1   13   34   26 o   25.972   4.5965   6.7688   2.3102   4.2899   2.7531   12.668   4.2471   19.318   6.2537   32.627   6.7383 -13.30959 9.193093 
1 1 1   13   34   27 o   25.535   5.4023   7.6685   3.0233   4.8976   3.8478   12.139   4.8876   20.392   7.3542   30.678   7.9156 -10.28677 10.80467 
1 1 1   13   34   28 o   23.408   4.7335   6.4517   2.0867   6.1383   2.3791   7.4971   4.3446   23.005   5.2796   23.811   7.8581 -0.8052883 9.466984 
1 1 1   13   34   29 o   28.391   3.9340   7.5263   1.7744   6.3944   1.9533   12.869   4.2436   24.433   3.9973   32.349   6.7770 -7.915205 7.868030 
1 1 1   13   34   30 o   15.928   5.3164  -1.5844   4.0480   0.0000   4.5636  -7.4317   8.7670   15.403   6.9590   16.454   8.0393 -1.051271 10.63285 
1 1 1   13   34   31 o   19.222   6.0646   0.5752   3.9999  -2.4760   4.5504   10.946   8.3891   13.567   6.3923   24.877   10.308 -11.31022 12.12912 
1 1 1   13   34   32 o   15.428   4.7124   1.3720   2.6548   1.0391   3.6435   1.7488   3.8762   14.938   6.5072   15.918   6.8180 -0.9798489 9.424896 
1 1 1   13   34   33 o   18.253   5.0053   3.5929   2.7688   0.9451   3.7811   6.6543   4.0657   14.799   6.5318   21.708   7.5859 -6.908330 10.01053 
1 1 1   13   35    0 o   15.231   6.0136   3.4954   3.8141   3.4954   3.8141   3.4954   3.8141   15.231   8.5045   15.231   8.5045 -0.000000 0.000000 
1 1 1   13   35    1 o   69.164   3.0379   49.343   4.2021   49.975   5.9529   48.716   5.9323   69.615   4.2756   68.713   4.3167 0.9022827 6.075764 
1 1 1   13   35    2 o   92.149   2.7843   87.220   5.1281   89.176   7.1806   85.184   7.3260   93.256   3.8500   91.041   4.0235 2.214828 5.568692 
1 1 1   13   35    3 o   27.492   5.2476   8.5405   2.9765   9.9692   4.2587   7.1760   4.1619   29.713   7.2258   25.270   7.6117 4.442869 10.49527 
1 1 1   13   35    4 o   57.672   3.3518   34.555   3.8643   33.121   5.4099   36.049   5.5218   56.426   4.7938   58.918   4.6859 -2.492203 6.703623 
1 1 1   13   35    5 o   35.386   4.6545   13.792   3.1686   13.099   4.3387   14.585   4.6383   34.440   6.5356   36.333   6.6290 -1.893288 9.309030 
1 1 1   13   35    6 o   63.941   3.6002   43.584   4.4678   39.165   6.9945   46.630   5.8067   60.748   5.7571   67.135   4.3246 -6.387527 7.200433 
1 1 1   13   35    7 o   68.606   3.4759   48.679   4.7108   52.884   7.3649   45.768   6.1285   70.908   5.1933   66.305   4.6214 4.602440 6.951839 
1 1 1   13   35    8 f   61.254   3.9457   40.381   4.7327   36.489   7.2308   43.298   6.2599   58.208   6.2112   64.299   4.8678 -6.091522 7.891381 
1 1 1   13   35    9 o   44.773   5.1355   23.016   4.3028   19.592   6.7178   25.399   5.6029   40.781   8.5141   48.765   5.7448 -7.983826 10.27098 
1 1 1   13   35   10 o   80.772   3.0756   67.838   4.9406   67.618   6.6454   68.110   7.3875   80.791   4.1128   80.753   4.5742 0.3791046E-01 6.151248 
1 1 1   13   35   11 o   22.836   5.5631   4.7416   3.3532   0.9206   4.4775   9.6212   5.0600   17.224   7.3510   28.447   8.3518 -11.22280 11.12611 
1 1 1   13   35   12 o   16.806   5.0138   1.1015   2.8739   0.7314   3.8675   1.5578   4.2945   16.051   6.8405   17.562   7.3321 -1.511715 10.02757 
1 1 1   13   35   13 o   41.196   6.2732   20.490   5.0140   21.438   7.2045   19.598   6.9824   42.184   8.8248   40.208   8.9183 1.976315 12.54645 
1 1 1   13   35   14 o   73.760   2.9225   56.557   4.3097   57.970   6.0736   55.124   6.1161   74.735   4.0635   72.785   4.2015 1.949715 5.845039 
1 1 1   13   35   15 o   24.520   5.1319   7.0552   2.8822   9.5812   3.8566   3.8596   4.3377   28.889   6.7833   20.152   7.7028 8.737106 10.26383 
1 1 1   13   35   16 o   53.766   3.4140   30.516   3.6528   26.602   4.9973   35.006   5.3527   49.969   5.0004   57.562   4.6495 -7.592331 6.828026 
1 1 1   13   35   17 o   48.594   6.6012   30.569   5.4180   26.358   10.498   32.098   6.3256   42.941   11.845   54.247   5.8304 -11.30578 13.20239 
1 1 1   13   35   18 o   32.004   4.8088   11.313   2.9517   8.7080   3.7780   15.394   4.7290   27.310   6.9083   36.697   6.6912 -9.386833 9.617533 
1 1 1   13   35   19 o   78.045   3.3514   65.023   5.1491   63.079   7.9280   66.442   6.7719   76.585   5.1759   79.506   4.2587 -2.921410 6.702770 
1 1 1   13   35   20 o   40.159   3.9344   17.461   3.1377   14.900   4.2357   20.576   4.6709   36.807   5.7539   43.511   5.3675 -6.703922 7.868754 
1 1 1   13   35   21 f   41.623   4.2428   19.402   3.4493   18.814   5.4147   19.804   4.4747   40.582   6.6713   42.664   5.2441 -2.081627 8.485675 
1 1 1   13   35   22 o   12.953   4.1156  -0.7071   2.2031  -0.6027   2.8866  -0.8527   3.4097   12.539   5.6048   13.366   6.0283 -0.8274937 8.231294 
1 1 1   13   35   23 o   20.888   4.9372   4.9531   2.4329   3.7721   3.2291   6.5038   3.7002   18.647   6.7359   23.130   7.2201 -4.483652 9.874327 
1 1 1   13   35   24 o   37.066   3.8005   14.971   2.7910   13.913   3.6601   16.441   4.3142   35.672   5.1301   38.460   5.6087 -2.787308 7.601036 
1 1 1   13   35   25 o   27.132   4.8028   8.5680   2.5283   7.3864   3.1560   10.685   4.2240   24.885   6.3256   29.379   7.2286 -4.494047 9.605536 
1 1 1   13   35   26 o   16.776   4.8089   2.4982   2.4073   2.8864   2.8512   1.5346   4.4925   16.704   6.2842   16.848   7.2808 -0.1442032 9.617762 
1 1 1   13   35   27 o   15.548   4.4634   1.9087   1.9589   1.6688   2.2791   2.5872   3.8326   14.009   5.5272   17.086   7.0098 -3.077087 8.926770 
1 1 1   13   35   28 o   16.982   5.2444   2.1854   2.0300   2.4474   2.0771  -3.3955   9.5867   15.208   5.4114   18.757   8.9851 -3.548234 10.48883 
1 1 1   13   35   29 o   20.344   5.4207   5.1272   2.3831   5.4210   2.4606   0.6869   9.5662   21.141   5.6922   19.546   9.2269 1.595057 10.84146 
1 1 1   13   35   30 o   18.510   5.3571   3.4086   2.9927   5.6485   5.2020   2.3005   3.6588   20.728   8.2937   16.293   6.7828 4.434826 10.71410 
1 1 1   13   35   31 o   21.256   5.2392   6.0636   2.7572   5.1935   3.9508   6.8898   3.8497   19.988   7.4215   22.524   7.3970 -2.536180 10.47831 
1 1 1   13   36    0 o   95.276   2.8711   92.820   7.7067   92.820   7.7067   92.820   7.7067   95.276   4.0603   95.276   4.0603 -0.000000 0.000000 
1 1 1   13   36    1 o   24.489   4.8897   6.5395   2.9263   11.315   4.0265   1.1935   4.2603   31.762   6.5620   17.215   7.2509 14.54652 9.779371 
1 1 1   13   36    2 o   22.757   5.3096   5.5271   2.9002   3.4384   4.0065   7.8265   4.2037   19.474   7.4147   26.041   7.6019 -6.567545 10.61916 
1 1 1   13   36    3 o   24.280   5.0864   6.2957   2.9841   1.9015   4.2074   10.744   4.2331   17.875   7.3408   30.686   7.0427 -12.81123 10.17282 
1 1 1   13   36    4 o   36.703   4.6128   14.932   3.2960   13.900   4.7694   15.875   4.5600   34.985   7.0639   38.422   5.9341 -3.437397 9.225644 
1 1 1   13   36    5 o   13.941   4.4268  -1.4384   2.6272   0.2907   3.7150  -3.1682   3.7158   15.373   6.6317   12.510   5.8657 2.863198 8.853557 
1 1 1   13   36    6 o   23.287   4.7111   4.1642   3.0605  -3.0760   4.1891   12.453   4.4821   13.526   6.3119   33.047   6.9957 -19.52149 9.422296 
1 1 1   13   36    7 o   22.461   5.7324   5.3866   3.3083   5.8049   4.5580   4.9209   4.8095   22.959   8.0313   21.962   8.1816 0.9970150 11.46474 
1 1 1   13   36    8 o   50.086   4.2054   27.082   4.1837   27.276   6.2920   26.928   5.6013   50.026   6.2887   50.145   5.5850 -0.1191940 8.410703 
1 1 1   13   36    9 o   44.060   4.3744   20.156   3.7581   25.808   6.2190   16.904   4.7167   48.581   6.4007   39.540   5.9644 9.040157 8.748855 
1 1 1   13   36   10 o   34.378   4.8445   13.366   3.2111   15.183   4.6938   11.768   4.4025   36.742   6.6300   32.014   7.0653 4.727314 9.688919 
1 1 1   13   36   11 o   19.267   5.2179   2.9661   2.9420   5.4037   4.2247   0.6710   4.0993   22.195   7.7351   16.338   7.0051 5.857073 10.43571 
1 1 1   13   36   12 o   16.543   5.1013  -0.3911   3.3980   2.5930   4.2050  -6.0069   5.7686   18.473   7.4295   14.612   6.9925 3.860940 10.20263 
1 1 1   13   36   13 o   45.193   4.0689   22.745   3.5480   19.191   5.4763   25.316   4.6577   41.504   6.5973   48.881   4.7642 -7.377628 8.137747 
1 1 1   13   36   14 o   27.156   5.3666   8.8132   3.0282   8.5475   4.3835   9.0558   4.1884   26.700   7.7526   27.612   7.4229 -0.9114399 10.73320 
1 1 1   13   36   15 o   46.804   3.7574   23.561   3.5147   22.590   4.9664   24.536   4.9748   45.768   5.4257   47.840   5.1994 -2.072067 7.514776 
1 1 1   13   36   16 o   62.167   3.1694   41.207   3.8878   44.668   5.2549   37.021   5.7789   65.402   4.0174   58.932   4.9030 6.470028 6.338702 
1 1 1   13   36   17 o   31.060   5.3253   11.416   3.2212   10.674   4.1341   12.561   5.1391   30.116   6.9920   32.003   8.0342 -1.886913 10.65068 
1 1 1   13   36   18 o   51.569   4.1673   29.631   4.2342   30.954   5.6329   27.912   6.4200   53.398   5.2745   49.741   6.4534 3.656979 8.334685 
1 1 1   13   36   19 o   40.194   3.9318   17.603   3.1234   16.702   4.0776   18.882   4.8587   39.189   5.2025   41.199   5.8966 -2.009773 7.863564 
1 1 1   13   36   20 o   31.146   5.6740   12.237   3.5209   12.339   4.5527   12.086   5.5537   31.885   7.2941   30.407   8.6932 1.478399 11.34796 
1 1 1   13   36   21 o   37.530   4.1525   15.562   3.0765   14.406   3.9905   17.256   4.8307   36.065   5.5324   38.995   6.1939 -2.930332 8.304949 
1 1 1   13   36   22 o   49.684   6.0524   33.868   5.3711   19.897   8.3816   43.603   6.9963   36.697   10.741   62.670   5.5818 -25.97297 12.10489 
1 1 1   13   36   23 o   17.404   4.9642   2.6191   2.6551   2.6179   3.9568   2.6201   3.5810   17.595   7.1543   17.213   6.8838 0.3816547 9.928338 
1 1 1   13   36   24 o   20.213   5.0826   4.8284   2.5867   4.1678   3.5412   5.5841   3.7874   19.130   7.0397   21.296   7.3332 -2.166927 10.16527 
1 1 1   13   36   25 o   17.407   5.1576   2.8049   2.5843   3.7208   2.6903  -8.1361   9.2985   17.922   6.1796   16.892   8.2593 1.029802 10.31518 
1 1 1   13   36   26 o   39.626   6.3099   23.306   3.8236   24.014   4.1386   19.181   9.9925   47.038   4.3992   32.213   11.828 14.82460 12.61981 
1 1 1   13   36   27 o   52.763   5.6987   30.285   3.6875   28.412   3.9053   45.694   11.200   51.507   3.7910   54.019   10.748 -2.512489 11.39731 
1 1 1   13   36   28 o   15.277   4.5655   1.5766   1.8389   1.3665   1.9959   2.7561   4.7292   12.921   5.1489   17.632   7.5409 -4.710939 9.131089 
1 1 1   13   36   29 o   8.8888   3.1449  -7.7912   2.3340  -6.6299   3.2793  -8.9835   3.3227   9.2703   4.6042   8.5073   4.2852 0.7629852 6.289770 
1 1 1   13   36   30 o   16.581   5.1084   2.1328   3.0459  -0.0000   6.0503   2.8568   3.5252   16.531   7.6642   16.631   6.7561 -0.1007519 10.21690 
1 1 1   13   37    0 o   14.497   6.1010   2.8823   4.2932   2.8823   4.2932   2.8823   4.2932   14.497   8.6281   14.497   8.6281 -0.000000 0.000000 
1 1 1   13   37    1 o   32.677   5.1375   12.325   3.2739   12.848   4.6652   11.818   4.5956   33.415   7.1868   31.940   7.3433 1.475481 10.27491 
1 1 1   13   37    2 o   31.364   5.0803   11.299   3.1273   9.5469   4.3089   13.249   4.5460   28.603   7.4567   34.126   6.9020 -5.523041 10.16067 
1 1 1   13   37    3 o   17.140   5.0649   0.1965   3.0758  -2.9354   4.1208   4.1366   4.6220   13.464   6.2742   20.817   7.9528 -7.352305 10.12980 
1 1 1   13   37    4 o  108.619   2.8131  122.561   6.0886  126.551   8.3537  118.038   8.8925  110.701   3.7731  106.537   4.1735 4.164330 5.626195 
1 1 1   13   37    5 o   19.374   5.3807   3.1399   3.0491   2.5345   4.1503   3.8499   4.4944   18.415   7.3915   20.334   7.8214 -1.918753 10.76138 
1 1 1   13   37    6 f   49.688   3.9890   27.387   3.7986   31.060   4.9769   22.263   5.8792   54.405   4.5739   44.972   6.5366 9.433617 7.977940 
1 1 1   13   37    7 o   52.400   3.8997   28.832   4.0156   33.085   6.4408   26.128   5.1361   55.280   5.8256   49.519   5.1859 5.760689 7.799422 
1 1 1   13   37    8 o   36.505   4.3729   15.454   2.9707   11.341   4.5215   18.579   3.9405   31.066   7.3772   41.944   4.6973 -10.87786 8.745766 
1 1 1   13   37    9 o   19.027   5.2810   3.1922   2.9334   3.0441   4.2052   3.3325   4.0940   18.912   7.4933   19.143   7.4437 -0.2302799 10.56210 
1 1 1   13   37   10 o   21.769   5.6709   5.1012   3.4454   0.9188   6.0480   7.1107   4.1922   19.026   8.3350   24.512   7.6919 -5.486338 11.34182 
1 1 1   13   37   11 o   38.684   7.1124   21.709   5.8052   13.170   11.245   24.812   6.7783   30.728   12.229   46.639   7.2669 -15.91034 14.22477 
1 1 1   13   37   12 f   51.530   4.1488   29.780   4.1047   25.054   6.3991   33.084   5.3505   47.234   6.7739   55.827   4.7921 -8.593079 8.297541 
1 1 1   13   37   13 o   48.992   3.7576   26.076   3.6452   23.386   5.3258   28.448   4.9998   46.291   5.7525   51.694   4.8360 -5.402832 7.515193 
1 1 1   13   37   14 o   15.774   4.8794  -0.1929   3.0343  -2.7686   4.4866   1.9781   4.1192   14.070   6.5527   17.479   7.2316 -3.409024 9.758801 
1 1 1   13   37   15 o   32.308   5.9016   11.287   3.5754   8.4811   4.1961   18.725   6.8314   26.422   7.5571   38.195   9.0666 -11.77312 11.80311 
1 1 1   13   37   16 o   55.690   3.5618   33.602   3.9511   30.683   5.6265   36.441   5.5497   53.074   5.3006   58.305   4.7592 -5.230854 7.123605 
1 1 1   13   37   17 o   76.347   3.6850   63.994   5.5722   56.719   8.0744   70.610   7.6996   71.638   5.6355   81.056   4.7496 -9.417770 7.370028 
1 1 1   13   37   18 o   19.422   5.4726   3.1918   3.2470   1.1947   4.3325   5.7509   4.9043   16.697   7.1818   22.146   8.2596 -5.449238 10.94526 
1 1 1   13   37   19 o   12.707   4.1918  -2.3267   2.5937  -2.3449   3.4759  -2.3040   3.8960   12.282   5.7385   13.131   6.1119 -0.8490114 8.383634 
1 1 1   13   37   20 f   38.806   4.9686   17.946   3.6878   12.263   5.0800   24.279   5.3621   31.004   8.1029   46.607   5.7524 -15.60347 9.937100 
1 1 1   13   37   21 o   72.552   3.9286   56.055   5.4850   49.219   6.7453   69.398   9.4238   67.013   5.0328   78.092   6.0338 -11.07858 7.857203 
1 1 1   13   37   22 o   33.224   6.7128   12.494   3.5314   10.984   3.7887   22.491   9.7497   30.231   6.4558   36.217   11.772 -5.986784 13.42566 
1 1 1   13   37   23 o   12.687   6.0660  -3.8226   4.3171  -3.8226   4.3171  ?   ?    12.687   6.0660  ?   ?       ?      ? 
1 1 1   13   37   24 o   57.831   5.5584   39.247   4.5061   37.788   4.9218   46.808   11.203   59.240   4.1541   56.421   10.312 2.818592 11.11687 
1 1 1   13   37   25 o   21.988   4.8962   6.0270   2.3648   5.5725   3.0495   6.7127   3.7456   21.198   6.5421   22.777   7.2864 -1.579292 9.792393 
1 1 1   13   37   26 o   13.353   4.2207   0.0568   2.2476   0.4145   2.7847  -0.6118   3.8069   12.989   5.6732   13.718   6.2506 -0.7290516 8.441326 
1 1 1   13   37   27 o   17.382   4.7866   3.2442   2.2238   3.1596   2.5974   3.4765   4.3042   16.661   6.0389   18.104   7.4281 -1.442997 9.573109 
1 1 1   13   37   28 o   16.082   5.1063   0.6558   3.4809  -1.4281   5.1353   2.4270   4.7345   14.896   6.9656   17.268   7.4684 -2.372131 10.21259 
1 1 1   13   38    0 o   17.776   6.6138   5.2416   4.3628   5.2416   4.3628   5.2416   4.3628   17.776   9.3533   17.776   9.3533 -0.000000 0.000000 
1 1 1   13   38    1 o   76.497   3.1415   61.698   4.7969   59.018   6.8880   64.223   6.6844   74.735   4.6082   78.258   4.2707 -3.523041 6.282915 
1 1 1   13   38    2 o   28.176   5.4482   9.5184   3.1638   8.8139   4.4465   10.241   4.5025   27.082   7.7902   29.269   7.6186 -2.187126 10.89636 
1 1 1   13   38    3 o   33.762   5.5120   13.484   3.6606   10.902   4.9497   16.602   5.4386   29.940   8.0787   37.584   7.5009 -7.643587 11.02402 
1 1 1   13   38    4 o   61.224   3.6158   39.304   4.3715   35.273   5.6598   45.263   6.8822   57.563   4.9162   64.886   5.3033 -7.323235 7.231525 
1 1 1   13   38    5 o   28.359   5.1802   9.4427   2.9825   11.406   4.3512   7.7030   4.0961   31.228   7.1221   25.490   7.5242 5.737886 10.36045 
1 1 1   13   38    6 o   26.623   5.4271   7.5859   3.2531   13.553   5.1492   3.6222   4.1967   33.662   7.7955   19.583   7.5526 14.07911 10.85411 
1 1 1   13   38    7 o   24.483   5.5851   7.1358   3.1550   5.8654   4.7016   8.1766   4.2554   22.793   8.1383   26.172   7.6512 -3.378872 11.17018 
1 1 1   13   38    8 o   62.163   3.2126   40.843   3.9701   35.490   5.5482   46.460   5.6834   57.792   4.8001   66.533   4.2712 -8.740116 6.425245 
1 1 1   13   38    9 f   40.278   4.1272   17.670   3.3034   20.537   4.8379   15.167   4.5215   43.483   5.5630   37.073   6.0981 6.410038 8.254308 
1 1 1   13   38   10 o   75.179   3.8322   63.978   5.3349   70.673   6.6801   52.190   8.8643   82.137   4.0664   68.221   6.4968 13.91637 7.664495 
1 1 1   13   38   11 o   96.390   3.6762  102.071   6.9304  113.130   9.2856   88.163   10.413  103.295   4.4947   89.484   5.8184 13.81044 7.352314 
1 1 1   13   38   12 o   38.722   5.0614   16.946   3.6799   21.184   6.1165   14.542   4.6069   42.117   7.5335   35.328   6.7614 6.788853 10.12271 
1 1 1   13   38   13 o   18.415   5.9206   0.5938   3.8819  -3.8374   9.9779   1.3841   4.2138   19.994   9.4338   16.837   7.1568 3.156996 11.84124 
1 1 1   13   38   14 o   39.867   6.3172   20.638   5.1326   13.875   7.1516   27.821   7.3706   31.443   10.069   48.290   7.6316 -16.84737 12.63449 
1 1 1   13   38   15 o   31.533   5.8852   12.298   3.6672   14.876   6.0617   10.809   4.6057   33.627   8.8804   29.438   7.7253 4.188065 11.77039 
1 1 1   13   38   16 o   43.399   4.4254   21.327   3.7982   22.114   5.8464   20.753   4.9963   43.717   6.6867   43.081   5.7987 0.6354370 8.850801 
1 1 1   13   38   17 o   34.791   7.5624   16.316   4.8518   15.339   5.2823   21.589   12.270   35.199   7.7144   34.383   13.010 0.8163033 15.12487 
1 1 1   13   38   18 o   39.051   7.7568   18.889   5.8430   18.889   5.8430  ?   ?    39.051   7.7568  ?   ?       ?      ? 
1 1 1   13   38   19 o   23.625   6.6476   2.1551   3.8775  -1.0670   4.2554   17.919   9.4124   14.528   6.6167   32.722   11.532 -18.19356 13.29521 
1 1 1   13   38   20 o   35.672   6.5152   16.673   3.7180   16.127   3.9995   20.144   10.088   37.992   5.2636   33.352   11.920 4.639305 13.03039 
1 1 1   13   38   21 o   74.132   4.1133   47.792   4.7658   39.608   5.1663   94.526   12.345   60.461   4.2724   87.803   7.0302 -27.34162 8.226659 
1 1 1   13   38   22 o   38.645   3.9443   17.083   3.0243   18.371   4.1627   15.644   4.4013   40.556   5.1321   36.733   5.9909 3.822334 7.888510 
1 1 1   13   38   23 o   56.106   3.4527   34.452   3.8380   31.212   5.0249   38.988   5.9460   53.166   4.7257   59.046   5.0351 -5.879719 6.905393 
1 1 1   13   38   24 o   25.109   5.5152   8.7678   3.1837   11.303   4.4967   6.2202   4.5080   28.820   7.6659   21.398   7.9311 7.421827 11.03034 
1 1 1   13   38   25 o   27.719   4.6951   9.4045   2.9535   3.7703   3.9599   16.468   4.4339   18.236   7.2569   37.201   5.9594 -18.96486 9.390273 
1 1 1   13   38   26 o   39.845   4.6255   19.691   3.5259   24.004   5.0399   15.557   4.9345   45.348   5.5569   34.342   7.3959 11.00587 9.250900 
1 1 1   13   38   27 o   18.904   5.7299   4.1886   3.7221  -0.0000   8.5984   5.1545   4.1290   18.162   8.6530   19.647   7.5136 -1.485682 11.45983 
1 1 1   13   39    0 o   37.016   5.1924   16.015   4.8375   16.015   4.8375   16.015   4.8375   37.016   7.3431   37.016   7.3431 -0.000000 0.000000 
1 1 1   13   39    1 o   29.882   5.8343   11.124   3.6129   11.875   4.8680   10.203   5.3908   31.289   7.7980   28.474   8.6802 2.815027 11.66851 
1 1 1   13   39    2 o   57.295   3.8627   35.365   4.3454   34.189   5.6040   37.139   6.8815   56.508   4.9586   58.081   5.9240 -1.573318 7.725384 
1 1 1   13   39    3 o   25.473   5.7065   7.9621   3.2872   6.9361   4.9693   8.7603   4.3832   24.089   8.3897   26.858   7.7375 -2.768435 11.41295 
1 1 1   13   39    4 o   35.260   4.7198   14.265   3.1917   15.288   4.8071   13.458   4.2683   36.269   6.8763   34.251   6.4671 2.017883 9.439622 
1 1 1   13   39    5 o   35.571   7.3127   13.086   4.0593   25.885   11.486   11.259   4.3393   40.365   12.744   30.777   7.1752 9.588810 14.62533 
1 1 1   13   39    6 o   53.054   5.0281   35.996   4.3980   22.979   7.5048   42.805   5.4276   42.416   9.1089   63.692   4.2608 -21.27596 10.05617 
1 1 1   13   39    7 o   17.022   4.9907   1.8223   2.8307  -2.5418   5.5385   3.3654   3.2933   15.806   7.3300   18.237   6.7750 -2.431406 9.981443 
1 1 1   13   39    8 o   23.281   5.7269   6.6087   3.3529   4.3373   5.5615   7.9057   4.2025   21.142   8.5272   25.420   7.6471 -4.278130 11.45386 
1 1 1   13   39    9 o   14.802   4.9188  -3.4723   3.7192  -2.3042   4.9902  -4.9319   5.5782   15.075   6.9783   14.528   6.9341 0.5472794 9.837582 
1 1 1   13   39   10 o   99.784   3.7045  108.541   7.3565   95.500   10.237  122.464   10.578   93.176   5.4936  106.392   4.9713 -13.21648 7.409051 
1 1 1   13   39   11 o   44.913   6.4115   26.063   5.5553   28.940   8.1431   23.558   7.5979   47.486   8.9030   42.341   9.2285 5.145245 12.82296 
1 1 1   13   39   12 o   70.290   3.8283   53.256   5.2380   49.382   6.5980   59.859   8.6141   67.516   4.8863   73.065   5.8948 -5.549301 7.656640 
1 1 1   13   39   13 o   23.904   6.7474   6.9634   4.8102   8.0336   5.6363   4.0939   9.2291   24.937   8.9099   22.871   10.135 2.066360 13.49476 
1 1 1   13   39   14 o   22.291   6.5733   5.1406   4.7399   6.2474   5.5265   2.0616   9.2178   22.846   8.7055   21.735   9.8514 1.110434 13.14670 
1 1 1   13   39   15 o   25.135   7.8877   8.0002   4.4083   8.0002   4.4083  ?   ?    25.135   7.8877  ?   ?       ?      ? 
1 1 1   13   39   16 f   28.869   7.1340   10.276   4.1005   10.276   4.1005  ?   ?    28.869   7.1340  ?   ?       ?      ? 
1 1 1   13   39   17 o   15.864   4.7291   1.5463   2.5567   1.8694   3.3911   1.1208   3.8916   15.946   6.5764   15.782   6.7977 0.1633320 9.458244 
1 1 1   13   39   18 o   27.885   5.0917   10.362   2.9180   12.007   3.7042   7.6708   4.7371   31.861   6.0324   23.909   8.2043 7.952230 10.18334 
1 1 1   13   39   19 o   23.556   5.2348   6.9702   3.0238   10.853   4.3115   3.2118   4.2418   28.977   7.4099   18.136   7.3964 10.84108 10.46962 
1 1 1   13   39   20 o   20.705   5.0215   5.0066   2.6116   2.8750   3.5654   7.4743   3.8363   17.266   6.8812   24.144   7.3150 -6.877819 10.04295 
1 1 1   13   39   21 o   50.118   3.8662   28.201   3.8123   35.932   5.7705   22.214   5.0784   56.512   5.1056   43.725   5.8073 12.78722 7.732480 
1 1 1   13   39   22 o   23.726   5.3483   7.6134   2.8230   8.2351   4.4446   7.1931   3.6548   24.190   7.9480   23.262   7.1586 0.9280167 10.69654 
1 1 1   13   39   23 o   40.970   4.3437   19.847   3.5185   22.444   5.5006   18.049   4.5775   42.893   6.4120   39.047   5.8615 3.846329 8.687428 
1 1 1   13   39   24 o   16.511   4.8276   2.0250   2.5635   4.4810   4.1532   0.5134   3.2583   19.153   7.4871   13.869   6.0965 5.283982 9.655266 
1 1 1   13   39   25 o   27.527   5.6818   12.517   3.8547   5.6656   7.0464   15.442   4.6047   20.594   9.0096   34.459   6.9251 -13.86485 11.36351 
1 1 1   13   40    0 o   17.499   8.6018  -2.5223   14.237  -2.5223   14.237  -2.5223   14.237   17.499   12.165   17.499   12.165 -0.000000 0.000000 
1 1 1   13   40    1 o   20.550   6.6363  -0.0975   6.2193 -10.0391   11.730   3.7898   7.3352   19.327   9.4160   21.772   9.3540 -2.444714 13.27252 
1 1 1   13   40    2 o   44.345   6.9267   27.053   6.0951   31.315   8.1171   21.544   9.2292   50.831   7.9843   37.859   11.321 12.97285 13.85345 
1 1 1   13   40    3 o   43.246   5.8335   23.783   4.3706   24.732   5.1707   21.408   8.1793   47.429   5.4510   39.064   10.315 8.365044 11.66694 
1 1 1   13   40    4 o   26.766   6.4821   9.5147   4.1864   10.146   5.5005   8.6457   6.4542   27.810   8.8231   25.722   9.4987 2.087925 12.96426 
1 1 1   13   40    5 o   88.743   3.4520   84.453   5.9919   81.757   7.6709   88.673   9.5965   87.595   4.3786   89.891   5.3379 -2.296043 6.903975 
1 1 1   13   40    6 o   43.206   5.5539   24.216   4.2739   27.280   5.2812   18.401   7.2753   49.867   5.2954   36.546   9.7643 13.32010 11.10778 
1 1 1   13   40    7 o   60.908   4.9434   37.907   5.0244   33.674   5.6148   54.921   11.257   55.603   5.0490   66.212   8.5003 -10.60889 9.886745 
1 1 1   13   40    8 o   26.956   6.7968   9.2237   4.0455   8.8348   4.4854   10.920   9.3670   26.451   7.8889   27.461   11.070 -1.009972 13.59358 
1 1 1   13   40    9 o   29.581   6.7553   11.025   3.9637   10.181   4.4281   14.426   8.8908   28.584   7.6091   30.579   11.164 -1.995422 13.51051 
1 1 1   13   40   10 o   31.810   5.1533   12.727   3.5374   19.148   4.9372   5.9539   5.0707   41.230   5.9874   22.391   8.3891 18.83907 10.30656 
1 1 1   13   40   11 f   19.576   5.2901   3.4863   3.1530   6.7195   4.3538  -0.0795   4.5723   23.281   7.8664   15.872   7.0752 7.409271 10.58014 
1 1 1   13   40   12 o   74.928   2.9630   59.829   4.4372   59.338   6.3738   60.290   6.1811   74.535   4.2757   75.321   4.1031 -0.7856445 5.925982 
1 1 1   13   40   13 o   43.073   4.0922   20.984   3.5252   20.971   4.9639   20.997   5.0071   43.082   5.7609   43.064   5.8135 0.1822662E-01 8.184477 
1 1 1   13   40   14 o   21.757   5.6205   5.8401   3.1592   5.5243   4.1540   6.2734   4.8652   21.235   7.6429   22.279   8.2430 -1.044426 11.24107 
1 1 1   13   40   15 o   27.087   6.0841   10.174   3.6795   10.607   5.6157   9.8484   4.8707   27.277   8.9340   26.897   8.2613 0.3804150 12.16821 
1 1 1   13   40   16 o   38.947   6.4144   20.773   4.4576   22.565   8.9987   20.190   5.1314   36.465   11.235   41.430   6.1929 -4.965298 12.82873 
1 1 1   13   40   17 o   14.914   4.5294   1.0155   2.4247   0.5069   3.6875   1.4029   3.2184   14.786   6.4927   15.042   6.3172 -0.2554140 9.058865 
1 1 1   13   40   18 o   30.621   5.4056   12.230   3.3016   12.500   4.5379   11.926   4.8124   31.267   7.3688   29.975   7.9109 1.292475 10.81117 
1 1 1   13   40   19 o   47.124   5.2992   28.669   4.3756   27.613   7.8047   29.153   5.2842   43.673   9.2214   50.574   5.2243 -6.900200 10.59844 
1 1 1   13   40   20 o   22.149   5.8804   6.3227   3.2606   9.1996   6.1172   5.1810   3.8537   24.261   9.1840   20.036   7.3466 4.224537 11.76084 
1 1 1   13   40   21 o   20.874   4.7723   5.4624   2.5829   8.5835   3.5045   1.7509   3.8216   25.877   6.7148   15.871   6.7829 10.00567 9.544502 
1 1 1   13   40   22 o   27.801   5.0265   10.060   2.8198   8.3339   3.8105   12.150   4.1924   24.970   7.2211   30.632   6.9941 -5.662598 10.05295 
1 1 1   13   40   23 f   21.134   4.9415   5.8700   2.4982   7.8301   3.6351   4.1156   3.4390   24.042   7.0853   18.226   6.8899 5.816753 9.882959 
1 1 1   13   41    0 o   11.587   5.4538  -0.0622   4.5978  -0.0622   4.5978  -0.0622   4.5978   11.587   7.7129   11.587   7.7129 -0.000000 0.000000 
1 1 1   13   41    1 o   49.058   4.3234   27.198   4.2379   26.242   5.8388   28.262   6.1608   48.202   6.0566   49.914   6.1714 -1.711578 8.646890 
1 1 1   13   41    2 o   24.795   6.1581   7.8456   3.7552   8.3908   5.8063   7.4535   4.9235   25.324   9.0438   24.266   8.3605 1.057718 12.31622 
1 1 1   13   41    3 o   27.066   6.2622   9.4183   3.8384   11.612   6.1300   8.0034   4.9229   29.132   9.3216   24.999   8.3648 4.133450 12.52443 
1 1 1   13   41    4 o   50.423   4.3261   28.840   4.2832   22.760   5.9428   35.412   6.1787   44.277   6.7109   56.570   5.4611 -12.29302 8.652214 
1 1 1   13   41    5 f   52.759   4.1265   31.304   4.3456   32.722   6.0785   29.822   6.2152   54.205   5.6069   51.313   6.0561 2.891903 8.253074 
1 1 1   13   41    6 o   38.431   4.7264   17.213   3.5496   18.890   5.2950   15.844   4.7836   40.388   6.5552   36.474   6.8106 3.913685 9.452774 
1 1 1   13   41    7 o   20.890   5.6671   4.7065   3.2833   6.5746   5.1496   3.4269   4.2620   22.960   8.4834   18.821   7.5163 4.139482 11.33414 
1 1 1   13   41    8 o   40.582   5.8871   22.499   4.5033   26.127   5.6752   16.332   7.3999   47.961   5.9165   33.203   10.180 14.75841 11.77411 
1 1 1   13   41    9 o   31.134   5.4120   12.539   3.3860   10.207   4.9875   14.533   4.6117   27.670   8.3322   34.599   6.9090 -6.928514 10.82405 
1 1 1   13   41   10 o   24.464   5.7647   7.9484   3.3072   7.4485   5.1304   8.3039   4.3259   23.693   8.4972   25.234   7.7927 -1.541098 11.52944 
1 1 1   13   41   11 o   89.344   3.2391   85.381   5.6846   96.923   9.1169   78.040   7.2712   93.698   4.8650   84.990   4.2777 8.708176 6.478203 
1 1 1   13   41   12 o   43.399   4.8854   23.044   4.1336   21.097   5.8161   25.031   5.8761   40.876   7.3847   45.922   6.3979 -5.045452 9.770733 
1 1 1   13   41   13 o   13.460   4.4847  -3.0438   3.1847  -1.2544   4.3251  -5.1631   4.7069   14.279   6.5654   12.642   6.1111 1.637271 8.969377 
1 1 1   13   41   14 o   22.503   5.4627   5.9613   3.3198   10.469   4.7466   1.6450   4.6450   27.959   8.0509   17.047   7.3855 10.91137 10.92535 
1 1 1   13   41   15 o   15.123   4.6930   0.3822   2.8184   2.1362   3.6996  -2.0435   4.3509   16.457   6.8338   13.789   6.4339 2.667834 9.385935 
1 1 1   13   41   16 o   17.209   5.0389   2.2133   2.8747   0.2628   3.7755   4.9043   4.4345   14.489   6.4450   19.928   7.7475 -5.438890 10.07779 
1 1 1   13   41   17 o   21.345   5.3120   5.6475   3.1020   9.5356   4.4361   1.9273   4.3392   26.142   7.8552   16.547   7.1531 9.595276 10.62409 
1 1 1   13   41   18 o   53.430   3.8785   33.334   4.0999   31.069   6.0787   35.224   5.5531   51.102   5.9476   55.758   4.9797 -4.655209 7.756989 
1 1 1   13   41   19 o   31.070   5.9379   13.633   3.8159   10.980   5.1498   16.863   5.6824   27.390   8.5114   34.750   8.2819 -7.360027 11.87579 
1 1 1   13   41   20 o   36.023   4.4387   15.633   3.1000   13.112   4.0963   19.013   4.7424   32.216   6.5851   39.829   5.9534 -7.613186 8.877318 
1 1 1   13   41   21 f   18.061   5.3594   3.6051   3.3467   1.6943   5.2155   4.9427   4.3636   16.771   7.5142   19.352   7.6439 -2.580355 10.71877 
1 1 1   13   42    0 f   16.838   6.4219   4.9939   4.1940   4.9939   4.1940   4.9939   4.1940   16.838   9.0819   16.838   9.0819 -0.000000 0.000000 
1 1 1   13   42    1 o   19.533   5.3132   4.2515   2.9730   3.0067   4.4261   5.2747   4.0131   18.249   7.5176   20.817   7.5103 -2.567669 10.62633 
1 1 1   13   42    2 o   15.601   4.9058  -0.1902   3.0257   2.3640   4.8458  -1.8223   3.8735   17.970   7.6576   13.233   6.1342 4.736859 9.811586 
1 1 1   13   42    3 o   17.812   5.0849   2.2396   2.9633   5.6041   4.3545  -0.6625   4.0442   21.263   7.8081   14.360   6.5160 6.903358 10.16981 
1 1 1   13   42    4 o   22.455   5.6957   6.6142   3.4157   3.8285   5.4918   8.3717   4.3620   19.735   8.2686   25.174   7.8355 -5.438902 11.39146 
1 1 1   13   42    5 o   43.492   5.1779   22.928   4.0577   25.133   7.2602   21.927   4.8933   43.102   8.7269   43.882   5.5755 -0.7798233 10.35588 
1 1 1   13   42    6 o   49.479   3.9443   28.064   3.8753   26.099   5.6581   29.799   5.3186   47.395   5.9690   51.562   5.1575 -4.166286 7.888566 
1 1 1   13   42    7 o   27.458   5.4471   11.560   4.1262   16.846   4.9065  -1.2077   7.6255   36.924   6.9001   17.992   8.4305 18.93167 10.89421 
1 1 1   13   42    8 o   26.682   6.6077   10.299   4.1830   9.7275   5.0605   11.532   7.4327   26.430   8.4708   26.933   10.144 -0.5034809 13.21549 
1 1 1   13   42    9 o   21.935   4.8620   5.2394   3.0851  -1.9320   4.6180   11.020   4.1461   14.296   6.6542   29.574   7.0908 -15.27782 9.724087 
1 1 1   13   42   10 o   53.536   3.7705   31.867   4.0133   28.327   5.3511   36.420   6.0676   50.177   5.3322   56.895   5.3323 -6.717934 7.540907 
1 1 1   13   42   11 o   17.853   5.2210   2.8230   3.0676   1.6942   4.4516   3.8438   4.2332   16.824   7.2587   18.882   7.5066 -2.057638 10.44209 
1 1 1   13   42   12 o   27.745   5.2189   10.585   3.2521   5.5694   4.8281   14.750   4.3999   20.883   8.0911   34.607   6.5940 -13.72420 10.43776 
1 1 1   13   42   13 o   24.549   5.5008   8.3097   3.0134   8.1153   4.0119   8.5613   4.5647   24.472   7.4938   24.626   8.0546 -0.1531239 11.00159 
1 1 1   13   42   14 o   25.971   5.0576   8.6523   2.8545   13.014   4.3234   5.2815   3.8007   31.758   6.9955   20.184   7.3061 11.57373 10.11516 
1 1 1   13   42   15 o   45.988   3.9090   24.683   3.5557   25.346   4.7590   23.844   5.3497   47.239   5.0371   44.738   5.9790 2.501995 7.817976 
1 1 1   13   42   16 o   45.939   4.4844   25.597   3.7566   16.245   5.1330   36.382   5.5124   35.009   7.5464   56.869   4.8466 -21.85996 8.968720 
1 1 1   13   42   17 o   29.032   5.1223   10.984   2.9489   9.4623   3.8769   13.072   4.5424   26.716   7.1234   31.347   7.3627 -4.630438 10.24458 
1 1 1   13   42   18 o   23.100   5.3284   7.5016   2.8232   7.4984   3.8271   7.5055   4.1816   23.258   7.3576   22.941   7.7092 0.3176079 10.65678 
1 1 1   13   43    0 o   17.104   6.6380   5.2616   4.5445   5.2616   4.5445   5.2616   4.5445   17.104   9.3876   17.104   9.3876 -0.000000 0.000000 
1 1 1   13   43    1 o   29.903   5.5712   10.666   3.5502   19.095   5.8329   5.7067   4.4745   38.463   7.8541   21.344   7.9034 17.11910 11.14234 
1 1 1   13   43    2 o   28.734   6.0114   11.324   3.6744   10.765   4.8860   12.051   5.5748   28.224   8.1816   29.244   8.8097 -1.019615 12.02288 
1 1 1   13   43    3 o   21.461   5.6033   5.8772   3.2237   4.3689   5.2845   6.7713   4.0685   20.068   8.2317   22.853   7.6043 -2.785395 11.20652 
1 1 1   13   43    4 o   18.930   5.2126   3.5903   3.0867   0.1812   4.6323   6.3128   4.1397   15.758   7.0703   22.102   7.6612 -6.344718 10.42515 
1 1 1   13   43    5 o   44.781   4.3940   23.548   3.6259   33.404   5.3845   15.371   4.9045   54.785   4.9142   34.777   7.2856 20.00763 8.787992 
1 1 1   13   43    6 o   48.399   4.8841   29.782   4.2585   24.346   6.8681   33.178   5.4278   42.399   8.3981   54.399   4.9889 -12.00055 9.768147 
1 1 1   13   43    7 o   30.897   6.9938   15.013   4.7930   13.336   6.1448   17.620   7.6596   29.452   9.3236   32.343   10.427 -2.891312 13.98765 
1 1 1   13   43    8 o   15.658   4.9218   0.3291   3.2363  -2.5854   4.8059   2.7473   4.3776   13.903   6.5560   17.412   7.3428 -3.509675 9.843696 
1 1 1   13   43    9 o   59.469   3.9412   41.638   4.6182   45.411   6.2792   37.193   6.8159   63.322   4.9582   55.616   6.1276 7.705822 7.882313 
1 1 1   13   43   10 o   19.668   5.9633   4.0668   3.8143   3.4952   4.4388   5.6802   7.4573   18.171   7.5118   21.164   9.2636 -2.992844 11.92653 
1 1 1   13   43   11 f   30.484   5.3723   12.476   3.2727   14.005   4.7491   11.094   4.5161   32.504   7.4595   28.464   7.7331 4.040379 10.74453 
1 1 1   13   43   12 o   22.636   5.3539   6.9913   2.9130   8.2747   3.9787   5.5085   4.2767   24.751   7.4398   20.522   7.7012 4.229189 10.70787 
1 1 1   13   43   13 o   16.514   4.9678   1.9027   2.8554   0.6207   3.7385   3.6977   4.4238   14.656   6.4785   18.371   7.5330 -3.715087 9.935615 
1 1 1   13   43   14 o   26.712   4.9287   8.8186   2.9818   3.6661   3.9035   16.038   4.6205   17.935   7.1810   35.490   6.7529 -17.55471 9.857435 
1 1 1   13   43   15 o   14.547   4.6035   0.5598   2.6799   0.5887   3.3762   0.5107   4.4062   13.939   6.1595   15.156   6.8433 -1.217803 9.207046 
1 1 1   13   44    0 o   18.520   7.0296   6.6245   5.0055   6.6245   5.0055   6.6245   5.0055   18.520   9.9413   18.520   9.9413 -0.000000 0.000000 
1 1 1   13   44    1 o   19.406   5.4476   4.5650   3.1286   4.1249   4.1716   5.1307   4.7299   18.744   7.4517   20.068   7.9484 -1.323900 10.89515 
1 1 1   13   44    2 o   31.142   4.9732   12.997   3.2438   18.162   4.5197   7.5101   4.6584   39.268   5.7548   23.015   8.1125 16.25378 9.946366 
1 1 1   13   44    3 f   24.454   5.5291   7.9977   3.1278   5.4668   4.1392   11.367   4.7755   20.446   7.5954   28.462   8.0371 -8.016108 11.05825 
1 1 1   13   44    4 o   15.017   5.0462  -2.0552   3.4379  -0.3057   7.0564  -2.5998   3.9368   17.481   8.1709   12.554   5.9239 4.927371 10.09236 
1 1 1   13   44    5 o   17.946   5.0166   2.3590   2.8761   7.0401   4.4552  -0.9858   3.7660   22.511   7.9337   13.382   6.1418 9.128495 10.03324 
1 1 1   13   44    6 o   20.367   6.2362   4.7135   4.0537   4.9127   4.4242   3.6717   10.119   19.785   7.7289   20.949   9.7890 -1.163935 12.47240 
1 1 1   13   44    7 o   21.573   6.5325   3.2679   4.0143   15.054   9.2681   0.5461   4.4538   27.639   11.066   15.507   6.9458 12.13275 13.06494 
1 1 1   13   44    8 o   46.895   5.1062   29.182   4.3220   22.251   6.7542   33.988   5.6243   39.295   8.8127   54.494   5.1604 -15.19932 10.21237 
1 1 1   13   44    9 o   21.049   5.9539   5.7927   3.6195   7.7621   6.2785   4.8123   4.4297   22.582   9.0800   19.515   7.7038 3.066956 11.90775 
1 1 1   13   44   10 o   38.287   4.7128   18.534   3.5153   16.879   4.9568   20.209   4.9859   35.842   7.1681   40.732   6.1203 -4.890236 9.425533 
1 1 1   13   44   11 f   16.193   4.8292   1.5397   2.9508  -2.3550   4.3447   4.8743   4.0202   13.141   6.2086   19.245   7.3984 -6.104181 9.658310 
1 1 1   13   45    0 o   71.630   3.2200   55.049   6.4695   55.049   6.4695   55.049   6.4695   71.630   4.5538   71.630   4.5538 -0.000000 0.000000 
1 1 1   13   45    1 o   35.595   5.9527   18.579   4.0747   18.835   4.9415   18.034   7.2025   38.967   6.3407   32.223   10.076 6.743759 11.90534 
1 1 1   13   45    2 f   43.526   4.5806   24.248   3.6925   29.654   5.0533   18.053   5.4089   50.805   4.9733   36.247   7.6938 14.55712 9.161268 
1 1 1   13   45    3 o   22.681   5.6303   7.5220   3.1620   7.0222   4.2964   8.1127   4.6704   22.067   7.7896   23.295   8.1315 -1.228439 11.26051 
1 1 1   14    0    0 o  122.911   3.9892  152.156   13.806  152.156   13.806  152.156   13.806  122.911   5.6416  122.911   5.6416 -0.000000 0.000000 
1 1 1   14    0    1 o   4.7351   2.3628  -1.1753   1.1716  -1.1753   1.1716  -1.1753   1.1716   4.7351   3.3414   4.7351   3.3414 -0.000000 0.000000 
1 1 1   14    0    2 o   55.236   1.7851   30.712   2.7764   30.712   2.7764   30.712   2.7764   55.236   2.5246   55.236   2.5246 -0.000000 0.000000 
1 1 1   14    0    3 o  155.693   2.4062  242.910   10.585  242.910   10.585  242.910   10.585  155.693   3.4028  155.693   3.4028 -0.000000 0.000000 
1 1 1   14    0    4 o  195.811   2.6364  384.145   14.590  384.145   14.590  384.145   14.590  195.811   3.7284  195.811   3.7284 -0.000000 0.000000 
1 1 1   14    0    5 o  108.353   2.1676  117.751   6.6313  117.751   6.6313  117.751   6.6313  108.353   3.0655  108.353   3.0655 -0.000000 0.000000 
1 1 1   14    0    6 o   60.320   2.0766   36.662   3.5250   36.662   3.5250   36.662   3.5250   60.320   2.9367   60.320   2.9367 -0.000000 0.000000 
1 1 1   14    0    7 o   89.763   2.1492   80.898   5.4428   80.898   5.4428   80.898   5.4428   89.763   3.0394   89.763   3.0394 -0.000000 0.000000 
1 1 1   14    0    8 f  133.856   2.3038  179.619   8.7106  179.619   8.7106  179.619   8.7106  133.856   3.2580  133.856   3.2580 -0.000000 0.000000 
1 1 1   14    0    9 o  106.765   1.9001  114.260   5.7298  114.260   5.7298  114.260   5.7298  106.765   2.6872  106.765   2.6872 -0.000000 0.000000 
1 1 1   14    0   10 o  141.792   2.0230  201.408   8.1059  201.408   8.1059  201.408   8.1059  141.792   2.8610  141.792   2.8610 -0.000000 0.000000 
1 1 1   14    0   11 o  246.339   2.6260  607.814   18.287  607.814   18.287  607.814   18.287  246.339   3.7137  246.339   3.7137 -0.000000 0.000000 
1 1 1   14    0   12 o   8.2556   3.5995   0.5747   1.6044   0.5747   1.6044   0.5747   1.6044   8.2556   5.0905   8.2556   5.0905 -0.000000 0.000000 
1 1 1   14    0   13 o   54.470   1.9978   29.925   3.0604   29.925   3.0604   29.925   3.0604   54.470   2.8253   54.470   2.8253 -0.000000 0.000000 
1 1 1   14    0   14 o  244.313   2.9730  598.156   20.530  598.156   20.530  598.156   20.530  244.313   4.2044  244.313   4.2044 -0.000000 0.000000 
1 1 1   14    0   15 o  169.050   2.5038  286.420   11.960  286.420   11.960  286.420   11.960  169.050   3.5410  169.050   3.5410 -0.000000 0.000000 
1 1 1   14    0   16 o  214.159   2.8440  459.709   17.214  459.709   17.214  459.709   17.214  214.159   4.0221  214.159   4.0221 -0.000000 0.000000 
1 1 1   14    0   17 o   34.212   2.7490   12.167   2.6012   12.167   2.6012   12.167   2.6012   34.212   3.8877   34.212   3.8877 -0.000000 0.000000 
1 1 1   14    0   18 o   73.440   2.2468   54.283   4.6482   54.283   4.6482   54.283   4.6482   73.440   3.1774   73.440   3.1774 -0.000000 0.000000 
1 1 1   14    0   19 f  130.434   2.2844  170.602   8.4163  170.602   8.4163  170.602   8.4163  130.434   3.2307  130.434   3.2307 -0.000000 0.000000 
1 1 1   14    0   20 o  120.425   2.8289  145.725   9.6123  145.725   9.6123  145.725   9.6123  120.425   4.0007  120.425   4.0007 -0.000000 0.000000 
1 1 1   14    0   21 o   82.823   2.6721   69.137   6.2317   69.137   6.2317   69.137   6.2317   82.823   3.7789   82.823   3.7789 -0.000000 0.000000 
1 1 1   14    0   22 o   27.713   4.2795   8.7187   2.9349   8.7187   2.9349   8.7187   2.9349   27.713   6.0521   27.713   6.0521 -0.000000 0.000000 
1 1 1   14    0   23 o  134.964   2.8641  183.059   10.912  183.059   10.912  183.059   10.912  134.964   4.0505  134.964   4.0505 -0.000000 0.000000 
1 1 1   14    0   24 o   54.049   2.7535   29.736   4.1656   29.736   4.1656   29.736   4.1656   54.049   3.8941   54.049   3.8941 -0.000000 0.000000 
1 1 1   14    0   25 o   71.175   3.5784   51.669   7.1306   51.669   7.1306   51.669   7.1306   71.175   5.0607   71.175   5.0607 -0.000000 0.000000 
1 1 1   14    0   26 f   53.382   4.8488   30.165   7.1271   30.165   7.1271   30.165   7.1271   53.382   6.8573   53.382   6.8573 -0.000000 0.000000 
1 1 1   14    0   27 o   24.663   6.5400   8.3184   4.2425   8.3184   4.2425   8.3184   4.2425   24.663   9.2490   24.663   9.2490 -0.000000 0.000000 
1 1 1   14    0   28 o   18.977   6.4850   5.4343   4.0194   5.4343   4.0194   5.4343   4.0194   18.977   9.1712   18.977   9.1712 -0.000000 0.000000 
1 1 1   14    0   29 o   23.603   6.5363   7.7991   4.1572   7.7991   4.1572   7.7991   4.1572   23.603   9.2437   23.603   9.2437 -0.000000 0.000000 
1 1 1   14    0   30 o  102.600   3.9604  107.388   11.421  107.388   11.421  107.388   11.421  102.600   5.6008  102.600   5.6008 -0.000000 0.000000 
1 1 1   14    0   31 o   10.714   4.9046   0.1804   3.3942   0.1804   3.3942   0.1804   3.3942   10.714   6.9362   10.714   6.9362 -0.000000 0.000000 
1 1 1   14    0   32 o   24.447   7.1298   8.6473   4.8629   8.6473   4.8629   8.6473   4.8629   24.447   10.083   24.447   10.083 -0.000000 0.000000 
1 1 1   14    0   33 o   80.213   2.6364   65.177   5.9536   65.177   5.9536   65.177   5.9536   80.213   3.7284   80.213   3.7284 -0.000000 0.000000 
1 1 1   14    0   34 o   57.913   2.6851   34.238   4.3596   34.238   4.3596   34.238   4.3596   57.913   3.7973   57.913   3.7973 -0.000000 0.000000 
1 1 1   14    0   35 o   24.491   4.7920   7.3485   2.8674   7.3485   2.8674   7.3485   2.8674   24.491   6.7769   24.491   6.7769 -0.000000 0.000000 
1 1 1   14    0   36 o   13.603   4.4126   2.7603   1.8431   2.7603   1.8431   2.7603   1.8431   13.603   6.2403   13.603   6.2403 -0.000000 0.000000 
1 1 1   14    0   37 o   6.3965   2.9608  -0.0572   1.2802  -0.0572   1.2802  -0.0572   1.2802   6.3965   4.1872   6.3965   4.1872 -0.000000 0.000000 
1 1 1   14    0   38 o   32.136   3.2216   10.846   2.8455   10.846   2.8455   10.846   2.8455   32.136   4.5561   32.136   4.5561 -0.000000 0.000000 
1 1 1   14    0   39 o   35.628   3.9434   13.740   3.7476   13.740   3.7476   13.740   3.7476   35.628   5.5768   35.628   5.5768 -0.000000 0.000000 
1 1 1   14    0   40 o   52.476   2.7694   28.466   4.0648   28.466   4.0648   28.466   4.0648   52.476   3.9165   52.476   3.9165 -0.000000 0.000000 
1 1 1   14    0   41 o   16.157   4.5817   3.7540   2.0250   3.7540   2.0250   3.7540   2.0250   16.157   6.4795   16.157   6.4795 -0.000000 0.000000 
1 1 1   14    0   42 o   14.301   3.8812   2.8585   1.4773   2.8585   1.4773   2.8585   1.4773   14.301   5.4888   14.301   5.4888 -0.000000 0.000000 
1 1 1   14    0   43 o   9.8418   3.5776   1.4862   1.2564   1.4862   1.2564   1.4862   1.2564   9.8418   5.0594   9.8418   5.0594 -0.000000 0.000000 
1 1 1   14    0   44 o   10.718   3.5475   1.7477   1.1940   1.7477   1.1940   1.7477   1.1940   10.718   5.0169   10.718   5.0169 -0.000000 0.000000 
1 1 1   14    0   45 o   16.605   6.6219   4.7071   4.6863   4.7071   4.6863   4.7071   4.6863   16.605   9.3648   16.605   9.3648 -0.000000 0.000000 
1 1 1   14    0   46 o   47.917   4.9641   26.139   6.4711   26.139   6.4711   26.139   6.4711   47.917   7.0204   47.917   7.0204 -0.000000 0.000000 
1 1 1   14    0   47 o   10.773   5.2491  -1.7102   5.0004  -1.7102   5.0004  -1.7102   5.0004   10.773   7.4233   10.773   7.4233 -0.000000 0.000000 
1 1 1   14    0   48 o   20.447   8.2795   9.2011   7.4553   9.2011   7.4553   9.2011   7.4553   20.447   11.709   20.447   11.709 -0.000000 0.000000 
1 1 1   14    1    0 f  138.604   4.0678  193.454   15.887  193.454   15.887  193.454   15.887  138.604   5.7527  138.604   5.7527 -0.000000 0.000000 
1 1 1   14    1    1 o  119.751   2.4591  143.527   5.7582  143.265   7.4000  143.930   9.1678  119.629   3.0929  119.872   3.8240 -0.2432938 4.918205 
1 1 1   14    1    2 f  104.418   2.1431  109.170   4.4743  106.360   6.3355  111.966   6.3197  103.076   3.0732  105.761   2.9877 -2.684715 4.286174 
1 1 1   14    1    3 o  158.329   2.4020  251.180   7.5959  266.907   10.768  235.600   10.717  163.271   3.2975  153.385   3.4935 9.885880 4.803937 
1 1 1   14    1    4 o   83.664   2.0891   70.080   3.4949   71.564   4.9371   68.589   4.9481   84.553   2.9195   82.776   2.9889 1.777763 4.178157 
1 1 1   14    1    5 o  185.046   2.5776  342.995   9.5381  349.562   13.491  336.433   13.486  186.820   3.6108  183.273   3.6793 3.547516 5.155111 
1 1 1   14    1    6 o   43.124   2.2474   18.699   1.9265   16.348   2.7276   21.040   2.7214   40.404   3.3755   45.844   2.9681 -5.440720 4.494821 
1 1 1   14    1    7 o  165.207   2.4413  273.500   8.0590  259.756   11.388  287.288   11.406  161.041   3.5357  169.373   3.3672 -8.332184 4.882589 
1 1 1   14    1    8 o  156.048   2.4112  243.921   7.5234  250.297   10.645  237.559   10.634  158.089   3.3668  154.008   3.4524 4.081131 4.822342 
1 1 1   14    1    9 o  194.822   2.3080  380.135   8.9920  385.707   12.711  374.552   12.722  196.254   3.2384  193.391   3.2893 2.862915 4.615899 
1 1 1   14    1   10 o  127.856   1.9707  163.649   5.0392  162.812   7.1330  164.482   7.1201  127.529   2.7966  128.183   2.7773 -0.6533661 3.941400 
1 1 1   14    1   11 o  106.843   2.0418  114.907   4.3153  109.722   6.5238  118.939   5.7538  104.679   3.1161  109.008   2.6392 -4.328651 4.083556 
1 1 1   14    1   12 o   25.047   2.9919   6.3696   1.4618   7.1875   2.1230   5.6324   2.0157   26.781   3.9636   23.314   4.4828 3.467188 5.983786 
1 1 1   14    1   13 f  253.588   2.8818  641.084   14.502  671.046   22.132  618.541   19.197  258.724   4.2771  248.453   3.8633 10.27100 5.763551 
1 1 1   14    1   14 o   86.000   2.0314   73.756   3.4727   76.569   5.2492   71.567   4.6309   87.448   3.0013   84.553   2.7385 2.895691 4.062894 
1 1 1   14    1   15 o  170.376   2.3637  290.666   7.9778  291.467   12.156  290.059   10.574  170.562   3.5634  170.189   3.1065 0.3738556 4.727343 
1 1 1   14    1   16 o   66.734   2.2033   44.627   2.9390   45.989   4.1353   43.237   4.1777   67.765   3.0512   65.702   3.1792 2.062775 4.406545 
1 1 1   14    1   17 o   85.689   2.4354   73.247   4.1093   75.372   6.4413   71.790   5.3362   86.719   3.7139   84.660   3.1515 2.059021 4.870863 
1 1 1   14    1   18 o  126.074   2.5370  159.115   6.2865  160.292   9.8648  158.311   8.1576  126.440   3.9010  125.707   3.2447 0.7326584 5.073994 
1 1 1   14    1   19 o  187.668   2.9829  353.483   10.978  352.489   17.303  354.153   14.202  187.388   4.6169  187.948   3.7783 -0.5603180 5.965809 
1 1 1   14    1   20 o   83.872   2.4581   70.707   4.0674   69.275   6.2573   71.754   5.3524   83.118   3.7641   84.626   3.1624 -1.507965 4.916233 
1 1 1   14    1   21 o   87.642   2.4984   76.316   4.3271   81.532   6.7430   72.665   5.6421   90.148   3.7399   85.135   3.3136 5.013451 4.996719 
1 1 1   14    1   22 o  185.464   2.9700  345.588   10.764  345.732   13.825  345.367   17.152  185.604   3.7243  185.324   4.6275 0.2793427 5.940039 
1 1 1   14    1   23 f   94.581   2.5443   89.384   4.6976   88.000   5.9991   91.577   7.5529   93.674   3.2021   95.488   3.9549 -1.813705 5.088663 
1 1 1   14    1   24 o  141.944   3.3294  197.771   8.1835  192.804   9.3959  213.375   16.655  138.594   3.3897  145.294   5.7314 -6.700989 6.658801 
1 1 1   14    1   25 o   60.427   3.9854   36.738   4.8164   36.738   4.8164  ?   ?    60.427   3.9854  ?   ?       ?      ? 
1 1 1   14    1   26 o  143.632   4.1509  207.870   11.924  207.870   11.924  ?   ?   143.632   4.1509  ?   ?       ?      ? 
1 1 1   14    1   27 o  105.998   2.7085  113.235   5.7415  111.946   8.1257  114.520   8.1138  105.391   3.8550  106.606   3.8055 -1.215347 5.416957 
1 1 1   14    1   28 o   11.807   3.2586   0.7911   1.1409   0.1114   1.6845   1.3671   1.5508   10.781   4.5511   12.832   4.6648 -2.050956 6.517139 
1 1 1   14    1   29 o   55.785   2.6109   31.402   2.9126   32.009   4.1461   30.810   4.0926   56.319   3.6809   55.251   3.7036 1.067883 5.221709 
1 1 1   14    1   30 o   46.931   2.6655   22.229   2.4966   24.298   3.5920   20.296   3.4725   49.055   3.6612   44.807   3.8750 4.247509 5.330997 
1 1 1   14    1   31 o   79.523   2.5765   63.920   4.0972   65.444   5.8195   62.422   5.7695   80.469   3.6160   78.576   3.6713 1.893089 5.153022 
1 1 1   14    1   32 o   76.875   3.9134   60.681   6.0147   58.655   8.4841   62.728   8.5281   75.556   5.6145   78.194   5.4532 -2.638130 7.826862 
1 1 1   14    1   33 o   82.655   2.5933   69.242   4.2762   75.432   6.0867   63.209   6.0089   86.345   3.5247   78.964   3.8048 7.380531 5.186514 
1 1 1   14    1   34 o   22.849   4.7182   0.0000   0.0000  ?   ?    5.5396   2.0826  ?   ?    22.849   4.7182      ?      ? 
1 1 1   14    1   35 o   84.446   3.7069   73.133   6.2215   79.429   9.4617   68.336   8.2577   87.532   5.4047   81.360   5.0748 6.171234 7.413793 
1 1 1   14    1   36 o   67.122   3.2910   46.708   4.0815   45.681   7.2743   47.179   4.9309   66.186   5.4953   68.057   3.6226 -1.870934 6.581927 
1 1 1   14    1   37 o   33.750   4.0677   12.033   2.3635   12.504   4.5752   11.862   2.7604   33.507   7.0496   33.992   4.0604 -0.4845390 8.135303 
1 1 1   14    1   38 o   36.866   4.1807   15.772   2.5653   12.133   4.8040   17.224   3.0342   32.714   7.4988   41.018   3.6985 -8.304596 8.361315 
1 1 1   14    1   39 o   20.251   5.4862   0.0000   0.0000  ?   ?    4.5075   2.2770  ?   ?    20.251   5.4862      ?      ? 
1 1 1   14    1   40 o   13.363   3.9067   0.0000   0.0000  ?   ?    1.8858   1.1094  ?   ?    13.363   3.9067      ?      ? 
1 1 1   14    1   41 f   46.171   3.6647   22.150   3.1485   21.073   3.7785   24.595   5.6946   44.895   4.2082   47.447   6.0010 -2.551628 7.329462 
1 1 1   14    1   42 o   22.817   4.4026   6.4638   2.1662   8.0048   2.6194   3.1296   3.8530   27.024   5.0340   18.610   7.2244 8.414841 8.805285 
1 1 1   14    1   43 o   25.907   5.1989   7.1740   2.4008   6.4671   2.6831   10.013   5.3771   23.832   5.6981   27.983   8.6975 -4.151737 10.39786 
1 1 1   14    1   44 o   24.023   4.4263   7.9339   2.0018   8.8464   2.1647   2.5485   5.2590   29.053   3.7255   18.993   8.0306 10.06021 8.852670 
1 1 1   14    1   45 o   13.954   4.3305   0.1742   1.7948  -0.1377   1.9752   1.6513   4.2979   10.883   4.7655   17.026   7.2322 -6.142761 8.661077 
1 1 1   14    1   46 o   36.462   4.2758   14.581   2.3053   14.059   2.5370   17.055   5.5221   36.553   3.4703   36.371   7.8159 0.1820107 8.551625 
1 1 1   14    1   47 o   17.948   4.7501   2.7584   1.4345   2.5921   1.4894   4.8920   5.3347   15.245   4.5457   20.650   8.3420 -5.404931 9.500175 
1 1 1   14    1   48 o   24.381   4.4462   6.2908   1.6587   5.8448   1.7807   9.2161   4.5604   23.273   3.8256   25.488   8.0275 -2.215130 8.892420 
1 1 1   14    1   49 o   11.494   4.3631   1.1862   1.3838   1.1862   1.3838  ?   ?    11.494   4.3631  ?   ?       ?      ? 
1 1 1   14    2    0 o   88.094   2.1156   77.912   5.2581   77.912   5.2581   77.912   5.2581   88.094   2.9920   88.094   2.9920 -0.000000 0.000000 
1 1 1   14    2    1 o   97.569   2.4215   95.687   4.5949   96.920   5.8715   93.739   7.3808   98.398   2.9836   96.739   3.8148 1.658844 4.842949 
1 1 1   14    2    2 o   90.050   2.1162   81.145   3.8102   82.301   5.4654   80.052   5.3147   90.673   3.0138   89.427   2.9715 1.246193 4.232387 
1 1 1   14    2    3 o  216.055   2.6049  467.878   11.138  469.970   14.744  465.098   17.000  216.643   3.4028  215.468   3.9450 1.175262 5.209779 
1 1 1   14    2    4 o   59.544   2.0870   35.491   2.4852   35.506   3.4954   35.476   3.5341   59.557   2.9345   59.531   2.9683 0.2637482E-01 4.173948 
1 1 1   14    2    5 o  180.365   2.7498  332.415   9.2777  307.042   15.976  345.326   11.396  175.006   4.5644  185.724   3.0681 -10.71814 5.499686 
1 1 1   14    2    6 f   43.786   2.0302   19.188   1.7683   19.231   2.6431   19.154   2.3792   43.828   3.0153   43.745   2.7194 0.8343506E-01 4.060410 
1 1 1   14    2    7 o   44.106   2.2054   19.475   1.9444   19.380   2.7038   19.576   2.7982   43.996   3.0728   44.216   3.1643 -0.2195320 4.410761 
1 1 1   14    2    8 o   94.524   2.3854   90.153   4.4256   85.799   6.8682   93.245   5.7873   92.543   3.7108   96.505   2.9984 -3.962662 4.770822 
1 1 1   14    2    9 o   61.678   1.9830   38.112   2.4289   37.831   3.6512   38.335   3.2532   61.470   2.9699   61.886   2.6284 -0.4163971 3.965980 
1 1 1   14    2   10 o   80.377   1.9704   64.808   3.1450   63.510   4.7135   65.849   4.2223   79.645   2.9590   81.110   2.6028 -1.464340 3.940881 
1 1 1   14    2   11 o  121.587   2.1158  148.176   5.1046  146.690   7.6977  149.343   6.8196  121.032   3.1800  122.141   2.7917 -1.108925 4.231573 
1 1 1   14    2   12 o  411.448   4.1000  1698.62   33.416  1714.79   51.006  1686.46   44.230  413.037   6.1745  409.859   5.3958 3.177887 8.199906 
1 1 1   14    2   13 o   45.888   2.2387   21.077   2.0500   21.218   3.0066   20.954   2.8024   46.029   3.2659   45.746   3.0629 0.2831001 4.477458 
1 1 1   14    2   14 o  104.830   2.0753  110.348   4.3102  107.577   6.5154  112.504   5.7477  103.647   3.1431  106.013   2.7108 -2.366035 4.150601 
1 1 1   14    2   15 o   27.250   2.8486   7.4703   1.5468   7.0131   2.2391   7.8877   2.1393   26.447   4.2332   28.054   3.8128 -1.607782 5.697165 
1 1 1   14    2   16 o  126.282   2.4420  161.044   5.8288  155.834   9.9597  163.758   7.1884  124.676   3.9942  127.888   2.8104 -3.211754 4.883911 
1 1 1   14    2   17 o  107.216   2.3695  115.708   4.8158  113.446   8.2088  116.895   5.9468  106.381   3.8582  108.051   2.7518 -1.670273 4.739035 
1 1 1   14    2   18 o  120.211   2.4360  147.049   5.5204  137.920   9.4023  151.851   6.8195  117.276   4.0086  123.146   2.7689 -5.870331 4.871952 
1 1 1   14    2   19 o   72.732   2.4805   50.457   3.4800   44.056   4.2877   62.812   5.9570   66.312   3.2330   79.153   3.7630 -12.84076 4.961080 
1 1 1   14    2   20 o  270.332   3.6510  736.914   19.276  745.602   24.807  723.675   30.623  272.505   4.5516  268.158   5.7098 4.347321 7.301998 
1 1 1   14    2   21 o  100.560   2.5950  102.529   5.0348  105.797   6.3906   97.180   8.1752  102.740   3.1101   98.379   4.1550 4.361305 5.190008 
1 1 1   14    2   22 o  138.191   2.6797  190.525   7.2310  186.477   9.2274  196.967   11.640  136.352   3.3837  140.029   4.1563 -3.676346 5.359473 
1 1 1   14    2   23 o   25.723   3.3327   6.7651   1.6749   6.0246   2.3236   7.5660   2.4166   24.015   5.0025   27.431   4.4048 -3.416100 6.665356 
1 1 1   14    2   24 o   80.282   2.2113   64.713   3.5475   67.187   4.9899   62.184   5.0445   81.841   3.0485   78.723   3.2040 3.118851 4.422522 
1 1 1   14    2   25 o   70.091   3.1629   48.591   4.3051   53.284   7.1178   45.883   5.4060   72.657   4.8982   67.526   4.0029 5.130325 6.325812 
1 1 1   14    2   26 o   66.683   3.1681   44.558   4.0705   46.011   6.7761   43.737   5.0915   67.452   5.0229   65.914   3.8622 1.537514 6.336105 
1 1 1   14    2   27 o   10.871   3.2470   0.1533   1.1569   0.0704   2.0025   0.1949   1.4173   11.657   4.9434   10.084   4.2113 1.572472 6.494035 
1 1 1   14    2   28 o   20.814   3.5967   4.6723   1.5437   2.7325   2.2536   6.3871   2.1189   16.870   5.6595   24.759   4.4399 -7.889324 7.193305 
1 1 1   14    2   29 o   79.098   2.5970   63.128   4.1077   64.559   5.8576   61.742   5.7619   79.982   3.6618   78.213   3.6835 1.768669 5.193940 
1 1 1   14    2   30 o   41.657   2.8143   17.627   2.3345   16.284   3.3686   18.867   3.2383   40.098   4.2004   43.216   3.7466 -3.118443 5.628586 
1 1 1   14    2   31 o   22.069   4.5030   4.1222   1.9526   2.7506   2.2699   8.0258   3.8294   16.867   5.6800   27.271   6.9891 -10.40459 9.006051 
1 1 1   14    2   32 o  141.337   2.8140  202.594   7.9464  214.005   11.283  191.365   11.193  145.334   3.8819  137.341   4.0749 7.993500 5.627924 
1 1 1   14    2   33 o   33.167   3.4333   9.3486   2.0266   15.957   4.2270   7.3763   2.3093   39.410   5.3629   26.924   4.2884 12.48522 6.866668 
1 1 1   14    2   34 o   61.944   2.8181   37.881   3.3627   43.452   5.7164   34.932   4.1583   65.205   4.3835   58.683   3.5430 6.521332 5.636290 
1 1 1   14    2   35 o   16.177   3.5654   2.6902   1.2704   2.7530   1.9150   2.6409   1.6978   16.397   5.2064   15.957   4.8727 0.4405727 7.130871 
1 1 1   14    2   36 o   11.032   4.6219   0.2701   1.7156   0.2701   1.7156  ?   ?    11.032   4.6219  ?   ?       ?      ? 
1 1 1   14    2   37 o   28.319   4.4958   9.4589   2.2759   10.362   2.6420   6.8592   4.4814   31.746   4.1612   24.892   7.9708 6.853888 8.991585 
1 1 1   14    2   38 o   61.237   3.7801   38.437   4.6297   38.437   4.6297  ?   ?    61.237   3.7801  ?   ?       ?      ? 
1 1 1   14    2   39 o   43.044   5.6781   19.782   4.8881   19.782   4.8881  ?   ?    43.044   5.6781  ?   ?       ?      ? 
1 1 1   14    2   40 o   39.087   4.3340   16.263   3.2438   12.470   4.2375   21.632   5.0414   33.251   6.6067   44.923   5.6111 -11.67220 8.667908 
1 1 1   14    2   41 o   22.968   4.0228   5.9634   2.4552   10.869   3.1562  -1.5548   3.9074   31.974   4.9356   13.962   6.3539 18.01171 8.045642 
1 1 1   14    2   42 o   53.909   3.6981   31.001   3.8521   30.382   4.8487   32.062   6.3430   53.655   4.5184   54.162   5.8556 -0.5074730 7.396162 
1 1 1   14    2   43 o   20.297   5.3251   3.9043   2.4876   3.3281   2.8138   5.9669   5.3235   17.779   6.3011   22.815   8.5862 -5.035948 10.65016 
1 1 1   14    2   44 o   46.693   4.7255   25.871   3.7874   26.852   4.5210   23.562   6.9355   50.077   4.5140   43.308   8.3033 6.769051 9.451035 
1 1 1   14    2   45 o   16.263   5.2221  -1.2123   3.5044   1.8843   5.9620  -2.8469   4.3317   19.009   8.3019   13.517   6.3372 5.491776 10.44419 
1 1 1   14    2   46 o   23.743   6.2151   7.8493   4.0719   4.5650   7.1748   9.4097   4.9455   21.238   9.1897   26.247   8.3701 -5.009012 12.43022 
1 1 1   14    2   47 o   16.167   4.6112   2.2279   2.0844   2.1515   2.4107   2.4544   4.1492   15.014   5.7414   17.319   7.2173 -2.304763 9.222436 
1 1 1   14    2   48 o   28.464   4.6888   9.8862   2.1575   9.7008   2.3804   10.739   5.1064   29.893   3.9816   27.035   8.4905 2.857769 9.377683 
1 1 1   14    2   49 o   12.408   4.5393   1.5299   1.4705   1.5299   1.4705  ?   ?    12.408   4.5393  ?   ?       ?      ? 
1 1 1   14    3    0 o   41.526   1.9613   17.481   2.2826   17.481   2.2826   17.481   2.2826   41.526   2.7737   41.526   2.7737 -0.000000 0.000000 
1 1 1   14    3    1 f  211.642   3.1335  453.343   12.929  470.179   16.702  428.173   20.421  216.651   3.8545  206.633   4.9415 10.01776 6.267030 
1 1 1   14    3    2 o   83.308   2.9213   68.685   4.2943   67.746   4.9916   71.359   8.4235   82.264   3.0339   84.353   4.9930 -2.088661 5.842525 
1 1 1   14    3    3 o   55.971   2.1416   31.327   2.3960   32.610   3.4544   30.137   3.3263   57.074   3.0262   54.867   3.0312 2.206753 4.283246 
1 1 1   14    3    4 o  126.185   2.2490  159.419   5.6759  158.999   8.0093  159.842   8.0446  126.018   3.1778  126.352   3.1834 -0.3337021 4.498084 
1 1 1   14    3    5 o  182.025   2.7615  338.283   9.4115  313.484   16.192  350.935   11.566  176.827   4.5786  187.223   3.0888 -10.39601 5.523042 
1 1 1   14    3    6 o  163.077   2.6354  271.561   8.0530  251.291   13.828  281.964   9.9061  158.330   4.3670  167.825   2.9513 -9.494904 5.270748 
1 1 1   14    3    7 o  136.958   2.5753  189.297   6.9043  180.777   10.814  195.160   8.9705  134.311   4.0258  139.605   3.2128 -5.294754 5.150663 
1 1 1   14    3    8 o   47.253   2.1780   22.361   2.0580   22.735   2.9004   21.982   2.9206   47.652   3.0433   46.854   3.1167 0.7973251 4.356073 
1 1 1   14    3    9 o  370.093   3.7714  1375.41   27.632  1372.36   42.159  1377.70   36.587  369.630   5.7029  370.555   4.9367 -0.9253540 7.542829 
1 1 1   14    3   10 o  157.469   2.2702  248.705   7.0800  245.466   10.754  251.182   9.4058  156.547   3.4349  158.391   2.9692 -1.844437 4.540314 
1 1 1   14    3   11 o   76.512   1.9884   58.948   3.0165   55.605   4.4974   61.681   4.0670   74.523   3.0174   78.502   2.5904 -3.979126 3.976816 
1 1 1   14    3   12 o   47.015   2.1293   22.107   1.9997   22.607   2.9135   21.661   2.7496   47.516   3.0658   46.514   2.9557 1.002377 4.258512 
1 1 1   14    3   13 o  112.777   2.1002  127.570   4.6953  125.563   7.0990  129.132   6.2601  111.978   3.1698  113.577   2.7559 -1.599319 4.200315 
1 1 1   14    3   14 o  159.276   2.5804  252.212   7.7919  260.290   13.448  248.129   9.5602  161.134   4.1729  157.417   3.0366 3.717133 5.160799 
1 1 1   14    3   15 o   43.300   2.6383   19.604   2.1515   16.079   3.5197   21.706   2.7185   40.039   4.3953   46.560   2.9194 -6.520576 5.276527 
1 1 1   14    3   16 o   87.673   2.3535   77.524   3.9279   75.273   6.6192   78.748   4.8800   86.659   3.8191   88.687   2.7513 -2.027542 4.706908 
1 1 1   14    3   17 o   64.512   2.1118   41.776   2.7048   40.847   4.0545   42.521   3.6308   63.858   3.1746   65.166   2.7858 -1.308250 4.223622 
1 1 1   14    3   18 o  198.729   2.7197  395.897   10.809  391.430   15.166  400.509   15.408  197.591   3.8378  199.867   3.8546 -2.276062 5.439363 
1 1 1   14    3   19 o  120.408   2.3122  145.397   5.5617  148.681   7.7360  141.884   8.0016  121.823   3.1751  118.993   3.3622 2.830025 4.624469 
1 1 1   14    3   20 o  127.467   2.3421  162.663   5.9670  158.002   8.2635  167.742   8.6254  125.562   3.2906  129.371   3.3336 -3.808746 4.684118 
1 1 1   14    3   21 o   47.485   2.4669   22.809   2.3200   25.966   3.2416   19.493   3.3219   50.894   3.1847   44.075   3.7684 6.818760 4.933878 
1 1 1   14    3   22 o  132.939   2.3326  177.234   6.2014  177.093   8.7176  177.377   8.8235  132.888   3.2801  132.990   3.3174 -0.1022034 4.665156 
1 1 1   14    3   23 o   31.042   2.8660   9.6817   1.7792   9.8247   2.5163   9.5387   2.5159   31.272   4.0233   30.811   4.0828 0.4606781 5.732028 
1 1 1   14    3   24 o   52.864   2.3535   28.047   2.4880   27.334   3.4943   28.779   3.5432   52.182   3.3482   53.546   3.3086 -1.364288 4.707096 
1 1 1   14    3   25 o   94.937   2.7168   90.621   5.1569   87.580   7.2211   93.786   7.3671   93.308   3.8695   96.566   3.8145 -3.257164 5.433572 
1 1 1   14    3   26 o   94.346   3.1974   88.594   5.7951   94.296   9.7797   85.509   7.1942   96.541   5.0651   92.150   3.9035 4.390335 6.394745 
1 1 1   14    3   27 f   90.556   2.4014   82.176   4.2954   84.656   6.6594   80.409   5.6210   91.681   3.6319   89.432   3.1426 2.249069 4.802747 
1 1 1   14    3   28 o   60.847   2.6034   37.315   3.1669   38.824   4.5143   35.852   4.4437   62.064   3.6368   59.630   3.7261 2.434208 5.206779 
1 1 1   14    3   29 o   93.002   2.5258   87.275   4.6928   92.739   6.6809   81.953   6.5933   95.896   3.4834   90.108   3.6585 5.788002 5.051655 
1 1 1   14    3   30 o   19.929   3.4525   3.9168   1.3802   6.0451   2.2016   2.5389   1.7715   23.989   4.7580   15.869   5.0042 8.120020 6.905064 
1 1 1   14    3   31 o   92.599   3.4078   87.452   5.8684   87.541   7.1057   87.260   10.408   93.000   3.8203   92.198   5.6443 0.8020935 6.815578 
1 1 1   14    3   32 o   18.178   4.2907   3.4275   1.8311   4.3106   2.0800   0.3855   3.8604   20.145   5.1439   16.212   6.8688 3.932709 8.581413 
1 1 1   14    3   33 o   65.901   5.6765   0.0000   0.0000  ?   ?    44.776   7.4817  ?   ?    65.901   5.6765      ?      ? 
1 1 1   14    3   34 o   43.136   4.6221   21.688   3.1891   23.637   3.7130   16.204   6.2271   48.203   3.8514   38.069   8.4038 10.13326 9.244301 
1 1 1   14    3   35 o   22.836   4.6733   5.0732   2.0418   4.3648   2.3674   7.1297   4.0340   20.178   5.6462   25.493   7.4485 -5.314974 9.346626 
1 1 1   14    3   36 o   47.740   3.8321   23.265   3.6589   23.265   3.6589  ?   ?    47.740   3.8321  ?   ?       ?      ? 
1 1 1   14    3   37 o   35.145   4.9357   17.252   2.9867   20.947   3.4638   6.5423   5.8973   45.221   3.8298   25.068   9.0982 20.15375 9.871421 
1 1 1   14    3   38 o   45.196   4.0540   21.023   3.6645   21.023   3.6645  ?   ?    45.196   4.0540  ?   ?       ?      ? 
1 1 1   14    3   39 o  102.548   5.5702  112.077   11.424  112.077   11.424  ?   ?   102.548   5.5702  ?   ?       ?      ? 
1 1 1   14    3   40 o   31.180   5.0455   11.154   3.0711   10.643   4.1610   11.765   4.5515   30.465   6.9761   31.894   7.2911 -1.429590 10.09091 
1 1 1   14    3   41 o   15.561   4.2244   0.5863   1.8317  -1.0575   2.1642   4.7369   3.4390   10.436   4.7439   20.687   6.9913 -10.25036 8.448848 
1 1 1   14    3   42 o   23.396   5.0117   6.2668   2.5070   5.7148   3.2302   7.1030   3.9757   22.287   6.7043   24.505   7.4513 -2.217983 10.02344 
1 1 1   14    3   43 o   24.914   4.7728   7.5264   2.4789   8.7508   3.2475   5.8171   3.8372   27.603   6.0481   22.226   7.3850 5.377388 9.545518 
1 1 1   14    3   44 o   17.332   4.8058   2.8212   2.3919   3.7798   2.7178  -0.4726   5.0376   18.399   6.2151   16.264   7.3318 2.134932 9.611608 
1 1 1   14    3   45 o   17.418   4.7765   2.9337   2.4847   4.4000   2.7405  -3.8398   5.8901   19.499   6.2320   15.338   7.2403 4.160607 9.553039 
1 1 1   14    3   46 o   34.713   5.0360   15.095   3.1997   15.433   3.8763   14.372   5.6687   37.106   5.2232   32.319   8.6118 4.786583 10.07200 
1 1 1   14    3   47 o   27.906   4.9050   10.813   2.8428   12.749   3.3855   6.1843   5.2348   33.866   4.9984   21.947   8.4412 11.91941 9.810081 
1 1 1   14    3   48 o   18.932   8.2052   3.5110   5.7374   3.5110   5.7374  ?   ?    18.932   8.2052  ?   ?       ?      ? 
1 1 1   14    3   49 o   22.305   6.3600   6.3617   2.9764   6.3617   2.9764  ?   ?    22.305   6.3600  ?   ?       ?      ? 
1 1 1   14    4    0 o  196.340   3.2489  386.603   18.020  386.603   18.020  386.603   18.020  196.340   4.5947  196.340   4.5947 -0.000000 0.000000 
1 1 1   14    4    1 o  138.507   2.3116  192.101   6.4013  198.713   9.0800  185.568   9.0259  140.879   3.2226  136.135   3.3151 4.744308 4.623278 
1 1 1   14    4    2 o  160.096   3.4537  260.060   9.5027  263.032   10.965  251.094   19.045  162.072   3.3828  158.119   6.0224 3.953354 6.907438 
1 1 1   14    4    3 o  112.321   2.4694  128.091   5.3888  118.494   8.5378  134.447   6.9474  108.754   3.9253  115.888   2.9975 -7.134514 4.938894 
1 1 1   14    4    4 o  222.858   2.9863  497.879   12.560  497.344   21.705  498.148   15.401  222.687   4.8735  223.029   3.4527 -0.3419952 5.972588 
1 1 1   14    4    5 o  119.316   2.3568  143.307   5.3144  140.275   9.1116  144.870   6.5425  118.327   3.8502  120.306   2.7191 -1.979034 4.713551 
1 1 1   14    4    6 o   84.756   2.2152   71.850   3.5869   72.187   6.0513   71.668   4.4537   84.893   3.5641   84.619   2.6316 0.2740936 4.430372 
1 1 1   14    4    7 o   60.493   2.3380   37.147   2.7788   33.511   4.2230   39.924   3.6902   57.837   3.6508   63.149   2.9218 -5.311607 4.676015 
1 1 1   14    4    8 o   98.502   2.1643   97.264   4.2578  102.770   6.0028   91.690   6.0401  101.315   2.9624   95.690   3.1561 5.624962 4.328637 
1 1 1   14    4    9 o  214.831   2.6049  463.788   11.069  452.539   16.847  472.332   14.683  212.500   3.9641  217.161   3.3807 -4.661179 5.209882 
1 1 1   14    4   10 f  158.482   2.2801  251.080   7.1643  254.825   10.911  248.241   9.4990  159.505   3.4202  157.459   3.0163 2.046021 4.560260 
1 1 1   14    4   11 f   88.079   2.0036   77.958   3.4997   75.226   5.2519   80.140   4.6936   86.679   3.0295   89.479   2.6227 -2.800354 4.007111 
1 1 1   14    4   12 o  138.238   2.1669  193.066   5.9133  179.042   8.9230  204.047   7.8962  133.706   3.3368  142.771   2.7653 -9.065262 4.333763 
1 1 1   14    4   13 o  235.520   3.1519  558.396   13.995  549.665   24.145  562.812   17.174  234.018   5.1589  237.021   3.6228 -3.003067 6.303852 
1 1 1   14    4   14 o  218.895   2.9913  477.236   12.406  490.251   21.413  470.659   15.222  221.038   4.8437  216.752   3.5113 4.286255 5.982511 
1 1 1   14    4   15 o  109.256   2.3689  120.655   4.8964  116.198   8.3405  122.998   6.0484  107.670   3.8732  110.841   2.7284 -3.170578 4.737705 
1 1 1   14    4   16 o   97.004   2.2496   94.273   4.3572   94.638   5.9972   93.865   6.3411   97.208   3.0847   96.800   3.2753 0.4073029 4.499268 
1 1 1   14    4   17 o   70.157   2.2435   49.129   3.1384   47.188   4.2458   51.466   4.6598   68.638   3.0929   71.676   3.2506 -3.037842 4.486928 
1 1 1   14    4   18 o   58.147   2.4013   33.875   2.7792   33.828   3.7499   33.932   4.1397   58.108   3.2266   58.186   3.5573 -0.7745361E-01 4.802637 
1 1 1   14    4   19 o   51.122   2.2906   26.295   2.3198   25.335   3.4957   27.050   3.1011   50.278   3.4764   51.967   2.9837 -1.688999 4.581245 
1 1 1   14    4   20 o   77.836   2.0813   60.497   3.2215   62.471   4.8545   58.944   4.3063   78.961   3.0740   76.712   2.8068 2.248604 4.162670 
1 1 1   14    4   21 o  131.020   2.1914  172.306   5.6965  170.174   8.5891  173.980   7.6113  130.275   3.2966  131.765   2.8882 -1.489990 4.382813 
1 1 1   14    4   22 o  104.571   2.2881  109.636   4.7848  107.535   6.7184  111.798   6.8161  103.554   3.2439  105.588   3.2277 -2.034157 4.576139 
1 1 1   14    4   23 f   82.803   2.1537   68.787   3.5633   69.725   4.9526   67.780   5.1307   83.394   2.9694   82.212   3.1204 1.182121 4.307461 
1 1 1   14    4   24 o   50.418   2.8252   25.623   2.8402   26.485   3.9096   24.659   4.1330   51.332   3.8082   49.505   4.1743 1.826591 5.650403 
1 1 1   14    4   25 o   69.746   3.1007   47.710   4.2035   54.489   6.9782   43.850   5.2661   73.484   4.7481   66.008   3.9890 7.475929 6.201315 
1 1 1   14    4   26 o   47.315   2.9339   21.246   2.5865   26.238   4.7848   19.184   3.0744   50.958   4.6949   43.672   3.5199 7.286057 5.867816 
1 1 1   14    4   27 o   53.998   2.9483   29.061   3.1542   26.850   4.1321   32.148   4.8825   51.588   4.0049   56.407   4.3279 -4.818939 5.896627 
1 1 1   14    4   28 o   62.878   2.8447   39.696   3.5478   38.238   4.6876   41.652   5.4280   61.566   3.8070   64.190   4.2281 -2.624157 5.689462 
1 1 1   14    4   29 o   72.861   3.4528   55.275   4.6141   57.433   5.5823   50.621   8.1977   75.418   3.7009   70.304   5.8302 5.114494 6.905662 
1 1 1   14    4   30 o  120.073   3.4962  147.192   7.8375  147.976   9.5321  145.554   13.770  120.956   3.9403  119.190   5.7764 1.765625 6.992391 
1 1 1   14    4   31 o   84.853   3.4360   74.433   5.3935   76.192   6.5418   70.699   9.5307   86.769   3.7696   82.936   5.7458 3.833366 6.871992 
1 1 1   14    4   32 o   36.544   3.7788   12.612   2.5706   10.954   3.0416   16.758   4.8093   32.784   4.6388   40.303   5.9664 -7.518448 7.557573 
1 1 1   14    4   33 o  102.207   5.6390   0.0000   0.0000  ?   ?   107.713   11.527  ?   ?   102.207   5.6390      ?      ? 
1 1 1   14    4   34 o   21.218   4.9433   3.8773   2.0615   3.2153   2.3099   6.4686   4.5702   17.755   5.7263   24.682   8.0595 -6.927914 9.886653 
1 1 1   14    4   35 f   27.855   5.0405   8.2627   2.5567   7.9926   2.9597   9.0569   5.0755   27.255   5.6215   28.454   8.3681 -1.199320 10.08101 
1 1 1   14    4   36 o   44.725   4.0122   20.461   3.5889   20.461   3.5889  ?   ?    44.725   4.0122  ?   ?       ?      ? 
1 1 1   14    4   37 o   30.639   4.2294   9.0315   2.3231   7.1842   2.7311   13.866   4.4181   25.716   5.4735   35.562   6.4493 -9.846466 8.458867 
1 1 1   14    4   38 o   30.498   4.6529   9.6671   2.8381   9.6671   2.8381  ?   ?    30.498   4.6529  ?   ?       ?      ? 
1 1 1   14    4   39 o   86.415   3.9488   79.755   6.8115   81.221   9.4093   78.140   9.8732   87.445   5.3801   85.384   5.7816 2.060570 7.897657 
1 1 1   14    4   40 o   54.537   4.4425   33.047   4.7230   37.196   6.3380   27.865   7.0826   59.076   5.3643   49.998   7.0830 9.078789 8.885046 
1 1 1   14    4   41 o   13.388   4.0938   0.1082   1.8288  -0.2120   2.1618   0.9141   3.4295   11.402   4.9893   15.374   6.4919 -3.971358 8.187659 
1 1 1   14    4   42 o   28.127   5.0987   9.9848   2.9507   11.912   3.6779   6.5046   4.9429   32.627   5.8481   23.627   8.3537 8.999655 10.19730 
1 1 1   14    4   43 o   14.553   4.2681   0.9821   2.1092   2.1779   2.7561  -0.7082   3.2767   15.819   6.1164   13.287   5.9546 2.531448 8.536254 
1 1 1   14    4   44 o   38.958   4.2354   16.850   3.2214   16.001   4.0987   18.221   5.2105   38.116   5.3766   39.800   6.5459 -1.684414 8.470891 
1 1 1   14    4   45 o   33.249   4.7964   13.174   3.1355   15.425   4.4491   10.952   4.4195   36.856   6.0359   29.643   7.4559 7.212730 9.592805 
1 1 1   14    4   46 o   15.804   4.7598   1.4715   2.3567   2.1733   4.6926   1.2348   2.7253   17.524   7.5037   14.085   5.8581 3.439275 9.519557 
1 1 1   14    4   47 o   19.039   4.3915   4.3815   2.2352   6.5622   2.7630   0.2505   3.8027   23.400   5.9010   14.679   6.5053 8.720466 8.783037 
1 1 1   14    4   48 o   15.552   5.7696   2.6090   2.3868   2.6090   2.3868  ?   ?    15.552   5.7696  ?   ?       ?      ? 
1 1 1   14    4   49 o   13.695   4.4624  -0.8938   1.8820  -1.5601   2.0242   3.3529   5.1106   9.2114   4.3210   18.179   7.8091 -8.968061 8.924826 
1 1 1   14    5    0 o   31.471   3.2350   10.295   2.7763   10.295   2.7763   10.295   2.7763   31.471   4.5749   31.471   4.5749 -0.000000 0.000000 
1 1 1   14    5    1 o  296.509   4.1586  883.076   24.653  910.939   34.879  855.260   34.849  301.203   5.7900  291.815   5.9711 9.387970 8.317273 
1 1 1   14    5    2 f  118.954   3.1930  143.457   6.5336  145.036   7.5414  138.707   13.083  120.358   3.1329  117.550   5.5648 2.807892 6.386081 
1 1 1   14    5    3 o   52.630   3.7307   27.827   3.9058   28.115   5.2724   27.477   5.8145   52.942   4.9794   52.318   5.5569 0.6236191 7.461448 
1 1 1   14    5    4 o  134.058   3.2843  183.222   7.6211  174.165   15.052  186.344   8.8376  131.699   5.7145  136.417   3.2392 -4.718369 6.568700 
1 1 1   14    5    5 o  143.241   2.6256  205.513   7.3896  205.732   11.590  205.363   9.5923  143.281   4.0445  143.200   3.3492 0.8097839E-01 5.251204 
1 1 1   14    5    6 o  117.900   2.4548  138.469   5.6932  143.334   8.9656  135.182   7.3698  119.610   3.7478  116.190   3.1715 3.420090 4.909627 
1 1 1   14    5    7 o   88.480   2.3809   77.356   4.1158   73.761   5.2307   83.198   6.6691   85.830   3.0471   91.130   3.6591 -5.300049 4.761736 
1 1 1   14    5    8 o  112.037   2.4691  125.061   5.4106  122.606   6.9280  128.900   8.6633  110.653   3.1305  113.420   3.8191 -2.767342 4.938161 
1 1 1   14    5    9 o  309.974   3.5465  964.792   21.968  1008.78   31.018  920.519   31.116  317.094   4.8909  302.853   5.1372 14.24103 7.093087 
1 1 1   14    5   10 o   52.684   2.0803   27.812   2.1859   27.458   3.2019   28.121   2.9915   52.367   3.0572   53.001   2.8221 -0.6334991 4.160617 
1 1 1   14    5   11 o   61.361   2.0636   38.223   2.4958   33.444   3.7033   42.200   3.3783   57.790   3.2041   64.932   2.6014 -7.141281 4.127159 
1 1 1   14    5   12 o  102.701   2.0511  105.862   4.1780  103.441   6.2903  107.773   5.5889  101.639   3.0944  103.762   2.6931 -2.123001 4.102224 
1 1 1   14    5   13 o   75.043   2.3051   57.646   3.2657   52.472   5.4986   60.467   4.0592   72.364   3.7993   77.723   2.6113 -5.359146 4.610131 
1 1 1   14    5   14 o  167.985   2.6607  282.677   8.4529  283.125   14.556  282.449   10.383  168.028   4.3313  167.942   3.0913 0.8552551E-01 5.321312 
1 1 1   14    5   15 f  107.741   2.2548  116.179   4.8565  113.465   6.7426  119.104   7.0010  106.436   3.1674  109.046   3.2101 -2.610245 4.509696 
1 1 1   14    5   16 o  123.148   2.3075  151.915   5.6799  151.839   7.8981  151.997   8.1741  123.119   3.2075  123.176   3.3180 -0.5692291E-01 4.614904 
1 1 1   14    5   17 o  179.187   2.5929  321.836   9.2902  322.570   13.013  321.072   13.267  179.400   3.6269  178.974   3.7064 0.4262085 5.185717 
1 1 1   14    5   18 o  152.037   2.2734  231.821   6.8542  229.709   10.367  233.461   9.1355  151.403   3.4238  152.672   2.9919 -1.269485 4.546842 
1 1 1   14    5   19 o   30.790   3.6181   10.514   2.0222   13.075   2.6275   6.7936   3.1672   36.114   3.6378   25.466   6.2554 10.64864 7.236283 
1 1 1   14    5   20 o   56.369   2.4441   31.903   2.7294   32.188   3.6283   31.531   4.1424   56.670   3.2013   56.068   3.6942 0.6026955 4.888232 
1 1 1   14    5   21 o   69.085   2.2748   47.472   3.1283   44.035   4.1836   51.832   4.7117   66.275   3.1562   71.896   3.2767 -5.621170 4.549570 
1 1 1   14    5   22 o   75.843   2.5834   57.563   3.7626   57.137   4.6969   58.325   6.2864   75.490   3.1109   76.195   4.1252 -0.7049942 5.166721 
1 1 1   14    5   23 o  154.051   2.7852  239.098   8.3382  241.284   10.632  235.607   13.438  155.055   3.4286  153.046   4.3903 2.009644 5.570461 
1 1 1   14    5   24 o  104.508   3.2169  104.393   5.5525  100.306   6.2254  120.291   12.279   99.975   3.1135  109.042   5.6303 -9.067184 6.433810 
1 1 1   14    5   25 o   28.545   5.7650   8.4702   3.1695   8.5739   3.6625   8.1611   6.3247   28.477   6.5612   28.614   9.4811 -0.1363144 11.53004 
1 1 1   14    5   26 o  100.002   3.3505  101.963   6.4356   97.942   10.592  104.316   8.1029   98.265   5.3894  101.738   3.9822 -3.473625 6.701054 
1 1 1   14    5   27 o   63.462   3.4807   39.794   4.0143   38.419   4.7334   43.318   7.5763   61.727   3.8342   65.196   5.8104 -3.469585 6.961421 
1 1 1   14    5   28 o   33.115   3.9180   11.649   2.4575   13.011   3.2430   9.8117   3.7664   35.843   4.5240   30.388   6.3983 5.454748 7.836091 
1 1 1   14    5   29 o   19.198   4.8561   3.2853   2.0336   3.4424   2.2588   2.6133   4.6722   18.315   5.6260   20.081   7.9167 -1.765739 9.712193 
1 1 1   14    5   30 o   19.569   4.7097   3.5142   1.9846   3.3595   2.2824   3.9937   4.0180   18.148   5.6718   20.990   7.5205 -2.841373 9.419497 
1 1 1   14    5   31 o   70.009   3.3125   48.688   4.3347   46.556   5.2170   53.440   7.7899   67.806   3.8470   72.212   5.3937 -4.406685 6.625093 
1 1 1   14    5   32 o   81.190   3.8234   67.569   6.2035   65.517   8.5644   69.834   8.9977   79.914   5.3585   82.467   5.4553 -2.552826 7.646863 
1 1 1   14    5   33 o   27.643   4.6393   8.1415   2.3616   8.0180   2.8101   8.4383   4.3575   27.503   5.2979   27.783   7.6175 -0.2801476 9.278666 
1 1 1   14    5   34 o   64.723   4.0733   43.958   5.1936   52.300   7.3384   35.586   7.3512   71.181   5.1548   58.265   6.3085 12.91624 8.146674 
1 1 1   14    5   35 o   19.040   4.5361   3.7793   2.0702   4.7330   2.4291   1.2477   3.9576   20.948   5.6625   17.131   7.0881 3.817183 9.072231 
1 1 1   14    5   36 o   72.341   3.6269   56.514   4.7984   60.576   5.8612   48.257   8.3559   77.037   3.8041   67.645   6.1763 9.391335 7.253816 
1 1 1   14    5   37 o   45.620   4.1053   21.406   3.7457   21.406   3.7457  ?   ?    45.620   4.1053  ?   ?       ?      ? 
1 1 1   14    5   38 o   40.031   4.3221   16.587   3.4604   16.587   3.4604  ?   ?    40.031   4.3221  ?   ?       ?      ? 
1 1 1   14    5   39 o   13.962   4.1326  -0.0857   2.1729   2.3730   2.7420  -4.2367   3.5628   16.413   6.1651   11.510   5.5049 4.903678 8.265166 
1 1 1   14    5   40 o   56.814   4.2197   34.922   4.7766   38.707   6.8305   31.300   6.6822   60.022   5.6900   53.605   6.2328 6.417091 8.439425 
1 1 1   14    5   41 f   36.037   4.7873   16.818   3.1473   21.882   3.9954   8.5361   5.1092   45.625   4.3786   26.450   8.5149 19.17490 9.574692 
1 1 1   14    5   42 o   34.494   4.5806   14.064   2.9362   15.790   3.7321   11.262   4.7568   38.482   4.8492   30.506   7.7726 7.975981 9.161247 
1 1 1   14    5   43 o   25.144   6.3710   7.3991   3.2092   7.3991   3.2092  ?   ?    25.144   6.3710  ?   ?       ?      ? 
1 1 1   14    5   44 o   22.098   5.0024   5.8848   2.4667   6.1771   3.0525   5.3346   4.1877   22.840   6.4179   21.357   7.6752 1.482904 10.00489 
1 1 1   14    5   45 o   24.404   4.7026   6.9035   2.3375   5.4791   2.9970   9.1160   3.7350   21.437   6.4596   27.371   6.8360 -5.933805 9.405203 
1 1 1   14    5   46 o   20.900   4.7646   5.3252   2.2357   4.8482   2.9161   6.0054   3.4822   19.981   6.4329   21.819   7.0301 -1.838139 9.529139 
1 1 1   14    5   47 o   12.197   3.7899  -0.4627   1.8470   1.3753   2.7215  -2.0321   2.5148   14.209   5.8783   10.186   4.7854 4.023038 7.579882 
1 1 1   14    5   48 o   34.417   4.9559   13.399   3.4113   13.399   3.4113  ?   ?    34.417   4.9559  ?   ?       ?      ? 
1 1 1   14    5   49 o   11.320   3.4798  -0.8725   1.6262   1.9220   2.3604  -3.3972   2.2436   14.222   5.6206   8.4183   4.1043 5.803565 6.959579 
1 1 1   14    6    0 o  140.931   2.8643  199.312   11.397  199.312   11.397  199.312   11.397  140.931   4.0507  140.931   4.0507 -0.000000 0.000000 
1 1 1   14    6    1 o  188.137   3.1984  355.204   12.014  380.170   17.026  330.444   16.955  194.744   4.3713  181.531   4.6701 13.21344 6.396736 
1 1 1   14    6    2 o  180.130   3.6689  330.862   11.408  315.085   22.631  336.236   13.209  177.045   6.3914  183.216   3.6046 -6.170258 7.337822 
1 1 1   14    6    3 o  158.734   4.2081  253.083   13.357  245.933   18.778  260.405   19.002  156.459   6.0010  161.009   5.9010 -4.550232 8.416280 
1 1 1   14    6    4 o  185.084   3.5450  334.587   11.557  362.986   22.960  324.949   13.375  190.067   6.0399  180.100   3.7132 9.966309 7.090026 
1 1 1   14    6    5 o  315.921   3.9528  998.866   24.522  1019.80   38.708  984.830   31.694  318.557   6.0755  313.284   5.0584 5.273224 7.905600 
1 1 1   14    6    6 o  234.102   3.2910  549.919   15.076  550.954   19.419  548.347   23.916  234.451   4.1415  233.752   5.1157 0.6983643 6.581996 
1 1 1   14    6    7 o  106.465   2.4599  113.529   5.1273  113.497   6.6075  113.577   8.1290  106.464   3.1031  106.466   3.8176 -0.1472473E-02 4.919747 
1 1 1   14    6    8 o  184.853   2.9275  343.584   10.569  347.597   13.599  337.462   16.795  186.269   3.6502  183.438   4.5778 2.831528 5.854966 
1 1 1   14    6    9 o  185.094   2.5868  343.184   9.5742  333.800   13.465  352.779   13.616  182.533   3.6885  187.656   3.6278 -5.123184 5.173622 
1 1 1   14    6   10 o  173.438   2.5308  301.270   8.7780  296.122   12.318  306.581   12.512  171.933   3.5823  174.943   3.5760 -3.010635 5.061681 
1 1 1   14    6   11 o  358.693   3.9579  1292.36   28.386  1322.28   40.071  1262.21   40.218  362.882   5.5211  354.504   5.6725 8.378693 7.915824 
1 1 1   14    6   12 o  189.787   2.9593  361.967   11.014  356.392   17.304  365.764   14.281  188.508   4.5896  191.065   3.7372 -2.556335 5.918690 
1 1 1   14    6   13 o   67.193   2.5341   44.990   3.3836   47.293   5.1330   43.220   4.4997   68.700   3.7358   65.686   3.4251 3.013863 5.068283 
1 1 1   14    6   14 o  182.667   2.9046  333.731   10.431  338.899   16.385  330.209   13.526  183.812   4.4571  181.523   3.7258 2.288879 5.809268 
1 1 1   14    6   15 o  102.218   2.2818  104.833   4.6567  108.933   6.4859  100.471   6.6900  104.290   3.1096  100.146   3.3401 4.144287 4.563521 
1 1 1   14    6   16 o   37.020   2.9895   13.991   2.1654   15.247   2.8661   12.320   3.3051   39.004   3.6742   35.036   4.7168 3.968246 5.978920 
1 1 1   14    6   17 o  281.917   3.3211  797.960   18.722  808.590   26.375  787.162   26.581  283.822   4.6464  280.013   4.7465 3.808990 6.642128 
1 1 1   14    6   18 o   30.150   3.3951   9.4967   1.9198   10.250   2.4699   8.3468   3.0514   31.973   3.8625   28.328   5.5846 3.644480 6.790218 
1 1 1   14    6   19 o   97.591   2.2553   95.465   4.3899   95.914   5.9979   94.947   6.4424   97.845   3.0650   97.336   3.3094 0.5093002 4.510665 
1 1 1   14    6   20 o  110.332   2.2968  122.133   5.0624  124.498   7.0360  119.595   7.2892  111.448   3.1566  109.216   3.3371 2.231361 4.593513 
1 1 1   14    6   21 o  104.736   2.2765  110.068   4.7617  111.531   6.5838  108.464   6.8950  105.474   3.1211  103.997   3.3150 1.477058 4.553048 
1 1 1   14    6   22 o  145.371   2.6925  210.979   7.6129  207.143   9.6558  217.280   12.376  143.699   3.3597  147.042   4.2084 -3.343140 5.385003 
1 1 1   14    6   23 o  107.255   2.5094  113.648   5.2156  108.386   6.5383  122.854   8.6486  103.943   3.1451  110.567   3.9110 -6.624207 5.018745 
1 1 1   14    6   24 o   52.144   3.0733   27.347   3.1400   27.193   4.0482   27.580   4.9749   51.997   3.8928   52.291   4.7569 -0.2946701 6.146687 
1 1 1   14    6   25 o   81.859   3.3922   67.717   5.4326   67.454   8.6173   67.890   6.9986   81.643   5.2774   82.075   4.2635 -0.4322891 6.784471 
1 1 1   14    6   26 o   27.971   4.4219   8.2583   2.6016   3.5922   3.6632   13.007   3.6954   20.122   7.1837   35.820   5.1582 -15.69794 8.843793 
1 1 1   14    6   27 o  138.962   3.6362  197.305   9.4426  199.665   11.512  192.455   16.506  140.623   4.0934  137.301   6.0109 3.322296 7.272334 
1 1 1   14    6   28 o   18.760   4.4391   2.7975   1.9731   1.3138   2.4588   5.4813   3.3069   14.640   5.7521   22.880   6.7628 -8.240228 8.878150 
1 1 1   14    6   29 o   85.129   3.3866   73.621   5.3970   73.524   6.5683   73.821   9.4691   85.289   3.8506   84.969   5.5721 0.3206329 6.773157 
1 1 1   14    6   30 o   95.026   3.3170   89.855   5.9245   86.203   7.1720   97.701   10.512   92.304   3.8850   97.748   5.3773 -5.443848 6.633904 
1 1 1   14    6   31 o   79.504   3.3684   63.541   5.0548   61.766   6.1621   67.190   8.8380   78.070   3.9465   80.938   5.4597 -2.868042 6.736733 
1 1 1   14    6   32 o   42.627   4.3848   18.855   3.7260   19.479   5.1247   18.156   5.4269   43.446   5.8978   41.808   6.4902 1.637478 8.769657 
1 1 1   14    6   33 o   10.546   3.4531  -1.6238   1.6381  -0.4532   1.8701  -5.4843   3.3960   10.483   4.6133   10.609   5.1394 -0.1254845 6.906276 
1 1 1   14    6   34 o   23.812   5.2959   5.9282   2.8240   4.7126   3.7913   7.4433   4.2325   21.574   7.3407   26.049   7.6355 -4.475237 10.59183 
1 1 1   14    6   35 o   51.300   3.6667   27.507   3.4547   27.859   4.1588   26.724   6.2057   52.212   3.9826   50.389   6.1578 1.822891 7.333469 
1 1 1   14    6   36 o   40.463   3.8278   16.572   2.8543   15.805   3.3964   18.415   5.2663   39.219   4.3301   41.707   6.3133 -2.488842 7.655596 
1 1 1   14    6   37 o   18.369   5.9491   3.5238   2.4913   3.5238   2.4913  ?   ?    18.369   5.9491  ?   ?       ?      ? 
1 1 1   14    6   38 o   38.053   4.3448   15.014   3.3067   15.014   3.3067  ?   ?    38.053   4.3448  ?   ?       ?      ? 
1 1 1   14    6   39 o   46.446   4.8418   24.419   4.2737   26.944   5.7049   21.189   6.4515   50.132   5.6899   42.761   7.8358 7.370670 9.683690 
1 1 1   14    6   40 o   14.641   4.6056  -0.6408   2.6355  -0.1948   4.2676  -0.9158   3.3508   15.822   6.9660   13.459   6.0268 2.363100 9.211225 
1 1 1   14    6   41 o   17.028   4.7247   2.1909   2.4521   3.7038   3.2648   0.2328   3.7142   18.912   6.7788   15.145   6.5833 3.767212 9.449451 
1 1 1   14    6   42 o   27.694   4.5684   9.4576   2.7800   13.922   3.6836   3.5504   4.2373   35.977   5.1195   19.412   7.5678 16.56413 9.136806 
1 1 1   14    6   43 o   21.447   4.9022   5.0815   2.4008   3.6453   3.1044   7.2188   3.7869   18.458   6.6107   24.436   7.2406 -5.978378 9.804500 
1 1 1   14    6   44 o   15.974   4.6076   1.8807   2.2629   2.1029   2.8062   1.4676   3.8262   15.675   6.1488   16.273   6.8637 -0.5987911 9.215140 
1 1 1   14    6   45 o   14.005   4.0374   0.8302   1.9201   2.7496   2.6646  -1.2431   2.7693   16.427   6.0958   11.584   5.2956 4.843109 8.074739 
1 1 1   14    6   46 o   13.775   4.0530   1.0910   1.8698   1.8419   2.5743   0.2527   2.7202   14.693   5.8498   12.856   5.6113 1.837021 8.105987 
1 1 1   14    6   47 o   28.067   7.2537   10.270   4.1001   10.270   4.1001  ?   ?    28.067   7.2537  ?   ?       ?      ? 
1 1 1   14    6   48 o   17.939   6.7209   3.7754   3.2546   3.7754   3.2546  ?   ?    17.939   6.7209  ?   ?       ?      ? 
1 1 1   14    6   49 o   17.138   4.4355   3.3851   2.0021   2.3107   2.6709   4.7631   3.0249   15.099   5.9752   19.177   6.5569 -4.077683 8.871059 
1 1 1   14    7    0 o  111.721   2.6848  125.366   8.4623  125.366   8.4623  125.366   8.4623  111.721   3.7968  111.721   3.7968 -0.000000 0.000000 
1 1 1   14    7    1 o   50.034   3.1827   26.297   2.7739   22.629   5.2789   27.696   3.2603   47.474   5.5598   52.594   3.0995 -5.119808 6.365384 
1 1 1   14    7    2 o   49.689   2.9249   24.040   2.6535   26.471   4.9877   23.080   3.1337   51.370   4.8547   48.007   3.2638 3.362598 5.849804 
1 1 1   14    7    3 o   91.298   2.9579   83.245   4.7799   84.202   9.2697   82.898   5.5789   91.605   5.0596   90.991   3.0656 0.6133804 5.915858 
1 1 1   14    7    4 o  102.649   3.7179  105.639   7.6169   96.449   10.586  115.505   10.968   98.015   5.4001  107.284   5.1117 -9.268509 7.435769 
1 1 1   14    7    5 f  172.080   2.8311  297.362   9.5530  293.693   15.024  299.852   12.377  171.150   4.3892  173.011   3.5770 -1.861588 5.662162 
1 1 1   14    7    6 o  220.361   3.2488  494.705   13.893  522.666   17.919  452.567   21.998  228.377   3.9231  212.345   5.1797 16.03230 6.497671 
1 1 1   14    7    7 o   23.721   3.8810   6.2467   1.7926   7.4114   2.2024   3.9613   3.0852   27.193   4.0496   20.248   6.6219 6.945627 7.762045 
1 1 1   14    7    8 o  108.070   2.5085  117.757   5.2745  120.437   6.7630  113.596   8.4272  109.673   3.0833  106.468   3.9576 3.204750 5.016928 
1 1 1   14    7    9 o  106.842   2.2375  114.435   4.7755  119.448   6.7059  109.277   6.8023  109.222   3.0699  104.461   3.2559 4.761627 4.474918 
1 1 1   14    7   10 o   79.058   2.2054   62.711   3.4799   66.249   4.8711   59.022   4.9732   81.344   2.9941   76.771   3.2389 4.572960 4.410828 
1 1 1   14    7   11 o  104.789   2.2430  110.300   4.6825  120.776   6.5947   99.649   6.6497  109.830   3.0022   99.748   3.3332 10.08199 4.485964 
1 1 1   14    7   12 o   50.971   2.8026   25.460   2.8249   30.537   4.3995   21.898   3.6848   55.198   3.9852   46.744   3.9415 8.454296 5.605103 
1 1 1   14    7   13 o   27.341   3.5085   7.6598   1.8708   6.9403   2.6637   8.3601   2.6280   25.812   5.3406   28.869   4.5515 -3.056551 7.017051 
1 1 1   14    7   14 o   88.531   2.2283   78.492   3.9397   78.368   5.4255   78.631   5.7300   88.460   3.0667   88.601   3.2336 -0.1410675 4.456528 
1 1 1   14    7   15 o   28.287   3.3471   7.8678   1.8165   6.0966   2.3461   10.518   2.8701   24.193   5.0171   32.380   4.4318 -8.187294 6.694199 
1 1 1   14    7   16 o  117.112   2.2907  137.216   5.3610  133.042   7.4010  141.823   7.7759  115.242   3.2111  118.981   3.2677 -3.738884 4.581364 
1 1 1   14    7   17 o  259.635   3.1306  676.373   16.255  662.774   22.858  690.286   23.120  256.991   4.4472  262.279   4.4075 -5.287781 6.261288 
1 1 1   14    7   18 o  181.766   2.6091  331.203   9.4827  330.398   13.257  332.046   13.570  181.545   3.6511  181.987   3.7282 -0.4426422 5.218247 
1 1 1   14    7   19 o  134.402   2.3759  181.156   6.3816  183.602   8.8877  178.553   9.1687  135.346   3.2833  133.458   3.4351 1.888184 4.751838 
1 1 1   14    7   20 o  128.863   2.3321  166.525   6.0067  167.023   8.3555  165.994   8.6412  129.069   3.2369  128.658   3.3582 0.4109802 4.664199 
1 1 1   14    7   21 o   43.511   3.1280   18.917   2.5207   18.733   3.0311   19.331   4.5392   43.211   3.5073   43.811   5.1804 -0.6001358 6.256067 
1 1 1   14    7   22 o   70.254   2.5162   47.277   3.3820   42.377   4.1292   57.262   5.8946   65.003   3.1762   75.505   3.9035 -10.50242 5.032433 
1 1 1   14    7   23 o  145.223   3.7839  213.470   10.112  214.240   12.141  211.726   18.272  145.934   4.1597  144.512   6.3220 1.420944 7.567775 
1 1 1   14    7   24 o  132.867   3.5966  182.000   9.0813  165.920   15.071  191.167   11.379  127.934   5.8901  137.799   4.1289 -9.864380 7.193118 
1 1 1   14    7   25 o   82.031   3.1848   68.396   4.6695   66.823   8.8281   69.006   5.5022   81.200   5.4360   82.862   3.3201 -1.661743 6.369675 
1 1 1   14    7   26 o   70.294   3.1268   48.670   4.0001   52.994   7.5343   46.974   4.7203   72.269   5.2127   68.318   3.4547 3.951508 6.253532 
1 1 1   14    7   27 o   27.849   4.2579   8.5917   2.2722   10.016   2.8594   6.1518   3.7429   31.455   4.5451   24.243   7.2015 7.212605 8.515818 
1 1 1   14    7   28 o   74.737   3.5219   57.090   4.7964   57.516   5.7251   56.086   8.7848   75.469   3.7930   74.004   5.9353 1.464821 7.043773 
1 1 1   14    7   29 o   21.254   4.5757   4.4737   2.0412   3.8969   2.5196   5.5753   3.4820   19.434   5.9363   23.074   6.9647 -3.640474 9.151326 
1 1 1   14    7   30 o   58.211   3.3609   32.904   3.6796   30.090   4.4208   39.252   6.6388   54.490   4.0565   61.931   5.3598 -7.440639 6.721814 
1 1 1   14    7   31 o  121.904   4.0626  152.850   9.9040  151.433   13.894  154.314   14.122  121.341   5.7250  122.466   5.7657 -1.124588 8.125210 
1 1 1   14    7   32 o   24.612   4.8470   6.8120   2.4696   7.8451   3.0016   4.6475   4.3448   27.110   5.7146   22.114   7.8306 4.996269 9.694097 
1 1 1   14    7   33 o   76.256   3.3467   58.374   4.7811   56.206   5.7761   63.092   8.5209   74.354   3.8842   78.158   5.4510 -3.804688 6.693362 
1 1 1   14    7   34 o   35.871   4.9004   14.045   3.4173   15.908   4.6799   11.918   5.0018   39.023   5.9963   32.720   7.7523 6.302437 9.800710 
1 1 1   14    7   35 o   15.670   4.4819  -0.8242   1.8312  -2.0326   2.0155   4.8916   4.3835   9.1661   4.3019   22.174   7.8640 -13.00790 8.963790 
1 1 1   14    7   36 o   40.340   3.8719   16.838   2.8774   16.540   3.4462   17.523   5.2285   40.101   4.2970   40.579   6.4423 -0.4782486 7.743856 
1 1 1   14    7   37 o   39.801   4.6748   16.429   3.7212   16.429   3.7212  ?   ?    39.801   4.6748  ?   ?       ?      ? 
1 1 1   14    7   38 o   13.100   5.3941   0.7490   2.2778   0.7490   2.2778  ?   ?    13.100   5.3941  ?   ?       ?      ? 
1 1 1   14    7   39 o   47.919   4.5430   25.344   4.2874   27.033   5.7405   23.214   6.4473   50.166   5.7215   45.672   7.0582 4.493690 9.085949 
1 1 1   14    7   40 o   89.393   4.3082   86.729   7.6782   96.697   11.233   77.986   10.520   94.362   5.9519   84.424   6.2303 9.938972 8.616359 
1 1 1   14    7   41 f   44.438   4.3360   20.222   3.7160   15.895   4.5869   28.484   6.3386   38.072   6.0239   50.803   6.2384 -12.73134 8.672089 
1 1 1   14    7   42 o   16.983   4.9102   0.7289   2.8471  -2.4819   3.8111   4.7838   4.2828   12.986   6.0447   20.980   7.7395 -7.993104 9.820314 
1 1 1   14    7   43 o   27.438   5.4947   9.3241   3.2328   6.9203   4.4895   11.913   4.6591   23.726   7.9880   31.151   7.5469 -7.424471 10.98931 
1 1 1   14    7   44 o   26.144   5.4805   8.8734   3.2185   5.8960   5.0905   10.856   4.1542   22.331   8.3977   29.956   7.0443 -7.625149 10.96098 
1 1 1   14    7   45 o   15.811   4.7729   1.2575   2.6829   0.2411   4.1201   2.0058   3.5352   15.316   6.7816   16.305   6.7180 -0.9890385 9.545766 
1 1 1   14    7   46 o   10.154   3.4801  -2.8642   1.7178  -2.2192   3.5804  -3.0571   1.9578   12.352   5.7857   7.9552   3.8691 4.396859 6.960170 
1 1 1   14    7   47 o   17.631   7.3216   3.0258   4.2467   3.0258   4.2467  ?   ?    17.631   7.3216  ?   ?       ?      ? 
1 1 1   14    7   48 f   14.699   4.3198   1.5174   2.1627  -0.2579   3.4847   2.6296   2.7582   13.513   6.0944   15.885   6.1237 -2.372181 8.639502 
1 1 1   14    8    0 o  254.575   3.7946  650.213   27.296  650.213   27.296  650.213   27.296  254.575   5.3664  254.575   5.3664 -0.000000 0.000000 
1 1 1   14    8    1 f  187.865   3.2022  353.950   12.030  359.549   17.000  348.332   17.028  189.359   4.4888  186.372   4.5682 2.986221 6.404459 
1 1 1   14    8    2 o  189.209   2.9331  359.477   10.875  355.626   17.146  362.069   14.067  188.314   4.5524  190.104   3.6998 -1.789139 5.866254 
1 1 1   14    8    3 o  171.286   3.6977  308.513   10.770  267.618   21.290  322.579   12.486  163.115   6.5260  179.456   3.4789 -16.34120 7.395397 
1 1 1   14    8    4 o  187.259   3.8342  343.979   13.627  327.622   16.627  377.436   23.779  180.741   4.5998  193.777   6.1358 -13.03577 7.668489 
1 1 1   14    8    5 o  144.301   2.8924  208.710   8.3395  196.688   11.711  221.079   11.879  140.078   4.1801  148.524   3.9989 -8.446747 5.784853 
1 1 1   14    8    6 o  124.015   2.7981  154.147   6.9391  155.610   9.7587  152.651   9.8691  124.613   3.9156  123.417   3.9983 1.196236 5.596259 
1 1 1   14    8    7 o  161.265   3.0386  260.808   9.7968  265.328   13.750  256.148   13.962  162.691   4.2259  159.839   4.3675 2.852707 6.077234 
1 1 1   14    8    8 o  182.131   2.8905  330.757   10.360  341.862   16.286  323.208   13.428  184.652   4.4099  179.610   3.7380 5.041901 5.781041 
1 1 1   14    8    9 o   86.697   2.4093   75.779   4.1095   72.357   6.3353   78.265   5.3995   84.983   3.7274   88.412   3.0536 -3.428749 4.818524 
1 1 1   14    8   10 o  214.646   2.8019  461.694   12.028  458.604   16.922  464.849   17.100  213.921   3.9551  215.371   3.9698 -1.449738 5.603769 
1 1 1   14    8   11 o  140.059   2.3886  196.612   6.6866  202.439   9.3883  190.614   9.5257  142.171   3.3018  137.947   3.4527 4.224564 4.777293 
1 1 1   14    8   12 o  108.377   2.5270  117.101   5.3875  120.811   8.4765  114.586   6.9784  109.793   3.8602  106.960   3.2621 2.832382 5.054012 
1 1 1   14    8   13 o  115.997   2.5585  134.083   5.8320  138.747   9.2138  130.965   7.5332  117.650   3.9158  114.343   3.2941 3.307137 5.117067 
1 1 1   14    8   14 o   23.330   3.6669   6.2655   1.7533   8.7556   2.2413   2.3392   2.8144   29.556   3.7917   17.104   6.2776 12.45172 7.333811 
1 1 1   14    8   15 o  112.006   2.2348  125.337   4.9964  114.885   6.8906  136.925   7.2555  107.091   3.2171  116.921   3.1027 -9.829132 4.469573 
1 1 1   14    8   16 o   45.015   2.6619   20.240   2.3595   19.904   3.0661   20.729   3.6947   44.568   3.4398   45.463   4.0634 -0.8946686 5.323866 
1 1 1   14    8   17 o   89.277   2.3028   80.067   4.0971   82.879   5.6248   76.890   5.9799   90.959   3.0919   87.594   3.4134 3.364899 4.605585 
1 1 1   14    8   18 o  116.333   2.6215  135.533   5.8898  135.069   7.4155  136.326   9.6938  116.104   3.1935  116.563   4.1582 -0.4587097 5.242979 
1 1 1   14    8   19 o   77.918   2.2369   60.553   3.4719   57.711   4.6657   64.079   5.1971   75.885   3.0742   79.952   3.2502 -4.067329 4.473727 
1 1 1   14    8   20 o   78.925   2.2948   62.637   3.6082   64.825   4.9428   60.142   5.2793   80.416   3.0733   77.435   3.4089 2.980804 4.589684 
1 1 1   14    8   21 o  120.625   2.5687  145.655   5.9868  144.588   7.5357  147.479   9.8578  120.083   3.1377  121.167   4.0679 -1.083847 5.137372 
1 1 1   14    8   22 o  124.444   2.8793  155.654   7.1611  155.566   9.9406  155.749   10.325  124.419   3.9948  124.469   4.1477 -0.4957581E-01 5.758611 
1 1 1   14    8   23 f   37.908   3.5485   14.580   2.6174   14.847   3.3536   14.165   4.1869   38.396   4.3670   37.420   5.5944 0.9760246 7.097061 
1 1 1   14    8   24 o   44.448   4.0496   19.779   3.5742   23.375   5.3761   16.930   4.7848   48.039   5.5956   40.858   5.8554 7.181190 8.099201 
1 1 1   14    8   25 o   89.550   3.1845   80.073   5.1773   83.181   9.6865   78.830   6.1257   90.573   5.3474   88.528   3.4598 2.045059 6.369006 
1 1 1   14    8   26 o   19.466   4.3205   3.7128   1.9437   2.2122   2.7363   5.2412   2.7616   16.640   6.1767   22.293   6.0429 -5.653683 8.641091 
1 1 1   14    8   27 o   16.132   4.1613   2.0808   1.7774   3.0060   2.5357   1.1870   2.4922   17.738   6.0033   14.526   5.7644 3.212703 8.322684 
1 1 1   14    8   28 o   37.514   3.3148   14.301   2.4855   14.551   3.4741   14.039   3.5574   37.862   4.5878   37.165   4.7859 0.6970711 6.629655 
1 1 1   14    8   29 o  115.568   2.9212  135.691   6.7287  144.219   9.3528  126.541   9.6877  119.418   3.9160  111.719   4.3357 7.699059 5.842404 
1 1 1   14    8   30 o   34.238   4.3658   12.081   2.7257   11.681   3.2919   12.951   4.8611   33.842   4.8636   34.633   7.2517 -0.7908745 8.731655 
1 1 1   14    8   31 o  120.304   4.0816  149.181   9.8051  157.776   13.819  140.467   13.915  123.913   5.5760  116.695   5.9619 7.218124 8.163108 
1 1 1   14    8   32 o   35.621   4.5556   14.340   2.8730   15.882   3.4914   11.108   5.0562   39.480   4.4217   31.762   7.9664 7.717596 9.111294 
1 1 1   14    8   33 o   48.717   4.4722   25.003   4.3122   21.124   6.1163   28.837   6.0807   44.753   6.8334   52.682   5.7711 -7.929337 8.944359 
1 1 1   14    8   34 o   60.811   4.0665   38.664   4.9281   41.072   6.8518   36.083   7.0932   62.906   5.4460   58.716   6.0403 4.190113 8.132945 
1 1 1   14    8   35 o   63.463   4.0155   42.020   5.0838   38.073   7.0276   46.353   7.3633   60.269   5.8302   66.658   5.5232 -6.388729 8.030994 
1 1 1   14    8   36 o   16.609   6.6282   1.7966   3.3121   1.7966   3.3121  ?   ?    16.609   6.6282  ?   ?       ?      ? 
1 1 1   14    8   37 o   36.913   6.8417   15.101   4.8614   15.101   4.8614  ?   ?    36.913   6.8417  ?   ?       ?      ? 
1 1 1   14    8   38 o   52.938   7.4683   31.294   7.9071   31.294   7.9071  ?   ?    52.938   7.4683  ?   ?       ?      ? 
1 1 1   14    8   39 o   38.818   8.0196   0.0000   0.0000  ?   ?    17.699   6.0140  ?   ?    38.818   8.0196      ?      ? 
1 1 1   14    8   40 o   14.922   6.7353   0.0000   0.0000  ?   ?   -1.1681   4.2645  ?   ?    14.922   6.7353      ?      ? 
1 1 1   14    8   41 o   82.665   4.3809   75.268   7.2366   72.593   9.9817   78.232   10.507   81.178   6.1480   84.152   6.2427 -2.973808 8.761772 
1 1 1   14    8   42 o   54.651   3.8577   30.714   4.0619   25.939   4.9912   40.079   6.9895   49.021   5.0908   60.280   5.7975 -11.25888 7.715412 
1 1 1   14    8   43 o   27.950   5.1974   8.9033   3.0213   5.5253   3.8626   14.228   4.8494   21.615   7.4092   34.285   7.2909 -12.66905 10.39488 
1 1 1   14    8   44 o   14.215   4.4277   0.0254   2.4428   0.4188   3.2322  -0.4985   3.7304   14.219   6.1605   14.211   6.3613 0.8219719E-02 8.855390 
1 1 1   14    8   45 o   18.338   4.8517   3.6712   2.4143   4.3033   3.4145   3.0392   3.4142   19.258   6.9295   17.417   6.7925 1.840309 9.703431 
1 1 1   14    8   46 o   21.509   4.0820   4.0551   2.3883   11.400   3.5857  -1.8011   3.2019   31.069   5.9841   11.948   5.5534 19.12095 8.163928 
1 1 1   14    8   47 o   22.991   7.2342   7.0603   3.7048   7.0603   3.7048  ?   ?    22.991   7.2342  ?   ?       ?      ? 
1 1 1   14    8   48 o   14.648   4.2996   1.2488   2.1250   3.1238   3.1794  -0.2651   2.8569   16.901   6.5622   12.396   5.5574 4.505189 8.599267 
1 1 1   14    9    0 o   27.782   4.1832   8.6999   2.8877   8.6999   2.8877   8.6999   2.8877   27.782   5.9159   27.782   5.9159 -0.000000 0.000000 
1 1 1   14    9    1 o  212.246   3.4006  451.942   14.434  458.171   20.405  445.705   20.421  213.715   4.7740  210.777   4.8442 2.937149 6.801230 
1 1 1   14    9    2 o   96.947   2.4471   95.058   4.6262   98.581   5.9789   89.802   7.3027   99.226   3.0128   94.667   3.8570 4.558716 4.894245 
1 1 1   14    9    3 o  138.000   2.6254  191.678   7.0797  195.064   9.1336  186.582   11.205  139.563   3.2722  136.437   4.1064 3.125595 5.250710 
1 1 1   14    9    4 o  136.479   2.5879  186.733   6.9166  187.236   8.9246  185.977   10.945  136.735   3.2635  136.223   4.0172 0.5116272 5.175700 
1 1 1   14    9    5 o  239.784   4.4284  572.747   20.091  562.016   24.588  594.305   34.852  236.634   5.1953  242.934   7.1731 -6.299454 8.856886 
1 1 1   14    9    6 o  111.924   2.7523  125.491   6.1599  122.769   8.6309  128.318   8.7944  110.687   3.8988  113.162   3.8858 -2.474388 5.504503 
1 1 1   14    9    7 o  192.119   3.2346  370.077   12.427  362.537   17.456  377.827   17.697  190.133   4.5904  194.105   4.5585 -3.971817 6.469249 
1 1 1   14    9    8 o  155.747   2.6938  241.146   8.2710  253.991   12.974  232.351   10.736  159.192   4.0748  152.302   3.5244 6.889481 5.387550 
1 1 1   14    9    9 o  156.723   2.7704  245.959   8.5516  247.173   13.320  245.108   11.154  157.023   4.2415  156.423   3.5652 0.6004639 5.540870 
1 1 1   14    9   10 o  253.781   3.4478  642.664   17.213  665.515   27.100  627.210   22.286  257.472   5.2628  250.091   4.4556 7.381180 6.895600 
1 1 1   14    9   11 o  210.061   3.0891  441.958   12.755  445.428   20.010  439.583   16.554  210.701   4.7484  209.421   3.9524 1.280075 6.178111 
1 1 1   14    9   12 o  100.867   3.2764  104.150   5.7025   97.963   11.282  106.273   6.6089   98.727   5.7138  103.007   3.2080 -4.279404 6.552799 
1 1 1   14    9   13 o   78.874   3.3437   63.807   4.5632   59.681   8.9773   65.244   5.2988   77.045   5.8260   80.704   3.2829 -3.659691 6.687312 
1 1 1   14    9   14 o   64.635   2.5456   41.887   3.2842   41.529   4.7865   42.206   4.5145   64.369   3.7180   64.901   3.4780 -0.5319977 5.091124 
1 1 1   14    9   15 o   17.290   3.9100   2.7188   1.8117   4.8657   2.2507  -1.2317   3.0531   21.576   5.2568   13.003   5.7894 8.573350 7.819947 
1 1 1   14    9   16 o  101.699   2.5082  104.219   5.0465   99.514   7.6240  107.887   6.7326   99.626   3.8263  103.771   3.2440 -4.144867 5.016368 
1 1 1   14    9   17 o  110.211   2.5597  121.962   5.5853  120.311   8.4944  123.220   7.4130  109.532   3.8776  110.889   3.3426 -1.356422 5.119411 
1 1 1   14    9   18 o   90.096   2.5558   81.775   4.5742   77.683   6.7748   85.202   6.2011   87.998   3.8494   92.194   3.3631 -4.195129 5.111554 
1 1 1   14    9   19 o  227.142   3.2018  520.614   14.294  507.171   22.229  530.093   18.666  224.519   4.9503  229.765   4.0619 -5.245987 6.403500 
1 1 1   14    9   20 o   63.755   2.9547   40.359   3.7190   38.056   4.8297   43.714   5.8292   61.564   3.9225   65.946   4.4197 -4.382145 5.909303 
1 1 1   14    9   21 o   28.505   3.9062   7.4753   2.1067   5.2364   2.5656   12.110   3.6914   22.352   5.7162   34.659   5.3254 -12.30730 7.812447 
1 1 1   14    9   22 o   51.807   4.9390   26.042   4.9878   21.898   6.2569   33.266   8.2611   46.440   6.7366   57.174   7.2246 -10.73392 9.878098 
1 1 1   14    9   23 o   19.268   5.1413   2.4571   2.7361   4.3057   4.1889   1.0814   3.6135   21.825   7.6928   16.711   6.8228 5.114365 10.28251 
1 1 1   14    9   24 o  145.599   3.5124   0.0000   0.0000  ?   ?   213.143   10.228  ?   ?   145.599   3.5124      ?      ? 
1 1 1   14    9   25 o   76.219   3.4124   0.0000   0.0000  ?   ?    58.448   5.2018  ?   ?    76.219   3.4124      ?      ? 
1 1 1   14    9   26 o  119.360   3.3876  146.406   7.1089  140.003   13.705  148.762   8.3150  117.164   5.8486  121.556   3.4202 -4.391563 6.775223 
1 1 1   14    9   27 o   22.578   4.8274   5.5304   2.4659   2.4949   4.2607   7.0592   3.0237   19.383   7.5821   25.773   5.9772 -6.390100 9.654741 
1 1 1   14    9   28 o   50.868   3.8714   28.392   3.4196   22.242   6.3240   30.933   4.0651   46.388   6.8165   55.348   3.6723 -8.960239 7.742796 
1 1 1   14    9   29 o  102.862   3.5586  110.076   6.9448  100.439   11.554  115.526   8.6897   98.923   5.8400  106.801   4.0681 -7.878754 7.117267 
1 1 1   14    9   30 o   48.869   6.2071   0.0000   0.0000  ?   ?    24.671   6.0666  ?   ?    48.869   6.2071      ?      ? 
1 1 1   14    9   31 o  107.462   4.0343  118.933   8.6656  114.107   12.232  123.796   12.279  105.214   5.8128  109.710   5.5959 -4.496071 8.068604 
1 1 1   14    9   32 o   27.207   5.1072   7.6654   3.1861   13.311   4.5672   2.3135   4.4467   35.166   6.7340   19.247   7.6803 15.91923 10.21437 
1 1 1   14    9   33 o   34.272   5.3293   13.008   3.5557   12.092   5.0957   13.878   4.9640   32.956   7.8353   35.588   7.2258 -2.631912 10.65854 
1 1 1   14    9   34 o   66.631   4.0736   46.383   5.4239   48.832   7.7112   43.985   7.6305   68.434   5.6340   64.828   5.8852 3.606064 8.147266 
1 1 1   14    9   35 o   49.251   4.4060   25.565   4.3298   28.031   6.2402   23.277   6.0125   51.614   6.0451   46.888   6.4116 4.725639 8.812038 
1 1 1   14    9   36 o   37.466   4.9659   14.622   3.7210   14.622   3.7210  ?   ?    37.466   4.9659  ?   ?       ?      ? 
1 1 1   14    9   37 o   69.863   3.4569   49.957   4.5870   47.819   5.6158   54.241   7.9508   68.089   4.1239   71.637   5.5493 -3.548279 6.913857 
1 1 1   14    9   38 o   67.034   3.7356   47.993   4.6624   48.694   5.6860   46.553   8.1454   68.518   4.1493   65.549   6.2132 2.968613 7.471250 
1 1 1   14    9   39 o   40.073   7.2445   18.353   5.5933   18.353   5.5933  ?   ?    40.073   7.2445  ?   ?       ?      ? 
1 1 1   14    9   40 o   36.583   5.2672   15.293   3.7829   11.937   5.0437   19.608   5.7196   31.408   8.0042   41.757   6.8487 -10.34907 10.53432 
1 1 1   14    9   41 o   23.561   5.4609   6.6647   3.0599   8.0367   3.8518   4.3178   5.0378   26.081   7.1667   21.040   8.2417 5.040350 10.92183 
1 1 1   14    9   42 o   38.155   5.0820   15.813   3.6663   12.563   4.4787   22.415   6.3837   32.494   7.0878   43.815   7.2848 -11.32035 10.16392 
1 1 1   14    9   43 f   21.294   5.2891   4.9453   3.0512   8.1350   4.2299   1.4850   4.4057   25.536   7.6700   17.052   7.2850 8.484587 10.57829 
1 1 1   14    9   44 o   24.447   5.2075   7.5994   2.8644   9.2119   3.7296   5.2803   4.4727   27.619   6.7904   21.274   7.8970 6.344769 10.41504 
1 1 1   14    9   45 o   17.751   4.7289   2.9485   2.5571   5.6674   3.4172  -0.5109   3.8546   21.353   6.9692   14.149   6.3939 7.204120 9.457826 
1 1 1   14    9   46 o   20.629   7.2864   5.2465   3.7598   5.2465   3.7598  ?   ?    20.629   7.2864  ?   ?       ?      ? 
1 1 1   14    9   47 o   14.500   4.3017   1.4631   2.0908   1.3000   3.2245   1.5815   2.7465   14.645   6.2439   14.354   5.9189 0.2914457 8.603480 
1 1 1   14    9   48 o   18.985   4.9370   4.5200   2.5018   5.4329   3.4284   3.4800   3.6590   20.379   6.9805   17.591   6.9835 2.787582 9.873981 
1 1 1   14   10    0 o   69.733   2.2093   48.951   4.3387   48.951   4.3387   48.951   4.3387   69.733   3.1244   69.733   3.1244 -0.000000 0.000000 
1 1 1   14   10    1 o  192.489   2.9428  371.941   11.098  374.143   14.345  368.659   17.516  193.246   3.7115  191.732   4.5679 1.514038 5.885619 
1 1 1   14   10    2 o  138.092   2.6239  192.041   7.0874  195.995   9.1676  186.169   11.174  139.896   3.2766  136.288   4.0992 3.607834 5.247837 
1 1 1   14   10    3 o  134.330   2.5980  180.617   6.8358  179.992   8.8107  181.563   10.835  134.063   3.2860  134.597   4.0249 -0.5345764 5.195940 
1 1 1   14   10    4 o   44.745   2.7383   19.986   2.3812   19.747   3.0201   20.380   3.8711   44.403   3.4008   45.088   4.2928 -0.6853676 5.476676 
1 1 1   14   10    5 o  111.613   3.1015  122.062   6.0468  119.194   6.9745  130.743   12.134  109.101   3.1964  114.125   5.3161 -5.024147 6.203002 
1 1 1   14   10    6 o  265.693   4.8372  714.869   24.141  723.699   29.560  697.188   41.832  268.466   5.5054  262.919   7.9552 5.547150 9.674459 
1 1 1   14   10    7 o  178.288   3.6660  319.428   11.296  319.824   13.037  318.235   22.629  178.674   3.6481  177.902   6.3601 0.7725983 7.332097 
1 1 1   14   10    8 o   22.079   4.0465   4.9260   1.7692   4.3142   2.2538   5.9082   2.8559   20.374   5.4308   23.785   6.0003 -3.410975 8.092985 
1 1 1   14   10    9 o  130.700   2.8589  171.178   7.4716  169.226   10.437  173.230   10.701  129.938   4.0162  131.462   4.0699 -1.524155 5.717899 
1 1 1   14   10   10 o   66.931   2.5532   44.593   3.3974   47.452   5.1492   42.389   4.5210   68.814   3.7414   65.048   3.4751 3.765663 5.106338 
1 1 1   14   10   11 o  300.150   3.9000  903.761   22.988  912.445   36.184  897.883   29.768  301.226   6.0061  299.073   4.9767 2.152588 7.800035 
1 1 1   14   10   12 f  129.147   3.3219  166.108   7.4816  169.977   14.885  164.801   8.6542  130.035   5.7235  128.258   3.3738 1.777191 6.643886 
1 1 1   14   10   13 o   52.040   3.9724   29.381   3.5051   23.065   6.7528   31.710   4.1009   47.830   7.0592   56.251   3.6452 -8.420723 7.944745 
1 1 1   14   10   14 o  271.696   3.6219  731.843   19.412  798.238   30.553  686.899   25.138  281.821   5.4207  261.570   4.8052 20.25153 7.243870 
1 1 1   14   10   15 o  107.075   2.5552  114.681   5.4366  116.940   8.2016  112.911   7.2611  108.000   3.7970  106.149   3.4202 1.851494 5.110318 
1 1 1   14   10   16 o   87.923   2.5426   77.779   4.4383   74.861   6.6217   80.160   5.9806   86.406   3.8317   89.440   3.3434 -3.034523 5.085299 
1 1 1   14   10   17 o   72.747   2.6174   53.191   3.7981   49.173   5.4048   57.110   5.3386   70.018   3.8595   75.476   3.5367 -5.457634 5.234897 
1 1 1   14   10   18 o  149.111   2.7212  225.128   7.9901  210.490   12.198  236.129   10.574  144.775   4.2128  153.447   3.4456 -8.671677 5.442429 
1 1 1   14   10   19 o  108.384   2.5648  117.396   5.5188  121.681   8.3901  114.127   7.3270  110.101   3.8102  106.667   3.4345 3.434608 5.129658 
1 1 1   14   10   20 o  192.759   3.2056  373.511   12.353  368.419   17.188  378.951   17.766  191.411   4.4899  194.107   4.5764 -2.695694 6.411111 
1 1 1   14   10   21 o   69.455   3.5713   48.121   4.8108   50.653   7.9151   46.638   6.0583   70.827   5.5877   68.082   4.4493 2.744537 7.142670 
1 1 1   14   10   22 o  114.603   3.5540  133.481   7.8210  129.206   12.909  135.960   9.8305  112.988   5.7127  116.217   4.2294 -3.229424 7.107928 
1 1 1   14   10   23 o  170.582   4.5438   0.0000   0.0000  ?   ?   293.448   15.502  ?   ?   170.582   4.5438      ?      ? 
1 1 1   14   10   24 o  108.180   3.4334   0.0000   0.0000  ?   ?   117.694   7.4285  ?   ?   108.180   3.4334      ?      ? 
1 1 1   14   10   25 o  104.843   3.9988   0.0000   0.0000  ?   ?   110.895   8.3849  ?   ?   104.843   3.9988      ?      ? 
1 1 1   14   10   26 o   46.039   4.3556   23.854   3.4531   17.237   5.9668   27.187   4.2342   40.198   7.6963   51.881   4.0807 -11.68301 8.711200 
1 1 1   14   10   27 o   68.306   2.8801   47.263   3.9290   49.117   5.4903   45.317   5.6250   69.706   3.9382   66.906   4.2037 2.800453 5.760231 
1 1 1   14   10   28 o   13.027   3.6923  -1.1022   1.7981   2.7831   2.5521  -4.9320   2.5338   17.305   6.0138   8.7485   4.2855 8.556548 7.384540 
1 1 1   14   10   29 o   18.594   4.9781   2.1473   2.7090  -0.4138   3.8349   4.6981   3.8272   15.383   6.6881   21.806   7.3754 -6.423633 9.956262 
1 1 1   14   10   30 o  117.092   3.4877  138.458   7.7323  144.876   13.400  135.255   9.4674  118.728   5.6432  115.456   4.1000 3.271881 6.975364 
1 1 1   14   10   31 o   75.520   2.8496   57.894   4.3036   57.188   6.0361   58.623   6.1374   75.054   4.0212   75.985   4.0386 -0.9303665 5.699128 
1 1 1   14   10   32 o   40.790   4.3374   18.146   3.1633   19.295   3.8771   15.859   5.4706   43.453   4.4613   38.126   7.4398 5.327335 8.674853 
1 1 1   14   10   33 o   75.500   3.5152   59.455   4.9767   60.918   6.1140   56.583   8.5675   77.305   3.9544   73.695   5.8128 3.609947 7.030394 
1 1 1   14   10   34 o   63.381   3.7405   41.825   4.3608   41.955   5.2424   41.535   7.8567   64.022   4.0943   62.740   6.2613 1.281563 7.481091 
1 1 1   14   10   35 o   20.597   7.7320   3.7981   4.3117   3.7981   4.3117  ?   ?    20.597   7.7320  ?   ?       ?      ? 
1 1 1   14   10   36 o   29.728   5.7847   9.6064   3.3167   9.6064   3.3167  ?   ?    29.728   5.7847  ?   ?       ?      ? 
1 1 1   14   10   37 o   48.260   3.9449   24.982   3.6273   25.682   4.5430   23.749   6.0249   49.662   4.5738   46.858   6.4288 2.804214 7.889871 
1 1 1   14   10   38 o   64.434   3.5457   41.985   4.4211   36.923   5.4790   51.433   7.4848   59.368   4.6144   69.500   5.3848 -10.13177 7.091479 
1 1 1   14   10   39 o   28.035   7.7651   9.2790   4.5002   9.2790   4.5002  ?   ?    28.035   7.7651  ?   ?       ?      ? 
1 1 1   14   10   40 o   33.333   5.6265   13.239   3.7408   10.049   5.0767   17.029   5.5333   28.615   8.3543   38.051   7.5390 -9.435616 11.25308 
1 1 1   14   10   41 o   19.360   5.1058   3.4095   2.9336   6.1176   3.8194  -0.4863   4.5810   22.858   7.3624   15.862   7.0761 6.996029 10.21162 
1 1 1   14   10   42 o   20.080   5.2464   4.3843   2.7351   4.6242   3.4011   3.9450   4.6015   20.192   6.9495   19.969   7.8616 0.2227173 10.49287 
1 1 1   14   10   43 f   25.624   5.3956   8.1301   2.9306   7.8820   3.7801   8.5039   4.6399   25.401   7.1434   25.848   8.0884 -0.4476166 10.79126 
1 1 1   14   10   44 o   35.285   4.8009   15.244   3.1853   16.703   4.0723   12.945   5.1123   38.875   5.2378   31.695   8.0473 7.179138 9.601709 
1 1 1   14   10   45 o   13.669   4.2586  -0.0428   2.2748  -1.0790   3.0336   1.2885   3.4386   12.166   5.5539   15.172   6.4574 -3.005253 8.517271 
1 1 1   14   10   46 o   20.024   6.9136   4.9502   3.3683   4.9502   3.3683  ?   ?    20.024   6.9136  ?   ?       ?      ? 
1 1 1   14   10   47 o   46.798   3.9621   25.858   3.6304   28.013   4.8535   23.122   5.4697   49.865   4.8667   43.731   6.2538 6.133492 7.924283 
1 1 1   14   10   48 o   11.005   3.5810  -1.0775   1.8295  -3.0887   3.0975   0.0000   2.2673   10.591   5.0815   11.420   5.0469 -0.8295622 7.161922 
1 1 1   14   11    0 o  159.374   2.4444  254.565   11.007  254.565   11.007  254.565   11.007  159.374   3.4570  159.374   3.4570 -0.000000 0.000000 
1 1 1   14   11    1 o  128.766   2.2996  166.049   5.9219  167.677   8.3702  164.416   8.3796  129.399   3.2343  128.132   3.2699 1.266571 4.599205 
1 1 1   14   11    2 o  162.430   2.4679  264.317   8.0088  248.895   11.261  280.103   11.393  157.628   3.5720  167.232   3.4062 -9.603546 4.935757 
1 1 1   14   11    3 o  125.675   2.2748  158.195   5.7164  161.595   8.0703  154.771   8.0982  127.033   3.1764  124.318   3.2571 2.715675 4.549545 
1 1 1   14   11    4 o  268.669   3.5906  726.387   18.870  734.323   24.349  714.454   29.859  270.612   4.4989  266.726   5.5973 3.886230 7.181212 
1 1 1   14   11    5 o  147.449   3.3173  211.967   8.5590  205.788   9.8690  230.718   17.192  143.337   3.4426  151.561   5.6715 -8.224167 6.634534 
1 1 1   14   11    6 o   87.079   3.3606   77.727   5.4496   80.894   6.6716   71.377   9.4467   89.855   3.7124   84.302   5.6029 5.553253 6.721189 
1 1 1   14   11    7 o  122.660   2.8113  150.851   6.8937  153.519   9.6639  148.085   9.8369  123.770   3.9040  121.550   4.0464 2.219910 5.622688 
1 1 1   14   11    8 o  132.404   2.5967  174.837   6.7430  171.601   8.6824  179.755   10.704  130.892   3.3166  133.917   3.9964 -3.025208 5.193387 
1 1 1   14   11    9 o  137.891   2.7318  194.161   7.2862  206.580   9.3724  175.191   11.584  143.613   3.2631  132.168   4.3823 11.44540 5.463698 
1 1 1   14   11   10 o  100.174   2.5631  102.189   4.9747  107.899   6.3989   93.465   7.9093  103.798   3.0824   96.551   4.0960 7.246803 5.126211 
1 1 1   14   11   11 f   77.184   2.5598   60.218   3.8492   62.145   4.9595   57.300   6.1042   78.769   3.1481   75.598   4.0373 3.171555 5.119621 
1 1 1   14   11   12 o   22.146   4.7613   4.9083   2.2875   5.5756   3.4209   4.3686   3.0765   23.342   6.8716   20.949   6.5924 2.393671 9.522573 
1 1 1   14   11   13 o  242.064   3.7080  589.144   17.929  623.489   25.379  554.920   25.333  249.145   5.0932  234.983   5.3905 14.16132 7.416038 
1 1 1   14   11   14 o  188.701   3.0424  359.862   11.188  369.502   14.404  345.195   17.766  191.985   3.7512  185.417   4.7909 6.567963 6.084751 
1 1 1   14   11   15 o   43.518   3.0617   19.816   2.4934   21.696   3.1182   16.485   4.1520   46.531   3.3507   40.504   5.1254 6.026653 6.123481 
1 1 1   14   11   16 o  193.000   3.0284  379.392   11.343  399.364   14.614  349.127   17.990  199.577   3.6612  186.422   4.8250 13.15521 6.056820 
1 1 1   14   11   17 o  167.514   2.8028  282.178   9.1671  284.213   11.777  279.049   14.602  168.349   3.4978  166.680   4.3803 1.669510 5.605509 
1 1 1   14   11   18 o   97.931   2.5619   97.458   4.8450  101.307   6.1714   91.275   7.8221  100.530   3.0695   95.332   4.1026 5.197845 5.123724 
1 1 1   14   11   19 o  288.492   4.6804  829.733   23.405  817.497   26.958  867.190   47.167  285.061   4.7285  291.924   8.0786 -6.862701 9.360717 
1 1 1   14   11   20 o   48.092   3.1839   20.665   2.5424   18.869   2.8316   28.139   5.7750   43.370   3.2644   52.813   5.4674 -9.443378 6.367775 
1 1 1   14   11   21 o  184.422   4.5634  342.582   16.832  342.582   16.832  ?   ?   184.422   4.5634  ?   ?       ?      ? 
1 1 1   14   11   22 o   25.914   5.0133   6.9359   2.5947   6.5999   3.2376   7.5390   4.3382   25.014   6.4357   26.815   7.6887 -1.800835 10.02668 
1 1 1   14   11   23 o   77.051   3.3857   59.203   4.9390   62.369   8.5827   57.635   6.0392   78.453   5.4700   75.650   3.9916 2.803764 6.771492 
1 1 1   14   11   24 o   52.578   3.6127   28.908   3.5815   25.131   5.9494   31.054   4.4853   49.666   5.9894   55.489   4.0416 -5.822845 7.225456 
1 1 1   14   11   25 o  158.095   3.0707  252.680   9.7088  255.183   13.730  250.178   13.731  158.886   4.3207  157.303   4.3644 1.583145 6.141381 
1 1 1   14   11   26 o   63.950   2.9400   41.724   3.7168   48.382   5.2172   34.862   5.2964   69.240   3.7674   58.659   4.5145 10.58082 5.880021 
1 1 1   14   11   27 f  106.661   2.8145  115.118   5.9974  121.829   8.5121  108.501   8.4515  109.781   3.8769  103.541   4.0812 6.239510 5.629078 
1 1 1   14   11   28 o   84.067   2.8922   71.632   4.8512   72.537   6.6605   70.609   7.0801   84.673   3.9331   83.461   4.2415 1.211624 5.784455 
1 1 1   14   11   29 o   42.274   4.2876   20.091   2.9714   15.862   5.6897   21.677   3.4844   38.267   7.7048   46.280   3.7644 -8.012615 8.575220 
1 1 1   14   11   30 o   54.897   2.8162   30.527   3.0649   30.861   4.6628   30.274   4.0670   55.112   4.2303   54.683   3.7187 0.4283562 5.632403 
1 1 1   14   11   31 f   29.777   4.3981   9.4873   2.5231   9.2138   3.3804   9.8314   3.7911   29.355   5.9655   30.199   6.4643 -0.8444748 8.796250 
1 1 1   14   11   32 o   27.541   4.3950   8.2254   2.3610   8.2689   3.2247   8.1752   3.4663   27.670   5.9959   27.411   6.4275 0.2589645 8.789929 
1 1 1   14   11   33 o   41.110   4.7458   17.392   3.9020   17.392   3.9020  ?   ?    41.110   4.7458  ?   ?       ?      ? 
1 1 1   14   11   34 o  112.189   3.5127  129.841   7.4433  128.976   9.1334  131.552   12.844  112.259   4.0680  112.119   5.7278 0.1399384 7.025429 
1 1 1   14   11   35 o   28.750   6.0687   9.0536   3.3811   9.0536   3.3811  ?   ?    28.750   6.0687  ?   ?       ?      ? 
1 1 1   14   11   36 o   57.001   3.7532   34.368   4.0593   35.066   5.0458   33.086   6.8343   58.274   4.3294   55.727   6.1320 2.547440 7.506312 
1 1 1   14   11   37 o   79.829   3.6644   67.156   5.4863   66.936   6.6996   67.606   9.5590   80.376   4.1677   79.283   6.0284 1.093483 7.328783 
1 1 1   14   11   38 f   33.367   4.6159   11.707   2.9674   9.0918   3.7352   16.181   4.8857   28.236   6.7052   38.498   6.3455 -10.26171 9.231764 
1 1 1   14   11   39 o   20.409   7.5743   4.2299   4.1143   4.2299   4.1143  ?   ?    20.409   7.5743  ?   ?       ?      ? 
1 1 1   14   11   40 o   16.424   4.6084   1.0896   2.3408  -0.9872   2.9863   4.3990   3.7697   12.533   5.6475   20.315   7.2839 -7.782467 9.216821 
1 1 1   14   11   41 o   22.767   5.1833   5.7890   2.7418   3.7892   3.6387   8.4160   4.1705   19.178   7.1221   26.356   7.5326 -7.177973 10.36651 
1 1 1   14   11   42 o   17.478   4.8573   2.5432   2.6970   4.4866   3.1970  -2.2537   5.0226   19.852   6.7408   15.105   6.9954 4.747087 9.714653 
1 1 1   14   11   43 o   38.427   5.2097   18.450   3.6650   20.054   4.5466   15.472   6.1934   42.700   5.3238   34.153   8.9566 8.546932 10.41936 
1 1 1   14   11   44 o   36.557   5.1317   16.341   3.4225   16.290   4.1423   16.450   6.0752   38.148   5.4293   34.965   8.7098 3.183342 10.26337 
1 1 1   14   11   45 o   41.545   5.3220   19.475   4.4220   19.475   4.4220  ?   ?    41.545   5.3220  ?   ?       ?      ? 
1 1 1   14   11   46 o   17.810   4.8055   3.0904   2.3547   5.7360   3.9101   1.5851   2.9495   20.936   7.4271   14.685   6.1001 6.250693 9.611088 
1 1 1   14   11   47 o   15.185   4.5592   1.5571   2.4186  -1.6072   4.7252   2.6805   2.8154   14.356   6.7010   16.015   6.1841 -1.658646 9.118421 
1 1 1   14   12    0 o  139.014   2.3518  193.728   9.2352  193.728   9.2352  193.728   9.2352  139.014   3.3259  139.014   3.3259 -0.000000 0.000000 
1 1 1   14   12    1 o  174.807   2.5237  306.123   8.8227  309.625   12.472  302.615   12.482  175.810   3.5471  173.805   3.5908 2.005142 5.047375 
1 1 1   14   12    2 o  191.246   2.6592  366.478   10.169  357.674   14.351  375.358   14.412  188.935   3.7979  193.557   3.7230 -4.621796 5.318379 
1 1 1   14   12    3 o   26.816   3.5880   7.3290   1.8727   5.6023   2.5609   9.3138   2.7456   23.156   5.5860   30.476   4.5046 -7.319714 7.175975 
1 1 1   14   12    4 o   95.417   2.5697   92.246   4.7454   95.584   6.0570   86.941   7.6359   97.701   3.0998   93.132   4.0995 4.568832 5.139460 
1 1 1   14   12    5 o  130.535   2.6166  169.562   6.6701  165.512   8.5076  176.021   10.745  128.551   3.3090  132.518   4.0543 -3.966476 5.233278 
1 1 1   14   12    6 o  280.554   3.6776  788.099   20.237  779.586   26.109  800.909   32.028  278.765   4.6830  282.342   5.6718 -3.576538 7.355232 
1 1 1   14   12    7 o  224.108   3.5180  504.040   15.767  496.446   22.160  511.827   22.439  222.397   4.9821  225.818   4.9684 -3.421219 7.036075 
1 1 1   14   12    8 o  169.901   2.5473  289.287   8.6546  292.848   12.183  285.659   12.297  170.960   3.5631  168.842   3.6414 2.118713 5.094688 
1 1 1   14   12    9 o  102.506   2.2732  105.331   4.6547  107.288   6.4644  103.225   6.7079  103.500   3.1229  101.512   3.3040 1.988205 4.546302 
1 1 1   14   12   10 o   93.855   2.2858   88.490   4.2759   92.130   5.8870   84.426   6.2210   95.911   3.0690   91.798   3.3884 4.112854 4.571642 
1 1 1   14   12   11 o   41.950   2.9998   18.118   2.3991   19.401   3.0347   15.981   3.9175   44.003   3.4483   39.897   4.9095 4.106483 5.999542 
1 1 1   14   12   12 o  170.328   3.1243  291.093   10.642  285.440   15.015  296.797   15.085  168.662   4.4514  171.993   4.3853 -3.331299 6.248635 
1 1 1   14   12   13 o  121.644   2.8756  148.492   6.9908  154.804   9.8734  142.146   9.8997  124.246   3.9733  119.042   4.1581 5.203629 5.751227 
1 1 1   14   12   14 o   43.416   2.8706   18.148   2.4154   16.065   3.0007   21.981   4.0707   40.030   3.7481   46.803   4.3488 -6.773094 5.741102 
1 1 1   14   12   15 o   67.181   2.6307   45.153   3.4232   44.849   4.3250   45.662   5.6009   66.901   3.2324   67.460   4.1512 -0.5589447 5.261308 
1 1 1   14   12   16 o  191.268   2.9803  366.971   11.153  365.713   14.345  368.893   17.734  190.932   3.7567  191.604   4.6278 -0.6711578 5.960647 
1 1 1   14   12   17 o  203.543   2.9869  416.148   11.896  416.051   15.315  416.294   18.889  203.609   3.7609  203.478   4.6414 0.1307220 5.973869 
1 1 1   14   12   18 o  105.967   3.0718  111.316   5.5892  109.882   6.4084  115.873   11.425  104.694   3.0605  107.240   5.3269 -2.545708 6.143548 
1 1 1   14   12   19 o  103.542   2.5125  104.678   4.9849   98.033   6.1332  117.613   8.5565   98.876   3.1015  108.208   3.9538 -9.332390 5.025070 
1 1 1   14   12   20 o   62.828   2.6914   39.533   3.1810   39.283   3.8818   40.045   5.5502   62.576   3.1016   63.080   4.3993 -0.5032501 5.382765 
1 1 1   14   12   21 o   40.746   3.6056   16.715   2.9241   16.259   3.9245   17.283   4.3842   40.140   4.8886   41.351   5.3012 -1.211353 7.211165 
1 1 1   14   12   22 o  140.609   3.7003  199.626   9.9589  201.254   16.730  198.733   12.394  140.821   5.9401  140.397   4.4140 0.4233551 7.400543 
1 1 1   14   12   23 f  156.587   3.5987  251.463   9.8159  241.860   19.224  254.850   11.416  154.040   6.2398  159.134   3.5870 -5.093597 7.197371 
1 1 1   14   12   24 o  139.322   3.3942  193.033   8.3754  204.414   16.380  189.005   9.7457  141.651   5.7819  136.994   3.5570 4.657578 6.788395 
1 1 1   14   12   25 o   82.715   2.6128   69.121   4.2942   67.740   6.4149   70.243   5.7803   81.923   3.9152   83.507   3.4610 -1.584122 5.225633 
1 1 1   14   12   26 o   28.927   3.9775   8.8331   2.2170   9.1228   3.1266   8.5401   3.1442   29.438   5.5143   28.415   5.7337 1.023243 7.955029 
1 1 1   14   12   27 o   59.010   2.7779   35.563   3.2443   31.715   4.7656   38.886   4.4290   55.948   4.2589   62.072   3.5677 -6.123421 5.555754 
1 1 1   14   12   28 o   54.968   3.8149   29.812   4.1131   37.276   6.6508   25.189   5.2340   60.308   5.5140   49.627   5.2733 10.68045 7.629714 
1 1 1   14   12   29 o   53.019   3.4374   27.205   3.3244   32.361   6.3471   25.256   3.9026   56.113   5.6557   49.926   3.9084 6.187275 6.874729 
1 1 1   14   12   30 f   51.113   3.5233   25.879   3.2323   28.694   6.2460   24.850   3.7774   52.711   5.9248   49.515   3.8144 3.195515 7.046528 
1 1 1   14   12   31 f   24.108   4.5570   6.1839   2.2753   4.5816   3.1140   8.0194   3.3328   20.969   6.6372   27.247   6.2461 -6.277527 9.114029 
1 1 1   14   12   32 o   55.890   3.0577   32.071   3.4009   35.448   4.7890   28.634   4.8306   58.944   4.0624   52.837   4.5713 6.107010 6.115484 
1 1 1   14   12   33 o   81.509   2.8703   67.949   4.6753   64.414   6.5702   71.576   6.6543   79.324   4.1413   83.694   3.9754 -4.369644 5.740591 
1 1 1   14   12   34 o   32.958   5.3870   11.320   3.5509   11.320   3.5509  ?   ?    32.958   5.3870  ?   ?       ?      ? 
1 1 1   14   12   35 o   61.383   4.3098   38.864   5.2910   38.864   5.2910  ?   ?    61.383   4.3098  ?   ?       ?      ? 
1 1 1   14   12   36 o   34.242   5.3792   13.407   3.5914   12.968   5.0683   13.850   5.0898   33.624   7.6989   34.861   7.5146 -1.237049 10.75840 
1 1 1   14   12   37 o   41.847   4.0208   18.058   3.2494   16.256   4.0241   21.434   5.5083   39.212   5.1312   44.481   6.1917 -5.269371 8.041545 
1 1 1   14   12   38 o   47.343   4.7625   24.421   4.4740   29.025   6.7314   20.778   5.9881   51.413   6.5465   43.274   6.9188 8.138493 9.525011 
1 1 1   14   12   39 o   22.577   5.8782   5.5864   3.5048   5.0490   4.9526   6.1255   4.9604   21.910   8.2726   23.243   8.3533 -1.333118 11.75636 
1 1 1   14   12   40 o   22.997   6.4299   6.0856   3.0714   6.0856   3.0714  ?   ?    22.997   6.4299  ?   ?       ?      ? 
1 1 1   14   12   41 o   15.532   4.5469   0.5393   2.4199  -1.7130   3.2054   3.5240   3.6900   12.284   5.6497   18.780   7.1259 -6.496401 9.093804 
1 1 1   14   12   42 f   23.511   5.3399   6.7497   2.8946   8.1416   4.0907   5.3539   4.0964   25.646   7.5031   21.376   7.6001 4.269524 10.67977 
1 1 1   14   12   43 o   28.519   4.9973   10.075   2.8748   11.873   3.9277   8.0016   4.2189   31.799   6.4008   25.240   7.6760 6.558756 9.994523 
1 1 1   14   12   44 o   21.352   5.4339   5.7184   2.9883   6.4372   3.9048   4.7026   4.6424   22.495   7.4498   20.209   7.9126 2.285500 10.86773 
1 1 1   14   12   45 o   20.934   7.2116   5.4290   3.6631   5.4290   3.6631  ?   ?    20.934   7.2116  ?   ?       ?      ? 
1 1 1   14   12   46 o   18.439   5.0775   4.0060   2.6993   4.2571   3.7805   3.7447   3.8553   18.749   7.1840   18.128   7.1773 0.6212597 10.15493 
1 1 1   14   12   47 o   16.363   4.7582   0.8956   2.2562   6.2939   4.6016  -0.8129   2.5887   21.400   7.9968   11.325   5.1586 10.07555 9.516356 
1 1 1   14   13    0 o   12.941   4.6286   2.4814   2.0835   2.4814   2.0835   2.4814   2.0835   12.941   6.5459   12.941   6.5459 -0.000000 0.000000 
1 1 1   14   13    1 o   88.736   2.2582   78.866   4.0055   79.167   5.5803   78.546   5.7528   88.913   3.1381   88.559   3.2480 0.3539124 4.516319 
1 1 1   14   13    2 o  242.603   3.0060  590.103   14.585  588.510   20.585  591.709   20.669  242.274   4.2482  242.931   4.2540 -0.6566467 6.012000 
1 1 1   14   13    3 o  137.661   2.7145  190.895   7.2861  194.468   9.3659  185.418   11.596  139.336   3.3609  135.987   4.2636 3.349518 5.428995 
1 1 1   14   13    4 o  329.989   4.1032  1087.78   26.577  1061.06   34.238  1128.30   42.157  325.065   5.2663  334.912   6.2937 -9.846344 8.206416 
1 1 1   14   13    5 o  175.988   2.8657  308.462   9.8828  300.706   12.686  320.439   15.763  173.232   3.6614  178.744   4.4094 -5.511734 5.731415 
1 1 1   14   13    6 o  122.761   2.3168  150.947   5.6879  150.385   7.9849  151.525   8.1042  122.531   3.2583  122.992   3.2946 -0.4612350 4.633699 
1 1 1   14   13    7 o  186.052   3.9294  343.899   13.819  336.043   16.880  359.867   24.066  183.007   4.6118  189.097   6.3634 -6.089767 7.858835 
1 1 1   14   13    8 o  285.880   3.7448  822.077   20.937  826.357   26.965  815.580   33.223  286.955   4.6985  284.805   5.8327 2.149902 7.489695 
1 1 1   14   13    9 o   88.882   2.2815   79.432   4.0404   85.280   5.6296   73.220   5.8022   92.277   3.0504   85.488   3.3936 6.788666 4.563004 
1 1 1   14   13   10 o  141.531   2.4140  200.619   6.8313  194.579   9.5580  206.926   9.7672  139.353   3.4294  143.709   3.3982 -4.356171 4.827946 
1 1 1   14   13   11 o  150.309   2.4241  226.595   7.2805  234.729   10.217  218.204   10.377  153.060   3.3376  147.558   3.5163 5.501587 4.848114 
1 1 1   14   13   12 o  279.039   3.7132  782.517   20.318  782.224   32.045  782.714   26.275  278.860   5.7457  279.218   4.7051 -0.3574829 7.426357 
1 1 1   14   13   13 o   93.712   2.5370   87.934   4.6877   88.581   7.2789   87.476   6.1275   93.988   3.8722   93.437   3.2790 0.5513687 5.074029 
1 1 1   14   13   14 o  247.940   3.1420  617.318   15.576  628.430   21.898  605.939   22.160  250.214   4.3759  245.667   4.5101 4.547150 6.284058 
1 1 1   14   13   15 o   85.899   2.2348   73.694   3.8326   69.132   5.2410   78.937   5.6190   83.052   3.1553   88.746   3.1657 -5.694069 4.469646 
1 1 1   14   13   16 o  126.038   2.4409  159.662   6.1313  163.779   8.3927  154.949   8.9789  127.802   3.2835  124.274   3.6125 3.528748 4.881776 
1 1 1   14   13   17 o   96.940   2.6379   92.995   4.7991   90.589   5.8160   98.129   8.4951   95.060   3.0591   98.819   4.2983 -3.758194 5.275762 
1 1 1   14   13   18 o  252.146   3.3232  633.352   16.403  610.013   20.964  670.197   26.340  246.357   4.2548  257.936   5.1060 -11.57918 6.646418 
1 1 1   14   13   19 o  161.451   2.6490  264.396   7.9137  268.748   9.5721  254.997   14.067  163.712   2.9234  159.190   4.4183 4.521561 5.297935 
1 1 1   14   13   20 o   79.460   2.3039   62.240   3.3079   60.765   3.8926   66.072   6.2753   77.862   2.4997   81.059   3.8708 -3.197479 4.607809 
1 1 1   14   13   21 o   16.108   4.1730  -0.4485   2.3247  -6.3711   3.3614   4.9812   3.2185   10.169   4.9706   22.047   6.7043 -11.87790 8.345931 
1 1 1   14   13   22 o   32.122   4.9120   12.146   2.9731   6.7540   5.2109   14.748   3.6202   26.041   8.6059   38.202   4.7382 -12.16110 9.824054 
1 1 1   14   13   23 o  140.798   3.3899  197.405   8.4728  207.967   16.492  193.617   9.8757  142.926   5.7695  138.670   3.5609 4.255829 6.779876 
1 1 1   14   13   24 o   82.877   2.6190   69.174   4.3188   69.904   6.4568   68.582   5.8099   83.240   3.8784   82.514   3.5206 0.7269135 5.237948 
1 1 1   14   13   25 o   81.540   2.6146   66.559   4.2272   71.020   6.4941   63.279   5.5685   83.857   3.8721   79.224   3.5144 4.632866 5.229169 
1 1 1   14   13   26 o   50.446   2.9380   25.288   2.9206   32.329   4.4455   19.940   3.8739   56.543   3.9310   44.349   4.3674 12.19413 5.876009 
1 1 1   14   13   27 o   67.102   3.1793   45.846   4.2030   46.454   5.5126   45.001   6.4954   67.727   4.0697   66.476   4.8856 1.251633 6.358562 
1 1 1   14   13   28 o   45.038   3.7986   20.342   3.0412   21.769   5.9181   19.829   3.5452   45.849   6.4540   44.228   4.0079 1.621128 7.597143 
1 1 1   14   13   29 o  127.680   2.9366  165.565   7.4964  170.718   10.622  160.452   10.581  129.686   4.0954  125.674   4.2097 4.012398 5.873128 
1 1 1   14   13   30 o   14.215   4.0245   0.3918   1.9272  -2.2147   2.8422   2.6102   2.6221   11.416   5.2775   17.014   6.0774 -5.598280 8.049033 
1 1 1   14   13   31 o   72.698   2.8579   53.844   4.1468   58.590   5.9426   49.340   5.7893   75.861   3.9168   69.535   4.1629 6.325661 5.715826 
1 1 1   14   13   32 o   26.759   4.5312   7.8297   2.3945   8.1955   3.3265   7.4362   3.4496   27.458   6.2033   26.060   6.6067 1.397949 9.062497 
1 1 1   14   13   33 o   27.371   4.2204   8.1853   2.2456   8.8256   3.0869   7.4657   3.2726   28.645   5.5875   26.096   6.3268 2.549124 8.440893 
1 1 1   14   13   34 f   53.876   3.7190   30.142   3.8124   29.769   4.7101   30.851   6.4921   53.744   4.3820   54.009   6.0102 -0.2654381 7.438049 
1 1 1   14   13   35 o   14.421   4.3965   0.1183   2.2848   1.0355   2.8169  -1.6457   3.9064   14.693   6.0156   14.150   6.4132 0.5430222 8.792989 
1 1 1   14   13   36 o   39.574   5.1115   17.673   3.8942   18.498   5.6442   16.924   5.3798   40.465   7.2354   38.684   7.2220 1.781052 10.22291 
1 1 1   14   13   37 o   40.145   4.1665   16.740   3.2421   14.922   4.0337   20.058   5.4492   37.420   5.3897   42.871   6.3554 -5.450790 8.333086 
1 1 1   14   13   38 o   78.087   4.3887   66.677   6.8398   62.873   9.7476   70.367   9.6001   75.633   6.4440   80.541   5.9598 -4.907288 8.777449 
1 1 1   14   13   39 o   33.035   5.5836   13.076   3.6491   14.910   5.3038   11.428   5.0284   35.408   7.7044   30.663   8.0838 4.744946 11.16712 
1 1 1   14   13   40 o   31.777   5.6642   11.280   3.4705   11.280   3.4705  ?   ?    31.777   5.6642  ?   ?       ?      ? 
1 1 1   14   13   41 o   36.598   4.7227   15.714   3.2547   16.449   4.1600   14.555   5.2258   38.776   5.3642   34.420   7.7743 4.355728 9.445337 
1 1 1   14   13   42 o   43.886   4.2028   21.389   3.6388   20.088   4.7217   23.292   5.7101   42.577   5.5449   45.195   6.3172 -2.617714 8.405542 
1 1 1   14   13   43 f   14.056   4.3277  -0.3339   2.3604   2.1351   3.5161  -2.3594   3.1846   16.511   6.7339   11.601   5.4378 4.910789 8.655401 
1 1 1   14   13   44 o   16.070   6.5881   2.1181   3.3830   2.1181   3.3830  ?   ?    16.070   6.5881  ?   ?       ?      ? 
1 1 1   14   13   45 o   13.855   4.2509   0.5234   2.2077  -0.5337   3.3406   1.3432   2.9416   13.199   5.9591   14.510   6.0638 -1.311549 8.501834 
1 1 1   14   13   46 o   20.251   4.6288   4.8992   2.5986  -0.0257   3.9382   8.6968   3.4582   14.377   6.4818   26.126   6.6099 -11.74851 9.257665 
1 1 1   14   13   47 o   32.001   4.6880   13.150   2.9522   15.760   4.1353   10.437   4.2159   36.433   5.6752   27.569   7.4634 8.864100 9.376044 
1 1 1   14   14    0 o  124.320   2.3299  155.010   8.1798  155.010   8.1798  155.010   8.1798  124.320   3.2949  124.320   3.2949 -0.000000 0.000000 
1 1 1   14   14    1 o  180.363   2.5845  325.972   9.3225  320.852   13.148  331.148   13.220  178.936   3.6739  181.789   3.6362 -2.852280 5.169078 
1 1 1   14   14    2 o  176.881   2.5830  313.547   9.1353  322.363   12.944  304.798   12.894  179.363   3.6084  174.399   3.6968 4.963776 5.165928 
1 1 1   14   14    3 o   49.874   2.9262   24.973   2.8029   25.057   3.5085   24.824   4.6602   50.009   3.5078   49.738   4.6847 0.2709503 5.852460 
1 1 1   14   14    4 o  176.769   3.4871  298.892   10.736  284.757   12.302  344.043   21.987  168.570   3.6490  184.968   5.9434 -16.39778 6.974154 
1 1 1   14   14    5 o  140.529   2.3872  198.092   6.7009  206.948   9.4000  188.942   9.5548  143.734   3.2699  137.323   3.4789 6.410675 4.774449 
1 1 1   14   14    6 o  115.434   2.3347  133.480   5.3886  133.246   7.5320  133.725   7.7125  115.333   3.2653  115.535   3.3377 -0.2024078 4.669360 
1 1 1   14   14    7 o  202.687   3.0444  408.833   12.125  395.477   15.629  429.023   19.215  198.613   3.9345  206.762   4.6467 -8.148621 6.088744 
1 1 1   14   14    8 o  120.042   2.8361  144.193   6.8013  138.282   9.3495  150.837   9.9123  117.437   3.9807  122.647   4.0410 -5.210243 5.672301 
1 1 1   14   14    9 o   50.958   2.5392   26.042   2.5829   26.316   3.5559   25.735   3.7582   51.246   3.4694   50.670   3.7085 0.5761986 5.078355 
1 1 1   14   14   10 o  132.141   2.3641  174.771   6.2445  168.162   8.6717  181.889   8.9997  129.549   3.3469  134.733   3.3398 -5.184250 4.728204 
1 1 1   14   14   11 o   58.023   2.4875   34.166   2.8491   37.561   3.8652   30.126   4.2160   61.232   3.1562   54.814   3.8457 6.418301 4.975059 
1 1 1   14   14   12 o   21.251   3.7587   3.9548   1.6468   1.8904   2.0335   7.8883   2.8071   14.940   5.3504   27.563   5.2805 -12.62295 7.517370 
1 1 1   14   14   13 o  237.069   3.6898  565.039   17.487  542.841   24.566  587.842   24.899  232.333   5.2868  241.806   5.1485 -9.473557 7.379543 
1 1 1   14   14   14 o  252.145   3.4201  636.706   16.868  627.454   21.627  651.073   26.951  249.951   4.3263  254.338   5.2983 -4.387558 6.840251 
1 1 1   14   14   15 o  138.595   2.4214  192.668   6.7065  192.941   9.3040  192.373   9.6757  138.705   3.3539  138.484   3.4934 0.2210693 4.842796 
1 1 1   14   14   16 o  270.246   3.5706  728.003   18.885  701.588   24.128  769.777   30.342  264.145   4.5672  276.346   5.4898 -12.20093 7.141222 
1 1 1   14   14   17 o   90.519   2.8089   83.466   4.7237   85.562   5.7462   79.098   8.2959   92.374   3.1103   88.665   4.6782 3.709465 5.617798 
1 1 1   14   14   18 o  152.751   2.7625  235.117   8.1676  237.138   10.349  231.778   13.300  153.719   3.3662  151.784   4.3811 1.934601 5.525031 
1 1 1   14   14   19 o   62.385   2.4924   38.822   2.7856   38.484   3.2716   39.714   5.3116   61.957   2.6402   62.813   4.2281 -0.8567429 4.984701 
1 1 1   14   14   20 o   10.534   3.3789  -0.1185   0.9651   0.0526   1.0135  -1.7818   3.1597   8.3636   3.5303   12.704   5.7624 -4.340562 6.757864 
1 1 1   14   14   21 o   59.326   3.5045   37.016   3.7458   32.169   6.7630   39.161   4.4990   56.258   6.0107   62.394   3.6053 -6.136719 7.009024 
1 1 1   14   14   22 f   20.186   5.0494   3.5972   2.3269   3.6826   4.5707   3.5674   2.7035   21.364   7.9725   19.008   6.1987 2.356194 10.09877 
1 1 1   14   14   23 o   40.814   3.2312   16.845   2.6080   16.954   4.0033   16.764   3.4376   40.893   4.8949   40.735   4.2194 0.1587143 6.462456 
1 1 1   14   14   24 o   74.999   2.6293   56.789   3.9046   56.395   5.9441   57.088   5.1786   74.723   3.9774   75.275   3.4398 -0.5523758 5.258535 
1 1 1   14   14   25 o  110.170   2.6219  122.639   5.7113  122.135   8.7500  123.012   7.5386  109.890   3.9812  110.449   3.4127 -0.5591202 5.243734 
1 1 1   14   14   26 o   21.873   4.3497   5.0491   2.0630   3.1859   2.9846   6.7537   2.8548   18.550   6.4979   25.196   5.7842 -6.645748 8.699407 
1 1 1   14   14   27 o   26.089   5.4961   7.0072   3.0325   8.8227   4.8714   5.8585   3.8748   28.519   8.1380   23.660   7.3892 4.859047 10.99211 
1 1 1   14   14   28 o   23.477   4.3876   6.1497   2.1663   3.6975   3.4242   7.7861   2.7972   19.827   6.9587   27.127   5.3463 -7.299170 8.775275 
1 1 1   14   14   29 o   93.840   2.6037   88.940   4.8398   90.913   7.4071   87.470   6.3934   94.669   3.9121   93.010   3.4369 1.659279 5.207393 
1 1 1   14   14   30 o  100.412   2.6259  101.898   5.2015  104.922   8.0989   99.776   6.7860  101.561   3.9872   99.262   3.4182 2.298691 5.251871 
1 1 1   14   14   31 o   71.501   2.8875   52.205   4.1264   50.841   5.8879   53.520   5.7847   70.551   4.1728   72.450   3.9922 -1.899414 5.774904 
1 1 1   14   14   32 o   51.041   3.1167   26.982   3.1498   30.450   4.3826   23.275   4.5301   54.578   4.0150   47.505   4.7681 7.073231 6.233357 
1 1 1   14   14   33 o   69.362   3.7585   53.380   4.7653   60.777   5.9554   40.215   7.9452   77.133   3.8604   61.590   6.4501 15.54285 7.517066 
1 1 1   14   14   34 o   46.755   3.9328   22.292   3.5542   20.383   4.4146   25.808   5.9924   44.226   4.9910   49.284   6.0794 -5.058701 7.865696 
1 1 1   14   14   35 o   72.197   3.4566   53.234   4.7369   50.751   5.7906   58.256   8.2354   70.146   4.1275   74.247   5.5459 -4.101509 6.913295 
1 1 1   14   14   36 o   39.861   5.0495   18.017   3.8818   14.364   5.5103   21.616   5.4692   34.989   8.0386   44.734   6.1131 -9.744396 10.09896 
1 1 1   14   14   37 o   42.002   4.3267   18.377   3.4347   16.873   4.1572   21.612   6.0971   39.857   5.2151   44.147   6.9055 -4.290016 8.653488 
1 1 1   14   14   38 o   61.867   4.5242   42.755   5.5216   36.711   7.9954   48.266   7.6346   57.050   7.0074   66.685   5.7244 -9.635197 9.048332 
1 1 1   14   14   39 o   23.762   5.1208   6.2563   2.5532   5.3180   3.1465   8.0652   4.3689   21.586   6.6420   25.938   7.7959 -4.351753 10.24166 
1 1 1   14   14   40 o   47.016   4.1522   24.276   3.8235   23.619   4.9167   25.281   6.0818   46.654   5.2693   47.377   6.4185 -0.7227364 8.304380 
1 1 1   14   14   41 o   23.590   7.1742   6.7411   3.6854   6.7411   3.6854  ?   ?    23.590   7.1742  ?   ?       ?      ? 
1 1 1   14   14   42 o   16.418   4.8374   1.7260   2.6400   1.2692   3.9418   2.0975   3.5551   16.213   6.9077   16.622   6.7738 -0.4089336 9.674736 
1 1 1   14   14   43 o   29.883   6.9685   11.010   4.0922   11.010   4.0922  ?   ?    29.883   6.9685  ?   ?       ?      ? 
1 1 1   14   14   44 o   12.283   5.7163  -1.8672   3.4061  -1.8672   3.4061  ?   ?    12.283   5.7163  ?   ?       ?      ? 
1 1 1   14   14   45 o   16.082   4.8400   1.0203   2.5431   4.6882   4.6498  -0.5451   3.0376   19.652   7.8500   12.511   5.6638 7.140221 9.679920 
1 1 1   14   14   46 o   12.626   4.1440  -0.9689   2.1829  -1.4136   4.4458  -0.8276   2.5058   14.100   6.5498   11.152   5.0786 2.948503 8.288078 
1 1 1   14   15    0 o   71.980   2.4142   52.209   4.8914   52.209   4.8914   52.209   4.8914   71.980   3.4142   71.980   3.4142 -0.000000 0.000000 
1 1 1   14   15    1 o  148.059   2.4247  219.640   7.1798  221.554   10.143  217.718   10.165  148.707   3.4103  147.411   3.4478 1.296051 4.849481 
1 1 1   14   15    2 o  148.485   2.7660  221.186   8.0165  221.764   10.280  220.289   12.805  148.773   3.4550  148.196   4.3203 0.5765533 5.531916 
1 1 1   14   15    3 o  209.797   4.0838  445.169   14.600  447.598   16.757  437.514   29.747  211.293   3.9653  208.301   7.1404 2.992508 8.167529 
1 1 1   14   15    4 o  237.449   3.3181  565.286   15.421  563.029   19.846  568.727   24.499  236.939   4.1880  237.959   5.1477 -1.020279 6.636148 
1 1 1   14   15    5 o  203.124   3.0676  411.962   12.212  404.458   15.702  423.449   19.426  200.855   3.9088  205.395   4.7290 -4.540039 6.135275 
1 1 1   14   15    6 o  117.483   2.6434  137.817   6.0579  135.971   7.7299  140.755   9.7530  116.497   3.3176  118.469   4.1163 -1.972076 5.286800 
1 1 1   14   15    7 o   93.622   3.2373   87.156   5.2329   86.368   6.0210   89.588   10.580   92.849   3.2423   94.394   5.6042 -1.544121 6.474514 
1 1 1   14   15    8 o  216.179   4.2745  467.934   17.445  463.066   21.344  477.729   30.277  214.720   4.9701  217.639   6.9559 -2.918762 8.549067 
1 1 1   14   15    9 o  135.045   2.7178  182.592   7.1228  181.771   9.0307  183.943   11.587  134.686   3.3525  135.403   4.2786 -0.7165680 5.435616 
1 1 1   14   15   10 o  166.572   2.8144  277.237   9.1365  273.746   11.642  282.835   14.741  165.265   3.5223  167.880   4.3905 -2.615570 5.628742 
1 1 1   14   15   11 o  127.864   2.6468  163.514   6.5630  162.231   8.3044  165.649   10.711  127.239   3.2633  128.489   4.1681 -1.249954 5.293600 
1 1 1   14   15   12 o   79.073   2.5265   61.123   3.8820   56.519   4.8644   69.198   6.4421   75.095   3.2389   83.052   3.8784 -7.956985 5.052919 
1 1 1   14   15   13 o   78.832   2.9346   62.688   4.6023   66.046   6.3057   58.859   6.7324   81.122   3.8865   76.542   4.3979 4.579636 5.869107 
1 1 1   14   15   14 o   62.094   3.0524   38.424   3.7745   34.322   5.0921   43.427   5.6233   58.443   4.3565   65.745   4.2766 -7.302273 6.104817 
1 1 1   14   15   15 o  230.841   4.3702  539.395   17.169  540.401   19.682  536.191   35.115  231.908   4.2435  229.773   7.6412 2.134995 8.740396 
1 1 1   14   15   16 o  174.366   3.8329  305.137   11.195  303.954   12.726  309.186   23.543  174.014   3.6566  174.718   6.7374 -0.7041016 7.665772 
1 1 1   14   15   17 o   52.291   5.9716   28.194   3.2902   28.143   3.4321   28.775   11.559   52.962   3.2402   51.621   11.495 1.341103 11.94319 
1 1 1   14   15   18 o  147.951   2.7216  218.052   7.8346  211.632   9.9190  228.702   12.775  145.166   3.4164  150.735   4.2374 -5.568893 5.443155 
1 1 1   14   15   19 o  107.797   2.4563  114.095   5.1109  107.190   6.3539  126.752   8.6025  103.338   3.0743  112.256   3.8316 -8.918015 4.912529 
1 1 1   14   15   20 o   47.657   2.7646   20.958   2.3052   19.162   2.6299   26.910   4.7892   43.687   3.0100   51.628   4.6382 -7.941223 5.529270 
1 1 1   14   15   21 o   62.950   3.8966   41.866   4.6912   33.048   7.2852   48.112   6.1316   56.888   6.4031   69.012   4.4424 -12.12384 7.793272 
1 1 1   14   15   22 o   42.742   3.7199   18.950   3.1100   21.967   4.2357   15.422   4.5811   46.595   4.5452   38.888   5.8901 7.706997 7.439876 
1 1 1   14   15   23 o   56.598   3.2241   32.329   3.6361   31.192   4.9023   33.719   5.4214   55.518   4.4150   57.677   4.6997 -2.158997 6.448277 
1 1 1   14   15   24 o   64.203   3.0267   41.584   3.8684   40.114   5.1885   43.424   5.8046   62.960   4.1204   65.445   4.4347 -2.485050 6.053471 
1 1 1   14   15   25 o   63.808   2.8082   41.390   3.5629   38.621   5.2122   43.818   4.8813   61.748   4.2206   65.867   3.7054 -4.119648 5.616352 
1 1 1   14   15   26 o   63.024   3.2280   40.304   4.0326   39.777   5.3433   41.001   6.1467   62.612   4.2670   63.436   4.8448 -0.8242302 6.455951 
1 1 1   14   15   27 o   60.044   3.6578   37.074   3.9267   36.440   7.4145   37.320   4.6292   59.376   6.2436   60.711   3.8125 -1.334824 7.315598 
1 1 1   14   15   28 o   22.502   4.1018   4.9999   2.0587   9.0391   3.0683   1.6929   2.7763   29.231   5.4513   15.772   6.1305 13.45871 8.203622 
1 1 1   14   15   29 o   49.167   3.0364   24.504   2.9629   25.555   4.5151   23.709   3.9265   50.042   4.5113   48.292   4.0654 1.750462 6.072875 
1 1 1   14   15   30 o   47.933   3.0994   24.003   2.8899   20.872   4.4560   26.277   3.7965   45.028   4.9480   50.837   3.7340 -5.808876 6.198845 
1 1 1   14   15   31 o   81.438   2.8913   67.789   4.7067   65.937   6.6962   69.597   6.6171   80.304   4.1693   82.572   4.0069 -2.268005 5.782606 
1 1 1   14   15   32 f   56.767   3.8559   35.077   4.0794   38.714   5.1156   28.725   6.7607   61.471   4.1610   52.063   6.4928 9.408642 7.711715 
1 1 1   14   15   33 o   75.610   3.6036   60.990   5.1244   64.348   6.3760   54.864   8.6119   79.191   4.0257   72.028   5.9781 7.163147 7.207224 
1 1 1   14   15   34 o   70.575   3.5478   51.248   4.7932   49.558   5.9343   54.420   8.1299   69.320   4.2804   71.830   5.6591 -2.509956 7.095549 
1 1 1   14   15   35 o   35.385   4.8171   13.867   3.2215   13.189   4.1234   14.929   5.1612   34.580   6.1855   36.189   7.3864 -1.609379 9.634286 
1 1 1   14   15   36 o   20.411   5.3285   4.2217   2.9135   1.4035   5.3173   5.4307   3.4828   18.790   8.0147   22.031   7.0239 -3.241491 10.65698 
1 1 1   14   15   37 o   32.512   5.9678   12.962   4.0960   8.3642   5.8833   17.286   5.7062   26.498   9.1382   38.525   7.6779 -12.02714 11.93554 
1 1 1   14   15   38 o   24.233   5.6108   6.9180   3.3787   3.2880   5.1649   9.6333   4.4670   20.118   8.1760   28.348   7.6862 -8.230480 11.22159 
1 1 1   14   15   39 o   26.970   5.1747   8.1597   2.8600   5.8939   3.6426   11.801   4.6180   22.506   7.1841   31.435   7.4497 -8.929483 10.34934 
1 1 1   14   15   40 o   23.071   5.4592   6.2996   2.8546   6.2141   3.4619   6.4811   5.0457   22.874   6.9526   23.269   8.4186 -0.3950462 10.91842 
1 1 1   14   15   41 o   16.855   7.1510   1.5662   4.1933   1.5662   4.1933  ?   ?    16.855   7.1510  ?   ?       ?      ? 
1 1 1   14   15   42 o   28.762   5.4844   10.656   3.3360   7.7476   4.8417   13.285   4.6028   24.535   8.2955   32.990   7.1764 -8.454876 10.96888 
1 1 1   14   15   43 o   21.730   7.8445   6.0184   4.3788   6.0184   4.3788  ?   ?    21.730   7.8445  ?   ?       ?      ? 
1 1 1   14   15   44 o   21.608   5.3726   5.8184   2.8547   6.7256   4.4370   5.1776   3.7291   22.689   7.9251   20.527   7.2560 2.162022 10.74513 
1 1 1   14   15   45 o   18.725   4.8730   4.2624   2.4305   5.2006   3.4262   3.3120   3.4483   20.111   6.9700   17.339   6.8121 2.772619 9.746064 
1 1 1   14   15   46 o   19.829   5.0542   5.0937   2.6113   6.0138   3.4832   3.9130   3.9458   21.346   7.0361   18.313   7.2576 3.033209 10.10836 
1 1 1   14   16    0 o  226.698   3.6208  515.856   23.190  515.856   23.190  515.856   23.190  226.698   5.1206  226.698   5.1206 -0.000000 0.000000 
1 1 1   14   16    1 o  126.822   2.6847  161.690   6.6406  163.330   8.5206  159.153   10.598  127.679   3.3367  125.965   4.2068 1.713837 5.369455 
1 1 1   14   16    2 o   62.277   2.9153   40.399   3.4424   44.593   4.3755   33.586   5.5767   66.716   3.2792   57.838   4.8210 8.877804 5.830557 
1 1 1   14   16    3 o  163.035   2.8657  266.991   9.1406  268.660   11.783  264.469   14.484  163.725   3.5985  162.345   4.4609 1.379669 5.731407 
1 1 1   14   16    4 o  255.793   3.5842  661.669   17.886  678.388   23.060  636.420   28.338  260.011   4.4344  251.575   5.6321 8.435822 7.168299 
1 1 1   14   16    5 o   77.966   2.6329   60.233   4.0183   57.687   5.1295   64.277   6.4650   75.875   3.3802   80.057   4.0377 -4.182045 5.265842 
1 1 1   14   16    6 o  121.206   2.6403  146.012   6.2385  141.833   7.9243  152.823   10.117  118.976   3.3302  123.436   4.0981 -4.460403 5.280636 
1 1 1   14   16    7 o  168.957   2.8709  286.471   9.4527  287.010   12.086  285.622   15.169  169.219   3.5712  168.695   4.4960 0.5233612 5.741737 
1 1 1   14   16    8 o  189.170   4.5803  360.521   17.322  346.344   24.294  375.183   24.705  185.371   6.5529  192.969   6.4013 -7.598022 9.160630 
1 1 1   14   16    9 o  130.292   2.8967  169.932   7.5365  163.962   10.313  176.775   11.040  127.848   4.0333  132.736   4.1588 -4.888451 5.793367 
1 1 1   14   16   10 o   84.012   2.6579   70.024   4.2670   68.274   5.2722   73.348   7.2649   82.540   3.1937   85.483   4.2493 -2.942291 5.315710 
1 1 1   14   16   11 o  260.881   3.6029  690.821   18.284  712.917   23.502  656.944   29.101  266.408   4.4110  255.355   5.6981 11.05318 7.205896 
1 1 1   14   16   12 o   92.578   2.5654   85.143   4.5761   82.927   5.7128   89.111   7.6442   90.952   3.1405   94.204   4.0572 -3.252251 5.130709 
1 1 1   14   16   13 o   49.900   5.1254   26.345   4.1351   26.990   4.7343   24.270   8.4926   51.811   4.5688   47.988   9.1763 3.822891 10.25079 
1 1 1   14   16   14 o   64.778   3.6803   38.542   4.3184   34.128   5.0099   51.303   8.5181   58.274   4.2986   71.282   5.9750 -13.00817 7.360576 
1 1 1   14   16   15 o   90.288   3.9825   88.963   5.4446   93.058   6.0687   72.073   12.326   96.328   3.1500   84.247   7.3157 12.08147 7.965017 
1 1 1   14   16   16 o  121.042   3.5924  148.351   7.0663  148.798   7.9530  146.673   15.399  121.773   3.2655  120.312   6.3997 1.460327 7.184706 
1 1 1   14   16   17 o   36.598   2.8861   11.234   1.8934   8.7580   2.1672   19.215   3.8912   29.521   3.6707   43.675   4.4547 -14.15456 5.772169 
1 1 1   14   16   18 o   56.730   2.8524   32.982   2.9922   34.012   3.6324   30.809   5.2777   58.206   3.1203   55.254   4.7759 2.952324 5.704822 
1 1 1   14   16   19 o  142.789   2.7015  204.601   7.4635  202.816   9.4112  207.626   12.252  142.067   3.3123  143.511   4.2687 -1.444046 5.403070 
1 1 1   14   16   20 o   74.541   2.5977   56.043   3.5990   56.207   4.3546   55.688   6.3930   74.809   2.9105   74.273   4.3037 0.5364990 5.195446 
1 1 1   14   16   21 o   72.300   2.9422   52.473   4.2324   49.908   5.6537   55.744   6.3837   70.325   4.0197   74.275   4.2974 -3.950058 5.884315 
1 1 1   14   16   22 o   47.746   3.3265   23.069   3.1317   22.901   4.0938   23.306   4.8627   47.588   4.3013   47.903   5.0755 -0.3148232 6.652961 
1 1 1   14   16   23 o   42.273   3.5326   18.044   2.9654   17.123   3.9268   19.265   4.5235   41.058   4.7821   43.489   5.2008 -2.430931 7.065206 
1 1 1   14   16   24 o   49.032   3.2856   24.182   3.1706   23.160   4.0957   25.710   5.0087   47.808   4.2834   50.255   4.9833 -2.446953 6.571202 
1 1 1   14   16   25 o  114.081   2.9999  132.355   6.8172  137.352   9.3493  126.680   9.9619  116.470   4.0136  111.691   4.4596 4.778282 5.999724 
1 1 1   14   16   26 o   29.797   6.9740   7.1973   4.0031   5.4938   4.4359   14.672   9.2919   23.444   7.9403   36.151   11.467 -12.70706 13.94809 
1 1 1   14   16   27 o   54.742   3.3716   30.648   3.6678   31.283   4.9487   29.875   5.4635   55.440   4.4632   54.044   5.0547 1.395695 6.743156 
1 1 1   14   16   28 o   50.195   3.3257   25.652   3.3238   24.896   4.4671   26.589   4.9750   49.410   4.5204   50.980   4.8793 -1.570572 6.651469 
1 1 1   14   16   29 f   22.548   4.6739   5.3007   2.2572   6.8505   3.4111   4.0933   3.0107   25.092   6.6777   20.003   6.5415 5.089090 9.347897 
1 1 1   14   16   30 o   50.854   3.1488   27.407   3.0719   22.429   4.7965   30.870   4.0000   46.597   5.1467   55.111   3.6290 -8.513622 6.297514 
1 1 1   14   16   31 o   71.236   3.5136   51.729   4.8115   49.754   5.9794   55.356   8.1040   69.639   4.2931   72.834   5.5634 -3.194153 7.027230 
1 1 1   14   16   32 o   68.652   3.5266   48.143   4.6723   46.192   5.8345   51.631   7.8009   67.032   4.3520   70.271   5.5506 -3.238731 7.053294 
1 1 1   14   16   33 f   37.392   4.6201   15.376   3.2343   15.900   4.0907   14.502   5.2823   38.976   5.2476   35.807   7.6054 3.168976 9.240128 
1 1 1   14   16   34 o   42.934   4.3558   19.720   3.6414   19.639   4.6559   19.848   5.8435   43.153   5.3946   42.714   6.8403 0.4387741 8.711522 
1 1 1   14   16   35 f   32.915   4.2620   11.702   2.7352   13.703   4.1085   10.110   3.6655   35.766   5.7436   30.065   6.2985 5.700844 8.524091 
1 1 1   14   16   36 o   37.902   3.9428   15.334   2.9798   17.055   4.3386   13.797   4.0998   39.975   5.4266   35.828   5.7214 4.146946 7.885609 
1 1 1   14   16   37 o   39.058   5.7687   0.0000   0.0000  ?   ?    16.578   4.5063  ?   ?    39.058   5.7687      ?      ? 
1 1 1   14   16   38 o   18.773   7.3748   0.0000   0.0000  ?   ?    3.1011   4.0412  ?   ?    18.773   7.3748      ?      ? 
1 1 1   14   16   39 o   33.626   5.5301   14.057   3.8330   9.3341   5.5765   18.286   5.2774   27.045   8.9027   40.207   6.5628 -13.16157 11.06019 
1 1 1   14   16   40 o   43.047   5.3940   23.157   4.3530   14.051   6.2097   31.955   6.1039   32.426   9.1674   53.667   5.6868 -21.24039 10.78802 
1 1 1   14   16   41 o   23.629   7.1339   6.7910   3.6529   6.7910   3.6529  ?   ?    23.629   7.1339  ?   ?       ?      ? 
1 1 1   14   16   42 o   11.048   5.2187  -2.7438   3.0683  -2.7438   3.0683  ?   ?    11.048   5.2187  ?   ?       ?      ? 
1 1 1   14   16   43 o   59.439   3.8199   40.218   4.4031   40.993   5.6493   39.017   7.0280   61.111   4.6222   57.768   6.0830 3.343269 7.639840 
1 1 1   14   16   44 o   13.448   4.2520  -0.5049   2.3638  -1.9964   3.1636   1.3801   3.5566   11.607   5.4368   15.289   6.5391 -3.682112 8.504064 
1 1 1   14   16   45 o   18.940   4.6797   4.0656   2.4311   0.9841   3.4858   6.9842   3.3923   14.684   6.3803   23.195   6.8476 -8.511004 9.359344 
1 1 1   14   16   46 o   12.235   3.9167  -0.3956   2.0397  -0.5557   3.1724  -0.2828   2.6630   12.576   5.7238   11.894   5.3479 0.6820755 7.833436 
1 1 1   14   17    0 o   23.330   6.3348   7.4478   3.9347   7.4478   3.9347   7.4478   3.9347   23.330   8.9587   23.330   8.9587 -0.000000 0.000000 
1 1 1   14   17    1 o   19.673   4.8316   3.2460   2.3144   2.2012   2.9942   4.7967   3.6478   17.180   6.4445   22.166   7.2004 -4.985508 9.663205 
1 1 1   14   17    2 o  109.966   2.9257  121.214   6.4285  114.052   8.9729  128.766   9.2143  106.625   4.2077  113.307   4.0661 -6.681595 5.851330 
1 1 1   14   17    3 o   84.590   2.9859   71.738   5.0404   78.469   7.2377   65.400   7.0234   88.448   4.0915   80.732   4.3498 7.716110 5.971718 
1 1 1   14   17    4 o  215.358   3.2285  467.431   13.579  474.550   17.492  456.634   21.543  217.521   4.0208  213.194   5.0523 4.327026 6.457028 
1 1 1   14   17    5 o   76.292   2.7469   59.566   4.0327   63.307   5.1481   53.623   6.4878   79.489   3.2382   73.095   4.4379 6.394012 5.493766 
1 1 1   14   17    6 o  173.419   2.9204  301.980   9.8851  302.943   12.678  300.488   15.787  173.833   3.6467  173.004   4.5626 0.8288727 5.840816 
1 1 1   14   17    7 o  116.735   2.7129  138.176   6.1242  142.951   7.8048  130.525   9.8792  119.435   3.2674  114.035   4.3316 5.400383 5.425757 
1 1 1   14   17    8 o  219.781   4.1081  490.171   15.579  493.839   17.998  479.209   31.113  221.836   4.0566  217.726   7.1450 4.110062 8.216269 
1 1 1   14   17    9 o  116.690   3.5319  138.304   7.7068  140.874   9.4128  133.078   13.423  118.474   3.9725  114.906   5.8409 3.567818 7.063779 
1 1 1   14   17   10 o  178.005   2.9258  317.172   10.172  313.471   13.014  322.982   16.306  176.753   3.6815  179.257   4.5483 -2.503128 5.851545 
1 1 1   14   17   11 o  110.073   3.4943  123.135   6.3396  124.085   7.1804  119.778   13.501  111.243   3.2273  108.902   6.1987 2.340981 6.988534 
1 1 1   14   17   12 o   25.255   5.3658   6.7517   2.2903   7.2584   2.4066   1.8836   7.4591   26.870   4.4783   23.641   9.7525 3.228514 10.73152 
1 1 1   14   17   13 o  220.486   4.1579  485.605   15.587  480.960   17.810  500.810   32.222  218.804   4.0698  222.168   7.2518 -3.363556 8.315733 
1 1 1   14   17   14 o  164.928   3.8710  268.483   11.885  258.633   14.268  290.806   21.480  160.345   4.4492  169.511   6.3359 -9.166458 7.742001 
1 1 1   14   17   15 o   65.366   3.0181   42.892   3.9411   40.736   5.4224   45.307   5.7382   63.629   4.2609   67.103   4.2756 -3.474094 6.036285 
1 1 1   14   17   16 f   94.170   2.7956   89.120   5.2433   88.297   7.0841   90.117   7.7974   93.714   3.7796   94.627   4.1201 -0.9127808 5.591130 
1 1 1   14   17   17 o   40.463   3.2499   16.662   2.4338   16.916   2.9441   16.113   4.3252   41.022   3.5884   39.904   5.4195 1.118462 6.499862 
1 1 1   14   17   18 o  169.750   2.8992  290.705   9.5521  291.869   12.142  288.816   15.473  170.353   3.5638  169.147   4.5739 1.205826 5.798347 
1 1 1   14   17   19 f   19.129   4.1364   3.7053   1.5770   3.8258   1.8026   3.3122   3.2561   19.075   4.7399   19.183   6.7803 -0.1080551 8.272831 
1 1 1   14   17   20 o   78.421   2.5699   61.274   3.5204   60.564   4.0731   63.371   6.9998   77.672   2.6220   79.170   4.4208 -1.497726 5.139848 
1 1 1   14   17   21 o  149.782   3.0663  226.472   9.1752  218.196   12.614  235.771   13.370  146.898   4.2935  152.666   4.3790 -5.767914 6.132661 
1 1 1   14   17   22 o   39.934   3.7078   15.944   2.9267   13.024   3.8753   19.820   4.4651   35.733   5.4227   44.136   5.0583 -8.403168 7.415645 
1 1 1   14   17   23 o  129.396   3.0226  169.516   7.8011  167.869   10.626  171.442   11.490  128.773   4.1258  130.019   4.4184 -1.246841 6.045218 
1 1 1   14   17   24 o   72.094   3.0086   52.535   4.3268   50.640   5.8726   54.786   6.3995   70.699   4.1532   73.489   4.3541 -2.789833 6.017249 
1 1 1   14   17   25 o   31.935   6.2991   9.2298   3.1936   8.3667   3.4450   14.505   8.5165   27.930   6.3147   35.939   10.901 -8.008579 12.59813 
1 1 1   14   17   26 o  162.645   3.9061  271.749   12.133  271.255   20.402  272.019   15.091  161.889   6.3012  163.402   4.6179 -1.511932 7.812193 
1 1 1   14   17   27 o   44.462   3.5980   19.890   3.1702   17.446   4.1611   23.270   4.8943   41.276   5.0406   47.649   5.1358 -6.373009 7.196079 
1 1 1   14   17   28 o   58.710   3.0658   34.717   3.5766   30.605   4.7598   40.050   5.4204   54.765   4.3456   62.654   4.3256 -7.889187 6.131536 
1 1 1   14   17   29 o   33.462   3.9063   11.390   2.5763   10.359   3.3194   12.950   4.0855   31.656   5.2429   35.268   5.7921 -3.611486 7.812631 
1 1 1   14   17   30 o   18.231   4.2917   2.1108   2.2893   6.4249   3.1821  -2.5181   3.2961   24.237   6.4495   12.226   5.6639 12.01137 8.583446 
1 1 1   14   17   31 o   78.666   3.5055   63.506   5.2895   62.147   6.5804   65.986   8.8922   77.850   4.2263   79.481   5.5939 -1.631157 7.010938 
1 1 1   14   17   32 o   33.683   5.0933   11.610   3.0931   9.9147   3.6529   15.905   5.8143   30.022   6.2862   37.345   8.0156 -7.322937 10.18659 
1 1 1   14   17   33 o   32.758   5.6620   12.368   3.6840   11.485   5.2661   13.214   5.1557   31.479   8.2606   34.037   7.7456 -2.558142 11.32390 
1 1 1   14   17   34 o   37.347   5.8773   16.652   4.2357   14.864   6.5972   17.906   5.5248   34.908   9.2853   39.787   7.2080 -4.879868 11.75467 
1 1 1   14   17   35 o   24.636   5.6879   7.0438   3.1092   5.9597   5.8108   7.4786   3.6803   23.765   8.9642   25.508   7.0037 -1.743305 11.37579 
1 1 1   14   17   36 o   27.793   6.7611   0.0000   0.0000  ?   ?    8.8693   3.7275  ?   ?    27.793   6.7611      ?      ? 
1 1 1   14   17   37 o   36.498   5.6518   0.0000   0.0000  ?   ?    14.455   4.1255  ?   ?    36.498   5.6518      ?      ? 
1 1 1   14   17   38 o   37.409   4.3101   15.627   3.1111   12.806   4.3096   18.697   4.4958   33.283   6.7095   41.535   5.4121 -8.251972 8.620225 
1 1 1   14   17   39 o   42.626   4.2318   20.046   3.5211   19.249   4.4877   21.323   5.6793   41.983   5.3447   43.270   6.5627 -1.287296 8.463690 
1 1 1   14   17   40 o   20.481   5.1076   4.8740   2.6425   5.7627   3.3904   3.4987   4.2177   21.960   6.9225   19.001   7.5120 2.959204 10.21526 
1 1 1   14   17   41 o   20.141   6.9321   4.7233   3.3841   4.7233   3.3841  ?   ?    20.141   6.9321  ?   ?       ?      ? 
1 1 1   14   17   42 o   14.830   6.3505   1.0231   3.3614   1.0231   3.3614  ?   ?    14.830   6.3505  ?   ?       ?      ? 
1 1 1   14   17   43 o   15.826   4.3469   0.8068   2.3676   5.2156   3.3474  -3.6068   3.3492   20.617   6.8975   11.035   5.2922 9.582232 8.693867 
1 1 1   14   17   44 o   13.215   4.1484  -0.0245   2.2372  -1.4856   3.3756   1.1199   2.9874   12.321   5.7171   14.110   6.0126 -1.788723 8.296804 
1 1 1   14   17   45 o   16.045   4.6215   2.4134   2.3196   2.2312   3.5617   2.5476   3.0567   16.086   6.6941   16.003   6.3735 0.8247948E-01 9.242989 
1 1 1   14   18    0 o   16.479   6.2990   3.9257   4.0424   3.9257   4.0424   3.9257   4.0424   16.479   8.9081   16.479   8.9081 -0.000000 0.000000 
1 1 1   14   18    1 o   98.231   2.8892   96.659   5.6703   93.682   7.8056   99.986   8.2508   96.635   4.0387   99.827   4.1326 -3.191292 5.778356 
1 1 1   14   18    2 o  120.645   2.9028  145.985   7.0003  152.882   9.9959  139.348   9.8065  123.445   4.0487  117.844   4.1608 5.601364 5.805559 
1 1 1   14   18    3 o  251.376   3.8183  635.692   19.192  619.045   27.112  652.415   27.172  248.058   5.4648  254.693   5.3343 -6.634186 7.636665 
1 1 1   14   18    4 o  101.665   3.5308  103.682   6.8633  104.630   11.567  103.167   8.5266  101.947   5.6729  101.384   4.2051 0.5625839 7.061512 
1 1 1   14   18    5 o   71.203   3.1317   50.779   4.4315   43.306   6.0987   59.137   6.4503   65.653   4.6446   76.753   4.2020 -11.09972 6.263303 
1 1 1   14   18    6 o   61.371   3.1160   37.794   3.8191   37.162   5.2427   38.508   5.5745   60.831   4.3092   61.911   4.5021 -1.079521 6.232029 
1 1 1   14   18    7 o  144.548   2.7400  207.549   7.7501  199.785   9.8957  219.868   12.464  141.135   3.5058  147.961   4.2120 -6.826126 5.480070 
1 1 1   14   18    8 o   30.475   4.3103   10.587   2.3643   12.278   2.8655   6.9796   4.1848   34.966   4.0975   25.985   7.5845 8.981083 8.620601 
1 1 1   14   18    9 o  132.769   4.0590  177.031   10.778  177.031   10.778  ?   ?   132.769   4.0590  ?   ?       ?      ? 
1 1 1   14   18   10 o  142.642   3.9386  209.231   10.170  215.143   12.145  195.353   18.606  146.342   4.1494  138.941   6.6957 7.400848 7.877172 
1 1 1   14   18   11 o   71.999   3.4663   48.797   4.0355   46.617   4.4843   58.083   9.2549   68.175   3.2888   75.824   6.1029 -7.648369 6.932644 
1 1 1   14   18   12 o   33.347   5.6552   11.164   2.5738   11.130   2.7238   11.449   7.8635   33.280   4.0923   33.413   10.544 -0.1329803 11.31047 
1 1 1   14   18   13 o   76.111   2.6523   57.183   3.8843   54.669   4.8224   61.826   6.5542   73.812   3.2666   78.410   4.1795 -4.597427 5.304607 
1 1 1   14   18   14 o   61.743   2.6812   37.710   3.2077   35.983   4.0212   40.731   5.3192   59.865   3.3586   63.621   4.1804 -3.756237 5.362418 
1 1 1   14   18   15 o  102.693   2.8932  106.153   5.9385  111.080   8.4405  101.323   8.3568  105.065   4.0168  100.321   4.1650 4.743896 5.786343 
1 1 1   14   18   16 o  114.001   3.5877  130.462   7.7714  134.231   13.330  128.522   9.5651  115.056   5.7929  112.946   4.2344 2.109505 7.175496 
1 1 1   14   18   17 o  195.076   3.4133  385.876   13.274  412.627   18.535  357.707   19.020  202.142   4.5846  188.010   5.0581 14.13118 6.826674 
1 1 1   14   18   18 o   89.802   2.5271   82.026   4.0919   83.167   4.8541   79.222   7.6068   91.026   2.6663   88.578   4.2938 2.447701 5.054291 
1 1 1   14   18   19 o   62.170   2.7693   39.477   3.0022   40.007   3.4926   37.978   5.8751   63.114   2.7669   61.225   4.7979 1.888412 5.538548 
1 1 1   14   18   20 o   79.354   2.5054   62.158   3.5405   60.663   4.1287   66.312   6.8823   77.720   2.6561   80.989   4.2489 -3.269218 5.010814 
1 1 1   14   18   21 o   38.070   3.7344   14.800   2.8028   14.959   3.6801   14.580   4.3251   38.377   4.7947   37.763   5.7266 0.6137810 7.468842 
1 1 1   14   18   22 o   37.364   3.7593   14.206   2.8018   13.719   3.8026   14.785   4.1441   36.683   5.1831   38.044   5.4465 -1.360992 7.518531 
1 1 1   14   18   23 o   51.806   3.3795   27.156   3.4911   25.436   4.7198   29.235   5.1876   50.015   4.7184   53.597   4.8395 -3.581959 6.758952 
1 1 1   14   18   24 o   43.737   5.8955   20.392   3.7282   20.301   4.0668   20.872   9.3337   44.669   4.5521   42.805   10.877 1.863754 11.79090 
1 1 1   14   18   25 o   89.856   4.4235   80.509   7.7830   69.363   9.8536   98.997   12.690   82.000   6.0083   97.711   6.4939 -15.71163 8.847047 
1 1 1   14   18   26 o  115.488   3.0506  135.192   7.0331  126.767   9.6083  144.917   10.323  111.630   4.3036  119.345   4.3247 -7.714394 6.101205 
1 1 1   14   18   27 o   51.729   3.2592   26.888   3.3427   23.672   4.3959   31.297   5.1470   48.134   4.5664   55.324   4.6516 -7.190475 6.518393 
1 1 1   14   18   28 o   78.969   3.0322   63.667   4.7783   62.513   6.5188   65.007   7.0246   78.245   4.1656   79.693   4.4072 -1.447731 6.064314 
1 1 1   14   18   29 o   47.657   4.0183   23.767   3.7540   23.131   5.8700   24.207   4.8832   46.911   6.2565   48.403   5.0442 -1.491856 8.036678 
1 1 1   14   18   30 o   32.505   4.8039   12.258   3.2470   4.3148   4.7079   19.464   4.4843   21.707   8.0931   43.303   5.1778 -21.59620 9.607724 
1 1 1   14   18   31 o   54.941   4.2390   31.974   4.6326   35.810   6.5787   28.201   6.5246   58.390   5.6334   51.491   6.3356 6.898949 8.477911 
1 1 1   14   18   32 o   14.388   6.3308  -0.4954   3.5207  -0.4954   3.5207  ?   ?    14.388   6.3308  ?   ?       ?      ? 
1 1 1   14   18   33 o   19.886   8.2644   2.2683   5.4173   2.2683   5.4173  ?   ?    19.886   8.2644  ?   ?       ?      ? 
1 1 1   14   18   34 o   29.203   4.6983   9.3921   2.6337   11.167   4.2466   8.2824   3.3573   31.271   6.9702   27.134   6.3017 4.136131 9.396600 
1 1 1   14   18   35 o   30.728   5.6730   10.737   3.4168   13.343   5.7312   9.2992   4.2559   33.224   8.5711   28.232   7.4342 4.992512 11.34595 
1 1 1   14   18   36 o   39.184   4.8375   17.976   3.5376   15.029   5.5939   19.940   4.5668   35.290   8.0938   43.078   5.3006 -7.788681 9.674982 
1 1 1   14   18   37 o   22.715   4.9807   5.7720   3.1445  -1.9036   5.2322   10.112   3.9343   15.920   7.2785   29.510   6.8010 -13.58943 9.961431 
1 1 1   14   18   38 o   37.474   4.2383   15.966   3.0329   18.591   4.1896   13.076   4.3961   41.519   5.0454   33.429   6.8114 8.089447 8.476565 
1 1 1   14   18   39 o   20.323   5.0284   4.6414   2.5727   3.2975   3.6363   5.9884   3.6403   18.291   7.0352   22.356   7.1865 -4.065149 10.05683 
1 1 1   14   18   40 o   34.314   4.9507   13.482   3.2180   11.027   4.0671   17.593   5.2623   30.327   6.8644   38.301   7.1356 -7.974092 9.901399 
1 1 1   14   18   41 o   22.266   7.4124   6.1762   3.8658   6.1762   3.8658  ?   ?    22.266   7.4124  ?   ?       ?      ? 
1 1 1   14   18   42 o   13.505   6.1283  -0.6829   3.5774  -0.6829   3.5774  ?   ?    13.505   6.1283  ?   ?       ?      ? 
1 1 1   14   18   43 f   24.045   4.9547   7.9491   2.8910   11.016   3.6944   3.1044   4.6433   29.957   6.3585   18.133   7.6004 11.82443 9.909398 
1 1 1   14   18   44 o   14.892   4.4251   1.5027   2.2413   2.2254   3.2596   0.8547   3.0867   15.809   6.4716   13.975   6.0371 1.833583 8.850286 
1 1 1   14   18   45 o   12.688   4.0084  -0.0331   2.0665   0.2911   3.1157  -0.2877   2.7613   13.284   5.8875   12.093   5.4410 1.190781 8.016738 
1 1 1   14   19    0 o  105.622   2.9401  112.309   8.7539  112.309   8.7539  112.309   8.7539  105.622   4.1580  105.622   4.1580 -0.000000 0.000000 
1 1 1   14   19    1 o  131.591   2.9948  174.019   7.8728  183.998   11.152  164.105   11.116  135.369   4.1192  127.812   4.3484 7.556450 5.989686 
1 1 1   14   19    2 o  180.124   3.2892  326.148   11.849  329.710   16.803  322.625   16.711  181.105   4.6391  179.143   4.6641 1.961395 6.578395 
1 1 1   14   19    3 o  119.383   2.9597  143.156   7.0648  147.409   10.011  138.938   9.9712  121.156   4.1315  117.611   4.2391 3.545532 5.919369 
1 1 1   14   19    4 o   97.696   2.8580   95.806   5.5833   97.622   7.9860   94.069   7.8089   98.600   4.0497   96.791   4.0339 1.809044 5.715979 
1 1 1   14   19    5 o   80.532   2.9609   65.143   4.7689   64.567   6.7184   65.727   6.7704   80.173   4.1899   80.891   4.1849 -0.7176208 5.921878 
1 1 1   14   19    6 o  177.262   3.9691  311.659   13.167  302.612   15.908  331.344   23.464  173.483   4.5848  181.040   6.4804 -7.557251 7.938241 
1 1 1   14   19    7 o  117.481   3.7273  139.771   8.0728  140.969   9.7171  137.104   14.504  118.467   4.1012  116.495   6.2250 1.971603 7.454573 
1 1 1   14   19    8 o  168.001   4.0878  290.625   12.675  300.750   15.382  269.210   22.371  172.960   4.4468  163.042   6.8605 9.917770 8.175606 
1 1 1   14   19    9 o   87.073   3.2245   76.037   5.6154   76.037   5.6154  ?   ?    87.073   3.2245  ?   ?       ?      ? 
1 1 1   14   19   10 o   43.788   4.8927   19.992   3.4534   20.179   3.9316   19.363   7.2249   44.794   4.3885   42.781   8.7461 2.012703 9.785379 
1 1 1   14   19   11 o   91.263   2.7149   84.477   4.7482   86.584   5.9618   80.823   7.8518   92.898   3.2088   89.628   4.3802 3.269936 5.429759 
1 1 1   14   19   12 o  123.052   2.9236  152.128   7.1801  149.389   9.8041  155.296   10.545  121.879   4.0221  124.225   4.2442 -2.346619 5.847262 
1 1 1   14   19   13 o   44.201   3.1021   19.302   2.6028   18.527   3.1819   20.871   4.5252   42.931   3.7058   45.471   4.9760 -2.540264 6.204296 
1 1 1   14   19   14 o   94.162   2.6169   88.804   4.7588   87.822   5.9812   90.498   7.8557   93.521   3.1978   94.803   4.1432 -1.282417 5.233710 
1 1 1   14   19   15 o   96.612   2.8718   94.032   5.5477   95.510   7.8080   92.525   7.8837   97.388   4.0087   95.836   4.1131 1.551552 5.743503 
1 1 1   14   19   16 o   41.903   3.6315   17.942   3.0155   19.927   4.1680   15.762   4.3682   44.400   4.6937   39.405   5.5427 4.994442 7.263089 
1 1 1   14   19   17 o   35.510   3.4189   12.723   2.2566   12.643   2.7250   12.897   4.0254   35.416   3.8472   35.605   5.6529 -0.1891975 6.837822 
1 1 1   14   19   18 o   85.548   2.5220   73.641   3.9333   73.524   4.6828   73.924   7.2484   85.561   2.7365   85.536   4.2370 0.2471161E-01 5.043914 
1 1 1   14   19   19 o   88.315   2.5150   77.091   4.0260   75.100   4.7465   82.199   7.6014   86.459   2.7449   90.170   4.2150 -3.710983 5.030015 
1 1 1   14   19   20 o   66.088   2.6959   41.874   3.0612   39.889   3.4852   48.578   6.4038   62.991   2.7664   69.186   4.6280 -6.195198 5.391762 
1 1 1   14   19   21 o   46.003   3.5630   21.294   3.2136   16.029   4.3122   27.871   4.8195   39.613   5.4429   52.393   4.5994 -12.77990 7.125985 
1 1 1   14   19   22 o   43.934   3.6063   20.083   3.0832   21.875   4.0443   17.594   4.7643   46.439   4.3544   41.430   5.7498 5.008606 7.212589 
1 1 1   14   19   23 o   56.774   3.3262   33.321   3.6948   35.710   4.8641   30.064   5.6808   59.340   4.0985   54.208   5.2399 5.132030 6.652369 
1 1 1   14   19   24 o   61.312   9.5179   0.0000   0.0000  ?   ?    40.563   11.671  ?   ?    61.312   9.5179      ?      ? 
1 1 1   14   19   25 o   19.555   7.0331   0.0000   0.0000  ?   ?    3.4612   3.5170  ?   ?    19.555   7.0331      ?      ? 
1 1 1   14   19   26 o   75.467   3.8430   61.977   5.4519   44.942   8.4737   74.010   7.1216   65.659   6.4528   85.274   4.1757 -19.61529 7.686045 
1 1 1   14   19   27 o   76.047   3.6622   59.976   5.4044   58.423   8.6952   60.953   6.8988   74.939   5.8015   77.154   4.4708 -2.215553 7.324301 
1 1 1   14   19   28 o   19.976   5.1322   3.3368   2.7898   0.9706   3.9729   5.6387   3.9185   16.881   7.0503   23.070   7.4600 -6.188631 10.26443 
1 1 1   14   19   29 o   53.770   4.3439   30.731   4.6024   25.112   6.5381   36.251   6.4797   48.578   6.7295   58.961   5.4949 -10.38297 8.687873 
1 1 1   14   19   30 o   80.062   3.4807   65.020   5.3986   60.986   6.7513   72.173   8.9905   76.984   4.3849   83.140   5.4069 -6.155396 6.961420 
1 1 1   14   19   31 o   58.399   4.3434   35.193   5.0730   35.193   5.0730  ?   ?    58.399   4.3434  ?   ?       ?      ? 
1 1 1   14   19   32 o   24.743   6.6326   6.8580   3.3500   6.8580   3.3500  ?   ?    24.743   6.6326  ?   ?       ?      ? 
1 1 1   14   19   33 o   67.534   3.7065   49.186   4.8283   52.452   6.2155   44.217   7.6671   70.982   4.3783   64.086   5.9819 6.895638 7.412994 
1 1 1   14   19   34 o   47.544   4.8627   25.312   4.1631   25.490   5.0614   24.941   7.3198   49.018   5.1628   46.070   8.2419 2.947796 9.725373 
1 1 1   14   19   35 o   24.706   9.1706   0.0000   0.0000  ?   ?    6.9384   6.0316  ?   ?    24.706   9.1706      ?      ? 
1 1 1   14   19   36 o   19.992   5.7751   2.0901   3.8425  -1.4432   5.1974   6.3497   5.7066   16.196   7.3593   23.788   8.9021 -7.592293 11.55022 
1 1 1   14   19   37 o   14.420   4.4716  -0.5081   2.6418  -6.5472   4.9813   1.8552   3.1161   12.900   6.2447   15.940   6.4019 -3.039809 8.943196 
1 1 1   14   19   38 o   14.035   4.1341  -0.8906   2.3233  -6.2694   3.5106   3.3010   3.0990   10.163   4.9989   17.907   6.5859 -7.743925 8.268220 
1 1 1   14   19   39 o   30.582   4.9889   11.402   3.0186   9.0398   4.2936   13.710   4.2448   26.901   7.6286   34.264   6.4313 -7.362633 9.977845 
1 1 1   14   19   40 o   21.569   5.6987   4.2584   3.0245   2.4506   3.5216   9.3400   5.9044   16.939   6.8047   26.199   9.1431 -9.260443 11.39733 
1 1 1   14   19   41 o   17.139   4.8602   2.7523   2.5691   3.5497   3.4067   1.7006   3.9122   18.027   6.8450   16.252   6.9016 1.775869 9.720358 
1 1 1   14   19   42 o   15.250   4.4234   1.3690   2.2882   3.2884   3.1228  -0.8562   3.3624   17.479   6.5766   13.020   5.9171 4.459067 8.846705 
1 1 1   14   19   43 o   22.270   7.1200   6.5686   3.5769   6.5686   3.5769  ?   ?    22.270   7.1200  ?   ?       ?      ? 
1 1 1   14   19   44 o   13.658   4.1876   0.3900   2.1355   2.0340   3.2422  -0.8697   2.8381   15.521   6.4184   11.795   5.3804 3.726421 8.375221 
1 1 1   14   20    0 o  252.259   3.8960  639.805   27.768  639.805   27.768  639.805   27.768  252.259   5.5098  252.259   5.5098 -0.000000 0.000000 
1 1 1   14   20    1 o  152.373   3.9708  236.193   11.197  239.733   13.542  228.544   19.906  154.440   4.3842  150.306   6.6219 4.134064 7.941666 
1 1 1   14   20    2 o   78.286   4.1437   64.381   5.7337   67.641   6.7907   56.286   10.701   82.057   4.1378   74.515   7.1805 7.542648 8.287377 
1 1 1   14   20    3 o  163.233   3.9655  266.391   12.102  262.288   14.653  275.194   21.463  161.509   4.5364  164.957   6.5055 -3.448532 7.931007 
1 1 1   14   20    4 o   78.686   3.8742   59.858   5.4756   56.834   6.3832   68.281   10.654   75.205   4.2438   82.166   6.4830 -6.960770 7.748494 
1 1 1   14   20    5 o   95.387   3.6954   91.609   6.4890   91.512   7.7827   91.829   11.753   95.444   4.0771   95.331   6.1645 0.1133347 7.390796 
1 1 1   14   20    6 o   55.996   4.4303   29.987   4.2609   28.478   4.8477   35.116   8.9349   53.209   4.5553   58.782   7.6000 -5.572792 8.860593 
1 1 1   14   20    7 o   84.323   3.7930   71.870   5.8979   72.143   7.0921   71.259   10.620   84.721   4.1856   83.926   6.3269 0.7949677 7.586073 
1 1 1   14   20    8 o  104.809   3.7741  109.879   7.1416  108.658   8.4265  112.993   13.455  103.977   4.0521  105.641   6.3684 -1.663696 7.548218 
1 1 1   14   20    9 o   69.170   3.0674   48.123   4.2307   47.906   5.7583   48.378   6.2366   69.016   4.1717   69.323   4.4982 -0.3069763 6.134892 
1 1 1   14   20   10 o   64.447   5.8381   0.0000   0.0000  ?   ?    42.040   7.5249  ?   ?    64.447   5.8381      ?      ? 
1 1 1   14   20   11 o   56.268   3.6352   31.936   4.0631   32.354   6.1300   31.607   5.4263   56.565   5.4185   55.970   4.8475 0.5950508 7.270383 
1 1 1   14   20   12 o   35.336   3.7668   12.390   2.5878   11.673   3.2550   13.623   4.2664   34.010   4.7853   36.662   5.8186 -2.651413 7.533587 
1 1 1   14   20   13 o  277.454   3.7430  779.736   20.285  782.437   26.062  775.586   32.308  278.422   4.6803  276.486   5.8426 1.935822 7.486094 
1 1 1   14   20   14 o   40.854   3.3968   17.167   2.5479   17.651   3.0742   16.106   4.5537   41.881   3.6702   39.827   5.7168 2.053745 6.793529 
1 1 1   14   20   15 o   20.831   4.0563   4.8166   1.7196   5.5697   2.0438   2.9913   3.1819   23.082   4.5902   18.581   6.6890 4.501131 8.112502 
1 1 1   14   20   16 o   54.498   3.0309   31.137   3.1425   34.573   4.0211   25.747   5.0367   58.606   3.4306   50.390   4.9977 8.215683 6.061880 
1 1 1   14   20   17 o   97.347   2.5418   97.862   4.5386  101.800   5.4896   89.356   8.0679  100.675   2.7264   94.019   4.2906 6.656502 5.083557 
1 1 1   14   20   18 o   79.786   2.9230   64.754   4.6104   67.373   6.1497   61.392   6.9666   81.713   3.7630   77.858   4.4739 3.854965 5.845987 
1 1 1   14   20   19 f   80.415   2.7765   66.314   4.1570   68.067   5.0703   62.720   7.2605   82.226   3.0831   78.604   4.6185 3.622696 5.553002 
1 1 1   14   20   20 o   55.943   3.9357   33.016   4.2307   27.465   6.6245   36.840   5.4980   51.642   6.4138   60.243   4.5632 -8.600815 7.871476 
1 1 1   14   20   21 o   59.237   2.7656   35.951   2.9155   36.513   3.4331   34.499   5.5214   60.238   2.8496   58.235   4.7406 2.003452 5.531139 
1 1 1   14   20   22 o   50.250   4.0540   26.627   3.9231   22.979   6.1894   29.076   5.0722   47.084   6.5726   53.416   4.7478 -6.331856 8.108074 
1 1 1   14   20   23 o   94.703   4.5980   89.718   8.3855   81.602   10.350  105.224   14.305   89.029   5.8128  100.376   7.1259 -11.34720 9.195999 
1 1 1   14   20   24 o   47.204   5.9126   0.0000   0.0000  ?   ?    23.004   5.5821  ?   ?    47.204   5.9126      ?      ? 
1 1 1   14   20   25 o   68.737   3.4114   46.378   4.5605   40.389   5.6957   57.078   7.6127   62.903   4.5274   74.572   5.1042 -11.66920 6.822781 
1 1 1   14   20   26 o   23.645   4.9332   6.1704   2.5193   7.1155   3.2006   4.6314   4.0843   25.588   6.2901   21.701   7.6014 3.886906 9.866479 
1 1 1   14   20   27 o   30.594   4.7490   10.376   2.7936   11.273   3.5176   8.8443   4.5970   32.990   5.3313   28.198   7.8605 4.791939 9.497931 
1 1 1   14   20   28 o   72.366   3.4800   53.227   4.8679   50.667   6.0831   57.786   8.1175   70.259   4.3290   74.474   5.4499 -4.215157 6.960030 
1 1 1   14   20   29 o   47.434   3.5106   23.214   3.3191   22.177   4.4784   24.478   4.9440   46.306   4.8357   48.561   5.0904 -2.255627 7.021152 
1 1 1   14   20   30 o   24.687   6.4000   5.4960   3.3557   4.9731   3.6845   8.0393   8.1261   21.656   7.2365   27.718   10.558 -6.062658 12.79994 
1 1 1   14   20   31 o   73.134   4.1660   55.152   6.0935   55.152   6.0935  ?   ?    73.134   4.1660  ?   ?       ?      ? 
1 1 1   14   20   32 o   50.002   4.3979   28.101   4.1490   31.714   5.3303   22.548   6.6087   54.983   4.8473   45.021   7.3396 9.962311 8.795820 
1 1 1   14   20   33 o   27.197   6.1238   8.3187   4.2571   2.1981   6.1432   13.974   5.9049   20.418   8.6586   33.975   8.6620 -13.55710 12.24755 
1 1 1   14   20   34 o   23.796   5.8375   4.7937   3.9240  -1.0699   5.3410   11.670   5.7841   16.801   7.5629   30.790   8.8942 -13.98939 11.67492 
1 1 1   14   20   35 o   17.857   5.5363   0.7094   3.6563   1.8207   4.3439  -1.9913   6.7716   17.704   7.3816   18.010   8.2532 -0.3062305 11.07261 
1 1 1   14   20   36 o   25.386   5.6694   6.3743   3.0412   4.1137   3.5810   12.224   5.7603   19.701   7.0957   31.070   8.8442 -11.36823 11.33880 
1 1 1   14   20   37 o   30.179   6.8477   11.574   4.5888   8.8981   5.7622   16.215   7.5871   26.316   9.0468   34.042   10.282 -7.725620 13.69537 
1 1 1   14   20   38 o   50.418   4.3530   27.080   4.1340   23.952   4.9648   34.151   7.4650   46.700   5.3155   54.135   6.8948 -7.434368 8.705963 
1 1 1   14   20   39 o   20.608   5.8191   2.6942   3.1082   0.9123   3.5108   9.1538   6.6846   15.199   6.4986   26.016   9.6548 -10.81771 11.63819 
1 1 1   14   20   40 o   42.812   3.8285   20.541   3.2738   19.198   4.5658   21.962   4.6965   41.271   5.5316   44.352   5.2946 -3.081516 7.657048 
1 1 1   14   20   41 o   21.958   4.8899   5.8402   2.5139   3.5574   3.4416   8.4514   3.6808   18.039   6.8710   25.877   6.9596 -7.838638 9.779875 
1 1 1   14   20   42 o   20.751   4.4864   3.9054   2.7437  -2.8053   3.8530   10.808   3.9078   12.335   5.8367   29.168   6.8149 -16.83292 8.972718 
1 1 1   14   20   43 o   17.482   6.9611   3.2953   3.6457   3.2953   3.6457  ?   ?    17.482   6.9611  ?   ?       ?      ? 
1 1 1   14   20   44 o   18.540   4.2802   2.5739   2.3458   8.8795   3.5397  -2.3644   3.1325   25.967   6.7533   11.113   5.2606 14.85377 8.560408 
1 1 1   14   21    0 o   50.264   6.5659   27.821   8.4336   27.821   8.4336   27.821   8.4336   50.264   9.2855   50.264   9.2855 -0.000000 0.000000 
1 1 1   14   21    1 o  213.204   5.0742  461.543   21.626  443.672   30.511  479.585   30.657  209.000   7.2993  217.407   7.0506 -8.406799 10.14847 
1 1 1   14   21    2 o  145.322   4.4325  213.706   12.879  218.726   18.178  208.645   18.250  147.060   6.1804  143.585   6.3553 3.475235 8.864902 
1 1 1   14   21    3 o  125.202   4.3860  158.880   10.957  147.311   15.560  170.261   15.432  120.613   6.4502  129.790   5.9449 -9.177231 8.771916 
1 1 1   14   21    4 o   70.651   4.7316   50.539   6.6359   59.278   9.6238   42.618   9.1622   76.522   6.2883   64.780   7.0718 11.74242 9.463240 
1 1 1   14   21    5 o  209.437   4.2411  439.389   16.744  456.810   29.258  430.904   20.418  212.105   6.8971  206.768   4.9374 5.336594 8.482223 
1 1 1   14   21    6 o  122.241   4.1965   0.0000   0.0000  ?   ?   150.322   10.260  ?   ?   122.241   4.1965      ?      ? 
1 1 1   14   21    7 o   98.646   4.2356   0.0000   0.0000  ?   ?    97.934   8.3564  ?   ?    98.646   4.2356      ?      ? 
1 1 1   14   21    8 o  127.136   4.2193   0.0000   0.0000  ?   ?   162.717   10.728  ?   ?   127.136   4.2193      ?      ? 
1 1 1   14   21    9 o   96.401   4.3557   0.0000   0.0000  ?   ?    93.620   8.3979  ?   ?    96.401   4.3557      ?      ? 
1 1 1   14   21   10 o   50.793   6.1550   0.0000   0.0000  ?   ?    26.196   6.2526  ?   ?    50.793   6.1550      ?      ? 
1 1 1   14   21   11 o  148.336   3.7728  220.188   10.555  230.411   18.452  215.216   12.868  150.579   6.1270  146.093   4.4039 4.486435 7.545547 
1 1 1   14   21   12 o   32.895   4.5210   11.472   2.8854   8.6173   4.1587   14.122   4.0068   28.463   7.2769   37.328   5.3670 -8.865585 9.041988 
1 1 1   14   21   13 o  184.251   3.2763  343.212   12.071  343.076   16.915  343.353   17.232  184.232   4.5907  184.270   4.6758 -0.3768921E-01 6.552659 
1 1 1   14   21   14 o   59.831   2.9173   37.289   3.2578   39.704   4.0271   32.717   5.5418   62.834   3.2046   56.829   4.8759 6.005093 5.834694 
1 1 1   14   21   15 o   34.103   3.8047   12.232   2.3600   12.692   2.9033   11.336   4.0516   35.454   4.0945   32.753   6.4139 2.701134 7.609373 
1 1 1   14   21   16 o  101.717   2.6504  103.795   5.2204  102.165   6.5803  106.563   8.5750  100.749   3.2657  102.685   4.1754 -1.935173 5.300806 
1 1 1   14   21   17 o   49.421   3.3949   24.844   3.3275   20.875   4.6367   29.059   4.7779   45.293   5.1186   53.550   4.4612 -8.257061 6.789849 
1 1 1   14   21   18 o   74.291   2.9160   56.058   4.2876   57.276   5.7058   54.478   6.4985   75.292   3.7891   73.291   4.4334 2.001099 5.831972 
1 1 1   14   21   19 o   49.429   4.2992   25.115   4.2309   24.814   6.2641   25.366   5.7374   49.092   6.3800   49.766   5.7644 -0.6746025 8.598388 
1 1 1   14   21   20 o   69.328   3.4282   51.457   3.5852   52.909   3.9738   45.100   8.3131   72.524   2.7396   66.132   6.2852 6.391571 6.856311 
1 1 1   14   21   21 o   17.886   3.8776   3.6131   1.3611   4.1147   1.4624   0.3612   3.7235   19.840   3.8218   15.933   6.7481 3.906100 7.755209 
1 1 1   14   21   22 o   29.687   3.6637   8.0118   1.5270   7.5376   1.6427   11.025   4.1411   27.347   3.0035   32.027   6.6835 -4.680754 7.327359 
1 1 1   14   21   23 o   31.480   8.1594   10.908   5.1783   10.908   5.1783  ?   ?    31.480   8.1594  ?   ?       ?      ? 
1 1 1   14   21   24 o   47.560   3.8018   22.789   3.5535   20.782   4.5465   25.941   5.6964   45.006   5.0511   50.114   5.6834 -5.108826 7.603547 
1 1 1   14   21   25 o   35.301   4.2754   13.280   2.9095   13.896   3.8815   12.490   4.3957   36.672   5.2922   33.930   6.7164 2.742096 8.550894 
1 1 1   14   21   26 o   56.406   3.3090   32.378   3.7094   27.835   5.0021   37.929   5.5292   52.010   4.8088   60.803   4.5468 -8.793049 6.618003 
1 1 1   14   21   27 o   24.604   4.6093   6.6909   2.6148   10.673   3.5382   1.8981   3.8816   31.483   5.8382   17.725   7.1342 13.75794 9.218528 
1 1 1   14   21   28 o   32.517   4.3816   11.286   2.7835   9.4332   3.8150   13.396   4.0702   29.261   6.6655   35.773   5.6890 -6.511969 8.763198 
1 1 1   14   21   29 o   56.347   4.6844   34.339   4.4069   34.598   5.0383   33.496   9.0923   57.905   4.3505   54.790   8.2974 3.115108 9.368786 
1 1 1   14   21   30 o   64.989   4.7981   45.766   5.2330   45.940   5.9918   45.205   10.743   66.610   4.4977   63.368   8.4770 3.241772 9.596264 
1 1 1   14   21   31 f   66.085   3.7116   47.260   4.7038   51.137   6.0401   41.287   7.4981   70.193   4.3025   61.977   6.0491 8.216343 7.423117 
1 1 1   14   21   32 o   17.848   4.9176   2.3101   2.7977   4.5971   3.2553  -4.1534   5.4724   20.552   6.8020   15.144   7.1039 5.407992 9.835268 
1 1 1   14   21   33 o   44.545   6.2108   23.825   5.3918   25.543   7.3169   21.784   7.9759   47.376   7.7221   41.713   9.7297 5.663483 12.42167 
1 1 1   14   21   34 o   35.409   6.0880   15.966   4.3419   19.095   5.7896   11.945   6.5639   40.417   7.4411   30.400   9.6376 10.01693 12.17592 
1 1 1   14   21   35 o   41.421   5.0507   19.100   3.7740   18.055   4.5224   21.497   6.8496   40.816   5.5399   42.025   8.4467 -1.208462 10.10135 
1 1 1   14   21   36 o   33.502   5.7156   13.711   3.6062   13.426   4.3681   14.322   6.3904   34.000   6.6613   33.004   9.2899 0.9955482 11.43129 
1 1 1   14   21   37 o   28.764   5.8862   9.3188   3.7186   4.9775   4.6506   17.015   6.1921   21.150   8.0073   36.378   8.6297 -15.22845 11.77234 
1 1 1   14   21   38 o   18.250   5.4006   2.6114   3.0235   3.3414   3.3850  -0.2689   6.7238   18.107   6.8384   18.392   8.3608 -0.2857399 10.80125 
1 1 1   14   21   39 o   28.137   5.8102   9.2663   3.1327   7.8138   3.6246   13.555   6.2281   25.176   6.9672   31.098   9.3002 -5.922466 11.62045 
1 1 1   14   21   40 o   22.301   4.9750   6.3134   2.6696   3.4490   3.9396   8.7454   3.6301   18.197   7.2393   26.404   6.8259 -8.206112 9.949931 
1 1 1   14   21   41 o   19.478   4.7315   4.3240   2.3745   6.6922   3.3844   2.0282   3.3323   23.060   6.8475   15.897   6.5314 7.163077 9.462957 
1 1 1   14   21   42 o   21.495   4.9030   6.1013   2.5000   4.2552   3.7547   7.5715   3.3508   18.744   7.1658   24.247   6.6939 -5.503204 9.806005 
1 1 1   14   21   43 o   18.791   7.1208   4.3565   3.6808   4.3565   3.6808  ?   ?    18.791   7.1208  ?   ?       ?      ? 
1 1 1   14   22    0 o   13.953   6.1152   1.6274   4.6776   1.6274   4.6776   1.6274   4.6776   13.953   8.6482   13.953   8.6482 -0.000000 0.000000 
1 1 1   14   22    1 o   38.687   5.4122   15.594   4.1023   18.989   5.9110   12.439   5.6980   43.209   6.8400   34.164   8.3893 9.044697 10.82433 
1 1 1   14   22    2 o   28.466   5.1620   8.5789   2.9701   7.3574   4.2082   9.7914   4.1927   26.507   7.5638   30.426   7.0266 -3.918495 10.32395 
1 1 1   14   22    3 f   88.055   3.3873   78.108   5.6778   78.514   9.6483   77.894   7.0224   88.115   5.4748   87.996   3.9902 0.1198120 6.774608 
1 1 1   14   22    4 o   30.991   6.6678   0.0000   0.0000  ?   ?    10.136   4.0143  ?   ?    30.991   6.6678      ?      ? 
1 1 1   14   22    5 o   16.643   6.7202   0.0000   0.0000  ?   ?    1.2667   3.4596  ?   ?    16.643   6.7202      ?      ? 
1 1 1   14   22    6 o   96.771   4.2021   0.0000   0.0000  ?   ?    94.304   8.1329  ?   ?    96.771   4.2021      ?      ? 
1 1 1   14   22    7 o  203.358   4.7866   0.0000   0.0000  ?   ?   417.420   19.468  ?   ?   203.358   4.7866      ?      ? 
1 1 1   14   22    8 o   74.618   4.4042   0.0000   0.0000  ?   ?    56.140   6.5726  ?   ?    74.618   4.4042      ?      ? 
1 1 1   14   22    9 o  144.534   3.7698  212.481   10.267  208.853   17.702  214.320   12.604  143.286   6.1773  145.782   4.3228 -2.495941 7.539567 
1 1 1   14   22   10 o   36.277   4.8489   13.355   3.4173   10.408   4.4947   17.393   5.2609   31.253   7.3130   41.300   6.3692 -10.04673 9.697788 
1 1 1   14   22   11 o  186.869   4.0403  353.125   14.389  348.542   17.783  361.813   24.486  185.587   4.7911  188.151   6.5071 -2.564209 8.080659 
1 1 1   14   22   12 o   40.322   4.2413   16.175   3.3552   14.632   4.2731   18.657   5.4182   37.921   5.6343   42.723   6.3411 -4.801929 8.482613 
1 1 1   14   22   13 o   53.048   3.4586   27.112   3.3589   25.197   3.9531   32.085   6.3697   49.971   3.9554   56.124   5.6746 -6.153049 6.917115 
1 1 1   14   22   14 o   60.638   3.2885   36.655   3.2336   36.239   3.6247   38.278   7.1572   60.034   3.0188   61.242   5.8433 -1.208435 6.577053 
1 1 1   14   22   15 o   29.758   4.4890   12.075   2.2561   14.162   2.5261   3.8497   5.0158   37.494   3.3687   22.021   8.3220 15.47293 8.977975 
1 1 1   14   22   16 o   54.705   3.4735   30.882   3.0060   31.179   3.3602   29.693   6.7264   55.659   3.0186   53.751   6.2570 1.908348 6.947085 
1 1 1   14   22   17 o   79.360   3.2630   65.589   4.5954   67.681   5.4281   60.297   8.6343   81.943   3.3121   76.776   5.6230 5.167000 6.525993 
1 1 1   14   22   18 o  101.160   3.2776  104.040   5.7783  104.114   6.7010  103.826   11.411  101.625   3.2969  100.696   5.6659 0.9290848 6.555294 
1 1 1   14   22   19 o   61.951   3.4855   38.630   4.2017   37.009   5.3093   41.345   6.8734   60.359   4.3981   63.543   5.4085 -3.184189 6.971002 
1 1 1   14   22   20 o   46.202   3.4122   22.098   2.4704   22.308   2.7537   21.234   5.5915   47.059   2.9259   45.346   6.1654 1.712830 6.824401 
1 1 1   14   22   21 o   48.730   2.8085   22.020   2.3130   20.415   2.6016   28.073   5.0523   45.016   2.8897   52.445   4.8168 -7.429291 5.617062 
1 1 1   14   22   22 o   36.894   6.0721   16.327   2.1938   16.564   2.2495   11.719   9.9151   40.552   2.7737   33.236   11.823 7.315742 12.14426 
1 1 1   14   22   23 o   50.578   4.6585   27.681   4.3920   23.752   7.3905   29.827   5.4609   47.257   7.8195   53.900   5.0658 -6.642433 9.317006 
1 1 1   14   22   24 o   45.960   3.6024   21.542   3.2927   18.976   4.4099   24.775   4.9497   42.888   5.1412   49.031   5.0475 -6.143375 7.204821 
1 1 1   14   22   25 o   15.725   4.4613   1.1027   2.2211   2.7071   3.1135  -0.5597   3.1693   17.756   6.5892   13.695   6.0163 4.061394 8.922626 
1 1 1   14   22   26 o   52.068   3.4929   28.422   3.5667   30.526   4.7268   25.640   5.4353   54.535   4.3337   49.600   5.4791 4.934834 6.985815 
1 1 1   14   22   27 o   42.545   3.6438   18.558   3.0807   16.256   4.1086   21.515   4.6559   39.556   5.1934   45.534   5.1126 -5.977749 7.287658 
1 1 1   14   22   28 o   63.893   4.3310   42.106   5.5345   42.106   5.5345  ?   ?    63.893   4.3310  ?   ?       ?      ? 
1 1 1   14   22   29 o   45.796   5.8901   23.549   4.0291   23.428   4.4523   24.096   9.4686   47.509   4.6858   44.083   10.808 3.425823 11.78011 
1 1 1   14   22   30 o   69.165   3.0803   49.650   4.2521   49.385   5.8243   49.952   6.2221   69.047   4.2177   69.283   4.4903 -0.2353745 6.160502 
1 1 1   14   22   31 o   23.554   6.0009   4.3408   3.2956   2.2389   3.8023   10.688   6.6076   17.659   7.0803   29.449   9.6909 -11.78968 12.00186 
1 1 1   14   22   32 o   37.656   6.2899   17.298   4.6697   15.958   6.6911   18.570   6.5201   35.916   9.2585   39.395   8.5166 -3.478851 12.57987 
1 1 1   14   22   33 o   45.614   5.7538   24.712   5.1033   21.834   7.2434   27.550   7.1913   42.079   8.8828   49.149   7.3158 -7.069729 11.50760 
1 1 1   14   22   34 o   51.255   4.4047   25.034   4.0149   20.853   4.5861   38.756   8.3077   44.093   5.2004   58.417   7.1107 -14.32434 8.809412 
1 1 1   14   22   35 o   20.818   5.5789   3.4183   3.0197   1.5284   3.5861   8.0240   5.5983   16.208   6.7292   25.427   8.9001 -9.219185 11.15771 
1 1 1   14   22   36 o   25.080   5.4489   8.2921   3.1519   9.9214   3.7157   4.1116   5.9518   29.057   6.5502   21.104   8.7096 7.953690 10.89779 
1 1 1   14   22   37 o   28.481   6.2457   10.039   3.5780   9.1699   4.1381   12.616   7.1226   27.243   7.4027   29.719   10.061 -2.475555 12.49137 
1 1 1   14   22   38 o   28.353   5.5882   8.3158   3.0770   5.4748   3.5764   16.412   6.0375   21.351   7.1295   35.356   8.6070 -14.00540 11.17632 
1 1 1   14   22   39 o   15.446   4.8553   0.5374   2.6632   0.4414   3.0693   0.8297   5.3572   13.738   5.9784   17.153   7.6522 -3.415437 9.710677 
1 1 1   14   22   40 o   22.914   5.9727   5.2483   3.0609   3.5878   3.4336   11.675   6.7551   18.125   6.8749   27.703   9.7686 -9.577864 11.94532 
1 1 1   14   22   41 o   27.406   5.7299   8.8327   3.0374   6.4974   3.5031   15.906   6.0967   22.228   7.0401   32.584   9.0424 -10.35596 11.45980 
1 1 1   14   22   42 o   24.058   5.6556   8.2131   3.2136   7.2735   4.8190   8.9655   4.3126   22.670   8.2248   25.445   7.7651 -2.775110 11.31128 
1 1 1   14   23    0 o  100.592   4.0745  102.870   11.513  102.870   11.513  102.870   11.513  100.592   5.7622  100.592   5.7622 -0.000000 0.000000 
1 1 1   14   23    1 o   37.435   5.6153   14.960   4.0836   12.445   5.7681   17.487   5.7820   34.107   8.4811   40.763   7.3619 -6.655231 11.23063 
1 1 1   14   23    2 o  138.730   4.2100  195.330   11.681  194.689   16.470  195.979   16.569  138.503   5.9458  138.956   5.9620 -0.4526367 8.420044 
1 1 1   14   23    3 o  156.111   4.3582  247.749   13.596  235.656   19.178  259.967   19.278  152.224   6.2994  159.997   6.0244 -7.773468 8.716413 
1 1 1   14   23    4 o   26.409   5.2766   6.6502   2.9315   4.2848   3.7050   10.611   4.7940   21.265   7.2566   31.552   7.6624 -10.28731 10.55328 
1 1 1   14   23    5 o   22.966   5.2313   5.3603   2.7315   6.1796   3.4307   3.9414   4.5148   24.257   6.7999   21.676   7.9514 2.580723 10.46252 
1 1 1   14   23    6 o   98.241   3.5235   99.233   6.5408  102.810   8.1123   92.589   11.057  101.012   4.0155   95.471   5.7909 5.540550 7.046954 
1 1 1   14   23    7 o   53.568   3.8954   30.036   3.9147   32.084   4.8696   26.295   6.5821   56.383   4.3184   50.753   6.4844 5.629482 7.790720 
1 1 1   14   23    8 o   53.884   3.7682   28.674   3.9707   25.965   5.0228   33.188   6.4838   50.633   4.9600   57.134   5.6742 -6.500462 7.536443 
1 1 1   14   23    9 o   85.464   3.4639   78.675   5.1320   84.343   6.0570   64.251   9.6620   91.567   3.3074   79.362   6.0873 12.20514 6.927819 
1 1 1   14   23   10 o   53.182   3.6215   28.801   3.4460   28.928   4.0600   28.473   6.5175   53.568   3.7896   52.795   6.1725 0.7725716 7.242931 
1 1 1   14   23   11 o   46.596   4.0267   21.922   3.6861   21.095   4.7467   23.179   5.8507   45.569   5.2082   47.623   6.1427 -2.053860 8.053477 
1 1 1   14   23   12 o   31.504   5.3732   10.664   3.3450   10.625   4.5774   10.708   4.9000   31.473   7.3902   31.535   7.8019 -0.6255531E-01 10.74636 
1 1 1   14   23   13 o   29.998   4.7232   10.502   2.7221   12.718   3.3316   6.0502   4.7213   35.409   4.7044   24.586   8.1916 10.82324 9.446369 
1 1 1   14   23   14 o   45.252   3.7716   20.246   3.1779   19.201   3.8058   22.653   5.7754   43.528   4.3717   46.975   6.1472 -3.447723 7.543241 
1 1 1   14   23   15 o   33.279   4.0238   10.882   2.5554   8.7731   3.2010   14.587   4.2433   28.796   5.7617   37.763   5.6183 -8.967146 8.047502 
1 1 1   14   23   16 o   45.377   3.1684   21.317   2.5175   21.802   2.9438   19.996   4.8570   46.523   3.1638   44.232   5.4904 2.290901 6.336729 
1 1 1   14   23   17 o   26.759   4.4359   8.4875   2.0948   9.4255   2.3683   5.1156   4.4905   30.521   3.8799   22.997   7.9785 7.523331 8.871886 
1 1 1   14   23   18 o   76.426   2.9452   59.240   4.4957   58.767   6.1883   59.769   6.5424   76.130   4.0643   76.723   4.2636 -0.5935440 5.890431 
1 1 1   14   23   19 o   21.596   3.9442   5.5106   1.7200   6.5812   1.9786   2.1986   3.4801   25.488   3.8815   17.705   6.8673 7.783005 7.888383 
1 1 1   14   23   20 o  104.473   2.7197  109.470   5.4402  106.749   6.7408  114.553   9.2133  102.820   3.2780  106.126   4.3407 -3.306717 5.439391 
1 1 1   14   23   21 o   23.223   5.8484   4.7621   1.6675   4.9024   1.6879  -0.9173   10.741   21.633   4.0511   24.813   10.973 -3.179493 11.69675 
1 1 1   14   23   22 o   92.888   4.3129   89.030   5.3699   88.791   5.7606   90.616   14.834   93.753   3.0722   92.022   8.0601 1.730408 8.625799 
1 1 1   14   23   23 o   62.850   2.2366   33.812   2.3553   29.479   2.6188   52.144   5.3870   54.103   2.4203   71.598   3.7620 -17.49577 4.473258 
1 1 1   14   23   24 o   46.142   3.6508   22.217   3.3341   24.915   4.6176   19.279   4.8191   49.229   4.6899   43.056   5.5963 6.172764 7.301682 
1 1 1   14   23   25 o   56.114   3.3423   32.541   3.7390   33.368   5.1301   31.603   5.4609   56.956   4.5036   55.273   4.9399 1.682899 6.684698 
1 1 1   14   23   26 o   38.797   6.4544   16.962   3.8354   16.935   4.1607   17.116   9.8942   40.382   5.1517   37.212   11.836 3.170055 12.90878 
1 1 1   14   23   27 o   37.240   5.5829   14.594   4.1582   14.594   4.1582  ?   ?    37.240   5.5829  ?   ?       ?      ? 
1 1 1   14   23   28 o   45.859   5.8984   23.200   4.1741   22.783   4.6471   24.942   9.4960   46.745   4.9707   44.973   10.699 1.771534 11.79689 
1 1 1   14   23   29 o   52.819   3.3697   29.138   3.5578   28.117   4.9392   30.239   5.1293   51.860   4.7620   53.778   4.7690 -1.917892 6.739389 
1 1 1   14   23   30 o   18.905   5.1803   2.9905   2.7154   2.5840   3.4038   3.7020   4.5031   17.579   6.7972   20.231   7.8191 -2.652361 10.36054 
1 1 1   14   23   31 o   33.665   6.4016   13.965   4.5863   18.635   6.5226   9.3981   6.4500   39.483   8.5032   27.848   9.5717 11.63459 12.80322 
1 1 1   14   23   32 o   24.351   6.0607   6.9073   3.7592   8.5722   4.9688   4.6788   5.7488   26.608   8.3791   22.094   8.7589 4.513895 12.12136 
1 1 1   14   23   33 o   31.333   5.7503   9.0350   3.7081   3.9623   4.3753   21.967   6.9859   20.160   7.7272   42.507   8.5178 -22.34782 11.50054 
1 1 1   14   23   34 o   36.868   5.2377   14.710   3.5496   11.732   4.2809   21.262   6.3500   31.615   6.9583   42.121   7.8306 -10.50617 10.47549 
1 1 1   14   23   35 o   30.668   5.8174   11.236   3.4159   10.149   4.0721   13.817   6.2751   29.093   7.0601   32.243   9.2478 -3.150408 11.63474 
1 1 1   14   23   36 o   18.658   5.3211   3.2606   2.8265   4.0476   3.1267  -0.2581   6.6112   19.029   6.6522   18.287   8.3069 0.7417088 10.64223 
1 1 1   14   23   37 o   21.654   5.3482   5.7475   2.8464   6.5919   3.3256   3.4341   5.5048   23.397   6.7394   19.911   8.3062 3.485752 10.69640 
1 1 1   14   23   38 o   25.376   6.4064   8.9966   4.1074   9.0650   5.5560   8.9142   6.0995   25.563   8.8742   25.189   9.2420 0.3735771 12.81270 
1 1 1   14   23   39 f   25.250   6.4032   8.0712   3.9004   5.6980   4.7060   13.279   6.9712   21.300   8.0575   29.201   9.9540 -7.901787 12.80642 
1 1 1   14   23   40 o   14.481   4.7351  -1.5372   3.0366  -2.9120   3.7362   1.1383   5.2120   12.073   5.7292   16.889   7.5406 -4.815443 9.470222 
1 1 1   14   23   41 o   16.187   7.2772   0.7446   4.9294   0.7446   4.9294  ?   ?    16.187   7.2772  ?   ?       ?      ? 
1 1 1   14   23   42 o   19.331   6.8203   4.8271   3.2933   4.8271   3.2933  ?   ?    19.331   6.8203  ?   ?       ?      ? 
1 1 1   14   24    0 o  213.705   3.5963  460.483   21.711  460.483   21.711  460.483   21.711  213.705   5.0860  213.705   5.0860 -0.000000 0.000000 
1 1 1   14   24    1 o   26.055   4.9610   7.2591   2.6842   8.7633   3.6723   5.5336   3.9332   28.737   6.5354   23.373   7.4656 5.364059 9.922004 
1 1 1   14   24    2 o   15.782   4.5703   0.8552   2.3379   1.9105   3.0529  -0.6414   3.6356   16.714   6.4426   14.849   6.4841 1.864638 9.140601 
1 1 1   14   24    3 o   70.137   3.0488   49.629   4.2597   43.863   5.9162   55.836   6.1382   65.882   4.4900   74.392   4.1256 -8.510170 6.097558 
1 1 1   14   24    4 o   32.098   6.0183   10.801   3.6168   11.356   6.9912   10.598   4.2264   32.633   9.8725   31.564   6.8857 1.069571 12.03659 
1 1 1   14   24    5 o   39.132   3.8111   15.640   2.9659   16.838   4.0984   14.323   4.2975   40.754   5.0283   37.511   5.7283 3.242615 7.622167 
1 1 1   14   24    6 o   94.353   2.9526   89.966   5.5486   79.699   7.7627  100.690   7.9339   88.801   4.3709   99.905   3.9707 -11.10414 5.905161 
1 1 1   14   24    7 o   45.783   3.3616   21.818   2.9722   24.122   3.8725   18.515   4.6367   48.895   3.9599   42.671   5.4332 6.224506 6.723118 
1 1 1   14   24    8 o   82.553   2.9796   68.510   4.9015   60.892   6.6951   77.309   7.1955   77.612   4.3132   87.494   4.1120 -9.881577 5.959213 
1 1 1   14   24    9 o   92.263   3.0217   86.140   5.5705   89.104   7.8092   83.069   7.9484   93.908   4.1579   90.619   4.3856 3.288673 6.043342 
1 1 1   14   24   10 o  116.781   2.7584  139.496   6.2859  147.073   8.1817  128.579   9.8201  120.839   3.3854  112.722   4.3559 8.116791 5.516779 
1 1 1   14   24   11 o  132.226   3.5513  185.473   8.1025  193.997   9.4679  162.146   15.662  138.742   3.4121  125.711   6.2294 13.03165 7.102630 
1 1 1   14   24   12 o   18.906   5.0127   2.1182   2.7588  -0.6991   3.8373   5.1327   3.9692   15.160   6.6403   22.652   7.5109 -7.491522 10.02536 
1 1 1   14   24   13 o   82.134   2.8169   69.173   4.4732   72.252   5.7188   64.320   7.1797   84.652   3.3778   79.615   4.5090 5.036621 5.633893 
1 1 1   14   24   14 o   59.801   2.9729   36.964   3.4278   39.427   4.3960   33.144   5.4750   62.509   3.5163   57.094   4.7947 5.415421 5.945867 
1 1 1   14   24   15 o   26.612   4.8246   7.7955   2.6043   9.1800   3.4320   5.9160   3.9988   29.375   6.0487   23.849   7.5181 5.526495 9.649262 
1 1 1   14   24   16 o   69.354   2.8498   49.221   3.8517   51.028   4.9753   46.520   6.0849   71.071   3.5003   67.636   4.4982 3.434357 5.699637 
1 1 1   14   24   17 o   38.926   3.9270   15.719   3.0161   16.888   4.0532   14.269   4.5149   40.663   4.9840   37.189   6.0702 3.473743 7.854093 
1 1 1   14   24   18 o   64.338   2.7383   42.433   3.1656   43.089   3.7500   40.807   5.9049   65.404   2.8668   63.272   4.6663 2.132362 5.476563 
1 1 1   14   24   19 o   85.660   2.7452   75.418   4.5536   78.871   5.8383   70.056   7.2758   88.361   3.3037   82.959   4.3852 5.401711 5.490350 
1 1 1   14   24   20 o   29.408   4.1134   9.6142   2.1390   10.327   2.5443   7.8953   3.9500   31.884   3.9899   26.932   7.1944 4.952179 8.226706 
1 1 1   14   24   21 o   34.228   6.2406   11.664   2.2653   11.556   2.3240   13.715   10.147   33.768   3.4411   34.687   11.997 -0.9194794 12.48118 
1 1 1   14   24   22 o   52.673   3.1751   29.634   2.8754   30.954   3.3548   25.978   5.5820   55.325   3.0319   50.021   5.5796 5.304035 6.350152 
1 1 1   14   24   23 o   46.322   2.9037   21.509   2.2453   21.168   2.5434   22.714   4.7802   45.777   2.7780   46.867   5.0998 -1.089577 5.807321 
1 1 1   14   24   24 o   23.049   5.1049   5.6729   2.7271   3.4566   3.9804   7.6337   3.7440   19.839   7.4327   26.259   6.9996 -6.419434 10.20977 
1 1 1   14   24   25 o   24.137   6.5633   5.2656   3.2749   5.6040   3.4398   1.9881   10.706   22.714   6.9357   25.561   11.145 -2.847740 13.12651 
1 1 1   14   24   26 o   23.873   6.0134   6.4018   3.3370   7.7476   3.5063  -6.5331   10.870   26.372   6.6458   21.374   10.024 4.998228 12.02686 
1 1 1   14   24   27 o   60.361   4.6257   37.791   5.5842   37.791   5.5842  ?   ?    60.361   4.6257  ?   ?       ?      ? 
1 1 1   14   24   28 o   38.506   4.0956   16.196   3.0266   18.141   4.1365   13.955   4.4400   41.570   4.9754   35.441   6.5069 6.128849 8.191128 
1 1 1   14   24   29 o   66.421   4.1060   48.404   5.2550   42.613   8.2877   52.297   6.7959   62.309   6.6505   70.533   4.8175 -8.224400 8.212051 
1 1 1   14   24   30 o   35.675   5.4530   15.024   3.8462   11.776   5.6888   17.759   5.2200   31.099   8.7689   40.251   6.4843 -9.152605 10.90596 
1 1 1   14   24   31 o   30.257   9.4604   11.631   6.3492   11.631   6.3492  ?   ?    30.257   9.4604  ?   ?       ?      ? 
1 1 1   14   24   32 o   28.208   5.8093   10.387   3.4618   11.684   3.9816   6.3681   7.0077   32.031   6.4416   24.385   9.6694 7.646763 11.61862 
1 1 1   14   24   33 o   31.759   5.7184   11.423   3.4666   9.3708   4.1887   15.883   6.1758   27.976   7.3793   35.543   8.7377 -7.567377 11.43686 
1 1 1   14   24   34 o   24.454   5.5655   7.6568   3.2391   9.2385   3.9063   4.1761   5.7947   27.779   7.0232   21.129   8.6355 6.650078 11.13096 
1 1 1   14   24   35 o   18.068   5.2823   2.5567   3.0911   4.0341   3.4938  -2.7677   6.6325   19.219   7.0002   16.916   7.9125 2.303654 10.56454 
1 1 1   14   24   36 o   32.809   5.4910   11.582   3.5748   6.5193   4.3412   22.246   6.3004   23.017   7.8550   42.600   7.6748 -19.58332 10.98199 
1 1 1   14   24   37 o   30.904   6.6255   13.561   4.4476   12.617   6.1492   14.598   6.4408   29.791   9.3094   32.018   9.4300 -2.226799 13.25099 
1 1 1   14   24   38 o   24.843   6.0342   8.0419   3.6252   5.5160   4.6520   11.948   5.7848   21.007   7.9922   28.679   9.0428 -7.672398 12.06845 
1 1 1   14   24   39 o   17.435   5.3687   1.6304   2.9949   0.8836   3.4077   4.1647   6.2773   14.657   6.3375   20.213   8.6677 -5.556378 10.73747 
1 1 1   14   24   40 o   17.698   5.2388   1.8338   2.8286   0.0012   3.3059   6.8413   5.4646   13.444   6.0040   21.952   8.5868 -8.508488 10.47764 
1 1 1   14   24   41 o   11.765   5.5060  -1.7793   3.2171  -1.7793   3.2171  ?   ?    11.765   5.5060  ?   ?       ?      ? 
1 1 1   14   25    0 o   87.826   2.9934   78.070   7.3991   78.070   7.3991   78.070   7.3991   87.826   4.2333   87.826   4.2333 -0.000000 0.000000 
1 1 1   14   25    1 o   16.705   4.5491   1.4765   2.3342   3.5920   3.0692  -1.4256   3.5948   19.405   6.6047   14.005   6.2575 5.400480 9.098273 
1 1 1   14   25    2 o   47.913   3.6256   23.533   3.4354   25.329   4.6478   21.370   5.1007   50.012   4.6466   45.813   5.5668 4.199375 7.251252 
1 1 1   14   25    3 o  172.254   3.2336  300.407   11.126  320.348   15.851  281.040   15.620  177.943   4.4538  166.564   4.6890 11.37874 6.467110 
1 1 1   14   25    4 o  132.245   3.0130  176.797   7.9678  180.573   11.282  173.039   11.254  133.668   4.2202  130.823   4.3014 2.845245 6.025935 
1 1 1   14   25    5 o   39.215   3.4960   15.587   2.7352   15.339   3.7263   15.878   4.0275   38.894   4.7903   39.537   5.0933 -0.6427498 6.992096 
1 1 1   14   25    6 o  120.544   2.7520  147.058   6.4995  148.611   8.4140  144.760   10.234  121.452   3.4639  119.635   4.2773 1.817169 5.504033 
1 1 1   14   25    7 o   21.285   4.6284   4.0326   2.3156   1.4937   3.0473   7.5014   3.5619   16.074   6.3756   26.496   6.7111 -10.42253 9.256707 
1 1 1   14   25    8 o   95.969   2.7959   92.539   5.2727   90.264   6.8102   95.943   8.3311   94.592   3.5998   97.347   4.2791 -2.754631 5.591852 
1 1 1   14   25    9 o   32.852   4.6154   11.949   2.9530   16.981   4.0858   6.4465   4.2727   40.847   5.0014   24.857   7.7585 15.98951 9.230845 
1 1 1   14   25   10 o   69.294   3.1399   48.892   4.3321   51.482   5.9614   45.994   6.3062   71.302   4.1804   67.287   4.6861 4.014969 6.279754 
1 1 1   14   25   11 o   25.255   4.5658   7.2074   2.4405   9.6038   3.1494   3.6056   3.8611   30.235   5.4032   20.276   7.3615 9.958838 9.131614 
1 1 1   14   25   12 o   24.918   5.4737   6.3248   3.0503   4.7366   4.1325   8.2258   4.5212   22.177   7.6578   27.659   7.8233 -5.482141 10.94740 
1 1 1   14   25   13 o   53.039   3.2583   29.594   3.2762   32.334   4.1524   25.076   5.3323   56.564   3.6705   49.514   5.3845 7.049702 6.516604 
1 1 1   14   25   14 o   26.502   4.6297   7.4068   2.4102   6.6843   3.1174   8.4805   3.8003   24.967   6.2511   28.036   6.8308 -3.069330 9.259364 
1 1 1   14   25   15 o  107.111   2.7751  116.659   5.7528  117.938   7.2959  114.558   9.3537  108.071   3.3755  106.150   4.4059 1.921104 5.550286 
1 1 1   14   25   16 o  101.489   2.9766  104.253   6.0298   95.897   8.2798  113.690   8.7988   97.154   4.2612  105.824   4.1573 -8.670074 5.953219 
1 1 1   14   25   17 o   65.825   3.0278   44.049   3.8256   44.023   4.7835   44.093   6.3723   65.953   3.6265   65.697   4.8498 0.2556992 6.055696 
1 1 1   14   25   18 o   49.430   2.9220   24.007   2.6085   22.966   3.0573   26.792   5.0010   47.687   3.2056   51.174   4.8864 -3.486767 5.844007 
1 1 1   14   25   19 o   63.628   2.6772   40.036   3.1170   38.534   3.6913   43.770   5.8187   61.782   2.9874   65.473   4.4436 -3.690945 5.354394 
1 1 1   14   25   20 o   86.561   4.1249   72.681   5.2269   70.300   5.6686   86.199   13.505   83.269   3.4038   89.853   7.5149 -6.584457 8.249826 
1 1 1   14   25   21 f   38.696   3.5363   15.080   2.6512   14.065   3.3127   16.888   4.4220   37.045   4.4712   40.347   5.4799 -3.302788 7.072564 
1 1 1   14   25   22 o   15.153   4.1362   1.6113   1.3212   1.5768   1.4164   1.8423   3.6665   12.966   4.4826   17.340   6.9526 -4.374069 8.272355 
1 1 1   14   25   23 o   82.098   4.1417   67.093   4.1600   66.153   4.3895   75.381   13.036   80.914   2.7124   83.282   7.8266 -2.367973 8.283319 
1 1 1   14   25   24 o   23.485   6.1809   3.4436   1.2486   3.3876   1.2570   7.5762   10.794   17.916   3.6348   29.054   11.815 -11.13804 12.36184 
1 1 1   14   25   25 o   53.292   5.1453   25.507   4.2681   22.660   4.6466   40.874   10.796   46.632   4.9822   59.951   9.0042 -13.31828 10.29065 
1 1 1   14   25   26 o   18.383   4.8040   3.0885   2.3442   3.3603   3.2275   2.7850   3.4105   18.710   6.7366   18.055   6.8507 0.6551933 9.608041 
1 1 1   14   25   27 o   24.852   5.1348   7.0172   2.6943   6.9642   3.5626   7.0881   4.1182   24.788   6.9232   24.917   7.5850 -0.1291828 10.26953 
1 1 1   14   25   28 o   30.860   5.8982   11.256   3.7279   13.096   5.5597   9.7536   5.0248   33.095   8.3857   28.624   8.2968 4.470465 11.79649 
1 1 1   14   25   29 o   25.500   6.1748   7.5751   3.7621   7.0407   6.0091   7.9196   4.8246   25.050   9.1750   25.949   8.2664 -0.8986874 12.34961 
1 1 1   14   25   30 o   19.484   6.0060   1.2139   4.3649   2.2656   5.5206  -0.5398   7.1290   19.603   8.2553   19.364   8.7258 0.2397575 12.01207 
1 1 1   14   25   31 o   24.429   5.7559   6.2183   3.1005   4.6010   3.7042   10.004   5.6669   20.569   7.2357   28.288   8.9536 -7.718475 11.51183 
1 1 1   14   25   32 o   34.556   6.0794   13.593   3.8284   11.788   4.4718   18.548   7.4084   31.559   7.2355   37.553   9.7716 -5.994209 12.15880 
1 1 1   14   25   33 o   51.221   6.0383   34.031   5.6309   17.390   7.9870   50.477   7.9399   35.004   10.545   67.439   5.8867 -32.43462 12.07666 
1 1 1   14   25   34 o   27.681   6.5530   10.305   4.3172   11.918   6.0784   8.6620   6.1327   29.674   9.2522   25.688   9.2824 3.985987 13.10602 
1 1 1   14   25   35 o   23.147   6.0439   6.6500   3.8679   8.4590   4.7375   3.0333   6.6984   25.725   8.1910   20.568   8.8894 5.156816 12.08774 
1 1 1   14   25   36 o   30.376   5.0821   9.7193   3.8460   0.7496   4.9934   22.801   6.0302   16.922   7.4827   43.830   6.8790 -26.90805 10.16425 
1 1 1   14   25   37 o   18.854   5.2133   3.9760   2.8920   5.0598   3.3880   1.0655   5.5520   20.280   6.9392   17.429   7.7822 2.851341 10.42669 
1 1 1   14   25   38 o   31.420   6.5264   14.379   4.4356   12.093   6.2824   16.651   6.2635   28.474   9.4494   34.367   9.0046 -5.892855 13.05276 
1 1 1   14   25   39 o   27.580   6.1420   10.447   3.4497   9.2483   3.9961   13.952   6.8347   26.259   7.3317   28.900   9.8560 -2.640810 12.28392 
1 1 1   14   25   40 o   20.576   7.2460   5.5419   3.7156   5.5419   3.7156  ?   ?    20.576   7.2460  ?   ?       ?      ? 
1 1 1   14   26    0 f   21.447   5.5051   6.1923   3.0593   6.1923   3.0593   6.1923   3.0593   21.447   7.7854   21.447   7.7854 -0.000000 0.000000 
1 1 1   14   26    1 o  114.637   2.9902  132.989   6.8534  128.091   9.6228  138.031   9.7630  112.479   4.2776  116.795   4.1795 -4.315285 5.980494 
1 1 1   14   26    2 o   54.769   3.4366   30.687   3.7043   24.218   5.1829   37.443   5.2964   48.741   5.3167   60.796   4.3559 -12.05453 6.873224 
1 1 1   14   26    3 o   23.384   5.0626   5.7521   2.6500   7.0258   3.5002   4.0415   4.0563   25.637   6.7378   21.131   7.5577 4.505232 10.12511 
1 1 1   14   26    4 o   52.296   3.1995   27.074   3.2897   24.317   4.2088   31.404   5.2742   48.993   4.2953   55.599   4.7431 -6.605598 6.398905 
1 1 1   14   26    5 o   83.079   2.7729   70.524   4.4960   73.526   5.8323   66.127   7.0584   85.390   3.4151   80.767   4.3696 4.623360 5.545820 
1 1 1   14   26    6 o   25.794   4.7283   7.3902   2.5051   8.9725   3.2332   5.0133   3.9626   29.132   5.7539   22.455   7.5047 6.677034 9.456652 
1 1 1   14   26    7 o   37.385   3.7640   14.245   2.7943   14.108   3.7284   14.420   4.2206   37.224   5.0081   37.546   5.6205 -0.3216515 7.528009 
1 1 1   14   26    8 o   33.335   4.4137   12.319   2.7575   14.736   3.5840   8.8141   4.3168   38.082   4.7056   28.587   7.4686 9.494541 8.827413 
1 1 1   14   26    9 o   24.891   4.9119   6.6279   2.5218   6.8591   3.3052   6.3057   3.9013   25.318   6.4958   24.463   7.3697 0.8548985 9.823880 
1 1 1   14   26   10 o  128.377   3.0535  167.201   7.8385  171.108   11.096  163.310   11.075  129.894   4.2712  126.860   4.3649 3.033875 6.106988 
1 1 1   14   26   11 o   46.247   3.6579   21.894   3.3591   25.260   4.8102   18.691   4.6928   49.786   4.8309   42.708   5.4941 7.078106 7.315894 
1 1 1   14   26   12 o   75.082   3.5547   57.061   5.2157   55.207   6.6532   60.017   8.4010   73.667   4.5158   76.498   5.4910 -2.831604 7.109344 
1 1 1   14   26   13 o   93.297   3.0353   88.464   5.6611   91.051   7.9800   85.842   8.0324   94.698   4.2134   91.897   4.3703 2.801224 6.070608 
1 1 1   14   26   14 o   56.186   3.1591   32.296   3.4624   32.943   4.4592   31.313   5.4943   57.012   3.9107   55.359   4.9625 1.653526 6.318213 
1 1 1   14   26   15 o   25.182   4.7085   7.0103   2.4811   8.8531   3.2991   4.6110   3.7644   28.798   5.9310   21.567   7.3146 7.231413 9.416978 
1 1 1   14   26   16 o   54.978   3.3446   30.875   3.6775   31.283   5.2077   30.470   5.1938   55.346   4.7047   54.611   4.7553 0.7354050 6.689270 
1 1 1   14   26   17 o   57.722   4.3496   31.190   3.7843   29.534   4.1164   40.226   9.6165   53.939   3.8158   61.505   7.8177 -7.565495 8.699249 
1 1 1   14   26   18 o   31.132   4.4087   10.778   2.5745   11.999   3.2389   8.6837   4.2429   34.196   4.7358   28.068   7.4375 6.127508 8.817305 
1 1 1   14   26   19 o   64.002   3.0748   43.296   3.7205   46.914   4.6901   37.154   6.1105   67.999   3.4487   60.005   5.0917 7.993816 6.149691 
1 1 1   14   26   20 o   46.374   5.7944   24.835   3.9363   25.510   4.3562   21.833   9.1900   49.894   4.3654   42.854   10.735 7.039837 11.58871 
1 1 1   14   26   21 o   49.142   6.3838   31.007   3.1378   31.724   3.2687   22.584   11.202   55.988   2.9191   42.296   12.429 13.69224 12.76754 
1 1 1   14   26   22 o   41.016   6.3848   22.886   3.1656   23.797   3.3110   13.198   10.800   48.378   3.4220   33.654   12.303 14.72444 12.76960 
1 1 1   14   26   23 o   29.393   6.0855   8.6533   2.0630   8.6271   2.1084   9.2419   10.000   29.064   3.6271   29.721   11.618 -0.6572418 12.17093 
1 1 1   14   26   24 o   17.781   3.7707   3.7057   1.3646   4.2742   1.4902   0.7525   3.3964   20.112   3.8422   15.450   6.4892 4.662079 7.541363 
1 1 1   14   26   25 o   23.257   5.0254   6.0629   2.7271   3.0870   4.1811   8.2665   3.5978   19.356   7.5233   27.157   6.6648 -7.801167 10.05085 
1 1 1   14   26   26 o   61.425   4.3224   39.381   5.1035   45.386   8.7062   36.237   6.2992   64.386   6.7609   58.464   5.3873 5.922791 8.644819 
1 1 1   14   26   27 o   40.086   5.5391   18.834   4.0240   17.592   7.1414   19.412   4.8709   37.648   9.4828   42.523   5.7274 -4.874901 11.07819 
1 1 1   14   26   28 o   56.847   4.8684   36.230   5.4279   32.832   8.2266   38.850   7.2233   53.810   7.6441   59.885   6.0310 -6.074776 9.736822 
1 1 1   14   26   29 o   30.875   5.4618   11.211   3.3512   9.8845   4.4469   12.954   5.0982   28.826   7.6031   32.923   7.8434 -4.096956 10.92367 
1 1 1   14   26   30 o   18.616   5.3913   1.1567   3.3483   5.6748   5.2065  -2.0297   4.3724   22.788   8.5080   14.443   6.6241 8.345286 10.78266 
1 1 1   14   26   31 o   33.945   6.7908   15.091   4.7952   15.482   7.2093   14.782   6.4216   34.029   9.9622   33.861   9.2312 0.1685295 13.58163 
1 1 1   14   26   32 o   40.196   6.0479   19.238   4.8371   12.439   6.2428   29.452   7.6517   30.571   9.3453   49.820   7.6793 -19.24832 12.09571 
1 1 1   14   26   33 o   19.651   5.7082   3.2545   3.6629   4.8380   5.0309   1.4683   5.3434   21.135   8.2447   18.167   7.8967 2.967794 11.41640 
1 1 1   14   26   34 f   46.278   5.2171   26.816   4.1778   29.154   5.0864   21.966   7.3241   51.843   4.9056   40.713   9.2092 11.12976 10.43428 
1 1 1   14   26   35 o   31.711   5.5964   11.092   3.3707   7.7322   3.9983   19.346   6.2665   24.773   7.4604   38.650   8.3439 -13.87699 11.19281 
1 1 1   14   26   36 o   23.646   6.0648   7.6090   3.5748   7.8302   4.1993   7.0264   6.8135   24.363   7.7071   22.929   9.3664 1.433558 12.12970 
1 1 1   14   26   37 o   17.287   5.1862   2.1108   3.1643   3.4327   3.9470  -0.2671   5.2938   18.264   7.2523   16.310   7.4155 1.953396 10.37236 
1 1 1   14   26   38 o   20.715   5.8618   5.3748   3.6750   3.6913   4.8351   7.6776   5.6550   18.608   7.7750   22.823   8.7744 -4.214794 11.72354 
1 1 1   14   26   39 o   16.886   6.9982   2.6523   3.8679   2.6523   3.8679  ?   ?    16.886   6.9982  ?   ?       ?      ? 
1 1 1   14   26   40 f   23.408   5.8498   7.5200   3.2490   5.6630   3.9390   11.473   5.7468   20.320   7.4297   26.495   9.0376 -6.174477 11.69957 
1 1 1   14   27    0 o  185.739   3.2792  348.326   17.203  348.326   17.203  348.326   17.203  185.739   4.6375  185.739   4.6375 -0.000000 0.000000 
1 1 1   14   27    1 o   87.100   2.9725   76.794   5.1712   71.512   7.2207   82.356   7.4094   84.002   4.2980   90.198   4.1073 -6.196129 5.944925 
1 1 1   14   27    2 o   27.204   4.5049   7.8916   2.4161   9.1879   3.4835   6.6897   3.3541   29.390   6.1274   25.017   6.6053 4.372952 9.009733 
1 1 1   14   27    3 o   55.357   3.0854   30.780   3.3791   29.201   4.4188   33.004   5.2442   53.706   4.1139   57.008   4.5995 -3.302601 6.170830 
1 1 1   14   27    4 o  111.768   2.7376  125.214   6.0311  120.169   7.8215  132.613   9.4722  109.103   3.5845  114.433   4.1388 -5.329781 5.475222 
1 1 1   14   27    5 o   16.289   4.6186   1.1619   2.3093   0.1012   3.0732   2.5376   3.4998   14.322   6.1005   18.257   6.9362 -3.934856 9.237243 
1 1 1   14   27    6 o   34.791   4.3361   12.484   2.9284   10.259   3.9208   15.290   4.4038   30.966   6.5342   38.617   5.7018 -7.651495 8.672207 
1 1 1   14   27    7 o   32.990   4.0899   11.142   2.6224   10.040   3.4244   12.705   4.0778   30.809   5.7709   35.171   5.7971 -4.362391 8.179838 
1 1 1   14   27    8 o   82.281   2.8117   68.353   4.5202   67.479   5.7881   69.719   7.2372   81.719   3.5414   82.842   4.3681 -1.122276 5.623354 
1 1 1   14   27    9 o   16.613   4.5392   1.3771   2.3204   3.6743   3.2011  -1.1665   3.3684   19.572   6.7416   13.654   6.0801 5.918244 9.078326 
1 1 1   14   27   10 o  129.236   2.8543  171.219   7.1788  178.200   9.2630  160.720   11.360  132.797   3.4876  125.675   4.5195 7.122780 5.708686 
1 1 1   14   27   11 o  108.661   2.9938  119.890   6.5052  117.555   9.1093  122.320   9.2929  107.582   4.2336  109.741   4.2341 -2.158310 5.987569 
1 1 1   14   27   12 o   21.932   5.2485   4.3219   2.8515   2.0121   3.8421   7.1542   4.2546   18.032   7.1569   25.832   7.6789 -7.799152 10.49697 
1 1 1   14   27   13 o  107.366   3.6133  120.513   7.3903  127.048   9.3057  109.352   12.161  111.819   4.1611  102.914   5.9085 8.904915 7.226669 
1 1 1   14   27   14 o   82.928   2.8898   71.470   4.6217   76.984   5.9516   63.094   7.3355   87.250   3.4107   78.606   4.6660 8.643951 5.779622 
1 1 1   14   27   15 o   35.050   4.5945   13.125   3.1315   14.925   4.3866   11.255   4.4718   37.978   5.7751   32.123   7.1474 5.855202 9.189015 
1 1 1   14   27   16 o   72.207   2.8971   52.781   4.0674   51.599   5.1540   54.734   6.6227   71.295   3.6145   73.120   4.5287 -1.824257 5.794292 
1 1 1   14   27   17 o   53.275   3.4386   30.541   3.3795   33.290   4.1772   25.334   5.7496   57.233   3.6493   49.318   5.8292 7.915081 6.877284 
1 1 1   14   27   18 o   18.267   4.7615   2.8877   2.3488   3.9314   3.0705   1.4154   3.6469   19.711   6.6061   16.823   6.8590 2.888359 9.522960 
1 1 1   14   27   19 o   65.399   4.7584   47.993   4.4590   49.333   4.8941   41.446   10.817   69.645   3.5136   61.154   8.8444 8.490849 9.516769 
1 1 1   14   27   20 f   27.673   5.8730   8.4656   3.0843   8.6549   3.4299   7.6662   7.0496   28.143   6.2578   27.203   9.9401 0.9398785 11.74591 
1 1 1   14   27   21 o   87.569   4.0704   72.012   5.2304   68.280   5.6557   94.060   13.748   81.899   3.4528   93.239   7.3722 -11.34053 8.140739 
1 1 1   14   27   22 o   50.589   3.1118   25.667   2.9765   24.186   3.6141   28.787   5.2476   48.617   3.7169   52.561   4.9919 -3.944145 6.223669 
1 1 1   14   27   23 o   11.397   3.5513  -0.0844   1.3296   0.1417   1.4880  -0.9803   2.9617   10.108   4.2726   12.687   5.6738 -2.578617 7.102625 
1 1 1   14   27   24 o   53.422   3.0451   28.624   2.8148   27.716   3.2308   31.484   5.7348   52.166   3.0966   54.679   5.2441 -2.513161 6.090129 
1 1 1   14   27   25 o   24.078   3.7444   3.4328   1.1811   2.6317   1.2366   11.766   3.9884   15.664   3.9462   32.491   6.3646 -16.82653 7.488718 
1 1 1   14   27   26 o   75.663   4.0575   63.167   5.8308   55.023   9.4581   68.160   7.4054   70.673   6.6915   80.653   4.5909 -9.979813 8.114958 
1 1 1   14   27   27 o   37.492   7.6037   0.0000   0.0000  ?   ?    16.319   5.5027  ?   ?    37.492   7.6037      ?      ? 
1 1 1   14   27   28 o   25.066   5.6917   7.8814   3.4794   2.9003   6.3807   9.9893   4.1509   20.953   8.8518   29.180   7.1572 -8.227169 11.38331 
1 1 1   14   27   29 o   18.309   5.5136   1.5039   3.5682   2.5733   4.8351   0.2250   5.2876   19.068   7.8565   17.550   7.7377 1.518246 11.02711 
1 1 1   14   27   30 o   49.006   4.3536   24.325   4.0746   18.656   4.9606   36.081   7.1438   41.088   6.0365   56.924   6.2749 -15.83554 8.707110 
1 1 1   14   27   31 o   24.162   5.2187   4.5777   3.0817   0.0417   3.7533   13.962   5.3986   14.866   6.5389   33.457   8.1352 -18.59098 10.43743 
1 1 1   14   27   32 o   15.689   4.8849  -1.1630   2.8325  -3.3247   3.4127   3.6234   5.0781   11.506   5.4675   19.872   8.0966 -8.365387 9.769720 
1 1 1   14   27   33 o   13.760   4.6470  -3.5777   3.1204  -3.4491   3.6266  -3.9444   6.1235   11.856   5.6348   15.665   7.3909 -3.808717 9.293902 
1 1 1   14   27   34 o   43.715   5.0102   21.337   4.1315   15.737   5.1475   31.474   6.9262   35.624   7.4646   51.805   6.6848 -16.18175 10.02031 
1 1 1   14   27   35 o   48.371   4.5891   27.021   4.3086   24.580   5.3948   31.321   7.1596   46.171   5.8423   50.572   7.0787 -4.401001 9.178266 
1 1 1   14   27   36 o   38.387   5.6081   16.238   3.8393   12.053   4.4690   28.027   7.5013   30.777   7.3507   45.997   8.4717 -15.21971 11.21620 
1 1 1   14   27   37 o   33.386   6.1527   15.759   3.8712   15.143   4.5341   17.417   7.4354   34.641   6.7864   32.132   10.265 2.509663 12.30533 
1 1 1   14   27   38 f   15.761   7.0031   0.8601   4.4458   0.8601   4.4458  ?   ?    15.761   7.0031  ?   ?       ?      ? 
1 1 1   14   27   39 o   17.933   5.1834   3.6887   2.9289   4.4025   3.4860   1.9753   5.4008   18.653   6.9623   17.213   7.6810 1.440201 10.36680 
1 1 1   14   28    0 o   14.577   5.5311   3.1614   3.0983   3.1614   3.0983   3.1614   3.0983   14.577   7.8222   14.577   7.8222 -0.000000 0.000000 
1 1 1   14   28    1 o   39.037   4.0809   16.681   2.9218   19.476   3.7965   12.621   4.5758   43.787   4.3352   34.287   6.9153 9.500446 8.161777 
1 1 1   14   28    2 o   84.054   3.7220   72.092   5.3052   71.909   6.0701   72.684   10.917   84.340   3.5986   83.768   6.5163 0.5720139 7.443926 
1 1 1   14   28    3 o   66.404   2.9131   44.185   3.8298   41.138   5.0082   48.477   5.9433   63.723   3.9297   69.086   4.3014 -5.362972 5.826185 
1 1 1   14   28    4 o   85.458   2.8112   74.430   4.7135   76.296   6.1454   71.764   7.3460   86.885   3.5365   84.031   4.3710 2.853683 5.622485 
1 1 1   14   28    5 o   21.901   4.9526   4.7672   2.4860   3.4349   3.3626   6.3732   3.6919   19.361   6.8856   24.442   7.1206 -5.080692 9.905265 
1 1 1   14   28    6 o   35.722   4.2249   12.890   2.8959   9.9385   3.7514   17.241   4.5556   30.464   6.3643   40.979   5.5584 -10.51587 8.449859 
1 1 1   14   28    7 o  167.368   3.0098  285.277   9.8617  288.246   12.750  280.857   15.559  168.731   3.7782  166.005   4.6863 2.725296 6.019623 
1 1 1   14   28    8 o   51.780   3.2996   27.945   3.3270   31.022   4.4031   23.852   5.0792   55.310   3.9804   48.249   5.2635 7.060867 6.599104 
1 1 1   14   28    9 o   40.397   4.1170   18.140   2.9999   21.472   3.8638   13.084   4.7601   45.971   4.2024   34.823   7.0808 11.14825 8.233932 
1 1 1   14   28   10 o  109.276   2.7599  121.643   5.9094  123.941   7.6709  118.289   9.2684  110.713   3.4643  107.839   4.2973 2.873512 5.519810 
1 1 1   14   28   11 o   96.486   2.7878   95.601   5.2643  100.722   6.8905   88.421   8.1589   99.792   3.4524   93.180   4.3780 6.611725 5.575515 
1 1 1   14   28   12 o   74.518   3.0458   56.565   4.5376   56.523   6.3280   56.610   6.5101   74.509   4.2465   74.528   4.3676 -0.1889038E-01 6.091668 
1 1 1   14   28   13 o   57.268   4.4558   33.786   5.0696   38.235   7.7265   30.422   6.7180   60.506   6.3849   54.031   6.2168 6.475185 8.911515 
1 1 1   14   28   14 o   29.472   6.0476   9.0812   3.4995   11.392   6.5725   8.1671   4.1342   31.707   9.5683   27.236   7.3986 4.470499 12.09515 
1 1 1   14   28   15 o   94.147   3.5850   92.790   6.4611   96.611   8.1538   86.342   10.592   97.247   4.1923   91.047   5.8167 6.199150 7.170075 
1 1 1   14   28   16 o   89.388   3.8194   75.822   5.4418   71.544   6.0121   95.217   12.801   83.902   3.5828   94.874   6.7464 -10.97186 7.638721 
1 1 1   14   28   17 o   80.894   4.3187   68.101   5.2901   67.744   5.8273   69.774   12.614   81.595   3.5709   80.193   7.8646 1.402512 8.637308 
1 1 1   14   28   18 o   31.681   5.9786   11.920   3.1727   12.488   3.4089   8.2397   8.6734   34.751   4.9048   28.612   10.905 6.139338 11.95719 
1 1 1   14   28   19 o   40.777   5.8730   16.733   3.6544   15.712   4.0013   21.867   8.9729   38.894   5.1439   42.660   10.560 -3.765686 11.74596 
1 1 1   14   28   20 o   26.865   4.4215   6.9736   2.2721   4.6654   2.7530   11.904   4.0235   20.755   6.1785   32.974   6.3266 -12.21918 8.843025 
1 1 1   14   28   21 o   23.607   4.6294   6.2899   2.3008   7.4096   3.0285   4.7618   3.5382   25.980   5.9531   21.233   7.0914 4.747145 9.258895 
1 1 1   14   28   22 o   17.563   4.8964   1.7708   2.4799   0.5246   3.0912   4.0211   4.1540   14.565   6.1575   20.562   7.6148 -5.996788 9.792879 
1 1 1   14   28   23 o   49.076   4.0106   25.790   3.8981   26.877   5.2441   24.447   5.8275   50.481   5.1941   47.671   6.1122 2.809864 8.021127 
1 1 1   14   28   24 o   13.989   4.0404   1.3176   1.4912   1.7666   1.6023  -1.5885   4.0766   13.601   4.7614   14.378   6.5290 -0.7769012 8.080713 
1 1 1   14   28   25 o   17.167   4.5349   1.0212   1.1655   0.6432   1.2039   6.6686   4.6534   10.168   4.0155   24.166   8.1325 -13.99709 9.069857 
1 1 1   14   28   26 o   41.768   5.4892   20.866   4.3646   15.028   6.4374   25.833   5.9378   34.814   9.1319   48.721   6.0937 -13.90661 10.97837 
1 1 1   14   28   27 o   53.182   4.1683   30.876   4.3707   30.761   5.7323   31.036   6.7551   53.453   5.3620   52.911   6.3835 0.5421410 8.336635 
1 1 1   14   28   28 o   17.490   5.0469   0.7355   2.6971  -1.2704   3.2347   5.3105   4.8853   12.814   5.8182   22.166   8.2482 -9.351796 10.09375 
1 1 1   14   28   29 o   63.103   3.5378   43.022   4.4232   37.395   6.3352   48.373   6.1785   58.697   5.3966   67.509   4.5760 -8.812183 7.075521 
1 1 1   14   28   30 o   16.971   5.1522   0.6785   3.2020   3.1754   4.7785  -1.3562   4.3136   19.300   7.8573   14.641   6.6666 4.658394 10.30440 
1 1 1   14   28   31 o   43.093   5.8441   20.766   5.0368   20.766   5.0368  ?   ?    43.093   5.8441  ?   ?       ?      ? 
1 1 1   14   28   32 o   33.699   5.6091   13.940   3.5682   13.220   4.3832   15.354   6.1438   33.341   6.8088   34.057   8.9157 -0.7158432 11.21821 
1 1 1   14   28   33 o   17.230   4.9777   2.0154   2.9927   4.4290   3.6159  -3.2327   5.3320   19.677   7.1259   14.783   6.9521 4.894089 9.955434 
1 1 1   14   28   34 o   20.713   5.7384   4.9437   3.1514   4.8243   3.6005   5.3349   6.5155   19.966   7.1226   21.459   8.9992 -1.492657 11.47683 
1 1 1   14   28   35 o   15.488   4.8343   0.6812   2.8371   1.4198   3.3927  -1.0363   5.1734   15.315   6.4616   15.661   7.1924 -0.3461332 9.668652 
1 1 1   14   28   36 o   12.942   5.8925  -0.7266   3.3686  -0.7266   3.3686  ?   ?    12.942   5.8925  ?   ?       ?      ? 
1 1 1   14   28   37 o   10.715   5.1195  -2.9141   3.0606  -2.9141   3.0606  ?   ?    10.715   5.1195  ?   ?       ?      ? 
1 1 1   14   28   38 o   20.319   6.0205   4.5028   4.1879   0.9035   5.4571   9.6600   6.5321   16.573   7.5334   24.064   9.3932 -7.491173 12.04097 
1 1 1   14   29    0 o   9.4718   4.4224  -0.3196   2.9347  -0.3196   2.9347  -0.3196   2.9347   9.4718   6.2542   9.4718   6.2542 -0.000000 0.000000 
1 1 1   14   29    1 o   53.393   3.1665   29.182   3.3489   30.387   4.4962   27.680   5.0190   54.713   4.1090   52.074   4.8192 2.638931 6.333077 
1 1 1   14   29    2 f   48.277   3.6177   23.936   3.4519   24.430   4.5762   23.283   5.2580   48.949   4.6745   47.605   5.5226 1.344151 7.235359 
1 1 1   14   29    3 o  100.816   3.0147  103.124   6.0724   97.201   8.4014  109.603   8.7870   97.778   4.2962  103.854   4.2305 -6.076614 6.029424 
1 1 1   14   29    4 o   13.649   4.2968  -1.1368   2.3064  -1.5968   2.9563  -0.4213   3.6870   12.257   5.5643   15.040   6.5489 -2.783659 8.593547 
1 1 1   14   29    5 o   64.808   2.9859   42.730   3.8130   42.913   4.9911   42.473   5.9092   65.067   3.8354   64.549   4.5773 0.5179596 5.971740 
1 1 1   14   29    6 o   37.966   3.7990   14.977   2.8274   15.839   3.7205   13.799   4.3501   39.388   4.7230   36.544   5.9518 2.843899 7.598063 
1 1 1   14   29    7 o   66.778   3.0444   46.122   3.9431   48.854   5.0908   42.027   6.2339   69.450   3.6651   64.107   4.8621 5.343346 6.088756 
1 1 1   14   29    8 o   21.091   5.0390   4.4557   2.5319   5.0493   3.3238   3.6352   3.9079   21.949   6.8414   20.233   7.4001 1.716013 10.07801 
1 1 1   14   29    9 o   32.179   4.2542   10.687   2.6635   8.9363   3.5048   13.080   4.0980   28.794   6.2609   35.563   5.7615 -6.769464 8.508432 
1 1 1   14   29   10 o   20.104   4.7995   3.5304   2.4551   1.0503   3.3623   6.3629   3.5931   15.942   6.5573   24.266   7.0103 -8.323337 9.599082 
1 1 1   14   29   11 o   15.428   4.5371   0.7969   2.2860   0.7126   3.0008   0.9134   3.5288   14.792   6.1493   16.065   6.6728 -1.273137 9.074166 
1 1 1   14   29   12 o   23.939   5.7346   6.1215   2.9356   6.8355   3.2109   2.4850   7.2462   25.055   6.3872   22.824   9.5262 2.231335 11.46928 
1 1 1   14   29   13 o   69.330   4.5648   49.311   6.3296   49.311   6.3296  ?   ?    69.330   4.5648  ?   ?       ?      ? 
1 1 1   14   29   14 o   24.046   6.0693   2.8940   4.1289  -2.5405   5.2512   11.695   6.6826   16.173   7.3619   31.918   9.6514 -15.74494 12.13860 
1 1 1   14   29   15 o   65.690   4.5610   45.521   4.4612   45.475   4.8999   45.741   10.786   66.813   3.6669   64.568   8.3526 2.244553 9.122037 
1 1 1   14   29   16 o   20.860   6.0461   2.6876   2.7734   2.6367   2.9335   3.1166   8.5113   17.344   6.4039   24.377   10.257 -7.033274 12.09213 
1 1 1   14   29   17 o   63.368   2.9650   41.388   3.6488   42.091   4.6624   40.278   5.8612   64.264   3.6275   62.471   4.6911 1.792881 5.930034 
1 1 1   14   29   18 o   19.880   5.8389   1.4104   4.1419   4.9315   4.7609  -9.5509   8.4001   22.386   8.1698   17.374   8.3441 5.012133 11.67776 
1 1 1   14   29   19 o   36.588   4.4572   14.647   3.1196   15.566   4.1228   13.415   4.7714   38.531   5.3500   34.645   7.1304 3.886005 8.914302 
1 1 1   14   29   20 o   47.483   4.5278   23.916   4.2668   26.119   6.5403   22.283   5.6300   49.248   6.6401   45.718   6.1573 3.530506 9.055590 
1 1 1   14   29   21 o   44.727   4.4549   21.608   3.9672   20.824   5.8147   22.291   5.4263   43.787   6.6398   45.666   5.9413 -1.879066 8.909833 
1 1 1   14   29   22 o   28.666   5.8789   10.093   3.7929   12.982   4.8913   5.7370   6.0068   33.559   7.4809   23.772   9.0709 9.786816 11.75772 
1 1 1   14   29   23 o   23.867   5.0195   6.8685   2.6287   8.1228   3.1424   3.9456   4.7972   26.971   5.9836   20.763   8.0610 6.207375 10.03902 
1 1 1   14   29   24 o   12.314   3.9812  -0.4836   1.6413  -0.1424   1.7733  -2.5229   4.3355   10.473   4.5506   14.155   6.5338 -3.681639 7.962359 
1 1 1   14   29   25 o   39.164   4.4991   17.721   2.5247   18.102   2.7873   15.975   5.9582   41.971   3.3206   36.357   8.3631 5.614101 8.998232 
1 1 1   14   29   26 o   34.789   3.2078   11.385   1.7428   10.621   1.9108   15.167   4.2513   32.214   2.9658   37.364   5.6890 -5.150101 6.415688 
1 1 1   14   29   27 o   50.191   4.1875   27.992   4.0787   25.549   6.3887   29.673   5.2992   47.702   6.6965   52.679   5.0297 -4.976833 8.375028 
1 1 1   14   29   28 o   16.518   4.9270   1.2815   2.8127   0.2709   4.0809   2.1960   3.8822   15.672   6.8562   17.364   7.0778 -1.692754 9.854076 
1 1 1   14   29   29 o   30.739   5.5328   11.977   3.5194   8.5039   5.1537   15.012   4.8177   25.868   8.5586   35.610   7.0143 -9.742256 11.06566 
1 1 1   14   29   30 o   35.252   5.6642   14.321   3.8540   9.8957   4.7871   22.475   6.4975   27.847   8.1069   42.657   7.9127 -14.81078 11.32837 
1 1 1   14   29   31 o   29.438   5.5736   9.9185   3.7207   3.9196   4.8232   18.735   5.8472   19.931   7.9814   38.946   7.7820 -19.01515 11.14727 
1 1 1   14   29   32 o   17.041   5.1440   1.5524   2.9330   0.8643   3.5829   2.9505   5.1070   15.143   6.5225   18.939   7.9561 -3.796036 10.28794 
1 1 1   14   29   33 o   28.977   6.6465   11.911   4.2527   10.190   5.2894   15.058   7.1518   26.915   8.6636   31.039   10.082 -4.123524 13.29309 
1 1 1   14   29   34 o   25.177   5.7705   8.1122   3.1680   7.0713   3.8661   10.240   5.5272   23.462   7.3916   26.892   8.8633 -3.430334 11.54093 
1 1 1   14   29   35 o   14.543   6.3593   0.7922   3.5070   0.7922   3.5070  ?   ?    14.543   6.3593  ?   ?       ?      ? 
1 1 1   14   29   36 o   24.048   7.5332   7.8737   4.0233   7.8737   4.0233  ?   ?    24.048   7.5332  ?   ?       ?      ? 
1 1 1   14   29   37 o   16.899   5.1785   2.2977   3.1824   2.5278   4.0004   1.9011   5.2520   16.667   7.0234   17.131   7.6119 -0.4647217 10.35704 
1 1 1   14   30    0 o  106.347   2.9553  114.608   8.8594  114.608   8.8594  114.608   8.8594  106.347   4.1794  106.347   4.1794 -0.000000 0.000000 
1 1 1   14   30    1 o   50.205   3.6401   26.075   3.6129   21.725   5.1238   30.376   5.0952   45.893   5.5824   54.516   4.6731 -8.623589 7.280163 
1 1 1   14   30    2 o  132.143   2.5383  176.912   6.7082  177.245   9.4513  176.574   9.5227  132.276   3.5725  132.009   3.6068 0.2669525 5.076635 
1 1 1   14   30    3 o   38.249   3.6767   15.099   2.7953   15.695   3.7987   14.395   4.1280   39.143   4.8524   37.356   5.5252 1.786869 7.353478 
1 1 1   14   30    4 o   20.329   4.8918   4.0941   2.3696   4.1999   3.1341   3.9529   3.6206   20.319   6.6742   20.339   7.1537 -0.2010918E-01 9.783687 
1 1 1   14   30    5 o   22.973   4.7214   5.6517   2.3943   7.5022   3.2982   3.5902   3.4812   26.314   6.3339   19.631   7.0035 6.682627 9.442865 
1 1 1   14   30    6 o   18.938   5.4507   2.2524   2.8018   2.7760   3.1105   0.0000   6.4514   17.905   6.5968   19.971   8.6789 -2.066322 10.90141 
1 1 1   14   30    7 o   69.378   4.0642   49.541   4.6519   49.185   5.2612   50.815   9.9587   69.549   3.7823   69.208   7.1948 0.3417740 8.128421 
1 1 1   14   30    8 o   52.157   5.0615   29.965   4.0040   30.525   4.4909   27.792   8.8411   54.695   4.1054   49.620   9.2532 5.074627 10.12304 
1 1 1   14   30    9 o   22.681   5.8536   4.8629   3.0478   5.2030   3.3986   3.4659   6.8882   22.131   6.9218   23.231   9.4417 -1.099541 11.70712 
1 1 1   14   30   10 o   41.040   6.1773   22.880   3.7623   24.844   4.0891   12.042   9.6044   49.318   4.1457   32.762   11.638 16.55556 12.35469 
1 1 1   14   30   11 o   75.211   5.3929   61.941   7.9272   71.588   10.819   50.760   11.648   82.335   6.5704   68.087   8.5537 14.24770 10.78590 
1 1 1   14   30   12 o   38.528   6.6548   17.598   5.1028   19.966   6.7200   14.372   7.8423   42.192   8.2580   34.864   10.438 7.328197 13.30968 
1 1 1   14   30   13 o   45.279   5.5908   19.098   4.3038   15.902   4.8640   30.626   9.2377   38.813   6.2658   51.745   9.2610 -12.93155 11.18150 
1 1 1   14   30   14 o   42.816   4.4212   19.066   3.7580   16.660   4.9829   22.239   5.7228   39.722   6.2722   45.909   6.2328 -6.187046 8.842387 
1 1 1   14   30   15 o   22.854   4.8591   5.5328   3.1318  -4.5502   5.6681   9.9636   3.7574   15.573   7.2917   30.135   6.4245 -14.56216 9.718198 
1 1 1   14   30   16 o   47.201   6.0462   0.0000   0.0000  ?   ?    23.620   5.7077  ?   ?    47.201   6.0462      ?      ? 
1 1 1   14   30   17 o   43.985   6.8556   22.096   5.6336   19.855   6.9188   26.506   9.7046   41.443   8.6318   46.528   10.653 -5.084663 13.71130 
1 1 1   14   30   18 o   94.867   3.6421   94.371   6.6153   95.011   8.2747   93.236   11.012   95.938   4.3125   93.795   5.8703 2.142639 7.284099 
1 1 1   14   30   19 o   18.683   5.1808   2.5792   2.7827   1.7671   3.5792   3.8203   4.4246   16.881   6.8274   20.484   7.7941 -3.603039 10.36156 
1 1 1   14   30   20 o   19.206   5.3219   2.8458   2.9571   1.8411   3.8681   4.2590   4.5873   17.334   7.0652   21.078   7.9607 -3.743864 10.64373 
1 1 1   14   30   21 o   20.457   5.1803   4.0869   2.5133   3.6512   2.9934   5.1280   4.6272   18.792   6.5146   22.123   8.0562 -3.331600 10.36064 
1 1 1   14   30   22 o   31.747   5.5720   11.960   3.2791   12.158   3.8514   11.437   6.2518   33.109   6.0404   30.385   9.3650 2.723949 11.14407 
1 1 1   14   30   23 o   27.185   5.0894   8.3003   2.7605   7.1098   3.5178   10.209   4.4537   24.877   6.8547   29.494   7.5247 -4.616920 10.17876 
1 1 1   14   30   24 o   38.398   4.8668   18.060   3.1816   19.834   3.7871   13.804   5.8656   43.457   4.3572   33.340   8.7039 10.11739 9.733624 
1 1 1   14   30   25 o   16.546   4.3310   0.1704   1.4442  -0.7546   1.5400   6.9143   4.1584   8.8754   4.0245   24.217   7.6704 -15.34176 8.662078 
1 1 1   14   30   26 o   20.694   4.6195   3.1364   1.3927   2.6466   1.4600   8.0857   4.6406   15.613   4.4552   25.776   8.0938 -10.16298 9.238917 
1 1 1   14   30   27 o   47.149   4.6581   25.181   4.3749   28.081   6.2978   22.476   6.0820   50.012   6.2963   44.287   6.8665 5.724754 9.316272 
1 1 1   14   30   28 o   38.788   4.7979   17.468   3.6276   15.553   5.0338   19.538   5.2323   36.027   7.2409   41.548   6.2968 -5.520226 9.595798 
1 1 1   14   30   29 o   39.484   5.3137   18.944   4.0547   11.611   5.5363   27.429   5.9550   29.659   8.7452   49.309   6.0384 -19.65082 10.62736 
1 1 1   14   30   30 o   16.614   5.0026   1.3292   2.9402   2.4323   4.1671   0.2356   4.1492   17.702   7.2937   15.526   6.8489 2.175839 10.00528 
1 1 1   14   30   31 o   39.408   7.0874   22.158   5.4513   23.759   9.1323   21.271   6.7947   38.813   11.164   40.003   8.7341 -1.189907 14.17476 
1 1 1   14   30   32 o   20.116   5.8344   3.4552   3.5369   1.3494   4.2526   8.1807   6.3704   16.272   7.0585   23.960   9.2918 -7.687790 11.66878 
1 1 1   14   30   33 o   22.449   5.6770   6.3097   3.0718   5.8366   3.7068   7.3468   5.4883   21.561   7.2584   23.338   8.7309 -1.776882 11.35400 
1 1 1   14   30   34 f   28.731   7.3105   10.930   4.2122   10.930   4.2122  ?   ?    28.731   7.3105  ?   ?       ?      ? 
1 1 1   14   30   35 o   23.785   7.3062   7.5803   3.8094   7.5803   3.8094  ?   ?    23.785   7.3062  ?   ?       ?      ? 
1 1 1   14   30   36 o   29.191   4.4345   7.3566   3.2977  -1.4907   4.0399   25.025   5.7090   13.316   6.2079   45.065   6.3341 -31.74922 8.869016 
1 1 1   14   31    0 o   57.690   5.5451   35.330   8.9117   35.330   8.9117   35.330   8.9117   57.690   7.8420   57.690   7.8420 -0.000000 0.000000 
1 1 1   14   31    1 o   30.232   6.2534   10.092   4.5758   2.6881   6.8208   16.152   6.1703   22.506   9.3081   37.959   8.3533 -15.45392 12.50678 
1 1 1   14   31    2 o   61.696   4.9839   40.061   5.6993   41.254   10.200   39.519   6.8722   61.693   8.2669   61.700   5.5690 -0.7122040E-02 9.967759 
1 1 1   14   31    3 o   48.083   4.7682   24.183   4.5623   22.041   6.0936   26.914   6.8823   45.713   6.6650   50.453   6.8205 -4.739883 9.536309 
1 1 1   14   31    4 o   60.825   4.0820   38.656   4.9390   42.945   6.9673   34.323   7.0024   64.375   5.4115   57.275   6.1129 7.100269 8.164055 
1 1 1   14   31    5 o   43.237   5.0029   20.030   4.2278   21.981   6.1548   18.286   5.8174   45.605   6.7480   40.870   7.3878 4.734634 10.00578 
1 1 1   14   31    6 o   41.563   5.2304   18.845   4.2012   19.720   5.6364   17.751   6.3019   43.255   6.5153   39.871   8.1842 3.384441 10.46088 
1 1 1   14   31    7 o   52.918   4.2790   29.485   4.4918   30.693   6.0670   28.019   6.6821   54.302   5.5863   51.533   6.4833 2.769379 8.558048 
1 1 1   14   31    8 o   69.265   3.4744   49.773   4.7893   45.986   6.9307   53.235   6.6258   66.598   5.2034   71.932   4.6056 -5.334702 6.948842 
1 1 1   14   31    9 o   21.614   5.1988   4.5202   2.9119   1.2652   4.3426   7.1792   3.9250   17.746   7.3886   25.482   7.3156 -7.736603 10.39757 
1 1 1   14   31   10 o   24.908   5.5499   6.7713   3.0662   6.7581   4.7034   6.7811   4.0436   24.979   8.1761   24.837   7.5071 0.1417885 11.09980 
1 1 1   14   31   11 o   67.557   3.9986   46.723   5.1309   50.930   8.8992   44.628   6.2797   69.367   6.4147   65.748   4.7756 3.618782 7.997118 
1 1 1   14   31   12 o   72.768   3.7509   52.395   5.2511   45.750   6.4475   65.488   9.0500   66.497   4.8479   79.039   5.7250 -12.54125 7.501878 
1 1 1   14   31   13 o   99.766   3.7118  102.743   7.0539  100.118   8.6980  107.788   12.057   98.540   4.4134  100.991   5.9692 -2.451202 7.423580 
1 1 1   14   31   14 o   43.931   4.8222   20.012   4.0693   18.081   5.0054   23.775   6.9883   41.261   6.0655   46.600   7.4982 -5.338779 9.644362 
1 1 1   14   31   15 o   33.803   6.4920   13.464   4.5088   14.983   6.5488   12.094   6.2170   35.609   9.1479   31.997   9.2140 3.612492 12.98393 
1 1 1   14   31   16 o   53.772   7.6214   31.882   8.1964   31.882   8.1964  ?   ?    53.772   7.6214  ?   ?       ?      ? 
1 1 1   14   31   17 o   38.785   6.2268   18.096   4.8564   13.483   7.2153   21.917   6.5664   33.044   10.036   44.526   7.3736 -11.48200 12.45361 
1 1 1   14   31   18 o   27.262   4.4744   9.3624   2.6913   13.391   3.3824   2.4122   4.4430   35.769   4.7281   18.754   7.5978 17.01522 8.948847 
1 1 1   14   31   19 o   27.433   5.3620   8.2106   2.9502   6.5944   3.6555   11.230   4.9963   24.048   7.1110   30.819   8.0272 -6.771479 10.72394 
1 1 1   14   31   20 o   42.764   4.4040   19.495   3.7235   22.808   5.8283   17.211   4.8399   45.684   6.3789   39.843   6.0737 5.841217 8.807978 
1 1 1   14   31   21 o   20.295   5.1892   4.1169   2.8134   5.8009   3.7816   2.0292   4.2104   22.669   7.3283   17.922   7.3489 4.746460 10.37840 
1 1 1   14   31   22 o   41.225   4.4827   19.465   3.4451   21.858   4.5069   16.101   5.3436   45.338   4.9704   37.113   7.4615 8.224766 8.965373 
1 1 1   14   31   23 o   21.721   5.1389   4.7007   2.5813   3.0167   3.1941   7.8716   4.3829   17.791   6.6596   25.650   7.8283 -7.858665 10.27783 
1 1 1   14   31   24 o   59.508   3.7351   39.320   4.0935   41.826   5.0287   34.398   7.0478   63.327   3.9704   55.690   6.3277 7.636604 7.470207 
1 1 1   14   31   25 o   16.424   4.7025   2.0051   2.0703   2.1221   2.3145   1.5367   4.6306   15.204   5.6734   17.644   7.5012 -2.439957 9.405098 
1 1 1   14   31   26 o   29.105   4.6150   9.4795   1.9783   9.3629   2.1389   10.169   5.2035   29.996   3.5653   28.214   8.5137 1.782515 9.230028 
1 1 1   14   31   27 o   33.611   3.0825   6.5740   1.4620   4.5061   1.5481   23.613   4.4440   20.397   3.9355   46.824   4.7454 -26.42772 6.164964 
1 1 1   14   31   28 o   25.135   4.9823   7.2490   3.1332   1.1459   4.4262   13.379   4.4358   16.753   7.2330   33.517   6.8539 -16.76426 9.964542 
1 1 1   14   31   29 o   34.594   5.4881   15.044   3.8841   9.6836   5.4204   20.701   5.5686   26.942   8.7772   42.247   6.5906 -15.30455 10.97611 
1 1 1   14   31   30 o   21.253   5.3527   5.1744   2.9870   2.7156   4.0596   8.0770   4.4108   17.642   7.2221   24.865   7.9022 -7.223104 10.70531 
1 1 1   14   31   31 o   44.879   4.5528   23.741   4.0657   21.112   5.4575   27.019   6.0948   42.059   6.4879   47.698   6.3890 -5.638908 9.105560 
1 1 1   14   31   32 o   14.611   6.6114  -0.4500   4.1349  -0.4500   4.1349  ?   ?    14.611   6.6114  ?   ?       ?      ? 
1 1 1   14   31   33 o   14.317   6.3367   0.4628   3.5921   0.4628   3.5921  ?   ?    14.317   6.3367  ?   ?       ?      ? 
1 1 1   14   31   34 o   39.008   5.2148   19.620   3.6913   19.520   4.4858   19.831   6.4965   41.044   5.4646   36.971   8.8834 4.073803 10.42959 
1 1 1   14   31   35 o   21.920   5.7816   7.1427   3.4813   8.0931   4.1248   4.7894   6.4907   23.947   7.6449   19.893   8.6753 4.053848 11.56314 
1 1 1   14   32    0 o   28.530   5.9379   10.294   4.1591   10.294   4.1591   10.294   4.1591   28.530   8.3975   28.530   8.3975 -0.000000 0.000000 
1 1 1   14   32    1 o   38.523   4.3925   15.570   3.3759   16.740   4.9927   14.584   4.5821   39.832   6.2672   37.214   6.1563 2.618233 8.785091 
1 1 1   14   32    2 o   26.148   5.1720   7.0806   3.1332   12.263   4.5539   2.4226   4.3175   33.321   7.0500   18.976   7.5692 14.34531 10.34390 
1 1 1   14   32    3 o   24.926   5.4475   6.4846   3.1086   9.5755   4.5889   3.8633   4.2260   29.201   7.7336   20.650   7.6740 8.550186 10.89490 
1 1 1   14   32    4 o   21.353   5.7383   3.6299   3.3906   5.7117   5.2506   2.1409   4.4407   23.889   8.5933   18.817   7.6072 5.071337 11.47667 
1 1 1   14   32    5 o   48.035   3.8663   23.583   3.6565   18.523   4.8463   30.270   5.5715   42.061   5.7611   54.010   5.1579 -11.94910 7.732641 
1 1 1   14   32    6 o   46.741   3.9621   22.752   3.6899   22.065   4.9770   23.590   5.4984   46.029   5.4063   47.453   5.7935 -1.423855 7.924218 
1 1 1   14   32    7 o   27.622   5.3566   8.2707   3.3775   13.413   4.7880   3.1775   4.7650   34.852   7.1153   20.393   8.0091 14.45911 10.71318 
1 1 1   14   32    8 o   19.577   5.1288   2.7704   2.6381   5.7302   4.4473   1.1634   3.2770   23.358   7.9504   15.797   6.4815 7.560465 10.25762 
1 1 1   14   32    9 o   26.213   5.8043   7.6796   3.3811   7.9649   4.6761   7.3670   4.8946   26.630   8.0777   25.795   8.3372 0.8343182 11.60852 
1 1 1   14   32   10 o   19.744   5.6167   2.1093   3.6427  -2.1500   5.7239   5.0085   4.7223   17.045   7.7393   22.443   8.1419 -5.397463 11.23337 
1 1 1   14   32   11 o   42.998   6.3042   20.944   5.1967   25.832   8.1298   17.567   6.7574   47.223   8.9331   38.773   8.8979 8.450054 12.60841 
1 1 1   14   32   12 o   59.037   4.2068   35.543   4.8437   30.956   6.0818   43.498   8.0095   54.213   5.6092   63.861   6.2710 -9.648212 8.413610 
1 1 1   14   32   13 o   60.092   3.4369   38.211   3.9510   40.003   4.9940   35.213   6.4598   62.388   4.0024   57.797   5.5884 4.591347 6.873827 
1 1 1   14   32   14 o   39.373   5.0911   17.643   3.4203   18.137   4.0004   16.300   6.5949   41.704   4.7961   37.042   8.9819 4.662228 10.18219 
1 1 1   14   32   15 o   17.812   5.0982   1.3653   2.9287  -0.9494   3.9341   4.2429   4.3864   14.686   6.5543   20.938   7.8108 -6.252348 10.19644 
1 1 1   14   32   16 o   20.140   6.0448   2.3495   3.8211   3.3638   4.2725  -1.7044   8.5414   19.642   7.6111   20.639   9.3930 -0.9973354 12.08959 
1 1 1   14   32   17 o   23.004   5.8697   5.7047   3.4874   4.7109   5.1914   6.5220   4.7079   21.988   8.4202   24.020   8.1801 -2.032125 11.73942 
1 1 1   14   32   18 o   54.946   3.9544   32.171   4.3328   35.644   6.3824   29.203   5.9010   57.723   5.5285   52.169   5.6557 5.554424 7.908895 
1 1 1   14   32   19 o   65.075   3.2802   45.250   4.1673   49.531   5.5212   39.582   6.3528   69.116   3.9942   61.033   5.2044 8.082485 6.560393 
1 1 1   14   32   20 o   43.502   3.9094   20.440   3.3461   20.730   4.3877   20.036   5.1730   44.173   4.9664   42.830   6.0389 1.343128 7.818825 
1 1 1   14   32   21 o   21.855   5.2437   5.4246   2.8644   7.0760   3.7013   2.9590   4.5227   24.580   7.1196   19.130   7.7004 5.450634 10.48731 
1 1 1   14   32   22 o   39.144   4.3016   16.584   3.3164   15.398   4.2769   18.373   5.2521   37.643   5.6809   40.646   6.4608 -3.003239 8.603176 
1 1 1   14   32   23 o   33.706   5.1608   13.419   3.2486   13.674   3.9550   12.888   5.6955   35.431   5.5813   31.982   8.6824 3.449179 10.32156 
1 1 1   14   32   24 o   17.485   4.9393   2.2575   2.4991   1.4564   3.0735   3.8205   4.2928   15.301   6.2774   19.668   7.6276 -4.366147 9.878525 
1 1 1   14   32   25 o   39.681   4.2471   17.627   2.9561   17.458   3.5152   18.033   5.4628   40.543   4.3352   38.819   7.3046 1.724335 8.494136 
1 1 1   14   32   26 o   31.696   4.3372   9.9576   2.0323   9.1822   2.2083   14.248   5.1944   29.589   3.7316   33.802   7.8308 -4.212526 8.674454 
1 1 1   14   32   27 o   21.379   4.7785   4.3633   1.4870   4.1760   1.5479   6.6047   5.3552   19.540   4.0925   23.218   8.6365 -3.677446 9.557091 
1 1 1   14   32   28 o   36.205   4.9634   15.747   3.4974   11.628   4.8108   20.363   5.0934   30.127   7.8907   42.282   6.0231 -12.15536 9.926752 
1 1 1   14   32   29 o   24.202   5.6639   7.3538   3.5791   2.6000   5.0615   12.108   5.0618   18.337   7.8205   30.068   8.1952 -11.73031 11.32790 
1 1 1   14   32   30 o   20.929   7.6798   5.4657   4.2119   5.4657   4.2119  ?   ?    20.929   7.6798  ?   ?       ?      ? 
1 1 1   14   32   31 o   18.750   7.8251   3.3987   4.8888   3.3987   4.8888  ?   ?    18.750   7.8251  ?   ?       ?      ? 
1 1 1   14   32   32 o   21.285   8.1588   6.2084   4.8777   6.2084   4.8777  ?   ?    21.285   8.1588  ?   ?       ?      ? 
1 1 1   14   32   33 o   11.105   3.8462  -5.8782   2.8809  -4.7495   3.7612  -7.4803   4.4812   11.060   5.3738   11.150   5.5042 -0.9024715E-01 7.692450 
1 1 1   14   32   34 o   34.853   4.9392   15.536   4.0619   2.9013   5.3533   32.682   6.2360   17.872   7.8356   51.833   6.0155 -33.96068 9.878373 
1 1 1   14   33    0 o  122.418   3.2610  152.947   11.256  152.947   11.256  152.947   11.256  122.418   4.6117  122.418   4.6117 -0.000000 0.000000 
1 1 1   14   33    1 o   18.957   4.6096   0.8707   2.8322  -6.1390   4.0249   7.7462   3.9861   11.593   5.6123   26.320   7.3141 -14.72681 9.219183 
1 1 1   14   33    2 f   24.758   5.5499   6.6870   3.0982   7.8710   4.5077   5.6269   4.2654   26.475   7.9110   23.041   7.7861 3.433504 11.09986 
1 1 1   14   33    3 o   47.128   3.9268   22.931   3.6587   25.750   5.7236   20.984   4.7575   49.443   5.7882   44.814   5.3080 4.628105 7.853535 
1 1 1   14   33    4 o   86.984   3.6706   74.907   6.1774   95.874   10.494   63.789   7.6417   95.601   5.4884   78.368   4.8755 17.23381 7.341228 
1 1 1   14   33    5 o   40.492   4.2120   17.468   3.3832   16.218   4.9846   18.535   4.6069   38.968   6.3957   42.016   5.4824 -3.047272 8.423912 
1 1 1   14   33    6 o   18.403   4.9614   2.4860   2.6050   0.8227   3.5213   4.4968   3.8716   15.761   6.6130   21.044   7.3980 -5.283714 9.922834 
1 1 1   14   33    7 o   54.259   3.3483   30.553   3.6327   29.665   5.1076   31.463   5.1677   53.442   4.7786   55.075   4.6915 -1.633198 6.696640 
1 1 1   14   33    8 o   55.804   3.4014   32.798   3.7110   34.903   4.8724   29.889   5.7270   58.222   4.1843   53.386   5.3638 4.835968 6.802820 
1 1 1   14   33    9 f   24.660   5.1694   6.8559   2.8702   4.1219   4.3022   9.0488   3.8530   20.886   7.7466   28.434   6.8471 -7.548197 10.33883 
1 1 1   14   33   10 f   72.972   3.7100   55.779   5.4082   54.215   7.4353   57.536   7.8807   71.938   5.1679   74.005   5.3244 -2.067307 7.419970 
1 1 1   14   33   11 o   69.058   3.2982   50.361   4.3864   52.627   5.5885   46.725   7.0790   71.518   3.9071   66.597   5.3148 4.920547 6.596350 
1 1 1   14   33   12 o   33.304   4.7135   12.677   3.0386   15.294   4.0968   9.4776   4.5304   38.015   5.3884   28.592   7.7352 9.422855 9.427018 
1 1 1   14   33   13 o   61.414   3.1574   39.552   3.8487   42.496   5.2752   36.201   5.6276   64.059   4.1174   58.769   4.7879 5.289661 6.314839 
1 1 1   14   33   14 o   29.858   4.6684   10.593   3.0057   16.526   4.1074   3.7530   4.4102   39.501   5.1991   20.216   7.7553 19.28518 9.336802 
1 1 1   14   33   15 o   45.569   5.9939   22.456   5.4627   22.456   5.4627  ?   ?    45.569   5.9939  ?   ?       ?      ? 
1 1 1   14   33   16 o   24.927   5.7058   7.2162   3.2410   7.4401   4.3282   6.9304   4.8899   25.277   7.7926   24.577   8.3367 0.7000084 11.41159 
1 1 1   14   33   17 o   73.363   3.2670   56.927   4.6893   58.790   6.1052   54.247   7.3230   75.238   4.0572   71.489   5.1218 3.748947 6.534038 
1 1 1   14   33   18 o   24.171   5.9619   6.7773   3.5991   5.2087   5.3365   8.0862   4.8746   22.390   8.5479   25.952   8.3133 -3.561796 11.92382 
1 1 1   14   33   19 o   32.985   5.9546   12.979   3.8148   14.992   6.4372   11.889   4.7360   34.371   9.1855   31.599   7.5799 2.771885 11.90912 
1 1 1   14   33   20 o   45.697   3.8995   23.197   3.3885   25.161   4.3201   20.057   5.4627   48.899   4.4174   42.495   6.4274 6.403706 7.799031 
1 1 1   14   33   21 o   62.546   3.3528   41.315   4.0916   40.268   5.2201   42.983   6.5890   61.918   4.2153   63.174   5.2149 -1.255768 6.705544 
1 1 1   14   33   22 o   36.717   4.8397   15.874   3.2300   16.469   3.9508   14.675   5.6091   39.088   5.0537   34.346   8.2554 4.741768 9.679450 
1 1 1   14   33   23 o   17.589   4.8770   2.5529   2.5197   1.3321   3.3683   4.1042   3.7970   15.562   6.4950   19.617   7.2772 -4.055003 9.754092 
1 1 1   14   33   24 o   16.185   4.9874   0.3935   3.1246  -1.9001   4.6722   2.2494   4.2028   14.757   6.8010   17.612   7.2968 -2.855033 9.974825 
1 1 1   14   33   25 o   48.650   3.4282   23.227   3.1084   19.430   3.6744   32.784   5.8293   42.713   4.3013   54.587   5.3394 -11.87479 6.856431 
1 1 1   14   33   26 o   17.214   4.7240   2.6450   2.0156   2.4825   2.2693   3.2522   4.3865   15.642   5.6471   18.786   7.5746 -3.143494 9.447979 
1 1 1   14   33   27 o   12.841   3.9513   0.8191   1.1973   0.9398   1.2465  -0.6185   4.3023   10.802   4.1291   14.881   6.7381 -4.078391 7.902645 
1 1 1   14   33   28 o   19.950   6.1291   2.8099   1.2991   2.7904   1.3034   5.7632   16.031   15.820   4.0903   24.081   11.556 -8.260894 12.25823 
1 1 1   14   33   29 o   27.861   7.8023   10.230   4.5189   10.230   4.5189  ?   ?    27.861   7.8023  ?   ?       ?      ? 
1 1 1   14   33   30 o   21.981   8.3444   6.5816   5.0618   6.5816   5.0618  ?   ?    21.981   8.3444  ?   ?       ?      ? 
1 1 1   14   33   31 o   16.753   4.9648  -1.0799   3.0197   7.6274   5.1304  -5.6954   3.7353   22.944   8.4695   10.563   5.1830 12.38146 9.929572 
1 1 1   14   33   32 f   15.500   4.8026   1.0976   2.8714   0.0000   4.2381   2.0290   3.9041   14.789   6.6927   16.211   6.8896 -1.421843 9.605145 
1 1 1   14   34    0 o   10.555   5.0523  -1.3932   4.2897  -1.3932   4.2897  -1.3932   4.2897   10.555   7.1451   10.555   7.1451 -0.000000 0.000000 
1 1 1   14   34    1 o   60.632   3.1070   38.002   3.7639   37.543   5.4247   38.429   5.2268   60.229   4.5034   61.035   4.2818 -0.8060799 6.214050 
1 1 1   14   34    2 o   85.005   2.7669   74.191   4.7023   76.377   6.6476   72.001   6.6525   86.292   3.8518   83.717   3.9732 2.575523 5.533774 
1 1 1   14   34    3 f   63.228   3.0418   41.275   3.8443   43.097   5.4623   39.486   5.4113   64.646   4.2248   61.810   4.3774 2.836079 6.083567 
1 1 1   14   34    4 f   31.869   5.0476   11.548   3.2609   15.395   4.5430   7.4588   4.6835   38.048   5.9702   25.690   8.1406 12.35746 10.09521 
1 1 1   14   34    5 o   22.138   5.2891   4.7807   3.0532   8.1683   4.2516   1.1733   4.3874   26.764   7.5917   17.513   7.3665 9.250225 10.57825 
1 1 1   14   34    6 o   72.503   3.7728   55.213   5.4620   51.617   7.4916   59.293   7.9802   69.979   5.3528   75.027   5.3182 -5.048187 7.545560 
1 1 1   14   34    7 o   61.795   3.8302   40.204   4.6705   41.449   7.2550   39.323   6.1035   62.351   5.8179   61.239   4.9833 1.111744 7.660374 
1 1 1   14   34    8 o   47.952   4.1884   24.554   3.9687   25.093   6.1192   24.163   5.2140   48.167   6.3521   47.738   5.4611 0.4290390 8.376890 
1 1 1   14   34    9 o   73.245   3.8222   56.928   5.5969   55.176   7.9174   58.678   7.9130   72.048   5.4945   74.441   5.3149 -2.393196 7.644496 
1 1 1   14   34   10 o   43.086   4.4156   20.211   3.7371   20.707   4.8997   19.522   5.7784   44.066   5.5595   42.106   6.8617 1.959667 8.831284 
1 1 1   14   34   11 o   54.229   3.5109   31.594   3.7226   36.883   5.1030   25.577   5.4425   59.533   4.2859   48.925   5.5621 10.60757 7.021783 
1 1 1   14   34   12 o   30.141   5.0526   10.299   3.0141   8.0569   4.0424   13.105   4.5230   26.339   7.3806   33.944   6.9024 -7.604843 10.10528 
1 1 1   14   34   13 o   27.791   5.2985   9.0998   3.0330   10.111   4.1050   7.8839   4.5010   29.651   7.0216   25.931   7.9369 3.720167 10.59708 
1 1 1   14   34   14 f   24.006   5.7082   6.8271   3.3342   8.3179   3.9257   2.9676   6.3165   26.796   7.1786   21.215   8.8770 5.580719 11.41643 
1 1 1   14   34   15 o   31.533   5.6183   11.860   3.5321   11.713   4.7631   12.040   5.2648   31.493   7.6313   31.573   8.2478 -0.7965660E-01 11.23665 
1 1 1   14   34   16 o   36.561   5.1162   15.345   3.5457   16.749   5.6400   14.428   4.5595   37.572   7.7694   35.551   6.6588 2.020462 10.23243 
1 1 1   14   34   17 o   34.695   4.9393   14.820   3.1934   17.345   4.0072   10.426   5.2865   40.342   4.9665   29.048   8.5395 11.29453 9.878679 
1 1 1   14   34   18 o   21.953   5.2941   5.3775   2.7755   4.6975   3.6888   6.2648   4.2137   20.693   7.2263   23.213   7.7388 -2.519648 10.58814 
1 1 1   14   34   19 o   72.705   3.3980   56.041   4.8244   57.734   7.7316   54.962   6.1738   73.128   5.2864   72.282   4.2706 0.8450699 6.795902 
1 1 1   14   34   20 o   35.595   5.5961   15.419   3.8364   15.778   5.9829   15.169   4.9996   35.414   8.5349   35.775   7.2404 -0.3610840 11.19229 
1 1 1   14   34   21 f   34.339   4.8883   14.074   3.2364   15.492   4.2558   12.130   4.9840   37.458   5.6808   31.221   7.9569 6.236744 9.776670 
1 1 1   14   34   22 o   15.683   4.6698   1.2301   2.4901   0.7333   3.3795   1.8203   3.6831   14.850   6.3635   16.517   6.8362 -1.667558 9.339549 
1 1 1   14   34   23 f   36.347   4.3082   14.408   3.0007   11.500   3.8166   19.115   4.8558   31.412   6.2971   41.283   5.8811 -9.870562 8.616353 
1 1 1   14   34   24 o   47.233   4.3386   25.575   3.6747   26.090   4.3885   24.368   6.7219   49.368   4.4447   45.098   7.4525 4.269882 8.677240 
1 1 1   14   34   25 o   13.545   4.2972  -0.1380   2.1435   0.1739   2.4508  -1.1527   4.4206   12.358   5.3594   14.732   6.7187 -2.373748 8.594457 
1 1 1   14   34   26 o   35.113   6.8642   18.943   3.6562   18.990   3.7489   18.033   16.549   41.796   4.4847   28.429   12.975 13.36715 13.72845 
1 1 1   14   34   27 o   23.995   6.9252   4.8189   2.3894   4.4008   2.4265   18.185   13.719   19.255   5.8144   28.734   12.571 -9.478693 13.85049 
1 1 1   14   34   28 o   17.815   5.8224   1.7883   1.3326   1.7800   1.3391   2.6229   13.493   13.001   4.3626   22.629   10.797 -9.627823 11.64477 
1 1 1   14   34   29 o   27.637   5.7421   11.263   3.7366   6.3366   5.5813   15.265   5.0302   21.468   8.5904   33.806   7.6218 -12.33735 11.48423 
1 1 1   14   34   30 o   20.192   5.4095   5.0627   3.2381   1.7593   4.8982   7.6268   4.3155   16.957   7.4643   23.426   7.8317 -6.469385 10.81903 
1 1 1   14   34   31 o   17.127   5.5889   0.7963   3.9600   0.9379   8.0532   0.7511   4.5477   18.581   8.6986   15.674   7.0197 2.907157 11.17776 
1 1 1   14   35    0 o   32.724   5.4644   12.842   4.3885   12.842   4.3885   12.842   4.3885   32.724   7.7278   32.724   7.7278 -0.000000 0.000000 
1 1 1   14   35    1 o   56.394   3.2922   33.199   3.7026   29.921   5.1333   36.753   5.3455   53.418   4.8049   59.371   4.5018 -5.953724 6.584309 
1 1 1   14   35    2 o   57.980   3.2580   35.178   3.7700   32.851   5.3533   37.468   5.3102   55.979   4.7815   59.981   4.4266 -4.002777 6.515944 
1 1 1   14   35    3 o   69.563   3.0147   50.306   4.1829   54.782   5.9478   45.926   5.8838   72.731   4.0889   66.394   4.4309 6.336357 6.029324 
1 1 1   14   35    4 o   22.244   5.4233   5.0790   3.0439   2.7366   4.2088   7.6477   4.4075   18.806   7.4822   25.682   7.8527 -6.876528 10.84656 
1 1 1   14   35    5 o   71.128   3.0275   52.919   4.2586   61.895   6.0379   44.034   6.0073   77.398   3.9006   64.857   4.6312 12.54181 6.054979 
1 1 1   14   35    6 o   31.169   5.1981   11.323   3.2014   12.854   4.4314   9.6518   4.6301   33.694   6.8142   28.644   7.8516 5.049765 10.39619 
1 1 1   14   35    7 o   67.404   3.7270   48.275   5.0242   48.782   7.1215   47.774   7.0891   67.769   5.2542   67.040   5.2872 0.7286072 7.453994 
1 1 1   14   35    8 o   50.731   4.6263   28.502   4.5763   21.680   6.4352   35.482   6.5092   43.957   7.3199   57.506   5.6596 -13.54912 9.252653 
1 1 1   14   35    9 o   21.483   5.0539   5.0692   2.7047   2.3259   4.2199   6.9820   3.5237   18.272   7.4037   24.694   6.8815 -6.422134 10.10790 
1 1 1   14   35   10 o   24.711   5.5731   6.7928   3.1670   4.7007   4.2476   9.4117   4.7524   21.264   7.7211   28.159   8.0388 -6.895185 11.14624 
1 1 1   14   35   11 f   55.943   3.5476   33.647   3.8904   39.631   5.3939   27.159   5.6164   61.582   4.3795   50.305   5.5823 11.27607 7.095246 
1 1 1   14   35   12 o   36.132   4.6861   15.127   3.2233   17.929   4.3327   11.655   4.8235   40.939   5.2917   31.324   7.7353 9.614519 9.372138 
1 1 1   14   35   13 o   60.183   3.2590   38.660   3.8723   42.385   5.2683   34.284   5.7108   63.682   4.1365   56.685   5.0373 6.996403 6.517993 
1 1 1   14   35   14 o   32.310   6.3207   11.784   4.0039   9.0851   4.8027   17.934   7.2501   27.338   8.1651   37.281   9.6507 -9.943272 12.64136 
1 1 1   14   35   15 o   76.310   3.2058   61.780   4.8045   63.559   6.2967   59.301   7.4330   78.046   4.0339   74.575   4.9836 3.471870 6.411654 
1 1 1   14   35   16 o   73.380   3.3014   56.648   4.7501   59.341   7.5574   54.889   6.1073   74.431   5.0768   72.329   4.2219 2.101860 6.602897 
1 1 1   14   35   17 o   20.908   5.3720   4.8158   2.9123   5.5676   3.6692   3.5358   4.7876   21.940   7.2215   19.876   7.9550 2.063850 10.74393 
1 1 1   14   35   18 o   50.758   3.4381   27.489   3.4626   26.408   4.5832   28.926   5.2853   49.782   4.6032   51.734   5.1082 -1.952225 6.876292 
1 1 1   14   35   19 o   19.117   5.2799   3.1173   2.7375   2.1466   3.2883   5.3088   4.9409   16.457   6.5902   21.777   8.2509 -5.320091 10.55974 
1 1 1   14   35   20 o   44.130   3.6676   21.719   3.1304   23.844   4.1016   18.754   4.8447   47.335   4.3325   40.925   5.9191 6.410343 7.335274 
1 1 1   14   35   21 o   13.635   4.5435  -3.2285   2.8532  -0.5878   5.2108  -4.3593   3.4099   16.405   7.4227   10.865   5.2420 5.539923 9.087086 
1 1 1   14   35   22 f   12.534   4.0067  -0.9279   2.1532  -0.3877   2.8430  -1.6547   3.2974   12.630   5.6077   12.437   5.7243 0.1939478 8.013342 
1 1 1   14   35   23 o   31.491   6.5673   14.010   3.8671   14.291   4.0923   11.670   11.820   35.638   5.7414   27.345   11.813 8.293575 13.13452 
1 1 1   14   35   24 o   16.074   5.2390   0.0098   3.0142   0.2897   3.2789  -1.5168   7.6569   13.998   6.1347   18.150   8.4942 -4.151926 10.47792 
1 1 1   14   35   25 o   35.312   5.9114   13.290   3.2867   11.143   3.5937   24.268   8.1269   30.546   6.0984   40.078   10.129 -9.532381 11.82277 
1 1 1   14   35   26 o   46.271   4.4536   25.169   4.1108   25.635   5.6682   24.652   5.9708   47.010   6.0287   45.530   6.5569 1.479996 8.907203 
1 1 1   14   35   27 o   35.543   3.9929   13.532   2.6566   11.615   3.1619   18.134   4.8986   32.191   4.9112   38.896   6.2971 -6.704441 7.985820 
1 1 1   14   35   28 o   17.640   4.4663   3.3223   1.4945   3.3058   1.5742   3.4724   4.7560   16.949   4.5482   18.331   7.6881 -1.381273 8.932675 
1 1 1   14   35   29 o   27.115   6.8445   9.9359   3.9050   17.600   9.0725   8.1932   4.3263   29.972   11.223   24.257   7.8380 5.715061 13.68899 
1 1 1   14   35   30 o   23.759   5.9878   9.4046   4.1032   1.8821   8.9699   11.395   4.6142   19.204   9.0270   28.313   7.8696 -9.109186 11.97569 
1 1 1   14   36    0 o   8.9542   4.4004  -2.4002   3.7062  -2.4002   3.7062  -2.4002   3.7062   8.9542   6.2232   8.9542   6.2232 -0.000000 0.000000 
1 1 1   14   36    1 o   35.524   4.5946   14.001   3.1888   15.413   4.5741   12.666   4.4478   37.706   6.0654   33.342   6.9031 4.363834 9.189198 
1 1 1   14   36    2 o   46.104   3.6757   22.494   3.3837   21.120   4.6333   24.066   4.9533   44.601   5.1942   47.606   5.2023 -3.005009 7.351449 
1 1 1   14   36    3 o   21.031   5.5034   4.3940   3.0377   5.1826   4.6999   3.8282   3.9810   22.188   8.1154   19.875   7.4359 2.312405 11.00687 
1 1 1   14   36    4 o   25.915   5.5013   7.8649   3.0771   8.0262   4.2248   7.6828   4.4906   26.212   7.6110   25.619   7.9454 0.5937786 11.00263 
1 1 1   14   36    5 o   56.837   3.6663   34.264   4.1461   33.783   5.5752   34.859   6.2017   56.552   4.9293   57.121   5.4286 -0.5698547 7.332630 
1 1 1   14   36    6 o   47.658   4.4924   24.901   4.2774   25.712   5.9947   24.061   6.1050   48.565   6.1718   46.750   6.5294 1.815372 8.984702 
1 1 1   14   36    7 o   50.038   4.6223   27.668   4.6212   28.931   6.5303   26.401   6.5405   51.306   6.3640   48.770   6.7054 2.536156 9.244655 
1 1 1   14   36    8 o   49.391   3.6320   26.007   3.5856   27.219   5.1615   24.876   4.9847   50.518   5.1086   48.263   5.1642 2.255611 7.264034 
1 1 1   14   36    9 o   43.700   4.3441   19.721   3.5847   28.731   6.0021   14.725   4.4693   51.335   5.8460   36.064   6.4271 15.27106 8.688125 
1 1 1   14   36   10 o   30.495   5.3164   10.129   3.4785   18.527   5.5022   4.5381   4.4895   40.015   7.1313   20.976   7.8868 19.03936 10.63277 
1 1 1   14   36   11 o   18.499   5.0403   2.3933   2.7730   5.5403   4.1774  -0.0857   3.7077   22.164   7.6948   14.834   6.5122 7.330025 10.08057 
1 1 1   14   36   12 o   28.643   5.4009   9.7150   3.2036   7.3371   4.3845   12.438   4.6922   24.825   7.8775   32.461   7.3908 -7.635963 10.80184 
1 1 1   14   36   13 o   79.391   3.5908   67.890   5.3453   68.716   6.5598   66.257   9.2216   81.080   4.0453   77.701   5.9340 3.378723 7.181695 
1 1 1   14   36   14 o   37.370   5.1588   16.855   3.7103   12.401   5.4995   20.576   5.0266   31.442   8.5298   43.298   5.8047 -11.85603 10.31758 
1 1 1   14   36   15 o   23.807   5.6469   6.8232   3.1798   7.3976   4.4656   6.2323   4.5289   24.643   7.9632   22.971   8.0084 1.672016 11.29373 
1 1 1   14   36   16 f   65.045   3.7126   46.065   4.8203   49.064   6.8122   43.057   6.8216   67.357   5.0568   62.733   5.4371 4.624863 7.425117 
1 1 1   14   36   17 o   46.889   3.5957   23.870   3.3681   23.815   4.6552   23.929   4.8792   46.923   4.9605   46.855   5.2067 0.6767273E-01 7.191360 
1 1 1   14   36   18 o   54.273   3.3943   32.434   3.5880   36.129   4.7802   27.665   5.4301   58.437   4.0900   50.109   5.4183 8.328129 6.788637 
1 1 1   14   36   19 o   22.634   5.5798   6.1790   3.3486   8.6812   4.3668   2.6072   5.2172   26.296   7.7710   18.973   8.0092 7.322573 11.15956 
1 1 1   14   36   20 o   66.521   5.5125   46.109   6.0669   40.425   6.7527   69.905   13.817   60.304   5.5989   72.739   9.4976 -12.43497 11.02507 
1 1 1   14   36   21 o   20.952   5.9688   4.3791   3.3927   3.9429   3.8624   5.8524   7.0985   19.152   7.2836   22.752   9.4581 -3.600086 11.93766 
1 1 1   14   36   22 o   49.327   6.6014   29.331   6.1483   17.950   7.4698   53.237   10.826   34.584   10.146   64.070   8.4486 -29.48562 13.20272 
1 1 1   14   36   23 o   38.003   4.1519   16.955   2.9427   17.480   3.7363   16.096   4.7757   39.862   4.6865   36.144   6.8548 3.717899 8.303741 
1 1 1   14   36   24 o   44.523   4.8198   26.130   3.5859   30.387   4.3969   17.676   6.1967   53.142   4.1369   35.904   8.7068 17.23858 9.639651 
1 1 1   14   36   25 o   25.887   4.5990   7.1700   2.4656   3.6833   3.0335   13.957   4.2324   17.930   6.5236   33.843   6.4843 -15.91282 9.198031 
1 1 1   14   36   26 o   11.847   3.9027  -1.5212   2.0811  -1.8389   2.5044  -0.8122   3.7408   10.234   4.8018   13.459   6.1537 -3.224796 7.805486 
1 1 1   14   36   27 o   16.661   4.5967   1.7162   2.0571   0.1847   2.3907   6.0838   4.0374   11.993   5.2472   21.328   7.5489 -9.335529 9.193463 
1 1 1   14   36   28 o   17.641   5.5069   2.3748   3.7296  -3.7229   8.3229   3.9069   4.1719   16.891   8.1584   18.392   7.3989 -1.501236 11.01372 
1 1 1   14   37    0 o   9.0398   4.4481  -2.6145   3.8708  -2.6145   3.8708  -2.6145   3.8708   9.0398   6.2906   9.0398   6.2906 -0.000000 0.000000 
1 1 1   14   37    1 o   44.628   4.0326   21.668   3.5938   20.660   5.1244   22.645   5.0415   43.485   5.8922   45.772   5.5071 -2.287266 8.065158 
1 1 1   14   37    2 o   45.175   3.7774   21.996   3.4059   23.143   4.7715   20.805   4.8632   46.501   5.1305   43.849   5.5454 2.652374 7.554723 
1 1 1   14   37    3 o   27.404   5.3209   8.9293   3.0418   10.677   4.3506   7.2581   4.2545   30.077   7.2967   24.731   7.7465 5.345930 10.64190 
1 1 1   14   37    4 o   31.578   5.5170   12.234   3.4896   13.946   4.6255   9.9722   5.3164   34.775   6.8958   28.381   8.6138 6.394487 11.03405 
1 1 1   14   37    5 o   31.557   5.9384   12.235   3.8168   11.420   5.3261   13.094   5.4723   30.428   8.4540   32.686   8.3419 -2.258266 11.87675 
1 1 1   14   37    6 o   18.169   5.0518   0.8649   3.1173   6.2913   4.5085  -4.1055   4.3149   23.327   8.0040   13.011   6.1661 10.31587 10.10366 
1 1 1   14   37    7 o   24.559   5.3549   7.0980   2.9416   8.6321   4.1528   5.5531   4.1672   26.946   7.4578   22.173   7.6866 4.773659 10.70990 
1 1 1   14   37    8 o   57.128   3.5397   35.123   4.0061   31.213   5.8171   38.649   5.5251   53.775   5.4088   60.480   4.5677 -6.704876 7.079423 
1 1 1   14   37    9 o   58.120   3.2860   35.675   3.8093   37.574   5.6428   34.085   5.1635   59.466   4.7446   56.774   4.5474 2.691910 6.571915 
1 1 1   14   37   10 o   78.177   3.0080   64.277   4.7026   65.525   6.7046   63.069   6.5976   78.929   4.2472   77.424   4.2607 1.505127 6.015973 
1 1 1   14   37   11 o   57.360   3.9235   35.698   4.3823   36.907   7.0725   34.944   5.5832   57.604   6.1389   57.116   4.8876 0.4877701 7.846966 
1 1 1   14   37   12 o   75.129   4.0171   62.083   6.0352   62.802   8.5091   61.355   8.5613   75.633   5.6253   74.624   5.7362 1.008736 8.034190 
1 1 1   14   37   13 o   18.569   5.1006   1.3621   2.7903   7.2522   4.8962  -1.4711   3.3958   24.271   8.3397   12.868   5.8748 11.40326 10.20119 
1 1 1   14   37   14 o   44.223   5.2586   22.422   4.4640   29.538   7.0980   17.766   5.7415   50.368   7.0462   38.079   7.8077 12.28887 10.51712 
1 1 1   14   37   15 o   31.181   7.2778   14.815   5.6589   17.525   6.8682   9.0860   9.9862   36.043   9.4225   26.320   11.094 9.722996 14.55559 
1 1 1   14   37   16 o   35.184   6.8540   18.334   4.8762   19.361   5.4167   13.943   11.199   40.969   6.6108   29.400   12.009 11.56922 13.70799 
1 1 1   14   37   17 o   34.741   7.2862   15.154   4.7360   12.931   5.3639   23.016   10.088   31.680   8.3478   37.801   11.944 -6.121637 14.57236 
1 1 1   14   37   18 o   26.571   7.2348   7.8722   3.9861   7.0121   4.2348   14.557   11.806   23.710   7.7582   29.432   12.214 -5.721809 14.46963 
1 1 1   14   37   19 o   20.757   5.5184   5.2774   3.1817   6.8357   3.3318 -10.8639   10.723   23.697   6.7201   17.816   8.7550 5.880924 11.03671 
1 1 1   14   37   20 o   17.373   4.9572   2.4558   2.7269   0.6815   3.7686   4.4057   3.9507   15.140   6.6064   19.607   7.3927 -4.466519 9.914494 
1 1 1   14   37   21 o   17.502   4.6012   2.2841   2.4960  -1.6072   3.4869   6.3735   3.5746   12.617   5.8377   22.387   7.1137 -9.770085 9.202355 
1 1 1   14   37   22 o   38.804   3.8764   17.145   2.9785   17.856   4.0152   16.275   4.4413   40.081   5.0089   37.527   5.9174 2.553242 7.752738 
1 1 1   14   37   23 o   21.237   6.2199   4.7722   3.7380   7.9496   7.9364   3.8664   4.2374   23.623   9.9207   18.850   7.5051 4.773020 12.43974 
1 1 1   14   37   24 f   22.643   5.4975   6.9165   2.9743   8.2018   4.6473   6.0248   3.8709   24.000   8.1272   21.285   7.4055 2.714638 10.99510 
1 1 1   14   37   25 o   30.608   5.3315   12.262   3.1474   11.378   3.9308   13.841   5.2542   29.918   6.7321   31.297   8.2690 -1.378731 10.66294 
1 1 1   14   37   26 o   40.518   4.2842   19.619   3.4665   18.403   4.7586   20.993   5.0600   39.166   6.0748   41.869   6.0426 -2.702404 8.568349 
1 1 1   14   37   27 o   22.756   5.5132   7.6378   3.4972   2.3854   5.5634   11.069   4.4966   17.585   7.8227   27.927   7.7708 -10.34211 11.02633 
1 1 1   14   38    0 o   37.768   4.8107   16.250   4.6703   16.250   4.6703   16.250   4.6703   37.768   6.8033   37.768   6.8033 -0.000000 0.000000 
1 1 1   14   38    1 o   17.394   5.0391   1.9839   2.8165   0.9812   3.9492   3.0218   4.0179   16.207   6.9099   18.581   7.3363 -2.373423 10.07811 
1 1 1   14   38    2 o   15.558   4.8371  -0.5888   3.0030  -3.0081   4.1820   1.9868   4.3150   13.367   6.2596   17.750   7.3761 -4.382557 9.674142 
1 1 1   14   38    3 o   31.446   5.5506   12.256   3.4868   13.560   4.5739   10.446   5.3875   34.094   6.9487   28.798   8.6574 5.295893 11.10112 
1 1 1   14   38    4 o   57.234   3.7430   35.116   4.2630   40.224   6.3562   30.940   5.7473   61.054   5.2054   53.413   5.3800 7.640659 7.486076 
1 1 1   14   38    5 o   39.952   4.3782   17.787   3.4852   17.935   4.7503   17.614   5.1290   40.326   5.8899   39.578   6.4796 0.7484665 8.756497 
1 1 1   14   38    6 o   19.382   5.6368   3.0124   3.3657   2.5158   5.9854   3.2421   4.0702   19.954   8.5071   18.810   7.3975 1.143953 11.27363 
1 1 1   14   38    7 o   17.613   5.3342   0.9838   3.2740   3.4097   5.3596  -0.4604   4.1353   20.141   8.2806   15.086   6.7266 5.055636 10.66847 
1 1 1   14   38    8 o   22.397   6.3414   5.0244   4.3560   3.1123   5.9466   7.2385   6.3990   20.325   8.5640   24.468   9.3547 -4.142889 12.68273 
1 1 1   14   38    9 o   63.011   4.5508   44.999   5.7323   44.917   7.9899   45.085   8.2288   63.068   6.3343   62.954   6.5356 0.1148148 9.101542 
1 1 1   14   38   10 o   31.274   6.7663   13.306   4.6566   14.921   6.6197   11.724   6.5516   33.233   9.4876   29.314   9.6497 3.919744 13.53265 
1 1 1   14   38   11 o   20.802   5.8221   2.8459   4.2388   8.7285   5.6031  -5.0256   6.4815   25.914   8.9198   15.689   7.4848 10.22564 11.64413 
1 1 1   14   38   12 o   57.953   6.9001   0.0000   0.0000  ?   ?    39.151   7.9976  ?   ?    57.953   6.9001      ?      ? 
1 1 1   14   38   13 f   69.769   4.1821   54.631   5.8331   52.529   8.1523   56.835   8.3497   68.329   5.9655   71.209   5.8627 -2.880577 8.364132 
1 1 1   14   38   14 f   42.401   6.6706   25.527   4.8727   26.817   5.5320   21.064   10.292   49.117   5.6315   35.686   12.094 13.43092 13.34122 
1 1 1   14   38   15 o   37.311   4.7630   15.434   3.3796   9.8837   4.3147   24.246   5.4365   28.161   7.5175   46.460   5.8507 -18.29843 9.525929 
1 1 1   14   38   16 o   20.318   5.4319   4.7109   3.0514   5.6827   3.6902   2.6096   5.4262   21.648   7.2421   18.989   8.0978 2.658962 10.86381 
1 1 1   14   38   17 f   20.716   5.6288   4.7108   3.4353   2.0685   4.9235   7.2175   4.7956   17.884   7.6729   23.549   8.2379 -5.664762 11.25769 
1 1 1   14   38   18 o   56.285   3.7150   34.695   4.0562   32.203   5.0843   39.057   6.7273   54.187   4.6914   58.382   5.7615 -4.194637 7.429950 
1 1 1   14   38   19 o   13.350   4.3006  -1.0442   2.4632  -1.9709   3.1520   0.4095   3.9478   11.678   5.4595   15.022   6.6465 -3.343935 8.601259 
1 1 1   14   38   20 o   21.845   5.4057   5.9432   2.9781   7.8292   4.2913   4.1910   4.1362   24.383   7.7990   19.308   7.4873 5.074139 10.81134 
1 1 1   14   38   21 f   26.840   5.3248   9.3765   3.1075   13.008   4.5628   6.2349   4.2439   31.833   7.3159   21.848   7.7389 9.984753 10.64955 
1 1 1   14   38   22 o   17.490   4.9222   3.1785   2.6668   4.6467   3.6253   1.4472   3.9368   19.290   7.1199   15.690   6.7984 3.600080 9.844354 
1 1 1   14   38   23 o   17.557   4.9505   2.9157   2.6135   5.2998   4.1455   1.3432   3.3669   20.223   7.5835   14.892   6.3656 5.331298 9.901055 
1 1 1   14   38   24 o   21.246   5.4551   5.7738   2.9529   7.9069   4.7364   4.4176   3.7767   23.506   8.1903   18.986   7.2076 4.520481 10.91016 
1 1 1   14   38   25 o   24.799   5.0792   8.1897   2.6526   6.9147   3.4962   9.9193   4.0719   22.670   7.0066   26.927   7.3552 -4.256172 10.15836 
1 1 1   14   39    0 o   14.932   7.4278  -5.5733   11.396  -5.5733   11.396  -5.5733   11.396   14.932   10.504   14.932   10.504 -0.000000 0.000000 
1 1 1   14   39    1 o   23.935   7.5130   4.8732   6.8743   6.8090   7.7986  -1.8718   14.557   24.355   9.9968   23.514   11.218 0.8408699 15.02598 
1 1 1   14   39    2 o   44.591   6.2463   25.424   5.4415   29.666   7.6325   21.039   7.7600   49.861   7.6537   39.320   9.8735 10.54111 12.49262 
1 1 1   14   39    3 o   33.543   8.0319   16.778   6.1575   18.708   11.161   15.933   7.3826   33.422   12.461   33.664   10.137 -0.2422218 16.06375 
1 1 1   14   39    4 o   21.799   6.6141   3.8494   5.0587   3.3746   6.4408   4.6137   8.1727   20.781   8.8412   22.817   9.8396 -2.035883 13.22822 
1 1 1   14   39    5 o   24.548   5.9716   5.7289   3.4457   2.6987   4.0866   13.181   6.4087   17.998   7.2887   31.097   9.4612 -13.09894 11.94321 
1 1 1   14   39    6 o   43.214   5.3917   22.864   4.2819   23.744   5.3441   21.287   7.1564   46.140   5.7912   40.288   9.0963 5.852219 10.78337 
1 1 1   14   39    7 o   17.384   5.6937  -0.6351   3.6841  -0.6273   4.0604  -0.6719   8.7630   14.684   6.6029   20.083   9.2777 -5.399405 11.38742 
1 1 1   14   39    8 o   23.001   5.2836   6.3267   3.1680   9.8618   4.1940   1.6295   4.8344   28.312   7.3452   17.690   7.5968 10.62254 10.56711 
1 1 1   14   39    9 o   44.642   4.2042   22.295   3.7373   21.252   5.0163   23.597   5.6029   43.636   5.7480   45.648   6.1370 -2.012882 8.408455 
1 1 1   14   39   10 o   39.197   4.8975   18.196   3.7108   19.009   5.0014   17.200   5.5348   40.998   6.0996   37.397   7.6640 3.600338 9.794965 
1 1 1   14   39   11 o   61.629   5.0735   41.468   6.2535   41.468   6.2535  ?   ?    61.629   5.0735  ?   ?       ?      ? 
1 1 1   14   39   12 o   40.884   5.1185   20.134   4.0690   22.437   5.7570   17.836   5.7518   44.026   6.5382   37.742   7.8772 6.283882 10.23708 
1 1 1   14   39   13 o   49.741   3.8746   27.587   3.8526   28.681   5.5442   26.565   5.3575   50.706   5.4670   48.776   5.4919 1.930099 7.749126 
1 1 1   14   39   14 o   41.514   5.7598   21.042   4.4470   26.904   7.6108   18.004   5.4798   45.040   8.7616   37.988   7.4790 7.052113 11.51961 
1 1 1   14   39   15 o   39.085   6.0706   20.614   4.5649   19.719   7.4974   21.142   5.7545   36.305   10.009   41.866   6.8727 -5.560844 12.14115 
1 1 1   14   39   16 o   29.852   5.3913   11.777   3.2873   9.3749   4.7073   14.064   4.5927   26.221   8.1353   33.484   7.0767 -7.262156 10.78255 
1 1 1   14   39   17 o   27.123   6.1286   10.126   3.8090   13.047   5.6866   7.7490   5.1298   30.416   8.8296   23.831   8.5016 6.585526 12.25720 
1 1 1   14   39   18 o   91.531   4.1369   97.975   6.6218   91.853   12.467  100.380   7.8153   86.329   7.2207   96.733   4.0396 -10.40320 8.273884 
1 1 1   14   39   19 o   28.042   5.2876   10.443   3.0269   11.079   4.2649   9.7974   4.2967   29.088   7.3291   26.996   7.6236 2.091616 10.57524 
1 1 1   14   39   20 o   17.677   4.9551   3.4431   2.5916   3.1996   3.4970   3.7398   3.8599   17.229   6.8311   18.125   7.1797 -0.8952026 9.910225 
1 1 1   14   39   21 o   25.415   5.0720   8.5570   2.6878   8.4848   3.7108   8.6366   3.8984   25.411   7.0555   25.420   7.2885 -0.9180069E-02 10.14406 
1 1 1   14   39   22 o   16.914   4.6682   2.9589   2.3570   4.3264   3.2744   1.4885   3.3954   18.753   6.7821   15.075   6.4166 3.677817 9.336429 
1 1 1   14   39   23 o   14.302   4.4511   0.7085   2.4790   0.0764   3.4775   1.3616   3.5348   13.648   6.1247   14.956   6.4606 -1.308319 8.902283 
1 1 1   14   40    0 o   23.289   6.9700   8.6274   4.6178   8.6274   4.6178   8.6274   4.6178   23.289   9.8570   23.289   9.8570 -0.000000 0.000000 
1 1 1   14   40    1 o   67.809   4.2472   52.181   5.5718   49.855   8.9043   53.678   7.1430   65.483   6.7989   70.135   5.0923 -4.652283 8.494486 
1 1 1   14   40    2 o   31.254   5.7672   13.126   3.9343   7.3857   5.9523   17.580   5.2429   24.191   9.0840   38.318   7.1079 -14.12697 11.53435 
1 1 1   14   40    3 o   20.910   5.5733   4.8898   3.1997   5.7284   4.4736   4.0116   4.5782   21.956   7.9286   19.864   7.8349 2.091385 11.14670 
1 1 1   14   40    4 o   44.432   4.5749   22.722   4.0470   20.779   5.7665   24.608   5.6811   42.228   6.8277   46.635   6.0911 -4.406322 9.149808 
1 1 1   14   40    5 o   23.937   5.8452   7.2259   3.4139   7.6969   4.7369   6.7169   4.9247   24.603   8.2052   23.271   8.3271 1.332512 11.69041 
1 1 1   14   40    6 o   24.440   5.7273   7.4971   3.2449   8.4858   4.9039   6.7272   4.3278   25.611   8.3486   23.269   7.8429 2.341415 11.45468 
1 1 1   14   40    7 f   33.335   5.5238   13.890   3.5772   14.679   5.5917   13.344   4.6543   33.655   8.3393   33.016   7.2460 0.6387291 11.04756 
1 1 1   14   40    8 o   19.523   5.3841   3.9597   3.0760   2.6928   4.4702   5.0991   4.2393   18.177   7.5278   20.869   7.6999 -2.692268 10.76826 
1 1 1   14   40    9 o   29.628   5.7135   11.189   3.4575   13.623   5.3535   9.4481   4.5287   32.239   8.2645   27.017   7.8914 5.221561 11.42702 
1 1 1   14   40   10 o   47.986   5.7285   29.342   5.3713   29.126   7.7829   29.538   7.4223   47.110   8.5777   48.862   7.5952 -1.751987 11.45702 
1 1 1   14   40   11 o   23.279   5.9406   7.1797   3.5280   6.9647   5.5092   7.3291   4.5935   22.979   8.7106   23.578   8.0800 -0.5995579 11.88112 
1 1 1   14   40   12 o   15.665   4.9854  -0.1120   3.3098   1.1713   4.6245  -1.4598   4.7393   16.571   7.2738   14.759   6.8198 1.812309 9.970843 
1 1 1   14   40   13 o   21.238   5.7444   5.6508   3.4049   6.3817   4.9365   4.9875   4.7026   22.087   8.2769   20.390   7.9677 1.697563 11.48876 
1 1 1   14   40   14 o   60.864   3.4379   40.973   4.1798   42.499   5.8621   39.395   5.9614   62.193   4.7129   59.536   5.0066 2.657135 6.875840 
1 1 1   14   40   15 o   45.851   5.0993   27.526   4.1363   19.042   6.5709   33.095   5.3235   36.986   8.9638   54.717   4.8645 -17.73103 10.19868 
1 1 1   14   40   16 o   23.635   6.0653   7.2785   3.6344   11.066   5.9998   5.0829   4.5679   27.006   9.2344   20.263   7.8661 6.742903 12.13056 
1 1 1   14   40   17 o   23.145   5.4060   6.2706   2.9596   3.2793   3.6675   11.855   5.0111   17.464   6.9731   28.826   8.2630 -11.36154 10.81208 
1 1 1   14   40   18 o   14.416   4.5373   0.3636   2.6374   0.0065   3.7853   0.7004   3.6767   14.178   6.3754   14.653   6.4576 -0.4748831 9.074533 
1 1 1   14   40   19 o   42.743   4.3496   21.719   3.6959   24.110   5.6167   19.893   4.9082   44.630   6.2925   40.856   6.0067 3.774364 8.699212 
1 1 1   14   40   20 o   25.906   5.0755   9.1880   2.8448   11.437   3.8624   6.5209   4.2059   30.035   6.6086   21.777   7.7051 8.258261 10.15096 
1 1 1   14   40   21 o   22.225   5.1075   6.8235   2.7272   8.8117   3.7633   4.6245   3.9578   25.487   7.1145   18.964   7.3302 6.523455 10.21507 
1 1 1   14   41    0 f   59.324   3.5259   37.688   5.8357   37.688   5.8357   37.688   5.8357   59.324   4.9864   59.324   4.9864 -0.000000 0.000000 
1 1 1   14   41    1 o   23.989   5.7839   7.1797   3.3862   10.352   5.1810   4.8143   4.4740   27.592   8.5297   20.387   7.8140 7.205332 11.56783 
1 1 1   14   41    2 o   36.479   4.8256   16.211   3.3900   20.992   4.8381   11.599   4.7515   43.081   5.6152   29.876   7.8496 13.20440 9.651220 
1 1 1   14   41    3 o   25.892   5.7102   9.0988   3.3939   6.7285   5.2666   10.782   4.4383   22.800   8.5481   28.983   7.5734 -6.183378 11.42045 
1 1 1   14   41    4 o   15.535   4.7704   0.5425   2.5031   2.9283   4.6984  -0.4031   2.9579   18.375   7.6702   12.695   5.6740 5.680512 9.540772 
1 1 1   14   41    5 o   39.392   4.3522   18.043   3.4253   19.063   4.9753   17.124   4.7228   40.454   6.1494   38.331   6.1606 2.122356 8.704458 
1 1 1   14   41    6 o   55.706   3.4681   34.242   3.8566   36.442   5.6696   32.346   5.2613   57.321   4.9455   54.091   4.8634 3.229595 6.936128 
1 1 1   14   41    7 o   18.512   4.9074   2.4133   2.9091   7.6049   4.1672  -2.5215   4.0629   24.019   7.6857   13.004   6.1041 11.01480 9.814826 
1 1 1   14   41    8 o   19.439   5.2257   4.0462   3.0526   0.7141   4.5202   6.8400   4.1390   16.030   7.0996   22.849   7.6699 -6.819567 10.45141 
1 1 1   14   41    9 o   37.838   5.7169   18.545   3.9803   18.177   4.7887   19.367   7.1590   39.471   6.0662   36.205   9.6918 3.266167 11.43371 
1 1 1   14   41   10 o   20.095   5.5994   4.6359   3.3282   4.0950   4.8127   5.1317   4.6076   19.558   7.9141   20.632   7.9235 -1.074062 11.19885 
1 1 1   14   41   11 o   38.291   5.1053   18.274   3.7588   18.833   4.9461   17.510   5.7831   40.153   6.1591   36.430   8.1437 3.722603 10.21053 
1 1 1   14   41   12 o   26.500   5.6033   9.5750   3.2503   10.951   4.4732   8.0362   4.7309   28.805   7.6385   24.195   8.2000 4.609985 11.20650 
1 1 1   14   41   13 o   48.848   3.8689   27.534   3.7326   22.772   5.1964   32.610   5.3651   43.930   5.9144   53.766   4.9893 -9.835903 7.737803 
1 1 1   14   41   14 o   30.802   5.2381   12.499   3.2010   10.334   4.3346   15.095   4.7474   27.527   7.6196   34.077   7.1896 -6.549696 10.47617 
1 1 1   14   41   15 o   34.181   5.0778   15.276   3.4191   17.688   4.7285   12.632   4.9499   38.316   6.1704   30.046   8.0661 8.269634 10.15556 
1 1 1   14   41   16 o   30.587   5.5014   15.407   3.8630   18.323   4.4169   5.9185   7.9672   39.662   5.5682   21.512   9.4898 18.14955 11.00273 
1 1 1   14   41   17 o   21.973   5.8879   6.5190   3.4868   8.6726   5.6109   5.1641   4.4506   23.922   8.8519   20.025   7.7663 3.897100 11.77588 
1 1 1   14   41   18 o   33.839   4.5403   20.365   4.2687  -6.3491   8.0904   30.671   5.0251   15.710   7.6866   51.968   4.8347 -36.25882 9.080647 
1 1 1   14   42    0 o   24.740   7.4924   10.278   5.3231   10.278   5.3231   10.278   5.3231   24.740   10.596   24.740   10.596 -0.000000 0.000000 
1 1 1   14   42    1 o   51.507   3.8924   29.653   3.8969   39.640   5.8328   21.602   5.2372   59.910   4.8680   43.105   6.0750 16.80499 7.784768 
1 1 1   14   42    2 o   25.197   5.4876   8.4921   3.2518   5.1502   4.8235   11.277   4.4028   20.738   8.0765   29.656   7.4313 -8.917931 10.97512 
1 1 1   14   42    3 o   58.083   3.4777   37.260   4.0264   38.159   5.9639   36.508   5.4582   58.520   5.0956   57.646   4.7342 0.8742332 6.955420 
1 1 1   14   42    4 o   42.064   4.4370   21.100   3.5670   17.886   5.2000   23.956   4.9022   37.977   7.1093   46.151   5.3110 -8.174038 8.874073 
1 1 1   14   42    5 o   25.487   5.9932   8.8932   3.5147   9.5290   5.6656   8.4955   4.4812   25.791   8.9605   25.182   7.9612 0.6092567 11.98632 
1 1 1   14   42    6 o   40.819   5.3157   22.041   4.0401   16.639   6.2994   25.816   5.2656   34.097   9.0749   47.540   5.5381 -13.44252 10.63131 
1 1 1   14   42    7 o   14.769   4.7117  -0.2751   2.9687   0.6466   4.2908  -1.1214   4.1117   15.583   6.9076   13.954   6.4098 1.629248 9.423445 
1 1 1   14   42    8 o   54.691   3.5455   33.757   3.8618   30.203   5.4022   37.471   5.5226   51.446   5.2504   57.936   4.7660 -6.490238 7.090950 
1 1 1   14   42    9 o   34.328   7.0500   19.033   4.9696   18.598   5.8658   20.137   9.3545   36.715   8.1977   31.941   11.472 4.773842 14.09998 
1 1 1   14   42   10 o   32.685   5.0384   14.211   3.3072   9.7945   4.7806   18.265   4.5799   26.085   8.2197   39.284   5.8293 -13.19896 10.07690 
1 1 1   14   42   11 o   29.248   5.5883   12.017   3.4526   9.0646   4.9241   14.872   4.8422   24.931   8.3657   33.565   7.4115 -8.633862 11.17662 
1 1 1   14   42   12 o   40.418   5.5026   20.742   3.9718   19.323   4.7072   24.248   7.4000   40.463   5.8168   40.373   9.3423 0.8926392E-01 11.00517 
1 1 1   14   42   13 o   47.906   3.8083   26.571   3.6245   27.434   4.9271   25.553   5.3506   49.191   5.0082   46.621   5.7384 2.569706 7.616538 
1 1 1   14   42   14 o   21.694   5.3419   6.1556   2.8523   4.5403   3.7608   8.3430   4.3765   19.082   7.2076   24.307   7.8862 -5.225166 10.68372 
1 1 1   14   42   15 o   19.264   5.0013   3.4512   3.2587  -4.3474   5.0086   9.1754   4.2911   13.110   6.3317   25.419   7.7435 -12.30879 10.00262 
1 1 1   14   43    0 o   29.257   6.4469   12.181   4.6627   12.181   4.6627   12.181   4.6627   29.257   9.1173   29.257   9.1173 -0.000000 0.000000 
1 1 1   14   43    1 o   64.677   3.8318   48.944   4.8757   54.378   6.6613   42.673   7.1558   69.558   4.7883   59.796   5.9836 9.762634 7.663583 
1 1 1   14   43    2 o   28.802   6.5118   13.988   4.3159   10.705   10.795   14.612   4.7086   24.175   10.821   33.430   7.2465 -9.254978 13.02366 
1 1 1   14   43    3 o   17.508   5.1863   1.9250   3.0743   6.0991   5.0022  -0.6088   3.8973   21.162   8.2282   13.853   6.3156 7.308604 10.37254 
1 1 1   14   43    4 o   24.105   5.5812   7.7946   3.2042   11.377   4.8695   5.0589   4.2552   28.314   8.1549   19.896   7.6221 8.418552 11.16239 
1 1 1   14   43    5 o   29.156   5.2987   11.346   3.2907   16.508   4.8597   6.9741   4.4719   35.918   7.0153   22.394   7.9429 13.52356 10.59735 
1 1 1   14   43    6 o   25.992   5.5170   9.2604   3.2462   12.758   4.7269   6.1383   4.4659   30.673   7.7083   21.311   7.8949 9.362658 11.03390 
1 1 1   14   43    7 o   32.992   6.0961   15.660   4.0556   16.026   6.0501   15.362   5.4653   32.882   8.9583   33.101   8.2704 -0.2190552 12.19221 
1 1 1   14   43    8 o   22.457   6.1925   7.3431   4.0683   8.2367   5.2339   5.9792   6.4663   23.681   8.5735   21.233   8.9377 2.447796 12.38500 
1 1 1   14   43    9 o   23.433   5.7399   7.7107   3.2738   9.1947   4.9536   6.5599   4.3623   25.037   8.3908   21.828   7.8346 3.209280 11.47986 
1 1 1   14   43   10 o   28.117   5.3975   10.990   3.2040   8.3286   4.5308   13.653   4.5315   24.062   8.0247   32.172   7.2206 -8.110073 10.79504 
1 1 1   14   43   11 o   23.402   5.7905   7.8614   3.4328   10.920   5.0867   5.3031   4.6519   26.870   8.4806   19.934   7.8866 6.935791 11.58102 
1 1 1   14   44    0 o   15.070   6.2110   4.1218   4.3007   4.1218   4.3007   4.1218   4.3007   15.070   8.7837   15.070   8.7837 -0.000000 0.000000 
1 1 1   14   44    1 o   32.740   4.9544   13.990   3.2308   17.834   4.6423   10.380   4.4991   38.397   6.0452   27.083   7.8511 11.31430 9.908760 
1 1 1   14   44    2 o   15.411   4.7723   1.2825   2.8004   1.1506   4.0880   1.3991   3.8441   15.436   6.8049   15.385   6.6928 0.5031681E-01 9.544680 
1 1 1   14   44    3 o   54.947   3.9163   35.567   4.2593   29.997   5.9283   41.510   6.1235   49.866   5.9442   60.029   5.1004 -10.16328 7.832529 
1 1 1   14   44    4 o   36.798   5.1166   18.172   3.6530   21.920   5.0598   14.091   5.2795   42.570   5.9429   31.027   8.3308 11.54333 10.23327 
1 1 1   14   44    5 o   24.536   6.3895   7.7670   3.9636   16.967   7.3319   3.9681   4.7114   30.634   10.208   18.437   7.6874 12.19722 12.77904 
1 1 1   15    0    0 o  195.122   4.6441  382.579   25.567  382.579   25.567  382.579   25.567  195.122   6.5677  195.122   6.5677 -0.000000 0.000000 
1 1 1   15    0    1 o   26.253   3.9275   7.7559   2.5647   7.7559   2.5647   7.7559   2.5647   26.253   5.5544   26.253   5.5544 -0.000000 0.000000 
1 1 1   15    0    2 o   78.406   2.6083   61.939   5.7570   61.939   5.7570   61.939   5.7570   78.406   3.6888   78.406   3.6888 -0.000000 0.000000 
1 1 1   15    0    3 o  122.700   2.2254  150.952   7.7118  150.952   7.7118  150.952   7.7118  122.700   3.1471  122.700   3.1471 -0.000000 0.000000 
1 1 1   15    0    4 f  458.226   4.7735  2107.62   61.838  2107.62   61.838  2107.62   61.838  458.226   6.7508  458.226   6.7508 -0.000000 0.000000 
1 1 1   15    0    5 o   84.517   2.0999   71.738   5.0062   71.738   5.0062   71.738   5.0062   84.517   2.9697   84.517   2.9697 -0.000000 0.000000 
1 1 1   15    0    6 o  163.082   2.1185  266.387   9.7644  266.387   9.7644  266.387   9.7644  163.082   2.9960  163.082   2.9960 -0.000000 0.000000 
1 1 1   15    0    7 o   85.180   1.8204   72.788   4.3770   72.788   4.3770   72.788   4.3770   85.180   2.5744   85.180   2.5744 -0.000000 0.000000 
1 1 1   15    0    8 o   46.306   1.9586   21.683   2.5461   21.683   2.5461   21.683   2.5461   46.306   2.7698   46.306   2.7698 -0.000000 0.000000 
1 1 1   15    0    9 o  155.005   2.1080  240.678   9.2341  240.678   9.2341  240.678   9.2341  155.005   2.9811  155.005   2.9811 -0.000000 0.000000 
1 1 1   15    0   10 o   59.517   1.9759   35.676   3.3105   35.676   3.3105   35.676   3.3105   59.517   2.7943   59.517   2.7943 -0.000000 0.000000 
1 1 1   15    0   11 o  259.993   2.7219  677.145   20.006  677.145   20.006  677.145   20.006  259.993   3.8493  259.993   3.8493 -0.000000 0.000000 
1 1 1   15    0   12 o  175.216   2.2172  307.535   10.980  307.535   10.980  307.535   10.980  175.216   3.1356  175.216   3.1356 -0.000000 0.000000 
1 1 1   15    0   13 o  137.253   2.3433  188.878   9.0850  188.878   9.0850  188.878   9.0850  137.253   3.3139  137.253   3.3139 -0.000000 0.000000 
1 1 1   15    0   14 o   28.862   3.2354   8.8129   2.4819   8.8129   2.4819   8.8129   2.4819   28.862   4.5756   28.862   4.5756 -0.000000 0.000000 
1 1 1   15    0   15 o   75.922   2.2228   57.986   4.7556   57.986   4.7556   57.986   4.7556   75.922   3.1436   75.922   3.1436 -0.000000 0.000000 
1 1 1   15    0   16 o   33.310   2.8282   11.584   2.6005   11.584   2.6005   11.584   2.6005   33.310   3.9997   33.310   3.9997 -0.000000 0.000000 
1 1 1   15    0   17 o  146.070   2.3981  213.937   9.8958  213.937   9.8958  213.937   9.8958  146.070   3.3914  146.070   3.3914 -0.000000 0.000000 
1 1 1   15    0   18 o  136.889   2.3587  187.942   9.1203  187.942   9.1203  187.942   9.1203  136.889   3.3357  136.889   3.3357 -0.000000 0.000000 
1 1 1   15    0   19 o   81.092   2.2336   66.139   5.1061   66.139   5.1061   66.139   5.1061   81.092   3.1588   81.092   3.1588 -0.000000 0.000000 
1 1 1   15    0   20 o   26.477   3.6611   7.7620   2.4468   7.7620   2.4468   7.7620   2.4468   26.477   5.1775   26.477   5.1775 -0.000000 0.000000 
1 1 1   15    0   21 o   19.390   4.5492   4.8364   2.2124   4.8364   2.2124   4.8364   2.2124   19.390   6.4336   19.390   6.4336 -0.000000 0.000000 
1 1 1   15    0   22 o  119.079   2.2883  142.361   7.6947  142.361   7.6947  142.361   7.6947  119.079   3.2362  119.079   3.2362 -0.000000 0.000000 
1 1 1   15    0   23 o  112.973   2.8056  128.488   8.9408  128.488   8.9408  128.488   8.9408  112.973   3.9678  112.973   3.9678 -0.000000 0.000000 
1 1 1   15    0   24 o   43.797   3.8131   20.158   4.6057   20.158   4.6057   20.158   4.6057   43.797   5.3926   43.797   5.3926 -0.000000 0.000000 
1 1 1   15    0   25 o   15.478   4.8181   3.4773   2.1941   3.4773   2.1941   3.4773   2.1941   15.478   6.8138   15.478   6.8138 -0.000000 0.000000 
1 1 1   15    0   26 o   36.365   3.0118   13.828   3.0260   13.828   3.0260   13.828   3.0260   36.365   4.2594   36.365   4.2594 -0.000000 0.000000 
1 1 1   15    0   27 o   49.552   2.7264   25.113   3.7756   25.113   3.7756   25.113   3.7756   49.552   3.8557   49.552   3.8557 -0.000000 0.000000 
1 1 1   15    0   28 o   27.793   3.4876   8.4105   2.5005   8.4105   2.5005   8.4105   2.5005   27.793   4.9322   27.793   4.9322 -0.000000 0.000000 
1 1 1   15    0   29 o   50.253   4.2851   26.681   5.9433   26.681   5.9433   26.681   5.9433   50.253   6.0601   50.253   6.0601 -0.000000 0.000000 
1 1 1   15    0   30 o  118.885   4.0509  144.288   13.554  144.288   13.554  144.288   13.554  118.885   5.7288  118.885   5.7288 -0.000000 0.000000 
1 1 1   15    0   31 o   38.933   5.0889   16.828   5.0622   16.828   5.0622   16.828   5.0622   38.933   7.1968   38.933   7.1968 -0.000000 0.000000 
1 1 1   15    0   32 o   11.192   5.0056   0.7541   3.3115   0.7541   3.3115   0.7541   3.3115   11.192   7.0790   11.192   7.0790 -0.000000 0.000000 
1 1 1   15    0   33 o   33.024   5.8071   13.067   4.6886   13.067   4.6886   13.067   4.6886   33.024   8.2125   33.024   8.2125 -0.000000 0.000000 
1 1 1   15    0   34 o   66.414   2.6930   44.965   5.0239   44.965   5.0239   44.965   5.0239   66.414   3.8084   66.414   3.8084 -0.000000 0.000000 
1 1 1   15    0   35 o   15.084   4.8675   3.4042   2.2414   3.4042   2.2414   3.4042   2.2414   15.084   6.8837   15.084   6.8837 -0.000000 0.000000 
1 1 1   15    0   36 f   21.591   4.9800   6.0869   2.6833   6.0869   2.6833   6.0869   2.6833   21.591   7.0428   21.591   7.0428 -0.000000 0.000000 
1 1 1   15    0   37 o   66.608   3.6289   46.202   6.7565   46.202   6.7565   46.202   6.7565   66.608   5.1320   66.608   5.1320 -0.000000 0.000000 
1 1 1   15    0   38 o   31.664   3.1400   10.541   2.7421   10.541   2.7421   10.541   2.7421   31.664   4.4407   31.664   4.4407 -0.000000 0.000000 
1 1 1   15    0   39 o   8.0721   3.5574   0.5456   1.6010   0.5456   1.6010   0.5456   1.6010   8.0721   5.0309   8.0721   5.0309 -0.000000 0.000000 
1 1 1   15    0   40 o   9.6066   3.8641   1.3072   1.6116   1.3072   1.6116   1.3072   1.6116   9.6066   5.4647   9.6066   5.4647 -0.000000 0.000000 
1 1 1   15    0   41 o   24.204   3.6235   6.7476   2.1812   6.7476   2.1812   6.7476   2.1812   24.204   5.1244   24.204   5.1244 -0.000000 0.000000 
1 1 1   15    0   42 o   45.456   2.0168   21.167   2.5720   21.167   2.5720   21.167   2.5720   45.456   2.8522   45.456   2.8522 -0.000000 0.000000 
1 1 1   15    0   43 o   28.577   7.6479   12.508   5.7733   12.508   5.7733   12.508   5.7733   28.577   10.816   28.577   10.816 -0.000000 0.000000 
1 1 1   15    0   44 o   13.172   6.1018   0.9428   5.4495   0.9428   5.4495   0.9428   5.4495   13.172   8.6293   13.172   8.6293 -0.000000 0.000000 
1 1 1   15    0   45 o   15.967   7.2867   3.3613   7.4042   3.3613   7.4042   3.3613   7.4042   15.967   10.305   15.967   10.305 -0.000000 0.000000 
1 1 1   15    0   46 f   10.731   5.2781  -2.6906   5.4317  -2.6906   5.4317  -2.6906   5.4317   10.731   7.4643   10.731   7.4643 -0.000000 0.000000 
1 1 1   15    1    0 o   16.898   5.2510   4.1163   2.6061   4.1163   2.6061   4.1163   2.6061   16.898   7.4261   16.898   7.4261 -0.000000 0.000000 
1 1 1   15    1    1 o   30.774   3.7075   10.713   1.9723   7.3316   3.4744   12.321   2.3958   26.476   6.5815   35.073   3.4155 -8.596365 7.414959 
1 1 1   15    1    2 o  146.620   2.6386  216.221   7.5754  211.195   11.930  219.617   9.8058  145.157   4.1094  148.083   3.3109 -2.926239 5.277269 
1 1 1   15    1    3 o  162.406   2.4515  264.215   7.9607  271.747   11.282  256.746   11.235  164.715   3.4246  160.098   3.5087 4.617416 4.902963 
1 1 1   15    1    4 o  117.829   2.1864  139.014   5.1524  140.437   7.3053  137.605   7.2680  118.429   3.0842  117.228   3.0999 1.201050 4.372882 
1 1 1   15    1    5 o  149.370   2.3682  223.464   7.0739  218.982   9.9897  227.971   10.018  147.866   3.3780  150.874   3.3201 -3.008377 4.736417 
1 1 1   15    1    6 o  150.033   2.0515  225.350   6.1558  222.976   8.6851  227.747   8.7262  149.238   2.9098  150.827   2.8928 -1.589127 4.103072 
1 1 1   15    1    7 o  240.011   2.5792  577.103   12.381  581.699   17.504  572.502   17.514  240.969   3.6320  239.053   3.6631 1.916153 5.158469 
1 1 1   15    1    8 o  139.125   2.0140  193.772   5.6040  194.083   7.9250  193.460   7.9254  139.237   2.8459  139.014   2.8506 0.2237549 4.027999 
1 1 1   15    1    9 o  299.044   2.9847  896.514   17.850  910.324   25.246  882.709   25.241  301.353   4.1888  296.736   4.2531 4.616974 5.969471 
1 1 1   15    1   10 o  131.110   2.0094  172.088   5.2689  173.991   7.4720  170.207   7.4309  131.831   2.8340  130.389   2.8495 1.442291 4.018828 
1 1 1   15    1   11 o  162.074   2.3018  262.270   7.3989  269.289   11.278  256.967   9.8034  163.957   3.4394  160.191   3.0599 3.765778 4.603504 
1 1 1   15    1   12 o  264.333   2.9844  701.180   15.615  696.881   23.815  704.422   20.681  263.569   4.5178  265.098   3.9007 -1.528595 5.968775 
1 1 1   15    1   13 o  188.956   2.4719  357.683   9.2525  358.165   14.095  357.319   12.265  189.042   3.7281  188.870   3.2469 0.1728058 4.943813 
1 1 1   15    1   14 o  103.116   2.0936  106.277   4.2885  108.215   6.4780  104.766   5.7218  103.943   3.1161  102.289   2.7969 1.653671 4.187221 
1 1 1   15    1   15 o   95.001   2.0631   90.103   3.8927   92.707   5.8980   88.093   5.1817   96.206   3.0653   93.796   2.7622 2.410233 4.126205 
1 1 1   15    1   16 f   51.776   2.3780   26.861   2.4518   23.645   3.4147   30.284   3.5227   48.572   3.5151   54.980   3.2036 -6.408035 4.755919 
1 1 1   15    1   17 o  118.607   2.5194  140.497   5.8727  143.732   9.2514  138.313   7.6003  119.722   3.8637  117.492   3.2344 2.229996 5.038812 
1 1 1   15    1   18 o  108.015   2.2557  116.942   4.8718  119.806   6.8902  114.080   6.8893  109.340   3.1508  106.689   3.2287 2.650681 4.511334 
1 1 1   15    1   19 o   61.291   2.2955   37.684   2.8123   36.505   3.9947   38.844   3.9600   60.337   3.3103   62.246   3.1809 -1.909634 4.590912 
1 1 1   15    1   20 o   44.859   2.4722   20.356   2.1951   23.441   3.0813   17.178   3.1280   48.351   3.1864   41.368   3.7807 6.983124 4.944404 
1 1 1   15    1   21 o  114.087   2.5334  130.790   5.6793  129.814   8.8855  131.464   7.3847  113.687   3.9079  114.487   3.2251 -0.8002319 5.066850 
1 1 1   15    1   22 o  100.003   2.7203  100.483   5.4396   99.441   7.5980  101.578   7.7913   99.475   3.8190  100.531   3.8750 -1.056274 5.440679 
1 1 1   15    1   23 o   35.901   3.5431   13.145   2.4750   12.418   3.9274   13.624   3.1875   35.025   5.6066   36.777   4.3337 -1.751858 7.086212 
1 1 1   15    1   24 o   16.763   4.0237   2.6412   1.5965   2.5964   2.4824   2.6728   2.0849   16.946   5.9270   16.580   5.4435 0.3658028 8.047443 
1 1 1   15    1   25 o  133.042   2.6879  178.910   6.9715  180.963   8.9435  175.731   11.130  134.133   3.3338  131.952   4.2173 2.181656 5.375868 
1 1 1   15    1   26 o   57.693   2.7690   34.599   3.0375   37.382   3.8442   29.974   4.9557   60.965   3.1528   54.421   4.5530 6.543488 5.538101 
1 1 1   15    1   27 o   35.410   2.9894   12.147   2.0243   10.981   2.4728   14.515   3.5245   32.987   3.7481   37.833   4.6581 -4.845257 5.978786 
1 1 1   15    1   28 o   74.936   3.0956   55.137   4.3467   52.033   5.2293   62.077   7.8186   71.790   3.6421   78.083   5.0066 -6.292984 6.191201 
1 1 1   15    1   29 o   34.287   2.9393   11.920   2.0142   11.547   2.8677   12.284   2.8297   33.747   4.2488   34.826   4.0626 -1.079506 5.878541 
1 1 1   15    1   30 o   28.521   4.4820   10.160   2.4471   12.627   2.9106   4.2098   4.5196   35.279   4.1252   21.763   7.9583 13.51600 8.963950 
1 1 1   15    1   31 o   50.228   3.5133   26.186   3.1816   24.856   5.8719   26.739   3.7855   49.063   5.9841   51.393   3.6828 -2.330322 7.026583 
1 1 1   15    1   32 o   35.797   2.8669   13.030   2.0522   12.791   2.9038   13.268   2.9008   35.464   4.0940   36.131   4.0143 -0.6672821 5.733703 
1 1 1   15    1   33 o   57.421   2.6143   33.513   3.0010   34.873   4.2763   32.193   4.2127   58.581   3.6499   56.261   3.7438 2.319466 5.228600 
1 1 1   15    1   34 o   46.754   2.6815   22.274   2.5059   23.347   3.5769   21.240   3.5118   47.871   3.7360   45.636   3.8477 2.235874 5.363012 
1 1 1   15    1   35 o   67.483   3.6162   0.0000   0.0000  ?   ?    46.390   4.8807  ?   ?    67.483   3.6162      ?      ? 
1 1 1   15    1   36 o   25.441   4.2876   5.8869   2.0184   10.952   3.8937   4.0258   2.3603   31.540   6.3956   19.341   5.7124 12.19961 8.575270 
1 1 1   15    1   37 o   28.809   5.5416   0.0000   0.0000  ?   ?    9.0174   3.0790  ?   ?    28.809   5.5416      ?      ? 
1 1 1   15    1   38 o   35.859   3.6372   0.0000   0.0000  ?   ?    13.226   2.6086  ?   ?    35.859   3.6372      ?      ? 
1 1 1   15    1   39 o   52.915   3.6859   29.916   3.6559   30.301   4.4837   29.152   6.3151   53.992   4.1522   51.838   6.0911 2.153694 7.371754 
1 1 1   15    1   40 o   57.599   3.5390   35.215   3.8152   34.914   4.6465   35.837   6.6839   57.863   4.0151   57.334   5.8289 0.5290985 7.077919 
1 1 1   15    1   41 o   40.220   4.0661   18.143   2.9069   18.787   3.5307   16.789   5.1219   42.341   4.1694   38.099   6.9820 4.241627 8.132191 
1 1 1   15    1   42 o   39.682   4.4843   18.926   3.1770   21.612   4.0036   14.359   5.2208   45.108   4.4379   34.256   7.7936 10.85163 8.968577 
1 1 1   15    1   43 o   23.819   5.2174   6.4403   2.4104   6.0462   2.7184   7.8898   5.2139   22.812   5.9114   24.826   8.5988 -2.014381 10.43470 
1 1 1   15    1   44 o   18.376   4.2711   3.9961   1.5931   4.3999   1.6953   0.9450   4.6598   19.944   4.3697   16.807   7.3399 3.137138 8.542133 
1 1 1   15    1   45 o   12.849   4.0176   0.5471   1.0854   0.5022   1.1219   1.2027   4.2883   9.4555   3.8232   16.242   7.0674 -6.786910 8.035197 
1 1 1   15    1   46 o   12.144   3.8635   0.6817   0.9838   0.8227   1.0028  -2.9390   5.0799   9.9088   3.7271   14.379   6.7687 -4.469844 7.727003 
1 1 1   15    1   48 o   20.734   8.3834   0.0000   0.0000  ?   ?    5.8404   5.3945  ?   ?    20.734   8.3834      ?      ? 
1 1 1   15    2    0 o  317.251   4.3253  1010.19   38.779  1010.19   38.779  1010.19   38.779  317.251   6.1168  317.251   6.1168 -0.000000 0.000000 
1 1 1   15    2    1 f  141.141   2.6361  201.218   7.2637  191.745   11.458  207.583   9.3919  138.309   4.1422  143.972   3.2617 -5.663177 5.272288 
1 1 1   15    2    2 o   50.741   3.1749   27.644   2.8520   21.707   5.1447   30.277   3.4267   46.494   5.5326   54.988   3.1159 -8.494522 6.349708 
1 1 1   15    2    3 o  171.411   2.7711  292.082   9.3458  307.178   14.754  281.966   12.078  175.052   4.2142  167.770   3.5996 7.282455 5.542221 
1 1 1   15    2    4 o   62.086   2.1247   38.574   2.6370   40.312   3.7735   36.915   3.6866   63.453   2.9735   60.719   3.0358 2.734238 4.249394 
1 1 1   15    2    5 o   59.428   1.9743   35.288   2.3316   34.789   3.1159   35.923   3.5149   58.955   2.6426   59.901   2.9340 -0.9462967 3.948595 
1 1 1   15    2    6 o  176.197   2.3521  309.849   8.2146  303.217   10.859  318.722   12.561  174.017   3.1200  178.378   3.5208 -4.361542 4.704288 
1 1 1   15    2    7 o  268.437   2.7484  722.164   14.751  702.213   20.846  742.177   20.878  264.716   3.9373  272.159   3.8355 -7.442963 5.496737 
1 1 1   15    2    8 o   27.451   2.5673   7.4782   1.4019   8.6413   2.0923   6.5306   1.8885   29.371   3.5619   25.531   3.6983 3.839445 5.134677 
1 1 1   15    2    9 o  284.070   3.0926  807.396   17.413  821.543   26.563  796.735   23.059  286.201   4.6406  281.940   4.0893 4.260925 6.185300 
1 1 1   15    2   10 o   59.821   2.0713   36.033   2.4612   33.671   3.6245   38.054   3.3528   57.986   3.1253   61.655   2.7190 -3.668941 4.142532 
1 1 1   15    2   11 o  129.654   2.1532  168.521   5.5336  166.899   8.3850  169.772   7.3651  129.088   3.2478  130.219   2.8279 -1.131073 4.306444 
1 1 1   15    2   12 o   94.725   2.0538   90.099   3.8574   87.822   5.8113   91.892   5.1574   93.643   3.1029   95.806   2.6916 -2.162903 4.107604 
1 1 1   15    2   13 o   90.075   2.0598   81.203   3.6875   81.628   5.5396   80.865   4.9413   90.280   3.0680   89.871   2.7491 0.4094543 4.119502 
1 1 1   15    2   14 f  178.091   2.3994  318.039   8.4617  315.832   12.883  319.714   11.222  177.523   3.6285  178.659   3.1406 -1.136658 4.798863 
1 1 1   15    2   15 o  186.831   2.4563  350.899   9.0781  341.944   13.806  357.721   12.049  184.693   3.7376  188.968   3.1882 -4.274979 4.912643 
1 1 1   15    2   16 o  158.914   2.3165  253.331   7.2923  250.766   11.077  255.294   9.6877  158.182   3.5014  159.647   3.0341 -1.465591 4.633089 
1 1 1   15    2   17 o  167.053   2.3481  279.619   7.7746  279.843   11.814  279.447   10.325  167.089   3.5354  167.016   3.0911 0.7200623E-01 4.696142 
1 1 1   15    2   18 f  115.659   2.1447  134.152   4.9185  133.157   7.4462  134.922   6.5511  115.263   3.2301  116.055   2.8224 -0.7925186 4.289452 
1 1 1   15    2   19 o   93.091   2.4645   87.952   4.4902   81.473   6.9698   92.550   5.8710   90.093   3.8681   96.090   3.0549 -5.996979 4.928974 
1 1 1   15    2   20 o   31.567   3.4180   10.745   1.9904   7.5632   3.0159   13.200   2.6493   26.867   5.7785   36.267   3.6525 -9.400038 6.836053 
1 1 1   15    2   21 f  133.462   2.5870  178.856   6.7880  178.568   10.618  179.056   8.8277  133.323   3.9819  133.600   3.3038 -0.2772675 5.174013 
1 1 1   15    2   22 o  119.094   2.8347  142.616   6.7512  142.507   9.4748  142.728   9.6221  119.053   3.9793  119.136   4.0383 -0.8271790E-01 5.669404 
1 1 1   15    2   23 f  182.634   3.9161  333.287   13.420  325.425   16.275  349.985   23.718  179.673   4.5291  185.596   6.3898 -5.923141 7.832139 
1 1 1   15    2   24 o   21.684   4.2627   5.0467   1.9125   5.7261   2.4051   3.8781   3.1543   23.329   5.2775   20.039   6.6956 3.290285 8.525442 
1 1 1   15    2   25 o   54.228   2.7508   30.265   2.8196   31.703   3.5091   27.644   4.7364   56.161   3.1241   52.295   4.5285 3.865864 5.501570 
1 1 1   15    2   26 o   54.876   2.3631   30.315   2.5922   30.467   3.6121   30.155   3.7221   55.024   3.2823   54.729   3.4005 0.2950325 4.726206 
1 1 1   15    2   27 o   30.546   3.1420   9.4837   1.9124   8.6785   2.7315   10.258   2.6784   29.250   4.6692   31.843   4.2056 -2.593050 6.283987 
1 1 1   15    2   28 f   37.427   2.7143   14.088   2.0215   14.817   3.0433   13.513   2.7044   38.274   3.9757   36.580   3.6966 1.694157 5.428687 
1 1 1   15    2   29 o   77.170   2.6611   60.195   4.1018   64.386   5.8617   56.173   5.7419   79.822   3.6717   74.518   3.8527 5.304077 5.322104 
1 1 1   15    2   30 o  127.058   3.4119  161.605   8.1589  155.857   9.9010  173.767   14.402  123.996   3.9925  130.119   5.5340 -6.123077 6.823844 
1 1 1   15    2   31 o   39.239   3.4730   14.458   2.5045   19.084   4.8014   12.728   2.9354   43.078   5.5729   35.400   4.1461 7.677998 6.946057 
1 1 1   15    2   32 o   39.350   2.8038   15.852   2.1404   20.970   3.1075   11.233   2.9523   45.521   3.4133   33.179   4.4491 12.34196 5.607553 
1 1 1   15    2   33 o   62.757   2.4553   39.815   3.0400   49.369   4.4612   31.533   4.1536   69.829   3.1943   55.684   3.7296 14.14563 4.910598 
1 1 1   15    2   34 o   36.654   2.6208   13.448   1.8822   17.808   2.8550   10.096   2.5033   41.871   3.4093   31.438   3.9813 10.43226 5.241614 
1 1 1   15    2   35 f   38.140   4.3930   14.538   3.1788   11.526   3.9417   20.141   5.3762   32.572   6.2745   43.708   6.1502 -11.13566 8.786061 
1 1 1   15    2   36 o   52.239   4.0448   28.045   4.2260   28.045   4.2260  ?   ?    52.239   4.0448  ?   ?       ?      ? 
1 1 1   15    2   38 o   58.323   3.9394   36.365   4.5653   36.864   6.1525   35.753   6.8102   58.998   5.2142   57.649   5.9067 1.349583 7.878844 
1 1 1   15    2   39 o   17.145   4.5039   2.7661   2.0100   3.2882   2.3956   1.5243   3.6942   17.660   5.8351   16.630   6.8623 1.029514 9.007769 
1 1 1   15    2   40 o   42.814   5.1402   21.477   4.1902   18.382   6.3094   23.920   5.6047   38.906   8.3493   46.721   5.9980 -7.815395 10.28042 
1 1 1   15    2   41 o   16.085   4.5291   1.8965   1.9165   1.7923   2.1789   2.2525   4.0286   14.456   5.4785   17.714   7.2135 -3.258639 9.058114 
1 1 1   15    2   42 o   17.208   5.3974  -0.0761   2.7847   4.0951   6.8003  -0.9164   3.0524   21.780   9.1665   12.636   5.7010 9.144003 10.79473 
1 1 1   15    2   43 o   21.950   5.8239   5.4058   3.1172   5.5674   6.6472   5.3602   3.5294   22.615   9.2470   21.285   7.0826 1.330530 11.64774 
1 1 1   15    2   44 o   31.660   6.5015   13.210   4.4281   18.448   6.8681   9.4836   5.7929   36.827   9.3137   26.493   9.0738 10.33400 13.00303 
1 1 1   15    2   45 o   11.054   3.7424  -1.8949   1.3638  -2.2160   1.4530   0.4824   3.9541   6.9592   3.3695   15.148   6.6835 -8.188908 7.484812 
1 1 1   15    2   46 o   15.988   4.2249   2.6302   1.4904   2.8542   1.5884   0.9818   4.3096   15.921   4.6810   16.055   7.0346 -0.1340876 8.449707 
1 1 1   15    2   47 o   27.143   3.9505   7.9875   2.1446   7.9875   2.1446  ?   ?    27.143   3.9505  ?   ?       ?      ? 
1 1 1   15    2   48 o   14.238   4.0205   1.8851   1.3612   2.0839   1.4418   0.2542   4.1294   13.721   4.5268   14.756   6.6458 -1.035580 8.041040 
1 1 1   15    3    0 o  125.740   2.7644  158.729   9.8105  158.729   9.8105  158.729   9.8105  125.740   3.9094  125.740   3.9094 -0.000000 0.000000 
1 1 1   15    3    1 o  121.165   3.1374  151.165   6.0596  140.665   13.359  153.885   6.7994  118.344   5.6440  123.987   2.7420 -5.642822 6.274844 
1 1 1   15    3    2 f  163.839   3.6255  289.133   9.2158  238.403   20.360  302.205   10.335  153.943   6.6129  173.735   2.9744 -19.79279 7.251019 
1 1 1   15    3    3 o  123.188   3.2806  159.074   6.9256  138.751   13.559  166.247   8.0557  117.525   5.7686  128.851   3.1260 -11.32536 6.561124 
1 1 1   15    3    4 o   63.628   2.3836   40.418   2.9895   41.308   4.6621   39.796   3.8959   64.214   3.6302   63.043   3.0899 1.170589 4.767115 
1 1 1   15    3    5 o   77.322   2.1174   59.966   3.2667   64.491   4.6091   55.399   4.6305   80.261   2.8713   74.382   3.1127 5.879715 4.234749 
1 1 1   15    3    6 o   62.401   2.1386   39.023   2.6665   40.565   3.7475   37.441   3.7951   63.653   2.9437   61.149   3.1031 2.504135 4.277209 
1 1 1   15    3    7 o   98.637   2.0073   96.427   3.9286  104.895   6.0293   90.179   5.1790  102.358   2.9452   94.915   2.7282 7.443306 4.014644 
1 1 1   15    3    8 o  246.917   2.8312  610.480   13.849  614.891   21.122  607.153   18.342  247.663   4.2643  246.172   3.7255 1.491135 5.662434 
1 1 1   15    3    9 o  170.159   2.3558  291.887   7.9138  277.149   12.034  303.116   10.505  166.326   3.6176  173.992   3.0187 -7.665665 4.711679 
1 1 1   15    3   10 o  144.059   2.2187  208.316   6.3299  204.202   9.5995  211.480   8.4198  142.783   3.3616  145.336   2.8967 -2.552948 4.437442 
1 1 1   15    3   11 o   85.023   2.0254   72.456   3.4187   71.732   5.1436   73.029   4.5757   84.636   3.0387   85.411   2.6787 -0.7748871 4.050780 
1 1 1   15    3   12 o  164.797   2.3226  270.916   7.5995  281.043   11.551  263.188   10.091  167.487   3.4483  162.107   3.1124 5.379547 4.645212 
1 1 1   15    3   13 o  123.248   2.1348  152.161   5.2205  151.827   7.8900  152.421   6.9626  123.116   3.2043  123.379   2.8216 -0.2637100 4.269550 
1 1 1   15    3   14 o   23.351   3.3231   5.8970   1.5265   2.8742   2.1968   8.7197   2.1228   17.204   5.5877   29.497   3.5983 -12.29316 6.646112 
1 1 1   15    3   15 o  183.416   2.4443  337.782   8.8749  332.346   13.496  341.924   11.780  182.084   3.7060  184.747   3.1882 -2.662796 4.888668 
1 1 1   15    3   16 o  214.150   2.9663  458.344   12.031  465.403   20.723  454.755   14.776  215.282   4.8131  213.018   3.4683 2.263489 5.932522 
1 1 1   15    3   17 f  217.085   2.9886  468.903   12.313  485.403   21.216  460.523   15.120  219.828   4.8256  214.342   3.5271 5.485535 5.977199 
1 1 1   15    3   18 o   30.524   3.0490   9.0790   1.8325   11.099   2.9170   7.7625   2.3552   33.243   4.3874   27.805   4.2352 5.437559 6.098071 
1 1 1   15    3   19 o   79.599   2.4763   64.304   3.8742   58.972   5.9134   68.315   5.1280   76.648   3.8575   82.551   3.1059 -5.903625 4.952522 
1 1 1   15    3   20 o  113.586   2.2862  129.347   5.1922  125.263   7.2845  133.565   7.4027  111.762   3.2589  115.411   3.2071 -3.649040 4.572324 
1 1 1   15    3   21 o  111.974   2.5598  125.973   5.5696  126.317   7.0887  125.416   9.0034  112.226   3.1583  111.721   4.0294 0.5040054 5.119626 
1 1 1   15    3   22 o  106.477   3.9048  113.983   8.3154  113.983   8.3154  ?   ?   106.477   3.9048  ?   ?       ?      ? 
1 1 1   15    3   23 o   39.230   3.0672   15.450   2.4003   13.986   3.2962   17.102   3.5021   37.253   4.4241   41.206   4.2494 -3.953056 6.134337 
1 1 1   15    3   24 o   90.781   2.4240   82.602   4.3369   84.317   6.7644   81.405   5.6513   91.539   3.6948   90.023   3.1388 1.516960 4.848081 
1 1 1   15    3   25 o   98.341   2.2081   97.206   4.3422   96.674   6.0761   97.760   6.2077   98.071   3.0978   98.612   3.1475 -0.5412445 4.416292 
1 1 1   15    3   26 o   53.549   2.3075   28.890   2.4682   30.036   3.4553   27.697   3.5270   54.644   3.1616   52.453   3.3620 2.190529 4.615092 
1 1 1   15    3   27 o   87.569   2.4059   77.152   4.1587   78.083   6.4372   76.485   5.4483   87.969   3.6588   87.170   3.1251 0.7996216 4.811752 
1 1 1   15    3   28 o   76.717   2.3655   58.522   3.5947   65.115   5.5723   53.823   4.7045   80.344   3.4678   73.090   3.2183 7.253777 4.731043 
1 1 1   15    3   29 o   70.138   3.3080   49.317   4.3210   48.077   5.2047   52.068   7.7513   68.948   3.7744   71.327   5.4337 -2.378510 6.615933 
1 1 1   15    3   30 o   11.790   3.2766   0.5518   1.1042   1.6632   1.8951  -0.0194   1.3587   14.101   5.1537   9.4797   4.0477 4.620955 6.553183 
1 1 1   15    3   31 o   27.715   3.0528   7.7633   1.5774   11.816   2.4270   4.7994   2.0755   34.177   3.5507   21.254   4.9670 12.92285 6.105581 
1 1 1   15    3   32 o   9.9431   3.3940  -4.3372   2.0118  -4.8660   2.7533  -3.7315   2.9466   9.3428   4.5535   10.543   5.0340 -1.200633 6.787916 
1 1 1   15    3   33 o   22.293   4.5488   5.6795   2.1371   6.6509   2.5210   3.1982   4.0290   24.936   5.2231   19.650   7.4490 5.285542 9.097687 
1 1 1   15    3   34 o   31.226   4.8188   10.867   2.9157   11.963   3.7331   9.1524   4.6689   33.888   5.5080   28.563   7.9086 5.324755 9.637570 
1 1 1   15    3   35 o   76.290   3.2915   57.620   4.7453   53.070   5.7366   67.480   8.4450   72.025   3.9824   80.555   5.2418 -8.530205 6.582961 
1 1 1   15    3   36 o   23.403   5.2493   5.9406   2.3962   5.9406   2.3962  ?   ?    23.403   5.2493  ?   ?       ?      ? 
1 1 1   15    3   37 o   38.446   5.2825   15.566   4.0619   15.566   4.0619  ?   ?    38.446   5.2825  ?   ?       ?      ? 
1 1 1   15    3   38 o   57.418   4.3394   36.653   4.8138   42.453   6.4471   29.344   7.2367   63.383   5.0858   51.452   7.0325 11.93118 8.678783 
1 1 1   15    3   39 o   30.652   4.6059   12.041   2.7636   15.685   3.4505   5.5220   4.6157   38.730   4.4545   22.574   8.0632 16.15675 9.211827 
1 1 1   15    3   40 o   10.719   3.5439  -1.6698   1.6941  -1.2989   1.9774  -2.6931   3.2845   9.6419   4.4358   11.796   5.5283 -2.154481 7.087896 
1 1 1   15    3   41 o   36.434   4.2321   14.585   2.8160   14.250   3.4319   15.274   4.9263   36.641   4.6832   36.228   7.0506 0.4126358 8.464204 
1 1 1   15    3   42 o   17.175   4.5342   2.9234   2.0716   3.3615   2.5557   2.0840   3.5376   17.638   6.0270   16.711   6.7758 0.9262886 9.068373 
1 1 1   15    3   43 o   29.911   4.6088   10.384   2.6328   9.6475   3.3773   11.525   4.2034   28.857   6.0460   30.965   6.9576 -2.107563 9.217538 
1 1 1   15    3   44 o   24.192   5.1402   7.5527   2.6378   8.2512   3.0529   5.4954   5.2392   26.640   5.8871   21.744   8.4278 4.896158 10.28033 
1 1 1   15    3   45 o   22.375   4.4007   7.0050   2.6280   10.170   3.0577  -1.9422   5.1409   29.737   5.3347   15.013   7.0005 14.72448 8.801464 
1 1 1   15    3   46 o   39.374   5.2153   22.750   3.5894   27.845   4.3476   11.843   6.3614   50.697   4.2878   28.051   9.5086 22.64613 10.43069 
1 1 1   15    3   47 o   25.622   5.8712   7.9960   2.9457   7.9960   2.9457  ?   ?    25.622   5.8712  ?   ?       ?      ? 
1 1 1   15    3   48 o   20.162   8.2570   0.0000   0.0000  ?   ?    5.3553   5.3085  ?   ?    20.162   8.2570      ?      ? 
1 1 1   15    4    0 o   8.7351   3.8193   0.6230   1.8161   0.6230   1.8161   0.6230   1.8161   8.7351   5.4012   8.7351   5.4012 -0.000000 0.000000 
1 1 1   15    4    1 o   26.292   4.0514   7.8763   2.1250   3.6371   3.3918   10.616   2.7264   20.041   6.9359   32.542   4.1890 -12.50100 8.102763 
1 1 1   15    4    2 o  164.340   3.3945  273.162   8.9395  267.184   19.822  274.688   10.016  163.047   6.0785  165.634   3.0235 -2.586853 6.788968 
1 1 1   15    4    3 o  182.305   3.7246  341.771   11.692  317.462   23.125  350.119   13.551  177.663   6.5081  186.948   3.6244 -9.284256 7.449287 
1 1 1   15    4    4 o  105.020   2.4571  111.570   5.0418  105.025   7.9057  116.058   6.5457  102.378   3.8610  107.663   3.0399 -5.284592 4.914109 
1 1 1   15    4    5 o   44.288   2.3413   19.641   2.0734   20.200   2.9481   19.095   2.9167   44.912   3.2820   43.664   3.3399 1.247478 4.682597 
1 1 1   15    4    6 o  111.047   2.1955  123.496   4.8750  126.227   6.8861  120.753   6.9024  112.279   3.0665  109.814   3.1427 2.464973 4.390938 
1 1 1   15    4    7 o  199.991   2.5298  401.524   10.011  394.557   15.246  406.805   13.273  198.436   3.8415  201.546   3.2928 -3.109894 5.059645 
1 1 1   15    4    8 o  132.066   2.1702  174.632   5.6831  174.714   8.6209  174.569   7.5579  132.083   3.2635  132.050   2.8618 0.3273010E-01 4.340478 
1 1 1   15    4    9 o  303.507   3.2534  922.309   19.568  935.700   29.855  912.224   25.909  305.377   4.8882  301.638   4.2947 3.739349 6.506825 
1 1 1   15    4   10 o   38.142   2.5355   14.619   1.9258   15.126   2.6325   14.036   2.8247   38.859   3.3872   37.425   3.7737 1.433559 5.070947 
1 1 1   15    4   11 o   64.758   2.0498   42.007   2.6464   41.778   3.8955   42.204   3.6063   64.591   3.0155   64.926   2.7772 -0.3351593 4.099563 
1 1 1   15    4   12 o  227.919   2.7060  519.372   12.231  530.554   18.631  510.902   16.215  230.038   4.0495  225.800   3.5905 4.237930 5.412050 
1 1 1   15    4   13 o   62.547   2.0974   39.139   2.6144   39.625   3.8748   38.733   3.5423   62.900   3.0802   62.195   2.8477 0.7051506 4.194862 
1 1 1   15    4   14 o   70.824   2.0754   50.315   2.9247   49.395   4.3412   51.080   3.9576   70.225   3.0910   71.424   2.7705 -1.199127 4.150888 
1 1 1   15    4   15 o   86.780   2.0716   75.324   3.5728   76.287   5.3777   74.564   4.7803   87.269   3.0811   86.292   2.7698 0.9769516 4.143102 
1 1 1   15    4   16 o   69.595   2.4108   50.005   3.1848   43.505   5.2276   53.842   4.0162   65.864   3.9685   73.327   2.7385 -7.463264 4.821677 
1 1 1   15    4   17 o   54.500   2.6247   29.815   2.8331   29.549   4.3076   30.018   3.7609   54.274   3.9683   54.725   3.4362 -0.4502525 5.249304 
1 1 1   15    4   18 o   98.994   2.3443   97.581   4.4314  100.489   7.5285   96.039   5.4816  100.078   3.7613   97.910   2.7993 2.168625 4.688661 
1 1 1   15    4   19 o   72.156   2.5768   52.809   3.5534   54.248   4.4493   50.276   5.9047   73.566   3.0240   70.746   4.1731 2.819519 5.153615 
1 1 1   15    4   20 o   67.861   2.5699   45.348   3.3522   43.227   4.1538   49.309   5.6769   65.657   3.1632   70.064   4.0512 -4.406250 5.139877 
1 1 1   15    4   21 o  134.336   2.6783  181.355   6.9921  181.695   8.8994  180.808   11.302  134.570   3.3066  134.102   4.2141 0.4676819 5.356526 
1 1 1   15    4   22 o   77.946   2.6907   61.126   4.1899   62.350   5.8271   59.816   6.0290   78.766   3.6990   77.127   3.9085 1.639328 5.381367 
1 1 1   15    4   23 o   64.550   2.7611   41.933   3.5623   42.191   4.9585   41.659   5.1212   64.762   3.8283   64.337   3.9800 0.4249268 5.522287 
1 1 1   15    4   24 f  131.084   2.5989  171.947   6.7062  178.354   10.539  167.587   8.6935  133.058   3.9602  129.111   3.3667 3.947098 5.197849 
1 1 1   15    4   25 o   14.418   3.7040   1.7434   1.3624   1.6194   2.1742   1.8236   1.7483   14.613   5.4896   14.224   4.9741 0.3895817 7.407930 
1 1 1   15    4   26 o   74.557   2.3674   55.331   3.4980   60.497   5.4027   51.602   4.5899   77.499   3.4857   71.615   3.2046 5.883698 4.734894 
1 1 1   15    4   27 o   82.307   2.8720   68.986   4.6872   73.120   6.3548   64.054   6.9415   85.102   3.7336   79.512   4.3651 5.589554 5.744018 
1 1 1   15    4   28 o   44.494   3.7696   20.444   3.0579   20.809   3.6624   19.604   5.5567   45.349   4.0380   43.639   6.3667 1.710579 7.539197 
1 1 1   15    4   29 o   20.584   4.5141   3.1907   1.8777   1.9000   2.1496   7.3472   3.8575   15.032   5.4893   26.135   7.1678 -11.10332 9.028244 
1 1 1   15    4   30 o   58.812   3.5651   34.710   3.7760   33.893   4.4383   36.850   7.1853   57.849   3.8361   59.775   6.0104 -1.925144 7.130195 
1 1 1   15    4   31 o   55.604   3.5756   31.812   3.6191   32.045   4.3183   31.261   6.6340   56.222   3.8404   54.986   6.0325 1.236664 7.151185 
1 1 1   15    4   32 o   37.609   4.8216   15.079   3.5184   12.149   4.8611   18.301   5.0990   33.266   7.4873   41.952   6.0771 -8.685822 9.643207 
1 1 1   15    4   33 o   37.292   4.3936   15.982   2.7842   17.613   3.3244   12.150   5.0951   41.560   3.9996   33.025   7.8242 8.535084 8.787140 
1 1 1   15    4   34 o   50.391   4.0537   26.724   4.0435   28.003   5.4367   25.141   6.0489   51.933   5.2343   48.850   6.1913 3.083122 8.107460 
1 1 1   15    4   35 o   23.606   4.6021   4.9965   2.0579   3.5723   2.3793   9.2270   4.1006   18.451   5.7957   28.762   7.1503 -10.31034 9.204206 
1 1 1   15    4   36 o   39.325   4.1940   15.925   3.2986   15.925   3.2986  ?   ?    39.325   4.1940  ?   ?       ?      ? 
1 1 1   15    4   37 o   41.593   5.3091   18.250   4.4165   18.250   4.4165  ?   ?    41.593   5.3091  ?   ?       ?      ? 
1 1 1   15    4   38 o   43.206   4.3569   20.105   3.7419   17.307   5.0944   23.384   5.5143   39.833   6.3947   46.579   5.9194 -6.745823 8.713822 
1 1 1   15    4   39 o   46.220   3.7350   22.244   3.2890   21.131   4.0376   24.440   5.6706   44.928   4.4934   47.513   5.9674 -2.585068 7.470027 
1 1 1   15    4   40 o   27.821   5.1878   8.2464   2.7005   6.8795   3.1721   11.847   5.1479   24.468   6.4068   31.174   8.1613 -6.706057 10.37560 
1 1 1   15    4   41 o   14.309   4.2860   0.7184   2.0987   0.8923   2.7204   0.4628   3.2986   14.030   5.8452   14.587   6.2702 -0.5572748 8.572097 
1 1 1   15    4   42 o   30.413   4.7746   10.465   2.7882   8.4944   3.5529   13.626   4.4988   26.808   6.6503   34.018   6.8529 -7.210583 9.549249 
1 1 1   15    4   43 o   13.898   4.0771   0.7866   1.7932   0.0559   2.2235   2.1461   3.0328   11.760   5.1026   16.037   6.3605 -4.276814 8.154273 
1 1 1   15    4   44 o   23.676   4.1570   7.2253   2.2203   9.8778   2.7660   2.4206   3.7228   30.252   4.5717   17.101   6.9442 13.15066 8.314003 
1 1 1   15    4   45 o   14.872   4.5237   0.7038   2.0113   0.1084   2.2624   2.9474   4.3921   11.751   5.1232   17.992   7.4571 -6.241758 9.047411 
1 1 1   15    4   46 o   11.210   4.8313   0.2243   1.9679   0.2243   1.9679  ?   ?    11.210   4.8313  ?   ?       ?      ? 
1 1 1   15    4   47 o   14.455   4.0315   1.7691   1.9140   3.2670   2.1287  -4.5530   4.3732   16.711   5.5005   12.198   5.8956 4.512980 8.063045 
1 1 1   15    4   48 o   37.993   5.3601   21.147   3.9468   27.565   5.1876   12.326   6.0817   48.600   5.3370   27.387   9.2973 21.21297 10.72022 
1 1 1   15    5    0 o   76.445   2.6917   58.929   5.7893   58.929   5.7893   58.929   5.7893   76.445   3.8066   76.445   3.8066 -0.000000 0.000000 
1 1 1   15    5    1 o  221.842   3.4817  493.770   15.446  485.977   21.814  501.607   21.876  220.082   4.9558  223.603   4.8916 -3.520813 6.963359 
1 1 1   15    5    2 o  214.285   4.0109  467.068   14.839  449.462   29.504  473.029   17.168  211.307   6.9813  217.262   3.9510 -5.954788 8.021780 
1 1 1   15    5    3 f  224.023   3.2067  503.933   14.076  499.875   22.213  506.655   18.196  223.205   4.9759  224.841   4.0464 -1.636139 6.413481 
1 1 1   15    5    4 o  131.578   2.7798  173.469   7.3139  168.799   10.285  178.247   10.402  129.785   3.9625  133.372   3.8997 -3.586990 5.559601 
1 1 1   15    5    5 o   79.652   2.6621   63.636   4.2359   65.587   5.9107   61.576   6.0735   80.913   3.6525   78.391   3.8738 2.522339 5.324248 
1 1 1   15    5    6 o  181.062   3.1611  328.688   11.446  322.236   16.102  335.278   16.274  179.264   4.4911  182.860   4.4497 -3.596207 6.322170 
1 1 1   15    5    7 o   74.409   2.2000   55.561   3.2669   58.308   4.5527   52.644   4.6904   76.313   2.9829   72.504   3.2346 3.809265 4.400031 
1 1 1   15    5    8 o  238.686   3.0077  572.294   14.316  622.428   20.236  522.068   20.254  249.198   4.0602  228.174   4.4384 21.02405 6.015378 
1 1 1   15    5    9 o  114.003   2.2676  130.320   5.1639  135.718   7.2363  124.719   7.3711  116.417   3.1079  111.590   3.3028 4.826866 4.535161 
1 1 1   15    5   10 o  171.213   2.5407  293.796   8.6972  301.725   12.275  285.802   12.325  173.539   3.5367  168.888   3.6488 4.651215 5.081492 
1 1 1   15    5   11 o  124.566   2.1368  155.592   5.2741  153.861   8.0004  156.921   7.0141  123.940   3.2275  125.191   2.8013 -1.251427 4.273676 
1 1 1   15    5   12 f   85.762   2.0675   73.962   3.5197   70.847   5.2464   76.512   4.7463   84.105   3.1189   87.419   2.7147 -3.314659 4.134899 
1 1 1   15    5   13 o  204.261   2.5796  420.890   10.406  399.203   15.795  437.524   13.833  199.541   3.9578  208.981   3.3095 -9.439438 5.159217 
1 1 1   15    5   14 o  165.301   2.3483  273.785   7.6961  273.633   11.676  273.902   10.234  165.240   3.5331  165.363   3.0944 -0.1226349 4.696567 
1 1 1   15    5   15 o  324.678   5.1941  1086.02   26.749  1028.44   59.522  1100.59   29.944  318.210   9.3527  331.146   4.5212 -12.93573 10.38817 
1 1 1   15    5   16 o   94.253   2.4221   91.125   4.3208   82.240   7.2185   96.085   5.3938   90.553   3.9858   97.954   2.7532 -7.401611 4.844281 
1 1 1   15    5   17 o  248.154   3.2901  629.286   15.295  587.199   26.327  650.729   18.792  241.575   5.4491  254.732   3.6886 -13.15762 6.580178 
1 1 1   15    5   18 o   49.611   2.4955   24.828   2.4502   25.787   3.2757   23.611   3.6916   50.716   3.2294   48.506   3.8053 2.210014 4.990979 
1 1 1   15    5   19 o  112.015   2.5923  125.785   5.6307  125.381   7.1323  126.453   9.1736  111.825   3.1891  112.206   4.0879 -0.3810730 5.184653 
1 1 1   15    5   20 o   55.195   2.7916   31.004   2.8946   31.833   3.5583   29.383   4.9771   56.343   3.1577   54.047   4.6044 2.295979 5.583165 
1 1 1   15    5   21 o   33.344   2.9582   10.847   1.9330   9.6206   2.4525   12.858   3.1405   30.940   3.9634   35.749   4.3925 -4.809240 5.916320 
1 1 1   15    5   22 o   66.308   2.8072   43.851   3.7006   40.961   4.9178   47.623   5.6188   63.823   3.8527   68.794   4.0838 -4.970951 5.614350 
1 1 1   15    5   23 o   92.966   2.8442   87.087   5.2558   87.736   7.0676   86.285   7.8611   93.389   3.7839   92.542   4.2473 0.8467712 5.688386 
1 1 1   15    5   24 o   38.387   3.2873   15.603   2.3130   16.916   2.8348   12.989   4.0006   41.008   3.4564   35.766   5.5926 5.242016 6.574536 
1 1 1   15    5   25 o   54.975   2.7538   30.985   2.8652   32.146   3.5603   28.852   4.8269   56.540   3.1485   53.409   4.5188 3.130627 5.507522 
1 1 1   15    5   26 o  112.442   2.8273  127.549   6.3511  125.257   8.7478  130.104   9.2358  111.395   3.9265  113.490   4.0690 -2.095482 5.654540 
1 1 1   15    5   27 o   54.750   3.0270   30.809   3.2476   33.084   4.2902   27.756   4.9700   57.234   3.7479   52.267   4.7544 4.967415 6.054069 
1 1 1   15    5   28 o   74.827   2.8385   56.924   4.2142   59.202   5.6863   54.149   6.2770   76.558   3.7137   73.095   4.2938 3.463280 5.676964 
1 1 1   15    5   29 o   39.029   3.5213   16.056   2.6183   17.591   3.3415   13.615   4.2141   41.664   4.0101   36.394   5.7896 5.269634 7.042696 
1 1 1   15    5   30 o   81.400   3.4470   67.298   5.1339   66.795   6.1239   68.489   9.4173   81.224   3.7698   81.576   5.7721 -0.3522263 6.894083 
1 1 1   15    5   31 o   33.115   3.9889   9.9223   2.3907   7.8012   2.7890   15.798   4.6420   27.131   5.3297   39.099   5.9363 -11.96746 7.977811 
1 1 1   15    5   32 o   57.066   4.0607   33.752   4.6328   33.168   6.4434   34.377   6.6657   56.572   5.6948   57.560   5.7902 -0.9879532 8.121435 
1 1 1   15    5   33 o   20.815   4.6330   3.4822   2.1971   1.3833   2.6810   7.7742   3.8338   15.044   5.9760   26.586   7.0814 -11.54151 9.266006 
1 1 1   15    5   34 o   12.064   3.9792  -2.3008   1.4793  -2.7549   1.5829   0.8328   4.1582   7.1377   3.4738   16.990   7.1601 -9.852495 7.958331 
1 1 1   15    5   35 o   33.019   4.5829   11.255   3.0265   11.255   3.0265  ?   ?    33.019   4.5829  ?   ?       ?      ? 
1 1 1   15    5   36 o   24.387   5.2594   6.4452   2.4921   6.4452   2.4921  ?   ?    24.387   5.2594  ?   ?       ?      ? 
1 1 1   15    5   37 o   59.846   3.9447   37.791   4.7046   34.001   6.3789   42.311   6.9663   56.538   5.6413   63.153   5.5154 -6.615101 7.889452 
1 1 1   15    5   38 o   36.433   5.9177   14.319   4.3120   14.319   4.3120  ?   ?    36.433   5.9177  ?   ?       ?      ? 
1 1 1   15    5   39 o   34.521   4.3073   12.005   2.8025   8.5938   3.4527   18.591   4.7980   27.536   6.3879   41.506   5.7798 -13.97043 8.614608 
1 1 1   15    5   40 o   31.897   4.7058   13.254   2.8590   16.725   3.5344   6.6843   4.8624   39.865   4.4330   23.929   8.3023 15.93601 9.411693 
1 1 1   15    5   41 o   27.727   4.7619   8.6585   2.4901   7.9823   3.0272   10.073   4.3787   26.526   5.8626   28.928   7.5055 -2.401680 9.523740 
1 1 1   15    5   42 o   24.571   4.7376   7.4042   2.3746   8.1427   2.9160   5.9501   4.0916   26.777   5.6236   22.365   7.6258 4.412231 9.475162 
1 1 1   15    5   43 f   18.856   4.5550   4.0658   2.1159   4.9508   2.6231   2.4173   3.5800   20.653   5.9973   17.058   6.8574 3.595076 9.109939 
1 1 1   15    5   44 o   14.285   4.0755   1.1698   1.7634   0.2892   2.2135   2.6995   2.9172   11.979   5.1423   16.592   6.3241 -4.612461 8.150929 
1 1 1   15    5   45 o   16.775   3.9380   2.8519   1.9038   5.4800   2.4391  -1.2451   3.0454   21.505   5.6121   12.045   5.5259 9.460157 7.875990 
1 1 1   15    5   46 o   40.239   4.4550   17.750   3.5853   17.750   3.5853  ?   ?    40.239   4.4550  ?   ?       ?      ? 
1 1 1   15    5   47 o   14.655   4.1054   1.9002   1.7727   1.4312   2.3177   2.5614   2.7518   13.535   5.4859   15.776   6.1092 -2.240562 8.210813 
1 1 1   15    5   48 o   20.190   4.9835   5.4312   2.8746   8.2589   3.6450   0.7794   4.6752   24.721   7.0348   15.659   7.0607 9.062293 9.967071 
1 1 1   15    6    0 o  290.948   4.1268  849.479   33.930  849.479   33.930  849.479   33.930  290.948   5.8362  290.948   5.8362 -0.000000 0.000000 
1 1 1   15    6    1 o   71.135   2.6312   50.804   3.7178   43.465   5.1994   58.481   5.3182   65.859   3.9474   76.411   3.4800 -10.55203 5.262343 
1 1 1   15    6    2 o   48.424   2.8290   23.503   2.7394   23.803   3.8591   23.198   3.8894   48.736   3.9592   48.111   4.0421 0.6252480 5.658021 
1 1 1   15    6    3 o  187.671   3.1863  353.214   11.958  359.596   16.893  346.806   16.929  189.376   4.4603  185.967   4.5516 3.408752 6.372674 
1 1 1   15    6    4 o   92.822   2.6898   86.345   4.9922   87.354   7.0108   85.308   7.1104   93.374   3.7542   92.270   3.8531 1.104309 5.379565 
1 1 1   15    6    5 o  275.016   3.9753  759.583   21.865  758.528   30.845  760.649   30.999  274.826   5.6118  275.206   5.6320 -0.3797607 7.950562 
1 1 1   15    6    6 o   98.207   2.4823   96.091   4.8146   99.804   7.4824   93.467   6.2895   99.806   3.7485   96.608   3.2552 3.197639 4.964602 
1 1 1   15    6    7 o   97.836   2.4783   96.077   4.7628   94.844   7.4498   96.929   6.1940   97.288   3.8287   98.385   3.1478 -1.096489 4.956622 
1 1 1   15    6    8 o  139.299   2.6235  193.960   7.1906  197.002   11.267  191.870   9.3403  140.195   4.0182  138.404   3.3743 1.790878 5.247042 
1 1 1   15    6    9 o  209.365   2.7696  439.315   11.597  434.953   16.337  443.746   16.464  208.317   3.9211  210.413   3.9124 -2.096146 5.539169 
1 1 1   15    6   10 o  169.370   2.5281  287.435   8.5629  287.836   12.036  287.025   12.185  169.492   3.5507  169.249   3.5996 0.2433167 5.056164 
1 1 1   15    6   11 o   26.160   3.4167   7.1139   1.7215   7.8439   2.3057   6.1944   2.5876   27.969   4.1219   24.350   5.4503 3.618893 6.833413 
1 1 1   15    6   12 o  198.367   2.7117  394.610   10.754  404.614   15.131  384.398   15.287  200.918   3.7654  195.817   3.9033 5.100449 5.423448 
1 1 1   15    6   13 o   33.017   3.1127   11.009   2.0389   11.662   2.7678   10.235   3.0149   34.102   4.0581   31.931   4.7208 2.170193 6.225309 
1 1 1   15    6   14 o  165.390   2.5300  274.281   8.3649  279.681   11.728  268.690   11.934  167.055   3.5103  163.726   3.6445 3.329391 5.060073 
1 1 1   15    6   15 o  151.023   2.7259  226.792   8.1042  239.149   12.778  218.478   10.482  154.405   4.1379  147.641   3.5498 6.763687 5.451892 
1 1 1   15    6   16 o  111.782   2.5551  124.021   5.6466  133.201   8.7925  117.577   7.3664  115.252   3.8145  108.312   3.4005 6.939049 5.110162 
1 1 1   15    6   17 o  181.775   2.6279  331.647   9.5478  341.329   13.411  321.694   13.596  184.479   3.6347  179.070   3.7964 5.408737 5.255850 
1 1 1   15    6   18 o  169.648   2.5432  288.777   8.6268  290.181   12.078  287.315   12.327  170.076   3.5506  169.220   3.6422 0.8559113 5.086497 
1 1 1   15    6   19 o  122.013   2.5793  147.925   6.1375  143.025   7.7948  155.920   9.9561  119.423   3.2635  124.603   3.9952 -5.179466 5.158659 
1 1 1   15    6   20 o  153.920   2.7777  238.320   8.3276  239.532   10.648  236.411   13.364  154.503   3.4458  153.336   4.3576 1.166855 5.555390 
1 1 1   15    6   21 o   61.646   2.7472   38.612   3.1936   39.490   3.9363   36.923   5.4630   62.736   3.1372   60.556   4.5108 2.180687 5.494439 
1 1 1   15    6   22 o  124.460   2.8903  156.462   7.1656  164.184   9.8666  147.843   10.424  127.764   3.8613  121.156   4.3017 6.608810 5.780507 
1 1 1   15    6   23 o   74.719   2.4962   56.626   3.6905   51.952   5.4939   60.471   4.9820   71.849   3.8232   77.589   3.2105 -5.739822 4.992417 
1 1 1   15    6   24 o   48.963   2.5154   24.016   2.4110   23.586   3.0939   24.681   3.8473   48.439   3.1936   49.488   3.8871 -1.049389 5.030727 
1 1 1   15    6   25 o   84.674   2.5141   72.504   4.2183   69.938   6.3493   74.531   5.6441   83.282   3.8119   86.066   3.2789 -2.784088 5.028121 
1 1 1   15    6   26 o   28.755   4.0605   8.5077   2.1771   7.9445   2.7048   9.5439   3.6686   27.536   5.1030   29.973   6.3174 -2.437288 8.121007 
1 1 1   15    6   27 o   43.660   3.1991   19.164   2.7168   18.596   3.4388   20.107   4.4315   42.875   4.0102   44.444   4.9855 -1.569019 6.398185 
1 1 1   15    6   28 o   20.533   4.9109   3.9842   2.0895   4.0328   2.3392   3.7923   4.6475   19.618   5.6527   21.447   8.0322 -1.829157 9.821846 
1 1 1   15    6   29 o   38.406   3.4286   14.944   2.5982   14.457   3.3836   15.645   4.0559   37.702   4.4873   39.110   5.1852 -1.408405 6.857277 
1 1 1   15    6   30 o   33.719   4.4589   12.597   2.6068   13.388   3.0824   10.610   4.8847   36.300   4.2458   31.139   7.8423 5.160501 8.917839 
1 1 1   15    6   31 o   84.881   3.3339   72.047   5.3216   69.167   6.4472   78.203   9.4264   82.558   3.9047   87.204   5.4048 -4.646317 6.667723 
1 1 1   15    6   32 f   18.766   4.6179   3.4663   2.0084   3.9334   2.3130   2.0348   4.0490   19.277   5.6425   18.255   7.3117 1.022690 9.235744 
1 1 1   15    6   33 o   15.304   6.5443   0.0000   0.0000  ?   ?    0.2070   3.5610  ?   ?    15.304   6.5443      ?      ? 
1 1 1   15    6   34 o   43.308   3.6687   18.641   2.9360   17.390   3.4859   21.694   5.4464   41.182   4.2323   45.434   5.9937 -4.252106 7.337382 
1 1 1   15    6   35 o   50.292   3.9547   25.929   3.9778   25.929   3.9778  ?   ?    50.292   3.9547  ?   ?       ?      ? 
1 1 1   15    6   36 f   44.926   4.1199   20.772   3.7018   20.772   3.7018  ?   ?    44.926   4.1199  ?   ?       ?      ? 
1 1 1   15    6   37 o   50.555   4.1177   27.238   4.1415   26.377   5.5464   28.324   6.2264   49.796   5.5691   51.315   6.0669 -1.518581 8.235420 
1 1 1   15    6   38 o   49.310   5.5258   26.004   5.4495   26.004   5.4495  ?   ?    49.310   5.5258  ?   ?       ?      ? 
1 1 1   15    6   39 o   60.259   3.6102   38.172   4.0978   37.260   5.0004   40.039   7.1502   59.771   4.1830   60.747   5.8852 -0.9759407 7.220339 
1 1 1   15    6   40 o   23.361   4.6195   4.9630   2.3991   1.7563   2.9550   11.164   4.1092   15.650   6.2555   31.073   6.7990 -15.42226 9.238945 
1 1 1   15    6   41 o   29.788   4.6997   9.7519   2.6385   8.1829   3.2535   12.767   4.5097   26.664   6.2106   32.911   7.0553 -6.246380 9.399461 
1 1 1   15    6   42 o   25.760   4.8030   7.4016   2.4462   5.8228   3.0344   10.333   4.1343   22.263   6.4456   29.257   7.1223 -6.994524 9.605929 
1 1 1   15    6   43 o   19.130   4.6265   4.2063   2.2140   5.2936   2.7487   2.1977   3.7360   21.287   6.1256   16.973   6.9350 4.313244 9.252940 
1 1 1   15    6   44 o   18.405   4.6403   3.7661   2.2098   4.8473   2.9985   2.4808   3.2694   20.196   6.5253   16.613   6.5993 3.583611 9.280600 
1 1 1   15    6   45 o   19.328   4.4497   3.9964   2.1085   1.7237   2.7839   7.0545   3.2293   14.805   6.0075   23.851   6.5657 -9.045801 8.899383 
1 1 1   15    6   46 o   16.843   6.1601   3.1914   2.7080   3.1914   2.7080  ?   ?    16.843   6.1601  ?   ?       ?      ? 
1 1 1   15    6   47 o   12.500   3.8758   0.2963   1.8144   0.7240   2.2403  -0.5191   3.0930   12.384   5.2390   12.617   5.7131 -0.2332907 7.751553 
1 1 1   15    7    0 o   9.7455   3.9713   1.2231   1.7275   1.2231   1.7275   1.2231   1.7275   9.7455   5.6162   9.7455   5.6162 -0.000000 0.000000 
1 1 1   15    7    1 o   30.666   3.2128   9.7759   1.8513   10.492   2.3843   8.6884   2.9379   32.362   3.6837   28.971   5.2648 3.390963 6.425616 
1 1 1   15    7    2 f  147.782   2.6308  217.128   7.6388  210.234   9.8462  227.551   12.107  144.881   3.3980  150.683   4.0172 -5.802124 5.261623 
1 1 1   15    7    3 o   99.393   2.7101   98.985   5.3864   98.861   7.5468   99.113   7.6902   99.332   3.7988   99.455   3.8662 -0.1229553 5.420161 
1 1 1   15    7    4 o  281.771   4.5814  793.576   22.404  788.619   25.865  808.469   44.833  280.416   4.6119  283.126   7.9176 -2.709351 9.162822 
1 1 1   15    7    5 o  271.852   4.6688  757.750   21.748  771.804   25.112  715.584   43.497  277.422   4.5259  266.281   8.1675 11.14047 9.337676 
1 1 1   15    7    6 o  151.028   2.9908  228.777   9.0291  236.139   12.727  221.314   12.812  153.483   4.1459  148.573   4.3117 4.910706 5.981602 
1 1 1   15    7    7 o   36.565   3.0493   13.766   2.1649   11.497   3.3119   15.459   2.8608   33.849   4.8921   39.281   3.6415 -5.431133 6.098585 
1 1 1   15    7    8 o   66.661   2.5374   45.548   3.2948   38.921   5.0395   50.495   4.3544   62.311   4.0438   71.011   3.0660 -8.699337 5.074747 
1 1 1   15    7    9 o   42.108   2.8322   18.154   2.3344   14.968   3.4590   20.819   3.1635   38.630   4.4772   45.586   3.4698 -6.956165 5.664340 
1 1 1   15    7   10 o  132.732   2.6126  176.571   6.8204  176.490   10.658  176.627   8.8757  132.680   4.0165  132.784   3.3422 -0.1036377 5.225163 
1 1 1   15    7   11 o  143.562   2.6456  206.896   7.4614  204.803   11.675  208.341   9.7012  142.916   4.0844  144.208   3.3636 -1.291687 5.291178 
1 1 1   15    7   12 o  140.135   2.6590  197.449   7.3294  193.402   11.390  200.310   9.5754  138.874   4.1008  141.395   3.3860 -2.521713 5.318046 
1 1 1   15    7   13 o   67.862   2.2776   45.964   3.0817   44.086   4.1675   48.231   4.5778   66.340   3.1410   69.383   3.2989 -3.042480 4.555118 
1 1 1   15    7   14 o  147.866   3.3685  215.363   8.7602  228.322   17.349  210.929   10.149  150.656   5.7579  145.075   3.4978 5.581665 6.737093 
1 1 1   15    7   15 o  150.994   2.7382  229.184   8.1219  225.605   12.692  231.665   10.570  149.953   4.2318  152.036   3.4760 -2.082413 5.476422 
1 1 1   15    7   16 o   92.811   2.2499   86.270   4.1718   85.332   5.7543   87.309   6.0569   92.283   3.1177   93.338   3.2446 -1.054688 4.499739 
1 1 1   15    7   17 o  139.748   2.6264  194.279   7.1886  188.084   9.2049  203.964   11.509  136.958   3.3605  142.537   4.0373 -5.578934 5.252841 
1 1 1   15    7   18 o  143.178   2.7752  208.611   7.6736  217.408   9.7825  194.538   12.372  147.236   3.3220  139.120   4.4466 8.117035 5.550488 
1 1 1   15    7   19 o  174.182   2.9160  306.915   9.8701  314.141   12.635  295.600   15.810  176.932   3.5705  171.431   4.6112 5.500061 5.831935 
1 1 1   15    7   20 o  155.560   2.7808  243.066   8.4183  242.846   10.732  243.418   13.573  155.553   3.4495  155.567   4.3626 -0.1446533E-01 5.561573 
1 1 1   15    7   21 o   76.402   2.7309   58.233   4.1557   53.644   5.5776   63.960   6.2306   73.050   3.8177   79.755   3.9061 -6.705177 5.461890 
1 1 1   15    7   22 o   87.684   2.7307   77.152   4.7755   74.913   6.4779   79.817   7.0676   86.308   3.7528   89.059   3.9679 -2.750778 5.461473 
1 1 1   15    7   23 o   74.535   2.5117   56.574   3.6951   49.931   5.4698   62.151   5.0115   70.417   3.8839   78.652   3.1859 -8.234833 5.023349 
1 1 1   15    7   24 o   23.450   4.2900   5.8677   2.0371   4.9574   3.0159   6.6314   2.7625   21.847   6.4586   25.052   5.6483 -3.204868 8.579990 
1 1 1   15    7   25 o   17.921   4.2538   3.0825   1.8077   3.5109   2.5433   2.6451   2.5698   18.728   6.0055   17.115   6.0262 1.613508 8.507696 
1 1 1   15    7   26 o   63.455   2.5654   40.709   3.2459   39.205   4.7233   42.056   4.4682   62.316   3.7898   64.594   3.4587 -2.277267 5.130781 
1 1 1   15    7   27 o   47.045   3.0930   22.234   2.8790   21.122   3.7661   23.799   4.4658   45.678   4.1225   48.412   4.6122 -2.734238 6.186076 
1 1 1   15    7   28 o   32.352   3.9342   11.190   2.3765   12.067   3.0280   9.7830   3.8349   34.479   4.3911   30.225   6.5293 4.254421 7.868491 
1 1 1   15    7   29 o   57.312   2.9694   33.363   3.3576   33.463   4.4072   33.224   5.1835   57.486   3.8333   57.138   4.5360 0.3482704 5.938780 
1 1 1   15    7   30 o   25.449   4.3157   7.0701   2.1215   7.5203   2.6626   6.2875   3.5108   26.676   5.1753   24.221   6.9078 2.455118 8.631399 
1 1 1   15    7   31 o   80.381   3.3865   65.348   5.1164   63.918   6.2212   68.338   8.9938   79.337   3.9208   81.425   5.5228 -2.088219 6.772993 
1 1 1   15    7   32 o   49.282   4.2801   25.773   4.1405   29.620   5.6752   21.395   6.0542   53.523   5.3017   45.042   6.7207 8.481197 8.560104 
1 1 1   15    7   33 o   65.563   4.0367   44.915   5.2821   46.804   7.3523   42.901   7.5935   67.097   5.4789   64.030   5.9297 3.067665 8.073328 
1 1 1   15    7   34 o   42.579   4.4174   21.356   3.1654   24.548   3.8488   14.686   5.5647   49.012   3.9264   36.147   7.9144 12.86563 8.834838 
1 1 1   15    7   35 o   40.375   4.2334   16.790   3.4184   16.790   3.4184  ?   ?    40.375   4.2334  ?   ?       ?      ? 
1 1 1   15    7   36 o   48.808   3.8842   26.369   3.4109   28.534   4.1389   21.789   6.0214   52.699   3.9270   44.917   6.7028 7.781113 7.768435 
1 1 1   15    7   37 o   20.750   5.2721   4.4436   2.7065   4.8444   3.2750   3.5803   4.8066   21.046   6.8214   20.453   8.0404 0.5934315 10.54414 
1 1 1   15    7   38 o   21.003   5.3564   4.7250   2.8304   5.7025   3.2421   1.5924   5.8037   22.478   6.7076   19.528   8.3529 2.949385 10.71271 
1 1 1   15    7   39 o   30.893   7.2152   11.161   4.3817   11.161   4.3817  ?   ?    30.893   7.2152  ?   ?       ?      ? 
1 1 1   15    7   40 o   34.393   4.8976   14.059   3.2551   17.017   4.3586   10.327   4.8948   39.676   5.4928   29.110   8.1101 10.56614 9.795106 
1 1 1   15    7   41 f   14.656   4.4192  -0.1499   2.5117  -4.0058   3.8832   2.6236   3.2934   12.138   5.7913   17.174   6.6766 -5.036195 8.838370 
1 1 1   15    7   42 o   21.393   4.5303   4.1566   2.6045  -1.0107   3.5501   10.179   3.8328   13.491   6.1143   29.294   6.6866 -15.80315 9.060619 
1 1 1   15    7   43 f   22.892   4.8167   6.2215   2.5891   9.2411   3.5917   2.9551   3.7356   27.898   6.5433   17.887   7.0702 10.01173 9.633408 
1 1 1   15    7   44 o   19.218   4.7024   3.7556   2.4154   0.9069   3.3088   7.0056   3.5342   14.705   6.2989   23.732   6.9840 -9.027196 9.404868 
1 1 1   15    7   45 o   15.188   6.5535   1.0183   3.6295   1.0183   3.6295  ?   ?    15.188   6.5535  ?   ?       ?      ? 
1 1 1   15    7   46 o   15.585   4.4951   1.6898   2.2169   3.8962   3.5340   0.2582   2.8467   18.222   6.9563   12.949   5.6951 5.273189 8.990230 
1 1 1   15    7   47 o   28.986   4.8551   10.743   2.8315   14.402   4.1668   7.6033   3.8595   34.212   6.3278   23.761   7.3653 10.45097 9.710219 
1 1 1   15    8    0 o  129.258   2.2946  167.511   8.3773  167.511   8.3773  167.511   8.3773  129.258   3.2451  129.258   3.2451 -0.000000 0.000000 
1 1 1   15    8    1 o  147.621   2.4036  218.322   7.0908  207.406   9.9917  229.399   10.064  143.897   3.4718  151.344   3.3250 -7.447449 4.807192 
1 1 1   15    8    2 o  215.564   3.1380  465.938   13.258  465.943   17.124  465.930   20.947  215.624   3.9707  215.504   4.8601 0.1192017 6.275902 
1 1 1   15    8    3 f   61.376   3.3467   38.527   3.7994   39.824   4.6155   35.800   6.6914   63.048   3.6603   59.703   5.6038 3.344261 6.693360 
1 1 1   15    8    4 o  131.833   3.5629  178.518   8.7381  186.301   10.697  162.910   15.148  136.345   3.9228  127.321   5.9488 9.024002 7.125783 
1 1 1   15    8    5 o  197.532   3.7556  386.507   12.911  381.218   14.899  402.456   25.873  195.046   3.8193  200.018   6.4676 -4.972656 7.511135 
1 1 1   15    8    6 o   41.743   4.3061   21.186   2.7255   24.232   3.1602   12.344   5.3845   49.189   3.2123   34.298   7.9906 14.89093 8.612105 
1 1 1   15    8    7 o  212.782   3.1559  455.429   13.124  460.445   16.907  447.823   20.819  214.330   3.9442  211.234   4.9278 3.095764 6.311883 
1 1 1   15    8    8 o   64.155   2.5395   41.412   3.1767   42.033   4.0794   40.455   5.0635   64.783   3.1485   63.526   3.9853 1.257183 5.078972 
1 1 1   15    8    9 o  135.699   2.8816  184.792   7.8135  191.176   10.958  178.189   11.144  138.094   3.9676  133.303   4.1801 4.791168 5.763226 
1 1 1   15    8   10 o  241.306   3.3284  581.050   15.805  602.541   24.868  566.488   20.470  244.957   5.0760  237.654   4.3068 7.303375 6.656872 
1 1 1   15    8   11 o  153.061   2.7500  233.725   8.3000  241.536   12.958  228.291   10.809  155.190   4.1748  150.932   3.5806 4.257248 5.499940 
1 1 1   15    8   12 o  231.872   3.2800  534.226   14.989  570.433   23.592  509.718   19.410  238.335   4.9494  225.410   4.3055 12.92538 6.560015 
1 1 1   15    8   13 o   40.366   3.1888   16.397   2.5569   14.066   3.5845   18.812   3.6484   37.428   4.7885   43.304   4.2125 -5.876301 6.377644 
1 1 1   15    8   14 o  149.730   3.5092  229.055   9.1009  217.425   17.943  233.083   10.560  146.955   6.1049  152.504   3.4623 -5.548767 7.018308 
1 1 1   15    8   15 o   86.011   3.4198   77.570   5.1054   67.675   9.8038   81.252   5.9802   81.979   5.9794   90.043   3.3208 -8.063637 6.839640 
1 1 1   15    8   16 o  216.987   3.1846  473.173   13.584  471.949   21.248  474.019   17.665  216.658   4.9036  217.316   4.0645 -0.6579590 6.369103 
1 1 1   15    8   17 o  111.350   2.5485  124.751   5.6186  121.782   8.5188  127.037   7.4748  110.146   3.8670  112.554   3.3206 -2.407379 5.097072 
1 1 1   15    8   18 o   71.621   2.9290   51.202   4.1493   49.431   5.4359   53.674   6.4226   70.167   3.8735   73.075   4.3946 -2.907951 5.858017 
1 1 1   15    8   19 o  124.321   2.8239  153.967   6.9874  135.354   9.4389  176.533   10.393  116.068   4.0661  132.575   3.9198 -16.50721 5.647830 
1 1 1   15    8   20 o  123.979   2.6190  155.307   6.4133  148.184   9.7474  160.744   8.5163  121.409   4.0143  126.549   3.3648 -5.140099 5.237998 
1 1 1   15    8   21 o  101.579   3.3835  106.752   6.5780   93.977   10.632  114.676   8.3731   96.383   5.5153  106.774   3.9210 -10.39036 6.767041 
1 1 1   15    8   22 o   74.129   3.4528   59.490   4.7492   41.373   7.4982   71.627   6.1372   63.860   5.8708   84.398   3.6359 -20.53862 6.905512 
1 1 1   15    8   23 o   66.165   3.4492   51.471   3.8402   28.699   6.6042   63.104   4.7202   53.065   6.2227   79.264   2.9775 -26.19908 6.898351 
1 1 1   15    8   24 o   27.069   4.8655   7.5293   2.4567   8.4024   4.5866   7.1780   2.9093   28.084   7.8592   26.054   5.7380 2.030312 9.730941 
1 1 1   15    8   25 o   71.202   3.3202   52.020   4.1980   49.950   7.9767   52.814   4.9370   69.987   5.6987   72.417   3.4087 -2.430374 6.640380 
1 1 1   15    8   26 o   79.470   3.2196   61.956   4.6831   69.370   8.7846   59.012   5.5353   82.471   5.3258   76.468   3.6194 6.003120 6.439285 
1 1 1   15    8   27 o   52.232   3.4826   26.881   3.3279   29.970   6.2399   25.653   3.9340   54.095   5.7676   50.370   3.9051 3.724564 6.965275 
1 1 1   15    8   28 o   18.144   4.6980   2.8895   2.1818   1.2230   4.0192   3.5858   2.5979   17.439   7.1704   18.849   6.0721 -1.409641 9.396064 
1 1 1   15    8   29 o   62.534   4.0112   43.928   4.5135   29.417   7.4173   52.460   5.6877   53.125   6.9810   71.943   3.9529 -18.81807 8.022491 
1 1 1   15    8   30 o   81.170   3.5830   68.283   5.5449   64.586   9.2232   70.375   6.9388   79.123   5.8284   83.218   4.1691 -4.095650 7.165988 
1 1 1   15    8   31 o   55.325   5.8831   0.0000   0.0000  ?   ?    31.739   6.5097  ?   ?    55.325   5.8831      ?      ? 
1 1 1   15    8   32 o   46.530   6.2546   0.0000   0.0000  ?   ?    22.692   5.8206  ?   ?    46.530   6.2546      ?      ? 
1 1 1   15    8   33 o   20.799   5.4186   3.9808   2.9716   3.6795   4.4052   4.2324   4.0255   20.621   7.7972   20.977   7.5264 -0.3557453 10.83712 
1 1 1   15    8   34 o   40.190   7.2443   17.800   5.6104   17.800   5.6104  ?   ?    40.190   7.2443  ?   ?       ?      ? 
1 1 1   15    8   35 o   26.994   8.0321   8.2822   4.6534   8.2822   4.6534  ?   ?    26.994   8.0321  ?   ?       ?      ? 
1 1 1   15    8   36 o   16.324   4.7853   0.7610   2.7070  -1.8571   4.0422   2.8900   3.6450   14.207   6.4646   18.440   7.0574 -4.233536 9.570698 
1 1 1   15    8   37 o   54.117   6.6399   0.0000   0.0000  ?   ?    32.091   7.1866  ?   ?    54.117   6.6399      ?      ? 
1 1 1   15    8   38 o   27.034   9.3116   0.0000   0.0000  ?   ?    8.7277   6.1071  ?   ?    27.034   9.3116      ?      ? 
1 1 1   15    8   39 o   33.007   8.4964   13.422   5.6409   13.422   5.6409  ?   ?    33.007   8.4964  ?   ?       ?      ? 
1 1 1   15    8   40 o   35.155   6.2202   15.321   4.3389   14.165   5.7568   16.842   6.6019   33.819   8.5115   36.492   9.0729 -2.673100 12.44039 
1 1 1   15    8   41 o   24.483   5.5001   6.5093   3.4961   1.1488   4.8532   12.292   5.0406   17.484   7.5616   31.482   7.9892 -13.99783 11.00021 
1 1 1   15    8   42 o   21.318   5.4892   5.0030   3.1791   7.5135   4.4765   2.4486   4.5155   24.492   7.9765   18.145   7.5432 6.347427 10.97837 
1 1 1   15    8   43 o   16.334   4.7711   1.8250   2.5367   1.4464   3.5166   2.2357   3.6626   15.781   6.6145   16.887   6.8776 -1.105542 9.542139 
1 1 1   15    8   44 o   11.256   3.6909  -1.7346   1.9673  -0.9989   3.0298  -2.2709   2.5869   12.281   5.5905   10.232   4.8207 2.048533 7.381865 
1 1 1   15    8   45 o   15.044   6.5543   0.7520   3.6971   0.7520   3.6971  ?   ?    15.044   6.5543  ?   ?       ?      ? 
1 1 1   15    8   46 o   17.548   4.7227   3.4882   2.2744   3.9903   3.5058   3.1233   2.9888   18.304   6.9457   16.791   6.4009 1.512989 9.445322 
1 1 1   15    8   47 o   15.303   4.4925   1.8993   2.2750   0.5238   3.8402   2.6432   2.8239   14.682   6.5180   15.925   6.1843 -1.242839 8.984974 
1 1 1   15    9    0 o   44.192   2.4392   19.900   3.0123   19.900   3.0123   19.900   3.0123   44.192   3.4496   44.192   3.4496 -0.000000 0.000000 
1 1 1   15    9    1 o   43.902   2.4991   19.301   2.1922   18.166   3.0684   20.485   3.1331   42.583   3.6029   45.222   3.4642 -2.639194 4.998131 
1 1 1   15    9    2 o   89.958   2.1960   81.065   3.9460   75.960   5.5521   86.276   5.6093   87.092   3.1875   92.824   3.0215 -5.732460 4.391971 
1 1 1   15    9    3 o  208.077   3.9553  436.065   14.202  437.209   16.384  432.610   28.481  208.864   3.9222  207.290   6.8698 1.574158 7.910591 
1 1 1   15    9    4 o  154.680   3.0009  239.945   9.2813  244.180   13.068  235.635   13.184  156.063   4.1869  153.297   4.3000 2.765717 6.001710 
1 1 1   15    9    5 o   95.537   3.0925   90.315   5.1450   89.086   5.9385   94.015   10.302   94.316   3.1482   96.757   5.3239 -2.441559 6.185033 
1 1 1   15    9    6 o  126.483   3.2890  161.306   7.1753  162.096   8.2802  158.923   14.377  127.214   3.2544  125.752   5.7165 1.462257 6.577963 
1 1 1   15    9    7 o  100.595   3.1450  101.260   5.4899  101.011   6.3425  102.004   10.963  100.426   3.1578  100.765   5.4398 -0.3383865 6.289919 
1 1 1   15    9    8 o  186.608   3.6359  342.630   11.802  335.629   13.593  364.062   23.784  183.001   3.7139  190.214   6.2520 -7.212372 7.271852 
1 1 1   15    9    9 o  123.850   2.5652  152.805   6.2231  149.347   7.9861  158.150   9.9298  122.102   3.2703  125.599   3.9530 -3.496933 5.130368 
1 1 1   15    9   10 o   67.951   2.5093   46.539   3.2903   47.323   4.1596   45.229   5.3784   68.739   3.0256   67.163   4.0040 1.575928 5.018559 
1 1 1   15    9   11 o   65.929   2.5465   43.812   3.2470   44.568   4.1185   42.570   5.2783   66.705   3.0871   65.154   4.0507 1.551201 5.092976 
1 1 1   15    9   12 o   19.783   4.2734   3.6940   1.8001   2.9238   2.2480   5.0707   3.0054   17.364   5.6525   22.201   6.4106 -4.837439 8.546757 
1 1 1   15    9   13 o   46.476   3.5492   21.956   3.2241   20.383   5.0273   23.054   4.2020   45.021   5.5833   47.931   4.3833 -2.910194 7.098334 
1 1 1   15    9   14 o  143.147   3.4997  211.607   8.7056  194.154   16.924  217.887   10.152  138.850   6.0944  147.444   3.4425 -8.593979 6.999474 
1 1 1   15    9   15 o  138.222   3.3813  192.328   8.1542  191.297   16.094  192.684   9.4579  137.807   5.8394  138.638   3.4110 -0.8307648 6.762654 
1 1 1   15    9   16 o  220.597   3.1924  487.417   13.870  498.431   21.691  479.798   18.040  222.607   4.8720  218.586   4.1266 4.021149 6.384761 
1 1 1   15    9   17 o  177.646   3.1469  316.803   11.173  303.582   15.488  331.152   16.135  173.785   4.4561  181.507   4.4447 -7.721985 6.293813 
1 1 1   15    9   18 o  175.467   3.1466  309.128   11.029  301.185   15.159  318.062   16.077  173.090   4.3789  177.843   4.5201 -4.752686 6.293287 
1 1 1   15    9   19 o   83.605   2.8643   69.183   4.7054   64.914   6.0357   75.798   7.5134   80.396   3.7538   86.813   4.3273 -6.417809 5.728551 
1 1 1   15    9   20 o   47.550   4.0345   24.018   3.4593   13.975   4.8344   34.557   4.9521   36.502   6.8741   58.597   4.2256 -22.09481 8.069001 
1 1 1   15    9   21 o   81.627   3.3367   68.149   5.2945   62.943   8.3651   71.629   6.8385   78.895   5.3014   84.358   4.0533 -5.462067 6.673343 
1 1 1   15    9   22 o   14.195   4.0531   0.9184   1.7739   1.1490   2.3998   0.6405   2.6338   14.305   5.6629   14.086   5.8003 0.2187090 8.106265 
1 1 1   15    9   23 o  123.643   3.5501  155.934   8.2470  151.847   14.266  157.985   10.107  122.131   5.8403  125.154   4.0378 -3.023346 7.100236 
1 1 1   15    9   24 o   25.678   4.7855   7.4092   2.4261   5.0817   4.4742   8.3785   2.8875   23.083   7.9683   28.274   5.3019 -5.191912 9.570964 
1 1 1   15    9   25 o   24.800   4.8789   6.1675   2.3395   7.5116   4.3373   5.6161   2.7782   26.593   7.7086   23.007   5.9827 3.585054 9.757781 
1 1 1   15    9   26 o  113.352   3.3866  133.864   6.7026  123.778   12.932  137.569   7.8376  109.889   5.8841  116.815   3.3547 -6.926559 6.773190 
1 1 1   15    9   27 o   95.548   3.2763   93.450   5.5687   91.221   10.593   94.302   6.5463   94.402   5.6105   96.695   3.3851 -2.292290 6.552550 
1 1 1   15    9   28 o   84.781   3.4437   73.306   5.5040   73.363   9.5182   73.277   6.7462   84.526   5.6304   85.037   3.9666 -0.5116119 6.887320 
1 1 1   15    9   29 o   16.073   4.6347   1.1237   2.2059   1.6233   3.9649   0.8997   2.6548   17.765   7.1855   14.381   5.8559 3.384062 9.269418 
1 1 1   15    9   30 o   48.226   4.4214   24.240   4.2429   22.087   6.0995   26.258   5.9059   46.034   6.6250   50.417   5.8570 -4.383244 8.842838 
1 1 1   15    9   31 o   26.876   7.9142   0.0000   0.0000  ?   ?    7.9165   4.5370  ?   ?    26.876   7.9142      ?      ? 
1 1 1   15    9   32 o   65.801   3.6373   46.292   4.4017   49.212   5.3823   40.395   7.6486   69.502   3.8721   62.100   6.1584 7.402439 7.274503 
1 1 1   15    9   33 o   52.181   3.6614   27.951   3.6018   27.336   4.3954   29.208   6.2845   51.626   4.2569   52.736   5.9584 -1.109619 7.322855 
1 1 1   15    9   34 o   34.554   7.5259   13.400   5.0563   13.400   5.0563  ?   ?    34.554   7.5259  ?   ?       ?      ? 
1 1 1   15    9   35 o   65.113   3.5968   43.132   4.3557   41.262   5.2255   47.387   7.8845   63.329   4.1257   66.898   5.8930 -3.568748 7.193664 
1 1 1   15    9   36 o   23.740   5.1906   6.3425   2.5653   6.6021   2.9914   5.6209   4.9870   24.340   6.1413   23.141   8.3697 1.199345 10.38114 
1 1 1   15    9   37 o   24.135   5.8061   6.4251   3.3316   5.2954   4.3704   7.9924   5.1477   22.177   7.8536   26.093   8.5536 -3.916246 11.61220 
1 1 1   15    9   38 o   46.360   4.2589   23.679   3.5748   24.298   4.2894   22.271   6.4681   48.191   4.4504   44.529   7.2628 3.661613 8.517835 
1 1 1   15    9   39 o   37.111   4.6325   14.689   3.1618   13.137   3.8062   18.144   5.6795   34.884   5.4554   39.338   7.4885 -4.453449 9.264925 
1 1 1   15    9   40 f   51.842   5.0463   28.821   5.2322   28.821   5.2322  ?   ?    51.842   5.0463  ?   ?       ?      ? 
1 1 1   15    9   41 o   22.892   5.3243   5.3538   2.9828   2.1973   3.8308   10.214   4.7536   17.209   7.0254   28.575   8.0024 -11.36565 10.64867 
1 1 1   15    9   42 o   19.268   5.3019   3.6326   2.9636   2.4490   4.0901   4.9409   4.3002   17.669   7.2439   20.866   7.7437 -3.196714 10.60371 
1 1 1   15    9   43 o   19.778   5.2451   4.3517   2.8128   4.7931   3.7221   3.7641   4.2948   20.311   7.2422   19.245   7.5892 1.066181 10.49026 
1 1 1   15    9   44 o   19.339   7.2163   4.3724   3.7446   4.3724   3.7446  ?   ?    19.339   7.2163  ?   ?       ?      ? 
1 1 1   15    9   45 o   18.321   7.3032   3.4822   4.0168   3.4822   4.0168  ?   ?    18.321   7.3032  ?   ?       ?      ? 
1 1 1   15    9   46 o   23.059   5.1163   7.0175   2.6262   8.2238   3.9212   6.0361   3.5366   24.689   7.3786   21.428   7.0898 3.261484 10.23269 
1 1 1   15    9   47 o   21.087   4.8909   5.6516   2.4912   8.1890   3.6612   3.4641   3.3994   24.768   7.0511   17.405   6.7799 7.363153 9.781820 
1 1 1   15   10    0 o  219.526   2.8678  482.997   17.793  482.997   17.793  482.997   17.793  219.526   4.0557  219.526   4.0557 -0.000000 0.000000 
1 1 1   15   10    1 o  206.819   2.7415  428.802   11.337  439.403   16.004  418.125   16.061  209.392   3.8215  204.246   3.9318 5.145813 5.482974 
1 1 1   15   10    2 o  135.508   2.3387  183.912   6.3379  181.128   8.9271  186.741   8.9995  134.473   3.3193  136.542   3.2955 -2.069107 4.677399 
1 1 1   15   10    3 o   99.228   2.5259   99.391   4.8802  102.048   6.2720   95.314   7.7693  100.945   3.1066   97.512   3.9838 3.433441 5.051893 
1 1 1   15   10    4 o  129.616   3.4745  169.402   8.4755  170.953   10.387  166.313   14.662  130.591   3.9768  128.642   5.6987 1.948425 6.949084 
1 1 1   15   10    5 o   38.714   3.0477   15.189   2.3350   13.395   3.4162   16.761   3.1988   36.537   4.6750   40.892   3.9113 -4.355156 6.095415 
1 1 1   15   10    6 o   84.920   2.2513   72.363   3.8162   76.641   5.3551   67.949   5.4397   87.480   3.0608   82.360   3.3024 5.119713 4.502651 
1 1 1   15   10    7 o   54.213   3.8088   31.587   3.1965   32.931   3.5800   26.300   7.0994   57.341   3.1217   51.086   6.9486 6.255211 7.617554 
1 1 1   15   10    8 o  121.041   2.6321  147.592   6.1857  150.066   7.8915  143.650   9.9615  122.397   3.2237  119.685   4.1615 2.712738 5.264105 
1 1 1   15   10    9 o  286.506   3.7684  824.713   21.142  824.526   27.262  824.996   33.490  286.603   4.7560  286.409   5.8466 0.1942749 7.536716 
1 1 1   15   10   10 f  224.789   3.2406  509.257   14.234  517.446   18.357  496.909   22.542  227.155   4.0407  222.422   5.0673 4.732285 6.481145 
1 1 1   15   10   11 o  125.890   2.5826  157.350   6.3698  151.707   8.1553  166.178   10.201  123.049   3.3138  128.731   3.9620 -5.681648 5.165141 
1 1 1   15   10   12 o  186.263   3.2381  348.651   12.047  366.387   16.959  330.581   17.118  191.072   4.4378  181.454   4.7168 9.618225 6.476238 
1 1 1   15   10   13 o  172.736   2.8843  300.173   9.7330  303.419   12.527  295.230   15.459  173.977   3.6003  171.495   4.5073 2.481934 5.768661 
1 1 1   15   10   14 o  271.018   3.9819  739.735   21.567  773.352   30.509  706.159   30.491  277.216   5.5028  264.821   5.7569 12.39517 7.963882 
1 1 1   15   10   15 o   75.320   2.5292   56.392   3.6732   55.028   4.5922   58.814   6.1205   74.096   3.0988   76.544   3.9980 -2.447769 5.058328 
1 1 1   15   10   16 o   15.910   4.3929   1.7386   1.5991   1.9450   1.7270   0.4973   4.2344   14.515   4.9544   17.304   7.2557 -2.788777 8.785854 
1 1 1   15   10   17 f  194.850   4.0461  400.962   13.266  417.980   15.300  349.416   26.627  204.059   3.7488  185.642   7.1716 18.41708 8.092294 
1 1 1   15   10   18 o  259.390   4.6034  694.665   20.387  707.834   23.515  654.802   40.912  265.291   4.4319  253.489   8.0698 11.80154 9.206763 
1 1 1   15   10   19 o  132.278   2.6241  175.478   6.7794  174.352   8.6850  177.236   10.846  131.800   3.2948  132.755   4.0851 -0.9552460 5.248179 
1 1 1   15   10   20 o   78.227   3.4443   64.151   4.8889   67.957   5.9015   55.823   8.7287   82.232   3.5883   74.222   5.8801 8.010468 6.888538 
1 1 1   15   10   21 o   91.700   3.2396   84.533   5.5253   84.012   6.6748   85.668   9.8483   91.400   3.6514   92.000   5.3523 -0.6001740 6.479184 
1 1 1   15   10   22 o   65.073   3.3461   42.108   4.2313   45.747   6.9701   39.984   5.3246   67.191   5.1868   62.955   4.2289 4.236015 6.692263 
1 1 1   15   10   23 o  131.704   2.9053  175.119   7.6516  178.456   10.807  171.764   10.835  132.976   4.0636  130.432   4.1535 2.543869 5.810699 
1 1 1   15   10   24 o   85.061   2.7681   73.058   4.7063   75.800   6.6439   70.297   6.6674   86.680   3.8325   83.442   3.9952 3.237740 5.536206 
1 1 1   15   10   25 o   60.695   2.8848   37.305   3.4969   39.394   4.9299   35.190   4.9609   62.429   3.9484   58.961   4.2069 3.467369 5.769614 
1 1 1   15   10   26 o   64.104   2.7786   41.727   3.5471   44.684   4.9223   38.533   5.1159   66.517   3.7001   61.692   4.1464 4.824863 5.557218 
1 1 1   15   10   27 o   26.393   4.2171   7.4417   2.1760   7.7251   3.0509   7.1482   3.1043   26.930   5.8291   25.855   6.0955 1.075155 8.434121 
1 1 1   15   10   28 o   82.060   2.7813   68.235   4.5647   67.883   6.4437   68.589   6.4672   81.847   3.9364   82.273   3.9303 -0.4260254 5.562642 
1 1 1   15   10   29 o   40.991   3.2514   17.130   2.6636   16.299   3.7512   17.975   3.7827   39.972   4.6923   42.010   4.5022 -2.038105 6.502836 
1 1 1   15   10   30 o   25.017   5.3682   6.7213   2.9443   7.6845   4.0706   5.6644   4.2639   26.570   7.3937   23.464   7.7847 3.105902 10.73633 
1 1 1   15   10   31 o   37.602   4.9132   15.245   3.6027   16.133   4.9735   14.265   5.2259   39.224   6.3398   35.980   7.5077 3.243500 9.826485 
1 1 1   15   10   32 f   25.398   4.8815   7.2880   2.5123   8.0404   3.0942   5.8324   4.3039   27.265   5.8433   23.531   7.8212 3.734093 9.762952 
1 1 1   15   10   33 o   15.160   5.9712   1.5257   2.6558   1.5257   2.6558  ?   ?    15.160   5.9712  ?   ?       ?      ? 
1 1 1   15   10   34 o   50.527   6.2323   27.171   6.2980   27.171   6.2980  ?   ?    50.527   6.2323  ?   ?       ?      ? 
1 1 1   15   10   35 o   77.736   3.3745   60.425   4.9856   55.516   6.0633   70.672   8.7603   73.423   4.1290   82.048   5.3385 -8.625130 6.748992 
1 1 1   15   10   36 o   73.376   4.1323   57.388   6.0375   50.489   8.2659   65.278   8.8396   68.511   6.0325   78.241   5.6490 -9.730080 8.264544 
1 1 1   15   10   37 o   20.787   5.6977   3.8090   3.1844   3.3349   3.8344   4.8627   5.7170   19.069   7.2557   22.504   8.7869 -3.434973 11.39539 
1 1 1   15   10   38 o   30.902   5.1282   10.797   2.9086   10.306   3.4601   11.979   5.3703   30.414   5.8988   31.389   8.3903 -0.9752197 10.25632 
1 1 1   15   10   39 f   31.041   5.1342   11.825   3.0156   12.896   3.5974   9.2937   5.5305   34.690   5.1851   27.392   8.8631 7.298098 10.26839 
1 1 1   15   10   40 o   24.439   7.3438   7.1308   3.8772   7.1308   3.8772  ?   ?    24.439   7.3438  ?   ?       ?      ? 
1 1 1   15   10   41 o   26.914   5.4988   8.3207   3.1327   5.6886   3.9530   12.765   5.1367   21.934   7.4955   31.895   8.0477 -9.960476 10.99770 
1 1 1   15   10   42 o   22.571   5.2999   6.3226   2.9240   7.8436   3.6854   3.7386   4.8036   25.407   7.0229   19.736   7.9393 5.671190 10.59971 
1 1 1   15   10   43 o   23.465   5.9770   5.4265   3.9641   12.835   6.1819   0.2531   5.1661   30.180   9.3147   16.750   7.4923 13.42977 11.95406 
1 1 1   15   10   44 f   19.919   6.9520   4.8444   3.4136   4.8444   3.4136  ?   ?    19.919   6.9520  ?   ?       ?      ? 
1 1 1   15   10   45 o   19.877   4.4685   4.3186   2.5189   8.5638   3.3715  -1.0440   3.7894   26.260   6.4563   13.493   6.1794 12.76661 8.936923 
1 1 1   15   10   46 o   16.287   4.6922   2.3527   2.4791   3.6914   3.3804   0.7950   3.6465   17.856   6.8073   14.718   6.4598 3.137941 9.384457 
1 1 1   15   10   47 o   21.278   4.9292   6.0794   2.4167   6.2503   3.4711   5.9187   3.3668   21.518   7.0238   21.038   6.9175 0.4797592 9.858326 
1 1 1   15   11    0 o   98.714   2.2809   97.835   6.3536   97.835   6.3536   97.835   6.3536   98.714   3.2257   98.714   3.2257 -0.000000 0.000000 
1 1 1   15   11    1 o  143.395   2.3736  206.002   6.8063  207.290   9.5679  204.683   9.6842  143.851   3.3256  142.939   3.3875 0.9120636 4.747125 
1 1 1   15   11    2 o  187.950   2.9655  353.533   10.909  350.882   14.026  357.591   17.356  187.112   3.7480  188.788   4.5968 -1.675507 5.931083 
1 1 1   15   11    3 o  150.135   2.7529  227.536   8.0491  233.276   10.344  218.726   12.815  152.595   3.3894  147.674   4.3390 4.920898 5.505893 
1 1 1   15   11    4 o   85.488   3.2678   74.076   4.8307   74.833   5.5893   71.842   9.6035   86.434   3.2333   84.543   5.6797 1.891289 6.535515 
1 1 1   15   11    5 o  126.031   2.6107  159.717   6.4514  156.445   10.126  161.952   8.3701  124.913   4.0532  127.150   3.2914 -2.236923 5.221311 
1 1 1   15   11    6 o  219.404   2.8530  482.641   12.519  478.513   17.648  486.823   17.761  218.459   4.0393  220.349   4.0302 -1.890045 5.706038 
1 1 1   15   11    7 o   72.617   2.3229   53.186   3.3507   58.154   4.6363   47.755   4.8480   76.200   3.0422   69.034   3.5113 7.165558 4.645857 
1 1 1   15   11    8 o   30.396   3.6799   8.7248   2.0940   7.3318   2.5302   11.752   3.7301   26.597   4.9415   34.196   5.4541 -7.598236 7.359766 
1 1 1   15   11    9 o   54.667   2.4360   29.930   2.6609   29.584   3.6753   30.311   3.8575   54.337   3.3819   54.996   3.5070 -0.6595802 4.872011 
1 1 1   15   11   10 o  116.952   2.3277  137.075   5.4396  137.854   7.5473  136.232   7.8471  117.303   3.2170  116.601   3.3649 0.7019348 4.655305 
1 1 1   15   11   11 o  140.881   2.3990  199.060   6.7535  205.689   9.4705  192.201   9.6333  143.277   3.3050  138.484   3.4781 4.792084 4.797932 
1 1 1   15   11   12 o  115.393   2.3091  133.322   5.3263  127.612   7.4285  139.365   7.6412  112.850   3.2913  117.936   3.2395 -5.085915 4.618161 
1 1 1   15   11   13 o  203.801   2.7612  417.096   11.243  434.806   15.796  398.915   16.005  208.208   3.7933  199.395   4.0134 8.813644 5.522326 
1 1 1   15   11   14 f   49.476   3.0662   24.917   2.9786   22.574   4.5422   26.685   3.9453   47.383   4.7931   51.568   3.8253 -4.184620 6.132428 
1 1 1   15   11   15 o  221.997   3.2702  496.932   14.133  501.760   18.076  489.337   22.668  223.531   4.0432  220.463   5.1411 3.068436 6.540489 
1 1 1   15   11   16 o   69.392   3.0263   48.085   4.1565   46.390   5.4559   50.430   6.4167   67.964   4.0139   70.820   4.5303 -2.856194 6.052663 
1 1 1   15   11   17 f  150.121   2.7183  224.167   7.8908  218.175   9.8994  234.607   13.067  147.471   3.3564  152.771   4.2768 -5.300461 5.436554 
1 1 1   15   11   18 o   78.520   2.3350   62.061   3.6230   63.162   4.7920   60.592   5.5353   79.358   3.0192   77.682   3.5628 1.676041 4.670032 
1 1 1   15   11   19 o   91.110   2.7957   82.987   5.0228   80.581   6.5335   86.464   7.8542   89.545   3.6481   92.676   4.2374 -3.131241 5.591497 
1 1 1   15   11   20 o  140.144   2.8321  197.190   7.9280  186.810   10.895  208.871   11.558  136.236   3.9987  144.053   4.0116 -7.816818 5.664174 
1 1 1   15   11   21 o   13.766   3.7939   1.1887   1.4538   1.1668   1.8047   1.2293   2.4535   12.989   4.9674   14.542   5.7357 -1.552999 7.587740 
1 1 1   15   11   22 o   94.073   2.5590   89.413   4.7589   87.078   7.2533   91.178   6.3060   92.938   3.9023   95.208   3.3117 -2.270584 5.118080 
1 1 1   15   11   23 o   43.260   3.0390   18.781   2.6198   20.681   3.9084   17.230   3.5304   45.231   4.3205   41.290   4.2751 3.941341 6.078082 
1 1 1   15   11   24 o   20.213   4.3652   4.2079   1.9262   4.1001   2.6840   4.3224   2.7659   19.971   6.1323   20.456   6.2139 -0.4853840 8.730309 
1 1 1   15   11   25 o   33.119   3.6065   11.514   2.2772   8.9248   3.2475   14.019   3.1940   29.043   5.7959   37.195   4.2936 -8.151539 7.212974 
1 1 1   15   11   26 o   41.105   3.8235   16.348   2.9624   20.035   5.3430   14.711   3.5596   44.163   6.0491   38.046   4.6780 6.117275 7.646966 
1 1 1   15   11   27 o   60.842   2.6663   37.478   3.2425   36.768   4.6370   38.158   4.5360   60.263   3.8473   61.420   3.6926 -1.157600 5.332620 
1 1 1   15   11   28 o   69.158   2.7188   48.815   3.7241   45.235   5.5384   51.769   5.0313   66.754   4.1484   71.563   3.5153 -4.809029 5.437532 
1 1 1   15   11   29 o   33.030   4.3253   12.439   2.6539   15.741   3.4667   7.7645   4.1248   39.314   4.4090   26.746   7.4427 12.56819 8.650612 
1 1 1   15   11   30 o   47.636   3.5998   22.530   3.2013   25.632   5.8049   21.173   3.8377   49.701   5.8398   45.570   4.2107 4.130413 7.199592 
1 1 1   15   11   31 o   66.314   2.8723   44.958   3.7978   48.933   5.3700   40.981   5.3718   69.312   3.8738   63.316   4.2420 5.995853 5.744611 
1 1 1   15   11   32 f   19.037   4.5961   3.5595   2.1043   2.9591   2.8523   4.2766   3.1171   17.778   6.3397   20.297   6.6561 -2.519106 9.192142 
1 1 1   15   11   33 o   57.686   4.1863   34.130   4.8298   34.130   4.8298  ?   ?    57.686   4.1863  ?   ?       ?      ? 
1 1 1   15   11   34 o   24.845   5.6384   6.8612   3.1870   6.1934   4.6026   7.4763   4.4173   23.926   8.0881   25.763   7.8582 -1.837463 11.27688 
1 1 1   15   11   35 o   29.367   4.8383   9.9708   2.7438   10.946   3.3659   8.0390   4.7370   32.271   5.2150   26.464   8.1510 5.807587 9.676562 
1 1 1   15   11   36 o   24.631   5.8777   6.8018   3.5528   9.0035   4.9300   4.4229   5.1244   27.612   8.2778   21.651   8.3466 5.961603 11.75533 
1 1 1   15   11   37 o   45.339   4.8236   23.105   4.1687   28.430   5.9371   17.926   5.8546   51.397   5.7758   39.282   7.7272 12.11426 9.647223 
1 1 1   15   11   38 o   28.339   5.3590   9.6364   2.9705   9.8878   3.5705   9.0713   5.3539   29.514   6.2410   27.164   8.7136 2.350443 10.71808 
1 1 1   15   11   39 o   37.425   4.6621   15.042   3.1705   13.713   3.7893   18.143   5.7896   35.690   5.3085   39.161   7.6654 -3.470654 9.324124 
1 1 1   15   11   40 o   16.453   6.7792   1.7580   3.5999   1.7580   3.5999  ?   ?    16.453   6.7792  ?   ?       ?      ? 
1 1 1   15   11   41 o   17.344   5.0538   2.2255   2.7980   2.3816   3.6008   1.9876   4.4455   17.068   6.8707   17.619   7.4133 -0.5513268 10.10758 
1 1 1   15   11   42 o   31.682   5.8069   12.788   3.6153   12.615   4.5105   13.100   6.0463   32.230   7.1832   31.135   9.1260 1.094746 11.61387 
1 1 1   15   11   43 o   13.120   6.0015  -1.2678   3.5631  -1.2678   3.5631  ?   ?    13.120   6.0015  ?   ?       ?      ? 
1 1 1   15   11   44 o   23.027   7.5416   6.8630   4.0016   6.8630   4.0016  ?   ?    23.027   7.5416  ?   ?       ?      ? 
1 1 1   15   11   45 o   16.308   4.7289   1.9578   2.6119   4.3702   3.6670  -0.5263   3.7211   18.938   7.1263   13.677   6.2181 5.260524 9.457770 
1 1 1   15   11   46 o   39.393   4.9048   20.290   3.6067   26.476   4.9614   13.358   5.2524   48.162   5.1507   30.624   8.3484 17.53742 9.809504 
1 1 1   15   12    0 o  331.956   3.7328  1105.26   35.028  1105.26   35.028  1105.26   35.028  331.956   5.2790  331.956   5.2790 -0.000000 0.000000 
1 1 1   15   12    1 o  160.443   2.4701  257.919   7.9260  254.607   11.175  261.272   11.243  159.406   3.5053  161.481   3.4813 -2.075195 4.940293 
1 1 1   15   12    2 o  160.502   2.8151  258.514   8.8338  259.433   11.365  257.110   14.040  160.906   3.5316  160.097   4.3849 0.8097229 5.630271 
1 1 1   15   12    3 o   87.338   2.5712   76.513   4.3712   76.745   5.5795   76.143   7.0338   87.532   3.1871   87.144   4.0357 0.3876266 5.142442 
1 1 1   15   12    4 o  111.603   2.3117  124.782   5.1595  125.594   7.2621  123.954   7.3316  111.972   3.2428  111.235   3.2956 0.7369232 4.623499 
1 1 1   15   12    5 o   81.735   2.7262   66.968   4.4562   68.078   6.3291   65.876   6.2752   82.408   3.8401   81.063   3.8706 1.344917 5.452321 
1 1 1   15   12    6 o   94.657   2.5647   90.120   4.7795   87.923   7.3969   91.695   6.2623   93.643   3.9495   95.670   3.2729 -2.027359 5.129339 
1 1 1   15   12    7 o  298.837   3.4621  896.727   20.692  889.453   29.184  904.079   29.342  297.617   4.9030  300.057   4.8893 -2.440369 6.924220 
1 1 1   15   12    8 o  280.126   3.7195  788.740   20.376  789.476   26.212  787.614   32.391  280.435   4.6734  279.816   5.7878 0.6183472 7.439054 
1 1 1   15   12    9 o  208.939   3.1828  439.866   12.972  446.172   16.670  430.184   20.656  210.932   3.9514  206.946   4.9907 3.985977 6.365634 
1 1 1   15   12   10 o  110.675   2.6222  123.249   5.6069  124.574   7.0886  121.034   9.1640  111.509   3.1785  109.841   4.1715 1.668831 5.244412 
1 1 1   15   12   11 o  170.146   2.6024  290.530   8.8472  301.085   12.407  279.611   12.620  173.305   3.5795  166.987   3.7786 6.317947 5.204871 
1 1 1   15   12   12 o  162.546   2.4994  264.857   8.1231  262.638   11.342  267.194   11.640  161.851   3.5038  163.241   3.5652 -1.390289 4.998704 
1 1 1   15   12   13 o  142.733   2.4419  204.279   6.9678  203.409   9.7046  205.205   10.010  142.425   3.4069  143.041   3.4991 -0.6165466 4.883775 
1 1 1   15   12   14 o  201.825   3.3815  409.466   13.638  386.945   19.049  433.150   19.535  196.117   4.8566  207.534   4.7065 -11.41678 6.762994 
1 1 1   15   12   15 o  146.288   2.7908  216.521   7.8954  221.566   10.031  208.306   12.800  148.626   3.3746  143.949   4.4460 4.676132 5.581623 
1 1 1   15   12   16 o  215.999   3.2266  471.002   13.555  476.815   17.323  461.821   21.769  217.876   3.9754  214.122   5.0834 3.754578 6.453245 
1 1 1   15   12   17 o  120.867   2.5760  144.342   5.9539  138.974   7.3438  154.638   10.170  117.707   3.1195  124.026   4.1001 -6.318871 5.151941 
1 1 1   15   12   18 f  104.307   2.5140  108.859   5.2237  114.028   7.8073  104.670   7.0288  106.524   3.6645  102.089   3.4425 4.435791 5.027899 
1 1 1   15   12   19 o  128.059   2.8261  163.455   7.2027  148.376   9.6325  182.577   10.848  121.430   3.9663  134.687   4.0270 -13.25686 5.652272 
1 1 1   15   12   20 o   46.600   3.0079   21.415   2.7249   19.998   3.4218   23.870   4.5048   44.574   3.8384   48.626   4.6321 -4.051556 6.015742 
1 1 1   15   12   21 o  114.532   2.1425  131.505   4.9019  125.750   6.7372  137.980   7.1456  111.878   3.0110  117.185   3.0489 -5.307236 4.285021 
1 1 1   15   12   22 o   67.664   2.6889   46.097   3.6222   46.808   5.4043   45.517   4.8807   68.112   3.9672   67.215   3.6306 0.8971863 5.377758 
1 1 1   15   12   23 o   33.354   3.5249   11.358   2.3333   10.673   3.4557   11.932   3.1633   32.388   5.3348   34.320   4.6086 -1.931988 7.049755 
1 1 1   15   12   24 o   92.112   2.6007   86.215   4.7351   81.530   7.1539   89.869   6.3169   89.795   3.9834   94.429   3.3448 -4.633858 5.201486 
1 1 1   15   12   25 o  125.505   2.6891  159.311   6.6645  158.258   10.252  160.082   8.7703  125.040   4.0997  125.971   3.4811 -0.9306412 5.378212 
1 1 1   15   12   26 o  186.444   3.3306  353.384   12.412  339.365   17.226  368.519   17.899  182.598   4.7170  190.290   4.7032 -7.691513 6.661112 
1 1 1   15   12   27 f  118.411   2.6619  143.280   6.1945  133.783   9.5095  150.280   8.1642  114.820   4.1411  122.002   3.3459 -7.182114 5.323874 
1 1 1   15   12   28 o   73.047   2.7131   54.676   3.9047   49.883   5.8940   58.424   5.2128   70.065   4.2060   76.030   3.4282 -5.964348 5.426156 
1 1 1   15   12   29 o  121.178   4.1094  151.796   9.9566  146.839   13.997  156.874   14.166  119.132   5.8744  123.224   5.7482 -4.091492 8.218892 
1 1 1   15   12   30 o   23.104   4.1734   5.7683   1.9383   5.4628   2.7345   6.0769   2.7479   22.493   5.9757   23.715   5.8275 -1.222082 8.346758 
1 1 1   15   12   31 o   23.929   4.3587   6.2589   2.1003   5.7562   3.1191   6.6760   2.8410   23.027   6.4931   24.832   5.8165 -1.804972 8.717319 
1 1 1   15   12   32 o   30.489   4.8684   10.626   2.8215   11.734   3.4450   8.3679   4.9173   33.635   5.1212   27.343   8.2812 6.291763 9.736814 
1 1 1   15   12   33 o   14.637   6.0006   0.9875   2.8066   0.9875   2.8066  ?   ?    14.637   6.0006  ?   ?       ?      ? 
1 1 1   15   12   34 o   12.338   4.0832  -3.0968   2.5185  -2.9576   3.6375  -3.2249   3.4905   12.596   5.8794   12.079   5.6677 0.5168715 8.166368 
1 1 1   15   12   35 o   71.378   3.5706   52.445   4.7979   50.292   5.8247   56.988   8.4617   69.699   4.1785   73.058   5.7911 -3.358879 7.141197 
1 1 1   15   12   36 o   21.620   5.0923   4.3048   2.9541  -0.0001   4.1413   8.7644   4.2151   15.813   6.9125   27.427   7.4796 -11.61378 10.18468 
1 1 1   15   12   37 o   22.379   5.0998   4.6975   3.0168   9.7920   4.3555  -0.0000   4.1824   28.914   7.4779   15.845   6.9364 13.06929 10.19965 
1 1 1   15   12   38 o   26.923   5.1867   8.1574   2.8741   6.0015   3.7011   11.432   4.5615   22.780   7.2385   31.066   7.4306 -8.286652 10.37350 
1 1 1   15   12   39 o   44.215   4.1721   21.254   3.5708   20.571   4.4967   22.419   5.8749   43.744   5.1398   44.686   6.5734 -0.9420776 8.344296 
1 1 1   15   12   40 o   13.871   4.4372  -1.1073   2.6598  -2.1218   3.9294  -0.2494   3.6134   13.404   6.1999   14.338   6.3495 -0.9345741 8.874398 
1 1 1   15   12   41 o   30.168   7.6861   11.355   4.6517   11.355   4.6517  ?   ?    30.168   7.6861  ?   ?       ?      ? 
1 1 1   15   12   42 o   21.509   6.0846   4.1944   3.7236   8.5231   6.7475   2.2990   4.4650   25.201   9.6145   17.818   7.4599 7.383518 12.16919 
1 1 1   15   12   43 o   23.594   7.7923   7.3088   4.2721   7.3088   4.2721  ?   ?    23.594   7.7923  ?   ?       ?      ? 
1 1 1   15   12   44 o   18.005   4.9796   2.9216   2.7450   0.5100   3.8171   5.5046   3.9504   14.986   6.5929   21.024   7.4645 -6.038255 9.959214 
1 1 1   15   12   45 o   21.299   5.3654   6.0967   2.8904   5.5293   4.1281   6.6425   4.0484   20.502   7.5914   22.095   7.5842 -1.593611 10.73080 
1 1 1   15   12   46 o   13.198   4.2162  -0.3624   2.3852  -1.6291   3.6993   0.5389   3.1204   12.749   5.9424   13.647   5.9827 -0.8977852 8.432347 
1 1 1   15   13    0 o   59.789   2.4770   36.151   4.1589   36.151   4.1589   36.151   4.1589   59.789   3.5030   59.789   3.5030 -0.000000 0.000000 
1 1 1   15   13    1 o   36.465   3.5086   12.929   2.4426   12.022   2.9886   14.754   4.2393   34.619   4.3164   38.312   5.5326 -3.693642 7.017194 
1 1 1   15   13    2 o  117.799   2.6073  138.283   6.0117  135.294   7.7052  142.934   9.6110  116.208   3.3153  119.391   4.0250 -3.183281 5.214579 
1 1 1   15   13    3 o   64.812   2.7120   41.952   3.4180   41.440   4.3393   42.789   5.5479   64.312   3.3736   65.313   4.2471 -1.001030 5.423987 
1 1 1   15   13    4 o  107.602   2.2934  116.130   4.9286  122.551   6.9450  109.615   6.9956  110.608   3.1395  104.596   3.3441 6.012604 4.586856 
1 1 1   15   13    5 o  248.344   3.4551  621.704   16.781  631.061   21.671  607.690   26.521  250.799   4.3205  245.888   5.3929 4.911530 6.910104 
1 1 1   15   13    6 o  179.301   2.9315  323.740   10.303  315.902   16.169  329.097   13.368  177.410   4.5570  181.192   3.6889 -3.781876 5.863001 
1 1 1   15   13    7 o  272.523   3.2874  745.633   17.916  753.028   25.265  738.152   25.411  273.891   4.6122  271.156   4.6857 2.735443 6.574778 
1 1 1   15   13    8 o  100.279   2.3137  100.636   4.6375   96.432   6.4366  105.174   6.6875   98.104   3.2805  102.455   3.2636 -4.351318 4.627408 
1 1 1   15   13    9 o  251.007   3.4627  634.189   16.982  639.143   21.848  626.628   26.991  252.370   4.3286  249.643   5.4060 2.727203 6.925406 
1 1 1   15   13   10 f   97.760   2.2962   95.824   4.4862   97.452   6.2592   94.104   6.4333   98.619   3.1734   96.900   3.3195 1.718163 4.592378 
1 1 1   15   13   11 o   75.618   2.3355   57.356   3.5229   57.863   4.8225   56.777   5.1588   75.983   3.1734   75.253   3.4276 0.7305984 4.671090 
1 1 1   15   13   12 o  250.569   3.0785  630.702   15.427  625.490   21.692  636.035   21.944  249.524   4.3467  251.614   4.3606 -2.090851 6.156999 
1 1 1   15   13   13 o   93.509   2.5663   87.288   4.6442   85.991   5.8489   89.501   7.6400   92.612   3.1577   94.406   4.0463 -1.793465 5.132668 
1 1 1   15   13   14 o   73.829   2.8700   54.686   4.2322   53.638   5.8149   55.867   6.1713   73.084   3.9783   74.573   4.1377 -1.489624 5.739986 
1 1 1   15   13   15 o  276.848   3.7968  777.945   20.461  796.815   26.275  748.870   32.615  281.416   4.6683  272.281   5.9892 9.134644 7.593606 
1 1 1   15   13   16 o   45.093   3.1982   20.819   2.5944   21.303   3.0806   19.639   4.8111   46.075   3.3430   44.111   5.4533 1.963943 6.396482 
1 1 1   15   13   17 o   56.282   2.6442   31.842   2.9759   31.342   4.2251   32.333   4.1922   55.841   3.7831   56.724   3.6952 -0.8826447 5.288368 
1 1 1   15   13   18 o   51.642   3.1327   27.513   3.0418   28.905   3.7692   24.913   5.1511   53.633   3.5138   49.650   5.1873 3.982868 6.265409 
1 1 1   15   13   19 o   90.899   2.6597   82.547   4.8098   77.775   6.4166   88.668   7.2667   87.938   3.6484   93.860   3.8710 -5.922577 5.319315 
1 1 1   15   13   20 o   75.308   2.1165   56.269   3.1031   54.065   3.9248   59.944   5.0682   73.399   2.6736   77.217   3.2818 -3.818275 4.232999 
1 1 1   15   13   21 o  126.249   2.1118  159.882   5.3272  152.980   7.3444  167.546   7.7387  123.381   2.9763  129.118   2.9968 -5.736275 4.223614 
1 1 1   15   13   22 o   62.125   2.7244   39.094   3.3600   37.493   5.0069   40.406   4.5321   60.925   4.1090   63.324   3.5785 -2.399307 5.448845 
1 1 1   15   13   23 o  102.215   2.6159  105.666   5.2966  103.729   8.0253  107.162   7.0500  101.315   3.9606  103.115   3.4185 -1.800140 5.231856 
1 1 1   15   13   24 o   75.143   2.6667   56.797   3.9864   59.375   6.0049   54.765   5.3306   76.630   3.9181   73.655   3.6186 2.975433 5.333436 
1 1 1   15   13   25 o  123.475   2.6647  154.731   6.4850  150.228   9.9796  158.023   8.5320  121.793   4.0970  125.156   3.4085 -3.362724 5.329469 
1 1 1   15   13   26 o   84.104   2.6582   71.981   4.4161   68.806   6.7104   74.407   5.8651   82.372   4.0732   85.835   3.4165 -3.463791 5.316352 
1 1 1   15   13   27 f   44.149   3.0436   19.907   2.6716   18.674   3.9176   20.979   3.6527   42.819   4.5746   45.480   4.0157 -2.661232 6.087114 
1 1 1   15   13   28 o   69.024   3.0459   48.084   4.1740   45.365   5.5195   51.716   6.3793   66.812   4.1306   71.236   4.4776 -4.423988 6.091836 
1 1 1   15   13   29 o   71.979   3.4462   55.549   4.3457   47.983   8.1631   58.541   5.1337   67.924   6.0090   76.034   3.3759 -8.109177 6.892357 
1 1 1   15   13   30 o   38.444   3.3577   15.249   2.5622   14.645   3.8182   15.743   3.4558   37.677   5.0671   39.210   4.4068 -1.533798 6.715310 
1 1 1   15   13   31 f   18.205   4.5548   2.9669   2.1526   1.3956   3.0466   4.5333   3.0420   15.702   6.3202   20.707   6.5606 -5.005669 9.109674 
1 1 1   15   13   32 o  121.319   4.1121  150.785   9.9776  150.785   9.9776  ?   ?   121.319   4.1121  ?   ?       ?      ? 
1 1 1   15   13   33 o   27.781   4.5830   9.6024   2.7613   13.457   3.4531   2.7661   4.5986   35.990   4.7973   19.572   7.8103 16.41807 9.165989 
1 1 1   15   13   34 o   40.413   3.3555   17.079   2.6965   18.848   3.7796   15.245   3.8481   42.656   4.4303   38.169   5.0409 4.486568 6.711053 
1 1 1   15   13   35 o   17.080   7.0170   0.0000   0.0000  ?   ?    1.6596   3.8461  ?   ?    17.080   7.0170      ?      ? 
1 1 1   15   13   36 o   26.477   5.4572   8.2086   3.2859   4.4867   4.7815   11.540   4.5233   21.378   8.1116   31.576   7.3025 -10.19789 10.91443 
1 1 1   15   13   37 o   50.159   3.6896   23.713   3.4345   18.799   4.0383   36.559   6.5298   42.143   4.7912   58.174   5.6122 -16.03116 7.379203 
1 1 1   15   13   38 o   23.751   5.2172   6.7203   2.8673   8.4963   3.7437   4.2000   4.4595   26.979   6.9081   20.522   7.8201 6.456785 10.43437 
1 1 1   15   13   39 o   26.160   5.3077   8.3376   2.9288   8.9774   3.9002   7.5102   4.4350   27.472   7.0609   24.847   7.9267 2.625105 10.61549 
1 1 1   15   13   40 o   15.980   4.8199   1.1099   2.7099   0.9139   4.0563   1.2678   3.6418   16.099   6.9372   15.861   6.6934 0.2379885 9.639801 
1 1 1   15   13   41 o   11.582   5.5590  -4.2243   3.7142  -4.2243   3.7142  ?   ?    11.582   5.5590  ?   ?       ?      ? 
1 1 1   15   13   42 o   39.839   6.0782   18.182   4.8429   18.182   4.8429  ?   ?    39.839   6.0782  ?   ?       ?      ? 
1 1 1   15   13   43 o   17.614   4.9185   2.6436   2.6032   5.3049   4.0620   0.7888   3.3911   20.658   7.5457   14.569   6.3111 6.089018 9.837052 
1 1 1   15   13   44 o   21.281   5.1537   5.4786   2.8953   8.8230   4.0921   2.1261   4.0971   25.824   7.4880   16.738   7.0832 9.086176 10.30739 
1 1 1   15   13   45 o   21.808   5.4102   6.2661   2.9876   8.5046   4.3714   4.3042   4.0924   24.674   7.8694   18.941   7.4264 5.732878 10.82036 
1 1 1   15   13   46 o   16.123   4.6678   1.6135   2.5431   5.1432   3.8617  -1.0896   3.3794   19.726   7.3347   12.520   5.7754 7.205740 9.335593 
1 1 1   15   14    0 o  207.062   2.7923  429.806   16.340  429.806   16.340  429.806   16.340  207.062   3.9489  207.062   3.9489 -0.000000 0.000000 
1 1 1   15   14    1 o  160.801   2.7736  257.542   8.7294  251.129   11.180  267.559   13.973  158.296   3.5313  163.307   4.2780 -5.011902 5.547185 
1 1 1   15   14    2 o   93.010   2.5871   86.125   4.7004   84.055   5.9982   89.417   7.5663   91.594   3.2743   94.426   4.0065 -2.831490 5.174260 
1 1 1   15   14    3 o  202.224   2.7603  410.189   11.159  422.833   15.761  397.477   15.803  205.359   3.8374  199.088   3.9688 6.270767 5.520604 
1 1 1   15   14    4 o  162.758   2.5318  265.488   8.2408  261.459   11.600  269.594   11.710  161.510   3.5910  164.006   3.5699 -2.495514 5.063552 
1 1 1   15   14    5 o  297.658   3.4524  890.342   20.536  930.815   29.021  849.752   29.063  304.467   4.7658  290.849   4.9962 13.61862 6.904723 
1 1 1   15   14    6 o  176.837   3.1748  313.857   11.225  304.104   15.805  323.785   15.946  174.057   4.5401  179.616   4.4390 -5.558975 6.349601 
1 1 1   15   14    7 o   89.478   2.5351   80.517   4.4707   78.678   6.8966   81.849   5.8716   88.574   3.8931   90.381   3.2482 -1.806740 5.070230 
1 1 1   15   14    8 o  110.017   2.3283  121.326   5.1202  122.206   7.1363  120.392   7.3505  110.433   3.2311  109.602   3.3533 0.8313370 4.656650 
1 1 1   15   14    9 o   54.400   2.6495   30.455   2.8080   35.183   3.7816   24.646   4.1922   59.250   3.1912   49.550   4.2303 9.700642 5.298982 
1 1 1   15   14   10 o  203.661   3.1315  419.885   12.398  431.023   15.892  402.569   19.816  207.254   3.8340  200.067   4.9523 7.187241 6.262986 
1 1 1   15   14   11 o   24.051   3.9351   5.9238   1.8452   5.0062   2.4178   7.2038   2.8556   21.866   5.5237   26.235   5.6063 -4.368876 7.870291 
1 1 1   15   14   12 o   65.069   2.6027   41.684   3.2585   39.685   4.0422   45.393   5.5068   62.911   3.2126   67.227   4.0957 -4.315392 5.205303 
1 1 1   15   14   13 o  213.594   3.1639  458.107   13.180  456.074   16.851  461.311   21.154  213.110   3.9535  214.077   4.9407 -0.9676666 6.327738 
1 1 1   15   14   14 o  114.430   2.8617  131.090   6.5314  118.307   8.9717  145.504   9.5270  108.505   4.1342  120.356   3.9578 -11.85171 5.723317 
1 1 1   15   14   15 o   90.809   2.5770   82.935   4.6275   81.944   7.0742   83.676   6.1180   90.305   3.9168   91.313   3.3500 -1.008469 5.154040 
1 1 1   15   14   16 o   92.106   2.5453   85.048   4.6782   87.831   6.8921   82.670   6.3707   93.490   3.6860   90.722   3.5111 2.767632 5.090606 
1 1 1   15   14   17 o  150.433   3.0642  228.214   9.1815  230.853   12.477  225.099   13.560  151.435   4.1196  149.430   4.5371 2.004456 6.128331 
1 1 1   15   14   18 o   17.753   4.2852   2.8057   1.5658   2.7643   1.7492   2.9727   3.5117   16.457   4.9302   19.049   7.0103 -2.591782 8.570360 
1 1 1   15   14   19 o  124.805   2.2903  156.446   5.7131  153.548   7.9121  159.604   8.2583  123.605   3.2005  126.004   3.2770 -2.398788 4.580608 
1 1 1   15   14   20 o   14.688   3.6312   1.0984   1.1690   0.3803   1.3163   3.7803   2.5438   10.103   4.1202   19.273   5.9806 -9.170081 7.262496 
1 1 1   15   14   21 o   47.129   2.4829   22.401   2.3033   22.533   3.0076   22.212   3.5818   47.329   3.1773   46.930   3.8162 0.3992996 4.965710 
1 1 1   15   14   22 o   32.713   3.5986   10.937   2.2765   13.359   3.3769   8.9192   3.0823   36.297   4.6518   29.129   5.4918 7.168179 7.197160 
1 1 1   15   14   23 o   29.169   3.9131   8.8203   2.2187   11.483   3.2622   6.5283   3.0265   33.603   4.8540   24.735   6.1390 8.867603 7.826137 
1 1 1   15   14   24 f   20.987   4.3838   4.6246   1.9712   4.1450   2.9065   5.0331   2.6823   20.177   6.4149   21.798   5.9766 -1.620495 8.767567 
1 1 1   15   14   25 o   37.446   3.2275   14.220   2.4034   12.237   3.3063   16.442   3.4998   34.657   4.7700   40.235   4.3492 -5.577770 6.455090 
1 1 1   15   14   26 o   41.596   3.1118   17.629   2.5791   17.119   3.7818   18.073   3.5264   40.999   4.6120   42.193   4.1788 -1.194576 6.223629 
1 1 1   15   14   27 o  115.332   2.6509  134.868   6.0364  133.921   9.2883  135.561   7.9423  114.860   4.0433  115.803   3.4292 -0.9435272 5.301710 
1 1 1   15   14   28 o   84.695   3.6027   74.235   5.9316   70.920   9.4518   76.390   7.6187   82.843   5.7046   86.546   4.4015 -3.702606 7.205305 
1 1 1   15   14   29 o   21.317   4.7445   4.7779   2.2629   4.3153   3.2090   5.2354   3.1915   20.508   6.7535   22.126   6.6658 -1.618038 9.489054 
1 1 1   15   14   30 o   33.640   3.9287   12.098   2.5376   10.576   3.7669   13.362   3.4335   31.253   6.2474   36.026   4.7652 -4.773544 7.857360 
1 1 1   15   14   31 f   24.913   4.8339   6.8447   2.4741   6.9962   3.3217   6.6561   3.7078   25.228   6.5331   24.597   7.1262 0.6305866 9.667722 
1 1 1   15   14   32 o   48.358   4.5939   24.175   4.4430   24.175   4.4430  ?   ?    48.358   4.5939  ?   ?       ?      ? 
1 1 1   15   14   33 o   52.407   3.6849   27.705   3.7169   25.170   4.5846   32.568   6.3494   49.270   4.6525   55.544   5.7156 -6.273865 7.369786 
1 1 1   15   14   34 o   28.372   4.8032   8.8668   2.6752   7.3396   3.4962   11.024   4.1551   25.486   6.7506   31.258   6.8346 -5.771646 9.606307 
1 1 1   15   14   35 o   32.086   6.4154   0.0000   0.0000  ?   ?    11.543   3.9713  ?   ?    32.086   6.4154      ?      ? 
1 1 1   15   14   36 o   26.145   7.9706   0.0000   0.0000  ?   ?    8.0470   4.5453  ?   ?    26.145   7.9706      ?      ? 
1 1 1   15   14   37 o   16.556   4.7136   1.8444   2.3052   1.3704   2.8629   2.7185   3.8875   14.962   6.0849   18.150   7.2004 -3.188171 9.427182 
1 1 1   15   14   38 o   14.821   4.5147   0.2358   2.4933   1.5873   3.3240  -1.5027   3.7701   15.956   6.5340   13.686   6.2319 2.269787 9.029421 
1 1 1   15   14   39 o   32.004   5.1017   11.823   3.1526   9.6010   4.0525   15.229   5.0173   28.269   7.1573   35.739   7.2719 -7.470549 10.20332 
1 1 1   15   14   40 o   38.053   4.4875   16.133   3.2939   14.000   4.1990   19.545   5.3113   34.766   6.2678   41.341   6.4238 -6.574184 8.975020 
1 1 1   15   14   41 o   30.461   5.3203   11.538   3.3049   8.2123   4.5924   15.110   4.7599   25.376   8.0630   35.545   6.9433 -10.16862 10.64056 
1 1 1   15   14   42 o   11.906   5.6693  -3.3160   3.6861  -3.3160   3.6861  ?   ?    11.906   5.6693  ?   ?       ?      ? 
1 1 1   15   14   43 o   15.396   4.6332   1.3566   2.4688   1.7065   3.1518   0.8010   3.9714   15.326   6.3324   15.466   6.7651 -0.1402788 9.266344 
1 1 1   15   14   44 o   20.671   5.4768   5.5984   3.2448   2.7761   5.0641   7.5642   4.2263   17.937   7.7404   23.404   7.7504 -5.466963 10.95365 
1 1 1   15   14   45 o   16.793   4.9733   2.4875   2.6251   2.5585   4.9107   2.4591   3.1062   17.628   7.6148   15.959   6.3991 1.668554 9.946546 
1 1 1   15   15    0 o  171.349   3.1738  294.749   15.359  294.749   15.359  294.749   15.359  171.349   4.4885  171.349   4.4885 -0.000000 0.000000 
1 1 1   15   15    1 o  175.058   2.9305  307.375   10.038  307.204   12.921  307.636   15.942  175.054   3.6905  175.062   4.5531 -0.8895874E-02 5.860981 
1 1 1   15   15    2 o  264.861   3.2156  704.378   17.028  725.901   24.069  682.811   24.092  268.929   4.4749  260.793   4.6191 8.135559 6.431228 
1 1 1   15   15    3 o  163.829   2.5165  269.069   8.2429  260.510   11.636  277.691   11.679  161.208   3.6090  166.450   3.5081 -5.242188 5.033093 
1 1 1   15   15    4 o   69.028   2.4012   47.866   3.3063   51.278   4.6419   44.352   4.7106   71.537   3.2444   66.518   3.5408 5.018562 4.802445 
1 1 1   15   15    5 o  263.772   3.2085  698.633   16.924  709.021   23.896  688.176   23.974  265.750   4.4959  261.795   4.5787 3.954834 6.417041 
1 1 1   15   15    6 o  228.691   3.3119  528.960   14.786  542.910   19.091  508.050   23.373  232.603   4.1039  224.778   5.1992 7.825409 6.623727 
1 1 1   15   15    7 o   93.838   2.5641   88.117   4.7641   89.645   7.2984   86.983   6.2887   94.527   3.8605   93.149   3.3756 1.378082 5.128155 
1 1 1   15   15    8 o  277.815   3.3063  775.920   18.367  791.421   25.913  760.270   26.037  280.621   4.6171  275.008   4.7338 5.613220 6.612601 
1 1 1   15   15    9 o  102.627   2.2757  105.570   4.6678  104.970   6.4768  106.219   6.7333  102.327   3.1647  102.925   3.2709 -0.5979691 4.551320 
1 1 1   15   15   10 o  184.983   3.7974  338.228   11.965  332.463   13.656  357.277   24.825  182.005   3.7515  187.961   6.6036 -5.956192 7.594835 
1 1 1   15   15   11 o   31.230   5.5056   7.7365   2.3422   7.0155   2.4710   14.113   7.3487   25.981   4.9338   36.479   9.8439 -10.49794 11.01115 
1 1 1   15   15   12 o   72.558   2.6189   51.605   3.6458   48.701   4.4986   57.163   6.2233   69.686   3.2277   75.430   4.1252 -5.743858 5.237892 
1 1 1   15   15   13 o   44.224   3.1021   19.314   2.5163   18.802   2.9911   20.556   4.6546   43.286   3.4551   45.163   5.1531 -1.877300 6.204218 
1 1 1   15   15   14 o   89.228   2.5404   79.420   4.4778   83.234   6.9648   76.734   5.8461   91.016   3.8261   87.439   3.3430 3.577271 5.080830 
1 1 1   15   15   15 o   95.835   3.2064   91.397   5.5163   95.129   10.524   89.983   6.4775   97.014   5.4238   94.657   3.4216 2.356850 6.412860 
1 1 1   15   15   16 o  160.338   2.7083  260.231   8.5720  247.332   13.039  270.049   11.376  156.733   4.1597  163.943   3.4694 -7.209076 5.416629 
1 1 1   15   15   17 o   73.287   3.0029   54.090   4.3044   53.957   5.5347   54.294   6.8472   73.232   3.7789   73.343   4.6680 -0.1108093 6.005818 
1 1 1   15   15   18 o   48.073   3.2538   24.608   2.7552   26.261   3.2735   20.593   5.1020   51.118   3.2019   45.028   5.6653 6.089954 6.507503 
1 1 1   15   15   19 o  117.636   2.2373  138.383   5.2386  120.645   7.1502  158.936   7.6969  109.522   3.2643  125.750   3.0604 -16.22841 4.474536 
1 1 1   15   15   20 o   53.307   2.2908   28.552   2.3040   28.474   2.8224   28.708   3.9888   53.252   2.6501   53.363   3.7374 -0.1104507 4.581618 
1 1 1   15   15   21 o  119.753   2.6562  145.085   6.2721  142.266   9.6655  147.135   8.2433  118.652   4.0730  120.854   3.4104 -2.201797 5.312318 
1 1 1   15   15   22 f   13.332   4.0131   0.0772   1.8756  -0.6387   2.8802   0.6044   2.4715   13.065   5.7375   13.600   5.6126 -0.5354023 8.026195 
1 1 1   15   15   23 o   61.300   2.8038   38.052   3.4010   37.691   5.1873   38.323   4.5042   60.993   4.2524   61.607   3.6556 -0.6137733 5.607698 
1 1 1   15   15   24 o   65.445   2.7934   43.397   3.6303   43.116   5.4585   43.620   4.8612   65.206   4.1856   65.685   3.7004 -0.4793777 5.586796 
1 1 1   15   15   25 o   79.895   2.6752   64.464   4.2334   65.714   6.4772   63.532   5.5934   80.506   4.0228   79.284   3.5275 1.222023 5.350330 
1 1 1   15   15   26 o   56.538   2.8864   32.886   3.2180   28.449   4.7348   36.694   4.3869   52.861   4.4785   60.216   3.6426 -7.355232 5.772871 
1 1 1   15   15   27 f   16.908   4.5829   2.1504   2.1098   2.3428   2.6188   1.7947   3.5617   16.548   6.0572   17.269   6.8791 -0.7211418 9.165798 
1 1 1   15   15   28 o   87.159   3.3976   78.278   5.2478   77.327   10.055   78.634   6.1521   86.260   5.8285   88.057   3.4933 -1.797409 6.795197 
1 1 1   15   15   29 o   86.626   2.6798   77.105   4.5439   72.545   7.0766   80.304   5.9271   84.252   4.1996   88.999   3.3299 -4.747406 5.359576 
1 1 1   15   15   30 o   22.607   4.8984   5.5424   2.4411   6.2220   3.3105   4.7325   3.6138   23.832   6.6794   21.382   7.1668 2.450373 9.796847 
1 1 1   15   15   31 o   95.731   3.8281   92.834   6.5941   89.367   7.7303  102.098   12.636   93.365   4.1398   98.097   6.4404 -4.731323 7.656168 
1 1 1   15   15   32 o   16.482   4.6489   1.5794   2.4190   3.0971   3.0612  -0.9441   3.9471   18.144   6.5579   14.820   6.5910 3.323951 9.297730 
1 1 1   15   15   33 o   18.456   4.6540   3.3021   2.1723   3.7018   3.1417   2.9360   3.0069   19.144   6.6705   17.767   6.4919 1.376717 9.308031 
1 1 1   15   15   34 o   34.758   5.0187   13.597   3.2793   13.535   5.5522   13.630   4.0639   33.810   8.2683   35.707   5.6906 -1.897770 10.03736 
1 1 1   15   15   35 o   73.789   4.3071   0.0000   0.0000  ?   ?    56.754   6.3564  ?   ?    73.789   4.3071      ?      ? 
1 1 1   15   15   36 o   14.599   4.3714   0.4529   2.2651  -1.0088   3.2685   1.8033   3.1418   13.154   5.9190   16.043   6.4345 -2.889330 8.742889 
1 1 1   15   15   37 o   63.708   3.7894   42.371   4.5951   39.516   5.6173   48.145   7.9890   61.166   4.5919   66.250   6.0294 -5.084114 7.578869 
1 1 1   15   15   38 o   24.784   5.0529   7.5699   2.7856   9.5836   3.6015   4.5715   4.3946   28.792   6.4198   20.775   7.8046 8.017746 10.10576 
1 1 1   15   15   39 o   19.336   5.3873   3.6063   3.0480   3.6130   4.5934   3.6011   4.0743   19.561   7.8059   19.111   7.4269 0.4498539 10.77456 
1 1 1   15   15   40 o   14.738   4.5207  -0.4899   2.7116  -4.7471   4.1792   2.6053   3.5635   12.197   5.8646   17.278   6.8815 -5.081023 9.041453 
1 1 1   15   15   41 o   17.537   7.2460   2.4267   4.1269   2.4267   4.1269  ?   ?    17.537   7.2460  ?   ?       ?      ? 
1 1 1   15   15   42 o   51.013   6.7623   31.444   6.8993   31.444   6.8993  ?   ?    51.013   6.7623  ?   ?       ?      ? 
1 1 1   15   15   43 f   17.550   4.7176   2.7697   2.6390  -1.6931   4.1989   5.6839   3.3930   13.781   6.3874   21.319   6.9444 -7.538088 9.435220 
1 1 1   15   15   44 o   15.574   4.5066   1.9892   2.2716   3.2178   3.2546   0.8220   3.1721   17.094   6.6390   14.053   6.0960 3.041384 9.013132 
1 1 1   15   15   45 o   15.943   4.4930   2.1707   2.2103   4.2341   3.3350   0.5545   2.9516   18.519   6.8300   13.367   5.8395 5.151961 8.986077 
1 1 1   15   16    0 o   72.986   3.0056   53.909   6.1608   53.909   6.1608   53.909   6.1608   72.986   4.2506   72.986   4.2506 -0.000000 0.000000 
1 1 1   15   16    1 o   47.424   3.5272   22.792   3.2975   27.371   4.6844   18.294   4.6427   52.208   4.4863   42.640   5.4440 9.568138 7.054337 
1 1 1   15   16    2 o   80.116   2.3134   64.342   3.7053   66.741   5.2530   61.967   5.2272   81.606   3.2185   78.627   3.3240 2.978470 4.626887 
1 1 1   15   16    3 o  225.431   2.9109  510.081   13.118  490.242   18.472  530.269   18.634  220.996   4.1792  229.867   4.0531 -8.870682 5.821821 
1 1 1   15   16    4 o  151.799   2.4604  231.043   7.4694  227.937   10.526  234.193   10.601  150.770   3.4909  152.828   3.4682 -2.057892 4.920843 
1 1 1   15   16    5 o  109.776   2.3333  120.845   5.1093  109.582   7.1506  132.594   7.3032  104.538   3.4201  115.014   3.1749 -10.47543 4.666603 
1 1 1   15   16    6 o  171.461   2.8765  296.393   9.6481  301.229   12.469  289.180   15.230  173.286   3.5979  169.636   4.4891 3.649689 5.752966 
1 1 1   15   16    7 o  148.095   3.0049  220.323   8.9001  220.438   12.544  220.207   12.630  148.136   4.2339  148.053   4.2653 0.8258057E-01 6.009889 
1 1 1   15   16    8 o  108.140   3.1288  111.859   5.8988  106.403   6.7612  129.248   12.070  103.008   3.2819  113.271   5.3280 -10.26280 6.257652 
1 1 1   15   16    9 o  204.473   3.1719  423.876   12.615  436.525   16.203  404.404   20.103  208.515   3.8852  200.431   5.0150 8.083969 6.343877 
1 1 1   15   16   10 o  136.808   3.6013  189.562   8.1328  190.409   9.2095  186.562   17.333  137.779   3.3421  135.836   6.3802 1.942703 7.202540 
1 1 1   15   16   11 o  128.221   3.3952  162.932   7.2890  160.855   8.2654  170.199   15.459  126.636   3.2635  129.805   5.9548 -3.169159 6.790457 
1 1 1   15   16   12 o  109.817   3.1766  113.809   5.8694  107.942   6.6132  135.579   12.739  103.733   3.1876  115.901   5.4957 -12.16819 6.353195 
1 1 1   15   16   13 o  153.678   3.0186  237.581   9.2725  235.948   12.875  239.341   13.365  153.144   4.2036  154.212   4.3335 -1.068268 6.037296 
1 1 1   15   16   14 f  109.228   2.8851  120.327   6.2849  124.608   8.6700  115.586   9.1236  111.311   3.8945  107.146   4.2576 4.164505 5.770107 
1 1 1   15   16   15 f   89.737   3.5226   82.080   6.0541   78.635   10.023   84.058   7.5963   88.107   5.6880   91.367   4.1570 -3.260399 7.045178 
1 1 1   15   16   16 f   77.627   3.0310   61.052   4.6192   62.458   6.0256   59.048   7.1938   78.779   3.8243   76.474   4.7034 2.304977 6.061994 
1 1 1   15   16   17 o  157.237   2.8201  248.165   8.5648  245.324   10.767  253.061   14.134  156.171   3.4471  158.303   4.4642 -2.131729 5.640191 
1 1 1   15   16   18 o   69.210   2.5608   48.792   3.1785   49.510   3.7584   46.989   5.9559   70.226   2.6760   68.194   4.3669 2.031570 5.121550 
1 1 1   15   16   19 o   65.275   2.1898   43.136   2.7800   44.143   3.5632   41.569   4.4440   66.300   2.6872   64.250   3.4583 2.049911 4.379602 
1 1 1   15   16   20 o   77.634   2.1049   60.280   3.1589   59.353   3.9715   61.875   5.2118   76.880   2.5829   78.388   3.3243 -1.508858 4.209820 
1 1 1   15   16   21 o   49.268   2.9767   24.621   2.9178   24.134   4.3292   25.026   3.9496   48.787   4.4369   49.749   3.9695 -0.9621429 5.953356 
1 1 1   15   16   22 o   74.874   2.6833   56.871   3.9784   54.929   6.0070   58.389   5.3099   73.671   4.0769   76.077   3.4898 -2.405609 5.366531 
1 1 1   15   16   23 o   23.353   3.9131   5.8083   2.0881   1.2307   3.0652   9.7719   2.8522   15.703   6.3317   31.004   4.5998 -15.30050 7.826181 
1 1 1   15   16   24 o   92.617   2.6446   86.392   4.8611   90.027   7.4071   83.643   6.4426   94.263   3.9290   90.971   3.5410 3.292580 5.289201 
1 1 1   15   16   25 o   86.672   2.6267   75.635   4.5227   79.431   6.8679   72.728   6.0097   88.534   3.8787   84.809   3.5431 3.725601 5.253325 
1 1 1   15   16   26 o   41.689   3.2316   17.687   2.6853   18.192   3.9870   17.267   3.6329   42.206   4.7233   41.173   4.4117 1.032593 6.463236 
1 1 1   15   16   27 o   39.146   4.7971   15.808   3.6189   18.896   5.8528   13.897   4.6046   42.378   6.9054   35.913   6.6607 6.465313 9.594185 
1 1 1   15   16   28 o   60.161   2.8803   37.105   3.4220   35.738   5.2140   38.139   4.5355   59.079   4.4128   61.243   3.7029 -2.164024 5.760533 
1 1 1   15   16   29 o   42.690   3.0872   18.320   2.6089   22.113   4.0205   15.561   3.4288   46.440   4.3287   38.940   4.4027 7.500111 6.174304 
1 1 1   15   16   30 o   29.474   6.1842   8.1271   3.2253   6.9097   3.5669   13.586   7.5530   25.033   6.9045   33.915   10.262 -8.881769 12.36837 
1 1 1   15   16   31 o   20.304   5.2968   3.8876   2.8247   3.2125   4.5023   4.3259   3.6275   19.985   7.7989   20.623   7.1694 -0.6374893 10.59357 
1 1 1   15   16   32 o   50.948   3.1497   26.979   3.1893   23.951   4.5549   29.891   4.4672   48.017   4.7430   53.880   4.1455 -5.862610 6.299347 
1 1 1   15   16   33 o   37.429   4.0184   15.190   2.8879   12.194   4.0604   18.257   4.1082   33.147   6.3514   41.712   4.9245 -8.564793 8.036805 
1 1 1   15   16   34 o   45.844   4.4616   22.659   3.9778   23.956   6.4763   21.873   5.0408   46.472   6.9679   45.215   5.5742 1.257748 8.923196 
1 1 1   15   16   35 f   19.708   6.9674   0.0000   0.0000  ?   ?    4.0396   3.4384  ?   ?    19.708   6.9674      ?      ? 
1 1 1   15   16   36 o   18.355   5.2333   2.2416   2.7503   4.2785   5.0144   1.3652   3.2892   21.040   8.2264   15.669   6.4713 5.370523 10.46667 
1 1 1   15   16   37 o   34.519   5.2563   15.599   3.4624   9.2459   5.9658   18.826   4.2517   27.124   9.2083   41.915   5.0718 -14.79118 10.51262 
1 1 1   15   16   38 o   28.830   5.0443   8.8484   3.7773  -0.2622   5.1928   19.085   5.5045   16.793   7.5116   40.867   6.7347 -24.07350 10.08863 
1 1 1   15   16   39 o   17.123   5.2145   1.3242   3.2165   1.3390   4.2727   1.3049   4.8866   16.755   7.1669   17.491   7.5764 -0.7354603 10.42908 
1 1 1   15   16   40 o   23.344   6.8699   6.5735   3.4197   6.5735   3.4197  ?   ?    23.344   6.8699  ?   ?       ?      ? 
1 1 1   15   16   41 o   33.822   6.4566   13.667   4.2110   13.667   4.2110  ?   ?    33.822   6.4566  ?   ?       ?      ? 
1 1 1   15   16   42 o   17.946   6.8505   3.4938   3.4272   3.4938   3.4272  ?   ?    17.946   6.8505  ?   ?       ?      ? 
1 1 1   15   16   43 o   21.084   5.2260   5.3503   2.7663   3.2121   3.5859   8.4931   4.3474   17.387   6.9099   24.782   7.8421 -7.394571 10.45207 
1 1 1   15   16   44 o   20.182   4.9398   5.1054   2.7056   7.7115   3.5867   1.6642   4.1215   24.251   7.0035   16.113   6.9684 8.138372 9.879618 
1 1 1   15   16   45 o   24.509   4.8426   8.0178   2.6114   11.235   3.7711   5.0540   3.6196   29.506   6.5622   19.513   7.1233 9.993010 9.685293 
1 1 1   15   17    0 o  260.172   3.9355  680.417   28.931  680.417   28.931  680.417   28.931  260.172   5.5657  260.172   5.5657 -0.000000 0.000000 
1 1 1   15   17    1 o  204.890   3.0680  418.237   12.343  439.874   19.613  404.047   15.883  209.161   4.6885  200.619   3.9584 8.541824 6.136060 
1 1 1   15   17    2 o  120.775   2.3784  146.214   5.7434  141.811   8.0334  150.817   8.2145  118.914   3.3778  122.635   3.3492 -3.720772 4.756735 
1 1 1   15   17    3 o  131.689   2.3965  173.921   6.3117  174.720   8.9468  173.129   8.9056  131.990   3.3892  131.387   3.3891 0.6022644 4.792978 
1 1 1   15   17    4 o  156.702   2.8258  246.387   8.6552  245.730   11.114  247.400   13.797  156.505   3.5507  156.900   4.3969 -0.3958588 5.651529 
1 1 1   15   17    5 o   85.570   2.6507   74.337   4.3838   77.006   5.5845   70.051   7.0761   87.637   3.1862   83.502   4.2371 4.135437 5.301400 
1 1 1   15   17    6 o   90.107   3.5976   81.275   5.2234   80.951   5.8505   82.547   11.597   89.847   3.2558   90.366   6.4164 -0.5187454 7.195164 
1 1 1   15   17    7 o   68.325   3.9869   46.882   5.4481   46.882   5.4481  ?   ?    68.325   3.9869  ?   ?       ?      ? 
1 1 1   15   17    8 o   66.082   4.2545   45.942   4.6666   47.546   5.3409   40.768   9.5945   68.811   3.8809   63.352   7.5724 5.458607 8.508941 
1 1 1   15   17    9 o   24.932   5.8504   4.5344   2.2808   4.0998   2.3999   8.5890   7.3302   19.925   5.7206   29.939   10.207 -10.01375 11.70080 
1 1 1   15   17   10 o  307.477   5.0528  960.110   26.636  960.152   30.634  959.982   53.922  308.709   4.9617  306.246   8.8037 2.463287 10.10560 
1 1 1   15   17   11 o  119.458   2.6316  141.262   6.1177  134.755   7.7217  152.234   10.026  115.870   3.3320  123.045   4.0743 -7.174248 5.263292 
1 1 1   15   17   12 o   77.960   2.8587   61.653   4.4183   66.910   6.0455   55.625   6.4734   81.595   3.7046   74.326   4.3547 7.269249 5.717304 
1 1 1   15   17   13 o   33.279   4.0173   11.936   2.4215   13.039   3.0025   9.8849   4.0956   35.988   4.1715   30.571   6.8669 5.417307 8.034662 
1 1 1   15   17   14 o   53.068   3.1966   29.513   3.2512   33.927   4.2588   23.348   5.0334   58.086   3.6660   48.049   5.2378 10.03751 6.393242 
1 1 1   15   17   15 o  178.007   4.0029  323.173   13.474  316.074   23.036  326.864   16.611  176.086   6.5411  179.927   4.6161 -3.841385 8.005896 
1 1 1   15   17   16 o   84.071   2.9801   71.949   4.9401   75.743   6.5699   67.014   7.4935   86.715   3.7882   81.426   4.6014 5.289482 5.960140 
1 1 1   15   17   17 o  122.181   2.7242  151.209   6.3375  152.851   7.8679  148.175   10.694  123.286   3.1909  121.076   4.4164 2.210686 5.448486 
1 1 1   15   17   18 o   82.603   2.5020   70.515   3.7488   73.191   4.4949   64.401   6.7942   85.378   2.6323   79.827   4.2556 5.550812 5.003920 
1 1 1   15   17   19 o  107.184   2.4827  115.877   4.8861  116.024   5.8520  115.537   8.8781  107.462   2.7228  106.905   4.1523 0.5568008 4.965430 
1 1 1   15   17   20 o   56.992   3.1870   33.377   3.5684   35.781   4.7376   30.225   5.4250   59.484   3.9823   54.501   4.9770 4.982422 6.374086 
1 1 1   15   17   21 o  106.090   2.9016  113.746   6.1429  111.361   8.3755  116.522   9.0371  104.923   3.9912  107.257   4.2128 -2.334137 5.803237 
1 1 1   15   17   22 o   16.771   4.3888   1.4166   2.0628  -0.5563   2.6519   4.4394   3.2824   12.571   5.5131   20.971   6.8303 -8.399882 8.777636 
1 1 1   15   17   23 o   65.995   3.0826   43.513   4.0286   39.136   5.2650   49.696   6.2574   62.086   4.2401   69.903   4.4758 -7.816700 6.165296 
1 1 1   15   17   24 f  128.470   2.9954  167.696   7.6802  168.319   10.538  166.991   11.216  128.792   4.0912  128.149   4.3762 0.6431427 5.990782 
1 1 1   15   17   25 o   43.674   3.2618   19.447   2.8458   19.631   4.1327   19.281   3.9246   43.852   4.7121   43.497   4.5114 0.3552322 6.523566 
1 1 1   15   17   26 o   90.091   2.9635   81.432   5.2992   70.653   7.0309   95.609   8.0632   83.279   4.2213   96.903   4.1605 -13.62321 5.926945 
1 1 1   15   17   27 o   68.614   3.3376   45.206   4.1245   55.798   8.1000   41.498   4.7924   73.353   5.5213   63.875   3.7514 9.477757 6.675111 
1 1 1   15   17   28 o   36.007   3.5928   13.453   2.5759   14.278   3.5607   12.548   3.7310   37.236   4.7812   34.778   5.3639 2.458160 7.185510 
1 1 1   15   17   29 o   27.882   4.7281   8.5100   2.5872   8.0972   3.4239   9.0595   3.9499   27.171   6.3989   28.593   6.9623 -1.422541 9.456249 
1 1 1   15   17   30 o   44.487   5.7814   19.892   4.5775   16.363   5.3632   29.358   8.7847   38.412   7.2462   50.562   9.0107 -12.15007 11.56287 
1 1 1   15   17   31 o   46.297   4.7782   24.275   4.0141   19.925   6.5734   26.862   5.0690   41.826   8.1487   50.768   4.9923 -8.941895 9.556395 
1 1 1   15   17   32 f   43.158   4.1354   19.160   3.3572   21.952   5.9918   17.882   4.0532   44.973   6.6616   41.343   4.9019 3.629986 8.270746 
1 1 1   15   17   33 o   45.563   4.8620   0.0000   0.0000  ?   ?    21.827   4.4306  ?   ?    45.563   4.8620      ?      ? 
1 1 1   15   17   34 o   76.074   4.3233   0.0000   0.0000  ?   ?    60.344   6.5778  ?   ?    76.074   4.3233      ?      ? 
1 1 1   15   17   35 o   61.967   4.1860   42.351   4.8969   40.110   8.2469   43.571   6.0860   59.764   6.8996   64.170   4.7421 -4.406528 8.372079 
1 1 1   15   17   36 o   31.141   4.4924   10.920   2.7508   13.547   3.9734   8.5021   3.8121   35.342   5.6214   26.941   7.0091 8.400824 8.984867 
1 1 1   15   17   37 o   15.661   4.5588   1.4890   2.2978   1.4304   3.3893   1.5388   3.1258   15.799   6.5495   15.522   6.3430 0.2766685 9.117545 
1 1 1   15   17   38 o   33.031   4.4533   12.465   2.8755   10.743   3.9719   14.362   4.1684   30.116   6.7607   35.946   5.7981 -5.830168 8.906519 
1 1 1   15   17   39 o   23.660   5.4288   6.8802   2.9127   6.6676   3.8275   7.1726   4.4896   23.356   7.3539   23.963   7.9881 -0.6075878 10.85769 
1 1 1   15   17   40 o   29.949   6.5255   10.708   3.8001   10.708   3.8001  ?   ?    29.949   6.5255  ?   ?       ?      ? 
1 1 1   15   17   41 o   19.522   4.9935   4.0850   2.6499   1.5962   3.5942   7.0492   3.9225   15.729   6.6442   23.315   7.4562 -7.586003 9.987008 
1 1 1   15   17   42 o   46.586   4.1123   25.382   3.7016   27.200   4.8162   22.759   5.7859   49.590   4.8561   43.582   6.6379 6.007240 8.224532 
1 1 1   15   17   43 o   12.021   5.5821  -1.5132   3.2255  -1.5132   3.2255  ?   ?    12.021   5.5821  ?   ?       ?      ? 
1 1 1   15   17   44 o   16.692   4.6097   2.3200   2.3605   5.3620   3.5886  -0.0000   3.1340   20.260   7.1225   13.124   5.8539 7.135590 9.219440 
1 1 1   15   18    0 o   25.906   6.2723   8.7693   4.1205   8.7693   4.1205   8.7693   4.1205   25.906   8.8703   25.906   8.8703 -0.000000 0.000000 
1 1 1   15   18    1 o   70.667   3.0715   50.169   4.3390   49.534   6.0293   50.850   6.2491   70.208   4.2939   71.126   4.3929 -0.9181366 6.142910 
1 1 1   15   18    2 o  111.858   3.5189  118.996   7.4141  106.800   8.8970  146.715   13.413  103.088   4.3152  120.628   5.5595 -17.54015 7.037711 
1 1 1   15   18    3 o  201.877   4.1056  417.638   14.020  423.468   16.077  399.135   28.641  205.359   3.9144  198.395   7.2182 6.964813 8.211261 
1 1 1   15   18    4 o   48.832   3.8759   21.365   3.1536   19.481   3.5167   29.101   7.1262   44.041   3.9925   53.624   6.6446 -9.582478 7.751839 
1 1 1   15   18    5 o   60.055   4.1561   36.786   3.7603   36.987   4.1384   35.837   9.0055   60.719   3.4078   59.391   7.5815 1.327587 8.312186 
1 1 1   15   18    6 o  121.997   3.4757  150.020   7.1132  150.159   8.0998  149.554   14.872  122.348   3.3101  121.646   6.1128 0.7022552 6.951459 
1 1 1   15   18    7 o  146.690   3.4341  215.932   10.075  215.932   10.075  ?   ?   146.690   3.4341  ?   ?       ?      ? 
1 1 1   15   18    8 o  162.360   3.7274  261.164   11.482  251.455   14.037  280.792   19.958  158.085   4.4398  166.634   5.9885 -8.548752 7.454805 
1 1 1   15   18    9 o  147.954   3.0273  220.853   8.9318  231.012   12.361  209.755   12.920  151.566   4.0778  144.343   4.4755 7.223663 6.054677 
1 1 1   15   18   10 o   83.365   2.8876   70.014   4.7797   70.742   6.4057   69.101   7.1793   83.886   3.8181   82.845   4.3330 1.041367 5.775211 
1 1 1   15   18   11 o   87.020   2.8028   76.383   4.8493   78.209   6.5597   74.182   7.2010   88.201   3.7186   85.839   4.1945 2.362358 5.605532 
1 1 1   15   18   12 o   42.191   3.2657   18.014   2.6871   18.234   3.4505   17.676   4.2835   42.560   4.0537   41.822   5.1212 0.7382164 6.531368 
1 1 1   15   18   13 o   46.904   3.1159   21.950   2.8808   20.878   3.7305   23.533   4.5343   45.527   4.0970   48.281   4.6957 -2.753922 6.231776 
1 1 1   15   18   14 o  121.909   2.6834  150.266   6.3200  152.120   7.9953  147.179   10.318  123.026   3.2494  120.791   4.2711 2.235275 5.366699 
1 1 1   15   18   15 o   53.190   2.7764   28.018   2.8232   26.877   3.4790   30.217   4.8312   51.689   3.3653   54.690   4.4169 -3.000835 5.552842 
1 1 1   15   18   16 o  122.123   2.6733  149.313   6.3838  145.580   8.1622  155.193   10.245  120.266   3.3934  123.980   4.1316 -3.713936 5.346546 
1 1 1   15   18   17 o   72.537   2.7275   52.491   3.7940   51.056   4.7069   55.152   6.4108   71.223   3.3043   73.852   4.3403 -2.629097 5.454961 
1 1 1   15   18   18 o  107.924   2.5422  117.872   5.0603  118.559   6.0893  116.340   9.0975  108.609   2.8033  107.239   4.2417 1.370003 5.084322 
1 1 1   15   18   19 o   16.787   3.2322   3.3559   1.3996   4.9045   1.5478  -3.5884   3.2776   22.049   3.5098   11.525   5.4287 10.52439 6.464463 
1 1 1   15   18   20 o  154.842   3.1201  242.842   9.6565  233.227   13.385  253.278   13.945  151.650   4.4131  158.035   4.4120 -6.384827 6.240296 
1 1 1   15   18   21 o   27.560   3.1908   5.0392   1.3660   3.5543   1.4778   13.752   3.5797   18.374   4.1232   36.746   4.8708 -18.37257 6.381649 
1 1 1   15   18   22 o  109.192   3.0008  120.482   6.5346  113.717   8.8429  128.619   9.6988  105.857   4.1768  112.527   4.3096 -6.669579 6.001515 
1 1 1   15   18   23 o  101.674   3.4237  104.608   6.6320  102.592   8.1825  108.469   11.323  100.560   4.0685  102.789   5.5077 -2.229156 6.847409 
1 1 1   15   18   24 o   46.636   3.3878   22.079   3.1325   21.231   4.1330   23.222   4.8019   45.643   4.5275   47.628   5.0410 -1.984982 6.775620 
1 1 1   15   18   25 o  105.679   4.2959  112.542   8.9326   97.513   11.447  135.947   14.285   97.031   5.8986  114.328   6.2472 -17.29752 8.591874 
1 1 1   15   18   26 o   72.502   8.7067   0.0000   0.0000  ?   ?    57.342   12.625  ?   ?    72.502   8.7067      ?      ? 
1 1 1   15   18   27 o   60.588   3.7657   37.684   4.4925   39.985   7.0778   36.131   5.8139   61.964   5.7112   59.211   4.9095 2.753765 7.531306 
1 1 1   15   18   28 o   31.996   5.0974   11.597   3.1850   9.4107   4.7802   13.343   4.2713   28.902   8.0023   35.090   6.3164 -6.188372 10.19472 
1 1 1   15   18   29 o   37.849   6.4482   18.705   4.8119   22.031   5.6264   9.6436   9.2855   45.670   6.1599   30.028   11.330 15.64197 12.89646 
1 1 1   15   18   30 o   90.714   4.1043   87.153   7.3851   74.071   10.332  100.817   10.560   83.398   6.1945   98.030   5.3860 -14.63147 8.208632 
1 1 1   15   18   31 o   49.120   3.2040   25.194   3.0669   18.527   4.2508   32.432   4.4292   42.079   5.0510   56.161   3.9433 -14.08173 6.408036 
1 1 1   15   18   32 o   24.849   5.2781   7.4840   2.9862   3.4925   5.3200   9.3202   3.6082   20.884   8.3743   28.813   6.4268 -7.929558 10.55614 
1 1 1   15   18   33 f   39.884   4.3393   16.725   3.3776   19.847   5.5593   14.898   4.2524   42.528   6.5360   37.239   5.7097 5.289318 8.678664 
1 1 1   15   18   34 o   18.952   5.2867   2.9467   2.7876   3.3261   5.0254   2.7782   3.3502   20.199   8.1228   17.705   6.7689 2.494286 10.57344 
1 1 1   15   18   35 o   50.820   3.3877   27.430   3.4316   24.772   4.8201   30.162   4.8865   48.189   5.0012   53.450   4.5711 -5.260895 6.775477 
1 1 1   15   18   36 o   47.125   5.0144   27.414   4.0069   20.382   7.0241   30.806   4.8785   40.289   8.9524   53.961   4.5203 -13.67286 10.02886 
1 1 1   15   18   37 o   20.186   4.9143   4.5758   2.4310   3.6043   3.4921   5.4893   3.3861   18.716   6.9718   21.656   6.9279 -2.940592 9.828626 
1 1 1   15   18   38 o   21.874   4.7487   5.6346   2.7024   9.0914   3.5006   0.5357   4.2515   27.770   6.4253   15.978   6.9941 11.79216 9.497457 
1 1 1   15   18   39 o   24.096   5.7700   6.2369   2.8512   5.1609   3.2171   10.176   6.1555   20.906   6.7593   27.286   9.3533 -6.380152 11.54004 
1 1 1   15   18   40 f   19.808   5.0914   4.6279   2.6777   5.7094   3.4563   3.0041   4.2351   21.522   7.0088   18.095   7.3869 3.426920 10.18282 
1 1 1   15   18   41 o   14.369   4.4298   0.3665   2.4406  -0.9490   3.4695   1.6551   3.4339   13.126   5.9772   15.611   6.5394 -2.485545 8.859503 
1 1 1   15   18   42 o   16.171   4.7278   2.2650   2.4874   2.3003   3.5098   2.2295   3.5256   16.204   6.6880   16.137   6.6843 0.6702042E-01 9.455621 
1 1 1   15   18   43 o   17.409   6.8850   3.2898   3.5442   3.2898   3.5442  ?   ?    17.409   6.8850  ?   ?       ?      ? 
1 1 1   15   18   44 o   17.463   4.7692   3.2568   2.4816   5.6450   3.6188   1.1369   3.4095   20.413   7.1547   14.513   6.3080 5.900763 9.538360 
1 1 1   15   19    0 o  137.523   4.3811  191.333   16.967  191.333   16.967  191.333   16.967  137.523   6.1958  137.523   6.1958 -0.000000 0.000000 
1 1 1   15   19    1 o   70.744   4.5698   50.454   6.4517   46.489   8.8212   55.014   9.4604   67.762   6.5090   73.726   6.4160 -5.964081 9.139551 
1 1 1   15   19    2 o  159.860   4.5178  258.792   14.432  270.748   20.409  246.832   20.412  163.600   6.2374  156.120   6.5372 7.480591 9.035525 
1 1 1   15   19    3 o  209.479   5.0425  446.576   21.031  497.296   29.854  396.613   29.631  221.483   6.7396  197.476   7.5024 24.00768 10.08509 
1 1 1   15   19    4 o  144.670   3.7936  216.865   9.1493  221.781   10.453  200.757   18.920  148.637   3.5162  140.703   6.7232 7.934967 7.587203 
1 1 1   15   19    5 f   71.439   2.6729   51.322   3.7310   51.511   4.7953   51.031   5.9391   71.642   3.3467   71.236   4.1686 0.4059143 5.345800 
1 1 1   15   19    6 o  175.235   3.8602  305.740   12.875  324.545   22.164  296.161   15.818  178.993   6.1912  171.476   4.6124 7.516296 7.720454 
1 1 1   15   19    7 o  156.655   3.0785  246.945   9.6402  243.433   13.381  250.736   13.901  155.510   4.3023  157.800   4.4045 -2.290588 6.157044 
1 1 1   15   19    8 o   75.057   3.8831   56.948   5.8175   56.589   7.9701   57.357   8.5109   74.828   5.3256   75.285   5.6525 -0.4561386 7.766113 
1 1 1   15   19    9 o   80.686   3.3340   65.205   5.2629   67.860   8.4355   63.513   6.7344   81.954   5.1465   79.417   4.2399 2.537071 6.668056 
1 1 1   15   19   10 o   79.895   2.8338   64.115   4.5105   62.807   6.0881   65.708   6.7157   79.013   3.8526   80.778   4.1569 -1.764755 5.667664 
1 1 1   15   19   11 o   39.286   3.4840   15.626   2.6633   15.732   3.4019   15.459   4.2806   39.507   4.3055   39.066   5.4787 0.4407120 6.967996 
1 1 1   15   19   12 o  132.161   2.7326  175.905   6.9986  175.962   8.8661  175.810   11.400  132.303   3.3507  132.019   4.3176 0.2849426 5.465193 
1 1 1   15   19   13 o   81.941   2.6609   68.086   4.1680   69.232   5.2066   66.042   6.9550   82.997   3.1366   80.885   4.2993 2.112656 5.321881 
1 1 1   15   19   14 o   73.046   2.7119   54.411   3.7605   55.857   4.6730   51.752   6.3344   74.537   3.1347   71.555   4.4262 2.981758 5.423827 
1 1 1   15   19   15 o   43.707   2.9427   19.279   2.3086   19.260   2.7207   19.329   4.3630   43.764   3.1084   43.650   4.9977 0.1133881 5.885491 
1 1 1   15   19   16 o  116.750   2.9378  137.641   6.8556  135.039   9.5010  140.467   9.9020  115.613   4.1090  117.887   4.1998 -2.274132 5.875541 
1 1 1   15   19   17 o   44.445   2.9689   18.507   2.4903   15.858   2.9827   24.605   4.5250   39.634   3.7627   49.257   4.5933 -9.622749 5.937733 
1 1 1   15   19   18 o   48.995   3.1050   23.829   3.0001   21.453   3.8693   27.410   4.7507   46.025   4.2034   51.964   4.5711 -5.938721 6.209978 
1 1 1   15   19   19 o   38.244   4.3565   14.676   3.2644   16.781   5.2898   13.381   4.1485   40.339   6.5568   36.150   5.7379 4.188923 8.712905 
1 1 1   15   19   20 o   27.046   3.7943   6.4778   1.7456   5.2841   1.9799   10.644   3.6989   22.408   4.5761   31.684   6.0537 -9.275702 7.588696 
1 1 1   15   19   21 o   44.137   3.0481   19.418   2.3408   19.043   2.6990   20.553   4.7020   43.461   3.1051   44.813   5.2462 -1.352497 6.096236 
1 1 1   15   19   22 o   24.445   5.2606   6.3547   2.7884   5.9296   4.3038   6.6623   3.6607   23.978   7.8211   24.912   7.0374 -0.9342937 10.52112 
1 1 1   15   19   23 o   16.792   4.6780   1.3680   2.4711  -1.1947   3.7158   3.4001   3.3088   14.373   6.3936   19.212   6.8305 -4.838413 9.355939 
1 1 1   15   19   24 o   39.504   4.7201   16.743   3.5897   14.698   5.2950   18.483   4.8830   36.728   7.4679   42.280   5.7747 -5.551304 9.440179 
1 1 1   15   19   26 o  126.044   5.8945   0.0000   0.0000  ?   ?   165.792   14.859  ?   ?   126.044   5.8945      ?      ? 
1 1 1   15   19   27 f   20.547   4.3446   2.5970   2.2677  -1.0590   2.8356   9.0843   3.7772   12.370   5.5415   28.724   6.6929 -16.35350 8.689249 
1 1 1   15   19   28 o   66.134   4.1574   44.829   5.4989   44.829   5.4989  ?   ?    66.134   4.1574  ?   ?       ?      ? 
1 1 1   15   19   29 o   24.180   6.7298   6.4942   3.3721   6.4942   3.3721  ?   ?    24.180   6.7298  ?   ?       ?      ? 
1 1 1   15   19   30 o   54.069   3.7970   31.244   3.8989   32.647   4.8873   28.786   6.4661   56.217   4.3469   51.921   6.2268 4.295391 7.593995 
1 1 1   15   19   31 o   60.048   3.4121   38.003   4.0325   39.258   5.3150   36.301   6.1901   61.493   4.3216   58.603   5.2814 2.890465 6.824221 
1 1 1   15   19   32 o   17.695   4.9331   2.0706   2.7734  -1.3192   4.4113   4.2861   3.5664   15.175   6.8497   20.215   7.1010 -5.040328 9.866220 
1 1 1   15   19   33 o   41.810   5.0499   20.284   3.7521   18.200   6.6085   21.275   4.5581   38.817   8.7252   44.803   5.0868 -5.986282 10.09976 
1 1 1   15   19   34 o   76.208   4.3294   68.897   5.8090   49.882   10.016   78.534   7.1306   65.727   7.6197   86.688   4.1128 -20.96072 8.658789 
1 1 1   15   19   35 o   19.567   4.9952   3.9651   2.4974   4.5338   3.7608   3.5164   3.3402   20.474   7.2818   18.660   6.8399 1.813961 9.990458 
1 1 1   15   19   36 f   24.421   5.6014   7.1788   3.0276   7.1945   5.3342   7.1714   3.6773   24.320   8.6700   24.521   7.0945 -0.2012615 11.20276 
1 1 1   15   19   37 o   56.832   3.4428   34.827   3.9096   33.390   5.3900   36.422   5.6793   55.618   4.8456   58.047   4.8920 -2.428925 6.885553 
1 1 1   15   19   38 o   23.275   5.8306   5.5851   3.1285   3.8389   3.6696   10.231   5.9856   19.028   7.1351   27.521   9.2235 -8.492361 11.66117 
1 1 1   15   19   39 o   53.258   4.2833   29.885   4.3117   25.017   5.1707   40.996   7.8115   47.331   5.4623   59.185   6.5992 -11.85389 8.566557 
1 1 1   15   19   40 o   12.692   4.1275  -1.2941   2.3939  -1.0290   3.1332  -1.6660   3.7107   12.407   5.6579   12.977   6.0110 -0.5700636 8.254940 
1 1 1   15   19   41 o   32.677   5.3113   13.085   3.3429   10.336   4.2258   17.682   5.4645   28.275   7.3906   37.079   7.6301 -8.803762 10.62263 
1 1 1   15   19   42 o   14.061   4.2456  -1.0412   2.3910   3.9784   3.5763  -5.0980   3.2151   18.309   6.9954   9.8130   4.8130 8.495872 8.491196 
1 1 1   15   19   43 o   15.770   4.6106   1.8508   2.4185   3.7426   3.5945   0.2859   3.2692   17.925   6.9739   13.615   6.0330 4.310359 9.221266 
1 1 1   15   20    0 o   63.001   5.1531   41.624   8.9734   41.624   8.9734   41.624   8.9734   63.001   7.2876   63.001   7.2876 -0.000000 0.000000 
1 1 1   15   20    1 o   72.797   3.8346   55.040   5.1372   49.605   9.0403   57.632   6.2432   69.910   6.4657   75.685   4.1245 -5.775787 7.669207 
1 1 1   15   20    2 o  160.159   4.4687   0.0000   0.0000  ?   ?   258.365   14.314  ?   ?   160.159   4.4687      ?      ? 
1 1 1   15   20    3 o  145.555   4.3459   0.0000   0.0000  ?   ?   213.336   12.651  ?   ?   145.555   4.3459      ?      ? 
1 1 1   15   20    4 f   78.939   4.2107   0.0000   0.0000  ?   ?    62.730   6.6478  ?   ?    78.939   4.2107      ?      ? 
1 1 1   15   20    5 o   51.694   4.7302   0.0000   0.0000  ?   ?    26.953   4.8905  ?   ?    51.694   4.7302      ?      ? 
1 1 1   15   20    6 o  161.611   4.4720   0.0000   0.0000  ?   ?   263.234   14.455  ?   ?   161.611   4.4720      ?      ? 
1 1 1   15   20    7 o  160.587   3.7740  258.737   11.625  268.311   19.568  253.514   14.452  162.617   6.0167  158.558   4.5575 4.059753 7.547915 
1 1 1   15   20    8 o  148.662   4.2563  224.626   12.639  234.665   17.744  214.285   18.008  152.106   5.8327  145.218   6.2003 6.888000 8.512580 
1 1 1   15   20    9 o   64.634   2.9693   41.488   3.8102   36.588   5.0433   48.005   5.8158   60.254   4.1850   69.014   4.2135 -8.759651 5.938642 
1 1 1   15   20   10 o   49.853   3.2380   24.932   3.1742   24.207   4.1017   26.013   5.0116   48.996   4.1858   50.709   4.9415 -1.712902 6.476068 
1 1 1   15   20   11 o   36.954   3.6360   13.935   2.6293   14.330   3.4135   13.359   4.1230   37.657   4.5325   36.251   5.6867 1.405739 7.272020 
1 1 1   15   20   12 f   48.502   3.3061   24.701   3.0809   28.586   4.0632   19.444   4.7257   53.255   3.8148   43.749   5.4009 9.506149 6.612283 
1 1 1   15   20   13 o   76.514   2.9522   59.170   4.5079   59.811   6.1947   58.448   6.5723   76.982   4.0235   76.046   4.3213 0.9353790 5.904372 
1 1 1   15   20   14 o  105.418   2.7176  114.084   5.4995  119.841   6.9739  104.615   8.9432  109.140   3.1949  101.697   4.3970 7.443733 5.435174 
1 1 1   15   20   15 o  128.472   2.9765  167.060   7.6305  169.231   10.486  164.617   11.125  129.413   4.0512  127.531   4.3618 1.881775 5.952926 
1 1 1   15   20   16 o   41.304   3.1343   16.700   2.4781   15.373   3.0380   19.337   4.2838   39.002   3.8947   43.607   4.9119 -4.604286 6.268576 
1 1 1   15   20   17 o  137.030   3.0290  190.585   8.2868  199.780   11.593  180.979   11.850  140.480   4.1262  133.580   4.4355 6.899872 6.057961 
1 1 1   15   20   18 o   30.804   5.3953   10.590   3.1844   8.8109   5.6387   11.423   3.8586   28.749   8.9007   32.858   6.1001 -4.108704 10.79051 
1 1 1   15   20   19 o   17.960   4.8924   1.5948   2.5952   4.4072   3.9515  -0.5386   3.4416   21.481   7.4813   14.438   6.3067 7.042147 9.784882 
1 1 1   15   20   20 o   37.269   3.8509   14.569   2.2396   14.660   2.5199   14.223   4.8864   38.111   3.3060   36.427   6.9562 1.684620 7.701876 
1 1 1   15   20   21 o   41.805   3.4216   17.382   2.1919   17.132   2.4129   18.564   5.2427   41.235   2.9258   42.375   6.1862 -1.139923 6.843162 
1 1 1   15   20   22 o   68.585   2.5269   43.886   3.0206   40.439   3.4438   55.385   6.2895   63.373   2.7171   73.797   4.2614 -10.42395 5.053890 
1 1 1   15   20   23 o   21.352   4.7096   4.7799   2.3915   6.7221   3.1047   1.9464   3.7501   24.955   6.2326   17.749   7.0624 7.206242 9.419215 
1 1 1   15   20   24 o   21.650   6.9036   4.9194   3.3644   4.9194   3.3644  ?   ?    21.650   6.9036  ?   ?       ?      ? 
1 1 1   15   20   25 o   21.296   5.3707   4.1325   2.8971   5.8478   4.4368   2.8575   3.8252   23.672   7.9411   18.921   7.2330 4.750740 10.74137 
1 1 1   15   20   26 o   54.632   3.3812   29.423   3.6104   23.341   4.5909   39.282   5.8450   47.546   4.8279   61.718   4.7352 -14.17236 6.762433 
1 1 1   15   20   27 o   54.412   5.5693   32.591   4.5106   32.661   5.0134   32.292   10.333   56.358   4.4478   52.467   10.212 3.890881 11.13856 
1 1 1   15   20   28 f   26.722   6.6365   6.1841   3.1409   5.5507   3.3388   11.056   9.2598   22.509   6.8252   30.936   11.384 -8.426954 13.27296 
1 1 1   15   20   29 o   26.153   4.7624   7.5361   2.5914   4.8913   3.5697   10.483   3.7679   21.450   7.1229   30.856   6.3235 -9.405300 9.524788 
1 1 1   15   20   30 o   27.385   5.3064   9.4747   3.1318   11.625   3.7252   4.2922   5.7837   32.550   5.9428   22.220   8.7928 10.33034 10.61279 
1 1 1   15   20   31 o   17.904   5.0684  -1.2537   3.4281  -9.0121   4.8601   6.4285   4.8362   11.865   5.8444   23.943   8.2825 -12.07771 10.13687 
1 1 1   15   20   32 o   28.666   6.0483   9.1710   3.7669   6.1380   4.8085   13.989   6.0607   23.473   8.2454   33.859   8.8512 -10.38567 12.09670 
1 1 1   15   20   33 o   15.752   4.9923  -0.5214   3.0751  -0.0001   3.6900  -1.7062   5.5632   14.904   6.5200   16.600   7.5619 -1.696449 9.984567 
1 1 1   15   20   34 o   46.318   3.7071   23.124   3.4161   21.550   4.9613   24.544   4.7106   44.615   5.5602   48.022   4.9047 -3.407173 7.414255 
1 1 1   15   20   35 o   21.534   5.1074   5.1698   2.6038   3.9819   3.4770   6.6865   3.9290   19.368   6.9903   23.700   7.4485 -4.331520 10.21490 
1 1 1   15   20   36 o   16.382   4.7843   0.2571   3.0107  -6.2911   4.8200   4.4468   3.8554   12.646   6.1254   20.117   7.3510 -7.471351 9.568523 
1 1 1   15   20   37 o   14.212   6.2223   0.1649   3.3665   0.1649   3.3665  ?   ?    14.212   6.2223  ?   ?       ?      ? 
1 1 1   15   20   38 o   44.182   5.7820   24.325   4.9909   21.625   6.7600   27.559   7.3996   40.938   8.5364   47.427   7.8011 -6.489025 11.56408 
1 1 1   15   20   39 o   18.017   4.9467   2.8178   2.6393   0.6981   3.4751   5.7072   4.0573   14.678   6.3739   21.357   7.5667 -6.679764 9.893491 
1 1 1   15   20   40 o   51.088   3.5796   29.122   3.6414   31.638   5.1165   26.540   5.1835   53.620   4.7711   48.556   5.3377 5.064590 7.159217 
1 1 1   15   20   41 o   19.333   5.2277   4.4534   2.8435   6.0526   4.2402   3.1464   3.8331   21.247   7.7144   17.419   7.0570 3.828512 10.45533 
1 1 1   15   20   42 o   17.224   4.9911   2.8232   2.7130   3.9459   4.1981   2.0180   3.5551   18.575   7.4429   15.874   6.6518 2.700792 9.982164 
1 1 1   15   21    0 o   94.669   4.0449   91.186   10.749   91.186   10.749   91.186   10.749   94.669   5.7203   94.669   5.7203 -0.000000 0.000000 
1 1 1   15   21    1 o  103.412   4.0277  108.373   8.3285  106.451   11.817  110.270   11.740  102.485   5.7653  104.340   5.6259 -1.855225 8.055340 
1 1 1   15   21    2 o   27.763   5.3443   7.3545   3.5189   14.012   5.0740   1.1860   4.8843   36.445   7.2179   19.082   7.8835 17.36317 10.68865 
1 1 1   15   21    3 o   96.724   3.9165   94.539   7.5676   99.334   11.024   90.265   10.407   99.032   5.5661   94.415   5.5111 4.616875 7.832899 
1 1 1   15   21    4 o   63.202   4.0184   40.389   5.0563   41.524   7.5617   39.472   6.8001   63.968   5.9105   62.436   5.4457 1.532169 8.036777 
1 1 1   15   21    5 f   59.805   4.3043   36.431   5.1350   34.570   7.4001   38.160   7.1313   58.287   6.3480   61.323   5.8146 -3.036537 8.608519 
1 1 1   15   21    6 o  131.731   3.5896  175.768   8.9859  176.236   11.110  174.881   15.280  132.226   4.2012  131.237   5.8215 0.9883881 7.179123 
1 1 1   15   21    7 o   98.960   3.5234  101.120   6.5605  105.542   8.1207   92.810   11.132  102.351   3.9671   95.569   5.8240 6.781937 7.046792 
1 1 1   15   21    8 o   75.855   3.4783   57.701   5.0355   56.470   6.2199   60.043   8.5781   74.823   4.1564   76.888   5.5783 -2.065742 6.956533 
1 1 1   15   21    9 o   81.871   3.4352   66.948   5.3666   64.886   6.6135   70.924   9.1828   80.192   4.1236   83.551   5.4953 -3.359535 6.870377 
1 1 1   15   21   10 o   30.842   4.5295   8.7178   2.4866   6.8910   2.8958   13.846   4.8517   25.520   5.8032   36.164   6.9562 -10.64434 9.059011 
1 1 1   15   21   11 o   70.059   3.2045   47.868   3.9409   46.025   4.5446   53.454   7.9126   67.623   3.3603   72.494   5.4574 -4.871437 6.408944 
1 1 1   15   21   12 o  166.271   3.5704  282.714   9.4903  284.134   10.631  277.140   21.061  168.063   3.1627  164.479   6.4023 3.583588 7.140876 
1 1 1   15   21   13 o   14.124   4.2219   0.6493   1.6694   0.8912   1.8361  -0.5039   4.0093   12.528   4.9553   15.721   6.8369 -3.192909 8.443836 
1 1 1   15   21   14 o   55.821   3.4463   30.985   3.2686   30.387   3.7262   32.979   6.8074   54.909   3.3931   56.733   5.9995 -1.824566 6.892536 
1 1 1   15   21   15 o   73.546   3.1023   54.731   3.7459   54.648   4.2283   55.032   8.0750   73.706   2.8684   73.386   5.5017 0.3196640 6.204575 
1 1 1   15   21   16 f   20.868   4.3918   4.1003   1.7055   3.7390   1.9249   5.4194   3.6783   18.834   5.0183   22.902   7.2088 -4.067869 8.783518 
1 1 1   15   21   17 o   91.953   3.1386   83.435   5.1653   80.595   6.0307   91.256   10.007   89.386   3.3734   94.520   5.2937 -5.133575 6.277193 
1 1 1   15   21   18 o   82.574   3.4129   68.802   5.4340   66.903   6.7926   72.176   9.0564   81.204   4.1824   83.944   5.3943 -2.739937 6.825768 
1 1 1   15   21   19 o   43.739   3.3166   18.876   2.5862   18.164   3.0105   20.881   5.0525   42.389   3.5510   45.090   5.6027 -2.700932 6.633222 
1 1 1   15   21   20 o   76.123   3.1126   59.573   3.7683   59.996   4.2169   57.896   8.3964   77.200   2.7312   75.046   5.5942 2.153793 6.225258 
1 1 1   15   21   21 o   37.563   3.1460   12.509   1.9206   11.349   2.1212   17.788   4.5250   33.530   3.1632   41.597   5.4391 -8.067280 6.291978 
1 1 1   15   21   22 o   37.146   3.2217   14.099   1.8892   14.101   2.1058   14.090   4.2768   37.397   2.8155   36.896   5.7958 0.5013161 6.443481 
1 1 1   15   21   23 o   53.250   3.3435   29.184   3.5242   29.647   4.6863   28.582   5.3468   53.843   4.3519   52.656   5.0770 1.186596 6.686920 
1 1 1   15   21   24 o   84.664   4.9505   76.662   8.1721   79.073   10.576   73.090   12.874   86.929   6.0833   82.399   7.8118 4.530281 9.901016 
1 1 1   15   21   25 o   26.587   6.8506   5.2992   3.0353   4.7125   3.1778   11.407   10.253   21.095   6.7077   32.080   11.947 -10.98473 13.70115 
1 1 1   15   21   26 o   50.773   5.6661   26.993   4.2886   26.163   4.7279   30.846   10.188   50.364   4.6937   51.182   10.314 -0.8176804 11.33220 
1 1 1   15   21   27 o   65.154   5.2015   45.386   5.1106   44.960   5.6289   47.386   12.193   66.072   4.2597   64.237   9.4909 1.835136 10.40300 
1 1 1   15   21   28 o   17.516   4.4535   1.6346   2.3140  -1.8664   3.1678   5.6403   3.3884   12.377   5.6605   22.654   6.8770 -10.27767 8.906960 
1 1 1   15   21   29 o   27.962   5.5031   8.9239   3.0440   8.8238   3.6682   9.1452   5.4552   28.012   6.6402   27.912   8.7776 0.1002331 11.00625 
1 1 1   15   21   30 f   26.614   5.5537   7.8301   3.7825   0.6749   5.5746   13.935   5.1491   18.568   8.0682   34.659   7.6340 -16.09156 11.10740 
1 1 1   15   21   31 o   45.480   4.5937   22.779   4.1383   21.711   6.1845   23.645   5.5686   44.190   6.9977   46.770   5.9531 -2.580746 9.187405 
1 1 1   15   21   32 o   59.602   4.4919   39.111   4.7659   39.177   5.6237   38.943   8.9775   60.987   4.6106   58.216   7.7105 2.771511 8.983871 
1 1 1   15   21   33 o   28.422   5.6601   8.6942   3.0650   7.1625   3.5764   12.931   5.9479   24.780   6.9416   32.065   8.9422 -7.284401 11.32027 
1 1 1   15   21   34 o   16.860   5.1015   1.2986   2.8575   1.8502   3.3276  -0.2504   5.5763   16.258   6.5799   17.462   7.7980 -1.204062 10.20309 
1 1 1   15   21   35 o   58.353   4.1550   35.940   4.5826   32.327   5.5325   43.836   8.1791   54.664   5.0605   62.042   6.5916 -7.378033 8.310086 
1 1 1   15   21   36 o   27.264   4.7925   8.3144   3.3093   0.6278   4.6293   16.348   4.7326   16.585   7.2786   37.943   6.2365 -21.35863 9.584998 
1 1 1   15   21   37 o   23.665   6.0508   6.1277   3.1619   5.2609   3.5581   9.3826   6.8950   21.093   7.1113   26.236   9.7918 -5.142719 12.10165 
1 1 1   15   21   38 o   54.489   3.4820   32.614   3.7776   28.885   5.2566   36.596   5.4326   51.039   5.1496   57.938   4.6882 -6.899540 6.964012 
1 1 1   15   21   39 o   15.293   4.5090   1.1722   2.3613   3.2830   3.4981  -0.5946   3.2005   17.672   6.8789   12.914   5.8315 4.757950 9.018041 
1 1 1   15   21   40 o   13.574   4.1199  -0.3817   2.3156   2.7396   2.9685  -5.2329   3.7008   16.368   6.3439   10.780   5.2584 5.587865 8.239874 
1 1 1   15   21   41 o   36.572   5.0469   17.582   3.5578   21.120   4.8453   13.443   5.2410   42.400   5.7138   30.744   8.3208 11.65564 10.09377 
1 1 1   15   21   42 o   20.041   4.9003   4.6765   2.4322   7.9566   3.9159   2.6166   3.1033   24.038   7.4125   16.043   6.4114 7.994963 9.800533 
1 1 1   15   22    0 o   23.481   6.1253   7.4650   3.7544   7.4650   3.7544   7.4650   3.7544   23.481   8.6625   23.481   8.6625 -0.000000 0.000000 
1 1 1   15   22    1 o   84.832   3.4283   71.690   5.5298   69.353   6.7842   76.318   9.5455   82.942   4.0897   86.723   5.5034 -3.781807 6.856666 
1 1 1   15   22    2 o   81.957   3.5716   68.128   5.6388   68.456   7.0928   67.566   9.2959   82.363   4.3058   81.550   5.6995 0.8135605 7.143116 
1 1 1   15   22    3 o   87.918   3.4643   77.694   5.8263   76.428   7.2250   80.048   9.8524   87.049   4.1500   88.788   5.5483 -1.739418 6.928586 
1 1 1   15   22    4 o   94.749   3.4035   90.750   6.2177   90.503   7.8147   91.175   10.264   94.721   4.1251   94.777   5.4148 -0.5588531E-01 6.807098 
1 1 1   15   22    5 o   88.704   3.3189   77.929   5.7063   73.229   7.1392   86.243   9.4955   85.182   4.1906   92.227   5.1479 -7.045189 6.637895 
1 1 1   15   22    6 o   40.821   4.3922   17.680   3.2844   18.675   4.0921   15.879   5.5063   42.952   4.7636   38.690   7.3806 4.261517 8.784390 
1 1 1   15   22    7 o   36.833   4.6662   14.867   3.1352   16.482   3.9066   11.944   5.2550   40.335   4.8426   33.330   7.9776 7.005581 9.332386 
1 1 1   15   22    8 o   78.154   3.5821   63.864   5.2370   67.926   6.4875   56.267   8.8731   82.051   3.9533   74.257   5.9746 7.793976 7.164123 
1 1 1   15   22    9 o   82.225   3.4633   67.915   5.4732   66.275   6.8157   70.893   9.1841   80.990   4.2077   83.460   5.5021 -2.470161 6.926630 
1 1 1   15   22   10 o   83.914   4.0574   71.644   6.8009   75.772   9.9163   67.977   9.3448   86.187   5.7528   81.642   5.7231 4.545204 8.114714 
1 1 1   15   22   11 o   81.515   3.3311   70.685   4.3040   73.023   4.8447   61.928   9.3755   85.234   2.8420   77.796   6.0257 7.437706 6.662287 
1 1 1   15   22   12 o  120.766   3.4011  155.245   6.4656  160.122   7.2594  136.530   14.220  126.181   2.8766  115.351   6.1640 10.83017 6.802150 
1 1 1   15   22   13 o   40.637   4.0456   17.432   2.6526   17.693   3.0295   16.572   5.4909   41.867   3.6181   39.408   7.2371 2.458454 8.091142 
1 1 1   15   22   14 o   42.910   3.5119   20.772   2.5236   23.067   2.9706   14.823   4.7835   47.861   3.1034   37.958   6.3011 9.902775 7.023824 
1 1 1   15   22   15 o   74.645   2.7719   58.284   3.6454   60.662   4.2979   52.187   6.8818   77.664   2.7669   71.626   4.8040 6.038376 5.543856 
1 1 1   15   22   16 o   33.971   3.5803   12.203   2.0832   12.516   2.4518   11.390   3.9501   35.206   3.4822   32.736   6.2568 2.469620 7.160537 
1 1 1   15   22   17 o   34.098   4.2012   12.216   2.7699   14.756   3.9733   9.8151   3.8634   37.974   5.2317   30.223   6.5749 7.750830 8.402349 
1 1 1   15   22   18 o   42.757   3.4321   19.352   2.7616   21.093   3.4716   16.353   4.5570   45.640   3.8033   39.875   5.7141 5.764458 6.864153 
1 1 1   15   22   19 o   60.346   3.0235   37.766   3.3564   39.027   4.0633   35.058   5.9552   62.169   3.2679   58.523   5.0879 3.646469 6.046993 
1 1 1   15   22   20 o   48.184   2.9616   22.288   2.4129   21.213   2.7276   26.156   5.1744   45.862   2.9737   50.506   5.1226 -4.644489 5.923133 
1 1 1   15   22   21 o   23.595   5.9125   4.0644   1.5491   4.0079   1.5713   6.0210   9.2476   19.475   4.1564   27.714   11.071 -8.238771 11.82505 
1 1 1   15   22   22 o   30.070   3.8374   10.065   1.7244   10.388   1.9143   8.6751   3.9712   32.058   2.9857   28.082   7.0703 3.976149 7.674838 
1 1 1   15   22   23 o   62.930   5.0806   36.852   4.9341   34.065   5.3847   51.440   12.320   57.573   4.6764   68.287   9.0211 -10.71391 10.16113 
1 1 1   15   22   24 o   48.036   6.9778   30.157   6.1781   36.374   7.5319   17.372   10.801   58.637   6.4225   37.436   12.390 21.20115 13.95558 
1 1 1   15   22   25 o   52.740   5.2041   27.038   4.3581   25.258   4.8083   35.229   10.316   49.427   4.8640   56.054   9.2017 -6.626701 10.40821 
1 1 1   15   22   26 f   51.518   5.6731   24.544   4.1161   22.423   4.4248   38.177   11.217   46.492   4.7586   56.544   10.300 -10.05123 11.34611 
1 1 1   15   22   27 o   48.184   3.4988   23.803   3.3449   20.938   4.4143   27.665   5.1257   44.844   4.9219   51.524   4.9740 -6.680836 6.997596 
1 1 1   15   22   28 o   39.502   5.4509   17.703   4.0972   17.348   6.6193   17.924   5.2166   38.257   8.8248   40.748   6.4010 -2.491543 10.90187 
1 1 1   15   22   29 o   36.638   5.4779   15.515   4.0169   22.150   5.8299   9.5173   5.5426   45.074   6.4670   28.201   8.8435 16.87394 10.95577 
1 1 1   15   22   30 o   15.076   4.7226  -0.6826   2.8680  -2.0877   4.2175   0.5261   3.9116   14.245   6.5218   15.906   6.8322 -1.661120 9.445257 
1 1 1   15   22   31 o   27.201   5.3795   9.2832   3.1000   10.849   3.7402   5.8481   5.5407   31.061   6.2404   23.342   8.7645 7.719341 10.75910 
1 1 1   15   22   32 o   63.740   3.9587   42.281   4.7965   38.644   5.8363   49.848   8.4188   60.309   4.8387   67.171   6.2667 -6.862480 7.917315 
1 1 1   15   22   33 o   23.682   7.2034   6.5912   3.7152   6.5912   3.7152  ?   ?    23.682   7.2034  ?   ?       ?      ? 
1 1 1   15   22   34 f   23.356   5.7064   5.2611   2.9174   3.5991   3.3657   10.283   5.8508   18.633   6.8624   28.080   9.1191 -9.446814 11.41274 
1 1 1   15   22   35 o   30.153   5.7048   11.009   3.2721   10.266   3.8721   12.864   6.1200   29.387   6.7297   30.919   9.2135 -1.532492 11.40957 
1 1 1   15   22   36 o   18.412   7.6398   2.6285   4.6184   2.6285   4.6184  ?   ?    18.412   7.6398  ?   ?       ?      ? 
1 1 1   15   22   37 o   25.175   5.4829   8.5600   3.0596   9.5613   3.5468   5.6479   6.0486   28.294   6.4146   22.055   8.8939 6.238667 10.96578 
1 1 1   15   22   38 o   40.561   3.9805   18.556   3.0326   12.968   4.0371   25.792   4.5940   32.767   6.3883   48.354   4.7504 -15.58710 7.960917 
1 1 1   15   22   39 o   13.436   4.1644   0.1782   2.1613   0.9515   2.9802  -0.6799   3.1391   14.136   6.0140   12.736   5.7620 1.399278 8.328770 
1 1 1   15   22   40 o   20.214   5.1591   4.7028   2.8192   1.9314   3.7373   8.3619   4.2944   15.939   6.7561   24.490   7.7987 -8.550442 10.31814 
1 1 1   15   22   41 o   29.710   4.8542   12.692   3.0858   6.1934   5.0166   16.648   3.9139   21.247   8.2444   38.173   5.1266 -16.92521 9.708340 
1 1 1   15   23    0 o   94.638   2.9561   90.525   7.8795   90.525   7.8795   90.525   7.8795   94.638   4.1805   94.638   4.1805 -0.000000 0.000000 
1 1 1   15   23    1 o   82.793   3.0164   69.329   4.9890   71.656   6.9733   66.888   7.1408   84.243   4.1388   81.343   4.3893 2.899529 6.032852 
1 1 1   15   23    2 o  109.096   2.9402  120.235   6.4097  114.084   9.0408  126.451   9.0887  106.265   4.2539  111.927   4.0601 -5.662354 5.880467 
1 1 1   15   23    3 o   56.801   3.3377   32.935   3.7575   28.485   5.3894   37.144   5.2416   52.980   5.0863   60.622   4.3232 -7.641773 6.675335 
1 1 1   15   23    4 o   17.232   4.6426   1.4947   2.3864   4.0925   3.4371  -0.9232   3.3159   20.621   6.9894   13.844   6.1126 6.777142 9.285226 
1 1 1   15   23    5 o  110.988   2.9289  124.201   6.4832  111.761   8.9783  137.756   9.3717  105.156   4.2691  116.819   4.0112 -11.66312 5.857860 
1 1 1   15   23    6 o   65.619   3.0382   43.517   3.9849   43.073   5.5307   43.997   5.7467   65.281   4.2360   65.957   4.3564 -0.6757431 6.076327 
1 1 1   15   23    7 o  104.817   2.9348  110.990   6.1512  108.941   8.6052  113.131   8.7963  103.830   4.1439  105.804   4.1569 -1.974342 5.869518 
1 1 1   15   23    8 o   27.423   4.6652   8.2130   2.5996   10.856   3.5657   5.2137   3.7981   32.146   5.7542   22.700   7.3449 9.445807 9.330492 
1 1 1   15   23    9 o   49.685   3.8873   25.515   3.6731   26.320   4.5837   24.072   6.1403   50.957   4.4976   48.413   6.3416 2.544746 7.774598 
1 1 1   15   23   10 o   92.767   3.4846   86.598   6.2654   83.846   7.8829   91.319   10.324   90.965   4.3329   94.569   5.4586 -3.604179 6.969269 
1 1 1   15   23   11 o   48.335   3.2884   24.091   3.0858   25.449   3.9861   22.060   4.8749   50.162   3.9733   46.509   5.2408 3.653076 6.576742 
1 1 1   15   23   12 o  129.759   2.7577  170.330   6.9596  170.660   8.8723  169.803   11.221  130.089   3.4101  129.429   4.3348 0.6602478 5.515356 
1 1 1   15   23   13 o   71.559   2.7659   52.960   3.5788   54.659   4.2761   48.986   6.5392   73.700   2.9010   69.417   4.7101 4.283478 5.531751 
1 1 1   15   23   14 o   26.007   4.1360   6.4842   1.9362   5.4584   2.2704   9.2199   3.7076   22.689   5.1240   29.326   6.4938 -6.636854 8.271931 
1 1 1   15   23   15 o   66.256   2.8585   46.010   3.3980   48.152   4.0571   40.977   6.2189   69.140   2.9340   63.371   4.9067 5.768879 5.717024 
1 1 1   15   23   16 o   51.667   3.4225   27.173   3.5194   31.033   5.1056   23.679   4.8580   55.199   4.6247   48.134   5.0463 7.064484 6.844901 
1 1 1   15   23   17 o   68.580   2.7695   49.938   3.3873   53.162   4.0515   42.453   6.1740   72.660   2.7880   64.500   4.7861 8.160568 5.538901 
1 1 1   15   23   18 o   49.538   3.1819   26.432   2.6771   27.928   3.1156   22.212   5.2331   52.631   2.9598   46.444   5.6337 6.186832 6.363866 
1 1 1   15   23   19 o   47.996   5.9424   24.279   3.4420   24.069   3.6420   26.035   10.533   48.721   3.7376   47.272   11.282 1.448421 11.88475 
1 1 1   15   23   20 o   53.796   2.9919   29.417   2.9642   29.242   3.5546   29.817   5.3709   53.743   3.3070   53.849   4.9870 -0.1064529 5.983858 
1 1 1   15   23   21 o   39.322   3.2866   16.368   2.1223   16.780   2.4150   14.969   4.4472   40.745   2.9636   37.898   5.8673 2.846836 6.573290 
1 1 1   15   23   22 o   28.487   3.1697   8.2207   1.8059   8.2207   1.8059  ?   ?    28.487   3.1697  ?   ?       ?      ? 
1 1 1   15   23   23 o   39.655   5.8289   11.921   1.9707   11.400   2.0081   25.499   10.256   33.552   2.9925   45.757   11.267 -12.20481 11.65776 
1 1 1   15   23   24 o   34.402   6.4129   13.412   3.5658   13.569   3.8359   12.418   9.6740   36.105   5.3121   32.699   11.674 3.406349 12.82574 
1 1 1   15   23   25 o   54.779   3.4972   31.273   3.8198   31.848   5.2347   30.618   5.5863   55.413   4.7234   54.146   5.1586 1.267162 6.994395 
1 1 1   15   23   26 o   50.041   3.5500   26.214   3.5331   27.281   4.8184   24.974   5.1960   51.274   4.6986   48.808   5.3229 2.465836 7.100027 
1 1 1   15   23   27 o   41.626   5.1372   20.285   3.9887   13.437   5.9022   26.041   5.4115   33.637   8.7076   49.616   5.4534 -15.97897 10.27430 
1 1 1   15   23   28 o   55.461   4.7075   33.696   5.2201   33.696   7.2967   33.695   7.4711   55.524   6.5707   55.399   6.7430 0.1255493 9.415051 
1 1 1   15   23   29 o   38.269   5.6188   16.915   4.0472   18.252   6.6541   16.130   5.0987   38.880   8.7664   37.659   7.0308 1.220783 11.23750 
1 1 1   15   23   30 o   24.364   5.1272   5.9288   2.7920   2.9684   3.5150   10.989   4.5958   18.164   6.9365   30.564   7.5522 -12.40015 10.25433 
1 1 1   15   23   31 o   20.835   5.0997   4.4987   2.9531   7.4940   3.7791  -0.1992   4.7328   25.255   7.1554   16.415   7.2682 8.839659 10.19934 
1 1 1   15   23   32 o   56.367   5.0794   34.036   5.7262   34.036   5.7262  ?   ?    56.367   5.0794  ?   ?       ?      ? 
1 1 1   15   23   33 o   13.178   4.3645  -2.1105   2.5808  -1.3638   2.9702  -4.4112   5.2138   12.078   5.5081   14.277   6.7718 -2.199525 8.729009 
1 1 1   15   23   34 o   30.239   6.0819   11.482   3.5187   11.147   4.0341   12.549   7.1945   30.661   6.7603   29.817   10.112 0.8444576 12.16372 
1 1 1   15   23   35 o   23.716   7.5366   6.9283   4.0122   6.9283   4.0122  ?   ?    23.716   7.5366  ?   ?       ?      ? 
1 1 1   15   23   36 o   19.921   8.6854   0.0000   0.0000  ?   ?    2.6431   6.5021  ?   ?    19.921   8.6854      ?      ? 
1 1 1   15   23   37 o   27.920   5.4408   7.8139   3.1217   3.8645   3.6592   18.374   5.9834   18.625   7.0876   37.216   8.2567 -18.59074 10.88151 
1 1 1   15   23   38 o   18.899   5.8146   0.9556   4.0624  -2.5029   5.0661   7.1847   6.7990   14.615   6.8521   23.183   9.3961 -8.568243 11.62918 
1 1 1   15   23   39 o   14.355   6.4618   0.0000   3.8991   0.0000   3.8991  ?   ?    14.355   6.4618  ?   ?       ?      ? 
1 1 1   15   23   40 o   19.218   5.0717   4.2717   2.8488   1.1187   4.2031   6.9511   3.8745   15.711   6.9151   22.725   7.4208 -7.013897 10.14336 
1 1 1   15   23   41 o   20.856   5.0502   5.9267   2.5304   5.6588   3.9415   6.1146   3.3003   20.334   7.4323   21.379   6.8396 -1.044924 10.10049 
1 1 1   15   24    0 o  129.833   2.9676  170.022   10.873  170.022   10.873  170.022   10.873  129.833   4.1968  129.833   4.1968 -0.000000 0.000000 
1 1 1   15   24    1 o   82.231   3.0748   68.459   5.0508   72.565   7.1656   64.404   7.1204   84.710   4.2295   79.753   4.4640 4.956566 6.149501 
1 1 1   15   24    2 o  100.889   2.9026  102.774   5.8349   91.109   8.1017  115.345   8.4104   94.904   4.2684  106.875   3.9347 -11.97123 5.805265 
1 1 1   15   24    3 o   51.088   3.4169   26.638   3.4542   22.112   4.8604   31.256   4.9100   46.617   5.2131   55.559   4.4187 -8.942085 6.833881 
1 1 1   15   24    4 o   24.884   4.7040   6.4821   2.4067   8.1297   3.5699   5.1093   3.2585   27.587   6.5577   22.180   6.7460 5.407417 9.408039 
1 1 1   15   24    5 o   65.073   2.9552   42.485   3.8228   36.544   5.1714   49.643   5.6764   60.076   4.3041   70.069   4.0506 -9.993782 5.910337 
1 1 1   15   24    6 o   70.909   3.1293   50.871   4.4278   46.246   6.1292   55.920   6.4035   67.520   4.5388   74.299   4.3093 -6.778748 6.258627 
1 1 1   15   24    7 f   45.360   3.6132   21.095   3.2451   22.110   4.3620   19.837   4.8563   46.658   4.6745   44.062   5.5108 2.595768 7.226326 
1 1 1   15   24    8 o   34.424   4.0925   13.055   2.5992   15.562   3.3851   9.4535   4.0571   39.185   4.3193   29.664   6.9525 9.521811 8.184950 
1 1 1   15   24    9 o   20.444   4.7769   3.9922   2.4131   5.9756   3.2687   1.6164   3.5775   23.716   6.6340   17.172   6.8750 6.543694 9.553822 
1 1 1   15   24   10 f   79.160   4.1324   64.405   6.5181   61.734   9.5081   66.772   8.9530   77.509   6.1335   80.810   5.5395 -3.300858 8.264771 
1 1 1   15   24   11 o   23.512   5.8024   5.3027   3.1213   4.5328   6.1296   5.5722   3.6268   23.916   9.1521   23.109   7.1351 0.8069363 11.60477 
1 1 1   15   24   12 f   42.209   3.4219   17.762   2.8249   16.397   3.5815   20.010   4.5954   40.169   4.4580   44.250   5.1926 -4.080585 6.843736 
1 1 1   15   24   13 o   43.043   3.5658   19.275   2.9839   20.723   3.8889   17.201   4.6528   45.169   4.3048   40.917   5.6858 4.252560 7.131581 
1 1 1   15   24   14 o   41.647   3.1991   17.421   2.4293   17.096   2.8821   18.219   4.5146   41.130   3.5037   42.165   5.3535 -1.034935 6.398106 
1 1 1   15   24   15 o   20.507   4.5300   3.5949   1.8950   2.5755   2.2054   6.4721   3.7050   16.420   5.5986   24.593   7.1231 -8.173790 9.059946 
1 1 1   15   24   16 o   16.713   4.7587   1.4376   2.4622   2.1519   3.4164   0.6656   3.5516   17.517   6.8022   15.909   6.6566 1.608165 9.517365 
1 1 1   15   24   17 o   67.261   2.6910   45.999   3.2971   46.177   3.9300   45.577   6.0585   67.677   2.9035   66.846   4.5317 0.8307037 5.382046 
1 1 1   15   24   18 o   49.427   2.9977   26.122   2.5961   27.664   3.0702   22.253   4.8632   52.356   2.9320   46.497   5.2296 5.859299 5.995416 
1 1 1   15   24   19 o   83.692   2.7977   70.975   4.5107   69.948   5.6483   72.782   7.4946   83.062   3.4000   84.322   4.4440 -1.259834 5.595490 
1 1 1   15   24   20 o   12.159   3.7288  -0.1944   1.3246  -0.4405   1.4673   0.8891   3.0787   9.1667   4.0544   15.151   6.2592 -5.984401 7.457609 
1 1 1   15   24   21 o   75.452   4.3604   57.746   3.9656   57.213   4.1813   62.512   12.508   75.249   2.7783   75.655   8.2664 -0.4057999 8.720765 
1 1 1   15   24   22 o   24.406   5.8902   4.8954   1.6056   4.8636   1.6289   5.9828   9.5291   21.498   3.9349   27.314   11.104 -5.816088 11.78040 
1 1 1   15   24   23 f   59.356   5.3236   38.428   3.3969   38.434   3.5623   38.365   11.278   61.612   2.8909   57.100   10.247 4.511776 10.64729 
1 1 1   15   24   24 o   21.665   5.1856   4.8488   2.6731   5.8725   3.9996   4.0225   3.5936   23.217   7.5396   20.113   7.1216 3.103687 10.37125 
1 1 1   15   24   25 o   43.244   4.1703   19.652   3.4152   14.109   4.5420   26.863   5.1803   35.787   6.5931   50.701   5.1086 -14.91446 8.340691 
1 1 1   15   24   26 o   20.696   5.4668   3.9244   3.1578   1.6937   4.6859   5.7803   4.2741   18.393   7.6677   23.000   7.7941 -4.606510 10.93352 
1 1 1   15   24   27 o   17.477   5.2194   1.2296   3.1319   1.3865   4.5479   1.0881   4.3193   17.792   7.4927   17.162   7.2683 0.6300163 10.43881 
1 1 1   15   24   28 o   20.891   5.4110   3.7487   2.7941   2.3622   3.3493   6.9223   5.0673   17.176   6.7217   24.606   8.4813 -7.429365 10.82192 
1 1 1   15   24   29 o   39.777   4.4694   17.607   3.4455   18.861   4.7332   16.194   5.0254   41.848   5.6552   37.706   6.9226 4.142284 8.938883 
1 1 1   15   24   30 o   30.766   5.6762   11.640   3.5349   12.655   4.6460   10.244   5.4472   32.835   7.2679   28.696   8.7210 4.138762 11.35249 
1 1 1   15   24   31 o   46.405   3.8303   22.758   3.5152   19.690   4.5819   27.149   5.4803   42.720   5.3627   50.089   5.4705 -7.369072 7.660638 
1 1 1   15   24   32 o   29.015   6.1320   10.733   3.6239   10.927   4.1985   10.163   7.1771   30.351   7.0460   27.680   10.038 2.670361 12.26401 
1 1 1   15   24   33 o   19.777   5.4307   3.6113   2.7976   2.9475   3.2696   5.4260   5.4056   17.502   6.6882   22.053   8.5578 -4.550173 10.86131 
1 1 1   15   24   34 o   16.466   5.2239  -0.0494   2.7920  -0.6348   3.0939   2.5185   6.4798   12.909   5.7855   20.024   8.6998 -7.115348 10.44789 
1 1 1   15   24   35 o   14.659   6.8795   0.0000   0.0000  ?   ?   -3.0972   5.1519  ?   ?    14.659   6.8795      ?      ? 
1 1 1   15   24   36 o   24.929   6.3846   8.5516   3.9703   8.3301   4.8274   9.0147   6.9797   24.877   8.2832   24.980   9.7181 -0.1030788 12.76921 
1 1 1   15   24   37 o   23.071   5.6850   5.2382   3.8626  -1.4760   5.2288   13.303   5.7306   15.429   7.1424   30.714   8.8468 -15.28540 11.37009 
1 1 1   15   24   38 o   16.912   6.4860   3.0984   3.0840   3.0984   3.0840  ?   ?    16.912   6.4860  ?   ?       ?      ? 
1 1 1   15   24   39 o   19.643   5.6193   3.9047   3.5099   1.0175   4.5969   7.9409   5.4353   16.048   7.1271   23.238   8.6896 -7.190018 11.23852 
1 1 1   15   24   40 f   16.494   5.0982   1.9373   3.1523   3.2698   3.6112  -2.3291   6.4616   17.236   6.9045   15.751   7.5029 1.484873 10.19641 
1 1 1   15   25    0 o   49.017   3.7631   25.103   5.1094   25.103   5.1094   25.103   5.1094   49.017   5.3219   49.017   5.3219 -0.000000 0.000000 
1 1 1   15   25    1 o   48.101   3.5653   23.598   3.4223   24.196   4.7241   22.938   4.9645   48.777   4.8426   47.426   5.2340 1.351093 7.130563 
1 1 1   15   25    2 o   92.485   3.0225   86.593   5.5881   83.270   7.7816   90.131   8.0299   90.650   4.2921   94.321   4.2567 -3.670807 6.044971 
1 1 1   15   25    3 o   48.200   3.4454   24.007   3.2657   19.955   4.7618   27.605   4.4873   44.209   5.3855   52.192   4.2988 -7.982830 6.890875 
1 1 1   15   25    4 o   45.279   3.5085   20.829   3.1735   20.109   4.3614   21.640   4.6262   44.458   4.9051   46.100   5.0176 -1.641994 7.016909 
1 1 1   15   25    5 f   30.704   4.6994   10.213   2.8684   13.069   3.9338   6.9711   4.1914   35.760   5.5002   25.648   7.6212 10.11253 9.398729 
1 1 1   15   25    6 o   27.993   4.6721   8.3191   2.5812   6.9158   3.5135   9.9647   3.8047   25.424   6.7823   30.562   6.4275 -5.138105 9.344140 
1 1 1   15   25    7 o   37.959   4.4480   16.209   3.0825   21.691   4.1615   9.5445   4.5883   46.225   4.5014   29.693   7.6731 16.53193 8.895988 
1 1 1   15   25    8 o   49.605   3.2051   25.259   3.1063   26.360   4.0397   23.667   4.8587   51.033   3.9579   48.177   5.0425 2.856014 6.410285 
1 1 1   15   25    9 o   83.289   2.7471   69.957   4.5004   68.799   5.8357   71.656   7.0692   82.528   3.5356   84.050   4.2054 -1.521835 5.494128 
1 1 1   15   25   10 o   50.663   5.0621   27.840   4.8284   21.858   7.1786   32.782   6.5249   44.856   8.3138   56.469   5.7774 -11.61244 10.12414 
1 1 1   15   25   11 o   56.450   4.2191   33.830   4.4700   29.657   7.4939   36.134   5.5693   53.343   7.0243   59.556   4.6756 -6.213757 8.438119 
1 1 1   15   25   12 o   36.229   3.9939   13.843   2.7089   14.343   3.4360   13.020   4.4035   37.532   4.5773   34.925   6.5461 2.607471 7.987706 
1 1 1   15   25   13 o   33.244   4.4331   12.770   2.7419   16.512   3.5697   7.3857   4.2821   40.283   4.4307   26.205   7.6797 14.07872 8.866222 
1 1 1   15   25   14 f   25.203   4.6747   6.9768   2.3735   7.6756   3.0405   5.8866   3.7978   26.789   5.8372   23.617   7.3032 3.171837 9.349346 
1 1 1   15   25   15 o   12.030   3.9154  -2.1504   2.1662  -1.5326   2.9098  -2.9183   3.2445   12.187   5.5288   11.872   5.5457 0.3157959 7.830892 
1 1 1   15   25   16 o   82.526   2.7063   70.077   4.0414   71.405   4.8147   66.910   7.4351   84.142   2.8611   80.910   4.5947 3.232086 5.412661 
1 1 1   15   25   17 o   68.018   2.6642   44.877   3.3099   41.995   3.8939   52.381   6.2840   64.462   3.0203   71.575   4.3898 -7.113380 5.328472 
1 1 1   15   25   18 o   69.774   2.9210   52.633   3.5476   56.288   4.1950   43.455   6.6469   74.665   2.8092   64.883   5.1222 9.781311 5.841976 
1 1 1   15   25   19 o   24.399   5.8525   5.8846   2.0059   6.0829   2.0461   0.9887   10.168   24.004   4.4283   24.795   10.835 -0.7906666 11.70502 
1 1 1   15   25   20 o   55.745   5.8301   34.830   3.8275   34.994   4.0636   33.540   11.395   58.664   3.4634   52.827   11.134 5.837528 11.66026 
1 1 1   15   25   21 o   45.204   6.3477   23.583   3.2448   23.708   3.3999   22.307   10.867   48.268   3.5219   42.140   12.197 6.127682 12.69544 
1 1 1   15   25   22 o   12.827   3.8134   0.3832   1.3461   0.1951   1.4968   1.1788   3.0778   10.240   4.3048   15.415   6.2958 -5.174443 7.626759 
1 1 1   15   25   23 o   19.474   4.0772   4.1311   1.4873   4.3408   1.6428   3.1777   3.5028   20.178   4.2086   18.770   6.9843 1.407755 8.154315 
1 1 1   15   25   24 o   49.081   4.3548   25.212   4.2166   28.752   6.6617   22.845   5.4466   51.758   6.4354   46.404   5.8687 5.354767 8.709508 
1 1 1   15   25   25 o   52.724   4.2237   29.643   4.3876   30.719   6.8558   28.896   5.7101   53.244   6.4381   52.204   5.4691 1.040024 8.447496 
1 1 1   15   25   26 o   26.369   5.7604   8.2300   3.3955   6.6356   5.1572   9.4500   4.5112   24.327   8.5396   28.412   7.7333 -4.085529 11.52081 
1 1 1   15   25   27 o   52.220   3.6589   28.431   3.7740   25.875   4.8930   32.185   5.9297   49.506   4.9418   54.934   5.3971 -5.427864 7.317782 
1 1 1   15   25   28 o   63.654   3.5433   43.501   4.4346   51.110   6.1905   35.481   6.3555   69.841   4.4319   57.466   5.5298 12.37523 7.086639 
1 1 1   15   25   29 o   15.871   4.8263   0.1130   2.8054  -1.6098   3.7217   2.3798   4.2692   13.540   6.1723   18.201   7.4212 -4.661742 9.652536 
1 1 1   15   25   30 o   20.327   5.4396   3.2057   3.0922   0.7234   3.9189   7.3012   5.0336   15.939   6.8422   24.715   8.4583 -8.775669 10.87927 
1 1 1   15   25   31 o   25.864   5.5880   7.7915   3.1410   5.8877   4.0280   10.745   5.0174   22.411   7.5664   29.318   8.2251 -6.907011 11.17593 
1 1 1   15   25   32 o   23.912   6.3774   5.7554   4.1713   2.5067   5.2251   11.464   6.9266   19.017   8.0208   28.807   9.9173 -9.790199 12.75482 
1 1 1   15   25   33 o   43.337   5.6135   23.618   4.8161   9.0985   6.5024   41.261   7.1681   26.055   9.5441   60.618   5.9125 -34.56281 11.22704 
1 1 1   15   25   34 o   22.464   5.9486   5.9981   3.9824   8.8830   4.8810   0.2534   6.8878   26.157   8.3127   18.771   8.5113 7.386549 11.89717 
1 1 1   15   25   35 o   56.724   4.0877   35.140   4.3459   32.326   5.2280   41.432   7.8182   54.275   4.8162   59.174   6.6061 -4.899349 8.175385 
1 1 1   15   25   36 o   19.896   5.8815   4.0475   3.7186   3.9574   4.4616   4.2524   6.7298   19.144   7.6721   20.648   8.9167 -1.503506 11.76306 
1 1 1   15   25   37 o   17.825   7.2147   3.2137   4.0011   3.2137   4.0011  ?   ?    17.825   7.2147  ?   ?       ?      ? 
1 1 1   15   25   38 o   14.153   6.4411  -0.4495   4.0156  -0.4495   4.0156  ?   ?    14.153   6.4411  ?   ?       ?      ? 
1 1 1   15   25   39 f   17.543   5.2870   1.9298   3.2243  -0.4367   4.0584   5.9805   5.3095   14.165   6.4541   20.922   8.3758 -6.757159 10.57403 
1 1 1   15   26    0 o   74.105   3.2245   55.971   6.7057   55.971   6.7057   55.971   6.7057   74.105   4.5602   74.105   4.5602 -0.000000 0.000000 
1 1 1   15   26    1 o   83.249   2.9440   70.311   4.8918   75.563   6.9303   65.097   6.9059   86.390   4.0110   80.107   4.3104 6.282509 5.887959 
1 1 1   15   26    2 o   47.223   3.6580   22.734   3.4499   21.091   4.7899   24.505   4.9729   45.435   5.2712   49.012   5.0731 -3.577587 7.315909 
1 1 1   15   26    3 o   24.036   5.0592   6.0915   2.5947   5.9732   3.4344   6.2489   3.9604   23.717   6.8544   24.354   7.4431 -0.6374016 10.11843 
1 1 1   15   26    4 o   63.268   5.4948   49.522   5.2402   56.564   6.1085   29.897   10.198   74.706   4.0883   51.830   10.201 22.87641 10.98965 
1 1 1   15   26    5 f   62.287   2.8910   38.670   3.5603   35.199   4.6290   43.697   5.5708   58.955   3.9259   65.618   4.2449 -6.662632 5.781969 
1 1 1   15   26    6 o   28.508   4.4570   8.4516   2.4589   6.8514   3.2047   10.742   3.8340   25.265   6.3456   31.752   6.2604 -6.486835 8.913976 
1 1 1   15   26    7 o   35.712   3.8928   12.652   2.6547   9.7229   3.3874   17.314   4.2739   30.284   5.7995   41.140   5.1944 -10.85572 7.785669 
1 1 1   15   26    8 o   56.319   3.0085   31.805   3.3438   29.861   4.3356   34.658   5.2530   54.274   3.9942   58.365   4.5002 -4.091213 6.017091 
1 1 1   15   26    9 o   46.205   3.2349   21.471   2.9616   19.898   3.8825   23.661   4.5801   44.238   4.3882   48.171   4.7540 -3.933075 6.469719 
1 1 1   15   26   10 o   17.502   4.4470   2.3181   2.2513   4.6321   2.8467  -1.5452   3.6783   21.008   6.2886   13.995   6.2894 7.012768 8.893995 
1 1 1   15   26   11 o   82.872   4.5316   73.207   7.2847   58.091   10.859   85.576   9.8230   74.433   7.2945   91.311   5.3789 -16.87754 9.063205 
1 1 1   15   26   12 o   76.018   3.0615   59.011   4.6376   63.037   6.4552   54.716   6.6669   78.776   4.0972   73.260   4.5502 5.516609 6.122995 
1 1 1   15   26   13 o   86.138   2.7741   75.646   4.6585   76.849   5.9860   73.798   7.4184   87.160   3.4339   85.115   4.3578 2.044998 5.548191 
1 1 1   15   26   14 o   70.076   3.1872   50.234   4.4596   47.385   6.3445   53.017   6.2698   68.058   4.6611   72.095   4.3483 -4.036522 6.374444 
1 1 1   15   26   15 o   34.125   4.0666   12.564   2.6021   13.535   3.3428   11.072   4.1453   36.344   4.5988   31.906   6.7083 4.438839 8.133288 
1 1 1   15   26   16 o   25.826   5.6690   7.1939   2.8010   7.4676   3.0809   5.8898   6.7253   26.266   5.9946   25.385   9.6237 0.8814583 11.33804 
1 1 1   15   26   17 o   87.552   4.0284   81.990   4.8367   82.908   5.2298   76.563   12.716   90.577   2.8869   84.527   7.5218 6.050652 8.056815 
1 1 1   15   26   18 o   39.184   5.6708   14.381   2.5250   13.848   2.6305   20.635   9.0078   36.892   3.5651   41.476   10.767 -4.584064 11.34167 
1 1 1   15   26   19 o   35.823   6.3095   15.417   2.6000   15.653   2.6814   11.717   10.635   39.240   3.4166   32.406   12.148 6.833710 12.61896 
1 1 1   15   26   20 o   67.552   3.1474   49.434   3.8858   54.183   4.7788   40.167   6.6758   73.035   3.2716   62.068   5.3778 10.96714 6.294744 
1 1 1   15   26   21 o   50.667   5.9102   27.834   3.3469   27.582   3.5154   30.271   10.942   52.027   3.3784   49.307   11.327 2.720612 11.82044 
1 1 1   15   26   22 o   58.273   3.0311   34.421   3.1603   33.694   3.7031   36.371   6.0629   57.543   3.2177   59.003   5.1378 -1.459309 6.062231 
1 1 1   15   26   23 o   38.524   3.2148   13.232   2.1351   11.407   2.4030   20.076   4.6532   33.376   3.5998   43.672   5.3275 -10.29620 6.429677 
1 1 1   15   26   24 f   16.505   4.2610   2.0444   1.2380   1.8843   1.3048   3.4906   3.9216   13.533   4.2976   19.476   7.3590 -5.943102 8.521970 
1 1 1   15   26   25 o   18.395   5.1260   2.6575   2.6683   2.3799   3.3049   3.1771   4.5222   17.161   6.6849   19.630   7.7728 -2.469519 10.25205 
1 1 1   15   26   26 o   40.187   4.3631   17.570   3.5028   18.063   4.8936   17.051   5.0159   40.859   5.9884   39.514   6.3470 1.344696 8.726105 
1 1 1   15   26   27 o   27.918   5.3979   9.2110   3.1587   7.0534   4.4219   11.459   4.5138   24.542   7.9236   31.294   7.3324 -6.752546 10.79571 
1 1 1   15   26   28 o   62.091   5.0026   46.095   5.5221   36.478   9.6180   50.825   6.7444   55.051   8.7355   69.130   4.8781 -14.07910 10.00524 
1 1 1   15   26   29 o   40.430   5.9736   21.603   4.5016   14.709   7.7284   25.143   5.5380   32.876   10.461   47.985   5.7705 -15.10938 11.94724 
1 1 1   15   26   30 o   35.119   6.3357   15.902   4.5452   12.367   6.3561   19.601   6.5023   30.540   9.4490   39.698   8.4427 -9.157936 12.67136 
1 1 1   15   26   31 o   18.378   5.4533   1.0520   3.5798  -2.5843   4.8169   5.5385   5.3504   14.596   6.7945   22.159   8.5316 -7.563712 10.90657 
1 1 1   15   26   32 o   25.460   5.8758   7.6343   3.2552   6.1772   3.9330   10.803   5.7998   22.564   7.4766   28.356   9.0665 -5.792061 11.75163 
1 1 1   15   26   33 o   16.382   5.1915  -0.1129   3.5088  -0.2057   4.7436  -0.0008   5.2139   15.994   7.1662   16.770   7.5134 -0.7759867 10.38294 
1 1 1   15   26   34 o   16.070   5.1153  -0.0955   3.4633   0.5883   4.5664  -1.0215   5.3139   16.176   7.1537   15.964   7.3137 0.2117596 10.23059 
1 1 1   15   26   35 o   37.393   5.5470   17.299   4.2341   9.0577   5.4642   29.684   6.6985   25.239   8.7968   49.548   6.7596 -24.30894 11.09399 
1 1 1   15   26   36 o   14.343   6.4544  -0.2308   3.8871  -0.2308   3.8871  ?   ?    14.343   6.4544  ?   ?       ?      ? 
1 1 1   15   26   37 o   17.888   7.3299   3.3787   4.1857   3.3787   4.1857  ?   ?    17.888   7.3299  ?   ?       ?      ? 
1 1 1   15   26   38 o   26.274   6.2709   10.180   3.9254   7.6254   5.1482   13.728   6.0669   22.891   8.4774   29.657   9.2428 -6.765648 12.54172 
1 1 1   15   27    0 o   36.330   4.0512   14.094   3.9177   14.094   3.9177   14.094   3.9177   36.330   5.7293   36.330   5.7293 -0.000000 0.000000 
1 1 1   15   27    1 o   20.428   5.0532   3.7793   2.6222   5.4929   3.7034   2.0565   3.7133   22.960   7.2345   17.896   7.0570 5.063951 10.10639 
1 1 1   15   27    2 o   41.106   3.6405   17.499   2.9451   14.208   4.2135   20.643   4.1181   37.182   5.6661   45.029   4.5727 -7.847717 7.281086 
1 1 1   15   27    3 o   48.762   3.4436   24.406   3.3372   26.737   4.6395   21.908   4.8039   51.255   4.5258   46.269   5.1913 4.986443 6.887137 
1 1 1   15   27    4 o   60.298   2.9740   36.592   3.5481   34.812   4.6428   39.091   5.5012   58.603   3.9613   61.994   4.4369 -3.391041 5.947911 
1 1 1   15   27    5 o   94.776   2.7433   91.147   5.1069   91.744   6.6394   90.283   7.9915   95.277   3.4843   94.276   4.2383 1.000160 5.486664 
1 1 1   15   27    6 o   56.397   3.0261   31.852   3.3761   29.314   4.3998   35.485   5.2648   53.744   4.0933   59.049   4.4580 -5.305790 6.052168 
1 1 1   15   27    7 o   78.981   2.9857   65.548   4.5290   73.806   5.9006   53.707   7.0657   85.451   3.4526   72.511   4.8722 12.94043 5.971501 
1 1 1   15   27    8 o   62.699   2.9555   39.647   3.6622   38.097   4.7837   41.841   5.6923   61.294   3.9023   64.104   4.4399 -2.810154 5.911039 
1 1 1   15   27    9 o   55.273   3.1479   31.777   3.3984   35.445   4.5317   27.063   5.1370   59.127   3.8322   51.419   4.9952 7.707455 6.295867 
1 1 1   15   27   10 o   42.397   3.4066   18.155   2.8573   16.931   3.7287   19.896   4.4473   40.733   4.5771   44.060   5.0468 -3.327682 6.813210 
1 1 1   15   27   11 o  136.466   3.5243  197.030   8.4249  204.324   9.9014  177.897   16.037  142.057   3.4850  130.875   6.1267 11.18221 7.048506 
1 1 1   15   27   12 f  103.473   3.6555  107.487   7.1835  119.106   12.520  101.786   8.7707  107.122   5.8440   99.824   4.3931 7.297966 7.311060 
1 1 1   15   27   13 o   30.758   5.9460   7.9203   3.4029   5.1475   3.8625   17.535   7.1925   22.314   7.4093   39.201   9.3016 -16.88678 11.89191 
1 1 1   15   27   14 o   79.293   4.1577   64.815   5.0672   64.406   5.6006   66.660   11.896   79.650   3.5158   78.935   7.5356 0.7145386 8.315372 
1 1 1   15   27   15 o   33.119   5.9610   12.750   3.1773   13.200   3.4273   10.001   8.4743   35.815   4.7848   30.423   10.920 5.391054 11.92202 
1 1 1   15   27   16 o   99.582   4.1766  109.671   6.4175  113.603   7.1869   94.201   14.256  105.753   3.3979   93.410   7.6308 12.34305 8.353150 
1 1 1   15   27   17 o   31.274   6.2470   9.4535   3.0703   8.7923   3.2935   13.840   8.4831   28.455   5.9772   34.094   10.971 -5.638943 12.49397 
1 1 1   15   27   18 o   47.882   3.5157   25.628   2.7546   27.376   3.1734   20.285   5.5476   51.974   3.0529   43.791   6.3342 8.182831 7.031501 
1 1 1   15   27   19 o   67.689   3.0490   50.844   3.5197   55.147   4.1444   39.709   6.6670   73.795   2.8080   61.583   5.4130 12.21217 6.097991 
1 1 1   15   27   20 o   53.720   6.1223   33.708   3.7575   33.991   3.9751   31.329   11.513   57.725   3.4431   49.714   11.751 8.011417 12.24459 
1 1 1   15   27   21 o   51.337   3.6812   28.069   3.6414   29.645   4.6611   25.600   5.8333   53.569   4.3506   49.106   5.9395 4.462772 7.362399 
1 1 1   15   27   22 o   68.345   3.3356   49.777   4.3830   53.217   5.6167   44.419   7.0092   71.880   3.9070   64.811   5.4074 7.068977 6.671197 
1 1 1   15   27   23 o   23.941   4.4184   6.5288   1.8577   6.7996   2.0491   5.2782   4.4028   25.643   3.9954   22.239   7.8820 3.403490 8.836780 
1 1 1   15   27   24 o   52.677   3.0969   26.342   2.7958   24.115   3.1616   34.327   5.9873   48.526   3.2576   56.827   5.2680 -8.301079 6.193837 
1 1 1   15   27   25 o   31.563   6.5593   13.185   4.2310   8.2449   9.6470   14.361   4.7080   27.548   11.181   35.577   6.8614 -8.029140 13.11866 
1 1 1   15   27   26 o   21.686   6.0922   3.4973   3.4284   7.6170   7.1590   2.2713   3.9053   25.702   9.8749   17.670   7.1378 8.032618 12.18445 
1 1 1   15   27   27 o   23.732   6.4079   5.9474   3.9460   6.9762   7.3818   5.5359   4.6691   25.101   9.9334   22.363   8.0976 2.737804 12.81575 
1 1 1   15   27   28 o   47.330   4.4357   24.591   4.1739   22.221   5.5492   27.678   6.3340   44.793   6.1942   49.867   6.3509 -5.074318 8.871400 
1 1 1   15   27   29 o   21.037   5.6782   4.4154   3.1596   3.6269   3.8475   6.0483   5.5370   19.072   7.2648   23.002   8.7287 -3.929836 11.35641 
1 1 1   15   27   30 o   26.216   5.5760   8.3983   3.2431   5.9804   4.4020   11.269   4.7961   22.400   7.8870   30.033   7.8844 -7.633446 11.15207 
1 1 1   15   27   31 o   16.524   5.0851  -0.4718   3.2337  -3.4647   4.1958   3.9062   5.0748   12.939   6.1086   20.110   8.1311 -7.171085 10.17010 
1 1 1   15   27   32 o   34.850   5.8728   15.004   3.9897   12.110   5.1022   19.559   6.4008   30.676   8.1685   39.023   8.4401 -8.347809 11.74564 
1 1 1   15   27   33 o   31.517   6.4675   13.012   4.1630   10.350   5.1215   18.196   7.1473   27.634   8.4680   35.399   9.7780 -7.764662 12.93504 
1 1 1   15   27   34 o   43.053   5.3318   21.974   4.3278   14.009   5.4912   35.034   7.0314   31.918   8.4628   54.188   6.4879 -22.27054 10.66359 
1 1 1   15   27   35 o   20.147   7.7016   4.8929   4.3368   4.8929   4.3368  ?   ?    20.147   7.7016  ?   ?       ?      ? 
1 1 1   15   27   36 o   27.160   5.4247   8.3129   3.5188   2.2124   4.3903   19.272   5.8843   16.850   7.2378   37.470   8.0824 -20.62040 10.84944 
1 1 1   15   27   37 o   37.410   5.2601   18.911   4.5600   4.3028   6.1729   36.458   6.7654   19.771   8.5391   55.050   6.1448 -35.27856 10.52019 
1 1 1   15   28    0 o   84.931   3.0701   73.321   7.3341   73.321   7.3341   73.321   7.3341   84.931   4.3417   84.931   4.3417 -0.000000 0.000000 
1 1 1   15   28    1 o   60.443   3.3622   37.350   4.0584   36.103   5.8342   38.519   5.6492   59.424   4.9090   61.463   4.5956 -2.039295 6.724382 
1 1 1   15   28    2 o   32.339   4.4731   11.252   2.7506   11.941   3.5155   10.163   4.4168   34.136   5.1492   30.542   7.3159 3.593651 8.946280 
1 1 1   15   28    3 o   22.163   4.4106   5.0027   2.2397   8.1504   3.1789   1.9003   3.1560   27.592   5.9310   16.734   6.5297 10.85719 8.821246 
1 1 1   15   28    4 o   67.608   2.9302   46.141   3.9275   44.208   5.1779   48.759   6.0270   66.009   3.9222   69.207   4.3544 -3.198433 5.860345 
1 1 1   15   28    5 o   77.147   2.8787   60.407   4.3830   60.096   5.7455   60.841   6.7787   77.006   3.7305   77.287   4.3854 -0.2809448 5.757496 
1 1 1   15   28    6 o   54.172   3.4522   30.198   3.6915   24.480   5.1730   36.131   5.2695   48.807   5.2995   59.537   4.4254 -10.73038 6.904300 
1 1 1   15   28    7 o   58.239   3.1374   34.070   3.5983   31.767   4.6371   37.556   5.7049   55.874   4.1496   60.603   4.7068 -4.728630 6.274780 
1 1 1   15   28    8 o   65.529   2.9934   43.208   3.8337   41.267   4.8791   46.340   6.1980   63.742   3.8272   67.316   4.6037 -3.573654 5.986760 
1 1 1   15   28    9 o   83.057   2.7914   69.992   4.5549   69.093   5.8973   71.322   7.1712   82.528   3.5729   83.586   4.2897 -1.057716 5.582789 
1 1 1   15   28   10 o   81.204   4.0207   66.234   5.2551   64.715   5.8674   72.395   11.815   79.805   3.6761   82.604   7.1519 -2.798607 8.041326 
1 1 1   15   28   11 o   15.714   6.2097   1.5840   2.8809   1.5840   2.8809  ?   ?    15.714   6.2097  ?   ?       ?      ? 
1 1 1   15   28   12 o   29.506   9.8411   9.6311   6.8141   9.6311   6.8141  ?   ?    29.506   9.8411  ?   ?       ?      ? 
1 1 1   15   28   13 o   68.682   4.8330   50.989   6.4562   55.491   8.4842   44.794   9.9512   72.897   5.8193   64.467   7.7180 8.430367 9.666034 
1 1 1   15   28   14 o   18.844   5.4060   2.2688   3.1043   4.2337   3.3311 -10.7028   8.5587   20.378   6.8808   17.310   8.3399 3.067760 10.81200 
1 1 1   15   28   15 o   59.344   3.1341   36.297   3.5935   36.603   4.5466   35.789   5.8658   59.892   3.7957   58.796   4.9883 1.096058 6.268217 
1 1 1   15   28   16 o   42.507   3.5227   18.845   2.9087   19.307   3.7283   18.127   4.6498   43.365   4.2987   41.650   5.5820 1.715195 7.045415 
1 1 1   15   28   17 o   78.082   3.1534   62.674   4.9145   59.515   6.6927   66.371   7.2397   75.984   4.4040   80.181   4.5146 -4.196281 6.306891 
1 1 1   15   28   18 o   30.881   5.6363   10.461   3.4986   14.233   5.5332   7.9485   4.5159   35.266   8.0233   26.495   7.9184 8.771006 11.27270 
1 1 1   15   28   19 o   20.936   5.9407   3.5389   2.8475   3.9448   3.0064  -0.0000   8.8766   19.507   6.5368   22.364   9.9216 -2.856955 11.88136 
1 1 1   15   28   20 o   54.658   3.4523   31.666   3.5935   32.856   4.5066   29.588   5.9550   56.479   3.9896   52.837   5.6353 3.642696 6.904564 
1 1 1   15   28   21 o   52.535   3.2080   27.732   3.0901   26.239   3.6569   31.459   5.7786   50.544   3.6175   54.526   5.2989 -3.981956 6.415961 
1 1 1   15   28   22 o   21.337   4.8399   3.4926   2.5592   0.2590   3.1898   9.3351   4.2876   14.341   6.1652   28.332   7.4624 -13.99109 9.679720 
1 1 1   15   28   23 o   14.748   4.4015  -1.1030   1.6900  -2.0536   1.8298   4.4144   4.4083   8.4921   4.0202   21.005   7.8314 -12.51278 8.803000 
1 1 1   15   28   24 f   31.202   4.5727   10.464   2.0977   10.274   2.2826   11.496   5.3202   31.567   3.6154   30.836   8.4004 0.7309952 9.145327 
1 1 1   15   28   25 o   14.614   4.1881   1.6031   1.0513   1.7176   1.0735  -1.0806   5.1972   12.780   3.8690   16.449   7.4292 -3.668584 8.376289 
1 1 1   15   28   26 o   28.770   6.0475   10.556   3.9076   7.0090   6.1584   12.947   5.0557   24.674   9.2450   32.866   7.7986 -8.191793 12.09497 
1 1 1   15   28   27 o   18.288   5.4742   1.2031   3.3537   4.2436   5.6548  -0.4466   4.1653   21.350   8.6036   15.225   6.7710 6.124461 10.94844 
1 1 1   15   28   28 o   15.157   4.7245  -0.4506   2.9223  -3.3752   4.5002   1.6819   3.8427   13.632   6.4038   16.681   6.9481 -3.048731 9.449092 
1 1 1   15   28   29 o   61.453   3.8741   40.783   4.6805   31.821   6.2145   52.530   7.1149   53.440   5.8145   69.466   5.1211 -16.02530 7.748173 
1 1 1   15   28   30 o   15.068   4.8700  -1.3378   3.2833  -0.8736   4.5063  -1.8631   4.7936   15.191   6.8865   14.945   6.8879 0.2459736 9.739978 
1 1 1   15   28   31 f   28.022   5.6825   9.6933   3.3539   7.3666   4.3557   13.082   5.2565   24.174   7.8681   31.869   8.2009 -7.694345 11.36496 
1 1 1   15   28   32 o   20.414   5.8363   3.7788   3.2730   2.5314   3.7831   7.4907   6.5261   17.144   6.9873   23.685   9.3504 -6.540958 11.67267 
1 1 1   15   28   33 o   16.212   6.8618   1.7794   3.8462   1.7794   3.8462  ?   ?    16.212   6.8618  ?   ?       ?      ? 
1 1 1   15   28   34 o   39.310   6.3588   18.334   4.9993   18.334   4.9993  ?   ?    39.310   6.3588  ?   ?       ?      ? 
1 1 1   15   28   35 o   16.457   5.0929   1.6145   3.0475   1.2148   3.7589   2.3812   5.2057   15.237   6.6232   17.677   7.7384 -2.439223 10.18576 
1 1 1   15   28   36 o   17.617   5.2137   2.8341   3.2208   4.5442   4.0784  -0.0000   5.2503   19.227   7.4392   16.007   7.3069 3.220232 10.42746 
1 1 1   15   28   37 o   14.410   6.7521   0.0000   0.0000  ?   ?   -1.3763   4.8913  ?   ?    14.410   6.7521      ?      ? 
1 1 1   15   29    0 o   36.313   5.0912   14.904   4.6537   14.904   4.6537   14.904   4.6537   36.313   7.2001   36.313   7.2001 -0.000000 0.000000 
1 1 1   15   29    1 o   36.044   4.4829   14.006   3.0414   7.2784   4.1373   21.918   4.4864   25.865   7.5387   46.223   4.8530 -20.35775 8.965734 
1 1 1   15   29    2 o   75.800   2.8522   58.503   4.2416   58.546   5.4940   58.441   6.6735   75.966   3.6161   75.634   4.4117 0.3320236 5.704309 
1 1 1   15   29    3 o   81.808   3.9026   66.368   5.2807   64.212   5.9406   74.490   11.528   79.509   3.7358   84.108   6.8532 -4.599548 7.805289 
1 1 1   15   29    4 o   46.673   5.9626   27.039   4.0659   28.965   4.5267   18.999   9.2492   53.267   4.2491   40.079   11.142 13.18815 11.92513 
1 1 1   15   29    5 f   67.428   4.2222   49.111   4.6448   50.560   5.2849   44.189   9.7370   70.523   3.7469   64.333   7.5676 6.190010 8.444442 
1 1 1   15   29    6 o   40.349   5.6658   20.784   3.6611   23.144   4.1566   12.618   7.7317   47.564   4.3696   33.134   10.455 14.42938 11.33170 
1 1 1   15   29    7 o   23.639   5.3378   6.4418   3.0662   8.4798   3.4406  -1.4223   6.7587   27.935   6.3072   19.344   8.6133 8.590483 10.67563 
1 1 1   15   29    8 o   38.922   5.7439   20.454   3.5810   22.984   3.9948   10.103   8.0796   47.425   4.2117   30.420   10.688 17.00456 11.48777 
1 1 1   15   29    9 o   25.134   4.9330   7.9814   3.3013   11.405   3.5832 -11.2465   8.4913   33.167   5.4016   17.102   8.2559 16.06590 9.865962 
1 1 1   15   29   10 o   21.497   5.8495   4.1631   2.9501   4.9702   3.1376  -1.9917   8.6645   21.574   6.6315   21.421   9.6381 0.1530628 11.69909 
1 1 1   15   29   11 o   57.586   5.4537   40.591   4.9893   27.076   9.2877   46.073   5.9152   48.191   9.9738   66.981   4.4156 -18.79070 10.90749 
1 1 1   15   29   12 o   55.952   4.7501   33.766   5.2078   30.264   7.9150   36.440   6.9156   52.959   7.4729   58.946   5.8660 -5.987457 9.500209 
1 1 1   15   29   13 o   94.526   3.1816   91.920   6.0149   92.040   8.5013   91.800   8.5113   94.591   4.4937   94.461   4.5052 0.1301804 6.363181 
1 1 1   15   29   14 o   83.901   4.7567   0.0000   0.0000  ?   ?    72.752   7.9819  ?   ?    83.901   4.7567      ?      ? 
1 1 1   15   29   15 o   44.815   5.9736   0.0000   0.0000  ?   ?    21.248   5.3542  ?   ?    44.815   5.9736      ?      ? 
1 1 1   15   29   16 o   28.239   5.7001   9.8540   3.6606   3.7265   6.4711   12.738   4.4392   22.576   9.1598   33.902   6.7867 -11.32607 11.40010 
1 1 1   15   29   17 o   40.223   5.0013   17.013   3.8639   22.827   6.2201   13.360   4.9306   46.015   6.7588   34.432   7.3736 11.58324 10.00254 
1 1 1   15   29   18 o   65.972   3.8990   46.880   4.9081   49.514   6.2098   42.496   8.0117   69.083   4.4945   62.862   6.3724 6.220402 7.797954 
1 1 1   15   29   19 o   33.685   7.2377   12.935   4.7358   12.935   4.7358  ?   ?    33.685   7.2377  ?   ?       ?      ? 
1 1 1   15   29   20 o   12.821   4.1269  -0.7828   1.9468  -0.4073   2.1798  -2.2633   4.3281   11.281   4.9717   14.362   6.5885 -3.081203 8.253869 
1 1 1   15   29   21 o   73.810   3.1956   53.426   3.9041   50.765   4.3794   63.730   8.6169   70.480   3.1069   77.141   5.5852 -6.660942 6.391147 
1 1 1   15   29   22 o   80.076   3.4808   70.296   4.4072   72.244   4.9629   63.028   9.5849   84.160   2.9485   75.993   6.3064 8.167099 6.961664 
1 1 1   15   29   23 o   48.648   3.9684   26.485   3.4550   27.996   4.1530   23.089   6.2265   51.870   4.0033   45.427   6.8533 6.442986 7.936890 
1 1 1   15   29   24 o   42.156   3.5138   18.179   2.5241   17.496   2.8766   20.466   5.2619   41.163   3.4942   43.149   6.0974 -1.986115 7.027628 
1 1 1   15   29   25 o   32.763   4.1977   12.216   2.0983   12.417   2.3415   11.399   4.7284   34.704   3.3735   30.822   7.6877 3.882307 8.395319 
1 1 1   15   29   26 o   62.852   3.8927   43.094   4.8743   42.399   7.1680   43.692   6.6479   62.126   5.7689   63.578   5.2281 -1.452370 7.785479 
1 1 1   15   29   27 o   39.753   4.7357   18.435   3.6131   21.616   5.0394   15.071   5.1830   44.251   5.6941   35.255   7.5686 8.995632 9.471397 
1 1 1   15   29   28 o   20.124   5.5596   3.4282   3.5442  -0.6949   5.1322   7.1871   4.9003   16.260   7.3613   23.988   8.3335 -7.727684 11.11912 
1 1 1   15   29   29 o   22.139   5.4080   5.7636   2.9797   3.9999   4.1460   7.6477   4.2853   19.549   7.5137   24.729   7.7802 -5.179203 10.81607 
1 1 1   15   29   30 o   49.307   4.5058   27.828   4.4153   24.001   6.0284   32.257   6.4848   45.392   6.6404   53.222   6.0922 -7.830017 9.011601 
1 1 1   15   29   31 o   13.396   4.4434  -2.2965   2.9118  -1.5595   3.5949  -3.7021   4.9649   12.927   5.9607   13.865   6.5913 -0.9375353 8.886799 
1 1 1   15   29   32 o   14.112   6.4293  -0.8542   4.0249  -0.8542   4.0249  ?   ?    14.112   6.4293  ?   ?       ?      ? 
1 1 1   15   29   33 o   19.696   7.5483   4.6026   4.1744   4.6026   4.1744  ?   ?    19.696   7.5483  ?   ?       ?      ? 
1 1 1   15   29   34 o   16.028   5.0150   1.0895   3.0965   0.4564   3.9521   2.0960   4.9833   14.788   6.5855   17.268   7.5653 -2.479679 10.03004 
1 1 1   15   29   35 o   36.451   4.7719   14.635   3.7424   3.3663   4.6547   35.237   6.2936   18.188   7.6161   54.713   5.7515 -36.52476 9.543787 
1 1 1   15   29   36 o   19.602   5.7663   3.9072   4.7378 -13.8991   9.8683   9.2409   5.4009   15.096   7.5577   24.107   8.7111 -9.011417 11.53264 
1 1 1   15   30    0 o   50.764   4.2769   27.413   5.9947   27.413   5.9947   27.413   5.9947   50.764   6.0484   50.764   6.0484 -0.000000 0.000000 
1 1 1   15   30    1 o   57.814   5.2561   38.180   5.4776   26.895   8.5012   46.191   7.1627   48.852   9.0410   66.775   5.3633 -17.92285 10.51211 
1 1 1   15   30    2 o   67.245   5.0270   51.396   6.0429   39.185   10.462   57.511   7.4027   59.796   8.7480   74.695   4.9553 -14.89924 10.05396 
1 1 1   15   30    3 o   76.063   5.2641   62.292   7.8895   74.289   11.207   50.504   11.109   83.858   6.6819   68.268   8.1361 15.58990 10.52823 
1 1 1   15   30    4 f   51.931   6.1674   31.717   5.5498   34.586   6.6988   25.439   9.9099   57.575   5.8175   46.288   10.877 11.28676 12.33486 
1 1 1   15   30    5 o   55.433   3.6953   31.128   4.0394   39.495   6.2025   24.966   5.3230   61.836   5.0153   49.029   5.4284 12.80635 7.390559 
1 1 1   15   30    6 o   45.340   4.2459   21.431   3.7781   22.201   5.9824   20.920   4.8728   45.823   6.5277   44.858   5.4314 0.9654694 8.491780 
1 1 1   15   30    7 o   90.109   3.1647   82.845   5.6749   95.357   8.3955   72.319   7.7005   96.393   4.3548   83.825   4.5932 12.56812 6.329437 
1 1 1   15   30    8 o   37.139   6.0217   16.839   3.9538   12.272   8.1532   18.243   4.5210   32.420   10.765   41.859   5.4003 -9.438889 12.04342 
1 1 1   15   30    9 o   27.215   6.4690   7.0188   3.8604   11.697   7.2716   5.1829   4.5553   31.733   10.152   22.696   8.0199 9.037451 12.93803 
1 1 1   15   30   10 o   37.291   5.8680   0.0000   0.0000  ?   ?    14.587   4.3764  ?   ?    37.291   5.8680      ?      ? 
1 1 1   15   30   11 o   46.528   5.8688   0.0000   0.0000  ?   ?    22.748   5.4612  ?   ?    46.528   5.8688      ?      ? 
1 1 1   15   30   12 o   83.965   3.8541   74.783   6.0716   76.855   7.4776   70.774   10.402   86.393   4.3276   81.537   6.3786 4.855705 7.708110 
1 1 1   15   30   13 o   29.720   6.6736   9.9703   4.4966   13.267   6.8331   7.4521   5.9719   33.313   9.6815   26.127   9.1877 7.186768 13.34710 
1 1 1   15   30   14 o   74.709   3.8536   57.678   5.4841   55.573   6.7471   61.777   9.4143   73.244   4.6059   76.175   6.1794 -2.931007 7.707103 
1 1 1   15   30   15 o   19.764   5.5666   2.9278   3.1589   3.1592   3.8197   2.4271   5.6188   19.086   7.2477   20.442   8.4510 -1.356134 11.13321 
1 1 1   15   30   16 o   29.391   5.7705   9.9600   3.5182   8.5923   4.7847   11.570   5.1910   27.279   8.1503   31.503   8.1713 -4.223444 11.54109 
1 1 1   15   30   17 o   24.272   5.4760   6.6690   2.9454   6.8628   3.6754   6.3212   4.9239   24.586   7.0861   23.958   8.3506 0.6279602 10.95193 
1 1 1   15   30   18 o   53.384   4.6727   29.843   4.9889   29.843   4.9889  ?   ?    53.384   4.6727  ?   ?       ?      ? 
1 1 1   15   30   19 o   34.286   4.9583   13.486   3.3365   17.115   4.6929   9.7770   4.7446   39.835   5.8905   28.738   7.9775 11.09664 9.916533 
1 1 1   15   30   20 o   67.010   3.2594   46.435   4.2760   44.028   5.4565   50.266   6.8834   65.058   4.1936   68.961   4.9908 -3.903458 6.518721 
1 1 1   15   30   21 o   18.733   4.8400   2.6775   2.0695   1.7684   2.3541   5.7713   4.3425   14.763   5.6653   22.704   7.8489 -7.941229 9.679914 
1 1 1   15   30   22 o   20.475   4.6955   4.8432   2.0909   5.3918   2.3536   2.7882   4.5548   21.973   5.3892   18.976   7.6907 2.997469 9.390980 
1 1 1   15   30   23 o   47.037   3.9007   23.324   3.4335   22.248   4.1457   25.674   6.1267   45.937   4.5123   48.136   6.3640 -2.198742 7.801357 
1 1 1   15   30   24 o   56.773   3.4606   34.967   3.7069   36.328   4.6119   32.482   6.2308   59.013   3.9075   54.534   5.7128 4.479534 6.921288 
1 1 1   15   30   25 o   61.480   2.8981   36.795   3.1774   33.531   3.6680   46.608   6.3598   57.006   3.2172   65.954   4.8214 -8.948441 5.796187 
1 1 1   15   30   26 o   17.314   4.4110   2.2712   1.1192   2.1253   1.1546   4.5398   4.5527   14.013   3.9503   20.616   7.8881 -6.602588 8.821924 
1 1 1   15   30   27 o   17.085   4.8865   1.4766   2.7954   4.7738   4.0313  -1.5771   3.8796   20.538   7.5156   13.633   6.2472 6.904696 9.773068 
1 1 1   15   30   28 o   21.345   5.5827   5.0489   3.1675   6.9340   4.8166   3.6124   4.2047   23.577   8.2551   19.113   7.5180 4.464336 11.16542 
1 1 1   15   30   29 o   24.473   5.5185   7.4906   3.1422   10.030   4.5450   5.1651   4.3489   27.972   7.8220   20.975   7.7868 6.997698 11.03707 
1 1 1   15   30   30 o   24.762   6.3265   9.3510   4.5384   11.533   4.8441  -6.3197   12.982   29.470   8.0101   20.054   9.7946 9.416348 12.65291 
1 1 1   15   30   31 o   17.023   7.0093   2.4835   3.8461   2.4835   3.8461  ?   ?    17.023   7.0093  ?   ?       ?      ? 
1 1 1   15   30   32 o   32.363   5.9535   14.104   3.7938   12.693   4.7765   16.516   6.2440   30.926   7.7346   33.801   9.0526 -2.874716 11.90691 
1 1 1   15   30   33 o   26.601   6.2076   8.8467   3.6545   5.5091   4.3309   17.099   6.8100   20.470   7.7338   32.731   9.7121 -12.26114 12.41514 
1 1 1   15   30   34 o   24.925   5.7363   7.7543   3.3308   4.3582   4.1390   13.995   5.6110   19.005   7.4643   30.845   8.7123 -11.84029 11.47260 
1 1 1   15   30   35 o   18.901   6.1911   2.7673   5.3313   2.3235   9.6408   2.9628   6.3986   19.428   9.2118   18.374   8.2741 1.053984 12.38217 
1 1 1   15   31    0 o   40.349   4.6180   17.701   4.9236   17.701   4.9236   17.701   4.9236   40.349   6.5308   40.349   6.5308 -0.000000 0.000000 
1 1 1   15   31    1 o   78.068   3.3205   62.875   5.1705   57.177   7.2488   68.778   7.3774   74.374   4.8732   81.761   4.5116 -7.386932 6.640928 
1 1 1   15   31    2 o   22.609   5.5216   5.1365   3.0685   3.7873   4.2606   6.5905   4.4229   20.584   7.6942   24.634   7.9216 -4.049826 11.04324 
1 1 1   15   31    3 o   46.619   4.1667   22.833   3.8171   22.619   5.9518   22.983   4.9750   46.221   6.4385   47.017   5.2906 -0.7965622 8.333327 
1 1 1   15   31    4 o   59.979   4.0962   38.479   4.6629   40.584   5.8578   34.839   7.7038   62.744   4.6680   57.214   6.7324 5.529400 8.192381 
1 1 1   15   31    5 o   16.587   4.8642   0.0488   2.8431  -3.0522   3.9423   3.4095   4.1041   13.263   6.1635   19.911   7.5269 -6.648709 9.728414 
1 1 1   15   31    6 o   84.130   3.8926   73.397   6.2672   72.228   7.7879   75.546   10.557   83.689   4.6529   84.571   6.2417 -0.8815384 7.785150 
1 1 1   15   31    7 o   41.131   5.3266   18.611   4.1175   18.624   5.1729   18.590   6.8021   41.983   6.1606   40.279   8.6912 1.704491 10.65320 
1 1 1   15   31    8 o   77.644   3.8886   61.982   5.8152   58.971   7.2329   67.487   9.7794   75.448   4.7933   79.840   6.1244 -4.392296 7.777171 
1 1 1   15   31    9 o   27.372   6.1358   8.1638   3.6287   7.1540   4.4915   10.062   6.1576   25.315   7.9653   29.428   9.3352 -4.113232 12.27156 
1 1 1   15   31   10 o   54.068   4.4804   32.270   4.4857   34.566   5.5444   27.921   7.6320   57.678   4.8064   50.458   7.5627 7.219658 8.960781 
1 1 1   15   31   11 o   36.443   5.3455   15.807   3.4349   17.112   4.0462   12.441   6.4991   40.520   4.9928   32.365   9.4535 8.155201 10.69100 
1 1 1   15   31   12 o   89.390   3.4067   78.206   5.4681   72.465   6.3538   94.601   10.737   84.100   3.7775   94.679   5.6704 -10.57917 6.813426 
1 1 1   15   31   13 f   43.904   5.5820   22.155   4.6880   25.085   6.3050   18.532   7.0107   48.238   6.5352   39.569   9.0512 8.669399 11.16393 
1 1 1   15   31   14 o   29.546   4.9358   9.0027   3.6433   18.788   5.2496  -0.0897   5.0603   41.749   6.2871   17.342   7.6105 24.40713 9.871564 
1 1 1   15   31   15 o   28.824   5.3330   9.4269   3.1432   7.1778   4.2185   12.234   4.7130   25.018   7.6891   32.630   7.3920 -7.611393 10.66600 
1 1 1   15   31   16 o   34.448   5.6178   13.923   3.7924   13.881   5.4638   13.962   5.2679   34.309   8.0857   34.586   7.8012 -0.2778053 11.23551 
1 1 1   15   31   17 o   26.564   6.3006   8.7473   4.5853   12.409   5.2906  -2.3070   9.1921   32.268   8.1827   20.860   9.5830 11.40745 12.60115 
1 1 1   15   31   18 o   43.929   4.2075   20.859   3.6965   21.038   5.2587   20.684   5.1971   44.110   5.9609   43.749   5.9397 0.3608704 8.414979 
1 1 1   15   31   19 o   50.993   3.6655   27.736   3.7023   28.112   4.9358   27.252   5.5982   51.620   4.7809   50.365   5.5577 1.254944 7.331048 
1 1 1   15   31   20 o   16.382   4.7073   1.0499   2.6570   3.8079   3.5415  -2.5014   4.0188   19.299   7.0460   13.465   6.2442 5.834217 9.414692 
1 1 1   15   31   21 o   31.485   5.1723   11.674   3.1527   11.708   4.0865   11.625   4.9551   31.955   6.6175   31.016   7.9512 0.9391708 10.34465 
1 1 1   15   31   22 f   21.361   5.1589   4.7417   2.2972   4.4691   2.5800   5.7846   5.0464   19.950   5.9898   22.772   8.4011 -2.821981 10.31776 
1 1 1   15   31   23 o   30.830   4.6671   11.142   2.3650   11.346   2.6635   10.380   5.1418   32.892   4.0488   28.769   8.4104 4.123055 9.334238 
1 1 1   15   31   24 o   24.542   5.1046   6.3341   2.6921   3.7815   3.3274   11.171   4.5806   18.859   6.8352   30.225   7.5835 -11.36572 10.20925 
1 1 1   15   31   25 o   20.996   4.6791   4.5618   1.7677   4.2975   1.9223   6.0086   4.4979   19.575   4.9136   22.418   7.9645 -2.842903 9.358197 
1 1 1   15   31   26 o   20.990   4.2521   5.0160   1.5185   5.1430   1.6205   4.1020   4.3480   22.163   3.6559   19.816   7.6782 2.347618 8.504114 
1 1 1   15   31   27 o   30.865   5.4263   11.830   3.3764   9.2178   4.6174   14.832   4.9497   26.867   8.0023   34.862   7.3308 -7.995007 10.85251 
1 1 1   15   31   28 o   22.147   7.3843   0.1161   3.7352  -1.1171   3.8478   20.263   15.552   13.785   6.2820   30.510   13.366 -16.72473 14.76857 
1 1 1   15   31   29 o   17.506   6.2717  -3.5625   3.7083  -3.9802   3.8212   3.1980   15.373   11.728   5.6312   23.285   11.208 -11.55743 12.54339 
1 1 1   15   31   30 o   32.497   7.9822   14.038   4.7497   12.145   5.0517   28.463   13.947   30.060   8.1842   34.934   13.707 -4.874302 15.96443 
1 1 1   15   31   31 o   18.664   5.4221   3.7054   3.1923   3.8251   4.0301   3.5037   5.2301   18.483   7.3317   18.845   7.9902 -0.3620396 10.84421 
1 1 1   15   31   32 o   14.485   4.6930  -1.6297   2.9641  -3.9825   3.7036   2.5620   4.9435   11.334   5.4669   17.636   7.6296 -6.301898 9.386044 
1 1 1   15   31   33 o   29.857   7.8158   16.592   5.9628   20.614   10.449   14.649   7.2613   30.641   11.896   29.073   10.140 1.567627 15.63157 
1 1 1   15   32    0 o   95.093   3.0783   92.385   8.2423   92.385   8.2423   92.385   8.2423   95.093   4.3533   95.093   4.3533 -0.000000 0.000000 
1 1 1   15   32    1 o   48.974   3.3877   24.879   3.3089   22.506   4.6180   27.382   4.7436   46.509   4.9645   51.438   4.6109 -4.929039 6.775479 
1 1 1   15   32    2 o   53.968   3.3140   30.191   3.5743   30.433   4.9729   29.933   5.1410   54.232   4.5849   53.704   4.7864 0.5278969 6.628036 
1 1 1   15   32    3 o   81.548   2.7425   68.174   4.4727   67.324   6.3269   69.023   6.3238   81.027   3.9042   82.070   3.8527 -1.043053 5.485090 
1 1 1   15   32    4 o   17.351   4.8793   1.5599   2.6641   3.8283   3.7845  -0.6684   3.7510   20.011   7.2859   14.690   6.4919 5.320620 9.758523 
1 1 1   15   32    5 f   25.618   4.8321   7.6009   2.6572   4.3321   4.0948   9.9785   3.4924   20.999   7.5853   30.236   5.9882 -9.236902 9.664107 
1 1 1   15   32    6 o   39.250   4.0420   16.794   3.0048   20.139   4.1384   13.065   4.3700   44.062   4.6961   34.438   6.5800 9.623894 8.083960 
1 1 1   15   32    7 o   16.774   4.8369   1.2289   2.6475   2.9888   3.7062  -0.6050   3.7833   18.738   7.1324   14.809   6.5353 3.929259 9.673707 
1 1 1   15   32    8 o   58.658   3.2875   35.640   3.8278   35.320   5.1035   36.051   5.7874   58.482   4.3633   58.833   4.9185 -0.3509865 6.574936 
1 1 1   15   32    9 o   32.685   5.4082   12.951   3.7440   17.818   4.9057   6.1625   5.7939   40.924   5.9938   24.447   9.0038 16.47656 10.81637 
1 1 1   15   32   10 o   20.324   5.5243   2.8735   3.1260   1.0238   3.8987   6.2034   5.2310   16.560   6.9538   24.089   8.5859 -7.529125 11.04867 
1 1 1   15   32   11 o   44.685   4.3062   20.695   3.7570   18.185   4.7299   24.987   6.1844   41.320   5.7234   48.049   6.4355 -6.728672 8.612414 
1 1 1   15   32   12 o   65.248   3.3723   43.929   4.2761   41.897   5.3916   47.375   7.0206   63.551   4.2419   66.944   5.2436 -3.393127 6.744555 
1 1 1   15   32   13 o   53.005   4.8557   31.069   5.0648   31.736   6.6657   30.158   7.7906   54.164   6.1533   51.847   7.5132 2.317348 9.711353 
1 1 1   15   32   14 o   57.028   4.1667   35.437   4.6867   30.645   6.8396   39.678   6.4347   52.936   6.4603   61.120   5.2640 -8.183998 8.333355 
1 1 1   15   32   15 o   24.868   5.5847   7.0683   3.0744   6.5227   3.9865   7.8690   4.8295   23.855   7.5038   25.880   8.2732 -2.025238 11.16931 
1 1 1   15   32   16 o   39.530   4.9074   18.126   3.6686   21.814   4.9576   13.662   5.4543   45.168   5.4879   33.892   8.1372 11.27670 9.814882 
1 1 1   15   32   17 o   18.506   5.7234  -3.2504   4.3154  -9.4506   5.5850   5.9355   6.7980   12.902   6.3331   24.109   9.5352 -11.20717 11.44677 
1 1 1   15   32   18 o   32.979   5.8135   13.078   3.7309   13.936   6.1259   12.573   4.7039   33.283   8.9905   32.674   7.3730 0.6090965 11.62709 
1 1 1   15   32   19 o   39.180   4.3923   16.378   3.2176   10.530   4.1604   25.083   5.0756   30.021   7.0432   48.340   5.2499 -18.31938 8.784529 
1 1 1   15   32   20 o   38.479   4.9859   18.342   3.5316   22.834   4.5824   11.772   5.5422   46.259   4.9530   30.699   8.6548 15.56063 9.971848 
1 1 1   15   32   21 o   48.212   4.0273   25.885   3.6893   27.168   4.6480   23.701   6.0652   50.585   4.5943   45.839   6.6157 4.745968 8.054529 
1 1 1   15   32   22 o   27.802   5.3321   9.2035   3.0069   7.9394   3.9013   11.053   4.7192   25.651   7.2711   29.954   7.8011 -4.303123 10.66423 
1 1 1   15   32   23 o   24.507   4.7435   6.2282   2.0901   5.3560   2.3694   9.2872   4.4371   21.689   5.4615   27.324   7.7572 -5.634783 9.486913 
1 1 1   15   32   24 o   58.392   3.3798   35.431   3.8145   31.699   4.7273   42.396   6.4581   54.537   4.3340   62.247   5.1874 -7.709877 6.759666 
1 1 1   15   32   25 o   15.766   4.7359   1.1370   1.8633   0.8776   1.9999   2.8438   5.1300   12.427   5.0752   19.105   7.9974 -6.677715 9.471831 
1 1 1   15   32   26 o   28.734   6.8271   7.2493   1.8843   7.0074   1.9024   19.801   13.703   25.820   3.6840   31.648   13.148 -5.828535 13.65415 
1 1 1   15   32   27 o   25.169   7.5046   7.5852   4.6344   7.0408   4.8430   13.500   15.962   23.203   8.2623   27.136   12.530 -3.933044 15.00912 
1 1 1   15   32   28 o   38.846   7.6104   21.487   4.8246   20.131   5.1331   31.761   14.130   41.357   6.2058   36.335   13.898 5.021610 15.22082 
1 1 1   15   32   29 o   17.957   5.2274   2.8746   3.0030   3.6907   4.6000   2.2684   3.9643   18.987   7.7161   16.927   7.0544 2.059980 10.45482 
1 1 1   15   32   30 f   19.193   5.2822   4.4301   2.9416   3.5052   4.1777   5.3395   4.1426   18.070   7.3501   20.316   7.5883 -2.245548 10.56435 
1 1 1   15   32   31 o   19.265   7.9393   0.0000   0.0000  ?   ?    4.2855   4.9385  ?   ?    19.265   7.9393      ?      ? 
1 1 1   15   32   32 o   15.408   7.0575   0.0000   0.0000  ?   ?   -0.2582   4.9450  ?   ?    15.408   7.0575      ?      ? 
1 1 1   15   33    0 f   7.9831   4.0041  -3.5398   3.4838  -3.5398   3.4838  -3.5398   3.4838   7.9831   5.6627   7.9831   5.6627 -0.000000 0.000000 
1 1 1   15   33    1 o   71.487   2.9537   52.593   4.2189   55.308   6.1271   50.146   5.8178   73.235   4.1832   69.740   4.1711 3.494888 5.907358 
1 1 1   15   33    2 o   36.855   4.9830   15.132   3.4930   15.564   4.4705   14.455   5.5969   38.296   5.8368   35.414   8.0779 2.881413 9.966023 
1 1 1   15   33    3 o   52.507   3.4880   28.776   3.6520   28.561   4.9712   29.028   5.3828   52.377   4.7456   52.636   5.1132 -0.2593575 6.976012 
1 1 1   15   33    4 o   92.711   2.7896   88.418   5.1698   89.274   7.4465   87.622   7.1831   93.109   3.9988   92.314   3.8906 0.7942886 5.579162 
1 1 1   15   33    5 o  118.822   3.1380  148.702   7.2264  136.351   11.445  156.889   9.3189  114.056   5.0173  123.587   3.7702 -9.530540 6.275948 
1 1 1   15   33    6 o   22.508   5.7941   5.0670   3.2827   5.9726   5.4629   4.5552   4.1069   23.860   8.7471   21.156   7.6010 2.703409 11.58824 
1 1 1   15   33    7 o   17.641   4.9785   0.4931   2.9630  -3.4622   4.0011   5.2961   4.4091   12.945   6.0729   22.338   7.8905 -9.392632 9.956948 
1 1 1   15   33    8 o   16.649   5.0006   0.1348   3.0832   2.9977   4.2106  -3.1749   4.5273   19.151   7.5264   14.146   6.5860 5.004810 10.00113 
1 1 1   15   33    9 o   30.962   5.5360   11.871   3.4780   14.009   4.3594   8.1277   5.7689   35.499   6.3714   26.426   9.0550 9.073122 11.07198 
1 1 1   15   33   10 o   17.124   5.1912   0.8721   3.1111   1.3836   3.9006  -0.0222   5.1577   16.824   7.0036   17.423   7.6645 -0.5989952 10.38245 
1 1 1   15   33   11 o   37.909   4.4395   15.594   3.2740   13.647   4.3516   18.134   4.9702   34.903   6.4766   40.915   6.0738 -6.012119 8.878977 
1 1 1   15   33   12 o   60.624   3.4014   39.074   4.0175   40.650   5.2047   36.752   6.3192   62.533   4.1616   58.714   5.3813 3.818977 6.802737 
1 1 1   15   33   13 o   32.953   5.5875   12.011   3.4158   10.598   4.0839   15.301   6.2318   30.446   6.8699   35.460   8.8141 -5.014755 11.17509 
1 1 1   15   33   14 o   41.224   4.7892   18.841   3.7950   23.930   5.6466   14.648   5.1251   46.944   6.0141   35.504   7.4548 11.44045 9.578316 
1 1 1   15   33   15 o   28.035   5.3490   9.4104   3.2596   13.089   4.5422   5.5041   4.6804   33.673   6.9793   22.397   8.1077 11.27584 10.69791 
1 1 1   15   33   16 o   23.061   6.3674   5.2740   3.9225   4.7337   4.6281   6.6520   7.3909   21.313   8.0088   24.809   9.9011 -3.495798 12.73471 
1 1 1   15   33   17 o   20.595   5.4338   3.6058   3.2027   0.4814   4.3489   7.3082   4.7341   16.412   7.1288   24.779   8.2028 -8.366323 10.86763 
1 1 1   15   33   18 o   51.829   4.3451   30.185   4.3748   26.405   6.7195   32.965   5.7636   48.268   6.9606   55.390   5.2028 -7.121082 8.690182 
1 1 1   15   33   19 o   54.929   4.0525   32.481   4.3942   40.640   6.6723   26.231   5.8393   61.139   5.4566   48.718   5.9930 12.42138 8.104988 
1 1 1   15   33   20 f   32.279   4.7739   12.451   3.0228   15.163   4.0989   9.2182   4.4756   37.217   5.5067   27.342   7.7999 9.875656 9.547890 
1 1 1   15   33   21 o   33.487   5.0086   13.957   3.2392   16.422   4.1752   10.230   5.1336   38.715   5.3923   28.259   8.4420 10.45547 10.01723 
1 1 1   15   33   22 o   31.388   5.1752   12.197   3.1753   13.185   4.1710   10.835   4.8971   33.611   6.4341   29.165   8.1076 4.446930 10.35040 
1 1 1   15   33   23 o   24.610   5.3611   5.7475   2.8437   2.9115   3.3552   12.980   5.3581   17.460   6.7491   31.759   8.3316 -14.29892 10.72222 
1 1 1   15   33   24 f   25.254   6.1230   7.2444   2.4291   7.2512   2.4879   7.1068   11.240   25.413   5.0745   25.096   11.145 0.3172169 12.24598 
1 1 1   15   33   25 o   16.170   5.5481  -0.0573   2.2083   0.0428   2.2514  -2.5996   11.341   11.732   5.1128   20.608   9.8482 -8.876377 11.09623 
1 1 1   15   33   26 o   31.138   6.1869   13.961   2.4682   14.047   2.5054   11.111   14.374   36.531   3.4292   25.745   11.889 10.78564 12.37382 
1 1 1   15   33   27 o   23.011   4.1426   3.8266   1.3638   2.9301   1.4443   11.201   4.1426   16.155   4.3663   29.868   7.0414 -13.71345 8.285275 
1 1 1   15   33   28 o   27.739   4.9892   10.926   3.7681  -0.4655   6.2594   17.401   4.7189   17.057   7.8648   38.422   6.1410 -21.36501 9.978373 
1 1 1   15   33   29 o   19.340   7.4470   0.0000   0.0000  ?   ?    4.6549   4.0768  ?   ?    19.340   7.4470      ?      ? 
1 1 1   15   33   30 o   21.747   7.9148   0.0000   0.0000  ?   ?    6.4632   4.4656  ?   ?    21.747   7.9148      ?      ? 
1 1 1   15   33   31 o   16.019   5.3896  -1.8994   3.2951   5.0786   8.0539  -3.3022   3.6111   20.561   9.2694   11.477   5.5019 9.083758 10.77927 
1 1 1   15   34    0 o   24.184   6.4246   8.3389   4.0902   8.3389   4.0902   8.3389   4.0902   24.184   9.0858   24.184   9.0858 -0.000000 0.000000 
1 1 1   15   34    1 o   39.395   3.9838   16.584   3.1372   16.855   4.3944   16.303   4.4803   39.771   5.5245   39.019   5.7412 0.7527084 7.967538 
1 1 1   15   34    2 o   36.830   4.4335   14.884   3.1974   14.641   4.5703   15.117   4.4747   36.194   6.5544   37.465   5.9718 -1.270794 8.866953 
1 1 1   15   34    3 o   35.609   5.0329   14.422   3.4533   14.644   5.0326   14.224   4.7474   35.773   7.2869   35.445   6.9443 0.3276329 10.06590 
1 1 1   15   34    4 o  111.842   3.0486  129.998   6.6805  129.209   8.6221  131.184   10.567  111.859   3.8540  111.826   4.7248 0.3375244E-01 6.097274 
1 1 1   15   34    5 o   39.968   3.9385   16.775   3.1163   20.434   4.7504   14.010   4.1290   43.794   5.4236   36.141   5.7123 7.652409 7.876915 
1 1 1   15   34    6 o   32.858   5.4139   12.163   3.4803   9.3900   4.5177   16.210   5.4584   28.267   7.7590   37.449   7.5526 -9.181841 10.82789 
1 1 1   15   34    7 o   29.817   5.9877   10.497   3.8305   7.5346   5.2127   13.974   5.6476   25.449   8.6075   34.186   8.3259 -8.736368 11.97537 
1 1 1   15   34    8 o   29.923   6.1677   10.786   3.8932   10.144   5.1871   11.615   5.8915   29.063   8.4317   30.783   9.0038 -1.720604 12.33541 
1 1 1   15   34    9 o   25.697   5.5561   7.7680   3.1517   8.7599   4.2504   6.5563   4.6976   27.377   7.5308   24.018   8.1711 3.359545 11.11214 
1 1 1   15   34   10 o   19.697   5.4179   3.3103   3.1616   4.8623   4.1907   1.2601   4.8165   21.430   7.6803   17.963   7.6439 3.467369 10.83588 
1 1 1   15   34   11 o   43.216   4.2148   20.978   3.4161   25.523   4.6891   15.838   4.9868   49.183   4.7671   37.250   6.9522 11.93281 8.429580 
1 1 1   15   34   12 o   50.506   3.7646   26.713   3.7202   24.346   4.7170   30.609   6.0512   47.865   4.9274   53.148   5.6928 -5.282825 7.529107 
1 1 1   15   34   13 o   12.726   4.2305  -3.7375   2.8191  -1.4530   3.8988  -6.2404   4.0810   14.001   6.3651   11.451   5.5744 2.549780 8.461060 
1 1 1   15   34   14 o   43.476   5.2549   21.634   4.4579   23.934   6.7927   19.895   5.9081   45.674   7.4361   41.278   7.4271 4.396397 10.50985 
1 1 1   15   34   15 o   63.794   4.0286   44.899   4.7018   46.085   5.6846   42.331   8.3655   66.261   4.2895   61.328   6.8203 4.933853 8.057101 
1 1 1   15   34   16 o   61.518   3.8154   41.311   4.6406   46.122   6.4107   36.015   6.7262   65.745   4.8755   57.292   5.8700 8.452423 7.630702 
1 1 1   15   34   17 o   31.387   5.3286   11.419   3.4242   6.8648   4.5031   17.663   5.2726   23.903   8.0001   38.871   7.0410 -14.96805 10.65727 
1 1 1   15   34   18 o   16.013   4.6425   0.1081   2.5926  -3.1258   3.4157   4.5038   3.9822   11.696   5.5190   20.330   7.4667 -8.633284 9.285004 
1 1 1   15   34   19 o   16.602   5.5727  -3.4011   4.4494  -2.5885   5.1649  -5.7397   8.7619   15.138   7.0425   18.065   8.6386 -2.927501 11.14549 
1 1 1   15   34   20 o   23.768   5.9614   7.0132   3.4957   6.7843   5.8147   7.1428   4.3746   23.555   8.9431   23.980   7.8852 -0.4250450 11.92284 
1 1 1   15   34   21 o   19.077   5.7778   2.9195   3.2716   4.0517   3.4150  -9.7178   11.409   19.185   6.9274   18.968   9.2491 0.2171879 11.55569 
1 1 1   15   34   22 o   36.434   6.8956   18.183   4.0685   18.087   4.3239   18.931   12.017   40.503   5.3377   32.365   12.716 8.138119 13.79125 
1 1 1   15   34   23 o   17.222   5.9640  -2.5859   2.9256  -3.1723   3.0330   5.2592   11.094   10.700   5.1086   23.743   10.779 -13.04243 11.92802 
1 1 1   15   34   24 o   22.802   5.0175   5.5676   2.2300   4.5006   2.5436   9.1130   4.6366   19.493   5.9665   26.111   8.0685 -6.618010 10.03493 
1 1 1   15   34   25 o   15.190   4.4771   1.7163   1.7266   1.7965   1.8507   1.1774   4.7964   13.642   5.0767   16.738   7.3760 -3.095090 8.954204 
1 1 1   15   34   26 o   25.446   4.5785   5.4009   2.3436   2.1014   2.6958   15.610   4.7420   15.276   6.0163   35.617   6.9033 -20.34051 9.157087 
1 1 1   15   34   27 o   21.438   4.8517   4.3200   1.6199   3.8035   1.7087   8.9020   5.0892   18.157   4.6777   24.718   8.5016 -6.560627 9.703473 
1 1 1   15   34   28 o   21.805   6.2128   6.7790   4.6917  -4.0344   10.443   9.5138   5.2516   18.357   8.9304   25.253   8.6395 -6.896463 12.42551 
1 1 1   15   34   29 o   24.621   6.5603   8.0456   3.8020   14.130   8.1748   6.3662   4.2947   27.635   10.571   21.607   7.7718 6.028145 13.12056 
1 1 1   15   34   30 o   24.721   5.9274   9.4903   3.5842   7.7927   5.4213   10.809   4.7772   22.432   8.6005   27.010   8.1589 -4.578699 11.85479 
1 1 1   15   35    0 o   30.273   5.6711   11.381   4.1851   11.381   4.1851   11.381   4.1851   30.273   8.0202   30.273   8.0202 -0.000000 0.000000 
1 1 1   15   35    1 o   24.404   5.2439   6.8507   2.8168   5.6428   4.0059   8.0320   3.9615   22.491   7.5456   26.316   7.2842 -3.824833 10.48786 
1 1 1   15   35    2 o   39.482   4.1176   16.775   3.2487   17.697   4.6979   15.930   4.4974   40.534   5.7950   38.431   5.8513 2.102646 8.235296 
1 1 1   15   35    3 o   48.476   3.7896   25.031   3.6723   26.054   5.2835   24.075   5.1078   49.442   5.3431   47.510   5.3755 1.932594 7.579250 
1 1 1   15   35    4 o   51.547   3.6438   28.208   3.7548   27.120   5.2799   29.323   5.3407   50.496   5.2280   52.597   5.0770 -2.100544 7.287522 
1 1 1   15   35    5 o   39.213   4.7122   17.861   3.4434   23.911   4.7894   11.387   4.9541   47.491   5.0424   30.935   7.9620 16.55624 9.424457 
1 1 1   15   35    6 o   56.113   3.8671   33.492   4.3142   38.946   6.4020   28.955   5.8392   60.377   5.3017   51.849   5.6311 8.528660 7.734112 
1 1 1   15   35    7 o   79.580   3.4149   68.791   5.2545   77.012   6.9208   57.603   8.0737   86.019   4.0228   73.140   5.5193 12.87904 6.829779 
1 1 1   15   35    8 o   51.379   4.3017   29.410   4.3149   25.840   6.5542   32.141   5.7325   47.992   6.8284   54.766   5.2336 -6.774021 8.603354 
1 1 1   15   35    9 o   21.702   5.8643   4.7782   3.6628   2.2339   5.7829   6.4827   4.7332   19.771   8.3934   23.632   8.1920 -3.860714 11.72856 
1 1 1   15   35   10 o   28.690   5.4742   9.8818   3.2001   9.8814   4.2675   9.8823   4.8370   28.883   7.3637   28.497   8.1020 0.3862686 10.94836 
1 1 1   15   35   11 o   21.303   5.3414   4.9520   2.9012   6.0961   3.9649   3.6336   4.2564   22.954   7.5069   19.652   7.6005 3.301916 10.68273 
1 1 1   15   35   12 o   27.766   5.1825   8.6911   3.0597   5.0524   4.0369   13.603   4.6904   21.373   7.5501   34.160   7.1013 -12.78659 10.36501 
1 1 1   15   35   13 o   69.188   3.3380   50.772   4.5274   50.362   5.8513   51.385   7.1468   69.247   4.2250   69.129   5.1691 0.1176605 6.676093 
1 1 1   15   35   14 o   46.368   4.6211   23.684   4.0634   17.274   5.3392   32.507   6.2640   38.319   7.2311   54.416   5.7557 -16.09734 9.242128 
1 1 1   15   35   15 o   39.928   8.4690   23.128   7.0935   19.125   8.8670   30.244   11.822   36.165   11.154   43.691   12.747 -7.526325 16.93800 
1 1 1   15   35   16 o   31.112   5.0004   11.947   3.1642   15.284   4.2529   7.8094   4.7356   37.181   5.7191   25.043   8.2041 12.13871 10.00078 
1 1 1   15   35   17 o   53.939   3.4161   31.307   3.6805   29.891   5.0508   32.910   5.3742   52.672   4.7946   55.207   4.8673 -2.535717 6.832210 
1 1 1   15   35   18 o   29.417   5.8569   10.027   3.2143   8.7698   3.6946   13.944   6.5198   27.001   6.8325   31.833   9.5146 -4.831743 11.71371 
1 1 1   15   35   19 o   27.111   6.6058   6.7720   3.1819   5.2591   3.4087   17.021   8.8722   21.111   6.9604   33.111   11.229 -12.00085 13.21166 
1 1 1   15   35   20 f   20.925   6.9178  -1.2791   7.2957  -4.8715   10.579   1.9785   10.074   19.723   9.4459   22.128   10.109 -2.404499 13.83562 
1 1 1   15   35   21 o   33.619   7.2477   18.643   5.9838   10.246   10.735   22.428   7.2074   26.355   11.319   40.882   9.0549 -14.52741 14.49541 
1 1 1   15   35   22 o   37.393   5.0304   18.022   3.6815   8.5279   5.1805   27.709   5.2329   24.996   8.5794   49.790   5.2549 -24.79405 10.06086 
1 1 1   15   35   23 o   20.915   5.4298   5.3396   2.9077   4.7466   3.6803   6.3248   4.7434   19.813   7.1877   22.017   8.1405 -2.204473 10.85964 
1 1 1   15   35   24 f   26.263   5.4104   9.2660   3.0219   10.006   3.7154   7.8192   5.1944   28.563   6.6265   23.964   8.5544 4.599325 10.82074 
1 1 1   15   35   25 o   31.149   4.8421   10.997   2.4778   10.165   2.7670   14.365   5.5667   30.368   4.5558   31.931   8.5457 -1.563318 9.684211 
1 1 1   15   35   26 o   16.485   4.9657   0.8203   2.4993  -0.7570   2.8559   5.9807   5.1656   11.937   5.4324   21.032   8.3139 -9.094832 9.931314 
1 1 1   15   35   27 o   20.265   6.3941   3.2758   4.1078   9.4461   9.9356   2.0036   4.5115   23.720   10.513   16.811   7.2809 6.908318 12.78815 
1 1 1   15   35   28 o   16.305   4.8051   1.7029   2.8655  -2.0660   4.2934   4.7306   3.8481   13.345   6.2659   19.266   7.2867 -5.920824 9.610272 
1 1 1   15   36    0 o   15.866   6.0972   4.0670   3.8040   4.0670   3.8040   4.0670   3.8040   15.866   8.6228   15.866   8.6228 -0.000000 0.000000 
1 1 1   15   36    1 o   20.998   5.2046   4.7689   2.7732   3.0944   4.0208   6.2882   3.8300   18.754   7.3595   23.243   7.3613 -4.489292 10.40913 
1 1 1   15   36    2 o   19.726   5.2000   3.5747   2.9389   6.0456   4.0147   0.7216   4.3140   22.876   7.5538   16.575   7.1484 6.300484 10.40000 
1 1 1   15   36    3 o   45.222   3.9515   22.377   3.5194   23.989   4.7195   20.358   5.2822   47.437   4.9745   43.007   6.1410 4.429813 7.903058 
1 1 1   15   36    4 o   38.517   4.9882   16.389   3.7077   13.677   4.7404   20.664   5.9504   34.251   7.1532   42.783   6.9541 -8.532356 9.976347 
1 1 1   15   36    5 o   37.578   5.3370   16.943   3.9669   9.1941   5.5410   25.090   5.6817   27.260   8.8744   47.897   5.9312 -20.63702 10.67397 
1 1 1   15   36    6 o   27.716   5.4874   9.1712   3.2407   11.717   4.6572   6.7814   4.5122   31.415   7.5044   24.016   8.0082 7.399342 10.97485 
1 1 1   15   36    7 o   44.606   3.7580   21.387   3.3507   22.201   4.8369   20.635   4.6459   45.415   5.3253   43.797   5.3039 1.617657 7.515987 
1 1 1   15   36    8 o   22.123   4.9356   4.7360   3.1009   10.167   4.1540  -2.0991   4.6601   29.383   7.1308   14.863   6.8258 14.52030 9.871223 
1 1 1   15   36    9 o   25.132   5.5831   7.6666   3.2390   9.5614   4.3561   5.3237   4.8439   28.198   7.5654   22.066   8.2128 6.131968 11.16627 
1 1 1   15   36   10 o   21.392   5.7013   4.8994   3.3240   4.6167   4.9584   5.1302   4.4798   21.209   8.2033   21.574   7.9199 -0.3644810 11.40258 
1 1 1   15   36   11 f   19.813   5.5511   3.4799   3.3636   1.4256   4.9214   5.2808   4.6079   17.871   7.6694   21.755   8.0274 -3.883490 11.10223 
1 1 1   15   36   12 o   46.386   3.8614   23.552   3.5731   24.011   4.9192   23.039   5.1984   47.029   5.2300   45.743   5.6822 1.286270 7.722743 
1 1 1   15   36   13 o   27.109   5.3479   9.0507   3.0860   11.229   4.3416   6.8261   4.3873   30.540   7.2142   23.677   7.8966 6.863329 10.69582 
1 1 1   15   36   14 o   22.661   6.8252   4.0937   3.7674   3.5681   3.9905   8.4043   11.427   18.979   7.3553   26.343   11.499 -7.364004 13.65036 
1 1 1   15   36   15 o   22.368   6.6291   4.9841   4.9811   5.0596   6.7256   4.8923   7.4131   22.257   9.2265   22.479   9.5210 -0.2223034 13.25812 
1 1 1   15   36   16 o   16.755   5.3714  -1.6032   3.9066  -4.6187   5.1474   2.4934   5.9995   13.920   6.6478   19.590   8.4389 -5.669850 10.74288 
1 1 1   15   36   17 o   34.923   6.3339   16.671   4.3880   17.797   5.3874   14.450   7.5632   38.401   7.2786   31.445   10.368 6.956406 12.66782 
1 1 1   15   36   18 f   26.341   5.5986   9.0338   3.3161   11.062   4.4217   6.4274   5.0131   29.846   7.4281   22.835   8.3786 7.010336 11.19720 
1 1 1   15   36   19 o   24.999   5.5494   7.9728   3.1034   6.7482   4.2396   9.3864   4.5551   23.099   7.7625   26.900   7.9327 -3.800812 11.09888 
1 1 1   15   36   20 o   26.650   5.0639   8.6828   2.6754   7.7674   3.3426   10.315   4.4631   25.158   6.5716   28.142   7.7062 -2.983706 10.12782 
1 1 1   15   36   21 o   31.092   6.0331   11.501   3.6722   20.196   6.8505   7.9954   4.3501   37.721   9.1592   24.463   7.8550 13.25812 12.06616 
1 1 1   15   36   22 o   37.181   6.0415   19.153   4.1902   17.200   7.7671   19.955   4.9765   32.859   10.491   41.503   5.9954 -8.643852 12.08300 
1 1 1   15   36   23 o   22.546   5.2570   6.6497   2.7507   6.4286   3.9935   6.8493   3.7944   22.171   7.5338   22.921   7.3339 -0.7504921 10.51400 
1 1 1   15   36   24 o   20.476   5.3287   5.2184   2.9518   3.1587   4.0005   7.6797   4.3732   17.526   7.1712   23.427   7.8840 -5.900558 10.65749 
1 1 1   15   36   25 o   31.066   4.4355   11.071   2.5480   9.1678   3.1005   15.029   4.4718   27.556   5.8076   34.577   6.7059 -7.020889 8.871085 
1 1 1   15   36   26 o   15.592   4.6833   1.8800   2.1454   2.0077   2.3616   1.2769   5.1320   14.471   5.6481   16.714   7.4720 -2.242806 9.366544 
1 1 1   15   36   27 f   15.877   4.8168   1.7692   2.8182  -0.0201   4.0604   3.4324   3.9147   14.305   6.5013   17.449   7.1091 -3.144055 9.633604 
1 1 1   15   37    0 o   11.587   5.2136   1.0180   3.6402   1.0180   3.6402   1.0180   3.6402   11.587   7.3731   11.587   7.3731 -0.000000 0.000000 
1 1 1   15   37    1 o   26.888   5.2444   8.6819   2.9220   9.4521   4.0820   7.8725   4.1845   28.193   7.2104   25.584   7.6175 2.608585 10.48887 
1 1 1   15   37    2 o   40.602   5.0981   19.952   3.7807   22.110   4.7570   16.251   6.2295   45.251   5.2562   35.952   8.7369 9.299023 10.19612 
1 1 1   15   37    3 o   56.887   3.9537   35.726   4.2962   36.995   5.4188   33.578   7.0493   59.039   4.5891   54.735   6.4395 4.304497 7.907426 
1 1 1   15   37    4 o   26.896   5.8057   8.8400   3.4369   10.776   5.0601   7.1818   4.6828   29.415   8.2624   24.377   8.1582 5.037741 11.61135 
1 1 1   15   37    5 o   47.077   5.3419   25.453   4.2847   24.739   4.9957   27.440   8.3329   47.822   5.2232   46.333   9.3201 1.489433 10.68388 
1 1 1   15   37    6 o   21.878   6.5201   3.9469   4.9076   5.1792   6.6447   2.4679   7.2795   22.709   9.2586   21.047   9.1828 1.662178 13.04014 
1 1 1   15   37    7 o   30.977   6.8096   12.431   5.4187   20.973   7.6501   3.8303   7.6763   39.726   9.6995   22.229   9.5604 17.49628 13.61919 
1 1 1   15   37    8 o   24.395   6.6609   6.8526   4.6755   4.4397   6.3888   9.6351   6.8607   21.795   9.0110   26.996   9.8118 -5.201773 13.32175 
1 1 1   15   37    9 o   61.697   4.4277   42.664   5.4362   48.806   7.9796   37.345   7.4262   66.061   6.0395   57.334   6.4763 8.727459 8.855457 
1 1 1   15   37   10 o   39.408   6.3485   20.003   4.8616   18.966   6.4595   21.357   7.3835   38.600   8.5914   40.217   9.3488 -1.616486 12.69697 
1 1 1   15   37   11 f   28.326   7.9948   11.115   7.8264  -0.5413   12.408   18.816   10.086   22.634   10.633   34.018   11.942 -11.38438 15.98962 
1 1 1   15   37   12 o   41.745   8.7261   28.472   7.7016   29.161   13.406   28.132   9.4094   39.218   13.768   44.272   10.725 -5.054729 17.45223 
1 1 1   15   37   13 o   39.612   6.7785   21.454   5.3158   22.763   7.1753   19.860   7.9142   41.905   8.8371   37.319   10.281 4.585796 13.55694 
1 1 1   15   37   14 o   32.391   5.6178   13.333   3.6253   11.892   5.3414   14.564   4.9364   30.214   8.4896   34.568   7.3596 -4.353500 11.23553 
1 1 1   15   37   15 o   27.531   5.9456   10.116   3.9987   4.5972   6.0369   14.429   5.3374   21.326   8.7815   33.735   8.0180 -12.40944 11.89128 
1 1 1   15   37   16 o   51.848   4.2793   29.207   4.1481   26.654   4.9717   35.055   7.5251   49.274   5.0449   54.421   6.9137 -5.146980 8.558692 
1 1 1   15   37   17 o   19.388   5.4148   3.8686   3.2963   5.8328   4.0915   0.2357   5.5644   21.671   7.6065   17.106   7.7087 4.565159 10.82967 
1 1 1   15   37   18 o   26.304   5.5272   9.5799   3.5083   13.264   4.5928   4.4189   5.4359   32.397   7.2681   20.210   8.3293 12.18698 11.05449 
1 1 1   15   37   19 o   22.381   5.3923   6.5064   2.9337   5.2548   4.2554   7.6400   4.0500   20.626   7.6936   24.135   7.5576 -3.509192 10.78465 
1 1 1   15   37   20 o   17.601   4.9329   3.0400   2.6121   3.8634   3.5695   2.0908   3.8325   18.595   7.0224   16.607   6.9295 1.988461 9.865729 
1 1 1   15   37   21 f   20.010   4.9963   4.4696   2.6883   7.8092   3.9512   1.5913   3.6682   24.317   7.4351   15.704   6.6763 8.613739 9.992622 
1 1 1   15   37   22 o   15.629   4.5327   1.2920   2.5372  -2.3411   3.7362   4.4012   3.4564   12.361   5.8149   18.896   6.9548 -6.534526 9.065459 
1 1 1   15   37   23 o   21.747   4.4035   6.2741   2.5201   9.8499   3.1783   0.2189   4.1359   28.647   5.7500   14.847   6.6709 13.79923 8.806956 
1 1 1   15   37   24 o   27.293   5.0337   10.159   2.8107   11.395   3.5916   8.2051   4.5148   30.529   6.0980   24.058   8.0105 6.471531 10.06747 
1 1 1   15   37   25 o   17.378   5.1394   2.6861   3.0360   5.2788   4.5837   0.6597   4.0524   19.858   7.8373   14.898   6.6504 4.960228 10.27873 
1 1 1   15   38    0 o   59.057   5.1455   39.337   8.3803   39.337   8.3803   39.337   8.3803   59.057   7.2769   59.057   7.2769 -0.000000 0.000000 
1 1 1   15   38    1 o   42.774   8.0698   26.570   6.2263   25.972   6.8510   29.407   14.924   47.010   7.2868   38.538   14.401 8.472115 16.13968 
1 1 1   15   38    2 o   36.109   9.2855   23.042   8.6901   22.575   12.211   23.522   12.370   35.798   13.082   36.420   13.181 -0.6221123 18.57102 
1 1 1   15   38    3 o   46.532   7.1009   30.585   6.4548   23.577   10.158   35.332   8.3598   38.746   11.936   54.318   7.6953 -15.57131 14.20185 
1 1 1   15   38    4 f   59.803   5.1982   42.447   6.1677   44.969   8.4450   39.563   9.0293   62.422   6.7644   57.184   7.8949 5.237873 10.39644 
1 1 1   15   38    5 o   25.452   6.0825   8.5820   3.6645   9.5710   4.1938   5.3891   7.5355   27.917   7.3928   22.987   9.6609 4.930159 12.16496 
1 1 1   15   38    6 o   35.103   4.9856   14.988   3.3879   17.337   4.5402   12.037   5.0890   39.445   5.7551   30.761   8.1427 8.683094 9.971243 
1 1 1   15   38    7 o   29.802   4.8741   10.675   2.8343   10.532   4.2891   10.785   3.7763   29.299   7.3304   30.304   6.4260 -1.004957 9.748198 
1 1 1   15   38    8 o   22.253   5.7204   5.8735   3.2833   5.4048   4.4112   6.4558   4.9163   21.519   7.8630   22.988   8.3106 -1.469009 11.44084 
1 1 1   15   38    9 o   21.178   5.5867   5.1077   3.1488   5.1164   4.0662   5.0947   4.9765   21.017   7.5620   21.340   8.2256 -0.3228703 11.17337 
1 1 1   15   38   10 o   16.566   4.9282   0.5737   3.1009   4.1251   4.0562  -4.4208   4.8102   19.660   7.4678   13.473   6.4326 6.186390 9.856311 
1 1 1   15   38   11 o   48.842   4.4329   27.186   4.3255   25.560   6.0316   28.907   6.2066   47.227   6.3857   50.457   6.1503 -3.230129 8.865830 
1 1 1   15   38   12 o   29.921   6.0419   11.817   3.7959   12.558   5.4237   11.107   5.3144   30.885   8.5120   28.957   8.5770 1.927629 12.08385 
1 1 1   15   38   13 o   31.809   7.5250   11.596   5.6164   4.8070   6.6206   29.022   10.608   21.593   9.0643   42.024   12.014 -20.43120 15.04998 
1 1 1   15   38   14 o   33.838   5.7985   15.022   3.8879   14.048   5.4637   16.020   5.5337   32.509   8.3583   35.168   8.0393 -2.659615 11.59705 
1 1 1   15   38   15 o   17.688   5.3971   1.1116   3.5471  -1.7347   4.6546   5.0540   5.4781   14.502   6.7231   20.874   8.4448 -6.372324 10.79418 
1 1 1   15   38   16 o   24.291   5.6209   8.2982   3.6871   1.8815   6.2380   11.744   4.5711   18.594   8.2772   29.987   7.6069 -11.39294 11.24176 
1 1 1   15   38   17 o   27.622   5.5223   10.093   3.2285   8.3191   4.5322   11.920   4.6001   24.918   8.0195   30.326   7.5940 -5.408514 11.04451 
1 1 1   15   38   18 o   15.541   4.7816   0.6361   2.6603  -0.4535   3.2929   2.6837   4.5142   13.225   5.9467   17.856   7.4896 -4.630570 9.563283 
1 1 1   15   38   19 o   25.280   5.2447   8.0591   2.7568   6.4663   3.4553   10.849   4.5730   22.350   6.9772   28.210   7.8323 -5.859718 10.48932 
1 1 1   15   38   20 o   20.438   5.1472   5.4549   2.6582   5.6781   3.7385   5.2267   3.7804   20.769   7.2727   20.107   7.2858 0.6619186 10.29447 
1 1 1   15   38   21 o   27.874   5.0334   9.8252   2.7826   8.0874   3.5669   12.527   4.4478   24.917   6.9170   30.830   7.3142 -5.912153 10.06688 
1 1 1   15   38   22 o   11.951   3.9769  -2.3013   2.3732  -3.1472   3.0467  -0.9961   3.7846   10.525   5.0475   13.377   6.1469 -2.852458 7.953759 
1 1 1   15   38   23 o   9.8749   3.4569  -6.4932   2.5409  -6.2268   3.4907  -6.7935   3.7057   9.7890   4.8386   9.9608   4.9384 -0.1717491 6.913770 
1 1 1   15   39    0 o   18.010   7.0187   5.6930   5.1036   5.6930   5.1036   5.6930   5.1036   18.010   9.9259   18.010   9.9259 -0.000000 0.000000 
1 1 1   15   39    1 o   47.627   5.1302   27.544   4.5350   24.071   7.1798   29.850   5.8495   43.448   8.5676   51.806   5.6455 -8.358700 10.26039 
1 1 1   15   39    2 o   30.691   6.1356   12.491   3.9601   11.142   5.8835   13.609   5.3547   28.730   9.1262   32.653   8.2033 -3.922720 12.27110 
1 1 1   15   39    3 o   24.110   5.8348   7.2543   3.4037   6.1135   4.7038   8.5081   4.9313   22.506   8.1297   25.714   8.3718 -3.208414 11.66963 
1 1 1   15   39    4 o   30.556   4.5007   10.360   3.4475  -0.6182   4.7223   22.888   5.0445   15.691   7.0846   45.422   5.5530 -29.73123 9.001493 
1 1 1   15   39    5 o   50.892   4.1566   29.192   4.1954   33.092   5.9367   25.300   5.9296   54.716   5.4251   47.068   6.2990 7.648323 8.313192 
1 1 1   15   39    6 o   45.043   4.7161   24.622   3.8571   16.029   5.6194   32.277   5.3038   35.568   8.0812   54.517   4.8643 -18.94954 9.432284 
1 1 1   15   39    7 o   59.568   3.7302   40.325   4.2626   30.631   6.3378   48.332   5.7599   51.867   6.1096   67.269   4.2812 -15.40205 7.460351 
1 1 1   15   39    8 o   37.358   5.0785   18.024   3.5968   11.100   5.4504   23.366   4.7870   28.697   8.7241   46.018   5.2013 -17.32039 10.15693 
1 1 1   15   39    9 o   49.882   4.0244   28.008   4.0055   28.987   5.9024   27.172   5.4534   50.539   5.8395   49.225   5.5393 1.314175 8.048800 
1 1 1   15   39   10 o   21.867   5.0692   5.3197   3.1621  -0.9901   4.7790   10.233   4.2173   15.283   6.9742   28.451   7.3584 -13.16824 10.13836 
1 1 1   15   39   11 o   35.723   4.9432   15.437   3.4436   20.584   5.1377   11.239   4.6403   42.110   6.1003   29.336   7.7800 12.77390 9.886460 
1 1 1   15   39   12 o   14.135   4.8123  -4.9557   3.5423  -6.8336   4.2676  -0.7961   6.3515   11.185   5.5051   17.084   7.8947 -5.898890 9.624559 
1 1 1   15   39   13 o   34.230   5.3638   14.655   3.5526   18.918   5.5763   11.743   4.6090   38.525   7.5050   29.934   7.6652 8.590591 10.72752 
1 1 1   15   39   14 o   30.647   5.6867   12.865   3.5468   10.879   5.7284   14.100   4.5166   27.513   9.0231   33.780   6.9237 -6.266834 11.37342 
1 1 1   15   39   15 o   30.684   5.9750   12.915   3.7911   12.104   5.4164   13.694   5.3081   29.482   8.6363   31.886   8.2592 -2.404428 11.94994 
1 1 1   15   39   16 o   43.129   4.6754   22.351   3.9578   23.993   6.2776   21.268   5.0987   43.752   7.1740   42.506   5.9976 1.245953 9.350842 
1 1 1   15   39   17 o   22.451   5.0811   6.0097   3.0386   0.9880   4.2000   11.525   4.4015   15.579   6.8791   29.323   7.4799 -13.74426 10.16219 
1 1 1   15   39   18 o   21.827   5.9620   6.3587   3.3759   6.1010   3.8387   7.2385   7.0922   21.392   7.3811   22.262   9.3649 -0.8695946 11.92400 
1 1 1   15   39   19 o   20.449   5.1244   4.2872   3.2357  -1.9776   4.6937   9.9603   4.4666   14.085   6.6024   26.812   7.8389 -12.72703 10.24890 
1 1 1   15   39   20 o   17.967   4.8694   3.4797   2.4770   1.9803   3.2571   5.5367   3.8148   15.446   6.4129   20.488   7.3292 -5.041798 9.738725 
1 1 1   15   39   21 o   19.501   4.8100   4.9177   2.4457   6.7394   3.3227   2.7636   3.6131   22.476   6.8074   16.526   6.7974 5.949703 9.620021 
1 1 1   15   40    0 o   9.6912   4.7384  -1.8329   4.1319  -1.8329   4.1319  -1.8329   4.1319   9.6912   6.7011   9.6912   6.7011 -0.000000 0.000000 
1 1 1   15   40    1 o   25.322   5.5789   8.2968   3.1968   6.3270   4.4398   10.417   4.6066   22.359   7.9159   28.285   7.8636 -5.926645 11.15785 
1 1 1   15   40    2 o   37.574   5.0021   17.359   3.5935   16.137   5.5869   18.221   4.6930   35.222   8.0958   39.925   5.8773 -4.703495 10.00417 
1 1 1   15   40    3 o   51.814   4.2016   31.383   4.2229   25.075   6.2025   36.833   5.7655   45.876   6.7600   57.751   4.9917 -11.87439 8.403291 
1 1 1   15   40    4 o   47.042   4.0427   25.381   3.7594   27.139   5.1002   23.289   5.5630   49.367   5.1655   44.717   6.2202 4.650234 8.085423 
1 1 1   15   40    5 o   21.316   5.3305   5.6210   2.8573   6.6539   4.1098   4.6546   3.9752   22.742   7.6428   19.890   7.4326 2.852316 10.66095 
1 1 1   15   40    6 o   13.196   4.3060  -1.5646   2.6616  -1.0867   3.8246  -2.0134   3.7065   13.642   6.2311   12.750   5.9448 0.8925896 8.612084 
1 1 1   15   40    7 o   28.815   5.2437   10.824   3.1054   13.283   4.3665   8.3072   4.4172   32.716   6.8897   24.913   7.9070 7.802980 10.48749 
1 1 1   15   40    8 o   65.379   3.2959   47.040   4.3041   44.601   6.0915   49.472   6.0825   63.512   4.7956   67.247   4.5225 -3.735035 6.591711 
1 1 1   15   40    9 o   24.340   5.6711   7.9723   3.2272   8.9130   4.5203   6.9944   4.6089   25.742   7.9692   22.938   8.0709 2.804667 11.34228 
1 1 1   15   40   10 o   15.395   4.6276   0.8797   2.6470  -2.0601   4.0335   3.1035   3.5081   13.295   6.1999   17.495   6.8717 -4.200765 9.255236 
1 1 1   15   40   11 o   26.599   6.1205   11.195   4.6580   14.838   5.2566  -2.1209   10.051   33.651   7.9309   19.547   9.3243 14.10402 12.24105 
1 1 1   15   40   12 o   33.996   5.3746   15.050   3.6836   18.982   5.2398   11.208   5.1796   39.706   6.5982   28.286   8.4858 11.42050 10.74920 
1 1 1   15   40   13 f   15.124   4.6749   0.9798   2.6341   0.8275   4.2484   1.0748   3.3573   15.586   6.8956   14.661   6.3143 0.9244299 9.349853 
1 1 1   15   40   14 o   18.033   5.1881   3.3442   2.9973   1.7640   4.1994   4.9851   4.2793   16.261   7.0333   19.804   7.6289 -3.543451 10.37627 
1 1 1   15   40   15 o   23.056   5.1751   7.1875   3.0011   10.509   4.0591   3.1828   4.4572   28.248   7.1699   17.863   7.4646 10.38414 10.35022 
1 1 1   15   40   16 o   39.464   6.4702   26.367   5.1615   17.121   9.7592   29.958   6.0818   28.887   11.425   50.042   6.0767 -21.15443 12.94034 
1 1 1   15   40   17 o   37.766   4.5694   17.614   3.3164   17.991   4.3914   17.115   5.0596   39.219   5.5985   36.313   7.2231 2.906300 9.138718 
1 1 1   15   40   18 o   24.352   5.0833   8.2725   2.8615   10.990   3.8662   4.9802   4.2553   29.133   6.7603   19.572   7.5933 9.560932 10.16665 
1 1 1   15   41    0 o   7.5777   3.8792  -5.4097   3.8987  -5.4097   3.8987  -5.4097   3.8987   7.5777   5.4860   7.5777   5.4860 -0.000000 0.000000 
1 1 1   15   41    1 o   18.780   5.0934   3.9123   2.7402   2.4227   4.3441   4.8967   3.5314   17.472   7.3387   20.088   7.0651 -2.616026 10.18684 
1 1 1   15   41    2 o   46.020   4.1718   24.497   3.8080   27.605   5.3802   21.376   5.3904   49.410   5.4444   42.629   6.3224 6.781391 8.343512 
1 1 1   15   41    3 o   20.666   5.5044   5.1735   3.1290   6.0115   4.2772   4.2087   4.5896   21.753   7.7627   19.579   7.8059 2.173361 11.00873 
1 1 1   15   41    4 o   19.442   5.4615   4.0994   3.2342   2.5074   4.9649   5.2730   4.2627   18.130   7.7392   20.754   7.7083 -2.624731 10.92309 
1 1 1   15   41    5 o   21.910   4.8519   6.1813   2.9381  -0.7316   5.0768   9.6627   3.6028   15.717   7.1789   28.103   6.5289 -12.38645 9.703759 
1 1 1   15   41    6 o   52.123   3.7261   31.049   3.7611   23.260   5.3508   38.656   5.2878   44.702   5.9850   59.544   4.4402 -14.84200 7.452223 
1 1 1   15   41    7 o   67.709   3.2250   50.472   4.3407   56.919   6.1869   44.223   6.0915   72.345   4.2760   63.073   4.8289 9.271908 6.449949 
1 1 1   15   41    8 o   18.371   4.7090   3.5913   2.6392  -1.2521   4.2475   6.6371   3.3683   14.006   6.4661   22.736   6.8475 -8.729779 9.418020 
1 1 1   15   41    9 o   33.313   5.2824   14.673   3.4457   16.844   4.9333   12.605   4.8149   36.301   7.0464   30.325   7.8716 5.976444 10.56473 
1 1 1   15   41   10 o   29.582   6.4974   14.420   4.2219   14.879   4.6524   12.276   10.048   33.943   7.0848   25.221   10.894 8.721626 12.99488 
1 1 1   15   41   11 o   26.278   5.8009   10.119   3.5038   7.7701   5.2736   11.975   4.6881   23.055   8.5716   29.500   7.8185 -6.445093 11.60178 
1 1 1   15   41   12 o   21.858   5.4628   6.4714   3.0864   8.2936   4.2401   4.4180   4.5011   24.484   7.7444   19.232   7.7067 5.252342 10.92556 
1 1 1   15   41   13 o   19.520   5.6691   4.4895   3.4839   4.3106   5.7819   4.5915   4.3654   19.650   8.3689   19.389   7.6497 0.2610588 11.33828 
1 1 1   15   41   14 o   16.231   4.9266   1.8863   2.8637   1.4077   3.8903   2.4524   4.2310   15.553   6.7488   16.909   7.1790 -1.356244 9.853147 
1 1 1   15   41   15 o   26.813   5.3573   10.061   3.0271   11.132   4.1706   8.8701   4.4007   28.773   7.2463   24.853   7.8926 3.920071 10.71460 
1 1 1   15   42    0 o   16.534   7.4575   4.7920   7.4879   4.7920   7.4879   4.7920   7.4879   16.534   10.546   16.534   10.546 -0.000000 0.000000 
1 1 1   15   42    1 o   17.157   5.0982   2.5889   2.9908   1.4890   4.1774   3.7456   4.2839   15.975   6.9633   18.340   7.4485 -2.364536 10.19645 
1 1 1   15   42    2 o   15.626   4.7598   0.0663   2.9939  -4.4723   4.2516   4.5304   4.2166   12.029   5.8136   19.224   7.5381 -7.195292 9.519512 
1 1 1   15   42    3 o   19.570   5.4467   4.7720   3.1255   4.8562   4.3632   4.6832   4.4794   19.654   7.6759   19.487   7.7297 0.1675472 10.89345 
1 1 1   15   42    4 o   20.971   6.4522   3.5159   3.9546   12.654   9.3356   1.5175   4.3656   25.737   10.782   16.206   7.0906 9.530920 12.90436 
1 1 1   15   42    5 o   47.600   3.8623   26.289   3.6768   26.478   5.2190   26.102   5.1808   47.770   5.4626   47.430   5.4615 0.3397598 7.724564 
1 1 1   15   42    6 o   35.519   5.3370   16.148   3.5933   19.671   5.8833   14.052   4.5381   38.066   7.9832   32.972   7.0854 5.093636 10.67398 
1 1 1   15   42    7 o   16.510   5.0707   0.8240   3.2799   4.5747   4.7944  -2.4755   4.4968   19.509   7.8971   13.512   6.3629 5.997169 10.14148 
1 1 1   15   42    8 o   23.307   5.5098   7.1224   3.2553   3.5110   4.4453   11.299   4.7804   18.231   7.5257   28.383   8.0496 -10.15213 11.01968 
1 1 1   15   42    9 o   40.250   4.5475   19.992   3.4988   23.722   4.9385   16.233   4.9577   45.208   5.4620   35.293   7.2723 9.914936 9.095038 
1 1 1   15   42   10 o   46.582   5.9454   31.482   5.1214   38.482   6.7769   22.161   7.8202   56.666   5.9797   36.497   10.278 20.16879 11.89090 
1 1 1   15   42   11 o   29.617   5.4616   12.275   3.2936   13.622   4.5738   10.825   4.7467   31.904   7.3196   27.330   8.1082 4.573530 10.92329 
1 1 1   15   42   12 o   28.686   5.4809   11.661   3.2142   11.557   4.4043   11.779   4.7014   28.795   7.5536   28.577   7.9438 0.2179184 10.96185 
1 1 1   15   43    0 o   13.589   5.9467   2.8434   4.4102   2.8434   4.4102   2.8434   4.4102   13.589   8.4100   13.589   8.4100 -0.000000 0.000000 
1 1 1   15   43    1 o   21.876   5.5629   6.6974   3.1100   6.6911   4.4843   6.7033   4.3169   21.837   7.9329   21.915   7.8009 -0.7843781E-01 11.12587 
1 1 1   15   43    2 o   30.356   5.3722   12.547   3.2654   14.252   4.7321   10.996   4.5118   32.640   7.4157   28.072   7.7750 4.568480 10.74443 
1 1 1   15   43    3 o   39.242   4.9192   19.735   3.7671   19.715   5.1478   19.757   5.5275   39.905   6.4501   38.579   7.4290 1.326061 9.838447 
1 1 1   15   43    4 o   26.459   6.6860   10.517   3.9850   15.320   8.4402   9.1392   4.5206   27.807   10.714   25.112   8.0019 2.695652 13.37204 
1 1 1   15   43    5 o   23.551   5.0341   6.2300   3.4743   15.095   4.9559  -2.3368   4.8719   33.180   7.6239   13.922   6.5761 19.25803 10.06822 
1 1 1   15   43    6 o   14.502   4.6410   0.1108   2.9120   0.7023   4.0272  -0.5373   4.2156   14.862   6.6322   14.142   6.4936 0.7202568 9.281909 
1 1 1   16    0    0 o  265.266   5.5386  707.036   41.475  707.036   41.475  707.036   41.475  265.266   7.8327  265.266   7.8327 -0.000000 0.000000 
1 1 1   16    0    1 o   68.267   3.9574   47.640   7.5415   47.640   7.5415   47.640   7.5415   68.267   5.5966   68.267   5.5966 -0.000000 0.000000 
1 1 1   16    0    2 o  111.448   3.9228  125.399   12.300  125.399   12.300  125.399   12.300  111.448   5.5476  111.448   5.5476 -0.000000 0.000000 
1 1 1   16    0    3 o  120.048   3.9643  145.382   13.398  145.382   13.398  145.382   13.398  120.048   5.6064  120.048   5.6064 -0.000000 0.000000 
1 1 1   16    0    4 o   69.135   2.2370   48.131   4.3546   48.131   4.3546   48.131   4.3546   69.135   3.1636   69.135   3.1636 -0.000000 0.000000 
1 1 1   16    0    5 o   90.803   1.8505   82.700   4.7439   82.700   4.7439   82.700   4.7439   90.803   2.6170   90.803   2.6170 -0.000000 0.000000 
1 1 1   16    0    6 f   98.448   1.8828   97.184   5.2342   97.184   5.2342   97.184   5.2342   98.448   2.6627   98.448   2.6627 -0.000000 0.000000 
1 1 1   16    0    7 o  243.122   2.6171  592.127   17.987  592.127   17.987  592.127   17.987  243.122   3.7012  243.122   3.7012 -0.000000 0.000000 
1 1 1   16    0    8 o  189.437   2.2841  359.476   12.231  359.476   12.231  359.476   12.231  189.437   3.2302  189.437   3.2302 -0.000000 0.000000 
1 1 1   16    0    9 o  294.038   2.9482  866.332   24.509  866.332   24.509  866.332   24.509  294.038   4.1694  294.038   4.1694 -0.000000 0.000000 
1 1 1   16    0   10 o   80.414   1.9383   64.930   4.3973   64.930   4.3973   64.930   4.3973   80.414   2.7412   80.414   2.7412 -0.000000 0.000000 
1 1 1   16    0   11 o   72.240   1.9130   52.439   3.8969   52.439   3.8969   52.439   3.8969   72.240   2.7055   72.240   2.7055 -0.000000 0.000000 
1 1 1   16    0   12 o  138.747   2.0533  192.906   8.0502  192.906   8.0502  192.906   8.0502  138.747   2.9039  138.747   2.9039 -0.000000 0.000000 
1 1 1   16    0   13 o  270.730   2.7949  734.458   21.391  734.458   21.391  734.458   21.391  270.730   3.9526  270.730   3.9526 -0.000000 0.000000 
1 1 1   16    0   14 o   18.296   4.7566   4.4859   2.2681   4.4859   2.2681   4.4859   2.2681   18.296   6.7269   18.296   6.7269 -0.000000 0.000000 
1 1 1   16    0   15 f  181.795   2.6140  331.399   13.429  331.399   13.429  331.399   13.429  181.795   3.6968  181.795   3.6968 -0.000000 0.000000 
1 1 1   16    0   16 o   45.185   2.4898   20.818   3.1441   20.818   3.1441   20.818   3.1441   45.185   3.5212   45.185   3.5212 -0.000000 0.000000 
1 1 1   16    0   17 o   60.827   2.2925   37.364   3.9205   37.364   3.9205   37.364   3.9205   60.827   3.2421   60.827   3.2421 -0.000000 0.000000 
1 1 1   16    0   18 o  250.597   3.0714  630.203   21.755  630.203   21.755  630.203   21.755  250.597   4.3436  250.597   4.3436 -0.000000 0.000000 
1 1 1   16    0   19 o   70.712   2.2216   50.374   4.4245   50.374   4.4245   50.374   4.4245   70.712   3.1419   70.712   3.1419 -0.000000 0.000000 
1 1 1   16    0   20 o   71.255   2.7226   51.353   5.4534   51.353   5.4534   51.353   5.4534   71.255   3.8504   71.255   3.8504 -0.000000 0.000000 
1 1 1   16    0   21 o   29.096   3.9628   9.3620   2.9196   9.3620   2.9196   9.3620   2.9196   29.096   5.6042   29.096   5.6042 -0.000000 0.000000 
1 1 1   16    0   22 o   15.889   4.7456   3.6031   2.1416   3.6031   2.1416   3.6031   2.1416   15.889   6.7113   15.889   6.7113 -0.000000 0.000000 
1 1 1   16    0   23 o  141.018   2.3885  199.809   9.5148  199.809   9.5148  199.809   9.5148  141.018   3.3779  141.018   3.3779 -0.000000 0.000000 
1 1 1   16    0   24 o  104.689   2.2609  110.232   6.6810  110.232   6.6810  110.232   6.6810  104.689   3.1975  104.689   3.1975 -0.000000 0.000000 
1 1 1   16    0   25 o   70.656   2.2285   50.381   4.4345   50.381   4.4345   50.381   4.4345   70.656   3.1516   70.656   3.1516 -0.000000 0.000000 
1 1 1   16    0   26 o   88.349   2.2455   78.640   5.5955   78.640   5.5955   78.640   5.5955   88.349   3.1757   88.349   3.1757 -0.000000 0.000000 
1 1 1   16    0   27 o   90.652   2.6949   83.062   6.8833   83.062   6.8833   83.062   6.8833   90.652   3.8111   90.652   3.8111 -0.000000 0.000000 
1 1 1   16    0   28 o   17.763   4.8101   4.3472   2.2710   4.3472   2.2710   4.3472   2.2710   17.763   6.8025   17.763   6.8025 -0.000000 0.000000 
1 1 1   16    0   29 o   27.589   6.3238   9.8787   4.3481   9.8787   4.3481   9.8787   4.3481   27.589   8.9432   27.589   8.9432 -0.000000 0.000000 
1 1 1   16    0   30 o   40.195   2.8522   16.763   3.1834   16.763   3.1834   16.763   3.1834   40.195   4.0336   40.195   4.0336 -0.000000 0.000000 
1 1 1   16    0   31 o   33.040   5.8658   13.104   4.7356   13.104   4.7356   13.104   4.7356   33.040   8.2955   33.040   8.2955 -0.000000 0.000000 
1 1 1   16    0   32 o  115.290   4.0419  136.610   13.111  136.610   13.111  136.610   13.111  115.290   5.7161  115.290   5.7161 -0.000000 0.000000 
1 1 1   16    0   33 o   40.435   5.0229   18.133   5.2524   18.133   5.2524   18.133   5.2524   40.435   7.1035   40.435   7.1035 -0.000000 0.000000 
1 1 1   16    0   34 o   12.090   4.5589   2.2013   2.0944   2.2013   2.0944   2.2013   2.0944   12.090   6.4473   12.090   6.4473 -0.000000 0.000000 
1 1 1   16    0   35 o   66.530   3.6006   45.988   6.6969   45.988   6.6969   45.988   6.6969   66.530   5.0920   66.530   5.0920 -0.000000 0.000000 
1 1 1   16    0   36 o   40.762   3.6609   17.273   4.2518   17.273   4.2518   17.273   4.2518   40.762   5.1773   40.762   5.1773 -0.000000 0.000000 
1 1 1   16    0   37 o   30.994   3.1904   10.181   2.6954   10.181   2.6954   10.181   2.6954   30.994   4.5119   30.994   4.5119 -0.000000 0.000000 
1 1 1   16    0   38 o   4.3415   2.2126  -1.6795   1.1966  -1.6795   1.1966  -1.6795   1.1966   4.3415   3.1291   4.3415   3.1291 -0.000000 0.000000 
1 1 1   16    0   39 o   54.079   2.7372   30.265   4.1437   30.265   4.1437   30.265   4.1437   54.079   3.8710   54.079   3.8710 -0.000000 0.000000 
1 1 1   16    0   40 o   6.9612   3.1713   0.1556   1.3934   0.1556   1.3934   0.1556   1.3934   6.9612   4.4849   6.9612   4.4849 -0.000000 0.000000 
1 1 1   16    0   41 o   15.619   6.4321   3.8764   4.6063   3.8764   4.6063   3.8764   4.6063   15.619   9.0963   15.619   9.0963 -0.000000 0.000000 
1 1 1   16    0   42 o   15.213   6.2448   3.7154   4.3198   3.7154   4.3198   3.7154   4.3198   15.213   8.8315   15.213   8.8315 -0.000000 0.000000 
1 1 1   16    0   43 o   33.635   6.4875   14.900   5.3268   14.900   5.3268   14.900   5.3268   33.635   9.1748   33.635   9.1748 -0.000000 0.000000 
1 1 1   16    0   44 o   14.188   6.5401   1.9270   6.1707   1.9270   6.1707   1.9270   6.1707   14.188   9.2491   14.188   9.2491 -0.000000 0.000000 
1 1 1   16    0   47 o   27.730   8.4492   14.259   6.7611   14.259   6.7611   14.259   6.7611   27.730   11.949   27.730   11.949 -0.000000 0.000000 
1 1 1   16    1    0 o   47.304   3.1752   23.007   4.1773   23.007   4.1773   23.007   4.1773   47.304   4.4904   47.304   4.4904 -0.000000 0.000000 
1 1 1   16    1    1 o   70.903   3.1849   51.728   3.8763   53.045   4.4871   47.855   7.6951   72.783   3.0825   69.023   5.5743 3.759201 6.369830 
1 1 1   16    1    2 o  185.664   3.9657  348.357   13.842  352.494   16.958  340.101   23.958  187.471   4.5229  183.856   6.5154 3.615738 7.931443 
1 1 1   16    1    3 o  231.602   4.4007  537.725   19.269  544.658   33.283  534.230   23.633  232.512   7.1574  230.693   5.1221 1.818665 8.801349 
1 1 1   16    1    4 o  168.873   2.4856  285.751   8.3904  274.038   11.829  297.609   11.903  165.384   3.5763  172.361   3.4528 -6.977112 4.971129 
1 1 1   16    1    5 o   61.290   2.1103   37.633   2.5664   37.473   3.8771   37.758   3.4238   61.169   3.1691   61.412   2.7876 -0.2427025 4.220679 
1 1 1   16    1    6 o  109.451   1.9097  119.969   4.1783  124.194   5.9072  115.738   5.9107  111.382   2.6518  107.519   2.7487 3.863266 3.819327 
1 1 1   16    1    7 o   68.669   1.8673   47.141   2.5584   51.861   3.6897   42.770   3.5506   71.977   2.5631   65.361   2.7162 6.616722 3.734581 
1 1 1   16    1    8 o   63.683   1.9376   40.605   2.4677   41.259   3.4952   39.955   3.4844   64.195   2.7223   63.172   2.7579 1.023460 3.875187 
1 1 1   16    1    9 o  115.106   1.9681  132.676   4.5278  126.605   6.3740  138.859   6.4331  112.445   2.8343  117.767   2.7313 -5.321548 3.936102 
1 1 1   16    1   10 o  291.763   2.9315  853.722   17.106  859.311   24.189  848.131   24.193  292.721   4.1318  290.805   4.1596 1.916016 5.862907 
1 1 1   16    1   11 o  215.393   2.6389  464.485   11.263  469.270   17.173  460.874   14.920  216.331   3.9691  214.455   3.4787 1.876190 5.277818 
1 1 1   16    1   12 o  180.405   2.4088  326.607   8.6015  322.776   13.101  329.509   11.403  179.447   3.6505  181.364   3.1437 -1.917465 4.817611 
1 1 1   16    1   13 o  165.936   2.3557  275.787   7.7462  276.779   11.790  275.034   10.275  166.176   3.5475  165.696   3.1005 0.4797668 4.711496 
1 1 1   16    1   14 o   96.930   2.1035   94.031   4.0423   94.760   6.1459   93.474   5.3664   97.251   3.1598   96.610   2.7773 0.6409760 4.206911 
1 1 1   16    1   15 o  184.943   2.4508  342.109   8.9945  349.544   13.664  336.425   11.948  186.684   3.6596  183.203   3.2609 3.480896 4.901692 
1 1 1   16    1   16 o  215.843   2.8088  467.724   12.125  467.745   17.132  467.703   17.164  215.849   3.9684  215.838   3.9761 0.1135254E-01 5.617602 
1 1 1   16    1   17 f  125.167   2.3165  157.110   5.7987  154.797   8.1840  159.442   8.2173  124.240   3.2936  126.094   3.2584 -1.853889 4.633062 
1 1 1   16    1   18 o   61.272   2.2878   37.627   2.8009   35.407   3.9106   39.966   4.0137   59.414   3.2910   63.129   3.1789 -3.715847 4.575618 
1 1 1   16    1   19 f   57.818   2.3075   33.540   2.6676   33.508   3.7286   33.573   3.8181   57.792   3.2259   57.843   3.3003 -0.5171967E-01 4.615038 
1 1 1   16    1   20 o   59.852   2.7781   36.018   3.3245   34.793   4.6652   37.282   4.7387   58.816   3.9660   60.889   3.8913 -2.073689 5.556170 
1 1 1   16    1   21 o   17.065   4.0609   2.7283   1.6470   2.2398   2.2720   3.2694   2.3910   15.971   5.6619   18.159   5.8229 -2.187967 8.121787 
1 1 1   16    1   22 o   63.137   2.2830   40.049   2.8824   39.632   4.0389   40.481   4.1150   62.803   3.2155   63.470   3.2416 -0.6669502 4.565907 
1 1 1   16    1   23 o   59.576   2.4782   35.597   2.9171   34.912   3.8218   36.554   4.5151   58.920   3.2432   60.233   3.7480 -1.313168 4.956452 
1 1 1   16    1   24 o   20.636   3.6561   4.5545   1.5175   3.6398   2.2529   5.3140   2.0530   18.781   5.5889   22.491   4.7153 -3.709753 7.312258 
1 1 1   16    1   25 f   95.824   2.4861   91.795   4.7106   97.541   7.3166   87.727   6.1562   98.317   3.7209   93.330   3.2981 4.987457 4.972172 
1 1 1   16    1   26 o   90.515   3.2971   86.242   5.0819   77.321   10.091   89.274   5.8825   86.878   5.8073   94.153   3.1239 -7.274956 6.594197 
1 1 1   16    1   27 o   21.340   3.6659   4.7702   1.5434   5.4294   2.3353   4.2589   2.0565   22.625   5.2565   20.055   5.1111 2.570366 7.331731 
1 1 1   16    1   28 o   74.934   3.1536   56.491   4.0819   55.892   4.6995   58.331   8.2371   74.446   3.1563   75.423   5.4606 -0.9773941 6.307175 
1 1 1   16    1   29 o   58.209   3.6882   35.828   3.7990   37.284   4.4943   32.185   7.1105   60.690   3.7027   55.728   6.3797 4.962059 7.376348 
1 1 1   16    1   30 o   22.653   5.2542   5.1614   2.7836   3.8989   3.8415   6.5569   4.0390   20.540   7.3541   24.765   7.5063 -4.224728 10.50845 
1 1 1   16    1   31 o   76.727   2.6278   59.857   4.0272   63.522   5.7089   56.228   5.6819   79.101   3.6086   74.354   3.8209 4.747086 5.255577 
1 1 1   16    1   32 o   13.671   3.4976   1.6032   1.2489   1.0205   1.8334   2.1076   1.7059   12.656   4.9687   14.687   4.9240 -2.030860 6.995248 
1 1 1   16    1   33 o   49.586   2.6785   25.139   2.6416   28.407   3.7641   21.967   3.7082   52.825   3.5628   46.346   4.0005 6.479012 5.357005 
1 1 1   16    1   34 o   34.083   3.6512   13.203   2.2344   16.477   2.9261   8.6221   3.4607   40.175   3.6417   27.991   6.3296 12.18386 7.302461 
1 1 1   16    1   35 f   45.499   3.6060   21.623   3.2804   22.105   4.6262   21.135   4.6524   46.037   5.0243   44.961   5.1738 1.076488 7.211943 
1 1 1   16    1   36 o   54.679   3.5047   0.0000   0.0000  ?   ?    30.638   3.8327  ?   ?    54.679   3.5047      ?      ? 
1 1 1   16    1   37 o   10.080   3.5947  -1.3370   0.9307  -2.9646   4.5196  -1.2649   0.9511   14.212   6.6027   5.9472   2.8444 8.265237 7.189326 
1 1 1   16    1   38 f   23.932   5.3604   5.1637   3.0395   11.437   5.1119   1.7329   3.7804   30.897   8.1530   16.967   6.9616 13.92953 10.72075 
1 1 1   16    1   39 o   27.990   4.5025   8.1348   2.3450   6.4468   2.8211   11.908   4.2180   23.851   5.9315   32.130   6.7755 -8.278748 9.005006 
1 1 1   16    1   40 o   15.535   4.2879   1.7272   1.7126   1.3347   1.9747   2.9185   3.4401   13.258   5.1667   17.811   6.8446 -4.553081 8.575780 
1 1 1   16    1   41 o   22.393   4.5506   5.9469   2.0773   6.2462   2.4871   5.2563   3.7778   23.498   5.4020   21.289   7.3245 2.208752 9.101126 
1 1 1   16    1   42 o   17.162   4.2810   2.8924   1.6818   2.4904   1.9745   3.9550   3.2101   15.405   5.2958   18.920   6.7277 -3.514395 8.561949 
1 1 1   16    1   43 o   10.108   3.2365  -0.3974   1.2636   0.4406   1.3644  -5.4469   3.3494   10.087   4.1669   10.129   4.9535 -0.4207134E-01 6.473070 
1 1 1   16    1   44 o   15.467   4.3211   1.7859   1.1723   1.6891   1.2137   3.1346   4.5304   12.632   4.1533   18.302   7.5787 -5.669498 8.642167 
1 1 1   16    1   46 f   20.922   8.6919   0.0000   0.0000  ?   ?    5.7410   5.9891  ?   ?    20.922   8.6919      ?      ? 
1 1 1   16    1   47 o   15.631   5.1471  -0.9788   3.9483   0.7665   5.5286  -2.7955   5.6405   16.583   7.5498   14.679   6.9980 1.904320 10.29425 
1 1 1   16    2    0 o   83.186   2.7771   69.737   6.5029   69.737   6.5029   69.737   6.5029   83.186   3.9274   83.186   3.9274 -0.000000 0.000000 
1 1 1   16    2    1 o   77.158   3.2018   59.622   4.9410   59.622   4.9410  ?   ?    77.158   3.2018  ?   ?       ?      ? 
1 1 1   16    2    2 o   72.484   3.0373   50.681   3.8870   48.576   4.4919   56.957   7.7554   69.644   3.2249   75.325   5.1479 -5.681259 6.074648 
1 1 1   16    2    3 o  183.773   2.9040  337.872   10.469  342.091   16.546  335.055   13.520  184.684   4.4797  182.861   3.6967 1.823166 5.808008 
1 1 1   16    2    4 o  267.489   3.5798  726.017   18.668  681.248   29.424  756.176   24.150  260.387   5.6500  274.590   4.3975 -14.20313 7.159686 
1 1 1   16    2    5 o  126.566   2.1249  161.448   5.3122  153.190   8.0592  167.792   7.0640  123.670   3.2584  129.461   2.7282 -5.790810 4.249725 
1 1 1   16    2    6 o  146.390   2.2245  213.557   6.4560  222.459   9.8871  206.941   8.5241  149.023   3.3173  143.756   2.9648 5.266891 4.449080 
1 1 1   16    2    7 o   87.017   1.9046   75.813   3.3145   76.530   4.6748   75.088   4.7001   87.432   2.6734   86.603   2.7136 0.8290787 3.809284 
1 1 1   16    2    8 o   46.192   2.3453   21.160   2.1547   24.428   3.2253   18.525   2.8958   49.382   3.2656   43.002   3.3671 6.380318 4.690580 
1 1 1   16    2    9 o   87.197   2.0503   75.816   3.5570   79.155   5.3546   73.180   4.7586   88.903   3.0115   85.491   2.7831 3.411743 4.100592 
1 1 1   16    2   10 o   55.299   2.1889   30.931   2.3891   28.452   3.5974   32.886   3.1956   53.290   3.3753   57.309   2.7880 -4.019341 4.377869 
1 1 1   16    2   11 o  183.117   2.4406  336.455   8.8490  332.841   13.464  339.203   11.741  182.222   3.6944  184.011   3.1902 -1.788986 4.881236 
1 1 1   16    2   12 o  251.469   2.8967  638.734   14.371  604.635   21.885  664.584   19.055  245.457   4.4579  257.480   3.7002 -12.02280 5.793500 
1 1 1   16    2   13 o   60.215   2.1301   36.060   2.5540   39.067   3.8388   33.672   3.4211   62.450   3.0735   57.981   2.9502 4.468639 4.260292 
1 1 1   16    2   14 o   85.126   2.0735   72.917   3.4971   69.969   5.2603   75.251   4.6815   83.566   3.1474   86.685   2.7003 -3.118996 4.146995 
1 1 1   16    2   15 o   57.286   2.1605   32.813   2.4612   33.554   3.7016   32.225   3.2950   57.859   3.1988   56.713   2.9050 1.146000 4.320995 
1 1 1   16    2   16 o  239.069   2.8293  575.028   13.382  565.565   20.390  582.189   17.738  237.264   4.2969  240.874   3.6819 -3.610229 5.658593 
1 1 1   16    2   17 o  161.113   2.4597  260.403   7.9248  254.529   11.172  266.352   11.243  159.280   3.5071  162.946   3.4499 -3.665878 4.919478 
1 1 1   16    2   18 o  135.254   2.3432  183.492   6.3384  181.919   8.9230  185.095   9.0052  134.669   3.3129  135.839   3.3147 -1.170029 4.686406 
1 1 1   16    2   19 o   61.649   2.2935   38.145   2.8249   38.382   3.9138   37.887   4.0815   61.854   3.1637   61.444   3.3213 0.4101906 4.586960 
1 1 1   16    2   20 o   24.211   3.9467   6.2401   1.8884   7.6134   2.6198   4.7547   2.7246   27.039   5.0323   21.384   6.0811 5.654383 7.893305 
1 1 1   16    2   21 o   79.592   2.6830   63.663   4.2687   61.017   5.9431   66.482   6.1352   77.883   3.8154   81.300   3.7732 -3.417862 5.366041 
1 1 1   16    2   22 f  133.528   2.6179  178.465   6.8889  185.096   10.784  173.893   8.9543  135.546   3.9778  131.510   3.4044 4.035690 5.235750 
1 1 1   16    2   23 o   53.764   2.5042   29.162   2.6638   28.684   4.0581   29.524   3.5309   53.349   3.8034   54.180   3.2585 -0.8309937 5.008352 
1 1 1   16    2   24 o   27.045   3.2717   7.4489   1.7270   8.2690   2.5935   6.7954   2.3149   28.583   4.5367   25.506   4.7153 3.076653 6.543399 
1 1 1   16    2   25 o  133.588   2.6615  179.096   6.9418  175.449   8.8602  184.893   11.171  131.964   3.3571  135.211   4.1308 -3.247025 5.322936 
1 1 1   16    2   26 o   94.601   2.6463   92.672   4.7977   99.591   6.1184   81.627   7.7309   99.455   3.0760   89.746   4.3071 9.708725 5.292689 
1 1 1   16    2   27 o   26.775   3.9306   7.1239   1.9651   5.9107   2.4166   9.4919   3.3761   23.611   5.2548   29.940   5.8468 -6.329189 7.861150 
1 1 1   16    2   28 o   34.617   3.7416   11.469   2.3932   10.314   2.8242   14.410   4.5073   31.850   4.4336   37.384   6.0283 -5.534567 7.483106 
1 1 1   16    2   29 o   59.969   2.6694   36.424   3.2013   37.096   4.5372   35.758   4.5176   60.526   3.7482   59.413   3.8019 1.112289 5.338827 
1 1 1   16    2   30 o   61.104   3.2333   37.156   3.6565   40.627   6.6862   35.676   4.3674   62.873   5.3172   59.336   3.6802 3.536873 6.466618 
1 1 1   16    2   31 o   18.075   3.6508   3.3203   1.4286   4.7490   2.1261   2.1442   1.9289   21.061   5.0953   15.089   5.2297 5.972547 7.301546 
1 1 1   16    2   32 o   78.120   2.5741   62.005   4.0171   66.317   5.7656   57.938   5.6000   80.782   3.5686   75.457   3.7107 5.324600 5.148259 
1 1 1   16    2   33 o   59.681   2.5794   36.841   2.9711   48.803   4.2661   25.574   4.1402   69.396   3.0738   49.966   4.1430 19.42984 5.158753 
1 1 1   16    2   34 o   58.371   3.2580   40.209   3.2658   52.994   4.2065   20.811   5.1814   72.311   2.9086   44.430   5.8309 27.88037 6.516099 
1 1 1   16    2   35 o   75.819   5.1676   60.107   7.8361   60.107   7.8361  ?   ?    75.819   5.1676  ?   ?       ?      ? 
1 1 1   16    2   36 o   17.240   4.5315   2.6210   2.1881   3.9441   2.7232   0.2103   3.6758   19.211   6.2196   15.269   6.5919 3.941449 9.062939 
1 1 1   16    2   37 o   39.862   4.4485   16.601   3.5465   16.601   3.5465  ?   ?    39.862   4.4485  ?   ?       ?      ? 
1 1 1   16    2   38 o   18.740   4.6700   3.5002   2.0484   3.3218   2.4465   3.9185   3.7461   17.732   5.8968   19.748   7.2431 -2.016052 9.339922 
1 1 1   16    2   39 o   29.993   4.3466   8.9709   2.3705   6.8546   2.8115   14.175   4.4087   24.661   5.7925   35.326   6.4821 -10.66522 8.693151 
1 1 1   16    2   40 o   30.320   4.5682   11.277   2.5364   12.586   3.0492   8.3376   4.5697   34.515   4.4172   26.124   7.9976 8.391701 9.136343 
1 1 1   16    2   41 o   18.772   5.1605   3.4068   2.7945   2.2874   4.4664   4.1269   3.5822   18.036   7.5004   19.507   7.0899 -1.470974 10.32096 
1 1 1   16    2   42 o   17.349   4.9326   2.5151   2.5730   2.7974   4.1072   2.3327   3.3011   18.074   7.3121   16.624   6.6225 1.450018 9.865286 
1 1 1   16    2   43 o   13.570   3.9373   0.7885   1.6153   0.0672   1.9485   2.3735   2.8884   11.057   4.7868   16.083   6.2526 -5.025949 7.874543 
1 1 1   16    2   44 o   15.423   4.4273   2.0751   1.9029   2.5111   2.0932   0.0000   4.5668   15.321   5.4343   15.526   6.9909 -0.2052488 8.854572 
1 1 1   16    2   45 o   16.149   5.5470   2.9097   2.1659   2.9097   2.1659  ?   ?    16.149   5.5470  ?   ?       ?      ? 
1 1 1   16    2   46 o   21.177   4.4488   5.8957   1.8274   6.2362   1.9848   4.0008   4.6825   23.510   4.3843   18.845   7.7424 4.665417 8.897640 
1 1 1   16    2   47 o   12.858   3.8430   1.1935   1.1402   1.3291   1.1847  -0.5089   4.1967   11.493   4.0871   14.224   6.5094 -2.730494 7.686098 
1 1 1   16    3    0 o   45.171   4.1165   21.454   5.1194   21.454   5.1194   21.454   5.1194   45.171   5.8217   45.171   5.8217 -0.000000 0.000000 
1 1 1   16    3    1 o  182.857   3.6802  335.030   13.459  335.030   13.459  ?   ?   182.857   3.6802  ?   ?       ?      ? 
1 1 1   16    3    2 o  213.435   3.8552  458.659   13.141  459.406   14.693  455.672   29.377  214.152   3.4304  212.718   6.9052 1.433823 7.710365 
1 1 1   16    3    3 o   48.294   2.6310   22.589   2.3558   21.386   2.8082   25.447   4.3284   46.213   3.0384   50.376   4.2961 -4.163445 5.261961 
1 1 1   16    3    4 o   66.234   2.4627   44.448   3.1926   41.321   4.9611   46.659   4.1710   64.209   3.8632   68.259   3.0553 -4.050529 4.925362 
1 1 1   16    3    5 o  186.398   2.9548  351.792   10.749  331.856   16.919  365.285   13.920  181.866   4.6515  190.929   3.6452 -9.062866 5.909650 
1 1 1   16    3    6 o  250.999   3.2486  628.995   15.412  641.535   26.686  622.719   18.879  252.734   5.2794  249.264   3.7869 3.470535 6.497104 
1 1 1   16    3    7 o   79.194   2.3769   63.440   3.5627   60.915   6.0590   64.775   4.4045   77.954   3.8863   80.435   2.7379 -2.480721 4.753891 
1 1 1   16    3    8 o  164.019   2.3132  268.155   7.5287  279.771   11.485  259.402   9.9696  167.104   3.4364  160.935   3.0974 6.169067 4.626353 
1 1 1   16    3    9 o  104.881   2.0866  109.744   4.3446  113.466   6.6025  106.902   5.7699  106.436   3.1016  103.327   2.7920 3.108650 4.173199 
1 1 1   16    3   10 o   69.720   2.1196   48.637   2.9362   49.083   4.4217   48.286   3.9269   69.999   3.1584   69.441   2.8275 0.5586472 4.239140 
1 1 1   16    3   11 o  178.243   2.4172  319.290   8.5242  311.773   12.965  325.013   11.313  176.362   3.6757  180.125   3.1404 -3.763443 4.834493 
1 1 1   16    3   12 o   56.164   2.1483   31.490   2.4081   33.196   3.5495   30.036   3.2777   57.566   3.0830   54.761   2.9928 2.805599 4.296650 
1 1 1   16    3   13 o  108.205   2.1096  118.016   4.5156  111.726   6.8065  122.960   6.0349  105.599   3.2228  110.811   2.7230 -5.212349 4.219177 
1 1 1   16    3   14 o  137.885   2.4988  190.647   6.5346  190.457   11.180  190.746   8.0534  137.777   4.0573  137.992   2.9181 -0.2147827 4.997695 
1 1 1   16    3   15 o  100.863   2.0903  102.814   4.1650   95.498   6.2708  108.590   5.5714   97.606   3.2123  104.120   2.6755 -6.513832 4.180567 
1 1 1   16    3   16 o  100.396   2.0853  101.553   4.1434   96.974   6.2505  105.143   5.5340   98.348   3.1778  102.443   2.7010 -4.095085 4.170558 
1 1 1   16    3   17 o  167.285   2.5213  280.797   8.4350  281.052   11.872  280.538   11.987  167.365   3.5468  167.206   3.5844 0.1590271 5.042542 
1 1 1   16    3   18 o   38.666   2.6741   15.225   2.0382   16.951   2.7707   13.189   3.0088   41.104   3.3704   36.228   4.1527 4.876293 5.348250 
1 1 1   16    3   19 o   86.359   2.0839   75.090   3.5740   71.995   5.3165   77.641   4.8277   84.713   3.1379   88.006   2.7428 -3.292534 4.167718 
1 1 1   16    3   20 o  284.807   5.1229  829.081   27.518  821.630   47.427  832.863   33.786  282.901   8.3823  286.714   5.8919 -3.813965 10.24590 
1 1 1   16    3   21 o  130.111   3.5093  170.031   8.7012  174.281   14.820  167.795   10.749  131.150   5.6501  129.072   4.1639 2.077728 7.018621 
1 1 1   16    3   22 f   80.974   2.4389   65.573   3.9045   68.332   6.0464   63.600   5.1136   82.396   3.6691   79.552   3.2140 2.844200 4.877711 
1 1 1   16    3   23 o   90.097   2.5126   81.013   4.4038   78.717   5.5755   84.820   7.1806   88.482   3.1507   91.712   3.9148 -3.230568 5.025131 
1 1 1   16    3   24 o   50.460   2.7264   24.773   2.6413   22.653   3.2471   28.920   4.5409   47.429   3.4231   53.491   4.2446 -6.061680 5.452844 
1 1 1   16    3   25 o  117.118   2.6276  138.865   5.9689  140.200   7.5909  136.702   9.6615  117.993   3.2167  116.242   4.1558 1.751343 5.255219 
1 1 1   16    3   26 o   61.015   2.2947   37.804   2.7773   42.093   3.8579   33.191   4.0014   64.671   2.9827   57.359   3.4880 7.311954 4.589420 
1 1 1   16    3   27 o   73.052   2.4048   53.412   3.4822   57.016   5.3573   50.774   4.5821   75.137   3.5650   70.968   3.2283 4.169121 4.809524 
1 1 1   16    3   28 o   64.912   2.8352   42.852   3.6407   43.694   4.8349   41.749   5.5328   65.721   3.6784   64.103   4.3155 1.617554 5.670490 
1 1 1   16    3   29 o   17.423   3.7595   2.9268   1.4668   4.4061   2.2406   1.8176   1.9403   20.360   5.4092   14.486   5.2225 5.873923 7.518935 
1 1 1   16    3   30 o   72.945   2.8750   50.372   3.9507   65.415   7.1905   43.867   4.7284   80.080   4.4896   65.811   3.5924 14.26918 5.749950 
1 1 1   16    3   31 o   68.925   3.3003   47.631   4.2414   45.748   5.0999   51.855   7.6386   67.060   3.8024   70.789   5.3953 -3.728531 6.600624 
1 1 1   16    3   32 o   35.790   4.1316   13.581   2.5540   13.596   3.0028   13.540   4.8565   36.476   4.1162   35.105   7.1651 1.371372 8.263251 
1 1 1   16    3   33 o   32.658   4.4184   12.425   2.4808   13.652   2.9300   9.3163   4.6626   36.535   4.0098   28.780   7.8746 7.754887 8.836742 
1 1 1   16    3   34 o   35.340   4.1744   12.843   2.9505   12.843   2.9505  ?   ?    35.340   4.1744  ?   ?       ?      ? 
1 1 1   16    3   35 o   51.758   5.1749   28.025   5.3568   28.025   5.3568  ?   ?    51.758   5.1749  ?   ?       ?      ? 
1 1 1   16    3   36 o   18.316   4.1795   3.6539   2.0154   5.4922   2.3613  -1.2772   3.8675   22.367   5.3440   14.265   6.4277 8.101315 8.359055 
1 1 1   16    3   37 o   47.235   5.0819   29.390   3.7578   34.871   4.4833   16.444   6.8903   58.077   3.8598   36.392   9.4024 21.68466 10.16378 
1 1 1   16    3   38 o   20.320   5.8733   4.5982   2.5214   4.5982   2.5214  ?   ?    20.320   5.8733  ?   ?       ?      ? 
1 1 1   16    3   39 o   51.101   3.9862   28.608   3.6845   29.091   4.4060   27.486   6.7188   52.724   4.1784   49.478   6.7897 3.245869 7.972371 
1 1 1   16    3   40 o   31.192   4.4385   10.616   2.5222   9.6703   3.0369   12.718   4.5280   29.532   5.3374   32.851   7.0932 -3.319435 8.877050 
1 1 1   16    3   41 o   31.991   4.5664   12.557   2.6605   13.949   3.2438   9.6948   4.6504   36.170   4.4841   27.811   7.9561 8.359055 9.132771 
1 1 1   16    3   42 o   16.671   4.3402   2.7964   2.0010   3.9416   2.4443   0.4692   3.4845   18.625   5.8788   14.717   6.3866 3.908109 8.680391 
1 1 1   16    3   43 o   28.997   4.3194   11.253   2.6392   16.451   3.4178   3.5773   4.1535   39.140   4.3662   18.854   7.4543 20.28613 8.638888 
1 1 1   16    3   44 o   25.837   4.8140   8.9121   2.5620   10.210   3.1352   6.3038   4.4452   29.658   5.4919   22.016   7.9080 7.642073 9.628011 
1 1 1   16    3   45 o   33.102   4.9085   12.215   3.2496   12.215   3.2496  ?   ?    33.102   4.9085  ?   ?       ?      ? 
1 1 1   16    3   46 o   16.867   7.4796   0.0000   0.0000  ?   ?    1.5042   5.0371  ?   ?    16.867   7.4796      ?      ? 
1 1 1   16    3   47 o   13.981   4.2149   1.3327   1.7994   1.5306   2.0041   0.5099   4.0869   13.129   5.1821   14.834   6.6488 -1.705476 8.429750 
1 1 1   16    4    0 f   80.780   2.7121   65.765   6.1666   65.765   6.1666   65.765   6.1666   80.780   3.8354   80.780   3.8354 -0.000000 0.000000 
1 1 1   16    4    1 o  164.560   3.7345  272.917   11.556  274.866   14.142  269.003   20.043  165.565   4.2710  163.555   6.1274 2.010361 7.469026 
1 1 1   16    4    2 o  173.755   3.5398  299.218   10.689  295.388   12.329  310.816   21.455  171.702   3.5901  175.808   6.1017 -4.106003 7.079575 
1 1 1   16    4    3 f  183.429   2.8515  334.278   10.270  322.228   13.208  352.706   16.333  179.322   3.6827  187.535   4.3547 -8.212311 5.703079 
1 1 1   16    4    4 o  183.336   2.5624  336.781   9.3947  330.674   13.236  342.982   13.337  181.659   3.6431  185.013   3.6043 -3.353958 5.124737 
1 1 1   16    4    5 o  151.053   2.6854  226.598   7.9854  240.145   12.602  217.507   10.323  154.766   4.0712  147.340   3.5029 7.425842 5.370752 
1 1 1   16    4    6 o  295.829   3.6179  877.624   20.203  882.281   34.948  875.287   24.759  296.216   5.8990  295.442   4.1902 0.7748108 7.235786 
1 1 1   16    4    7 o  205.769   2.9225  424.422   11.356  425.025   19.612  424.117   13.928  205.786   4.7652  205.752   3.3848 0.3422546E-01 5.844988 
1 1 1   16    4    8 o   90.685   2.3228   81.901   3.9912   83.883   6.8842   80.897   4.8985   91.481   3.7626   89.888   2.7248 1.593315 4.645604 
1 1 1   16    4    9 o   53.044   2.5255   28.915   2.5524   25.667   4.1825   30.843   3.2219   50.590   4.1336   55.497   2.9028 -4.906746 5.051039 
1 1 1   16    4   10 o  120.411   2.1606  145.816   5.1425  141.125   7.8289  149.376   6.8201  118.685   3.2982  122.137   2.7920 -3.452606 4.321262 
1 1 1   16    4   11 o   75.588   2.1153   56.918   3.1731   59.611   4.8415   54.891   4.2011   77.141   3.1381   74.035   2.8372 3.105270 4.230566 
1 1 1   16    4   12 o  171.652   2.3740  295.221   8.0719  295.417   12.297  295.072   10.699  171.678   3.5815  171.626   3.1171 0.5194092E-01 4.747992 
1 1 1   16    4   13 o   65.499   2.1585   42.719   2.8075   45.051   4.2756   40.952   3.7224   67.056   3.1881   63.942   2.9108 3.113522 4.316980 
1 1 1   16    4   14 o  304.845   3.6548  924.104   21.136  967.286   36.538  902.389   25.910  309.880   5.8955  299.809   4.3212 10.07114 7.309558 
1 1 1   16    4   15 o  170.028   2.3755  290.920   7.9922  282.389   12.127  297.470   10.626  167.780   3.6139  172.276   3.0841 -4.495590 4.751036 
1 1 1   16    4   16 o   93.520   2.2151   87.789   4.1381   91.147   5.7898   84.282   5.9165   95.357   3.0358   91.682   3.2266 3.675461 4.430282 
1 1 1   16    4   17 o  137.169   2.3697  188.658   6.4997  183.965   9.1011  193.543   9.2857  135.427   3.3601  138.910   3.3423 -3.482819 4.739377 
1 1 1   16    4   18 o   58.902   2.2467   34.719   2.6427   32.190   3.6498   37.506   3.8315   56.650   3.2214   61.154   3.1327 -4.504353 4.493426 
1 1 1   16    4   19 o   82.680   3.1011   69.533   4.5653   67.194   8.6628   70.433   5.3718   81.581   5.3093   83.778   3.2060 -2.196259 6.202174 
1 1 1   16    4   20 o   27.341   4.0904   7.4198   2.1120   9.8316   3.5351   6.0810   2.6338   30.639   5.9823   24.044   5.5800 6.595255 8.180757 
1 1 1   16    4   21 o   62.201   2.5278   39.251   3.0948   36.711   4.7316   41.149   4.0913   60.393   3.9174   64.009   3.1959 -3.616043 5.055675 
1 1 1   16    4   22 o   27.904   3.6221   7.6761   1.8496   7.0676   2.2200   9.0571   3.3443   26.469   4.1935   29.339   5.9069 -2.869671 7.244111 
1 1 1   16    4   23 o  117.540   2.6335  138.720   5.9990  137.186   7.5791  141.294   9.8158  116.783   3.2450  118.298   4.1487 -1.515755 5.267049 
1 1 1   16    4   24 o   93.392   2.2119   87.688   4.1304   85.296   5.7637   90.212   5.9220   92.084   3.1296   94.700   3.1267 -2.616684 4.423875 
1 1 1   16    4   25 o   42.003   2.5093   18.066   2.0738   20.977   2.8672   14.872   3.0032   45.645   3.1408   38.361   3.9144 7.283970 5.018657 
1 1 1   16    4   26 o   65.908   2.7854   43.473   3.6474   40.158   4.8309   47.869   5.5624   63.035   3.8319   68.781   4.0436 -5.745327 5.570812 
1 1 1   16    4   27 o   91.885   2.7579   85.175   5.0551   81.749   6.8587   89.248   7.4795   89.893   3.8149   93.877   3.9837 -3.983757 5.515753 
1 1 1   16    4   28 o   37.020   3.3599   13.671   2.4331   12.624   3.0859   15.393   3.9558   35.240   4.3784   38.801   5.0975 -3.561607 6.719744 
1 1 1   16    4   29 o   36.024   3.9475   12.637   2.6587   11.471   3.1739   15.382   4.8680   33.526   4.7335   38.521   6.3185 -4.995697 7.894952 
1 1 1   16    4   30 o   10.993   3.6021  -1.6334   1.5398  -1.7859   1.7464  -1.1006   3.2639   8.5538   4.0127   13.433   5.9833 -4.879221 7.204277 
1 1 1   16    4   31 o   48.826   4.2150   24.827   4.0956   21.673   5.6712   28.265   5.9209   45.496   6.2327   52.157   5.6761 -6.661263 8.429943 
1 1 1   16    4   32 o   44.734   4.1234   20.460   3.6891   20.460   3.6891  ?   ?    44.734   4.1234  ?   ?       ?      ? 
1 1 1   16    4   33 o   41.268   3.7842   17.319   2.8533   16.743   3.3827   18.739   5.3120   40.419   4.1846   42.116   6.3064 -1.697338 7.568462 
1 1 1   16    4   34 o   13.461   5.7341   0.2365   2.7154   0.2365   2.7154  ?   ?    13.461   5.7341  ?   ?       ?      ? 
1 1 1   16    4   35 o   47.284   4.1239   22.825   3.8231   19.326   4.8584   28.516   6.1957   42.768   5.6799   51.801   5.9803 -9.032475 8.247747 
1 1 1   16    4   36 o   52.199   3.5320   28.014   3.4317   26.912   4.1250   30.491   6.1847   51.015   4.0430   53.383   5.7927 -2.368778 7.064064 
1 1 1   16    4   37 o   51.442   3.7133   28.040   3.5627   27.895   4.3285   28.344   6.2732   51.794   4.1786   51.089   6.1395 0.7053642 7.426575 
1 1 1   16    4   38 o   21.251   6.0970   5.0795   2.7271   5.0795   2.7271  ?   ?    21.251   6.0970  ?   ?       ?      ? 
1 1 1   16    4   39 o   27.938   4.2303   7.1717   2.2744   4.1535   2.7023   14.504   4.2119   19.376   6.1880   36.500   5.7698 -17.12386 8.460635 
1 1 1   16    4   40 o   52.859   3.9697   31.086   3.8109   32.028   4.5909   28.998   6.8342   55.192   4.1590   50.526   6.7630 4.666225 7.939442 
1 1 1   16    4   41 o   17.441   4.6613   2.9936   2.2380   3.5588   2.8612   2.1027   3.5920   18.128   6.3610   16.754   6.8152 1.373600 9.322516 
1 1 1   16    4   42 o   28.236   4.5826   9.3762   2.4107   9.3236   2.9280   9.4871   4.2477   28.817   5.2768   27.655   7.4938 1.161922 9.165221 
1 1 1   16    4   43 o   23.575   4.5199   6.8097   2.1289   7.1815   2.5814   6.0191   3.7641   25.060   5.3121   22.090   7.3143 2.969830 9.039769 
1 1 1   16    4   44 o   22.050   5.5658   5.7463   2.4563   5.7463   2.4563  ?   ?    22.050   5.5658  ?   ?       ?      ? 
1 1 1   16    4   45 o   31.033   4.6486   10.654   2.8852   10.654   2.8852  ?   ?    31.033   4.6486  ?   ?       ?      ? 
1 1 1   16    4   46 o   14.807   4.4385   1.5228   2.1368   1.8815   2.4847   0.5042   4.1869   14.459   5.7501   15.155   6.7628 -0.6959772 8.876945 
1 1 1   16    4   47 o   18.760   4.4325   4.7665   2.1078   5.8455   2.3925   1.0245   4.4555   21.896   5.4728   15.624   6.9740 6.271448 8.865059 
1 1 1   16    5    0 f  102.584   3.8258  106.344   11.035  106.344   11.035  106.344   11.035  102.584   5.4104  102.584   5.4104 -0.000000 0.000000 
1 1 1   16    5    1 o  119.450   2.7820  143.023   6.6455  140.288   9.3796  145.780   9.4168  118.301   3.9643  120.599   3.9042 -2.297653 5.563994 
1 1 1   16    5    2 o   63.306   3.3986   40.522   3.6267   40.787   4.1432   39.653   7.5005   63.813   3.2463   62.799   5.9719 1.014221 6.797183 
1 1 1   16    5    3 o   69.774   3.1155   48.870   3.7183   48.908   4.2693   48.753   7.5668   69.884   3.0546   69.664   5.4309 0.2193298 6.230990 
1 1 1   16    5    4 o  210.622   3.1008  444.512   12.801  442.749   16.520  447.162   20.252  210.162   3.9302  211.082   4.7973 -0.9201202 6.201663 
1 1 1   16    5    5 o  194.793   2.9674  378.136   11.346  368.607   14.615  392.593   18.001  191.771   3.8105  197.815   4.5500 -6.044281 5.934822 
1 1 1   16    5    6 o  111.116   3.2004  123.290   6.1356  122.722   7.0646  125.034   12.378  110.689   3.1912  111.543   5.5484 -0.8539276 6.400700 
1 1 1   16    5    7 o   63.888   2.5341   40.835   3.1935   41.306   4.9558   40.500   4.1763   64.192   3.8602   63.584   3.2841 0.6081543 5.068125 
1 1 1   16    5    8 o   53.337   2.6027   28.682   2.7527   27.017   4.0999   30.048   3.7144   51.910   3.9490   54.764   3.3913 -2.853504 5.205330 
1 1 1   16    5    9 o  116.607   2.5352  136.045   5.8094  137.472   9.1275  135.074   7.5320  117.097   3.8974  116.117   3.2433 0.9796677 5.070381 
1 1 1   16    5   10 o  146.817   2.6917  217.158   7.7574  210.383   12.097  221.891   10.110  144.824   4.1763  148.809   3.3970 -3.984955 5.383413 
1 1 1   16    5   11 o  144.201   2.6834  210.998   7.5713  195.160   11.757  222.221   9.8967  139.478   4.2146  148.923   3.3228 -9.445541 5.366899 
1 1 1   16    5   12 o   54.012   2.8303   29.901   2.9877   23.612   4.3522   35.506   4.1088   48.503   4.4865   59.522   3.4515 -11.01857 5.660553 
1 1 1   16    5   13 o  187.009   2.9162  347.505   10.747  370.073   16.914  332.226   13.918  192.008   4.4046  182.010   3.8233 9.997681 5.832489 
1 1 1   16    5   14 o  186.428   2.6293  348.645   9.8024  350.249   13.784  347.004   13.942  186.867   3.6882  185.990   3.7482 0.8768921 5.258517 
1 1 1   16    5   15 o   18.401   4.2877   3.1345   1.7668   2.7548   2.1939   3.8353   2.9801   16.930   5.5840   19.873   6.5081 -2.942936 8.575378 
1 1 1   16    5   16 o  180.080   2.9369  325.784   10.322  325.880   13.227  325.635   16.506  180.203   3.6701  179.957   4.5862 0.2459106 5.873897 
1 1 1   16    5   17 o  217.087   3.2500  478.868   13.713  496.135   17.624  452.375   21.831  222.259   3.9648  211.916   5.1508 10.34296 6.500047 
1 1 1   16    5   18 o   31.492   3.9851   10.245   2.4383   10.916   3.3377   9.4768   3.5707   32.910   5.0710   30.075   6.1489 2.835199 7.970177 
1 1 1   16    5   19 o   14.730   4.2842   0.6292   2.0239   0.1112   2.7087   1.2838   3.0451   13.587   5.7550   15.874   6.3480 -2.286969 8.568391 
1 1 1   16    5   20 f  163.866   3.0674  270.309   10.048  263.566   13.958  277.565   14.478  161.753   4.3145  165.979   4.3613 -4.226654 6.134813 
1 1 1   16    5   21 o   42.393   2.7610   18.087   2.3386   18.223   3.3894   17.964   3.2308   42.540   3.9838   42.247   3.8237 0.2923622 5.521908 
1 1 1   16    5   22 o   39.648   2.7070   16.158   2.0886   17.542   2.7337   14.218   3.2371   41.769   3.2724   37.527   4.3130 4.241901 5.413939 
1 1 1   16    5   23 o   30.570   3.3177   10.117   1.8677   11.994   2.4445   7.4854   2.8950   34.509   3.5419   26.631   5.6111 7.877716 6.635486 
1 1 1   16    5   24 o  112.455   2.5640  125.976   5.6174  121.077   7.1143  134.087   9.1541  109.678   3.2433  115.233   3.9720 -5.555382 5.127932 
1 1 1   16    5   25 o   42.690   3.1069   19.095   2.4465   20.238   2.9908   16.782   4.2530   44.810   3.3372   40.571   5.2415 4.238762 6.213706 
1 1 1   16    5   26 o   38.547   3.3063   14.888   2.5155   13.893   3.2608   16.350   3.9533   37.012   4.4050   40.081   4.9317 -3.068214 6.612516 
1 1 1   16    5   27 f   40.327   3.3185   16.594   2.6259   16.752   3.4100   16.363   4.1158   40.636   4.1959   40.019   5.1424 0.6168709 6.636992 
1 1 1   16    5   28 o   26.538   4.0423   6.9874   2.0221   5.5387   2.4970   9.7472   3.4465   22.788   5.5275   30.289   5.8998 -7.501097 8.084642 
1 1 1   16    5   29 o   80.539   2.8276   65.853   4.5318   66.053   6.1171   65.609   6.7470   80.736   3.7884   80.343   4.1989 0.3924637 5.655285 
1 1 1   16    5   30 o   39.806   3.7582   15.550   2.7784   14.356   3.3057   18.422   5.1277   37.507   4.4069   42.105   6.0891 -4.598709 7.516459 
1 1 1   16    5   31 o   19.201   4.7611   3.0502   2.5278   5.8361   3.3977  -0.4031   3.7828   23.251   6.8495   15.151   6.6149 8.099920 9.522186 
1 1 1   16    5   32 o   28.852   4.7774   8.5822   2.7568   8.5822   2.7568  ?   ?    28.852   4.7774  ?   ?       ?      ? 
1 1 1   16    5   33 o   41.028   4.4226   17.304   3.6290   17.304   3.6290  ?   ?    41.028   4.4226  ?   ?       ?      ? 
1 1 1   16    5   34 o   14.377   5.9047   0.9351   2.7225   0.9351   2.7225  ?   ?    14.377   5.9047  ?   ?       ?      ? 
1 1 1   16    5   35 o   34.139   4.6477   12.803   3.0393   13.002   3.9239   12.506   4.8051   35.081   5.5925   33.197   7.4248 1.884567 9.295393 
1 1 1   16    5   36 o   23.503   4.5732   6.4836   2.1051   7.0391   2.4317   4.8220   4.2056   25.502   4.9440   21.504   7.6951 3.998144 9.146490 
1 1 1   16    5   37 o   47.784   3.8468   24.896   3.4240   26.021   4.2178   22.721   5.8636   50.006   4.2174   45.562   6.4348 4.443962 7.693645 
1 1 1   16    5   38 o   14.814   4.3772   0.9959   2.1301   1.3156   2.6848   0.4527   3.4995   14.605   5.9106   15.023   6.4579 -0.4178820 8.754407 
1 1 1   16    5   39 o   53.848   4.1087   30.308   4.4249   30.308   4.4249  ?   ?    53.848   4.1087  ?   ?       ?      ? 
1 1 1   16    5   40 o   32.499   4.6959   13.202   2.7743   15.030   3.3672   9.3393   4.8953   37.645   4.4724   27.353   8.2584 10.29181 9.391705 
1 1 1   16    5   41 o   30.616   4.5381   10.597   2.5559   9.8852   3.1072   12.087   4.4946   29.643   5.4446   31.589   7.2617 -1.946718 9.076128 
1 1 1   16    5   42 o   16.260   4.3924   1.7508   1.9601   0.3688   2.3928   4.5697   3.4174   12.540   5.3635   19.980   6.9575 -7.440294 8.784889 
1 1 1   16    5   43 o   13.733   3.9257   0.8131   1.8739   2.7865   2.4113  -2.1960   2.9775   16.233   5.8250   11.234   5.2644 4.999287 7.851393 
1 1 1   16    5   44 o   40.312   4.4402   17.708   3.5799   17.708   3.5799  ?   ?    40.312   4.4402  ?   ?       ?      ? 
1 1 1   16    5   45 o   12.622   3.8074   0.6200   1.7142   1.3145   2.1810  -0.5022   2.7724   13.184   5.3307   12.060   5.4377 1.124034 7.614822 
1 1 1   16    5   46 o   21.724   5.0838   6.4800   2.7822   8.1957   3.4542   3.3109   4.6945   25.267   6.7177   18.181   7.6323 7.086420 10.16762 
1 1 1   16    5   47 o   25.594   5.8086   9.9815   3.4076   10.668   4.4829   9.0420   5.2443   27.220   7.8195   23.969   8.5915 3.251110 11.61712 
1 1 1   16    6    0 o  282.195   4.0494  799.362   32.291  799.362   32.291  799.362   32.291  282.195   5.7267  282.195   5.7267 -0.000000 0.000000 
1 1 1   16    6    1 o  154.822   2.9851  240.365   9.2416  234.490   13.027  246.318   13.112  152.914   4.2597  156.731   4.1831 -3.817184 5.970195 
1 1 1   16    6    2 o   98.365   2.5231   97.734   4.8425  100.744   6.2536   93.227   7.6530  100.295   3.1176   96.435   3.9680 3.859993 5.046224 
1 1 1   16    6    3 o   65.847   2.5228   43.189   3.1982   42.515   3.9974   44.388   5.3312   65.155   3.0676   66.540   4.0060 -1.385094 5.045649 
1 1 1   16    6    4 o  165.293   2.8009  275.156   9.0515  280.080   11.690  267.785   14.303  167.193   3.4960  163.392   4.3769 3.801041 5.601748 
1 1 1   16    6    5 o  179.684   2.8814  323.400   10.149  322.079   13.100  325.384   16.052  179.273   3.6536  180.096   4.4566 -0.8232880 5.762851 
1 1 1   16    6    6 o  104.323   3.1832  109.530   5.6975  109.852   6.5549  108.535   11.523  104.727   3.1295  103.920   5.5441 0.8065109 6.366387 
1 1 1   16    6    7 o  148.314   3.4969  224.179   8.8875  227.406   10.250  214.401   17.840  150.655   3.4018  145.973   6.1108 4.682663 6.993824 
1 1 1   16    6    8 o  237.795   3.3594  570.873   15.592  583.146   20.097  552.315   24.713  241.129   4.1673  234.461   5.2702 6.667450 6.718804 
1 1 1   16    6    9 o  259.059   3.4924  667.976   17.810  706.941   28.099  641.808   23.027  265.235   5.2969  252.883   4.5529 12.35277 6.984727 
1 1 1   16    6   10 o   78.159   2.5477   61.489   3.9354   59.440   5.9921   63.044   5.2187   76.993   3.8913   79.324   3.2895 -2.330315 5.095393 
1 1 1   16    6   11 o  219.632   3.1896  486.318   13.731  472.987   21.531  495.457   17.827  216.999   4.9610  222.264   4.0103 -5.265961 6.379226 
1 1 1   16    6   12 o  161.197   2.7824  262.458   8.7953  250.682   13.702  270.712   11.471  158.049   4.3346  164.344   3.4898 -6.295303 5.564838 
1 1 1   16    6   13 o  136.706   3.3636  190.247   8.1073  182.471   15.599  193.125   9.4896  134.612   5.7940  138.800   3.4184 -4.188751 6.727281 
1 1 1   16    6   14 o  108.144   2.5681  118.484   5.4699  109.733   8.3185  125.150   7.2603  104.558   3.9779  111.730   3.2490 -7.173065 5.136168 
1 1 1   16    6   15 o  138.307   2.6705  192.259   7.2846  190.340   11.249  193.645   9.5599  137.669   4.0854  138.945   3.4402 -1.276367 5.340921 
1 1 1   16    6   16 o  100.230   2.5953  102.431   5.0142  107.411   6.3877   94.436   8.0936  103.508   3.0856   96.953   4.1740 6.554955 5.190693 
1 1 1   16    6   17 o   14.927   4.3037   0.7670   2.0571   1.5983   2.7941  -0.2170   3.0398   15.847   6.1520   14.007   6.0199 1.839579 8.607324 
1 1 1   16    6   18 o  134.417   2.9176  181.947   7.8265  195.545   11.060  168.308   11.077  139.483   3.9646  129.351   4.2817 10.13261 5.835299 
1 1 1   16    6   19 f   42.327   3.4721   18.753   2.8123   21.147   3.6464   15.239   4.4181   45.850   3.9765   38.803   5.6929 7.047249 6.944199 
1 1 1   16    6   20 o  118.033   2.8358  140.226   6.6856  140.158   9.2225  140.302   9.7057  118.022   3.9071  118.044   4.1111 -0.2156067E-01 5.671545 
1 1 1   16    6   21 o  104.685   2.2911  110.225   4.7880  111.944   6.6041  108.320   6.9518  105.564   3.1280  103.806   3.3484 1.757423 4.582179 
1 1 1   16    6   22 o   13.238   3.7214   0.9633   1.4493   1.1234   1.8344   0.6973   2.3641   12.961   4.9945   13.514   5.5183 -0.5528259 7.442890 
1 1 1   16    6   23 o   31.085   2.9930   9.7107   1.8303   9.4786   2.3704   10.053   2.8805   30.654   3.8664   31.516   4.5699 -0.8617496 5.986083 
1 1 1   16    6   24 o   38.826   2.8583   15.891   2.1166   18.309   2.7587   12.430   3.3001   42.646   3.2344   35.006   4.7136 7.639400 5.716611 
1 1 1   16    6   25 o   44.526   2.8152   20.132   2.4954   18.979   3.6401   21.154   3.4275   43.289   4.2044   45.762   3.7449 -2.472374 5.630392 
1 1 1   16    6   26 o   15.419   3.8056  -0.4207   1.7317  -3.2636   2.1228   5.2348   2.9942   8.5749   4.1367   22.263   6.3889 -13.68832 7.611213 
1 1 1   16    6   27 o   60.224   2.9265   36.394   3.4851   34.304   4.5463   39.373   5.4272   58.197   3.9060   62.252   4.3591 -4.055237 5.853035 
1 1 1   16    6   28 o   24.828   4.4093   6.3497   2.1340   5.4680   2.6796   7.8785   3.5286   22.622   5.8723   27.035   6.5791 -4.412943 8.818633 
1 1 1   16    6   29 o   81.037   3.2825   65.320   4.9809   62.362   6.0030   71.859   8.9236   78.426   3.8272   83.648   5.3340 -5.221619 6.564971 
1 1 1   16    6   30 o   13.548   4.1097  -0.3090   1.6740  -0.8340   1.8900   1.6019   3.6056   10.051   4.5128   17.046   6.8697 -6.995075 8.219409 
1 1 1   16    6   31 o   23.980   5.2831   6.1947   2.8090   6.6201   3.8359   5.7028   4.1247   24.664   7.2815   23.296   7.6567 1.367954 10.56623 
1 1 1   16    6   32 o   19.115   4.5410   3.8081   1.9711   4.3772   2.2712   2.0714   3.9675   20.162   5.4868   18.068   7.2373 2.094408 9.082056 
1 1 1   16    6   33 o   46.727   5.3912   22.764   5.0384   22.764   5.0384  ?   ?    46.727   5.3912  ?   ?       ?      ? 
1 1 1   16    6   34 o   13.831   5.6556   0.8953   2.4868   0.8953   2.4868  ?   ?    13.831   5.6556  ?   ?       ?      ? 
1 1 1   16    6   35 o   30.209   4.9362   10.066   2.8844   8.9414   3.7211   11.759   4.5657   28.226   6.6859   32.191   7.2638 -3.964731 9.872376 
1 1 1   16    6   36 o   45.365   4.2897   24.080   3.2768   26.631   3.9419   18.375   5.8950   50.783   3.8811   39.947   7.6514 10.83628 8.579457 
1 1 1   16    6   37 o   15.127   4.4079   1.2305   1.9937   1.2723   2.3564   1.1252   3.7404   14.004   5.5900   16.251   6.8170 -2.247257 8.815889 
1 1 1   16    6   38 o   22.975   4.9222   5.3812   2.5851   2.6265   3.3226   9.6064   4.1150   17.370   6.7158   28.581   7.1978 -11.21137 9.844335 
1 1 1   16    6   39 o   33.250   5.0725   11.829   3.3732   11.829   3.3732  ?   ?    33.250   5.0725  ?   ?       ?      ? 
1 1 1   16    6   40 f   31.487   4.9872   13.004   2.9805   15.144   3.5647   8.0292   5.4337   37.631   4.7363   25.342   8.7781 12.28917 9.974317 
1 1 1   16    6   41 o   43.399   3.9144   20.450   3.2336   19.618   3.9798   22.068   5.5468   42.727   4.6572   44.072   6.2930 -1.344620 7.828872 
1 1 1   16    6   42 o   15.891   4.4977   1.9787   2.1314   1.6707   2.7578   2.4357   3.3586   14.971   6.0185   16.811   6.6854 -1.840476 8.995381 
1 1 1   16    6   43 o   28.862   4.5349   9.6629   2.4790   8.5543   3.1025   11.621   4.1228   26.949   5.9172   30.775   6.8736 -3.825939 9.069724 
1 1 1   16    6   44 o   17.840   6.0137   3.6776   2.5445   3.6776   2.5445  ?   ?    17.840   6.0137  ?   ?       ?      ? 
1 1 1   16    6   45 o   16.021   4.3187   2.6029   1.9037   1.9246   2.4872   3.5625   2.9582   14.538   5.7619   17.504   6.4348 -2.966323 8.637481 
1 1 1   16    6   46 o   16.945   4.6249   3.1137   2.2545   2.2079   3.3424   3.8699   3.0538   15.875   6.5350   18.014   6.5462 -2.139762 9.249831 
1 1 1   16    7    0 o  118.150   2.2906  140.024   7.6419  140.024   7.6419  140.024   7.6419  118.150   3.2394  118.150   3.2394 -0.000000 0.000000 
1 1 1   16    7    1 o  211.010   4.2382  453.127   16.758  463.576   20.532  432.274   29.004  214.917   4.7767  207.103   7.0024 7.813995 8.476435 
1 1 1   16    7    2 o   68.192   2.7696   46.540   3.7725   45.217   5.1791   48.037   5.5061   67.164   3.8556   69.221   3.9772 -2.057281 5.539288 
1 1 1   16    7    3 o   35.790   3.4203   13.862   2.2173   16.319   2.8538   10.120   3.5219   40.356   3.5358   31.223   5.8560 9.132492 6.840629 
1 1 1   16    7    4 o  104.042   2.2567  108.438   4.6951  109.337   6.6032  107.518   6.6772  104.480   3.1600  103.604   3.2225 0.8759995 4.513337 
1 1 1   16    7    5 o   13.083   3.7009   0.6324   1.5136   1.6399   2.1404  -0.3754   2.1407   14.667   5.4592   11.500   4.9985 3.166409 7.401857 
1 1 1   16    7    6 o   98.467   2.4807   96.233   4.8056   92.306   6.2020  102.132   7.6019   95.993   3.2305  100.941   3.7655 -4.948524 4.961354 
1 1 1   16    7    7 o  236.271   4.2231  563.218   17.216  564.792   19.864  558.463   34.516  237.300   4.1854  235.243   7.3363 2.057114 8.446203 
1 1 1   16    7    8 f  147.714   2.7441  221.435   7.8881  231.424   10.185  206.459   12.470  151.978   3.3507  143.451   4.3465 8.526810 5.488114 
1 1 1   16    7    9 o  111.805   2.5459  125.054   5.5638  124.178   7.1364  126.411   8.8844  111.334   3.2050  112.277   3.9565 -0.9428787 5.091714 
1 1 1   16    7   10 o  162.612   2.7695  263.384   8.8342  256.394   11.360  274.078   14.052  159.941   3.5513  165.283   4.2508 -5.342438 5.539051 
1 1 1   16    7   11 o  132.983   2.6870  179.869   6.9540  189.697   9.0054  165.353   10.945  137.594   3.2725  128.373   4.2628 9.220551 5.374076 
1 1 1   16    7   12 o   99.959   3.3247  101.978   6.3095   95.040   10.569  105.819   7.8646   97.201   5.4367  102.718   3.8283 -5.516388 6.649333 
1 1 1   16    7   13 o   56.854   2.7075   32.351   3.0746   34.595   4.4704   30.337   4.2354   58.722   3.8065   54.987   3.8513 3.734486 5.414933 
1 1 1   16    7   14 o  204.910   3.0424  422.125   12.263  420.148   19.132  423.503   15.977  204.416   4.6797  205.404   3.8891 -0.9877014 6.084820 
1 1 1   16    7   15 o  258.470   3.8430  673.046   19.863  656.666   27.837  690.036   28.351  255.261   5.4526  261.679   5.4171 -6.418747 7.686086 
1 1 1   16    7   16 o  139.006   3.6205  195.880   9.5407  190.587   16.219  198.682   11.798  137.398   5.9020  140.615   4.1951 -3.217331 7.241085 
1 1 1   16    7   17 o   17.056   4.9225   1.0351   2.6009   1.7846   4.1476   0.5494   3.3389   18.549   7.4124   15.563   6.4792 2.986251 9.844950 
1 1 1   16    7   18 o   68.689   3.3811   0.0000   0.0000  ?   ?    47.368   4.6448  ?   ?    68.689   3.3811      ?      ? 
1 1 1   16    7   19 o  117.968   3.4247  142.130   7.7467  134.218   12.741  146.770   9.7575  115.170   5.5313  120.766   4.0398 -5.596130 6.849441 
1 1 1   16    7   20 o  105.314   3.3976  112.430   6.9469  110.168   11.202  113.843   8.8554  104.323   5.3690  106.306   4.1651 -1.982765 6.795114 
1 1 1   16    7   21 o   72.207   2.5804   52.514   3.7125   52.096   5.4807   52.868   5.0466   71.920   3.8102   72.494   3.4807 -0.5737381 5.160744 
1 1 1   16    7   22 o   48.392   2.7746   23.420   2.6572   24.945   4.1147   22.329   3.4801   49.708   4.1388   47.075   3.6963 2.633152 5.549108 
1 1 1   16    7   23 o   82.976   2.5216   69.787   4.1268   66.703   6.3072   72.096   5.4570   81.306   3.8787   84.646   3.2234 -3.339859 5.043255 
1 1 1   16    7   24 o  120.333   2.3107  145.645   5.5549  141.733   7.6421  150.027   8.0884  118.635   3.2209  122.031   3.3141 -3.396591 4.621361 
1 1 1   16    7   25 o   25.086   4.0494   6.6891   1.9912   6.0941   2.7914   7.3055   2.8412   23.921   5.8704   26.250   5.5795 -2.329170 8.098901 
1 1 1   16    7   26 o   27.347   3.8080   7.8561   2.0319   5.5881   2.8294   10.272   2.9199   22.904   6.0755   31.791   4.5924 -8.886314 7.615901 
1 1 1   16    7   27 o   32.601   4.1034   11.435   2.5360   12.848   3.3346   9.4966   3.9056   35.511   4.6952   29.691   6.7311 5.820282 8.206882 
1 1 1   16    7   28 o   31.277   4.3667   10.693   2.5640   11.753   3.2348   8.9016   4.2054   33.939   4.7656   28.615   7.3186 5.323326 8.733496 
1 1 1   16    7   29 o   72.192   3.4124   53.532   4.5947   53.964   5.5891   52.634   8.0702   72.939   3.8313   71.445   5.6478 1.493813 6.824718 
1 1 1   16    7   30 o  107.458   3.4292  117.528   6.9270  115.411   8.4333  121.920   12.145  106.461   3.9607  108.455   5.5991 -1.994125 6.858356 
1 1 1   16    7   31 o   18.619   4.6531   2.5928   2.0375   1.4729   2.4148   5.3607   3.7964   14.661   5.7136   22.577   7.3456 -7.915159 9.306109 
1 1 1   16    7   32 o   17.935   4.6555   1.8564   2.5809   5.4481   3.4472  -2.7252   3.8934   22.479   6.9594   13.392   6.1856 9.086572 9.311039 
1 1 1   16    7   33 o   17.006   6.7487   1.9454   3.4159   1.9454   3.4159  ?   ?    17.006   6.7487  ?   ?       ?      ? 
1 1 1   16    7   34 o   27.896   5.1915   8.7945   3.1305   12.728   4.3993   4.7598   4.4557   33.918   6.7242   21.874   7.9114 12.04405 10.38292 
1 1 1   16    7   35 o   37.735   4.6475   15.589   3.4190   15.206   4.6195   16.053   5.0842   37.627   6.1386   37.843   6.9795 -0.2157402 9.294965 
1 1 1   16    7   36 o   14.915   4.1529   0.1002   1.7064  -1.2172   1.9588   4.2464   3.4750   9.7198   4.4478   20.110   7.0146 -10.39019 8.305877 
1 1 1   16    7   37 o   43.606   4.0536   20.671   3.2893   21.121   4.0218   19.760   5.7162   44.932   4.4755   42.279   6.7601 2.652225 8.107297 
1 1 1   16    7   38 o   21.493   4.5810   5.5270   2.4049   7.7425   2.9518   1.1540   4.1471   26.240   5.7804   16.746   7.1084 9.494349 9.162044 
1 1 1   16    7   39 o   16.945   4.6424   2.2664   2.1173   1.6853   2.5622   3.5177   3.7598   14.888   5.8647   19.002   7.1980 -4.114483 9.284752 
1 1 1   16    7   40 o   42.090   4.6444   18.925   3.9096   18.925   3.9096  ?   ?    42.090   4.6444  ?   ?       ?      ? 
1 1 1   16    7   41 o   22.458   4.6366   6.3284   2.4318   8.4236   3.0485   2.6626   4.0324   27.064   5.7998   17.852   7.2358 9.212362 9.273295 
1 1 1   16    7   42 o   17.601   4.1668   3.0685   2.1281   5.8603   2.6774  -1.7212   3.5069   22.418   5.8935   12.785   5.8919 9.633104 8.333573 
1 1 1   16    7   43 o   28.769   5.6912   9.6432   3.1581   9.6432   3.1581  ?   ?    28.769   5.6912  ?   ?       ?      ? 
1 1 1   16    7   44 f   26.057   5.8453   8.0337   2.9708   8.0337   2.9708  ?   ?    26.057   5.8453  ?   ?       ?      ? 
1 1 1   16    7   45 o   13.914   4.0581   1.3418   1.8688   2.2083   2.5065   0.2574   2.8041   14.975   5.8241   12.853   5.6526 2.122046 8.116196 
1 1 1   16    7   46 o   30.049   4.7106   11.330   2.9275   17.096   4.3433   6.5290   3.9631   38.134   5.6947   21.963   7.5052 16.17101 9.421116 
1 1 1   16    8    0 o   54.915   2.3905   30.526   3.6840   30.526   3.6840   30.526   3.6840   54.915   3.3807   54.915   3.3807 -0.000000 0.000000 
1 1 1   16    8    1 o   61.946   3.2358   38.503   3.4455   38.502   3.9647   38.506   6.9649   61.998   3.1974   61.894   5.6265 0.1040993 6.471566 
1 1 1   16    8    2 o  189.764   3.2332  361.478   12.246  332.261   17.184  391.628   17.456  181.948   4.7224  197.581   4.4176 -15.63223 6.466488 
1 1 1   16    8    3 o  106.522   2.2583  113.684   4.8101  116.159   6.7888  111.190   6.8164  107.689   3.1520  105.356   3.2350 2.333168 4.516666 
1 1 1   16    8    4 o  140.413   2.3634  197.516   6.6370  196.190   9.3503  198.863   9.4224  139.938   3.3409  140.888   3.3439 -0.9498138 4.726885 
1 1 1   16    8    5 o  109.894   2.2800  121.036   5.0086  124.887   7.0590  117.133   7.1076  111.659   3.1610  108.129   3.2866 3.529305 4.560002 
1 1 1   16    8    6 f  105.702   2.2736  111.926   4.8064  112.616   6.8138  111.243   6.7809  106.027   3.2132  105.378   3.2174 0.6489792 4.547151 
1 1 1   16    8    7 o  160.853   2.7488  257.181   8.6507  249.068   11.055  269.994   13.893  157.649   3.5062  164.057   4.2343 -6.408203 5.497568 
1 1 1   16    8    8 o  146.361   2.7369  215.337   7.8150  217.331   10.030  212.256   12.467  147.270   3.4055  145.452   4.2856 1.817291 5.473865 
1 1 1   16    8    9 f  156.814   2.7453  247.134   8.4181  249.283   10.848  243.882   13.347  157.719   3.4391  155.909   4.2802 1.809143 5.490687 
1 1 1   16    8   10 o  192.401   3.0183  373.499   11.339  381.397   14.623  361.589   17.958  195.040   3.7486  189.762   4.7317 5.278275 6.036619 
1 1 1   16    8   11 o  191.554   3.0274  371.907   11.292  385.449   14.555  351.435   17.895  196.063   3.7118  187.046   4.7836 9.017578 6.054791 
1 1 1   16    8   12 o  133.507   2.6864  179.756   6.9882  183.177   8.9732  174.482   11.140  135.180   3.3190  131.834   4.2252 3.345505 5.372865 
1 1 1   16    8   13 o   51.179   2.7329   25.852   2.7373   24.310   3.4826   28.345   4.4276   49.230   3.5370   53.127   4.1670 -3.897186 5.465754 
1 1 1   16    8   14 o  138.214   3.4280  195.873   8.0968  199.440   9.3370  185.058   16.259  141.023   3.3105  135.405   6.0037 5.617844 6.855912 
1 1 1   16    8   15 o  283.351   4.6807  808.809   22.917  805.327   26.421  819.386   46.047  282.954   4.6688  283.748   8.1140 -0.7933044 9.361359 
1 1 1   16    8   16 o  228.835   4.4486  529.636   19.141  529.724   23.392  529.457   33.296  229.304   5.1007  228.366   7.2900 0.9376831 8.897283 
1 1 1   16    8   17 o  131.615   3.4827  172.717   8.7235  180.629   14.973  168.651   10.733  133.723   5.5986  129.507   4.1439 4.215912 6.965349 
1 1 1   16    8   18 o   36.979   4.5500   13.832   3.2703   12.278   4.2768   16.020   5.0745   34.234   6.4821   39.725   6.3871 -5.491005 9.100085 
1 1 1   16    8   19 o   67.920   3.4356   46.206   4.6146   48.940   7.1607   44.264   6.0348   69.587   5.1452   66.254   4.5543 3.332191 6.871270 
1 1 1   16    8   20 o   77.317   2.5736   60.810   3.9316   54.377   5.8277   66.185   5.3263   73.478   3.9656   81.156   3.2815 -7.677261 5.147250 
1 1 1   16    8   21 o  138.226   2.6720  192.494   7.3092  192.479   11.172  192.506   9.6649  138.146   4.0434  138.305   3.4941 -0.1584930 5.343942 
1 1 1   16    8   22 o   63.725   2.6311   41.516   3.3040   35.965   4.8812   46.210   4.4887   59.685   4.0891   67.765   3.3120 -8.079491 5.262138 
1 1 1   16    8   23 o   88.179   2.5157   79.533   4.3535   71.086   6.6138   85.992   5.7829   83.907   3.9412   92.450   3.1276 -8.543121 5.031357 
1 1 1   16    8   24 o   45.460   3.6429   20.436   3.0296   22.607   5.6702   19.568   3.5841   46.942   6.0396   43.977   4.0750 2.964794 7.285764 
1 1 1   16    8   25 o   38.013   4.4247   15.667   2.9449   13.745   5.3306   16.511   3.5330   35.673   7.6908   40.353   4.3776 -4.680046 8.849354 
1 1 1   16    8   26 o   99.560   3.2757  100.997   5.7764  100.526   11.117  101.171   6.7608   99.000   5.6145  100.120   3.3764 -1.120461 6.551497 
1 1 1   16    8   27 o   55.272   3.9523   34.906   3.7451   23.706   6.7159   39.961   4.5118   47.677   7.0431   62.866   3.5885 -15.18851 7.904540 
1 1 1   16    8   28 o   61.439   3.5262   40.250   3.8434   34.874   7.0915   42.486   4.5733   58.067   6.1063   64.811   3.5281 -6.744751 7.052313 
1 1 1   16    8   29 o   37.939   4.8087   16.313   3.3783   11.299   5.2732   19.804   4.3997   31.934   8.2116   43.943   5.0062 -12.00860 9.617308 
1 1 1   16    8   30 o   66.554   3.7554   44.804   4.7847   49.289   8.1828   42.474   5.8980   68.749   5.9513   64.360   4.5820 4.388451 7.510831 
1 1 1   16    8   31 o   21.049   5.3930   4.1323   2.9262   4.8165   4.3035   3.5440   3.9906   22.071   7.7956   20.027   7.4543 2.044516 10.78596 
1 1 1   16    8   34 o   46.846   6.2472   0.0000   0.0000  ?   ?    23.420   5.8531  ?   ?    46.846   6.2472      ?      ? 
1 1 1   16    8   35 o   19.686   7.9089   0.0000   0.0000  ?   ?    2.8916   4.7580  ?   ?    19.686   7.9089      ?      ? 
1 1 1   16    8   36 o   33.239   5.8155   13.039   3.8520   11.088   5.2205   15.369   5.7072   30.420   8.3365   36.058   8.1107 -5.637899 11.63107 
1 1 1   16    8   37 o   34.959   5.5194   14.547   4.0508   21.985   5.7762   7.3481   5.6825   44.717   6.4586   25.202   8.9522 19.51494 11.03883 
1 1 1   16    8   38 o   28.936   6.0414   10.367   3.7389   10.667   5.1512   10.031   5.4355   29.461   8.3563   28.411   8.7273 1.050066 12.08278 
1 1 1   16    8   39 o   22.700   5.5133   5.9436   3.1113   4.0846   4.5524   7.5730   4.2620   20.325   7.8604   25.076   7.7331 -4.751514 11.02667 
1 1 1   16    8   40 o   16.825   7.2937   0.9269   4.5356   0.9269   4.5356  ?   ?    16.825   7.2937  ?   ?       ?      ? 
1 1 1   16    8   41 o   21.476   5.6090   5.2043   3.2727   3.3132   4.6375   7.0803   4.6190   19.137   7.7585   23.815   8.1024 -4.677729 11.21802 
1 1 1   16    8   42 o   14.576   4.2440   0.9624   2.1407   2.7604   2.8188  -1.4877   3.2906   16.638   6.2506   12.514   5.7425 4.123984 8.488027 
1 1 1   16    8   43 o   36.021   4.9868   14.424   3.5926   14.424   3.5926  ?   ?    36.021   4.9868  ?   ?       ?      ? 
1 1 1   16    8   44 o   21.000   5.2442   5.1256   2.7277   7.5652   4.3800   3.5799   3.4864   23.890   7.8900   18.110   6.9104 5.779802 10.48839 
1 1 1   16    8   45 o   19.551   4.6701   4.7713   2.1547   4.4517   2.8572   5.1926   3.2809   18.961   6.3725   20.141   6.8287 -1.180305 9.340248 
1 1 1   16    8   46 o   19.332   6.7305   0.0000   0.0000  ?   ?    4.7446   3.1979  ?   ?    19.332   6.7305      ?      ? 
1 1 1   16    9    0 o  153.074   2.4439  234.911   10.569  234.911   10.569  234.911   10.569  153.074   3.4561  153.074   3.4561 -0.000000 0.000000 
1 1 1   16    9    1 o   96.980   2.4953   93.154   4.7386   89.166   6.0521   99.471   7.6175   94.346   3.2074   99.613   3.8236 -5.266266 4.990697 
1 1 1   16    9    2 o   86.833   3.3197   74.692   5.4702   72.642   6.7019   78.784   9.4682   85.119   3.9368   88.547   5.3464 -3.428467 6.639474 
1 1 1   16    9    3 o   39.963   2.9865   16.009   2.3591   16.086   3.6278   15.952   3.1053   40.037   4.5306   39.889   3.8925 0.1485443 5.973051 
1 1 1   16    9    4 o   82.472   2.2346   68.182   3.6826   71.183   5.1950   65.151   5.2212   84.301   3.0812   80.644   3.2372 3.657349 4.469143 
1 1 1   16    9    5 o  139.602   2.3872  195.352   6.6626  199.861   9.3707  190.743   9.4749  141.237   3.3174  137.968   3.4337 3.268890 4.774477 
1 1 1   16    9    6 f   31.885   3.3226   10.539   2.0224   11.593   2.6939   9.1782   3.0614   34.001   3.9615   29.768   5.3353 4.232935 6.645213 
1 1 1   16    9    7 o   34.843   2.9907   12.116   2.0746   10.594   2.8335   13.875   3.0458   32.493   4.3601   37.193   4.0947 -4.699467 5.981355 
1 1 1   16    9    8 o  156.293   2.7598  246.274   8.4099  251.122   10.813  238.850   13.380  158.301   3.4152  154.285   4.3361 4.015869 5.519577 
1 1 1   16    9    9 o  176.308   2.5792  311.801   9.0889  322.679   12.800  300.738   12.908  179.421   3.5670  173.195   3.7264 6.226013 5.158481 
1 1 1   16    9   10 f   94.544   2.2545   89.583   4.2602   90.104   5.9284   89.026   6.1261   94.832   3.1258   94.256   3.2497 0.5763474 4.508994 
1 1 1   16    9   11 o  127.748   2.3613  163.854   6.0234  171.303   8.4227  156.056   8.6174  130.736   3.2213  124.761   3.4536 5.974770 4.722670 
1 1 1   16    9   12 o   95.179   2.6353   91.196   4.9287   89.234   7.6812   92.569   6.4261   94.275   4.0738   96.083   3.3440 -1.807999 5.270531 
1 1 1   16    9   13 f   28.438   3.6202   7.7324   1.9606   5.6852   2.4542   11.343   3.2594   23.299   5.3729   33.578   4.8534 -10.27874 7.240421 
1 1 1   16    9   14 o   29.691   4.4390   9.3334   2.1724   9.5526   2.4505   8.5289   4.6946   30.843   3.9726   28.540   7.9396 2.302320 8.877985 
1 1 1   16    9   15 o  241.566   4.3823  597.988   18.135  606.000   20.916  573.725   36.399  245.548   4.2590  237.583   7.6603 7.965012 8.764663 
1 1 1   16    9   16 o   71.882   2.7882   51.960   4.0046   54.304   5.6432   49.583   5.6837   73.525   3.8376   70.239   4.0460 3.286194 5.576483 
1 1 1   16    9   17 f  116.841   3.3934  135.793   7.5537  143.630   12.969  131.769   9.2927  119.224   5.4389  114.458   4.0595 4.766121 6.786794 
1 1 1   16    9   18 o   57.686   3.5336   34.799   3.6793   36.591   4.4153   30.727   6.6555   60.333   3.6591   55.040   6.0461 5.292847 7.067133 
1 1 1   16    9   19 o  156.098   3.7761  249.300   10.979  254.220   13.372  239.121   19.232  158.843   4.2090  153.354   6.2705 5.489609 7.552195 
1 1 1   16    9   20 o  195.449   3.0271  387.503   11.542  395.224   14.861  375.766   18.323  198.118   3.7506  192.779   4.7524 5.338974 6.054125 
1 1 1   16    9   21 o   55.039   2.5500   29.917   2.7361   28.021   3.4540   33.110   4.4831   52.779   3.2722   57.300   3.9120 -4.520924 5.100056 
1 1 1   16    9   22 o  105.046   2.4929  111.609   5.1060  113.245   6.5581  109.090   8.1364  106.116   3.0901  103.975   3.9127 2.141197 4.985736 
1 1 1   16    9   23 o   18.427   3.7356   2.4332   1.4786   0.8088   1.7510   6.4702   2.7603   12.159   4.8297   24.695   5.7002 -12.53611 7.471177 
1 1 1   16    9   24 f   17.313   4.2550   2.5664   1.8821   1.0999   2.6280   4.1106   2.6968   14.655   5.8820   19.971   6.1499 -5.316075 8.509912 
1 1 1   16    9   25 o   71.428   2.7908   51.652   3.9841   53.282   5.5981   49.980   5.6713   72.589   3.8560   70.267   4.0355 2.321777 5.581594 
1 1 1   16    9   26 o   39.878   3.2549   16.303   2.5750   18.215   3.5885   14.274   3.6972   42.359   4.2358   37.397   4.9431 4.961636 6.509735 
1 1 1   16    9   27 o  106.689   2.8164  115.544   6.0009  122.123   8.4634  108.892   8.5099  109.793   3.8542  103.584   4.1077 6.208778 5.632809 
1 1 1   16    9   28 o   64.138   2.8475   41.761   3.6398   37.254   5.0747   46.537   5.2235   60.534   4.1916   67.742   3.8554 -7.208191 5.695054 
1 1 1   16    9   29 o   70.594   2.8125   50.704   3.9699   50.945   5.5582   50.452   5.6720   70.781   3.9263   70.407   4.0280 0.3734589 5.625009 
1 1 1   16    9   30 o   42.535   3.9470   18.895   3.1028   19.089   3.7512   18.476   5.5214   43.192   4.3424   41.878   6.5923 1.314068 7.894024 
1 1 1   16    9   31 o   52.933   3.5779   28.495   3.5751   27.486   4.3545   30.582   6.2621   51.800   4.2032   54.066   5.7912 -2.265121 7.155769 
1 1 1   16    9   33 o   31.988   4.6608   12.066   2.7279   13.683   3.3201   8.7074   4.7859   36.356   4.5661   27.620   8.1268 8.735725 9.321686 
1 1 1   16    9   34 o   73.838   4.0894   57.857   6.0186   58.339   8.2113   57.298   8.8476   74.357   5.5215   73.319   6.0336 1.037743 8.178727 
1 1 1   16    9   35 o   32.118   5.4700   11.729   3.3840   10.841   4.2555   13.258   5.5811   30.822   7.0528   33.415   8.3630 -2.593103 10.93993 
1 1 1   16    9   36 o   18.743   4.8792   1.9172   2.1766   0.4588   2.4777   6.8470   4.5553   13.083   5.5211   24.403   8.0464 -11.31935 9.758429 
1 1 1   16    9   37 o   15.676   4.6517   1.0789   2.2149   0.8843   2.5809   1.6229   4.3145   13.825   5.7223   17.527   7.3354 -3.702748 9.303357 
1 1 1   16    9   38 o   17.656   5.0543   2.2076   2.5923   1.9396   3.1037   2.8259   4.7140   16.125   6.4222   19.187   7.8065 -3.061609 10.10867 
1 1 1   16    9   39 o   34.485   5.0240   13.958   3.0766   14.085   3.6274   13.634   5.8077   36.199   5.0103   32.771   8.7097 3.428257 10.04801 
1 1 1   16    9   40 o   25.346   6.7179   7.6510   3.4611   7.6510   3.4611  ?   ?    25.346   6.7179  ?   ?       ?      ? 
1 1 1   16    9   41 o   15.294   4.6049   0.5001   2.2612  -0.4639   2.6677   2.9599   4.2615   12.178   5.4172   18.410   7.4482 -6.232275 9.209832 
1 1 1   16    9   42 o   12.597   5.6384  -0.5244   2.9305  -0.5244   2.9305  ?   ?    12.597   5.6384  ?   ?       ?      ? 
1 1 1   16    9   43 o   12.200   5.5398  -0.8059   2.9340  -0.8059   2.9340  ?   ?    12.200   5.5398  ?   ?       ?      ? 
1 1 1   16    9   44 o   16.562   4.6980   2.1777   2.3661   4.3406   3.7710   0.7734   3.0386   19.171   7.2242   13.953   6.0081 5.217926 9.396081 
1 1 1   16    9   45 o   13.211   4.0104   0.7424   1.9030   0.6952   2.7589   0.7852   2.6283   13.267   5.7191   13.155   5.6238 0.1123228 8.020879 
1 1 1   16    9   46 o   16.492   4.6915   2.6328   2.4498   0.9708   3.4879   4.2509   3.4416   14.515   6.3445   18.468   6.9129 -3.952921 9.383040 
1 1 1   16   10    0 o   35.467   3.9617   13.309   3.7382   13.309   3.7382   13.309   3.7382   35.467   5.6028   35.467   5.6028 -0.000000 0.000000 
1 1 1   16   10    1 o   86.401   2.5430   74.977   4.3001   75.596   5.5499   74.048   6.8019   86.869   3.1944   85.934   3.9576 0.9347229 5.085978 
1 1 1   16   10    2 o  176.774   3.5954  309.215   11.098  304.406   12.822  323.570   22.153  174.266   3.6790  179.282   6.1783 -5.016312 7.190735 
1 1 1   16   10    3 o   77.915   2.5284   61.533   3.8416   57.540   6.0451   64.238   4.9754   75.749   3.9902   80.080   3.1065 -4.331253 5.056896 
1 1 1   16   10    4 o  146.758   2.4156  215.828   7.0902  216.321   10.012  215.331   10.042  146.927   3.4072  146.589   3.4253 0.3379059 4.831292 
1 1 1   16   10    5 o   83.580   2.2431   69.971   3.7493   68.977   5.2638   70.996   5.3417   82.977   3.1718   84.183   3.1726 -1.205688 4.486210 
1 1 1   16   10    6 o  274.397   3.2546  755.795   17.859  740.547   25.175  771.243   25.339  271.604   4.6346  277.190   4.5707 -5.586487 6.509296 
1 1 1   16   10    7 o  162.836   2.5218  265.755   8.2113  264.841   11.499  266.706   11.729  162.553   3.5371  163.118   3.5953 -0.5650787 5.043546 
1 1 1   16   10    8 o  130.179   2.3433  169.750   6.0998  166.555   8.5206  173.109   8.7362  128.923   3.3045  131.434   3.3234 -2.510712 4.686686 
1 1 1   16   10    9 o  142.701   2.6707  203.852   7.4435  202.526   9.5349  205.921   11.910  142.151   3.3538  143.251   4.1572 -1.099945 5.341344 
1 1 1   16   10   10 o   64.336   2.3256   41.550   2.9877   42.928   4.1564   40.076   4.2977   65.447   3.1754   63.225   3.3987 2.222202 4.651280 
1 1 1   16   10   11 o  212.700   2.8287  454.232   12.032  459.517   16.931  448.840   17.100  213.959   3.9566  211.441   4.0438 2.518250 5.657480 
1 1 1   16   10   12 f  165.625   2.5179  275.010   8.3376  267.087   11.608  283.453   11.983  163.164   3.5572  168.087   3.5645 -4.923553 5.035872 
1 1 1   16   10   13 o   34.816   4.0217   13.281   2.3488   14.253   2.7629   10.748   4.4605   37.686   3.6658   31.946   7.1596 5.739595 8.043462 
1 1 1   16   10   14 f   28.707   4.1139   9.4030   2.1071   10.765   2.5243   6.2739   3.8264   32.743   3.8547   24.671   7.2691 8.071661 8.227892 
1 1 1   16   10   15 o   66.111   3.0162   44.331   3.9268   46.469   5.1969   41.488   5.9948   68.020   3.8202   64.202   4.6687 3.817955 6.032477 
1 1 1   16   10   16 f  264.208   4.5363  708.052   20.840  707.315   41.318  708.304   24.135  263.210   7.8490  265.207   4.5503 -1.997620 9.072568 
1 1 1   16   10   17 o  109.612   2.7977  120.728   6.1107  119.323   8.2719  122.417   9.0662  108.936   3.7967  110.288   4.1102 -1.351471 5.595422 
1 1 1   16   10   18 o   64.062   2.9069   40.992   3.6394   39.815   4.6446   42.863   5.8578   62.923   3.6907   65.200   4.4922 -2.276863 5.813867 
1 1 1   16   10   19 o  119.354   2.6254  141.137   6.0311  135.511   7.4973  151.455   10.153  116.129   3.2280  122.579   4.1413 -6.450920 5.250769 
1 1 1   16   10   20 o   72.446   2.3014   52.847   3.2987   53.257   4.3666   52.302   5.0343   72.804   2.9989   72.088   3.4918 0.7163315 4.602809 
1 1 1   16   10   21 o   46.685   2.4085   21.563   2.2273   19.255   2.9145   24.802   3.4533   43.741   3.3315   49.629   3.4791 -5.887321 4.817003 
1 1 1   16   10   22 o  118.015   2.2504  139.723   5.3033  132.051   7.2601  148.500   7.7653  114.556   3.1688  121.475   3.1963 -6.919205 4.500822 
1 1 1   16   10   23 o   97.748   2.5781   95.201   4.9942  105.563   7.7218   87.750   6.5481  102.228   3.7767   93.269   3.5103 8.959793 5.156179 
1 1 1   16   10   24 o   32.702   3.7050   11.365   2.2966   8.6617   3.3456   13.774   3.1583   28.534   6.0468   36.869   4.2831 -8.334661 7.410019 
1 1 1   16   10   25 o   62.024   2.6751   38.703   3.3062   41.286   4.9402   36.608   4.4495   63.872   3.8672   60.176   3.6971 3.696423 5.350144 
1 1 1   16   10   26 o   45.389   2.9697   20.796   2.6881   22.902   3.9726   19.017   3.6508   47.500   4.1817   43.278   4.2179 4.221691 5.939474 
1 1 1   16   10   27 o   20.903   4.0229   4.4585   1.9583   1.1423   2.8122   7.5806   2.7286   15.045   6.0655   26.761   5.2863 -11.71549 8.045837 
1 1 1   16   10   28 o   15.093   3.9701   1.1451   1.8341   3.5599   2.5024  -1.6581   2.6961   18.663   5.9542   11.523   5.2529 7.140950 7.940125 
1 1 1   16   10   29 f   17.458   4.2912   2.7544   1.8946   4.1043   2.7040   1.4525   2.6555   19.802   6.1703   15.114   5.9653 4.687702 8.582376 
1 1 1   16   10   30 o   35.751   3.3073   13.172   2.3546   12.648   3.4496   13.628   3.2218   35.031   4.9236   36.470   4.4171 -1.438225 6.614581 
1 1 1   16   10   31 o   46.687   5.9603   22.893   5.5653   22.893   5.5653  ?   ?    46.687   5.9603  ?   ?       ?      ? 
1 1 1   16   10   32 o   43.208   4.4714   19.240   3.8640   19.240   3.8640  ?   ?    43.208   4.4714  ?   ?       ?      ? 
1 1 1   16   10   33 o   22.413   4.8830   5.5949   2.3853   6.1982   2.9306   4.4108   4.1056   23.710   6.1348   21.117   7.5985 2.593485 9.765934 
1 1 1   16   10   34 f   71.502   4.0606   53.679   5.7427   43.827   7.7009   66.022   8.6192   63.995   6.0168   79.008   5.4546 -15.01347 8.121265 
1 1 1   16   10   35 o   19.484   5.2715   3.4719   2.8666   4.3315   3.5337   1.8175   4.9024   20.294   7.0741   18.673   7.8174 1.620064 10.54297 
1 1 1   16   10   36 o   20.634   5.3047   2.5363   3.6167   8.5352   4.6696  -6.4580   5.7178   26.880   8.0558   14.389   6.9039 12.49153 10.60941 
1 1 1   16   10   37 o   16.975   4.8498   1.6471   2.2489   0.9560   2.5928   3.7461   4.5188   13.917   5.7465   20.033   7.8141 -6.115351 9.699584 
1 1 1   16   10   38 o   14.433   4.5061  -0.6042   2.1459  -1.3331   2.4381   1.9017   4.5208   10.884   4.9728   17.982   7.5161 -7.097936 9.012248 
1 1 1   16   10   39 o   18.707   5.3074   2.9357   3.0928   4.2577   3.9980   0.9655   4.8807   20.033   7.4603   17.381   7.5509 2.652357 10.61472 
1 1 1   16   10   40 o   17.627   5.1621   2.1841   2.9212   1.6853   3.7624   2.9410   4.6353   16.458   6.8665   18.796   7.7097 -2.338329 10.32418 
1 1 1   16   10   41 o   29.401   7.2753   10.601   4.2603   10.601   4.2603  ?   ?    29.401   7.2753  ?   ?       ?      ? 
1 1 1   16   10   42 o   13.757   6.0944  -0.0702   3.3334  -0.0702   3.3334  ?   ?    13.757   6.0944  ?   ?       ?      ? 
1 1 1   16   10   43 o   15.613   4.6486   1.5379   2.5003   2.3779   3.3727   0.5130   3.7256   16.399   6.6295   14.827   6.5183 1.571748 9.297253 
1 1 1   16   10   44 o   18.264   5.0423   3.8009   2.6806   4.3548   3.6149   3.1243   3.9956   18.953   7.0867   17.574   7.1748 1.379236 10.08458 
1 1 1   16   10   45 f   34.712   6.5752   15.340   4.3684   28.234   8.4069   10.570   5.1128   42.554   10.030   26.869   8.5047 15.68459 13.15043 
1 1 1   16   11    0 o  118.556   2.8752  141.257   9.6166  141.257   9.6166  141.257   9.6166  118.556   4.0662  118.556   4.0662 -0.000000 0.000000 
1 1 1   16   11    1 o  112.698   2.5935  127.071   5.7212  126.138   7.3573  128.499   9.0994  112.203   3.2786  113.193   4.0194 -0.9900055 5.186985 
1 1 1   16   11    2 o  154.396   2.4403  238.876   7.5344  233.586   10.611  244.255   10.700  152.670   3.4750  156.122   3.4269 -3.452148 4.880538 
1 1 1   16   11    3 o  106.932   2.7791  114.675   5.9426  113.757   8.4524  115.572   8.3568  106.506   3.9680  107.358   3.8920 -0.8520737 5.558161 
1 1 1   16   11    4 o  299.788   3.8905  905.570   22.844  894.143   36.042  913.243   29.533  298.034   6.0467  301.543   4.8970 -3.509033 7.780954 
1 1 1   16   11    5 o  220.615   2.8594  488.151   12.613  473.899   17.761  502.653   17.916  217.359   4.0855  223.870   4.0015 -6.511032 5.718709 
1 1 1   16   11    6 o  168.495   2.5563  284.670   8.6125  290.148   12.135  279.112   12.225  170.134   3.5664  166.856   3.6633 3.277786 5.112630 
1 1 1   16   11    7 o   50.289   2.4770   25.451   2.4806   26.829   3.4165   23.914   3.6075   51.741   3.3015   48.837   3.6934 2.904148 4.953926 
1 1 1   16   11    8 o  155.064   2.4553  241.024   7.6126  233.600   10.703  248.626   10.830  152.643   3.5058  157.484   3.4384 -4.840744 4.910553 
1 1 1   16   11    9 o  168.801   2.8506  286.830   9.3677  289.719   11.982  282.290   15.024  169.971   3.5248  167.632   4.4811 2.338867 5.701281 
1 1 1   16   11   10 o  199.137   3.0770  397.551   11.982  394.391   15.379  402.432   19.115  198.226   3.8791  200.047   4.7775 -1.820251 6.154012 
1 1 1   16   11   11 o  190.541   2.6738  364.387   10.188  363.871   14.303  364.919   14.517  190.408   3.7558  190.673   3.8068 -0.2645416 5.347638 
1 1 1   16   11   12 o   96.245   2.7022   93.232   4.8876   93.703   5.9755   92.280   8.4958   96.678   3.0904   95.813   4.4335 0.8645630 5.404341 
1 1 1   16   11   13 o   61.513   2.7947   37.303   3.2792   35.775   4.0296   40.299   5.6425   59.718   3.3738   63.308   4.4564 -3.589684 5.589476 
1 1 1   16   11   14 o   70.157   2.7427   48.799   3.6095   47.637   4.3748   51.279   6.3884   68.917   3.1740   71.398   4.4739 -2.480942 5.485381 
1 1 1   16   11   15 o   88.212   3.1591   76.967   5.0044   81.445   9.5802   75.287   5.8687   89.822   5.3329   86.603   3.3883 3.219475 6.318231 
1 1 1   16   11   16 o   94.407   3.2014   88.883   5.3937   91.876   10.371   87.773   6.3150   95.326   5.4396   93.488   3.3774 1.837677 6.402801 
1 1 1   16   11   17 o   78.441   2.7663   62.189   4.2877   63.864   5.6869   59.982   6.5270   79.711   3.5672   77.170   4.2290 2.540665 5.532557 
1 1 1   16   11   18 o   86.214   2.8384   74.936   4.8213   75.290   6.3074   74.438   7.4777   86.514   3.6453   85.915   4.3518 0.5987396 5.676843 
1 1 1   16   11   19 o   93.022   2.2748   86.852   4.2165   85.464   5.7015   88.527   6.2641   92.222   3.0912   93.823   3.3383 -1.600388 4.549662 
1 1 1   16   11   20 o   46.394   2.7512   22.108   2.4673   23.480   3.1703   19.999   3.9292   48.311   3.2811   44.478   4.4171 3.832943 5.502414 
1 1 1   16   11   21 o   94.070   2.2226   88.838   4.1757   85.800   5.7244   92.292   6.1046   92.363   3.0989   95.777   3.1869 -3.414909 4.445158 
1 1 1   16   11   22 o  104.741   2.2078  110.227   4.6199  106.251   6.3542  114.686   6.7290  102.748   3.0922  106.735   3.1522 -3.987061 4.415644 
1 1 1   16   11   23 o   26.485   4.0889   7.4313   2.1038   7.9354   3.0693   6.9845   2.8892   27.340   5.7903   25.630   5.7749 1.710060 8.177836 
1 1 1   16   11   24 o   63.292   2.6923   40.399   3.3923   41.489   5.0750   39.519   4.5608   64.033   3.9628   62.551   3.6457 1.481770 5.384664 
1 1 1   16   11   25 o   16.405   4.2294   1.9571   1.9458   3.8050   2.6680  -0.1429   2.8441   19.317   6.1465   13.493   5.8113 5.824971 8.458793 
1 1 1   16   11   26 o   86.113   2.6158   74.880   4.4703   76.350   6.7828   73.752   5.9440   86.799   3.9072   85.426   3.4790 1.372375 5.231596 
1 1 1   16   11   27 o   83.837   2.6274   71.487   4.3721   68.569   6.5188   73.872   5.8944   82.201   3.9652   85.472   3.4481 -3.271439 5.254710 
1 1 1   16   11   28 o   37.551   3.7158   14.194   2.7433   12.869   3.5117   16.269   4.3942   35.412   4.9584   39.690   5.5357 -4.278557 7.431630 
1 1 1   16   11   29 o   15.873   4.1576   2.0655   1.7803   2.7952   2.4641   1.2687   2.5749   17.074   5.9115   14.672   5.8476 2.401958 8.315116 
1 1 1   16   11   30 o   28.724   4.3825   7.4565   2.5446   3.4493   3.1136   15.515   4.4155   18.898   6.6353   38.550   5.7271 -19.65180 8.765056 
1 1 1   16   11   31 o   22.355   6.1365   2.9318   3.2741   1.7045   3.6573   7.8863   7.3480   17.129   6.9123   27.581   10.141 -10.45156 12.27310 
1 1 1   16   11   32 o   79.145   2.8323   64.303   4.4832   64.048   6.3309   64.561   6.3496   78.986   4.0076   79.304   4.0033 -0.3178101 5.664571 
1 1 1   16   11   33 o   15.186   6.8550   0.0000   0.0000  ?   ?   -1.5704   4.4183  ?   ?    15.186   6.8550      ?      ? 
1 1 1   16   11   34 o   30.125   5.8987   9.7184   3.5869   7.0350   4.4033   15.011   6.1839   24.829   7.8960   35.420   8.7655 -10.59083 11.79749 
1 1 1   16   11   35 f   20.432   5.1776   4.2305   2.4739   4.2579   2.8650   4.1501   4.9055   19.777   6.3771   21.087   8.1587 -1.309504 10.35526 
1 1 1   16   11   36 o   38.442   4.7162   15.874   3.3116   14.709   3.9864   18.471   5.9486   37.102   5.3722   39.783   7.7530 -2.680836 9.432341 
1 1 1   16   11   37 o   41.776   4.6158   17.735   3.5159   15.497   4.1014   23.940   6.8285   37.914   5.4089   45.638   7.4811 -7.724930 9.231594 
1 1 1   16   11   38 o   34.058   5.1530   14.389   3.2216   15.775   3.8769   11.297   5.7912   38.349   5.0547   29.767   8.9814 8.582809 10.30607 
1 1 1   16   11   39 o   14.491   4.6456  -1.5337   2.9611  -3.3751   4.0934   0.4877   4.2887   12.881   6.0672   16.102   7.0367 -3.221426 9.291193 
1 1 1   16   11   40 o   16.846   5.0308   0.9006   3.0386  -1.7870   4.1652   3.9583   4.4427   13.977   6.4334   19.715   7.7361 -5.737760 10.06164 
1 1 1   16   11   41 o   23.953   7.8927   7.2230   4.3829   7.2230   4.3829  ?   ?    23.953   7.8927  ?   ?       ?      ? 
1 1 1   16   11   42 o   21.631   7.7528   5.9060   4.2703   5.9060   4.2703  ?   ?    21.631   7.7528  ?   ?       ?      ? 
1 1 1   16   11   43 o   19.302   4.5267   1.8465   2.8047   9.5840   4.0286  -5.4314   3.9071   27.435   7.2369   11.168   5.4399 16.26653 9.053465 
1 1 1   16   11   44 o   29.454   5.4792   11.900   3.2927   13.313   4.6683   10.501   4.6450   31.577   7.4945   27.331   7.9950 4.246738 10.95844 
1 1 1   16   11   45 o   17.675   5.6527   1.4438   3.1681   5.0676   8.1530   0.7993   3.4384   20.939   9.3879   14.411   6.2992 6.527715 11.30538 
1 1 1   16   12    0 o   83.460   2.8774   70.256   6.7580   70.256   6.7580   70.256   6.7580   83.460   4.0693   83.460   4.0693 -0.000000 0.000000 
1 1 1   16   12    1 o  146.712   2.7339  215.152   7.8560  212.495   10.103  219.215   12.494  145.610   3.4691  147.815   4.2264 -2.205109 5.467833 
1 1 1   16   12    2 o   69.850   2.3435   48.862   3.2730   47.662   4.5632   50.134   4.6970   68.967   3.3083   70.733   3.3202 -1.765556 4.687078 
1 1 1   16   12    3 f  140.308   2.6706  197.046   7.3561  195.597   9.5161  199.198   11.595  139.703   3.4058  140.913   4.1144 -1.209229 5.341183 
1 1 1   16   12    4 o  115.010   2.5517  131.890   5.7773  136.572   9.0747  128.699   7.4917  116.694   3.8883  113.326   3.3054 3.367416 5.103321 
1 1 1   16   12    5 o  110.843   2.3148  123.225   5.1268  128.612   7.2233  117.757   7.2778  113.292   3.1879  108.394   3.3571 4.898163 4.629580 
1 1 1   16   12    6 o  109.310   2.2930  119.685   5.0115  116.268   6.9971  123.284   7.1811  107.708   3.2482  110.911   3.2373 -3.202782 4.585943 
1 1 1   16   12    7 o   15.978   3.9620   2.2780   1.5829   2.8759   2.0345   1.3610   2.5195   17.012   5.3625   14.945   5.8336 2.067545 7.923900 
1 1 1   16   12    8 o   61.180   2.3841   37.498   2.9132   36.910   4.0042   38.158   4.2463   60.675   3.2997   61.685   3.4420 -1.009975 4.768153 
1 1 1   16   12    9 o   43.569   3.0405   18.852   2.5127   18.398   3.0793   19.758   4.3467   42.823   3.5954   44.316   4.9043 -1.492947 6.081003 
1 1 1   16   12   10 o   97.795   3.4930   96.568   5.5282   96.799   6.2110   95.690   12.128   98.259   3.1605   97.330   6.2301 0.9282684 6.985932 
1 1 1   16   12   11 o   53.759   2.9271   30.338   2.9373   33.296   3.6686   25.055   4.9027   57.624   3.1832   49.894   4.9131 7.730141 5.854176 
1 1 1   16   12   12 o  106.455   2.5743  113.594   5.2992  113.158   6.6837  114.332   8.6958  106.229   3.1459  106.680   4.0756 -0.4503403 5.148516 
1 1 1   16   12   13 o   73.275   2.7474   54.774   3.7947   56.576   4.6884   51.352   6.4616   75.108   3.1211   71.442   4.5223 3.665779 5.494724 
1 1 1   16   12   14 o  144.847   2.7169  210.317   7.7804  214.230   11.992  207.471   10.225  145.957   4.1079  143.736   3.5568 2.220459 5.433743 
1 1 1   16   12   15 o  149.623   3.4608  226.551   9.0816  224.415   17.751  227.308   10.570  148.824   5.9637  150.422   3.5133 -1.598648 6.921660 
1 1 1   16   12   16 o   24.688   5.4598   6.3268   2.9912   4.5416   5.0576   7.2872   3.7095   23.103   8.4216   26.272   6.9510 -3.168873 10.91969 
1 1 1   16   12   17 o   67.129   2.8917   45.412   3.8139   45.497   4.9542   45.288   5.9755   67.252   3.6833   67.006   4.4589 0.2459793 5.783455 
1 1 1   16   12   18 o   36.431   2.9701   13.661   2.0660   14.397   2.6052   12.413   3.3912   37.832   3.4432   35.030   4.8404 2.802044 5.940122 
1 1 1   16   12   19 o  123.947   2.3165  154.037   5.7309  146.998   7.8072  162.262   8.4391  120.896   3.2289  126.997   3.3225 -6.100700 4.633036 
1 1 1   16   12   20 o  113.311   2.2736  128.734   5.1432  121.516   7.0256  137.069   7.5498  109.904   3.1962  116.718   3.2342 -6.813591 4.547110 
1 1 1   16   12   21 o  133.691   2.3111  179.841   6.1760  176.558   8.5622  183.402   8.9170  132.430   3.2327  134.952   3.3038 -2.522003 4.622281 
1 1 1   16   12   22 o   52.337   2.7524   28.234   2.8214   23.967   4.2243   31.671   3.7909   48.628   4.3435   56.047   3.3819 -7.419296 5.504804 
1 1 1   16   12   23 o   81.934   2.5742   67.875   4.1795   67.071   6.3341   68.496   5.5623   81.448   3.8884   82.420   3.3743 -0.9718323 5.148377 
1 1 1   16   12   24 o   47.064   2.8930   22.333   2.7158   24.206   4.0224   20.765   3.6815   48.864   4.1160   45.265   4.0666 3.599522 5.786060 
1 1 1   16   12   25 o   37.719   3.2450   14.591   2.4290   12.963   3.5095   16.088   3.3653   35.634   4.9244   39.805   4.2273 -4.170502 6.489938 
1 1 1   16   12   26 o  111.552   2.6528  125.731   5.8634  128.214   8.9588  123.871   7.7552  112.423   3.9844  110.681   3.5034 1.741570 5.305590 
1 1 1   16   12   27 o   49.140   2.9802   24.903   2.8858   21.869   4.2853   27.420   3.9037   46.276   4.6301   52.003   3.7533 -5.727478 5.960353 
1 1 1   16   12   28 o   27.091   3.9918   7.8768   2.0932   7.2956   2.9550   8.4620   2.9656   26.015   5.8255   28.167   5.4592 -2.152258 7.983662 
1 1 1   16   12   29 o   65.491   2.7590   43.692   3.6021   43.939   5.3173   43.483   4.8969   65.614   4.0519   65.369   3.7456 0.2450256 5.517974 
1 1 1   16   12   30 o   45.240   5.2329   21.019   4.5411   18.615   5.5626   25.822   7.8631   41.860   6.6442   48.620   8.0862 -6.760151 10.46576 
1 1 1   16   12   31 o   57.591   4.5167   34.300   4.3105   33.603   4.8736   36.804   9.2378   57.199   4.2602   57.984   7.9658 -0.7844810 9.033485 
1 1 1   16   12   32 o   38.218   3.4864   15.196   2.6629   14.910   3.6833   15.509   3.8544   37.862   4.8641   38.575   4.9960 -0.7133217 6.972772 
1 1 1   16   12   33 o   17.762   6.8552   0.0000   0.0000  ?   ?    2.5665   3.4588  ?   ?    17.762   6.8552      ?      ? 
1 1 1   16   12   34 o   55.224   4.3007   32.943   4.7270   29.153   6.6220   36.881   6.7497   51.767   6.3960   58.680   5.7512 -6.913395 8.601464 
1 1 1   16   12   35 o   34.399   4.3558   12.550   2.6898   11.811   3.1994   14.332   4.9679   33.506   4.7743   35.292   7.2869 -1.785500 8.711603 
1 1 1   16   12   36 o   33.251   5.0061   12.300   3.1248   10.849   3.8770   14.992   5.2788   30.854   6.4879   35.649   7.6258 -4.795383 10.01226 
1 1 1   16   12   37 o   14.449   4.5643  -0.9995   2.4459  -1.8966   2.9015   1.2038   4.5470   11.538   5.3332   17.361   7.4086 -5.823581 9.128521 
1 1 1   16   12   38 o   46.794   4.2406   23.824   3.7524   22.940   4.5909   25.605   6.5128   46.222   4.9662   47.365   6.8751 -1.143444 8.481147 
1 1 1   16   12   39 o   21.192   5.7048   4.9500   3.3495   5.1747   4.5894   4.6939   4.8997   21.409   7.9889   20.975   8.1460 0.4337482 11.40963 
1 1 1   16   12   40 o   22.212   5.7939   5.8665   3.4254   6.6108   4.6784   5.0066   5.0290   23.156   8.1332   21.268   8.2541 1.887857 11.58789 
1 1 1   16   12   41 o   20.627   7.6674   4.9481   4.2193   4.9481   4.2193  ?   ?    20.627   7.6674  ?   ?       ?      ? 
1 1 1   16   12   42 o   18.416   6.9164   3.8344   3.4509   3.8344   3.4509  ?   ?    18.416   6.9164  ?   ?       ?      ? 
1 1 1   16   12   43 o   22.471   5.5570   6.5966   3.1579   4.7543   4.5231   8.3486   4.4110   20.028   7.8166   24.914   7.9008 -4.885920 11.11406 
1 1 1   16   12   44 o   22.517   5.4784   6.8193   3.0638   9.1590   4.4805   4.7642   4.1991   25.515   7.9411   19.519   7.5492 5.996365 10.95676 
1 1 1   16   12   45 o   24.191   6.3793   8.9517   3.8333   9.3479   8.9483   8.8627   4.2423   23.268   10.166   25.115   7.7092 -1.846674 12.75869 
1 1 1   16   13    0 f  157.886   3.0736  250.329   13.703  250.329   13.703  250.329   13.703  157.886   4.3467  157.886   4.3467 -0.000000 0.000000 
1 1 1   16   13    1 o   99.691   2.6126  100.790   5.0584   94.700   8.0584  104.751   6.4982   97.142   4.1478  102.241   3.1779 -5.099617 5.225218 
1 1 1   16   13    2 o  157.077   2.5086  247.370   7.8808  245.865   11.099  248.902   11.192  156.595   3.5439  157.558   3.5516 -0.9632568 5.017264 
1 1 1   16   13    3 o  158.097   2.5187  250.646   7.9633  253.465   11.236  247.801   11.288  158.993   3.5334  157.200   3.5903 1.793304 5.037416 
1 1 1   16   13    4 o  117.404   2.8195  138.324   6.6201  139.614   9.3655  137.037   9.3590  117.952   3.9700  116.855   4.0045 1.096962 5.638929 
1 1 1   16   13    5 o  168.143   2.5460  283.563   8.5596  274.919   12.054  292.355   12.156  165.553   3.6406  170.733   3.5601 -5.180634 5.092007 
1 1 1   16   13    6 o   31.275   3.1765   9.8390   1.9841   10.057   2.7531   9.6039   2.8620   31.639   4.3507   30.910   4.6296 0.7295055 6.353079 
1 1 1   16   13    7 o  222.226   2.8743  496.083   12.770  508.740   17.988  483.222   18.132  225.101   3.9954  219.352   4.1331 5.748978 5.748566 
1 1 1   16   13    8 o   71.442   2.3478   51.387   3.3410   54.495   4.6194   47.978   4.8378   73.727   3.1328   69.157   3.4977 4.569847 4.695548 
1 1 1   16   13    9 o   87.115   2.5173   75.408   4.2657   73.101   5.3966   79.252   6.9642   85.386   3.1601   88.843   3.9194 -3.457130 5.034658 
1 1 1   16   13   10 o  115.367   3.2645  129.247   6.3758  125.392   7.2353  142.639   13.487  111.820   3.2353  118.914   5.6710 -7.093636 6.528965 
1 1 1   16   13   11 o  136.741   3.5637  190.541   8.1677  192.443   9.3191  184.239   16.963  138.502   3.3643  134.981   6.2835 3.520416 7.127477 
1 1 1   16   13   12 o  109.622   2.6155  120.454   5.5233  119.868   6.9276  121.476   9.1508  109.317   3.1686  109.926   4.1622 -0.6090240 5.231078 
1 1 1   16   13   13 o  104.043   2.5337  108.809   5.2172  108.101   7.9606  109.342   6.9075  103.713   3.8378  104.373   3.3090 -0.6601410 5.067369 
1 1 1   16   13   14 o   78.511   2.4980   61.695   3.9093   64.653   5.8179   59.260   5.2786   80.210   3.6267   76.811   3.4361 3.398842 4.995913 
1 1 1   16   13   15 o   97.229   3.1417   92.896   5.4628  100.635   10.584   90.086   6.3781   99.758   5.3048   94.700   3.3675 5.058502 6.283373 
1 1 1   16   13   16 o   50.184   3.8837   25.254   3.8272   26.856   6.0920   24.209   4.9190   51.434   5.9222   48.935   5.0261 2.498352 7.767471 
1 1 1   16   13   17 o   18.559   4.3452   3.0898   1.6280   2.9019   1.8343   3.7874   3.5334   16.844   5.0492   20.275   7.0732 -3.430990 8.690474 
1 1 1   16   13   18 o   74.371   2.2874   55.080   3.3689   51.994   4.4150   59.381   5.2121   71.923   3.0693   76.820   3.3925 -4.896461 4.574846 
1 1 1   16   13   19 o  109.666   2.3158  121.322   5.0523  124.283   6.8510  117.792   7.4804  111.176   3.0812  108.157   3.4581 3.019104 4.631652 
1 1 1   16   13   20 o   40.940   3.0965   17.172   2.5030   14.708   3.6445   19.371   3.4435   38.078   4.7855   43.801   3.9309 -5.722786 6.192939 
1 1 1   16   13   21 o   64.966   2.6978   42.416   3.4759   44.314   5.3160   40.998   4.5940   66.193   4.0155   63.738   3.6038 2.455189 5.395503 
1 1 1   16   13   22 o   66.761   2.6376   45.441   3.4724   42.117   5.2560   48.015   4.6256   64.510   4.0738   69.012   3.3513 -4.501778 5.275114 
1 1 1   16   13   23 o  123.871   2.6804  155.781   6.5420  151.366   10.080  158.993   8.5990  122.223   4.1238  125.519   3.4254 -3.296509 5.360826 
1 1 1   16   13   24 o   44.874   2.9462   20.423   2.6401   18.921   3.6866   22.005   3.7826   43.164   4.2705   46.583   4.0600 -3.419758 5.892450 
1 1 1   16   13   25 o   71.536   2.7339   51.999   3.8913   50.223   5.7440   53.505   5.2903   70.350   4.0824   72.722   3.6373 -2.371437 5.467759 
1 1 1   16   13   26 o   71.172   2.6959   51.232   3.8189   52.553   5.7180   50.169   5.1310   71.956   3.9733   70.387   3.6449 1.568817 5.391829 
1 1 1   16   13   27 o   62.737   3.1133   40.175   3.8455   40.119   5.0175   40.255   5.9869   62.798   3.9949   62.675   4.7761 0.1229858 6.226620 
1 1 1   16   13   28 f   30.123   3.9443   9.6660   2.2816   9.9676   3.3866   9.4152   3.0875   30.508   5.7606   29.738   5.3894 0.7701569 7.888541 
1 1 1   16   13   29 o   28.721   4.6251   8.6986   2.5805   6.8186   3.3368   11.496   4.0705   24.940   6.5898   32.502   6.4917 -7.561983 9.250262 
1 1 1   16   13   30 o   75.980   4.4293   58.843   6.5110   53.137   8.0864   69.362   10.979   71.286   5.6718   80.675   6.8047 -9.388893 8.858511 
1 1 1   16   13   31 o   31.165   3.5569   10.354   2.1391   11.500   2.9384   9.0630   3.1201   33.384   4.4009   28.946   5.5890 4.438158 7.113703 
1 1 1   16   13   32 o   47.633   3.3469   23.577   3.1757   23.734   4.3138   23.391   4.6921   47.890   4.5039   47.377   4.9519 0.5136528 6.693759 
1 1 1   16   13   33 o   15.821   6.6979   0.0000   0.0000  ?   ?    0.7557   3.6658  ?   ?    15.821   6.6979      ?      ? 
1 1 1   16   13   34 o   44.048   3.4622   20.208   3.0309   17.587   4.0575   23.515   4.5589   40.821   4.9698   47.275   4.8216 -6.454144 6.924416 
1 1 1   16   13   35 o   13.029   4.1522  -1.1924   2.2805  -1.5619   3.0405  -0.7173   3.4479   12.214   5.5709   13.845   6.1586 -1.630509 8.304431 
1 1 1   16   13   36 o   57.465   3.6989   33.095   4.1073   25.148   5.1186   47.464   6.8829   48.372   5.2909   66.559   5.1705 -18.18690 7.397857 
1 1 1   16   13   37 f   51.696   3.9317   28.963   3.9261   28.833   4.9622   29.182   6.4199   52.083   4.7637   51.309   6.2562 0.7744217 7.863385 
1 1 1   16   13   38 o   14.352   4.4398   0.0827   2.3838  -0.2054   3.1046   0.4965   3.7210   13.448   5.9294   15.256   6.6098 -1.807599 8.879604 
1 1 1   16   13   39 o   27.695   5.6818   9.6837   3.3603   11.481   4.8621   8.0405   4.6494   30.174   7.9463   25.216   8.1232 4.958193 11.36357 
1 1 1   16   13   40 o   20.010   7.7615   4.2342   4.4452   4.2342   4.4452  ?   ?    20.010   7.7615  ?   ?       ?      ? 
1 1 1   16   13   41 o   16.086   6.9369   1.2193   4.0622   1.2193   4.0622  ?   ?    16.086   6.9369  ?   ?       ?      ? 
1 1 1   16   13   42 o   22.642   7.8202   6.6978   4.3100   6.6978   4.3100  ?   ?    22.642   7.8202  ?   ?       ?      ? 
1 1 1   16   13   43 o   23.717   5.3569   7.5138   3.0841   10.794   4.3570   4.2195   4.3662   28.386   7.5439   19.049   7.6075 9.337034 10.71374 
1 1 1   16   13   44 o   25.083   5.4893   8.7332   3.0831   7.2572   4.4023   10.154   4.3193   22.850   7.9025   27.317   7.6210 -4.466482 10.97853 
1 1 1   16   13   45 o   14.566   4.9985  -1.5836   2.9420  -1.2883   8.3732  -1.6252   3.1423   17.494   8.3844   11.637   5.4445 5.856969 9.997041 
1 1 1   16   14    0 f   18.210   6.1008   4.9175   3.5398   4.9175   3.5398   4.9175   3.5398   18.210   8.6278   18.210   8.6278 -0.000000 0.000000 
1 1 1   16   14    1 o  151.640   2.7788  230.748   8.2531  231.083   13.071  230.526   10.643  151.675   4.3089  151.606   3.5101 0.6919861E-01 5.557624 
1 1 1   16   14    2 o  115.079   2.3162  132.770   5.3306  132.171   7.4863  133.387   7.5921  114.817   3.2601  115.341   3.2912 -0.5241394 4.632492 
1 1 1   16   14    3 o  152.296   2.4602  232.611   7.4932  229.829   10.537  235.458   10.658  151.374   3.4803  153.217   3.4782 -1.843094 4.920391 
1 1 1   16   14    4 o  153.829   2.7663  237.316   8.3473  236.367   10.790  238.732   13.174  153.503   3.5145  154.155   4.2729 -0.6518860 5.532588 
1 1 1   16   14    5 o  126.873   2.8748  161.668   7.2935  165.117   10.317  158.222   10.312  128.232   4.0228  125.515   4.1080 2.717216 5.749638 
1 1 1   16   14    6 o  119.223   2.3102  142.522   5.5074  138.308   7.7466  146.829   7.8313  117.438   3.2981  121.008   3.2359 -3.569801 4.620459 
1 1 1   16   14    7 f  184.109   2.9993  341.622   10.763  345.351   13.798  335.826   17.199  185.497   3.7192  182.721   4.7065 2.776352 5.998637 
1 1 1   16   14    8 o  204.688   3.0823  420.131   12.341  416.409   15.846  425.868   19.675  203.645   3.8907  205.731   4.7817 -2.086197 6.164542 
1 1 1   16   14    9 o   49.149   2.9928   24.415   2.7927   24.725   3.4572   23.832   4.7378   49.640   3.4823   48.658   4.8685 0.9824448 5.985662 
1 1 1   16   14   10 o  202.166   3.0887  410.429   12.198  408.339   15.639  413.677   19.493  201.629   3.8783  202.703   4.8082 -1.073898 6.177363 
1 1 1   16   14   11 o  198.514   3.1138  397.549   12.052  401.265   15.454  391.780   19.253  199.841   3.8665  197.188   4.8819 2.653336 6.227590 
1 1 1   16   14   12 o  157.850   3.0085  250.297   9.4875  235.273   13.129  266.716   13.725  152.892   4.2937  162.807   4.2151 -9.915558 6.016901 
1 1 1   16   14   13 o   88.896   2.4863   80.008   4.3633   75.137   6.6103   83.769   5.8085   86.442   3.8236   91.350   3.1792 -4.908005 4.972666 
1 1 1   16   14   14 o   60.457   2.5993   36.567   3.1346   39.361   4.6437   34.228   4.2486   62.565   3.7111   58.349   3.6406 4.215691 5.198680 
1 1 1   16   14   15 o   44.282   3.1780   19.129   2.7351   17.219   3.4186   22.527   4.5593   41.342   4.1346   47.223   4.8274 -5.881073 6.356005 
1 1 1   16   14   16 o  172.819   3.1866  301.942   11.002  314.228   15.449  289.298   15.672  176.437   4.3782  169.200   4.6313 7.237427 6.373141 
1 1 1   16   14   17 o   87.366   2.3195   76.417   4.0246   73.930   5.3461   79.670   6.1142   85.757   3.1170   88.974   3.4359 -3.216919 4.639097 
1 1 1   16   14   18 o   58.938   2.4205   34.992   2.8070   35.084   3.6589   34.860   4.3760   59.068   3.0972   58.807   3.7206 0.2605476 4.841058 
1 1 1   16   14   19 o   48.046   2.4997   22.858   2.3685   21.000   3.0584   25.642   3.7438   45.667   3.3486   50.424   3.7123 -4.756580 4.999420 
1 1 1   16   14   20 o  102.414   2.2424  105.340   4.5848  101.240   6.2581  110.089   6.7359  100.281   3.1203  104.548   3.2214 -4.267670 4.484867 
1 1 1   16   14   21 o   42.718   3.0189   18.444   2.5748   19.239   3.7787   17.755   3.5179   43.566   4.3367   41.870   4.2010 1.696087 6.037858 
1 1 1   16   14   22 o   62.479   2.7421   39.690   3.3999   37.510   5.0487   41.500   4.5992   60.850   4.1484   64.109   3.5870 -3.259007 5.484197 
1 1 1   16   14   23 o   28.386   3.9902   8.7422   2.1992   5.7475   3.1928   11.446   3.0337   23.227   6.5758   33.545   4.5219 -10.31776 7.980490 
1 1 1   16   14   24 o   54.676   2.7268   30.376   2.9702   28.963   4.3324   31.630   4.0798   53.435   4.0539   55.917   3.6481 -2.481754 5.453676 
1 1 1   16   14   25 o   74.182   2.7088   56.378   3.9633   51.370   5.9569   60.356   5.3087   71.097   4.1893   77.268   3.4353 -6.171257 5.417677 
1 1 1   16   14   26 o   89.598   2.6374   81.909   4.6623   78.138   7.1095   84.755   6.1757   87.664   4.0550   91.533   3.3735 -3.869354 5.274782 
1 1 1   16   14   27 o   41.550   3.2041   17.714   2.6576   16.574   3.7725   18.837   3.7443   40.184   4.6941   42.916   4.3624 -2.731647 6.408186 
1 1 1   16   14   28 o   25.222   4.3757   7.0177   2.2000   5.8248   3.2812   7.9918   2.9652   23.180   6.7000   27.264   5.6299 -4.083792 8.751324 
1 1 1   16   14   29 o   19.804   6.1318  -0.8435   3.4041  -1.9284   3.7006   5.1248   8.6796   13.585   6.1827   26.023   10.591 -12.43826 12.26369 
1 1 1   16   14   30 o   39.016   5.7492   17.772   3.5654   18.325   3.9838   15.545   7.9924   42.102   4.7310   35.929   10.480 6.173267 11.49834 
1 1 1   16   14   31 o   47.061   3.0737   22.579   2.8754   25.931   4.3481   19.974   3.8333   50.130   4.3368   43.991   4.3569 6.138947 6.147429 
1 1 1   16   14   32 o   77.401   3.7257   63.914   5.5018   59.664   9.0721   66.386   6.9195   74.710   6.0716   80.092   4.3197 -5.382401 7.451437 
1 1 1   16   14   33 o   29.268   7.0497   0.0000   0.0000  ?   ?    9.8063   4.0835  ?   ?    29.268   7.0497      ?      ? 
1 1 1   16   14   34 o   37.190   4.1184   15.556   2.8595   19.629   3.9427   11.037   4.1534   43.291   4.5537   31.089   6.8636 12.20212 8.236806 
1 1 1   16   14   35 o   52.414   3.2177   28.686   3.3563   25.115   4.5490   32.952   4.9723   48.797   4.6611   56.030   4.4371 -7.233356 6.435376 
1 1 1   16   14   36 o   21.562   5.0528   5.2783   2.6859   7.0513   3.4908   2.7052   4.2052   24.623   6.8452   18.501   7.4343 6.122059 10.10569 
1 1 1   16   14   37 o   30.400   4.7495   9.8335   2.9787   5.0174   3.8067   17.438   4.7835   21.102   7.3436   39.697   6.0251 -18.59457 9.498962 
1 1 1   16   14   38 o   47.318   4.0322   23.327   3.7009   18.652   4.6114   31.787   6.2037   41.123   5.6068   53.513   5.7965 -12.38948 8.064473 
1 1 1   16   14   39 o   20.432   5.1371   4.4171   2.6855   2.5825   3.5428   6.8951   4.1174   17.226   6.8613   23.638   7.6473 -6.411951 10.27412 
1 1 1   16   14   40 o   15.613   6.4658   1.6017   3.2980   1.6017   3.2980  ?   ?    15.613   6.4658  ?   ?       ?      ? 
1 1 1   16   14   41 o   18.723   5.0119   3.6404   2.7666   0.8658   4.0747   6.0135   3.7684   15.653   6.8494   21.793   7.3185 -6.140012 10.02374 
1 1 1   16   14   42 o   18.971   5.0135   3.3985   2.8516   7.0316   4.0245  -0.2645   4.0411   23.306   7.5626   14.636   6.5839 8.670284 10.02703 
1 1 1   16   14   43 o   17.649   5.3406   2.5998   3.4246   4.2007   4.7086   0.8018   4.9899   19.038   7.7832   16.260   7.3151 2.778631 10.68126 
1 1 1   16   14   44 o   20.336   7.9755   0.0000   0.0000  ?   ?    5.4093   4.7206  ?   ?    20.336   7.9755      ?      ? 
1 1 1   16   15    0 o   32.342   3.5040   11.004   3.0418   11.004   3.0418   11.004   3.0418   32.342   4.9554   32.342   4.9554 -0.000000 0.000000 
1 1 1   16   15    1 o  275.159   3.7517  769.645   20.127  729.746   31.805  796.294   25.993  268.914   5.9136  281.404   4.6184 -12.49088 7.503381 
1 1 1   16   15    2 o  185.243   3.0022  345.548   10.887  340.915   17.200  348.645   14.063  184.113   4.6710  186.373   3.7728 -2.259903 6.004361 
1 1 1   16   15    3 o  129.441   2.3689  168.032   6.1267  158.182   8.5953  178.206   8.7354  125.577   3.4223  133.305   3.2765 -7.728539 4.737894 
1 1 1   16   15    4 o  124.884   2.6153  156.326   6.4111  155.486   8.2959  157.571   10.102  124.511   3.3314  125.257   4.0324 -0.7462006 5.230565 
1 1 1   16   15    5 o   99.606   3.3389   98.226   6.3303   94.835   7.7705  104.919   10.915   97.174   3.9982  102.038   5.3486 -4.863396 6.677853 
1 1 1   16   15    6 o  178.692   2.9003  319.297   10.150  313.638   13.034  328.013   16.177  176.769   3.6869  180.615   4.4782 -3.846375 5.800631 
1 1 1   16   15    7 o   70.401   2.7036   50.395   3.6367   52.003   4.5586   47.579   6.0316   72.011   3.1652   68.791   4.3840 3.220222 5.407204 
1 1 1   16   15    8 o  173.575   2.9191  303.413   9.8673  305.555   12.619  300.041   15.829  174.466   3.6165  172.684   4.5833 1.781769 5.838281 
1 1 1   16   15    9 o   91.446   2.6230   84.652   4.6030   86.438   5.7833   81.565   7.6032   92.831   3.1150   90.062   4.2211 2.768806 5.246017 
1 1 1   16   15   10 o   92.742   2.5069   85.845   4.6105   90.322   7.0645   82.524   6.0850   94.815   3.7254   90.669   3.3556 4.145386 5.013867 
1 1 1   16   15   11 f   63.462   2.6116   40.341   3.2946   41.676   4.9737   39.297   4.3978   64.380   3.8628   62.545   3.5157 1.835098 5.223139 
1 1 1   16   15   12 o  100.516   2.8157  101.988   5.6324  105.511   7.6761   97.879   8.2903  102.438   3.7467   98.594   4.2043 3.843918 5.631458 
1 1 1   16   15   13 o  169.588   2.8269  287.659   9.4656  300.683   14.742  278.522   12.347  172.756   4.2666  166.419   3.7097 6.336990 5.653813 
1 1 1   16   15   14 o  184.857   2.6586  343.916   9.8269  345.286   13.769  342.493   14.030  185.245   3.7163  184.468   3.8028 0.7776642 5.317167 
1 1 1   16   15   15 o  113.852   2.7106  131.977   5.8979  135.562   7.3864  125.669   9.7971  116.138   3.1800  111.566   4.3907 4.571671 5.421291 
1 1 1   16   15   16 o   74.195   2.9691   54.688   4.3674   48.891   5.7340   62.697   6.7400   69.601   4.1192   78.789   4.2772 -9.188957 5.938240 
1 1 1   16   15   17 f   40.559   2.7861   16.491   2.2170   16.066   2.8527   17.139   3.5228   39.935   3.5717   41.182   4.2771 -1.246956 5.572298 
1 1 1   16   15   18 o  103.525   2.2989  107.730   4.7333  106.547   6.3506  109.208   7.0998  102.920   3.0852  104.130   3.4091 -1.210129 4.597866 
1 1 1   16   15   19 o   89.965   2.1992   81.236   3.9482   78.094   5.3715   84.928   5.8229   88.090   3.0489   91.839   3.1702 -3.749809 4.398351 
1 1 1   16   15   20 o   47.905   2.8787   23.234   2.7513   23.083   4.0280   23.366   3.7668   47.738   4.2189   48.072   3.9179 -0.3337173 5.757493 
1 1 1   16   15   21 o   56.759   2.2285   32.155   2.4067   31.501   2.9624   33.425   4.1275   55.979   2.6460   57.539   3.5867 -1.559334 4.457098 
1 1 1   16   15   22 o   75.267   2.6210   57.384   3.9263   56.360   5.8175   58.241   5.3209   74.605   3.8989   75.930   3.5038 -1.325500 5.241948 
1 1 1   16   15   23 o   17.437   4.1697   2.3868   1.9021   4.9512   2.7864   0.1492   2.6028   21.608   6.1512   13.265   5.6312 8.343317 8.339483 
1 1 1   16   15   24 o  103.117   2.6536  108.764   5.3795  101.142   8.2370  114.434   7.1037   99.798   4.1268  106.435   3.3371 -6.636963 5.307251 
1 1 1   16   15   25 o   41.209   3.2251   17.169   2.6417   18.756   4.0162   15.959   3.5072   42.849   4.6865   39.569   4.4318 3.279675 6.450102 
1 1 1   16   15   26 o   37.699   3.3125   14.421   2.4684   17.832   3.6792   11.629   3.3288   41.765   4.4045   33.632   4.9488 8.133488 6.625003 
1 1 1   16   15   27 o   52.161   2.9894   28.052   3.0762   26.088   4.6504   29.580   4.1019   50.416   4.6121   53.906   3.8047 -3.489834 5.978830 
1 1 1   16   15   28 o   65.742   4.3686   39.704   4.5957   36.240   5.0589   56.060   10.993   59.459   4.2541   72.025   7.6315 -12.56535 8.737132 
1 1 1   16   15   29 o   72.138   5.4604   61.185   7.0767   74.076   9.0210   40.558   11.411   84.359   5.3468   59.916   9.5224 24.44286 10.92083 
1 1 1   16   15   30 o   35.735   3.4461   13.273   2.4368   13.301   3.7231   13.252   3.2231   35.667   5.2192   35.802   4.5013 -0.1347961 6.892179 
1 1 1   16   15   31 o   20.748   4.9156   4.5504   2.3850   3.9669   3.8604   4.9107   3.0331   20.251   7.3600   21.245   6.5180 -0.9938679 9.831300 
1 1 1   16   15   32 o   59.538   3.9463   39.108   4.3828   33.017   7.3006   42.540   5.4801   55.041   6.6320   64.036   4.2790 -8.994835 7.892592 
1 1 1   16   15   33 o   60.272   3.1009   37.775   3.7206   33.058   5.1196   43.056   5.4164   56.198   4.5549   64.346   4.2088 -8.147976 6.201708 
1 1 1   16   15   34 o   26.272   5.7464   8.6050   3.2857   4.8427   6.8641   9.7233   3.7423   23.279   9.4385   29.265   6.5574 -5.985844 11.49284 
1 1 1   16   15   35 o   47.900   3.5490   24.580   3.3828   22.306   4.8412   26.749   4.7287   45.543   5.3149   50.256   4.7046 -4.712822 7.098002 
1 1 1   16   15   36 o   21.126   4.7950   5.0492   2.2779   4.9648   2.9971   5.1646   3.5053   20.912   6.4921   21.340   7.0583 -0.4278603 9.589960 
1 1 1   16   15   37 o   39.131   4.2930   16.610   3.2742   15.097   4.1225   19.194   5.3886   37.113   5.5540   41.149   6.5478 -4.036251 8.586037 
1 1 1   16   15   38 o   38.067   5.5061   18.783   4.1585   10.464   6.0802   26.094   5.7001   27.858   9.2961   48.276   5.9036 -20.41851 11.01228 
1 1 1   16   15   39 o   25.727   8.4374   8.5448   5.0088   8.5448   5.0088  ?   ?    25.727   8.4374  ?   ?       ?      ? 
1 1 1   16   15   40 o   15.399   6.7572   0.5454   3.9885   0.5454   3.9885  ?   ?    15.399   6.7572  ?   ?       ?      ? 
1 1 1   16   15   41 o   19.411   5.0659   4.2424   2.8218   1.1144   4.2862   6.6354   3.7489   16.097   7.0346   22.726   7.2916 -6.628349 10.13182 
1 1 1   16   15   42 o   20.147   5.2664   4.9385   3.0370   1.7087   4.7022   7.2500   3.9779   16.926   7.3826   23.368   7.5124 -6.442673 10.53271 
1 1 1   16   15   43 o   21.192   7.3201   5.9395   3.7764   5.9395   3.7764  ?   ?    21.192   7.3201  ?   ?       ?      ? 
1 1 1   16   15   44 o   17.534   5.4459   1.5867   2.7432   7.0831   6.8840   0.5492   2.9909   21.693   9.1808   13.375   5.8603 8.318142 10.89180 
1 1 1   16   16    0 o  135.798   2.3943  185.045   9.1838  185.045   9.1838  185.045   9.1838  135.798   3.3861  135.798   3.3861 -0.000000 0.000000 
1 1 1   16   16    1 o  177.171   2.9469  315.501   10.218  314.911   16.204  315.891   13.166  176.946   4.5787  177.396   3.7110 -0.4505768 5.893778 
1 1 1   16   16    2 o  185.895   2.9804  346.495   10.862  351.215   17.203  343.365   14.007  186.858   4.6033  184.933   3.7870 1.925049 5.960815 
1 1 1   16   16    3 o  105.776   2.9035  112.486   6.1383  109.761   8.7709  115.103   8.5935  104.508   4.1963  107.044   4.0140 -2.535553 5.806975 
1 1 1   16   16    4 o  144.837   2.7657  210.605   7.8204  210.274   10.022  211.120   12.504  144.760   3.4617  144.914   4.3144 -0.1542664 5.531480 
1 1 1   16   16    5 o  127.376   3.3727  165.040   7.3909  166.736   8.5321  159.944   14.793  128.919   3.3091  125.832   5.8780 3.086937 6.745433 
1 1 1   16   16    6 o  128.022   2.9048  164.585   7.4336  157.649   10.345  171.990   10.689  125.232   4.1304  130.812   4.0855 -5.579285 5.809599 
1 1 1   16   16    7 o  135.554   2.7023  184.164   7.1315  182.670   9.0813  186.568   11.519  134.909   3.3657  136.198   4.2287 -1.288803 5.404628 
1 1 1   16   16    8 o  106.802   2.5570  113.906   5.4060  119.147   8.3371  110.103   7.1012  108.881   3.8286  104.723   3.3905 4.157089 5.114028 
1 1 1   16   16    9 o   92.872   2.4961   86.767   4.5720   85.901   7.0602   87.393   6.0000   92.436   3.8190   93.307   3.2152 -0.8713913 4.992226 
1 1 1   16   16   10 o  122.808   2.5766  150.172   6.2597  160.894   9.7176  142.568   8.1838  126.484   3.8414  119.131   3.4348 7.353439 5.153101 
1 1 1   16   16   11 o   51.458   2.7778   26.518   2.8495   29.718   4.1785   23.737   3.8958   54.353   3.8439   48.563   4.0111 5.789482 5.555560 
1 1 1   16   16   12 o   39.030   3.4223   15.492   2.6166   15.948   3.4046   14.834   4.0899   39.779   4.2794   38.281   5.3418 1.497585 6.844591 
1 1 1   16   16   13 o   22.599   4.0729   4.9055   1.7299   4.1033   2.0567   6.8459   3.1985   19.768   5.1508   25.431   6.3107 -5.662388 8.145855 
1 1 1   16   16   14 o   59.165   2.7351   35.121   3.0550   34.809   3.7396   35.745   5.2973   58.847   3.1774   59.484   4.4527 -0.6375237 5.470131 
1 1 1   16   16   15 o   84.005   2.6479   70.822   4.2614   70.101   5.3007   72.141   7.1655   83.493   3.1743   84.516   4.2391 -1.022682 5.295890 
1 1 1   16   16   16 o   80.910   2.5750   66.331   4.1204   63.327   6.2312   68.666   5.4927   79.221   3.9328   82.599   3.3249 -3.377769 5.149947 
1 1 1   16   16   17 o  101.236   2.3291  103.547   4.6844  106.780   6.3315   99.637   6.9630  103.032   3.0726   99.440   3.5011 3.592331 4.658169 
1 1 1   16   16   18 o   74.839   2.3400   55.788   3.4695   52.043   4.5477   61.003   5.3664   71.893   3.1629   77.785   3.4495 -5.892639 4.680018 
1 1 1   16   16   19 o   28.584   2.9380   7.9799   1.5978   7.3820   1.9459   9.2172   2.7992   27.043   3.5978   30.125   4.6459 -3.081913 5.876054 
1 1 1   16   16   20 o  102.873   2.5803  106.618   5.2451  108.523   8.0987  105.242   6.8838  103.588   3.9091  102.158   3.3692 1.430183 5.160665 
1 1 1   16   16   21 o   71.027   2.0817   48.966   2.8718   43.655   3.5825   58.513   4.8034   65.872   2.7193   76.183   3.1526 -10.31129 4.163335 
1 1 1   16   16   22 o  107.552   2.6291  117.607   5.5865  113.216   8.5022  120.943   7.4108  105.669   4.0230  109.435   3.3859 -3.766319 5.258268 
1 1 1   16   16   23 o   52.735   2.8909   28.182   3.0322   28.666   4.5489   27.795   4.0677   53.104   4.2830   52.367   3.8839 0.7374916 5.781737 
1 1 1   16   16   24 o   61.747   2.6407   38.889   3.2373   34.179   4.6382   43.362   4.5204   58.018   3.9972   65.475   3.4520 -7.456680 5.281499 
1 1 1   16   16   25 o   29.802   3.7659   9.3073   2.1935   9.0823   3.1811   9.5114   3.0288   29.177   5.6531   30.428   4.9770 -1.250666 7.531795 
1 1 1   16   16   26 o   20.637   4.5936   4.4587   2.1940   2.7645   3.2802   5.8302   2.9514   18.082   6.7527   23.193   6.2294 -5.110647 9.187157 
1 1 1   16   16   27 o   31.887   4.3465   10.672   2.6187   9.4950   3.3244   12.598   4.2510   29.702   5.8032   34.071   6.4723 -4.369072 8.693015 
1 1 1   16   16   28 o   96.482   4.6858   98.148   8.7392   96.022   10.996  101.795   14.399   95.779   5.7404   97.184   7.4079 -1.405159 9.371691 
1 1 1   16   16   29 o   47.116   3.1603   22.907   2.9774   22.727   4.2444   23.082   4.1777   46.916   4.5234   47.316   4.4146 -0.3999710 6.320609 
1 1 1   16   16   30 o   59.251   2.8724   36.083   3.3891   36.146   5.0316   36.030   4.5852   59.223   4.2480   59.279   3.8675 -0.5541992E-01 5.744816 
1 1 1   16   16   31 o   34.374   4.5436   13.677   2.8295   10.824   4.8245   15.172   3.4934   30.562   7.8521   38.187   4.5741 -7.624905 9.087273 
1 1 1   16   16   32 o   56.485   3.9917   0.0000   0.0000  ?   ?    33.011   4.5094  ?   ?    56.485   3.9917      ?      ? 
1 1 1   16   16   33 o   51.385   4.1402   28.424   4.0688   28.599   6.8024   28.327   5.0772   50.948   6.6759   51.822   4.8987 -0.8738632 8.280362 
1 1 1   16   16   34 o   47.662   5.1997   26.258   4.1269   25.361   8.0574   26.577   4.8051   45.225   9.2277   50.100   4.7955 -4.874878 10.39936 
1 1 1   16   16   35 o   24.595   5.9964   6.9278   3.3256   7.4137   6.4478   6.7517   3.8817   25.198   9.4561   23.993   7.3762 1.205940 11.99277 
1 1 1   16   16   36 o   41.911   5.1811   21.825   3.7858   16.936   6.6524   24.167   4.6040   36.276   9.1615   47.545   4.8417 -11.26955 10.36221 
1 1 1   16   16   37 o   18.974   5.2400   3.4156   2.7467   3.7198   4.8215   3.2695   3.3420   19.882   7.9723   18.067   6.8023 1.814629 10.47998 
1 1 1   16   16   38 o   16.114   4.4390   1.4145   2.4341   4.5153   3.1250  -3.3690   3.8814   19.818   6.6645   12.410   5.8656 7.407937 8.878075 
1 1 1   16   16   39 o   18.447   6.7321   3.6981   3.2327   3.6981   3.2327  ?   ?    18.447   6.7321  ?   ?       ?      ? 
1 1 1   16   16   40 o   25.514   5.4026   8.3749   2.9913   6.7638   4.0262   10.360   4.4691   22.901   7.5647   28.128   7.7155 -5.226971 10.80527 
1 1 1   16   16   41 o   22.806   5.2925   6.6971   2.8248   7.6243   3.8765   5.6471   4.1250   24.362   7.3477   21.250   7.6194 3.111687 10.58504 
1 1 1   16   16   42 o   30.886   5.1342   12.753   3.1585   15.198   4.3670   10.070   4.5737   34.981   6.4853   26.791   7.9612 8.190039 10.26845 
1 1 1   16   16   43 o   19.433   7.2749   4.7331   3.8118   4.7331   3.8118  ?   ?    19.433   7.2749  ?   ?       ?      ? 
1 1 1   16   17    0 o   13.363   5.1996   2.5399   2.7949   2.5399   2.7949   2.5399   2.7949   13.363   7.3534   13.363   7.3534 -0.000000 0.000000 
1 1 1   16   17    1 o   65.770   2.9698   43.528   3.9035   42.046   5.5588   44.970   5.4827   64.656   4.2988   66.884   4.0986 -2.228325 5.939536 
1 1 1   16   17    2 o  157.266   3.1093  248.912   9.7748  258.109   13.834  239.741   13.814  160.185   4.3180  154.347   4.4749 5.838303 6.218516 
1 1 1   16   17    3 o  105.749   2.8382  112.483   5.9985  114.999   8.3897  109.853   8.5797  106.972   3.9215  104.526   4.1041 2.445702 5.676400 
1 1 1   16   17    4 o  160.658   2.8520  261.311   8.9181  267.729   11.450  251.411   14.220  163.290   3.5059  158.027   4.4993 5.263336 5.703943 
1 1 1   16   17    5 o  108.542   2.5810  119.182   5.4782  122.523   7.0984  114.263   8.6145  110.492   3.2122  106.592   4.0409 3.900024 5.162040 
1 1 1   16   17    6 o  107.015   3.3811  114.924   6.9092  117.308   11.707  113.650   8.5587  107.735   5.4332  106.296   4.0259 1.439201 6.762212 
1 1 1   16   17    7 o  178.839   2.9163  320.168   10.272  331.569   16.107  312.350   13.337  181.418   4.4391  176.260   3.7834 5.158478 5.832591 
1 1 1   16   17    8 o  161.842   2.7949  263.375   8.8978  264.341   13.909  262.707   11.576  162.005   4.2929  161.679   3.5800 0.3258362 5.589751 
1 1 1   16   17    9 o   86.982   2.5396   76.396   4.3704   73.545   6.6180   78.601   5.8200   85.500   3.8701   88.464   3.2895 -2.963730 5.079245 
1 1 1   16   17   10 o   99.459   2.5385   98.815   4.9956  103.753   7.7238   95.263   6.5500  101.548   3.8031   97.369   3.3635 4.178581 5.077031 
1 1 1   16   17   11 o  110.469   2.3025  122.670   5.0847  124.500   7.1185  120.763   7.2656  111.320   3.1973  109.618   3.3141 1.702049 4.604981 
1 1 1   16   17   12 o   71.567   2.3457   51.585   3.3483   52.834   4.6024   50.180   4.8804   72.506   3.1738   70.629   3.4549 1.876862 4.691429 
1 1 1   16   17   13 f   82.436   2.6273   68.519   4.1779   68.688   5.2604   68.230   6.8758   82.654   3.1822   82.217   4.1815 0.4371338 5.254618 
1 1 1   16   17   14 o  113.122   2.6500  129.250   5.7834  130.006   7.2899  127.965   9.5001  113.689   3.2061  112.555   4.2202 1.134689 5.299939 
1 1 1   16   17   15 o   76.033   2.3391   58.381   3.5273   59.832   4.7282   56.561   5.2966   77.136   3.0648   74.930   3.5344 2.206802 4.678159 
1 1 1   16   17   16 o   30.293   3.7069   9.4566   2.2017   9.7921   3.2006   9.1553   3.0334   31.031   5.1572   29.556   5.3261 1.475142 7.413772 
1 1 1   16   17   17 o   96.800   2.6457   95.323   5.0591   89.568   7.6447   99.808   6.7482   94.097   4.0621   99.503   3.3909 -5.405785 5.291427 
1 1 1   16   17   18 o   46.436   2.5141   21.353   2.3067   19.281   2.9917   24.392   3.6223   43.725   3.4210   49.147   3.6851 -5.422504 5.028288 
1 1 1   16   17   19 f   89.198   2.5819   79.920   4.5584   83.298   7.0277   77.467   5.9892   90.762   3.8715   87.634   3.4172 3.127350 5.163867 
1 1 1   16   17   20 o   57.833   2.1967   33.216   2.4597   31.821   3.0823   35.660   4.0814   56.237   2.7405   59.429   3.4339 -3.191711 4.393356 
1 1 1   16   17   21 o   81.332   2.1051   65.748   3.3056   63.322   4.1293   70.077   5.5156   79.344   2.6022   83.320   3.3099 -3.976013 4.210294 
1 1 1   16   17   22 f   43.311   3.1561   19.285   2.6954   17.721   4.0661   20.512   3.5999   41.654   4.8809   44.968   4.0027 -3.314777 6.312266 
1 1 1   16   17   23 o   69.655   2.7225   49.208   3.7573   49.175   5.7140   49.234   4.9871   69.567   4.1068   69.743   3.5754 -0.1757126 5.445091 
1 1 1   16   17   24 o  103.088   2.9454  107.297   6.0431   98.691   8.0744  118.256   9.1118   98.459   4.1004  107.716   4.2295 -9.257393 5.890841 
1 1 1   16   17   25 o   32.229   4.0012   11.722   2.3923   7.1892   3.5773   15.389   3.2177   25.633   6.8461   38.825   4.1438 -13.19211 8.002482 
1 1 1   16   17   26 o   61.362   3.9080   40.292   4.6144   33.749   7.1997   44.854   6.0114   56.631   6.3567   66.094   4.5476 -9.463078 7.815952 
1 1 1   16   17   27 o   45.074   5.9283   16.029   4.4979   10.668   4.9927   39.125   10.363   30.717   8.0353   59.431   8.7185 -28.71338 11.85657 
1 1 1   16   17   28 o   46.818   10.576   0.0000   0.0000  ?   ?    26.330   9.6705  ?   ?    46.818   10.576      ?      ? 
1 1 1   16   17   29 f   32.349   4.7220   11.846   2.8343   10.208   4.8878   12.675   3.4788   29.823   8.0195   34.875   4.9875 -5.052526 9.443955 
1 1 1   16   17   30 o   55.992   4.1064   0.0000   0.0000  ?   ?    32.316   4.5985  ?   ?    55.992   4.1064      ?      ? 
1 1 1   16   17   31 o   51.953   4.6192   0.0000   0.0000  ?   ?    28.202   4.7996  ?   ?    51.953   4.6192      ?      ? 
1 1 1   16   17   32 o   45.393   4.5378   23.200   3.6760   21.268   6.4171   24.143   4.4847   42.830   7.7784   47.957   4.6758 -5.126991 9.075561 
1 1 1   16   17   33 f   16.054   4.6346   1.4808   2.3968  -0.0795   3.7891   2.5217   3.0947   15.076   6.6011   17.031   6.5073 -1.954906 9.269234 
1 1 1   16   17   34 o   17.157   5.0977   1.6638   2.8584  -3.9243   6.4004   3.0560   3.1947   16.463   7.7156   17.850   6.6646 -1.387331 10.19546 
1 1 1   16   17   35 o   27.056   4.7348   8.6366   2.6708   5.2036   3.8011   11.984   3.7534   21.465   7.3502   32.647   5.9705 -11.18208 9.469506 
1 1 1   16   17   36 o   29.240   4.9039   10.207   2.8273   10.906   3.8689   9.4054   4.1419   30.601   6.5158   27.880   7.3306 2.720825 9.807817 
1 1 1   16   17   37 o   23.588   4.9704   6.6868   2.5330   5.7222   3.5177   7.7255   3.6504   21.910   7.0666   25.267   6.9917 -3.357071 9.940819 
1 1 1   16   17   38 o   42.056   5.1025   19.863   3.7445   18.319   4.3703   24.123   7.2615   40.776   5.3589   43.335   8.6847 -2.559063 10.20494 
1 1 1   16   17   39 o   20.965   5.2236   5.1428   2.6689   4.3866   3.3878   6.3800   4.3332   19.446   6.9118   22.484   7.8340 -3.037704 10.44723 
1 1 1   16   17   40 o   13.449   4.2859  -0.5465   2.4560  -1.1535   3.5682   0.0000   3.3857   13.113   6.0016   13.786   6.1201 -0.6722212 8.571787 
1 1 1   16   17   41 f   22.663   5.5048   6.3266   3.1024   3.6753   4.0546   10.071   4.8184   18.415   7.3385   26.910   8.2071 -8.494637 11.00953 
1 1 1   16   17   42 o   21.560   5.2991   6.1648   2.8225   7.4739   4.0755   4.9582   3.9127   23.365   7.6108   19.755   7.3755 3.609362 10.59828 
1 1 1   16   17   43 o   18.085   5.4092   3.4800   3.1187   0.0000   7.6150   4.1813   3.4185   17.762   8.3409   18.407   6.8897 -0.6445923 10.81841 
1 1 1   16   18    0 o   12.298   5.2547   1.5900   3.2751   1.5900   3.2751   1.5900   3.2751   12.298   7.4312   12.298   7.4312 -0.000000 0.000000 
1 1 1   16   18    1 o   20.206   4.7478   3.8658   2.2928   5.1070   3.2013   2.5586   3.2853   22.287   6.6683   18.126   6.7602 4.160946 9.495613 
1 1 1   16   18    2 o  175.751   2.9194  309.598   10.059  317.193   15.969  304.602   12.951  177.426   4.5002  174.077   3.7200 3.349045 5.838722 
1 1 1   16   18    3 o  168.815   3.6687   0.0000   0.0000  ?   ?   286.443   12.387  ?   ?   168.815   3.6687      ?      ? 
1 1 1   16   18    4 o   47.725   3.8254   0.0000   0.0000  ?   ?    22.905   3.6513  ?   ?    47.725   3.8254      ?      ? 
1 1 1   16   18    5 o  126.977   3.2634  160.062   7.3397  168.057   14.333  157.220   8.5451  128.855   5.5618  125.100   3.4153 3.754044 6.526724 
1 1 1   16   18    6 o  135.938   3.4930  182.289   9.0952  201.446   15.571  172.368   11.205  141.069   5.5190  130.807   4.2832 10.26245 6.986045 
1 1 1   16   18    7 o   81.619   3.1009   65.941   4.6031   70.060   8.6339   64.306   5.4408   83.238   5.1863   79.999   3.4005 3.239319 6.201715 
1 1 1   16   18    8 o   58.164   3.3229   33.636   3.6075   35.603   6.4536   32.742   4.3507   59.287   5.4426   57.040   3.8138 2.247326 6.645822 
1 1 1   16   18    9 o  154.861   2.8103  242.530   8.5515  236.270   13.310  246.931   11.160  153.042   4.3484  156.681   3.5613 -3.638947 5.620592 
1 1 1   16   18   10 o   25.565   4.6066   7.0426   2.2862   7.4576   2.8006   6.2135   3.9582   26.642   5.4441   24.487   7.4327 2.154753 9.213194 
1 1 1   16   18   11 o  109.150   2.6215  119.339   5.5645  117.211   7.0571  122.835   9.0473  107.959   3.2684  110.341   4.0997 -2.381813 5.243093 
1 1 1   16   18   12 o   23.135   4.0371   5.9380   1.8121   6.7099   2.1515   4.0535   3.3616   25.778   4.1731   20.492   6.9122 5.286350 8.074186 
1 1 1   16   18   13 o   83.031   2.5969   69.404   4.1679   69.176   5.2554   69.792   6.8421   82.930   3.1686   83.132   4.1152 -0.2024765 5.193721 
1 1 1   16   18   14 o  138.253   2.7537  191.589   7.4005  187.440   9.3720  198.461   12.061  136.419   3.4350  140.087   4.3050 -3.667816 5.507456 
1 1 1   16   18   15 o   32.609   4.2079   12.018   2.4540   13.807   3.0256   8.5794   4.1956   36.953   4.0938   28.265   7.3531 8.688437 8.415891 
1 1 1   16   18   16 o   40.458   3.5612   16.852   2.7277   17.273   3.3805   16.066   4.6179   41.314   4.0913   39.603   5.8302 1.710773 7.122496 
1 1 1   16   18   17 o   52.341   3.4734   27.417   3.5843   25.331   4.6276   30.546   5.6668   49.943   4.6329   54.739   5.1762 -4.796185 6.946730 
1 1 1   16   18   18 o   33.140   4.7634   11.811   2.9961   10.635   4.9027   12.512   3.7852   31.292   7.8422   34.988   5.4093 -3.695732 9.526875 
1 1 1   16   18   19 o  115.275   2.3487  134.003   5.4082  132.257   7.4430  135.957   7.8715  114.502   3.2502  116.048   3.3915 -1.545807 4.697448 
1 1 1   16   18   20 o   45.598   2.5478   20.448   2.2790   18.258   2.8992   23.990   3.6870   42.516   3.4095   48.679   3.7870 -6.162697 5.095679 
1 1 1   16   18   21 o   79.841   2.1848   63.235   3.4594   55.814   4.5530   73.371   5.3209   74.397   3.0599   85.285   3.1195 -10.88814 4.369671 
1 1 1   16   18   22 o   90.185   3.4638   86.178   5.4954   76.631   10.353   89.923   6.4844   86.070   6.0142   94.299   3.4382 -8.228455 6.927651 
1 1 1   16   18   23 o   44.881   4.2703   20.748   3.8144   22.726   5.7529   19.197   5.0955   46.742   6.1540   43.021   5.9221 3.720673 8.540627 
1 1 1   16   18   24 o   31.555   4.6661   12.452   2.7134   6.2101   4.8706   15.261   3.2674   24.460   8.3202   38.650   4.2268 -14.19053 9.332268 
1 1 1   16   18   25 o   19.892   4.6264   2.0123   2.7003   8.2064   3.9522  -3.4109   3.6981   27.269   7.1565   12.515   5.8652 14.75414 9.252861 
1 1 1   16   18   26 o   31.270   7.7208   10.987   4.8060   10.987   4.8060  ?   ?    31.270   7.7208  ?   ?       ?      ? 
1 1 1   16   18   28 o   13.133   3.9626   0.1848   1.8390   0.1410   2.5759   0.2304   2.6262   13.020   5.5668   13.246   5.6408 -0.2263145 7.925112 
1 1 1   16   18   29 o   59.783   3.8009   37.645   4.4062   37.114   7.1158   37.975   5.6114   59.072   6.0230   60.494   4.6380 -1.422207 7.601827 
1 1 1   16   18   30 o   27.119   5.4660   8.3295   2.9532   8.9005   5.3184   8.0749   3.5510   27.506   8.6701   26.733   6.6588 0.7729225 10.93207 
1 1 1   16   18   31 o   71.374   2.9530   52.925   4.2146   51.695   5.9283   54.182   5.9930   70.517   4.2035   72.230   4.1486 -1.712440 5.905903 
1 1 1   16   18   32 o   20.853   4.8108   4.8390   2.4842   1.7710   4.0681   6.6635   3.1371   17.452   7.2012   24.254   6.3809 -6.802189 9.621511 
1 1 1   16   18   33 o   27.245   5.0392   8.6997   2.7610   8.8344   4.2029   8.5975   3.6621   27.263   7.4840   27.226   6.7501 0.3638077E-01 10.07838 
1 1 1   16   18   34 o   44.259   5.2312   22.311   3.8819   23.357   7.7203   21.957   4.4909   43.135   9.2185   45.383   4.9477 -2.248329 10.46237 
1 1 1   16   18   35 o   18.664   4.9916   3.4298   2.5538   3.1089   3.5143   3.7890   3.7177   18.096   6.9284   19.233   7.1876 -1.136957 9.983254 
1 1 1   16   18   36 o   28.768   4.8252   9.9281   2.7682   12.056   3.8985   7.7646   3.9313   32.306   6.2570   25.230   7.3471 7.076132 9.650416 
1 1 1   16   18   37 o   20.544   5.8330   3.9707   3.0518   3.7519   3.3686   4.9727   7.2080   18.702   6.8676   22.387   9.4304 -3.684965 11.66602 
1 1 1   16   18   38 o   18.423   5.5883   2.0443   2.9619   1.6134   3.2707   4.0081   6.9829   15.580   6.4449   21.266   9.1313 -5.685864 11.17664 
1 1 1   16   18   39 f   18.104   4.8799   3.5517   2.5014   4.4681   3.3083   2.3286   3.8219   19.370   6.8357   16.839   6.9662 2.530785 9.759875 
1 1 1   16   18   40 o   16.128   4.8017   1.6206   2.6606   2.8146   3.8651   0.5452   3.6679   17.451   7.0797   14.806   6.4886 2.645350 9.603310 
1 1 1   16   18   41 o   17.901   5.0054   3.6021   2.6609   3.3105   3.8883   3.8590   3.6493   17.623   7.1209   18.178   7.0362 -0.5546875 10.01074 
1 1 1   16   18   42 o   16.257   4.6099   1.9930   2.5587  -1.6808   3.9123   4.7389   3.3823   13.104   6.1090   19.411   6.9055 -6.307010 9.219850 
1 1 1   16   19    0 o   68.835   2.7948   48.000   5.4038   48.000   5.4038   48.000   5.4038   68.835   3.9524   68.835   3.9524 -0.000000 0.000000 
1 1 1   16   19    1 o   87.045   2.7868   76.256   4.8513   77.133   6.8644   75.381   6.8571   87.548   3.9204   86.542   3.9617 1.005379 5.573570 
1 1 1   16   19    2 o  108.783   2.8180  119.139   6.1295  122.105   8.6694  116.174   8.6675  110.146   3.9354  107.420   4.0344 2.726036 5.635908 
1 1 1   16   19    3 o   82.093   3.5432   69.659   5.3740   63.916   9.4395   72.413   6.5368   79.356   5.9475   84.830   3.8529 -5.473747 7.086442 
1 1 1   16   19    4 o   87.705   4.0817   0.0000   0.0000  ?   ?    77.476   7.1598  ?   ?    87.705   4.0817      ?      ? 
1 1 1   16   19    5 o   90.778   4.2175   0.0000   0.0000  ?   ?    83.061   7.6571  ?   ?    90.778   4.2175      ?      ? 
1 1 1   16   19    6 o  105.263   3.5028  113.637   6.9118  116.790   8.4857  107.420   11.915  107.682   3.9402  102.845   5.7925 4.836937 7.005556 
1 1 1   16   19    7 o  126.822   3.5417  161.283   8.4990  158.171   10.404  167.524   14.735  125.240   4.1537  128.403   5.7377 -3.163551 7.083415 
1 1 1   16   19    8 o   92.049   2.9351   85.766   5.3750   88.758   7.3170   82.259   7.9218   93.846   3.8984   90.252   4.3887 3.594437 5.870157 
1 1 1   16   19    9 o   92.903   2.9421   87.600   5.4329   96.741   7.5868   77.979   7.7836   97.962   3.8723   87.843   4.4304 10.11950 5.884183 
1 1 1   16   19   10 o   55.242   3.0375   30.682   3.3450   29.055   4.5144   32.663   4.9811   53.637   4.2083   56.847   4.3812 -3.209610 6.074922 
1 1 1   16   19   11 o   23.319   4.7260   5.4817   2.2336   4.8741   2.7576   6.6408   3.8089   21.556   6.1139   25.083   7.2084 -3.527191 9.452016 
1 1 1   16   19   12 o   51.298   3.1735   26.860   3.2021   28.044   4.2224   25.257   4.9125   52.703   4.0059   49.893   4.9230 2.809345 6.346917 
1 1 1   16   19   13 o   57.865   2.9650   33.690   3.4054   32.542   4.5133   35.208   5.1890   56.758   3.9759   58.971   4.3996 -2.212627 5.929958 
1 1 1   16   19   14 o   28.437   3.8542   7.9015   2.1081   5.8531   2.6589   11.368   3.4591   23.467   5.7112   33.407   5.1772 -9.939499 7.708499 
1 1 1   16   19   15 o  109.311   2.9830  120.831   6.4689  119.502   8.5984  122.566   9.8195  108.703   3.9550  109.918   4.4667 -1.215347 5.966063 
1 1 1   16   19   16 o   25.470   4.2535   6.9919   1.9898   7.3329   2.3264   6.0629   3.8402   26.897   4.3248   24.043   7.3256 2.853569 8.506959 
1 1 1   16   19   17 o   78.096   3.7471   65.903   5.4419   50.694   8.8883   75.023   6.8828   70.111   6.3387   86.082   3.9978 -15.97077 7.494118 
1 1 1   16   19   18 o   69.916   3.5989   49.803   4.8637   50.518   7.9931   49.382   6.1290   70.124   5.6992   69.707   4.3962 0.4167938 7.197793 
1 1 1   16   19   19 o   37.104   3.6258   13.277   2.4541   12.228   2.8774   16.077   4.7004   34.711   4.1447   39.496   5.9504 -4.784515 7.251638 
1 1 1   16   19   20 o   19.907   4.1689   4.5275   1.6868   5.2199   1.8702   1.5077   3.9057   22.293   4.3496   17.520   7.1133 4.773031 8.337781 
1 1 1   16   19   21 o   9.6390   3.1940  -0.2439   0.8447  -0.0157   0.8725  -3.6657   3.3781   7.6054   3.2453   11.673   5.5021 -4.067266 6.387928 
1 1 1   16   19   22 o   89.903   3.4032   81.642   5.8471   78.922   7.2185   86.830   9.9710   88.054   4.0989   91.752   5.4337 -3.697914 6.806300 
1 1 1   16   19   23 o   63.244   3.7534   42.000   4.3903   43.163   5.3352   39.561   7.7266   65.040   4.1015   61.447   6.2872 3.593456 7.506716 
1 1 1   16   19   24 o   91.790   4.0713   86.024   7.4741   86.024   7.4741  ?   ?    91.790   4.0713  ?   ?       ?      ? 
1 1 1   16   19   25 o   12.135   5.3708  -0.6782   2.5807  -0.6782   2.5807  ?   ?    12.135   5.3708  ?   ?       ?      ? 
1 1 1   16   19   26 o   44.904   7.1044   21.629   6.3803   21.629   6.3803  ?   ?    44.904   7.1044  ?   ?       ?      ? 
1 1 1   16   19   27 o   25.386   4.3273   7.3336   2.2006   5.2373   3.3503   8.9244   2.9184   21.955   6.8737   28.817   5.2588 -6.861654 8.654599 
1 1 1   16   19   28 o   30.318   5.4788   9.9282   3.1999   12.681   5.5422   8.5515   3.9191   33.067   8.3687   27.568   7.0736 5.498936 10.95769 
1 1 1   16   19   29 o   73.219   3.5365   55.445   4.6661   58.225   8.8134   54.363   5.5003   73.733   5.9765   72.705   3.7826 1.028748 7.072989 
1 1 1   16   19   30 o   51.608   3.7845   26.002   3.5607   34.240   6.9086   23.023   4.1551   56.232   6.1430   46.984   4.4218 9.247860 7.568941 
1 1 1   16   19   31 o   23.786   4.6662   6.8425   2.5515   2.3656   4.2051   9.4512   3.2100   18.299   7.4006   29.274   5.6856 -10.97449 9.332486 
1 1 1   16   19   32 o   54.470   3.1797   31.095   3.3995   31.761   5.3622   30.647   4.3957   54.706   4.9009   54.235   4.0525 0.4702263 6.359381 
1 1 1   16   19   33 f   15.754   4.6643   1.1706   2.4657   0.2878   3.8703   1.7738   3.1990   15.466   6.7216   16.043   6.4685 -0.5765104 9.328551 
1 1 1   16   19   34 o   24.050   5.7476   7.0450   3.3820   4.5823   5.5714   8.4821   4.2559   21.609   8.6051   26.490   7.6219 -4.881037 11.49526 
1 1 1   16   19   35 o   24.551   4.8687   7.1812   2.4911   6.6236   3.5009   7.7532   3.5455   23.579   6.9547   25.522   6.8153 -1.942316 9.737376 
1 1 1   16   19   36 o   15.838   4.4491   1.2854   2.3490  -1.8711   3.4272   4.0819   3.2259   12.544   5.7976   19.133   6.7502 -6.589115 8.898166 
1 1 1   16   19   37 o   18.860   5.3140   3.4020   2.7397   3.6660   3.1055   2.4756   5.8183   18.367   6.6086   19.353   8.3234 -0.9862938 10.62791 
1 1 1   16   19   38 o   28.113   4.7249   9.3560   2.6195   7.1791   3.4252   12.423   4.0657   24.097   6.8073   32.128   6.5542 -8.031322 9.449724 
1 1 1   16   19   39 o   24.663   5.3824   7.8254   2.8752   7.0081   3.7093   9.0556   4.5509   23.386   7.2148   25.939   7.9892 -2.553530 10.76478 
1 1 1   16   19   40 o   13.315   4.3038  -0.9209   2.5632  -0.6908   3.8248  -1.1085   3.4534   13.790   6.2784   12.841   5.8885 0.9483366 8.607694 
1 1 1   16   19   41 f   25.522   5.5755   8.7604   3.2290   12.589   4.9227   5.8692   4.2779   30.066   8.0314   20.979   7.7357 9.087486 11.15097 
1 1 1   16   19   42 o   22.035   6.2672   4.8141   3.3476   14.365   8.0614   2.8238   3.6799   27.338   10.486   16.731   6.8671 10.60705 12.53441 
1 1 1   16   20    0 o   58.447   3.9650   35.348   6.4432   35.348   6.4432   35.348   6.4432   58.447   5.6073   58.447   5.6073 -0.000000 0.000000 
1 1 1   16   20    1 o   22.945   4.9744   4.3401   2.3755   2.7153   2.8008   8.5045   4.4839   17.604   6.2818   28.286   7.7147 -10.68254 9.948742 
1 1 1   16   20    2 o  138.109   3.3442  188.868   8.0956  184.703   9.3622  201.211   16.118  135.507   3.4545  140.712   5.7273 -5.205994 6.688442 
1 1 1   16   20    3 o   59.635   3.4078   35.580   3.5702   35.149   4.1437   36.822   7.0334   59.104   3.5055   60.167   5.8449 -1.062813 6.815527 
1 1 1   16   20    4 o   30.181   4.8377   9.0355   2.7083   7.7570   3.2691   11.833   4.8361   27.064   6.1738   33.297   7.4498 -6.232719 9.675480 
1 1 1   16   20    5 o   87.528   3.4629   76.882   5.7821   75.295   7.1396   79.908   9.8564   86.384   4.1325   88.671   5.5579 -2.287079 6.925825 
1 1 1   16   20    6 o  117.204   3.2577  136.127   6.6907  133.177   7.7372  144.872   13.322  115.050   3.3625  119.358   5.5808 -4.308220 6.515490 
1 1 1   16   20    7 o   36.726   4.6725   14.976   3.0356   16.460   3.6788   11.810   5.3740   40.338   4.5600   33.114   8.1570 7.223099 9.345069 
1 1 1   16   20    8 o   48.534   3.7172   23.027   3.4061   21.352   4.1161   26.664   6.0668   45.945   4.4793   51.124   5.9335 -5.178959 7.434406 
1 1 1   16   20    9 o  107.804   3.3200  119.226   6.1692  120.754   7.1361  114.704   12.274  109.547   3.2571  106.061   5.7862 3.486191 6.639910 
1 1 1   16   20   10 o   22.344   4.3152   5.9893   2.0953   7.4995   2.3447  -0.0000   4.6693   27.232   4.3050   17.455   7.4800 9.776878 8.630367 
1 1 1   16   20   11 o   77.471   3.1225   57.495   4.2383   54.258   4.8650   67.684   8.6323   73.402   3.3140   81.540   5.2933 -8.138206 6.245095 
1 1 1   16   20   12 o   87.398   3.1923   75.687   4.8785   73.866   5.6329   81.153   9.7590   85.627   3.2892   89.169   5.4722 -3.542389 6.384664 
1 1 1   16   20   13 f   33.144   4.1125   11.717   2.2814   11.984   2.6394   10.925   4.5368   34.436   3.8322   31.852   7.2777 2.583950 8.225055 
1 1 1   16   20   14 o  121.836   3.3209  152.939   6.9714  155.111   8.0671  146.530   13.854  124.069   3.2510  119.604   5.7918 4.465584 6.641834 
1 1 1   16   20   15 o   43.037   3.4559   18.596   2.4863   18.387   2.8204   19.327   5.2665   42.706   3.3022   43.368   6.0719 -0.6619987 6.911738 
1 1 1   16   20   16 o   43.912   3.4304   17.992   2.5656   16.639   2.8951   22.940   5.5373   40.582   3.5671   47.242   5.8606 -6.660160 6.860845 
1 1 1   16   20   17 o   80.540   3.4030   65.616   5.2409   64.353   6.4940   67.975   8.8754   79.658   4.0762   81.422   5.4503 -1.763939 6.805928 
1 1 1   16   20   18 o   12.993   3.9049  -0.5483   1.9534   1.5736   2.4760  -4.0458   3.1788   15.033   5.8005   10.954   5.2295 4.079353 7.809867 
1 1 1   16   20   19 o  120.891   3.2933  146.547   6.9109  144.048   7.9651  154.155   13.901  119.414   3.3351  122.367   5.6799 -2.952736 6.586608 
1 1 1   16   20   20 o   73.312   3.4726   61.711   3.8234   66.118   4.2910   44.735   8.4222   81.038   2.6475   65.587   6.4207 15.45123 6.945107 
1 1 1   16   20   21 o   28.173   3.9970   10.334   1.7521   11.642   1.9597   5.1285   3.9107   33.967   2.8848   22.379   7.4553 11.58789 7.994009 
1 1 1   16   20   22 o   28.653   3.6042   6.9810   1.4558   6.3413   1.5602   11.288   4.0482   25.035   3.1160   32.272   6.5002 -7.236979 7.208481 
1 1 1   16   20   23 f   54.627   4.9354   27.485   4.2983   25.011   4.7252   39.350   10.348   49.297   4.7926   59.957   8.6292 -10.66002 9.870795 
1 1 1   16   20   24 o   18.908   5.9375  -2.9568   2.9300  -4.2256   3.1173   6.6566   8.5809   10.608   5.0919   27.207   10.728 -16.59838 11.87494 
1 1 1   16   20   25 o   80.915   4.4001   67.538   5.8493   66.352   6.5940   71.914   12.670   80.494   4.0960   81.336   7.7889 -0.8423233 8.800227 
1 1 1   16   20   26 o   52.802   4.2334   30.242   4.3264   25.747   6.6747   33.499   5.6815   48.891   6.8261   56.713   5.0091 -7.821465 8.466784 
1 1 1   16   20   27 o   68.382   4.1506   49.695   5.5424   48.502   8.7588   50.492   7.1576   67.258   6.5113   69.506   5.1489 -2.248024 8.301157 
1 1 1   16   20   28 o   46.525   4.8023   23.324   4.4330   25.720   6.8092   21.562   5.8401   48.438   7.0288   44.612   6.5455 3.826920 9.604541 
1 1 1   16   20   29 o   27.350   4.9643   9.6393   3.0524   2.5033   5.6352   12.603   3.6313   20.219   8.4174   34.482   5.2655 -14.26296 9.928665 
1 1 1   16   20   30 o   42.994   3.3710   19.990   2.7971   14.867   4.0776   24.542   3.8441   37.307   5.4649   48.681   3.9483 -11.37435 6.741959 
1 1 1   16   20   31 o   18.029   4.4298   0.3102   2.4823   7.6747   3.9132  -4.6482   3.2109   25.638   7.2869   10.421   5.0392 15.21693 8.859570 
1 1 1   16   20   32 o   24.126   5.1966   6.5463   2.6720   8.3102   4.3616   5.4866   3.3807   26.348   7.7599   21.903   6.9138 4.445927 10.39313 
1 1 1   16   20   33 o   30.452   4.7264   10.264   2.9004   15.348   4.4555   6.5252   3.8209   37.356   5.9636   23.548   7.3342 13.80790 9.452804 
1 1 1   16   20   34 o   45.812   3.6628   22.780   3.3461   22.341   4.8867   23.168   4.5914   45.241   5.4008   46.383   4.9494 -1.142235 7.325631 
1 1 1   16   20   35 o   13.755   4.2671  -0.0911   2.2877  -1.2596   3.4111   0.8643   3.0842   13.016   5.9270   14.494   6.1402 -1.478200 8.534149 
1 1 1   16   20   36 o   19.813   5.6224   3.8136   3.2978   3.9831   4.0444   3.4772   5.6966   19.461   7.4380   20.165   8.4334 -0.7039089 11.24482 
1 1 1   16   20   37 o   20.778   4.8699   4.8806   2.5523   2.1002   3.5807   7.7520   3.6389   16.511   6.7749   25.045   6.9975 -8.533600 9.739874 
1 1 1   16   20   38 o   16.535   4.9633   1.7126   2.7444   0.9840   3.4133   3.0451   4.6157   14.809   6.3723   18.261   7.6112 -3.451738 9.926553 
1 1 1   16   20   39 o   13.960   4.3173   0.4382   2.2646   0.7184   2.8996  -0.0000   3.6261   13.726   5.8886   14.194   6.3150 -0.4682865 8.634519 
1 1 1   16   20   40 o   19.174   4.9414   4.5737   2.6110   2.1943   4.0984   6.1992   3.3875   16.567   7.0505   21.781   6.9254 -5.214437 9.882895 
1 1 1   16   20   41 o   25.600   5.1521   8.8215   2.7538   8.5257   4.2602   9.0339   3.6091   24.752   7.7515   26.449   6.7891 -1.697170 10.30421 
1 1 1   16   21    0 o   34.364   3.9579   12.634   3.5876   12.634   3.5876   12.634   3.5876   34.364   5.5974   34.364   5.5974 -0.000000 0.000000 
1 1 1   16   21    1 o  114.714   2.9353  132.852   6.7239  142.915   9.6045  123.179   9.4164  119.004   4.0354  110.424   4.2637 8.580093 5.870578 
1 1 1   16   21    2 o   41.050   3.8772   17.168   3.1764   18.283   4.4669   16.027   4.5179   42.428   5.2640   39.672   5.6940 2.756096 7.754489 
1 1 1   16   21    3 o   50.626   3.3081   25.990   3.3379   28.631   4.7422   23.397   4.6990   53.208   4.4563   48.044   4.8903 5.163364 6.616196 
1 1 1   16   21    4 o   80.004   2.7324   65.291   4.1966   67.330   5.2916   61.835   6.8893   81.809   3.2341   78.200   4.4049 3.609009 5.464713 
1 1 1   16   21    5 o   83.995   2.9899   71.349   5.0162   72.675   6.9581   69.915   7.2381   84.834   4.1010   83.157   4.3521 1.677246 5.979885 
1 1 1   16   21    6 o   35.438   4.3640   13.218   2.9051   6.8590   3.9281   20.894   4.3159   25.470   7.3206   45.407   4.7526 -19.93655 8.728030 
1 1 1   16   21    7 o   62.869   3.2495   38.304   3.6720   36.252   4.2808   44.020   7.1436   59.977   3.5687   65.760   5.4315 -5.782692 6.498995 
1 1 1   16   21    8 o   45.152   3.4246   20.771   3.0371   21.146   3.9611   20.236   4.7309   45.714   4.3324   44.590   5.3049 1.124767 6.849235 
1 1 1   16   21    9 o   49.487   2.9986   25.091   2.7994   25.756   3.4567   23.825   4.7717   50.554   3.4189   48.421   4.9273 2.132965 5.997247 
1 1 1   16   21   10 f   37.560   3.3530   14.347   2.3834   14.382   2.9343   14.279   4.0861   37.724   3.8892   37.397   5.4631 0.3267365 6.706048 
1 1 1   16   21   11 o   71.875   2.7434   52.034   3.7540   51.610   4.6380   52.839   6.3923   71.569   3.2402   72.181   4.4279 -0.6119766 5.486883 
1 1 1   16   21   12 o   86.439   2.7234   75.313   4.4645   74.866   5.4955   76.179   7.6564   86.208   3.1873   86.670   4.4170 -0.4616165 5.446875 
1 1 1   16   21   13 o   71.540   2.8343   53.208   3.8405   56.769   4.8202   47.017   6.3550   75.059   3.2110   68.021   4.6714 7.038002 5.668515 
1 1 1   16   21   14 o   44.599   3.0287   20.706   2.4311   21.454   2.8998   18.936   4.4597   46.139   3.1425   43.060   5.1785 3.078388 6.057402 
1 1 1   16   21   15 o   50.102   2.9602   26.206   2.6326   27.151   3.1136   23.835   4.9303   51.910   2.9990   48.293   5.1046 3.617081 5.920382 
1 1 1   16   21   16 o   12.521   3.9436  -0.9726   1.9917  -0.5071   2.6716  -1.5549   2.9881   12.659   5.5427   12.384   5.6112 0.2744188 7.887152 
1 1 1   16   21   17 o   54.424   3.0563   32.796   2.8471   36.080   3.3715   24.632   5.3158   59.856   2.8163   48.993   5.4250 10.86230 6.112519 
1 1 1   16   21   18 o   22.161   4.5964   5.2935   2.1917   6.1141   2.8398   4.0848   3.4468   23.873   5.9598   20.449   6.9992 3.424307 9.192838 
1 1 1   16   21   19 o   42.371   2.9401   17.116   2.3668   14.873   2.8583   22.010   4.2212   38.301   3.7314   46.441   4.5447 -8.139935 5.880250 
1 1 1   16   21   20 o   30.528   4.0297   9.3384   1.9133   9.0283   2.1212   10.692   4.4315   29.836   3.5547   31.221   7.2330 -1.384634 8.059329 
1 1 1   16   21   21 o   43.118   3.0678   18.780   2.2239   18.579   2.5298   19.467   4.6654   42.875   2.9502   43.360   5.3798 -0.4853249 6.135659 
1 1 1   16   21   22 o   29.375   5.9535   6.9558   1.6680   6.7738   1.6958   12.369   9.2476   25.848   3.2804   32.903   11.446 -7.054502 11.90704 
1 1 1   16   21   23 o   53.482   5.7061   30.976   4.4824   30.676   4.9483   32.347   10.582   54.600   4.5314   52.364   10.474 2.236225 11.41220 
1 1 1   16   21   24 o   51.481   4.9496   22.342   3.8819   19.545   4.1919   39.176   10.285   43.489   4.8195   59.472   8.6467 -15.98320 9.899170 
1 1 1   16   21   25 f   43.862   6.9060   20.758   6.0582   20.758   6.0582  ?   ?    43.862   6.9060  ?   ?       ?      ? 
1 1 1   16   21   26 o   21.109   5.7158   3.8413   3.3551   4.8535   5.0714   3.0535   4.4743   22.479   8.3961   19.738   7.7581 2.740789 11.43159 
1 1 1   16   21   27 f   25.048   5.2713   4.9111   3.5001   13.959   5.3833  -1.7142   4.6066   34.751   7.9193   15.345   6.9592 19.40574 10.54253 
1 1 1   16   21   28 o   44.830   5.0813   22.662   4.3676   21.551   6.6843   23.490   5.7696   43.068   8.0585   46.591   6.1917 -3.522942 10.16256 
1 1 1   16   21   29 o   23.637   5.5636   5.8403   2.8783   4.8950   3.4341   8.0727   5.2773   21.110   6.9863   26.163   8.6606 -5.053091 11.12717 
1 1 1   16   21   30 o   25.061   5.3138   7.3036   3.0944   10.331   4.2275   3.8094   4.5417   29.836   7.1642   20.285   7.8500 9.550648 10.62766 
1 1 1   16   21   31 o   25.950   5.3516   8.0490   2.9304   8.3584   3.8013   7.5957   4.6006   26.707   7.0229   25.193   8.0769 1.514187 10.70315 
1 1 1   16   21   32 o   44.191   3.5977   20.768   3.1365   21.836   4.8953   20.024   4.0851   44.934   5.4472   43.449   4.7011 1.485577 7.195309 
1 1 1   16   21   33 o   49.998   3.3765   26.646   3.3423   21.976   4.5865   31.932   4.8805   45.127   5.0818   54.870   4.4474 -9.743076 6.753070 
1 1 1   16   21   34 o   15.483   4.5501   1.2594   2.3391   0.2773   3.2072   2.3754   3.4190   14.083   6.1196   16.882   6.7352 -2.798923 9.100164 
1 1 1   16   21   35 o   35.622   6.0086   15.716   4.3240   10.163   5.6412   23.628   6.7329   27.617   8.9528   43.626   8.0164 -16.00849 12.01730 
1 1 1   16   21   36 o   17.533   4.1273   1.7568   2.2835   7.0425   3.1606  -4.0155   3.3028   24.269   6.4138   10.796   5.1965 13.47301 8.254674 
1 1 1   16   21   37 f   11.067   3.6816  -2.5990   2.1428  -4.1471   3.1146  -1.2078   2.9527   10.211   4.9421   11.924   5.4582 -1.712865 7.363123 
1 1 1   16   21   38 o   19.913   4.9126   4.5784   2.6768   7.2087   3.5540   1.1301   4.0692   23.919   6.9922   15.907   6.9024 8.011276 9.825189 
1 1 1   16   21   39 o   17.143   4.5081   1.3223   2.4139  -2.6420   3.1171   7.2614   3.8154   11.013   5.2295   23.272   7.3447 -12.25927 9.016242 
1 1 1   16   21   40 o   14.418   4.5319   0.3900   2.6038   0.2978   3.9905   0.4584   3.4360   14.733   6.5877   14.103   6.2254 0.6302328 9.063805 
1 1 1   16   21   41 o   42.888   5.5523   18.498   3.9253   42.144   9.3092   13.385   4.3290   53.914   8.6333   31.862   6.9842 22.05172 11.10464 
1 1 1   16   22    0 o   81.002   2.9306   66.469   6.6770   66.469   6.6770   66.469   6.6770   81.002   4.1445   81.002   4.1445 -0.000000 0.000000 
1 1 1   16   22    1 o  113.021   2.9469  129.117   6.6589  124.912   9.3933  133.364   9.4410  111.155   4.2253  114.888   4.1088 -3.733269 5.893703 
1 1 1   16   22    2 o   98.306   2.9794   97.920   5.8439  104.102   8.1889   91.505   8.3424  101.519   4.0332   95.093   4.3864 6.426636 5.958809 
1 1 1   16   22    3 o  103.708   2.9070  108.732   6.0243  103.143   8.4932  114.392   8.5463  101.000   4.2046  106.416   4.0155 -5.416328 5.814017 
1 1 1   16   22    4 o   70.231   3.0771   50.083   4.3078   52.945   5.9766   46.987   6.2147   72.369   4.1293   68.094   4.5633 4.274796 6.154262 
1 1 1   16   22    5 o  155.894   3.1288  246.267   9.7497  255.503   13.780  237.008   13.796  158.861   4.3371  152.927   4.5107 5.934326 6.257568 
1 1 1   16   22    6 o   92.252   2.9386   86.132   5.4132   79.958   7.6021   92.483   7.7100   88.866   4.2773   95.639   4.0308 -6.773209 5.877290 
1 1 1   16   22    7 o   93.018   2.9864   87.682   5.5350   97.505   7.9063   78.240   7.7514   98.184   4.0262   87.852   4.4116 10.33237 5.972704 
1 1 1   16   22    8 o   72.238   3.5130   53.033   4.8228   52.860   5.9562   53.363   8.2181   72.263   4.1212   72.212   5.6903 0.5170441E-01 7.025938 
1 1 1   16   22    9 o   57.195   2.8689   33.583   3.1379   34.864   3.9464   31.380   5.1742   58.807   3.3554   55.583   4.6544 3.223625 5.737802 
1 1 1   16   22   10 o   61.769   2.8050   38.823   3.3090   39.398   4.1276   37.788   5.5355   62.521   3.3010   61.017   4.5361 1.503719 5.610003 
1 1 1   16   22   11 o   47.315   3.0352   21.982   2.6921   20.743   3.2400   24.745   4.8382   45.328   3.5739   49.301   4.9068 -3.972885 6.070393 
1 1 1   16   22   12 o   40.432   3.0512   15.625   2.2457   14.394   2.6285   18.954   4.3214   37.758   3.4807   43.106   5.0124 -5.348797 6.102455 
1 1 1   16   22   13 o   35.478   4.0977   15.221   2.3237   17.438   2.7293   9.3815   4.4301   41.571   3.2828   29.385   7.5091 12.18530 8.195350 
1 1 1   16   22   14 o  107.128   2.5725  117.300   5.1250  119.527   6.2320  112.646   9.0080  108.946   2.8601  105.310   4.2769 3.635696 5.145082 
1 1 1   16   22   15 o  102.949   2.9630  107.412   6.0923   99.843   8.4305  115.685   8.8138   99.137   4.2520  106.760   4.1278 -7.623421 5.926068 
1 1 1   16   22   16 o   62.675   3.1645   39.792   3.9485   37.952   5.2910   42.106   5.9319   61.084   4.3309   64.266   4.6151 -3.182701 6.328981 
1 1 1   16   22   17 o   14.415   3.8826   1.6125   1.5148   2.2906   1.7358  -0.5531   3.1020   15.206   4.9670   13.624   5.9687 1.582851 7.765121 
1 1 1   16   22   18 o   19.367   4.5894   3.6155   2.0624   3.0484   2.6539   4.4801   3.2768   17.820   6.1383   20.915   6.8245 -3.094881 9.178901 
1 1 1   16   22   19 o  102.810   2.7536  108.190   5.4450  109.900   6.8567  105.271   8.9590  104.173   3.2910  101.447   4.4156 2.725883 5.507137 
1 1 1   16   22   20 o   95.507   4.0922   92.229   5.7452   90.924   6.2639   99.146   14.419   94.717   3.3067   96.297   7.4866 -1.580093 8.184314 
1 1 1   16   22   21 o   54.126   5.1235   29.446   2.8058   29.063   2.9140   34.320   10.394   53.649   2.7158   54.602   9.8806 -0.9526482 10.24708 
1 1 1   16   22   22 o   68.139   4.4287   45.524   3.3769   44.815   3.5249   53.441   11.777   66.615   2.6457   69.663   8.4531 -3.048363 8.857431 
1 1 1   16   22   23 o   57.433   3.3489   33.894   3.8368   31.589   5.2060   36.635   5.6767   55.318   4.7056   59.548   4.7665 -4.230289 6.697890 
1 1 1   16   22   24 o   29.030   6.7572   8.6027   3.4389   8.3386   3.6610   10.584   10.026   27.346   6.7304   30.715   11.719 -3.368647 13.51444 
1 1 1   16   22   25 o   48.613   4.6783   25.552   4.4355   24.554   6.9920   26.224   5.7377   47.404   7.3749   49.821   5.7583 -2.417130 9.356640 
1 1 1   16   22   26 o   46.319   4.7603   22.669   4.3440   27.617   6.8990   19.418   5.5917   50.319   6.8553   42.319   6.6065 7.999874 9.520566 
1 1 1   16   22   27 o   53.655   3.5239   29.368   3.7118   25.525   4.7281   35.542   5.9924   49.326   4.7928   57.985   5.1672 -8.659664 7.047705 
1 1 1   16   22   28 o   91.783   3.3298   88.545   6.1086   90.529   8.5612   86.488   8.7186   92.926   4.6065   90.640   4.8095 2.286057 6.659621 
1 1 1   16   22   29 o   32.307   5.6513   11.649   3.5718   8.9168   4.4795   16.418   5.9184   27.465   7.7931   37.148   8.1863 -9.683119 11.30256 
1 1 1   16   22   30 o   30.505   5.4006   11.109   3.2865   10.916   4.5204   11.324   4.7866   30.306   7.4910   30.703   7.7815 -0.3972397 10.80121 
1 1 1   16   22   31 o   39.089   4.7606   17.035   3.6121   14.416   4.7898   20.488   5.5000   35.239   7.0453   42.938   6.4046 -7.699265 9.521236 
1 1 1   16   22   32 o   41.566   4.2490   18.950   3.4846   17.937   4.5273   20.423   5.4582   40.491   5.5905   42.641   6.4002 -2.149929 8.497979 
1 1 1   16   22   33 o   20.281   5.5879   3.1835   3.1521   1.1560   3.8176   7.5265   5.5873   16.016   6.8101   24.546   8.8611 -8.529839 11.17570 
1 1 1   16   22   34 o   20.118   5.3944   4.4614   2.9294   5.2350   3.4174   2.3181   5.6884   21.071   6.9693   19.165   8.2358 1.905668 10.78881 
1 1 1   16   22   35 o   12.484   4.0883  -1.9792   2.4037  -1.3282   3.6990  -2.4550   3.1623   13.453   6.1385   11.515   5.4016 1.937877 8.176677 
1 1 1   16   22   36 o   46.974   3.5898   24.500   3.3128   19.333   4.6018   30.059   4.7729   41.355   5.5637   52.593   4.5377 -11.23746 7.179525 
1 1 1   16   22   37 o   16.401   4.6142   2.4320   2.3573   3.6282   2.9423   0.2878   3.9392   17.877   6.4325   14.926   6.6171 2.950888 9.228409 
1 1 1   16   22   38 o   41.581   3.7291   19.573   3.0281   14.781   4.1396   25.088   4.4412   35.576   5.8179   47.585   4.6666 -12.00878 7.458238 
1 1 1   16   22   39 o   12.905   4.0913  -0.8449   2.2764   1.5319   3.2645  -3.0946   3.1760   14.974   6.3290   10.836   5.1864 4.137781 8.182578 
1 1 1   16   22   40 o   28.612   6.5706   0.0000   0.0000  ?   ?    10.440   3.6828  ?   ?    28.612   6.5706      ?      ? 
1 1 1   16   23    0 o   73.586   3.1324   55.110   6.4705   55.110   6.4705   55.110   6.4705   73.586   4.4299   73.586   4.4299 -0.000000 0.000000 
1 1 1   16   23    1 o   74.864   3.0821   56.812   4.6141   57.923   6.5290   55.705   6.5216   75.604   4.3179   74.123   4.3992 1.480301 6.164139 
1 1 1   16   23    2 o   33.749   4.3305   12.041   2.8109   8.5816   3.9232   15.690   4.0295   28.256   6.9751   39.241   5.1343 -10.98453 8.660998 
1 1 1   16   23    3 o   25.222   4.8876   6.7646   2.5807   5.1504   3.6359   8.4036   3.6637   22.439   7.1789   28.005   6.6345 -5.566219 9.775194 
1 1 1   16   23    4 o   57.675   3.4031   33.918   3.9131   36.413   5.4800   31.323   5.5894   59.891   4.5750   55.460   5.0392 4.431141 6.806196 
1 1 1   16   23    5 f  105.613   2.9422  112.934   6.2131  109.627   8.7479  116.300   8.8259  104.039   4.2041  107.186   4.1171 -3.147446 5.884316 
1 1 1   16   23    6 o   45.363   3.6024   20.878   3.2601   18.991   4.4630   23.036   4.7735   43.163   5.1699   47.563   5.0181 -4.400455 7.204810 
1 1 1   16   23    7 o   42.661   3.8056   18.539   3.2424   17.278   4.4709   19.939   4.7094   41.126   5.4357   44.197   5.3277 -3.071606 7.611227 
1 1 1   16   23    8 f   34.729   4.6890   12.935   3.0611   13.646   3.8620   11.733   5.0204   36.560   5.2817   32.897   7.7492 3.663136 9.377944 
1 1 1   16   23    9 o   25.206   4.6681   6.9676   2.4200   8.4002   3.2052   5.0682   3.6906   28.101   5.8917   22.311   7.2423 5.790150 9.336130 
1 1 1   16   23   10 o   44.908   3.1224   20.291   2.6605   19.869   3.2658   21.124   4.5876   44.329   3.6837   45.488   5.0427 -1.159317 6.244843 
1 1 1   16   23   11 o   21.377   4.5673   4.1723   1.9349   3.3276   2.2557   6.5246   3.7643   18.034   5.6389   24.720   7.1863 -6.685917 9.134547 
1 1 1   16   23   12 o   96.534   2.6498   95.971   4.6923   98.661   5.6579   90.044   8.3981   98.980   2.8581   94.087   4.4629 4.893013 5.299639 
1 1 1   16   23   13 o   95.995   2.5519   93.218   4.5654   93.240   5.5344   93.171   8.0765   96.211   2.8762   95.780   4.2162 0.4319077 5.103801 
1 1 1   16   23   14 f   29.207   3.9362   7.8805   1.9949   6.5800   2.2951   11.900   4.0349   25.003   4.7609   33.411   6.2696 -8.407171 7.872306 
1 1 1   16   23   15 f   38.817   3.7441   15.562   2.8857   16.568   3.9425   14.401   4.2354   40.249   4.8976   37.385   5.6645 2.863796 7.488198 
1 1 1   16   23   16 o   92.718   2.6924   90.381   4.5063   95.170   5.4126   79.561   8.1352   97.177   2.7849   88.259   4.6087 8.917732 5.384789 
1 1 1   16   23   17 o   65.975   2.7206   45.337   3.2861   47.136   3.9709   41.427   5.8532   68.334   2.9055   63.616   4.6005 4.718235 5.441173 
1 1 1   16   23   18 o   37.116   5.7534   19.528   2.7453   20.722   2.8853   8.1196   8.9202   45.243   3.1887   28.989   11.056 16.25376 11.50671 
1 1 1   16   23   19 o   44.766   6.3062   21.154   3.9402   20.657   4.2463   24.235   10.569   44.823   4.7367   44.709   11.689 0.1140594 12.61247 
1 1 1   16   23   20 o   46.612   6.1932   25.977   3.2267   26.378   3.3900   22.111   10.525   50.975   3.3252   42.250   11.932 8.725136 12.38635 
1 1 1   16   23   21 o   88.811   4.0005   70.488   4.3322   67.626   4.5432   99.166   14.382   81.789   2.7774   95.832   7.5035 -14.04261 8.001029 
1 1 1   16   23   22 o   20.010   4.1979   4.6307   1.8030   5.5140   2.0719   1.8745   3.6600   22.709   4.7188   17.311   6.9442 5.398094 8.395747 
1 1 1   16   23   23 o   61.338   4.8335   31.838   3.7083   29.662   3.8880   53.761   12.341   53.874   3.6084   68.803   8.9684 -14.92876 9.667079 
1 1 1   16   23   24 o   26.360   7.2480   3.0000   4.0907   0.9305   4.4026   16.073   11.065   17.344   7.3413   35.376   12.500 -18.03133 14.49597 
1 1 1   16   23   25 o   27.356   6.0976   8.5764   3.6790   9.8302   5.7389   7.7017   4.7935   28.803   8.9920   25.910   8.2383 2.893206 12.19528 
1 1 1   16   23   26 o   29.497   5.1930   9.9507   2.9952   9.6289   3.8188   10.465   4.8282   29.161   6.6869   29.834   7.9470 -0.6725807 10.38597 
1 1 1   16   23   27 o   64.967   3.6028   44.704   4.6807   44.564   6.5614   44.848   6.6792   64.892   5.0556   65.043   5.1345 -0.1501312 7.205697 
1 1 1   16   23   28 o   19.528   5.3552   3.2486   3.0715   4.8118   4.2164   1.4810   4.4835   21.356   7.6988   17.700   7.4460 3.655664 10.71045 
1 1 1   16   23   29 o   43.669   4.8381   21.134   4.1824   19.305   5.4627   23.724   6.5018   41.614   6.5636   45.725   7.1097 -4.111008 9.676160 
1 1 1   16   23   30 o   23.034   5.0311   5.0512   2.8656   1.0434   3.7414   10.738   4.4569   16.008   6.7712   30.061   7.4430 -14.05310 10.06218 
1 1 1   16   23   31 o   22.228   5.7577   5.4386   3.2839   4.7438   4.2049   6.5249   5.2577   20.883   7.6724   23.574   8.5872 -2.690685 11.51550 
1 1 1   16   23   32 o   35.024   4.9369   11.355   3.2728   5.8413   3.8361   26.100   6.2736   22.196   7.3839   47.852   6.5552 -25.65533 9.873872 
1 1 1   16   23   33 o   14.744   4.7554  -1.1500   2.7423  -1.7574   3.2068   0.5030   5.2904   12.176   5.6202   17.313   7.6727 -5.136428 9.510834 
1 1 1   16   23   34 o   16.989   5.1798   1.0063   2.8233   0.1989   3.2730   3.3531   5.5804   14.060   6.1457   19.918   8.3397 -5.858661 10.35955 
1 1 1   16   23   35 o   30.883   5.8367   9.5317   4.0352   2.7766   4.8436   24.855   7.2950   18.459   7.7511   43.307   8.7287 -24.84774 11.67345 
1 1 1   16   23   36 o   17.796   5.2086   2.4624   3.2452   4.9475   4.2086  -1.1819   5.0966   20.205   7.6267   15.387   7.0958 4.817847 10.41715 
1 1 1   16   23   37 o   31.332   6.3696   14.127   4.2049   14.043   5.9273   14.212   5.9663   31.248   8.9963   31.416   9.0197 -0.1680813 12.73919 
1 1 1   16   23   38 o   18.021   5.0623   3.6149   2.6765   4.0386   4.2707   3.3408   3.4346   18.673   7.4967   17.370   6.8048 1.303352 10.12458 
1 1 1   16   23   39 f   41.601   5.5563   0.0000   0.0000  ?   ?    20.213   4.6230  ?   ?    41.601   5.5563      ?      ? 
1 1 1   16   24    0 o   54.750   3.4593   30.945   5.2760   30.945   5.2760   30.945   5.2760   54.750   4.8922   54.750   4.8922 -0.000000 0.000000 
1 1 1   16   24    1 o   46.352   3.4242   21.430   3.1399   17.825   4.1423   26.299   4.8141   41.841   4.9500   50.862   4.7326 -9.020245 6.848347 
1 1 1   16   24    2 o   49.115   3.5436   24.764   3.4522   27.433   4.7847   21.865   4.9857   51.967   4.6036   46.262   5.3885 5.705616 7.087279 
1 1 1   16   24    3 o   28.049   4.8455   8.6309   2.7841   5.3927   4.0537   11.522   3.8304   23.087   7.5905   33.012   6.0251 -9.924936 9.691064 
1 1 1   16   24    4 o  111.328   2.9773  125.632   6.6289  125.987   9.3372  125.271   9.4126  111.495   4.1872  111.161   4.2338 0.3338470 5.954647 
1 1 1   16   24    5 f   34.489   4.6143   12.957   3.0565   7.6976   4.3305   18.179   4.3146   26.773   7.6837   42.205   5.1116 -15.43216 9.228573 
1 1 1   16   24    6 o   68.023   3.1281   46.980   4.2544   48.614   6.0911   45.424   5.9448   69.183   4.4022   66.864   4.4454 2.318451 6.256291 
1 1 1   16   24    7 f   56.990   4.2895   28.154   4.1701   24.009   4.6652   44.634   9.3018   48.534   4.8061   65.446   7.1065 -16.91180 8.579080 
1 1 1   16   24    8 o   64.817   4.3156   43.348   5.5767   43.243   8.2104   43.439   7.5983   64.662   6.3487   64.971   5.8475 -0.3091278 8.631252 
1 1 1   16   24    9 o  108.984   4.2026  121.900   9.1341  128.609   13.553  116.316   12.364  111.652   6.0692  106.316   5.8148 5.335922 8.405186 
1 1 1   16   24   10 o   23.806   4.4671   6.2281   2.0797   6.7012   2.4971   5.1570   3.7574   25.163   5.1396   22.449   7.3077 2.713665 8.934145 
1 1 1   16   24   11 o   29.230   4.2080   9.9312   2.2229   11.492   2.6881   6.5557   3.9535   33.661   3.9928   24.798   7.4085 8.863119 8.415973 
1 1 1   16   24   12 o  111.211   2.5458  123.877   5.3088  121.544   6.4415  128.818   9.3733  109.814   2.9329  112.607   4.1620 -2.792282 5.091540 
1 1 1   16   24   13 f   33.095   3.7947   11.622   2.1661   11.868   2.5559   10.998   4.0805   34.223   3.7342   31.966   6.6072 2.257545 7.589403 
1 1 1   16   24   14 o  117.034   3.0437  139.827   7.1071  146.695   9.8918  132.499   10.218  120.102   4.1181  113.967   4.4829 6.134758 6.087306 
1 1 1   16   24   15 o   55.438   2.7641   28.822   2.8391   25.286   3.3481   37.874   5.3565   49.978   3.3495   60.899   4.3979 -10.92063 5.528177 
1 1 1   16   24   16 o   26.922   5.0429   9.1167   2.3025   9.9391   2.4494   2.8721   6.7492   31.240   3.9204   22.605   9.2927 8.635069 10.08581 
1 1 1   16   24   17 o   28.801   5.5615   9.3971   2.2548   9.6575   2.3481   6.3153   8.0788   30.801   3.8118   26.802   10.449 3.999176 11.12293 
1 1 1   16   24   18 o   43.821   5.2961   21.413   2.7871   21.566   2.9583   20.199   8.3127   46.129   3.2065   41.513   10.095 4.616093 10.59227 
1 1 1   16   24   19 o   29.495   6.2006   8.8834   2.4997   8.9094   2.5817   8.4931   9.9974   29.452   4.3829   29.539   11.601 -0.8661270E-01 12.40130 
1 1 1   16   24   20 o   30.471   3.6060   8.5607   1.8649   7.4627   2.1137   12.419   3.9624   27.025   3.9106   33.918   6.0596 -6.892729 7.211959 
1 1 1   16   24   21 o   77.154   3.0620   60.910   4.6334   59.366   5.9625   63.263   7.3618   76.131   3.9160   78.178   4.7084 -2.046890 6.124038 
1 1 1   16   24   22 o   45.176   3.2306   19.943   2.5653   18.728   2.9502   23.708   5.1945   42.848   3.4426   47.503   5.4676 -4.654659 6.461101 
1 1 1   16   24   23 f   42.484   5.9388   17.090   2.4462   16.598   2.5187   25.275   10.273   40.397   3.1174   44.572   11.461 -4.175404 11.87762 
1 1 1   16   24   24 o   21.975   5.4142   4.3723   3.1356   8.3219   4.6748   1.1420   4.2278   26.795   8.0663   17.155   7.2242 9.640524 10.82845 
1 1 1   16   24   25 o   37.846   4.1530   15.093   3.1044   13.539   4.0218   17.385   4.8830   35.581   5.6517   40.112   6.0868 -4.530956 8.306047 
1 1 1   16   24   26 o   30.729   5.4082   10.961   3.3142   9.4465   4.4838   12.785   4.9208   28.349   7.7068   33.109   7.5895 -4.759554 10.81644 
1 1 1   16   24   27 o   13.615   4.4252  -2.4014   2.6693  -3.6379   3.3831  -0.3619   4.3450   11.438   5.4392   15.792   6.9818 -4.353641 8.850413 
1 1 1   16   24   28 o   53.728   3.8651   30.988   4.1226   29.735   5.4666   32.641   6.2777   52.671   5.1893   54.785   5.7294 -2.113827 7.730128 
1 1 1   16   24   29 o   17.022   4.9802   1.7452   2.7439   1.7724   3.6144   1.7080   4.2156   16.640   6.8138   17.403   7.2650 -0.7628040 9.960351 
1 1 1   16   24   30 o   37.089   4.9992   16.059   3.5975   16.762   4.8321   15.185   5.3886   38.774   6.2312   35.404   7.8192 3.369358 9.998390 
1 1 1   16   24   31 o   41.158   4.4905   19.618   3.4277   20.688   4.3533   17.871   5.5601   43.766   4.9734   38.551   7.4782 5.214886 8.980950 
1 1 1   16   24   32 o   24.188   5.4377   6.5572   3.0335   3.8170   3.8797   10.868   4.8661   19.150   7.2949   29.226   8.0660 -10.07605 10.87547 
1 1 1   16   24   33 f   26.825   6.0605   8.8225   3.9119   4.5979   5.2378   14.151   5.8826   20.919   8.3393   32.730   8.7963 -11.81096 12.12099 
1 1 1   16   24   34 o   19.122   5.5357   3.3086   3.4892   5.0293   4.5213   0.7748   5.4866   20.768   7.8856   17.475   7.7714 3.292343 11.07148 
1 1 1   16   24   35 o   17.938   7.4366   2.9215   4.3700   2.9215   4.3700  ?   ?    17.938   7.4366  ?   ?       ?      ? 
1 1 1   16   24   36 o   9.2758   4.5150  -4.0158   2.6755  -4.0158   2.6755  ?   ?    9.2758   4.5150  ?   ?       ?      ? 
1 1 1   16   24   37 o   23.796   5.7975   7.1548   3.0222   5.7966   3.5046   11.095   5.9692   21.052   7.0576   26.541   9.1997 -5.488829 11.59503 
1 1 1   16   24   38 o   14.461   4.4146   0.4360   2.5038  -2.5264   3.7610   2.7941   3.3555   12.299   5.7999   16.623   6.6570 -4.323488 8.829128 
1 1 1   16   24   39 o   26.195   6.0910   11.171   3.5918   9.6110   9.4648   11.433   3.8823   22.783   10.167   29.607   6.7101 -6.824352 12.18192 
1 1 1   16   25    0 o   32.042   5.5694   12.152   4.3663   12.152   4.3663   12.152   4.3663   32.042   7.8763   32.042   7.8763 -0.000000 0.000000 
1 1 1   16   25    1 o   32.978   4.5907   11.483   2.9561   7.0338   4.0288   16.672   4.3510   25.619   7.4303   40.337   5.3933 -14.71810 9.181359 
1 1 1   16   25    2 o   79.740   3.0467   64.779   4.8437   69.172   6.7644   60.156   6.9390   82.583   4.0955   76.898   4.5118 5.685059 6.093425 
1 1 1   16   25    3 o   28.773   4.9098   9.0549   2.8121   10.543   3.8449   7.3431   4.1236   31.417   6.3413   26.128   7.4976 5.289034 9.819668 
1 1 1   16   25    4 o   47.463   3.7299   23.102   3.5300   21.030   4.9825   25.190   5.0018   45.274   5.5026   49.652   5.0368 -4.378284 7.459757 
1 1 1   16   25    5 o   50.922   3.4034   26.450   3.4649   25.532   4.8832   27.380   4.9171   50.018   4.8814   51.825   4.7439 -1.807220 6.806864 
1 1 1   16   25    6 o   15.095   4.4335   0.5990   2.2075  -0.0401   2.9894   1.3654   3.2738   13.941   5.9800   16.249   6.5470 -2.307451 8.866986 
1 1 1   16   25    7 o   71.805   3.0137   52.350   4.3253   51.482   5.9944   53.293   6.2472   71.199   4.2097   72.412   4.3137 -1.213631 6.027338 
1 1 1   16   25    8 o   88.682   2.7913   80.141   4.8151   81.541   6.1662   77.953   7.7083   89.828   3.4322   87.535   4.4029 2.292839 5.582649 
1 1 1   16   25    9 o   31.973   5.2426   11.345   3.2911   12.962   4.3954   9.2822   4.9651   34.813   6.5534   29.133   8.1849 5.679691 10.48516 
1 1 1   16   25   10 o   24.156   5.4348   6.1829   3.0475   3.8295   4.7855   7.7884   3.9526   21.520   8.1299   26.792   7.2148 -5.272499 10.86958 
1 1 1   16   25   11 o   50.372   3.4536   25.906   3.4657   25.354   4.6774   26.577   5.1606   49.822   4.6940   50.922   5.0672 -1.099136 6.907293 
1 1 1   16   25   12 o   17.514   4.5654   2.6578   2.0335   3.0028   2.4484   1.8905   3.6515   17.510   5.8990   17.518   6.9693 -0.7616043E-02 9.130724 
1 1 1   16   25   13 o   26.082   4.9366   7.4699   2.6249   7.9942   3.4948   6.7913   3.9757   27.119   6.5152   25.045   7.4185 2.074049 9.873301 
1 1 1   16   25   14 o   70.296   4.1126   48.876   3.8447   48.026   4.1041   54.974   10.989   68.935   2.9768   71.658   7.6676 -2.722977 8.225116 
1 1 1   16   25   15 o   43.506   5.5034   20.061   2.8620   19.904   3.0232   21.417   8.8814   44.297   3.4125   42.715   10.464 1.581688 11.00681 
1 1 1   16   25   16 o   19.963   5.7205   2.6232   2.1910   2.6738   2.2752   1.9768   8.1274   16.600   5.6866   23.325   9.9277 -6.725042 11.44102 
1 1 1   16   25   17 o   18.329   5.2473   1.5541   1.8092   1.2848   1.8898   4.5099   6.2608   13.249   5.0785   23.409   9.1840 -10.15992 10.49464 
1 1 1   16   25   18 o   46.864   3.0316   22.011   2.5225   21.411   2.9371   23.697   4.9242   45.941   3.1967   47.788   5.1521 -1.847870 6.063222 
1 1 1   16   25   19 o   28.475   4.4426   11.190   2.3399   13.561   2.6624   3.1429   4.9054   36.465   3.6506   20.486   8.1005 15.97896 8.885139 
1 1 1   16   25   20 o   29.828   4.9999   10.332   2.9683   11.973   3.7353   7.5197   4.8898   33.750   5.5338   25.905   8.3291 7.845449 9.999878 
1 1 1   16   25   21 o   21.139   4.8633   3.7800   2.0349   2.8404   2.2932   7.2610   4.4137   16.846   5.7090   25.433   7.8749 -8.586914 9.726568 
1 1 1   16   25   22 o   48.825   4.8590   16.784   2.6569   15.245   2.7431   40.123   10.683   38.598   3.5534   59.052   9.0450 -20.45389 9.717967 
1 1 1   16   25   23 o   58.949   2.7730   32.635   2.9291   29.074   3.3787   43.410   5.8770   53.373   3.1651   64.525   4.5541 -11.15118 5.545956 
1 1 1   16   25   24 o   15.107   4.7050  -1.1864   2.8074   1.7718   4.3504  -3.2974   3.6751   17.889   7.4185   12.326   5.7891 5.563685 9.409982 
1 1 1   16   25   25 o   17.383   5.0396   1.0345   3.0295  -2.4864   4.4366   4.1105   4.1468   14.367   6.6234   20.399   7.5976 -6.031778 10.07927 
1 1 1   16   25   26 o   14.056   4.5483  -1.9276   2.8810  -2.6591   4.1201  -1.2277   4.0302   13.614   6.3168   14.499   6.5457 -0.8845301 9.096618 
1 1 1   16   25   27 o   29.644   5.7502   10.794   3.5051   11.365   4.5806   9.9878   5.4444   30.944   7.4745   28.343   8.7402 2.601767 11.50040 
1 1 1   16   25   28 o   19.130   5.3019   2.4308   3.2102   6.0109   4.5472  -1.1265   4.5327   22.906   8.0209   15.353   6.9360 7.553440 10.60387 
1 1 1   16   25   29 o   28.747   5.7626   11.545   3.9709   2.8198   7.4305   15.032   4.6980   21.487   9.3254   36.008   6.7725 -14.52056 11.52520 
1 1 1   16   25   30 o   39.997   6.7081   22.992   5.6381   13.937   9.1055   28.622   7.1802   30.546   11.282   49.447   7.2605 -18.90013 13.41619 
1 1 1   16   25   31 o   18.929   5.4525   1.6784   3.8848   6.5246   4.7927  -7.6063   6.6337   23.080   8.2191   14.778   7.1668 8.301368 10.90490 
1 1 1   16   25   32 o   41.818   5.7479   21.525   4.6794   15.453   6.3018   28.989   6.9865   33.968   9.0931   49.667   7.0333 -15.69876 11.49572 
1 1 1   16   25   33 o   17.973   5.1848   1.7108   2.7347  -0.0069   3.2251   6.1062   5.1590   13.675   6.0345   22.270   8.4329 -8.594996 10.36964 
1 1 1   16   25   34 f   29.464   6.3888   10.543   3.6588   10.543   3.6588  ?   ?    29.464   6.3888  ?   ?       ?      ? 
1 1 1   16   25   35 f   14.619   6.5976  -0.3863   4.0905  -0.3863   4.0905  ?   ?    14.619   6.5976  ?   ?       ?      ? 
1 1 1   16   25   36 o   29.867   6.1242   13.414   3.9132   14.267   4.9401   11.978   6.4113   32.536   7.7017   27.199   9.5241 5.336918 12.24841 
1 1 1   16   25   37 o   15.681   4.9657   0.3595   3.0328  -0.7249   3.7205   2.5073   5.2360   13.514   6.1635   17.847   7.7875 -4.333366 9.931436 
1 1 1   16   25   38 o   23.033   6.6115   8.6632   5.4438   0.4392   9.2055   13.086   6.7507   18.722   8.9292   27.344   9.7530 -8.622253 13.22309 
1 1 1   16   26    0 o   31.109   5.6338   11.591   4.2780   11.591   4.2780   11.591   4.2780   31.109   7.9675   31.109   7.9675 -0.000000 0.000000 
1 1 1   16   26    1 o   23.936   4.6362   6.3137   2.4000   3.5646   3.6885   8.3322   3.1606   19.925   7.1990   27.947   5.8441 -8.021315 9.272487 
1 1 1   16   26    2 o   28.104   5.0308   8.4607   2.8419   10.243   4.2106   6.9696   3.8515   30.763   6.9993   25.446   7.2281 5.316275 10.06163 
1 1 1   16   26    3 o   81.409   3.0182   67.379   4.9133   68.202   6.9107   66.537   6.9867   81.928   4.2176   80.891   4.3186 1.037003 6.036410 
1 1 1   16   26    4 o   24.810   5.0542   6.5301   2.7073   4.7016   3.7937   8.4277   3.8646   21.733   7.3430   27.886   6.9469 -6.153091 10.10835 
1 1 1   16   26    5 o  121.474   3.0649  150.130   7.4459  148.615   10.540  151.639   10.520  120.850   4.3609  122.099   4.3079 -1.248909 6.129890 
1 1 1   16   26    6 o   47.766   3.6546   23.302   3.4727   20.156   4.7694   26.853   5.0662   44.297   5.3835   51.235   4.9441 -6.938610 7.309297 
1 1 1   16   26    7 o   67.224   2.8831   45.510   3.8422   43.080   5.0555   48.834   5.9118   65.168   3.8788   69.280   4.2666 -4.112038 5.766208 
1 1 1   16   26    8 o   67.142   3.0381   47.778   3.9075   56.453   5.1857   36.380   5.9437   74.694   3.4713   59.591   4.9871 15.10291 6.076290 
1 1 1   16   26    9 o   34.077   4.4500   11.946   2.7649   11.351   3.3246   13.280   4.9793   33.267   4.9969   34.888   7.3648 -1.621216 8.899964 
1 1 1   16   26   10 o   65.449   4.2511   48.020   5.0449   34.248   8.3591   55.910   6.3272   56.862   7.3504   74.036   4.2731 -17.17393 8.502158 
1 1 1   16   26   11 o   28.589   5.6583   9.0488   2.9120   9.2949   3.2226   7.9535   6.7987   29.492   5.6656   27.685   9.7963 1.806686 11.31663 
1 1 1   16   26   12 o   51.564   4.8620   25.130   4.1253   23.062   4.5905   33.808   9.4040   47.349   4.8475   55.779   8.4297 -8.429707 9.724063 
1 1 1   16   26   13 o   43.708   5.1103   16.655   2.8823   15.453   3.0494   26.725   8.8263   38.941   3.9154   48.475   9.4408 -9.533829 10.22056 
1 1 1   16   26   14 o   51.846   4.6114   25.333   3.0648   24.461   3.2419   32.668   9.4011   49.111   3.3006   54.581   8.6119 -5.470493 9.222784 
1 1 1   16   26   15 o   83.765   2.7045   72.265   4.1091   73.240   4.8978   69.946   7.5510   85.091   2.8780   82.439   4.5798 2.652214 5.408964 
1 1 1   16   26   16 o   90.622   2.6856   84.719   4.4289   86.095   5.2950   81.514   8.0811   92.250   2.8699   88.994   4.5402 3.256035 5.371207 
1 1 1   16   26   17 o  105.954   2.7868  114.766   5.6566  114.686   7.0577  114.911   9.4588  106.241   3.3215  105.666   4.4758 0.5753632 5.573643 
1 1 1   16   26   18 o   19.873   4.7275   3.8237   1.8929   3.7305   2.1033   4.2206   4.3417   18.640   5.3566   21.107   7.7914 -2.466599 9.455060 
1 1 1   16   26   19 o   80.521   2.9445   67.158   4.4087   67.929   5.3558   65.536   7.7649   81.679   3.2785   79.362   4.8921 2.317215 5.889064 
1 1 1   16   26   20 o   14.330   4.2753   0.8097   1.7315   0.9390   1.9187   0.2427   4.0186   12.638   5.0445   16.021   6.9042 -3.382854 8.550686 
1 1 1   16   26   21 o   25.132   4.9536   6.9836   2.4011   6.8669   2.8175   7.2932   4.5894   24.958   5.7576   25.305   8.0625 -0.3463478 9.907241 
1 1 1   16   26   22 o   19.490   5.7873   2.3540   1.6411   2.3585   1.6652   2.2004   9.6827   15.094   4.8613   23.885   10.504 -8.790532 11.57468 
1 1 1   16   26   23 o   55.563   2.9474   31.374   2.8268   30.685   3.2487   33.520   5.7363   54.855   2.9612   56.271   5.0970 -1.416378 5.894757 
1 1 1   16   26   24 o   16.881   4.1050   1.1111   0.9118   0.7894   0.9381   6.5974   3.8742   9.7893   3.6201   23.974   7.3689 -14.18429 8.210085 
1 1 1   16   26   25 o   23.372   6.5694   3.3618   3.6403   11.308   8.7719   1.7085   4.0011   29.546   11.041   17.198   7.1220 12.34872 13.13871 
1 1 1   16   26   26 o   19.675   5.9679   1.8233   3.8973   3.2040   7.1358   1.2363   4.6525   21.812   9.2937   17.537   7.4892 4.275328 11.93573 
1 1 1   16   26   27 o   48.921   6.0825   32.964   5.0821   18.709   8.7597   40.196   6.2395   36.580   11.048   61.262   5.0924 -24.68283 12.16500 
1 1 1   16   26   28 o   42.210   6.7671   23.470   5.4048   21.843   9.5077   24.246   6.5696   38.589   11.481   45.831   7.1672 -7.241768 13.53429 
1 1 1   16   26   29 o   18.595   5.5163   1.9026   3.4711  -0.0000   4.5610   4.5212   5.3509   16.064   7.1211   21.126   8.4266 -5.061674 11.03261 
1 1 1   16   26   30 o   23.974   6.0891   6.2924   3.2132   5.3548   3.6284   9.7000   6.9174   21.290   7.1813   26.657   9.8356 -5.366802 12.17828 
1 1 1   16   26   31 o   21.897   5.6604   5.6832   3.2464   6.1577   4.4387   5.1374   4.7605   22.509   7.9204   21.285   8.0888 1.223652 11.32084 
1 1 1   16   26   32 o   26.386   5.7188   9.0755   3.2847   8.9591   4.3674   9.2271   4.9839   26.422   7.7599   26.350   8.4025 0.7142830E-01 11.43757 
1 1 1   16   26   33 o   39.187   5.9566   17.814   4.6685   17.814   4.6685  ?   ?    39.187   5.9566  ?   ?       ?      ? 
1 1 1   16   26   34 o   36.415   5.4307   15.462   3.6767   11.809   4.4576   23.236   6.5031   30.412   7.3907   42.418   7.9590 -12.00608 10.86132 
1 1 1   16   26   35 o   20.389   5.7314   4.6004   3.5183   2.0270   4.5275   8.5237   5.5903   16.871   7.3000   23.906   8.8377 -7.035139 11.46278 
1 1 1   16   26   36 o   23.158   5.9850   7.3785   3.6079   5.3006   4.7008   10.357   5.6281   20.283   7.9579   26.033   8.9417 -5.750456 11.97007 
1 1 1   16   26   37 o   16.690   5.5064  -0.1100   4.2054   0.8822   7.5337  -0.5592   5.0685   18.115   8.4577   15.264   7.0533 2.850546 11.01277 
1 1 1   16   27    0 o   25.893   6.0634   8.7784   3.9353   8.7784   3.9353   8.7784   3.9353   25.893   8.5749   25.893   8.5749 -0.000000 0.000000 
1 1 1   16   27    1 o   19.907   5.0659   3.4194   2.6435   1.7968   3.7009   5.1093   3.7771   17.497   6.9978   22.317   7.3269 -4.820364 10.13177 
1 1 1   16   27    2 o   28.281   5.2057   8.7413   3.0358   6.3652   4.2924   11.119   4.2940   24.540   7.7951   32.022   6.9018 -7.481821 10.41142 
1 1 1   16   27    3 o   22.137   4.8163   4.7887   2.4082   7.3982   3.6948   2.8613   3.1754   26.102   6.9514   18.173   6.6683 7.929321 9.632658 
1 1 1   16   27    4 o   89.410   3.0468   81.462   5.4453   81.117   7.5701   81.832   7.8386   89.240   4.2414   89.580   4.3752 -0.3402786 6.093619 
1 1 1   16   27    5 o   42.351   3.4159   18.014   2.8634   15.210   3.7674   21.849   4.4062   38.514   4.8909   46.187   4.7699 -7.673824 6.831810 
1 1 1   16   27    6 o   83.048   2.8385   69.883   4.6113   68.710   5.9128   71.705   7.3670   82.307   3.5919   83.789   4.3962 -1.482239 5.676976 
1 1 1   16   27    7 o   28.165   4.7285   11.038   3.1204   15.000   3.5169  -3.6204   6.7646   38.267   4.5952   18.063   8.2655 20.20442 9.456984 
1 1 1   16   27    8 o   65.038   3.9873   41.951   4.2852   40.483   4.8171   47.519   9.3811   63.078   3.8184   66.998   7.0011 -3.919468 7.974628 
1 1 1   16   27    9 o   57.035   5.2190   35.746   4.1556   36.137   4.5499   33.782   10.206   59.585   3.8179   54.484   9.7148 5.101040 10.43810 
1 1 1   16   27   10 o   35.091   6.8778   13.411   4.6549   13.411   4.6549  ?   ?    35.091   6.8778  ?   ?       ?      ? 
1 1 1   16   27   11 o   53.943   5.8255   35.321   4.6882   37.931   5.3149   26.170   9.9523   60.852   4.3670   47.033   10.802 13.81903 11.65097 
1 1 1   16   27   12 o   37.663   4.0423   14.807   3.0408   13.822   4.2595   15.830   4.3424   36.346   5.8597   38.980   5.5700 -2.634274 8.084654 
1 1 1   16   27   13 o   47.622   3.6413   23.692   3.4333   25.035   4.6322   22.056   5.1143   49.273   4.7006   45.971   5.5625 3.302208 7.282619 
1 1 1   16   27   14 o   46.267   3.6009   23.017   3.1550   25.445   4.0190   19.119   5.0931   49.872   4.0293   42.662   5.9692 7.210491 7.201782 
1 1 1   16   27   15 o   17.841   4.6729   2.6787   2.0066   2.5249   2.3247   3.1283   3.9739   16.319   5.7330   19.362   7.3809 -3.043247 9.345851 
1 1 1   16   27   16 o   62.150   3.0245   41.047   3.5051   43.805   4.3395   35.869   5.9451   65.610   3.3070   58.689   5.0649 6.920448 6.048919 
1 1 1   16   27   17 o   68.540   2.9801   48.753   3.8251   49.480   4.6805   47.291   6.6374   69.680   3.3585   67.399   4.9239 2.280678 5.960247 
1 1 1   16   27   18 o   26.695   4.5446   8.5743   2.2917   9.6762   2.6622   5.4207   4.5038   30.615   4.3478   22.776   7.9818 7.838865 9.089149 
1 1 1   16   27   19 o   74.324   3.0750   58.568   4.2183   61.093   5.1415   53.369   7.3778   77.364   3.3229   71.284   5.1749 6.080231 6.149917 
1 1 1   16   27   20 o   37.642   4.4891   17.084   2.8371   19.197   3.3886   12.130   5.1882   43.135   3.9279   32.149   8.0735 10.98597 8.978266 
1 1 1   16   27   21 o   61.246   5.5555   40.570   5.3190   39.349   5.9021   45.849   12.273   61.186   4.8231   61.307   10.010 -0.1202812 11.11099 
1 1 1   16   27   22 o   40.017   4.1402   16.746   3.2630   14.055   4.2068   20.811   5.1700   36.118   5.8237   43.916   5.8863 -7.797810 8.280305 
1 1 1   16   27   23 o   46.019   3.6884   22.975   2.8878   23.461   3.3390   21.532   5.7525   47.761   3.4955   44.278   6.4960 3.483768 7.376758 
1 1 1   16   27   24 o   34.422   3.6030   9.8498   2.0007   8.2143   2.1881   18.188   4.9406   28.109   3.8922   40.734   6.0645 -12.62452 7.206091 
1 1 1   16   27   25 o   21.664   5.4330   5.1330   3.0493   6.7718   4.0879   3.0776   4.5782   24.003   7.6054   19.325   7.7606 4.677519 10.86593 
1 1 1   16   27   26 o   61.644   4.1321   43.216   4.8239   49.360   6.2631   34.255   7.5635   68.280   4.5864   55.009   6.8748 13.27066 8.264227 
1 1 1   16   27   27 o   16.415   5.0285   0.4937   3.0704   2.1108   4.4997  -0.9153   4.2002   17.998   7.5091   14.832   6.6900 3.166035 10.05702 
1 1 1   16   27   28 o   22.871   6.2832   5.1860   4.2672   1.7715   5.6805   9.6084   6.4648   18.862   8.1695   26.879   9.5485 -8.016693 12.56637 
1 1 1   16   27   29 o   25.209   5.7052   8.1588   3.2528   8.8371   4.0547   6.9341   5.4482   26.780   7.3505   23.638   8.7274 3.142254 11.41044 
1 1 1   16   27   30 o   32.136   5.5570   12.608   3.4742   11.156   4.4129   14.976   5.6344   30.097   7.3781   34.175   8.3117 -4.078302 11.11400 
1 1 1   16   27   31 o   29.707   7.4993   12.184   4.5760   11.603   4.8592   16.728   13.601   29.928   7.9727   29.486   12.704 0.4425507 14.99862 
1 1 1   16   27   32 o   26.786   7.5441   7.9572   4.0794   6.4518   4.2927   21.983   13.103   22.281   7.7941   31.291   12.919 -9.010078 15.08812 
1 1 1   16   27   33 o   19.627   5.6088   3.7327   3.2859   2.3791   4.0878   6.2042   5.5236   17.188   7.1633   22.066   8.6327 -4.878439 11.21767 
1 1 1   16   27   34 o   18.903   5.2060   3.9728   3.2139   6.6575   3.9146  -1.5787   5.6293   22.292   7.4591   15.514   7.2645 6.777814 10.41208 
1 1 1   16   27   35 o   23.399   9.5865   0.0000   0.0000  ?   ?    8.5739   7.1585  ?   ?    23.399   9.5865      ?      ? 
1 1 1   16   27   36 o   22.114   6.3196   7.3941   4.6171   3.1003   7.9543   9.5758   5.6700   19.536   8.9493   24.692   8.9251 -5.156080 12.63918 
1 1 1   16   28    0 o   75.269   4.7618   59.507   9.9841   59.507   9.9841   59.507   9.9841   75.269   6.7342   75.269   6.7342 -0.000000 0.000000 
1 1 1   16   28    1 o   36.883   7.2048   15.940   5.6205   19.554   7.7812   11.997   8.1271   41.279   9.5983   32.488   10.748 8.791630 14.40962 
1 1 1   16   28    2 o   21.773   6.0984   2.4416   4.2618   6.5639   5.8626  -2.1784   6.2063   25.515   9.0900   18.031   8.1324 7.484072 12.19688 
1 1 1   16   28    3 o   94.030   4.5627   92.988   8.5706   97.021   12.050   88.859   12.193   96.228   6.2611   91.832   6.6386 4.396095 9.125349 
1 1 1   16   28    4 o   55.164   4.6683   29.768   3.9685   28.520   4.3555   35.869   9.6302   52.857   4.1201   57.470   8.3784 -4.612823 9.336661 
1 1 1   16   28    5 o   56.882   4.3745   29.684   3.9528   27.252   4.3440   41.389   9.5314   51.644   4.2057   62.120   7.6718 -10.47574 8.749017 
1 1 1   16   28    6 f   58.582   4.5748   34.462   4.1382   33.534   4.5592   38.804   9.8591   57.348   3.9751   59.817   8.2411 -2.469296 9.149673 
1 1 1   16   28    7 o   29.794   5.7082   11.343   3.2344   12.761   3.4933   2.8239   8.5612   35.178   4.9652   24.411   10.280 10.76601 11.41643 
1 1 1   16   28    8 f   51.901   3.7309   27.747   3.8411   29.249   5.8760   26.626   5.0756   53.027   5.5407   50.776   4.9980 2.250519 7.461850 
1 1 1   16   28    9 o   55.045   3.6383   31.542   3.9691   30.135   5.9434   32.675   5.3324   53.785   5.5252   56.306   4.7352 -2.520851 7.276649 
1 1 1   16   28   10 o   80.679   4.5027   69.052   7.1551   67.244   11.016   70.371   9.4107   79.352   6.9409   82.006   5.7378 -2.653702 9.005490 
1 1 1   16   28   11 o   59.785   5.3331   0.0000   0.0000  ?   ?    37.184   6.3768  ?   ?    59.785   5.3331      ?      ? 
1 1 1   16   28   12 o  113.224   3.9567  133.255   8.3589  135.827   14.771  132.043   10.139  113.148   6.5271  113.299   4.4742 -0.1509933 7.913420 
1 1 1   16   28   13 o  100.136   4.0077  105.937   7.5232  102.693   12.996  107.572   9.2264   98.125   6.6219  102.148   4.5162 -4.022636 8.015357 
1 1 1   16   28   14 o   84.910   4.6227   0.0000   0.0000  ?   ?    74.639   7.8502  ?   ?    84.910   4.6227      ?      ? 
1 1 1   16   28   15 o   79.829   3.7587   61.678   5.6944   83.974   10.222   51.645   6.8569   89.191   5.7305   70.466   4.8654 18.72501 7.517323 
1 1 1   16   28   16 o   16.002   4.5713   0.9175   2.0438   0.0623   2.3759   3.3514   4.0081   12.437   5.3329   19.567   7.4262 -7.130193 9.142622 
1 1 1   16   28   17 o   58.722   3.3004   37.591   3.5230   40.680   4.3000   31.282   6.1444   63.104   3.4071   54.340   5.6536 8.764179 6.600859 
1 1 1   16   28   18 o   42.505   3.8959   18.944   3.1324   18.454   3.8362   19.924   5.4260   42.080   4.5582   42.931   6.3195 -0.8509445 7.791885 
1 1 1   16   28   19 o   18.891   5.0152   3.2009   2.3034   3.0999   2.6438   3.5190   4.6925   17.544   6.1186   20.238   7.9480 -2.693983 10.03035 
1 1 1   16   28   20 o   80.912   3.0190   66.819   4.8854   66.819   4.8854  ?   ?    80.912   3.0190  ?   ?       ?      ? 
1 1 1   16   28   21 f   18.243   4.8474   2.8252   1.9395   2.6710   2.1250   3.5944   4.7469   16.190   5.4957   20.296   7.9866 -4.106174 9.694767 
1 1 1   16   28   22 o   34.057   4.7839   11.665   3.0750   8.3918   3.7139   18.799   5.4834   26.945   6.8695   41.168   6.6598 -14.22275 9.567838 
1 1 1   16   28   23 o   20.136   4.7309   4.2081   1.7856   4.2242   1.9210   4.1058   4.8417   19.561   4.9129   20.710   8.0863 -1.148779 9.461763 
1 1 1   16   28   24 o   37.532   3.4452   13.895   2.1640   13.044   2.4343   17.101   4.7248   35.562   3.4225   39.502   5.9804 -3.939735 6.890498 
1 1 1   16   28   25 o   30.921   5.9201   11.893   3.7415   12.012   5.5379   11.793   5.0749   30.881   8.6339   30.961   8.1021 -0.8005333E-01 11.84011 
1 1 1   16   28   26 o   38.391   5.0585   17.582   3.7413   14.366   5.4874   20.375   5.1142   33.971   8.1656   42.811   5.9730 -8.840107 10.11696 
1 1 1   16   28   27 f   19.912   5.4295   4.0223   3.1818   1.5446   5.0569   5.6459   4.0936   17.957   7.7417   21.868   7.6148 -3.911541 10.85906 
1 1 1   16   28   28 o   20.216   5.7980   3.0976   3.7422   7.0545   5.7763   0.2355   4.9127   23.810   8.9472   16.622   7.3766 7.188612 11.59596 
1 1 1   16   28   29 o   17.669   5.1700   1.3647   2.9408  -0.7156   3.6419   5.2626   4.9852   13.858   6.2412   21.479   8.2438 -7.620897 10.33991 
1 1 1   16   28   30 o   36.740   7.5785   20.288   5.0488   19.867   5.3424   23.809   15.442   41.235   6.4780   32.244   13.703 8.991142 15.15694 
1 1 1   16   28   31 o   17.629   5.8959   0.2449   3.8851   1.0986   4.0628  -8.8786   13.282   15.813   6.8797   19.445   9.5768 -3.632478 11.79174 
1 1 1   16   28   32 o   18.230   5.3598   2.5962   3.0432   1.5307   3.6916   4.8556   5.3758   15.828   6.7122   20.632   8.3580 -4.804047 10.71955 
1 1 1   16   28   33 o   38.361   5.9236   18.644   4.1630   15.239   4.9768   26.581   7.5970   33.952   7.5282   42.770   9.1477 -8.818230 11.84711 
1 1 1   16   28   34 o   33.207   7.5299   19.337   5.5839   20.480   10.124   18.838   6.6940   31.172   11.811   35.242   9.3436 -4.070383 15.05970 
1 1 1   16   28   35 o   20.810   8.4407   0.0000   0.0000  ?   ?    5.9393   5.4926  ?   ?    20.810   8.4407      ?      ? 
1 1 1   16   29    0 o   10.275   5.2411  -9.2270   6.7917  -9.2270   6.7917  -9.2270   6.7917   10.275   7.4120   10.275   7.4120 -0.000000 0.000000 
1 1 1   16   29    1 o   26.891   6.7755   7.4918   4.6477   9.0956   6.4892   5.8026   6.6598   28.669   9.6037   25.114   9.5603 3.555483 13.55101 
1 1 1   16   29    2 o   78.109   4.0044   64.577   5.7375   61.105   10.243   66.164   6.9260   75.876   6.7499   80.342   4.3103 -4.466034 8.008770 
1 1 1   16   29    3 o   30.342   5.3662   10.422   3.2087   9.4113   5.1576   11.060   4.0984   28.903   8.4149   31.782   6.6614 -2.878948 10.73241 
1 1 1   16   29    4 o   31.313   6.4742   10.029   3.7136   13.811   8.1085   9.0254   4.1775   34.150   10.694   28.477   7.3008 5.673107 12.94833 
1 1 1   16   29    5 o   34.293   5.8769   10.284   3.3008   19.903   7.8374   8.2098   3.6393   41.300   9.6522   27.285   6.7074 14.01499 11.75386 
1 1 1   16   29    6 o   61.314   5.2135   0.0000   0.0000  ?   ?    39.040   6.3933  ?   ?    61.314   5.2135      ?      ? 
1 1 1   16   29    7 o   56.851   4.8054   32.795   5.1243   39.334   9.2792   29.926   6.1466   60.235   7.7025   53.467   5.7480 6.768177 9.610816 
1 1 1   16   29    8 o   21.598   6.0560   0.3001   3.8474   9.1057   7.2353  -3.1715   4.5430   28.794   10.114   14.402   6.6633 14.39288 12.11191 
1 1 1   16   29    9 o   28.932   6.3660   7.5757   4.1256   15.879   7.2410   3.5847   5.0202   36.734   9.7081   21.130   8.2374 15.60401 12.73191 
1 1 1   16   29   10 o   58.832   6.7631   0.0000   0.0000  ?   ?    37.031   7.9578  ?   ?    58.832   6.7631      ?      ? 
1 1 1   16   29   11 o   46.492   7.5956   0.0000   0.0000  ?   ?    23.652   7.0627  ?   ?    46.492   7.5956      ?      ? 
1 1 1   16   29   12 o   25.924   4.7953   8.5491   3.0543   12.049   3.5504  -1.4153   5.9906   33.936   5.2311   17.911   8.0383 16.02469 9.590569 
1 1 1   16   29   13 o   55.878   4.0345   32.886   3.8180   32.848   4.3762   33.005   7.8128   56.602   3.8658   55.154   7.0827 1.447102 8.068966 
1 1 1   16   29   14 o   17.803   5.0369   2.1865   2.6655   2.7011   3.2984   1.2179   4.5254   17.801   6.7422   17.804   7.4848 -0.3328323E-02 10.07372 
1 1 1   16   29   15 o   78.784   3.7808   65.119   5.8294   63.907   7.4875   66.985   9.2884   78.262   4.7837   79.306   5.8561 -1.044006 7.561569 
1 1 1   16   29   16 o   24.131   5.7442   6.2397   3.3132   4.4115   4.4174   8.5904   5.0092   21.160   7.8494   27.103   8.3888 -5.942961 11.48846 
1 1 1   16   29   17 o   45.932   4.5812   25.439   3.2696   27.628   3.7798   18.933   6.5166   51.825   3.6467   40.039   8.4055 11.78595 9.162476 
1 1 1   16   29   18 o   44.810   4.0093   21.265   3.0140   21.042   3.4357   22.009   6.2787   45.140   3.8056   44.480   7.0579 0.6599808 8.018504 
1 1 1   16   29   19 o   43.469   6.5370   29.251   3.6407   30.876   3.8281   13.869   11.779   54.808   3.4923   32.130   12.599 22.67731 13.07408 
1 1 1   16   29   20 o   51.401   6.1966   28.693   3.7165   27.987   3.9168   35.064   11.774   52.033   3.7638   50.769   11.808 1.264305 12.39315 
1 1 1   16   29   21 o   25.744   4.8745   6.9795   2.2920   6.1675   2.6354   9.5009   4.6438   23.425   5.6765   28.062   7.9259 -4.636368 9.749026 
1 1 1   16   29   22 o   73.935   3.2236   57.344   4.6071   56.344   5.8016   59.051   7.5804   73.555   3.9437   74.314   5.1003 -0.7586365 6.447123 
1 1 1   16   29   23 o   27.717   4.7704   8.1664   2.3632   7.2649   2.7331   10.837   4.7041   25.480   5.5189   29.955   7.7827 -4.475071 9.540883 
1 1 1   16   29   24 o   19.078   4.5063   3.6443   1.6613   3.4724   1.8213   4.4955   4.0529   17.709   4.9515   20.448   7.5305 -2.738756 9.012534 
1 1 1   16   29   25 o   13.585   3.7668   1.5921   1.1841   1.8995   1.2480  -1.1817   3.7486   13.394   4.1955   13.776   6.2572 -0.3822174 7.533569 
1 1 1   16   29   26 o   41.511   5.4052   20.892   4.3088   22.341   6.3957   19.688   5.8305   42.723   7.7723   40.299   7.5138 2.423489 10.81045 
1 1 1   16   29   27 o   14.398   4.6184  -0.9749   2.8606  -1.7335   4.5287  -0.4713   3.6899   14.617   6.7198   14.179   6.3375 0.4380093 9.236834 
1 1 1   16   29   28 o   35.724   8.1615   15.328   4.7057   13.555   4.9571   31.492   14.966   32.954   7.6599   38.493   14.414 -5.538403 16.32291 
1 1 1   16   29   29 o   21.531   6.9113   2.5859   3.7238   1.8411   3.8775   11.427   13.359   16.499   6.9318   26.564   11.959 -10.06472 13.82265 
1 1 1   16   29   30 o   31.044   5.4677   12.005   3.5508   6.9339   4.5955   19.517   5.5935   22.825   8.0564   39.263   7.3943 -16.43736 10.93530 
1 1 1   16   29   31 o   31.134   5.6153   11.980   3.4787   8.7507   4.3742   17.538   5.7383   25.715   7.8150   36.554   8.0655 -10.83872 11.23064 
1 1 1   16   29   32 o   16.746   5.1062   1.9983   3.1507   3.1759   3.8869  -0.2577   5.3800   17.494   7.0986   15.998   7.3419 1.495465 10.21238 
1 1 1   16   29   33 o   19.596   6.1282   3.5744   4.5809   4.8096   7.6568   2.8858   5.7168   20.713   9.1988   18.479   8.0994 2.234648 12.25630 
1 1 1   16   29   34 o   35.930   7.4556   23.127   5.8886   20.066   9.0030   25.417   7.7846   31.676   11.267   40.184   9.7677 -8.508139 14.91115 
1 1 1   16   30    0 o   18.311   7.2635   5.1272   5.6001   5.1272   5.6001   5.1272   5.6001   18.311   10.272   18.311   10.272 -0.000000 0.000000 
1 1 1   16   30    1 o   19.223   5.5269   1.5593   3.3969  -0.6048   4.5231   4.3587   5.1444   16.286   7.1708   22.160   8.4122 -5.873714 11.05378 
1 1 1   16   30    2 o   19.724   5.7844   1.5737   3.7826   3.6262   5.5343  -0.2257   5.1819   21.748   8.6027   17.701   7.7351 4.046934 11.56886 
1 1 1   16   30    3 o   29.887   6.0048   9.8203   3.9081   6.1907   5.2859   14.196   5.8040   24.466   8.6399   35.307   8.3416 -10.84165 12.00957 
1 1 1   16   30    4 o   20.923   5.5736   3.6696   3.4166   6.1123   4.1717  -1.3065   5.9542   23.782   7.6979   18.063   8.0625 5.718819 11.14726 
1 1 1   16   30    5 o  105.721   3.8339  117.829   7.6265  120.157   9.3950  113.331   13.059  108.075   4.3465  103.368   6.3168 4.707428 7.667765 
1 1 1   16   30    6 o   56.754   4.1078   35.119   4.4718   40.747   5.9150   27.611   6.8318   62.744   4.7136   50.765   6.7289 11.97904 8.215608 
1 1 1   16   30    7 f   18.965   5.4063   1.3714   2.8543   0.0122   3.3147   5.2692   5.6134   14.490   6.2578   23.439   8.8177 -8.949202 10.81258 
1 1 1   16   30    8 o   45.256   4.1049   21.796   3.4715   22.114   4.2463   21.154   6.0282   46.212   4.5944   44.300   6.8038 1.912136 8.209789 
1 1 1   16   30    9 o   71.227   3.9297   53.326   5.2730   53.223   6.4677   53.529   9.1062   71.730   4.5084   70.724   6.4378 1.005905 7.859444 
1 1 1   16   30   10 f   44.668   4.5311   20.319   3.8003   18.509   4.5621   24.424   6.8689   41.983   5.4332   47.353   7.2528 -5.369995 9.062130 
1 1 1   16   30   11 o   38.033   6.1010   16.719   4.7363   22.890   6.8117   10.943   6.5899   45.680   7.4560   30.387   9.6592 15.29318 12.20208 
1 1 1   16   30   12 o   26.281   5.7508   6.1291   3.3328   2.9173   4.0004   13.417   6.0259   18.919   7.3578   33.643   8.8401 -14.72380 11.50153 
1 1 1   16   30   13 o   25.121   5.5320   7.2302   3.0580   7.6278   3.9187   6.6109   4.8902   25.856   7.2737   24.385   8.3369 1.470686 11.06398 
1 1 1   16   30   14 o   44.285   3.9361   20.895   3.4316   20.971   4.4896   20.788   5.3219   44.629   5.0299   43.942   6.0556 0.6877327 7.872102 
1 1 1   16   30   15 o   77.873   3.1174   63.782   4.7786   67.109   6.3392   59.403   7.2724   80.569   3.9340   75.176   4.8369 5.393311 6.234734 
1 1 1   16   30   16 o   37.712   5.4942   17.062   3.9531   13.636   6.3229   19.260   5.0652   33.227   9.2045   42.197   6.0018 -8.969822 10.98841 
1 1 1   16   30   17 o   66.363   3.2688   46.989   4.2340   51.093   5.5914   41.473   6.4827   70.219   3.9814   62.508   5.1855 7.711411 6.537650 
1 1 1   16   30   18 o   14.467   4.2966   0.6464   2.1651   2.0296   2.5771  -2.6725   3.9919   15.563   5.9405   13.371   6.2092 2.192640 8.593245 
1 1 1   16   30   19 o   39.902   6.9485   15.448   3.1203   14.604   3.2241   27.935   12.400   37.319   4.3197   42.486   13.209 -5.167091 13.89709 
1 1 1   16   30   20 o   18.663   4.9649   3.2884   2.3285   3.2240   2.7261   3.4622   4.4775   17.671   6.2083   19.656   7.7497 -1.985048 9.929755 
1 1 1   16   30   21 o   14.942   4.4572   1.0675   1.9612   1.1965   2.2070   0.5831   4.2762   13.508   5.4033   16.376   7.0903 -2.867890 8.914487 
1 1 1   16   30   22 o   17.676   4.7116   2.9292   1.9855   3.0071   2.2197   2.6173   4.4413   16.809   5.6168   18.543   7.5664 -1.734552 9.423297 
1 1 1   16   30   23 o   25.574   5.2497   7.4661   2.6870   6.5579   3.2389   9.4710   4.8125   23.626   6.6019   27.521   8.1640 -3.895327 10.49932 
1 1 1   16   30   24 o   13.457   4.1805   0.3503   1.7009   0.3995   1.8646   0.1065   4.1505   11.396   4.7983   15.518   6.8470 -4.122308 8.360917 
1 1 1   16   30   25 o   50.120   2.8719   23.324   2.4229   20.865   2.7104   33.106   5.4052   44.968   3.0137   55.271   4.8897 -10.30288 5.743804 
1 1 1   16   30   26 o   23.936   6.7959   7.0828   4.8614   8.7331   5.2617  -2.5420   12.707   25.890   8.6478   21.983   10.486 3.907156 13.59176 
1 1 1   16   30   27 o   31.648   7.3325   12.447   4.1619   11.258   4.4592   20.482   11.592   30.013   7.4532   33.283   12.630 -3.269835 14.66509 
1 1 1   16   30   28 o   19.408   6.6031   0.7711   3.5856   0.6430   3.6781   3.2218   16.088   14.954   6.5258   23.862   11.481 -8.908337 13.20617 
1 1 1   16   30   29 o   12.706   4.1623  -1.8068   2.5245  -2.5585   3.4216  -0.9086   3.7401   11.808   5.5575   13.604   6.1978 -1.796248 8.324613 
1 1 1   16   30   30 o   27.762   5.6932   10.801   3.6365   14.326   4.8594   6.3136   5.4823   33.460   7.4547   22.064   8.6068 11.39593 11.38639 
1 1 1   16   30   31 o   18.218   5.7112   0.8997   4.2910   6.8669   6.4727  -3.7793   5.7315   21.958   9.0736   14.478   6.9384 7.479364 11.42246 
1 1 1   16   30   32 o   17.215   5.5765  -0.7367   4.1148   5.2628   7.0033  -3.8998   5.0851   20.826   9.0461   13.605   6.5236 7.221069 11.15302 
1 1 1   16   30   33 o   41.199   5.1287   20.893   4.0189   16.904   4.9824   28.322   6.7996   35.864   7.1997   46.534   7.3060 -10.67014 10.25739 
1 1 1   16   31    0 o   7.8016   3.8353  -2.0163   2.8367  -2.0163   2.8367  -2.0163   2.8367   7.8016   5.4240   7.8016   5.4240 -0.000000 0.000000 
1 1 1   16   31    1 o   16.604   4.6287   1.8727   2.2908   0.9495   3.3251   2.7068   3.1604   15.552   6.4696   17.655   6.6213 -2.103483 9.257341 
1 1 1   16   31    2 o   91.929   2.7054   86.137   4.9606   94.296   7.3296   79.241   6.7384   95.928   3.8203   87.931   3.8317 7.996933 5.410788 
1 1 1   16   31    3 o   26.145   5.3065   7.7462   2.9218   7.1118   4.3825   8.2538   3.9201   25.203   7.8558   27.086   7.1360 -1.882990 10.61296 
1 1 1   16   31    4 o   31.809   5.0768   11.273   3.3179   6.6980   4.6197   16.147   4.7683   24.650   8.1031   38.968   6.1183 -14.31814 10.15351 
1 1 1   16   31    5 o   34.163   5.0459   13.695   3.3029   16.303   4.2344   9.6433   5.2781   39.424   5.3703   28.901   8.5442 10.52308 10.09174 
1 1 1   16   31    6 o   46.753   3.7652   23.417   3.4324   26.484   4.6023   19.573   5.1523   50.572   4.5503   42.935   6.0001 7.636852 7.530381 
1 1 1   16   31    7 o   33.943   5.2134   12.883   3.3381   12.553   4.1793   13.466   5.5476   33.770   6.4196   34.116   8.2163 -0.3453941 10.42687 
1 1 1   16   31    8 o   41.504   5.1160   20.240   3.9351   25.853   5.2743   13.192   5.9098   49.577   5.3194   33.432   8.7406 16.14440 10.23200 
1 1 1   16   31    9 o   29.050   5.5430   10.072   3.2331   10.965   3.9270   8.1923   5.6961   31.390   6.4763   26.710   8.9977 4.679312 11.08607 
1 1 1   16   31   10 o   47.839   4.7467   24.980   4.5376   25.566   6.3468   24.367   6.4900   48.514   6.5412   47.163   6.8803 1.350685 9.493448 
1 1 1   16   31   11 o   21.967   5.8007   4.6600   3.2643   4.2652   3.9677   5.4870   5.7425   20.574   7.4631   23.361   8.8821 -2.787277 11.60130 
1 1 1   16   31   12 o   36.151   6.1536   16.016   4.4543   12.453   6.5871   19.019   6.0462   31.697   9.5818   40.605   7.7237 -8.908243 12.30714 
1 1 1   16   31   13 o   57.850   3.8837   35.910   4.3325   36.493   5.4903   34.947   7.0533   58.993   4.6534   56.706   6.2191 2.286510 7.767302 
1 1 1   16   31   14 o   20.967   5.5351   4.1729   3.0931   3.1027   4.0172   5.7312   4.8475   18.956   7.3731   22.977   8.2576 -4.020664 11.07027 
1 1 1   16   31   15 o   27.117   5.8016   8.7798   3.4085   9.2869   4.4313   8.0451   5.3341   28.119   7.6694   26.115   8.7071 2.003199 11.60313 
1 1 1   16   31   16 o   15.407   4.8102  -0.4456   2.9472   0.7439   3.8991  -2.0310   4.5015   16.056   6.8563   14.758   6.7487 1.297785 9.620488 
1 1 1   16   31   17 o   24.069   5.8007   6.7997   3.3485   6.1072   5.1371   7.3114   4.4154   23.311   8.4885   24.827   7.9080 -1.515911 11.60133 
1 1 1   16   31   18 o   27.613   5.9349   10.212   3.8228   12.396   4.4114   3.6272   7.6597   32.682   6.9566   22.543   9.6176 10.13921 11.86981 
1 1 1   16   31   19 o   35.392   4.4801   14.138   2.8010   14.277   3.3422   13.808   5.1340   36.776   4.5441   34.009   7.7224 2.766647 8.960166 
1 1 1   16   31   20 o   45.346   3.6070   21.723   2.9260   21.267   3.4365   22.925   5.5789   45.192   3.8022   45.499   6.1308 -0.3072472 7.214076 
1 1 1   16   31   21 o   36.946   4.3998   16.120   2.7050   16.948   3.1648   13.874   5.2106   40.225   3.9339   33.667   7.8713 6.557983 8.799623 
1 1 1   16   31   22 o   20.964   6.9454  -0.9179   1.8641  -1.3073   1.8824   18.861   13.415   9.2934   4.2958   32.634   13.210 -23.34066 13.89076 
1 1 1   16   31   23 o   39.017   3.5355   14.430   2.3839   12.580   2.6922   21.149   5.1303   34.579   3.8928   43.456   5.9029 -8.877277 7.071000 
1 1 1   16   31   24 o   32.859   4.6492   11.617   3.0554   11.617   3.0554  ?   ?    32.859   4.6492  ?   ?       ?      ? 
1 1 1   16   31   25 o   28.692   6.4855   7.3210   1.9069   7.0352   1.9337   17.433   11.503   25.878   3.7361   31.505   12.421 -5.627050 12.97104 
1 1 1   16   31   26 o   25.512   7.3287   7.0121   4.7148   4.9472   5.2144   16.264   11.038   20.964   8.3322   30.060   12.059 -9.096510 14.65747 
1 1 1   16   31   27 o   15.227   4.7660   0.2816   2.9058  -0.8988   4.1465   1.4206   4.0732   14.293   6.5157   16.160   6.9574 -1.866896 9.532072 
1 1 1   16   31   28 o   22.009   5.4092   6.0256   2.9392   4.4804   3.9553   7.9311   4.3923   19.584   7.3933   24.434   7.8978 -4.850212 10.81831 
1 1 1   16   31   29 o   20.647   5.6968   5.3084   3.6292   0.8446   6.6455   7.2053   4.3322   18.132   8.2608   23.163   7.8469 -5.031769 11.39360 
1 1 1   16   31   30 o   24.564   6.3942   8.1313   4.1251   14.635   6.9100   4.5304   5.1418   29.581   9.9102   19.547   8.0829 10.03407 12.78843 
1 1 1   16   31   31 o   17.948   5.6083   1.4930   3.8100   5.7042   6.4232  -0.7930   4.7325   21.008   8.8785   14.888   6.8546 6.120389 11.21665 
1 1 1   16   31   32 o   27.015   5.2159   8.9538   4.0982  -2.8090   5.7637   20.982   5.8283   14.756   7.0442   39.275   7.6942 -24.51851 10.43179 
1 1 1   16   32    0 o   66.723   3.2867   46.067   6.1419   46.067   6.1419   46.067   6.1419   66.723   4.6481   66.723   4.6481 -0.000000 0.000000 
1 1 1   16   32    1 o   44.389   3.9553   20.908   3.4955   18.566   4.9034   23.327   4.9843   41.729   5.8753   47.048   5.2970 -5.319736 7.910606 
1 1 1   16   32    2 o   23.026   5.4480   5.8024   2.9757   4.8696   4.3069   6.6544   4.1161   21.754   7.7870   24.298   7.6213 -2.543234 10.89594 
1 1 1   16   32    3 o   21.479   4.7730   3.8687   2.5630   0.3805   3.3167   9.0399   4.0383   14.796   6.3211   28.162   7.1533 -13.36627 9.545982 
1 1 1   16   32    4 o   45.810   3.7880   22.412   3.4235   25.771   4.7659   18.831   4.9210   49.638   4.8006   41.981   5.8609 7.657169 7.576023 
1 1 1   16   32    5 o   27.817   5.3183   8.8596   3.1808   12.395   4.5461   5.4691   4.4521   33.041   7.0842   22.593   7.9341 10.44826 10.63655 
1 1 1   16   32    6 o   43.251   5.1056   21.870   4.1027   28.030   5.5957   14.711   6.0332   51.389   5.4445   35.113   8.6387 16.27588 10.21124 
1 1 1   16   32    7 o   18.250   5.3428   1.7889   3.2361   3.1626   4.1612  -0.3132   5.1477   19.277   7.5028   17.222   7.6087 2.055199 10.68569 
1 1 1   16   32    8 o   48.566   4.0886   25.168   3.8500   24.784   4.8758   25.804   6.2745   48.475   5.0292   48.656   6.4478 -0.1811714 8.177218 
1 1 1   16   32    9 o   45.730   4.2899   22.232   3.7510   21.310   4.6354   23.981   6.3844   44.854   5.1672   46.606   6.8493 -1.752163 8.579820 
1 1 1   16   32   10 o   55.681   3.8826   33.301   4.0596   33.712   4.9882   32.494   6.9862   56.836   4.3883   54.525   6.4064 2.310596 7.765245 
1 1 1   16   32   11 o   38.682   5.1967   16.615   3.6114   15.981   4.3031   18.125   6.6416   38.631   5.5695   38.734   8.7752 -0.1027184 10.39346 
1 1 1   16   32   12 o   47.967   5.2950   25.934   5.0766   24.817   7.0550   27.134   7.3107   46.869   7.5263   49.065   7.4500 -2.195747 10.58998 
1 1 1   16   32   13 o   42.907   4.5404   20.466   3.6359   20.724   4.5750   20.023   5.9902   44.144   5.1819   41.671   7.4570 2.473125 9.080735 
1 1 1   16   32   14 o   28.424   5.2758   9.9926   3.3241   14.037   4.4159   4.7046   5.0494   35.209   6.5161   21.640   8.2992 13.56973 10.55160 
1 1 1   16   32   15 o   62.863   3.6019   43.417   4.3638   48.751   5.7329   36.068   6.7288   68.236   4.2008   57.490   5.8521 10.74588 7.203789 
1 1 1   16   32   16 o   22.921   5.5018   5.9270   3.0630   4.2981   4.2668   7.6589   4.3997   20.518   7.6938   25.324   7.8667 -4.806541 11.00358 
1 1 1   16   32   17 o   14.687   4.5817  -0.8230   2.7710  -3.7093   4.1624   1.4742   3.7134   12.938   6.1012   16.435   6.8370 -3.497075 9.163465 
1 1 1   16   32   18 o   31.813   7.1594   14.383   5.5457   17.814   6.8919   8.0804   9.3404   37.222   9.2796   26.404   10.905 10.81855 14.31872 
1 1 1   16   32   19 o   34.432   4.9707   13.725   3.2307   12.895   4.0929   15.097   5.2623   33.528   6.3347   35.335   7.6619 -1.806202 9.941466 
1 1 1   16   32   20 o   14.909   4.5406   0.3665   2.1358  -0.2379   2.4595   2.2200   4.3074   12.011   5.2882   17.806   7.3827 -5.795058 9.081290 
1 1 1   16   32   21 o   16.667   5.6131   0.6444   2.3391   1.0679   2.3741 -13.4231   13.684   13.490   5.5228   19.843   9.7737 -6.353036 11.22616 
1 1 1   16   32   22 o   23.821   6.9571   4.1553   2.3424   3.8492   2.3779   14.190   13.614   18.429   5.7951   29.213   12.650 -10.78385 13.91421 
1 1 1   16   32   23 o   28.217   6.1247   9.7335   2.4976   9.7945   2.5565   8.4570   11.702   30.356   4.2108   26.078   11.503 4.278507 12.24930 
1 1 1   16   32   24 o   16.510   5.7498  -1.0371   2.7806  -0.8077   2.8453  -5.9046   13.109   12.165   5.4956   20.854   10.101 -8.689349 11.49951 
1 1 1   16   32   25 o   51.712   2.9250   24.074   2.5697   20.496   2.8714   38.466   5.7591   44.299   3.2410   59.125   4.8702 -14.82679 5.850029 
1 1 1   16   32   26 f   14.726   4.0634   1.2302   1.0364   0.9785   1.0800   4.1540   3.6808   10.487   3.8830   18.965   7.1392 -8.478183 8.126846 
1 1 1   16   32   27 o   16.394   5.3331  -0.0172   3.4102  -2.0785   7.7984   0.4701   3.7920   17.870   8.4048   14.919   6.5673 2.951438 10.66629 
1 1 1   16   32   28 o   19.260   5.7181   3.8374   3.4945   5.0827   6.3592   3.2988   4.1825   20.613   8.7778   17.906   7.3305 2.707146 11.43616 
1 1 1   16   32   29 f   16.783   7.0496   0.0000   0.0000  ?   ?    2.4687   4.0088  ?   ?    16.783   7.0496      ?      ? 
1 1 1   16   32   30 o   24.845   5.8938   8.8301   3.6230   5.6544   5.0295   12.255   5.2234   20.669   8.1931   29.021   8.4746 -8.352238 11.78751 
1 1 1   16   32   31 o   16.803   5.2774   1.4826   3.6835  -1.4354   5.3343   4.1421   5.0926   14.895   6.9920   18.712   7.9067 -3.816791 10.55478 
1 1 1   16   33    0 o   21.341   6.4830   6.9321   3.9828   6.9321   3.9828   6.9321   3.9828   21.341   9.1683   21.341   9.1683 -0.000000 0.000000 
1 1 1   16   33    1 o   21.311   5.2274   4.4080   2.9763   0.9906   4.2751   7.6224   4.1462   16.972   7.2113   25.649   7.5697 -8.676212 10.45484 
1 1 1   16   33    2 o   33.782   4.6974   12.853   3.0602   12.852   4.2857   12.854   4.3711   33.819   6.5707   33.746   6.7148 0.7325363E-01 9.394779 
1 1 1   16   33    3 o   23.122   5.2577   5.9955   2.8312   7.6200   3.9473   4.2743   4.0631   25.669   7.3258   20.576   7.5437 5.093672 10.51546 
1 1 1   16   33    4 o   34.245   4.5161   13.029   2.9704   14.169   4.4311   12.099   4.0030   35.579   6.4658   32.910   6.3067 2.669243 9.032263 
1 1 1   16   33    5 o   68.892   3.3667   50.215   4.5365   51.572   5.8934   48.242   7.1069   70.426   4.1841   67.358   5.2755 3.068047 6.733306 
1 1 1   16   33    6 o   29.638   5.4393   10.285   3.2623   11.567   4.7259   9.1170   4.5089   31.451   7.5891   27.824   7.7942 3.626287 10.87863 
1 1 1   16   33    7 o   32.868   5.8179   12.756   3.7837   11.880   4.9674   13.967   5.8398   31.729   7.8588   34.007   8.5809 -2.277458 11.63581 
1 1 1   16   33    8 o   17.844   4.9865   2.2392   2.7285   3.9796   3.7760   0.3374   3.9471   19.909   7.2748   15.780   6.8219 4.128449 9.973035 
1 1 1   16   33    9 o   46.553   4.8517   27.093   3.8120   33.466   4.7923   16.113   6.2901   56.680   4.2275   36.425   8.7341 20.25529 9.703392 
1 1 1   16   33   10 o   46.027   4.2101   21.919   3.7065   19.464   4.5259   26.919   6.4592   42.681   5.3020   49.373   6.5412 -6.692871 8.420130 
1 1 1   16   33   11 o   18.361   5.3951   1.5513   3.1985  -0.0431   4.0376   4.2378   5.2411   15.477   6.7950   21.245   8.3818 -5.767657 10.79014 
1 1 1   16   33   12 o   72.591   4.2378   58.450   5.9712   61.505   7.7394   53.957   9.3857   75.837   5.1027   69.344   6.7675 6.493118 8.475607 
1 1 1   16   33   13 o   32.114   5.1381   11.453   3.1460   9.2714   3.9299   15.346   5.2498   28.153   7.0004   36.074   7.5229 -7.921955 10.27620 
1 1 1   16   33   14 o   43.868   4.2627   21.056   3.6610   20.811   4.7214   21.425   5.7976   43.950   5.3713   43.785   6.6205 0.1648140 8.525348 
1 1 1   16   33   15 o   79.357   3.1403   66.289   4.9262   65.493   6.4822   67.377   7.5792   79.101   4.0974   79.612   4.7601 -0.5105209 6.280678 
1 1 1   16   33   16 o   25.317   5.6627   7.5872   3.2585   10.038   4.8845   5.6215   4.3740   28.465   8.1574   22.169   7.8562 6.296297 11.32537 
1 1 1   16   33   17 o   23.736   6.5377   5.9402   3.7738   5.5717   4.1742   7.5899   8.8309   21.930   7.6843   25.541   10.579 -3.611559 13.07547 
1 1 1   16   33   18 o   19.565   5.5507   3.4121   3.3337   4.6314   4.8236   2.2972   4.6125   20.912   8.0905   18.217   7.6017 2.695330 11.10142 
1 1 1   16   33   19 o   14.331   4.9928  -7.0279   3.9526  -6.8270   4.4791  -7.7348   8.4029   11.779   5.7530   16.882   8.1617 -5.103592 9.985540 
1 1 1   16   33   20 o   39.093   7.6475   18.128   4.0600   17.098   4.2247   30.571   14.683   39.409   5.3601   38.777   14.325 0.6321945 15.29509 
1 1 1   16   33   21 o   40.240   7.4363   18.879   3.3179   18.227   3.4071   30.823   14.588   41.476   4.1074   39.003   14.294 2.472855 14.87268 
1 1 1   16   33   22 o   38.924   6.9372   20.290   3.2985   20.097   3.4084   23.145   13.092   43.603   3.9085   34.246   13.312 9.357479 13.87430 
1 1 1   16   33   23 o   40.865   4.3833   20.829   2.8471   22.448   3.3172   16.299   5.5484   46.176   3.5919   35.554   7.9970 10.62155 8.766578 
1 1 1   16   33   24 o   14.038   4.2289   1.1615   1.8535   1.7027   2.0420  -1.3704   4.4166   13.730   5.2742   14.346   6.6118 -0.6167164 8.457743 
1 1 1   16   33   25 o   22.778   5.1491   6.8213   2.6750   7.5968   3.2304   5.1293   4.7716   24.897   6.4406   20.659   8.0355 4.237541 10.29811 
1 1 1   16   33   26 o   23.065   4.6708   5.9436   1.7921   5.6564   1.9354   7.6695   4.7446   22.444   4.4701   23.685   8.2027 -1.240610 9.341618 
1 1 1   16   33   27 o   27.590   8.7674   0.0000   0.0000  ?   ?    11.433   5.4296  ?   ?    27.590   8.7674      ?      ? 
1 1 1   16   33   28 o   21.440   5.5386   5.0076   3.5053   0.0000   4.7366   11.071   5.2119   15.442   7.0189   27.439   8.5698 -11.99749 11.07729 
1 1 1   16   33   29 o   11.277   3.8844  -5.4993   2.6908  -1.8311   4.2267  -7.9991   3.4892   13.415   6.2842   9.1385   4.5676 4.276971 7.768822 
1 1 1   16   34    0 o  101.763   2.7257  105.794   7.8210  105.794   7.8210  105.794   7.8210  101.763   3.8548  101.763   3.8548 -0.000000 0.000000 
1 1 1   16   34    1 o   22.104   5.1747   4.9885   2.7293   2.9036   3.5622   7.9526   4.2474   18.150   6.9679   26.058   7.6523 -7.908426 10.34933 
1 1 1   16   34    2 o   23.830   5.6305   6.3994   3.1403   5.5135   4.1938   7.5301   4.7380   22.324   7.7138   25.336   8.2041 -3.011711 11.26097 
1 1 1   16   34    3 o   81.539   2.9257   69.523   4.7466   63.771   6.8507   74.833   6.5827   78.082   4.3868   84.997   3.8723 -6.914719 5.851420 
1 1 1   16   34    4 o   80.266   2.8739   67.008   4.6133   67.776   6.5637   66.259   6.4855   80.719   4.0658   79.813   4.0629 0.9057999 5.747875 
1 1 1   16   34    5 o   65.652   3.4881   46.101   4.5036   43.157   6.8775   48.312   5.9589   63.409   5.4231   67.895   4.3883 -4.486145 6.976250 
1 1 1   16   34    6 o   25.364   5.8399   7.7075   3.3605   8.1372   4.1805   6.9226   5.6497   26.211   7.5581   24.518   8.9045 1.693604 11.67970 
1 1 1   16   34    7 o   22.886   5.1579   5.5492   2.9528   1.7391   4.1204   9.5719   4.2337   17.337   7.2064   28.436   7.3813 -11.09855 10.31579 
1 1 1   16   34    8 o   45.054   4.4717   22.675   3.8431   17.486   5.3266   28.310   5.5502   38.870   7.1169   51.238   5.4161 -12.36848 8.943407 
1 1 1   16   34    9 o   31.343   5.1081   11.058   3.1830   7.3044   4.1500   16.421   4.9607   24.826   7.6258   37.860   6.7984 -13.03363 10.21621 
1 1 1   16   34   10 o   20.347   5.2352   4.3565   2.7629   4.3654   3.9252   4.3477   3.8896   20.371   7.4198   20.322   7.3876 0.4840469E-01 10.47045 
1 1 1   16   34   11 o   27.515   5.6218   9.0455   3.2335   8.3057   4.2293   10.086   5.0166   26.363   7.6022   28.666   8.2840 -2.302694 11.24357 
1 1 1   16   34   12 o   29.723   5.8890   11.004   3.5319   11.310   4.2745   10.346   6.2705   31.057   7.0426   28.389   9.4404 2.667801 11.77794 
1 1 1   16   34   13 o   43.324   4.8109   21.290   4.1668   21.806   5.9985   20.809   5.7925   43.796   6.8482   42.851   6.7589 0.9458046 9.621877 
1 1 1   16   34   14 o   33.275   5.1090   14.084   3.3982   18.269   4.4441   8.1918   5.2732   40.940   5.4275   25.609   8.6573 15.33093 10.21795 
1 1 1   16   34   15 o   21.205   5.3666   5.0424   3.0994   7.1800   3.9615   1.6693   4.9765   24.344   7.4451   18.066   7.7314 6.277058 10.73330 
1 1 1   16   34   16 o   38.137   6.5312   19.942   4.3442   20.555   4.8372   17.385   9.8766   43.149   5.6053   33.124   11.799 10.02516 13.06236 
1 1 1   16   34   17 o   28.308   7.1056   10.884   4.6967   10.623   5.3945   11.702   9.5473   28.456   8.6850   28.160   11.249 0.2952423 14.21124 
1 1 1   16   34   18 o   30.021   5.2457   14.448   4.0319   18.743   4.4499  -5.2479   9.5291   41.234   5.3959   18.808   8.9975 22.42567 10.49140 
1 1 1   16   34   19 o   20.159   6.3349   1.3169   4.3662  -0.1071   4.9917   5.9543   9.0080   16.451   7.3614   23.868   10.312 -7.416946 12.66984 
1 1 1   16   34   20 o   77.175   3.8027   66.119   5.8364   58.681   8.2396   73.608   8.2682   72.353   5.6940   81.996   5.0418 -9.642944 7.605396 
1 1 1   16   34   21 o   26.648   5.4018   8.9113   3.1080   6.3262   4.1829   12.098   4.6440   22.428   7.7081   30.869   7.5698 -8.440847 10.80357 
1 1 1   16   34   22 o   28.494   4.8490   11.042   2.8784   13.562   3.5677   6.3437   4.8717   34.848   5.1189   22.139   8.2370 12.70872 9.698064 
1 1 1   16   34   23 o   18.346   4.7182   3.9241   2.1927   4.4625   2.5461   2.3789   4.3135   19.347   5.9793   17.344   7.3002 2.002575 9.436373 
1 1 1   16   34   24 o   13.009   4.2179  -0.6643   1.8865  -0.9046   2.0756   0.4763   4.5227   10.139   4.6186   15.880   7.0591 -5.741548 8.435763 
1 1 1   16   34   25 o   24.037   5.3344   7.7180   2.7089   7.6397   3.1686   7.9307   5.2217   24.683   6.3755   23.392   8.5542 1.291071 10.66874 
1 1 1   16   34   26 o   16.629   3.8624   3.6310   1.5843   4.5040   1.6711  -4.1278   4.9817   19.929   4.3145   13.330   6.4076 6.598926 7.724769 
1 1 1   16   34   27 o   22.734   5.0456   6.3106   3.1027   0.6197   4.4067   11.905   4.3692   15.500   6.9268   29.968   7.3384 -14.46768 10.09121 
1 1 1   16   34   28 o   19.433   5.0454   4.4364   2.9624  -0.0127   4.3968   8.1355   4.0091   14.791   6.7335   24.075   7.5156 -9.283883 10.09080 
1 1 1   16   35    0 o   18.835   6.6640   5.8600   4.2974   5.8600   4.2974   5.8600   4.2974   18.835   9.4243   18.835   9.4243 -0.000000 0.000000 
1 1 1   16   35    1 o   22.321   5.2680   5.1172   2.9500   2.0941   3.9744   8.8260   4.4021   17.517   7.1543   27.126   7.7347 -9.608664 10.53608 
1 1 1   16   35    2 o   19.546   5.2235   3.5022   2.9034   5.4713   4.0724   1.4665   4.1406   22.031   7.6023   17.062   7.1655 4.968927 10.44702 
1 1 1   16   35    3 o   25.554   5.4536   7.7947   3.0890   9.4950   4.2916   5.9667   4.4498   28.254   7.4771   22.854   7.9410 5.399563 10.90716 
1 1 1   16   35    4 o   31.097   5.2174   11.431   3.5385   5.3452   4.9838   17.616   5.0249   22.278   8.3228   39.917   6.2941 -17.63951 10.43478 
1 1 1   16   35    5 o   63.257   3.5681   42.660   4.4513   42.239   5.8277   43.250   6.8966   63.217   4.6093   63.296   5.4479 -0.7931900E-01 7.136159 
1 1 1   16   35    6 o   34.456   4.8819   13.744   3.3220   7.5890   4.5548   20.738   4.8557   25.161   8.0337   43.752   5.5491 -18.59100 9.763813 
1 1 1   16   35    7 o   50.444   3.8658   27.784   3.8105   28.943   4.9727   26.135   5.9307   52.192   4.7639   48.696   6.0896 3.496433 7.731568 
1 1 1   16   35    8 o   41.697   4.7845   19.959   3.8257   23.616   5.3903   16.247   5.4305   46.439   5.8036   36.954   7.6081 9.484665 9.568995 
1 1 1   16   35    9 o   32.008   5.4533   12.727   3.4390   10.595   5.4564   14.132   4.4295   28.941   8.7151   35.075   6.5574 -6.134670 10.90653 
1 1 1   16   35   10 o   25.673   5.9416   8.1531   3.5178   8.7720   5.0385   7.5645   4.9136   26.495   8.4484   24.851   8.3569 1.643898 11.88328 
1 1 1   16   35   11 o   15.959   5.2484  -3.5909   3.3223  -5.4734   3.7932   2.6106   6.8848   11.152   5.4119   20.766   8.9940 -9.613957 10.49670 
1 1 1   16   35   12 o   35.709   6.7895   18.003   4.5044   18.673   4.9226   14.554   11.168   40.905   6.0171   30.513   12.173 10.39145 13.57895 
1 1 1   16   35   13 o   29.495   7.2890   12.923   5.5225   14.766   6.3255   7.0165   11.326   33.345   9.1935   25.645   11.314 7.699486 14.57793 
1 1 1   16   35   14 o   43.918   5.5643   23.268   4.0937   23.052   4.7377   23.904   8.1331   45.967   5.1533   41.868   9.8636 4.099415 11.12864 
1 1 1   16   35   15 o   22.673   5.9693   4.7188   3.3815   2.4616   3.9770   10.608   6.4241   17.558   7.1614   27.788   9.5523 -10.22985 11.93870 
1 1 1   16   35   16 o   31.064   8.2771   14.371   6.8342   10.280   8.5558   21.581   11.359   26.995   10.691   35.134   12.639 -8.138664 16.55430 
1 1 1   16   35   17 o   35.086   5.3142   15.334   3.6770   12.246   5.4415   17.929   4.9881   30.551   8.5638   39.621   6.2948 -9.069799 10.62843 
1 1 1   16   35   18 o   20.178   5.4625   4.4418   3.1681   2.6619   4.7277   5.8926   4.2682   18.395   7.6873   21.961   7.7628 -3.565479 10.92504 
1 1 1   16   35   19 o   44.071   4.9538   22.211   4.1326   31.982   6.6784   16.148   5.2609   52.350   6.3786   35.792   7.5810 16.55806 9.907525 
1 1 1   16   35   20 f   16.404   7.1750   0.0000   0.0000  ?   ?    1.1670   4.4673  ?   ?    16.404   7.1750      ?      ? 
1 1 1   16   35   21 o   46.787   4.3574   24.901   3.9909   22.036   5.0555   29.639   6.5015   43.739   5.7791   49.834   6.5231 -6.094410 8.714862 
1 1 1   16   35   22 o   12.586   4.1148  -1.1879   2.0468  -1.4824   2.3426  -0.2374   4.2084   10.271   4.7646   14.901   6.7100 -4.629642 8.229586 
1 1 1   16   35   23 o   21.755   4.9647   4.6849   2.2024   3.0673   2.5117   10.067   4.5814   16.517   5.9433   26.993   7.9542 -10.47577 9.929309 
1 1 1   16   35   24 o   29.548   4.6627   10.388   2.3729   9.8646   2.7049   12.137   4.9436   29.794   4.5393   29.302   8.1461 0.4915867 9.325430 
1 1 1   16   35   25 o   22.988   4.6386   4.3410   1.7869   2.9561   1.9392   12.130   4.5988   16.024   5.2500   29.952   7.6489 -13.92861 9.277301 
1 1 1   16   35   26 o   14.142   4.6231  -1.0051   3.0847  -1.5240   4.5358  -0.5587   4.2075   14.034   6.5564   14.249   6.5196 -0.2142954 9.246139 
1 1 1   16   36    0 o   50.274   3.6783   27.047   5.1300   27.047   5.1300   27.047   5.1300   50.274   5.2018   50.274   5.2018 -0.000000 0.000000 
1 1 1   16   36    1 o   38.291   5.6466   18.667   3.5779   19.561   4.0675   15.610   7.5219   42.826   4.7488   33.755   10.246 9.071823 11.29311 
1 1 1   16   36    2 o   25.625   6.2387   7.2187   3.6106   5.5036   4.2870   11.405   6.6972   21.957   7.7780   29.294   9.7564 -7.336945 12.47734 
1 1 1   16   36    3 o   19.937   6.4839  -1.2723   3.8310  -2.5603   4.0964   7.7100   10.818   13.472   6.2691   26.401   11.352 -12.92991 12.96790 
1 1 1   16   36    4 o   62.606   7.8337   53.220   8.0382   53.319   9.2985   52.928   15.990   68.392   6.7980   56.820   14.116 11.57167 15.66733 
1 1 1   16   36    5 o   26.792   6.8409   8.0056   4.8902   3.3186   6.3147   15.028   7.7294   20.870   8.8108   32.714   10.467 -11.84382 13.68187 
1 1 1   16   36    6 o   66.611   4.8929   50.822   6.4168   40.658   8.8291   62.201   9.3422   58.799   7.5079   74.423   6.2764 -15.62463 9.785806 
1 1 1   16   36    7 o   39.529   8.7142   18.609   6.3650   13.656   7.0662   39.916   14.656   31.449   10.003   47.608   14.272 -16.15862 17.42842 
1 1 1   16   36    8 o   38.704   6.8011   20.619   5.3007   23.330   6.9517   16.853   8.1929   43.344   8.3159   34.065   10.764 9.278896 13.60216 
1 1 1   16   36    9 o   16.529   5.6064  -8.2704   4.8671 -13.1662   5.9846   1.2925   8.3641   12.118   6.0462   20.940   9.4430 -8.821983 11.21284 
1 1 1   16   36   10 o   34.165   8.0282   18.338   6.4883   16.436   10.898   19.382   8.0755   31.558   12.171   36.772   10.473 -5.214087 16.05650 
1 1 1   16   36   11 o   15.993   5.4419  -7.4266   5.2322 -12.1192   7.5185  -3.0199   7.2859   14.445   7.1305   17.541   8.2227 -3.095884 10.88380 
1 1 1   16   36   12 o   39.592   5.3899   18.882   4.1490   24.812   6.1612   13.962   5.6123   46.343   6.6474   32.841   8.4862 13.50201 10.77978 
1 1 1   16   36   13 o   51.109   4.6298   30.076   4.7242   29.598   6.8347   30.513   6.5372   50.490   6.7683   51.727   6.3189 -1.236843 9.259544 
1 1 1   16   36   14 o   26.736   5.7325   9.6294   3.6757   4.5937   5.9944   12.664   4.6531   21.349   8.7639   32.122   7.3918 -10.77251 11.46493 
1 1 1   16   36   15 o   60.253   6.2814   43.654   5.9305   41.388   6.6683   52.226   12.971   61.029   5.4632   59.476   11.313 1.553780 12.56278 
1 1 1   16   36   16 o   62.438   4.3912   45.289   5.2257   46.523   6.5823   43.184   8.5942   64.986   5.0644   59.890   7.1750 5.096043 8.782322 
1 1 1   16   36   17 o   22.247   5.8089   5.8647   3.4355   3.7333   4.4711   8.9372   5.3681   19.054   7.6620   25.439   8.7332 -6.384682 11.61788 
1 1 1   16   36   18 o   24.310   5.0700   7.4687   3.1407   12.524   4.3027   1.7029   4.5949   31.644   6.9857   16.975   7.3498 14.66892 10.13995 
1 1 1   16   36   19 o   38.275   5.8021   19.928   4.2016   17.181   7.0839   21.419   5.2186   33.704   9.8778   42.846   6.0899 -9.142315 11.60419 
1 1 1   16   36   20 o   32.652   4.7811   13.681   3.0360   16.897   4.0213   9.4177   4.6299   38.847   5.1759   26.457   8.0402 12.39020 9.562160 
1 1 1   16   36   21 o   32.668   5.4718   15.044   3.6116   11.275   5.9317   17.264   4.5528   27.104   9.1819   38.231   5.9543 -11.12652 10.94354 
1 1 1   16   36   22 o   23.728   5.2032   7.6148   2.7963   5.8802   3.9819   9.3024   3.9277   21.010   7.4908   26.447   7.2237 -5.437637 10.40639 
1 1 1   16   36   23 o   14.895   4.3511   1.7813   1.9404   1.8552   2.2589   1.5733   3.7904   14.132   5.5222   15.658   6.7255 -1.526245 8.702160 
1 1 1   16   36   24 o   14.447   4.4493   1.2027   1.9832   1.4067   2.1679   0.1557   4.9109   13.232   5.3292   15.662   7.1264 -2.429869 8.898687 
1 1 1   16   36   25 o   22.513   5.6968   5.7689   3.3846   1.7271   4.1637   13.642   5.8112   15.881   6.9369   29.144   9.0385 -13.26240 11.39360 
1 1 1   16   37    0 o   15.858   7.1798   2.8342   6.9985   2.8342   6.9985   2.8342   6.9985   15.858   10.154   15.858   10.154 -0.000000 0.000000 
1 1 1   16   37    1 o   18.552   6.1730  -1.9566   4.8777  -2.1689   5.5208  -1.2014   10.413   15.887   7.3486   21.218   9.9207 -5.330696 12.34595 
1 1 1   16   37    2 o   71.621   5.3329   57.299   6.5047   68.907   13.545   53.819   7.4159   73.109   9.2632   70.132   5.2871 2.976822 10.66583 
1 1 1   16   37    3 o   21.600   5.5680   5.2910   3.4718   0.1618   5.9125   7.9901   4.2890   17.857   8.0007   25.343   7.7459 -7.485826 11.13598 
1 1 1   16   37    4 o   22.898   5.2538   5.9820   2.7942   8.7625   4.3264   3.9921   3.6599   26.513   7.7032   19.283   7.1464 7.229683 10.50763 
1 1 1   16   37    5 o   16.527   4.8114   1.9228   2.5475   1.6404   3.9490   2.1241   3.3339   16.644   6.9942   16.410   6.6090 0.2336025 9.622739 
1 1 1   16   37    6 o   31.401   5.0153   11.850   3.2531   7.1168   4.4904   17.078   4.7194   23.901   7.9888   38.902   6.0657 -15.00173 10.03070 
1 1 1   16   37    7 o   32.328   5.2225   12.802   3.3116   14.481   4.7176   11.170   4.6497   34.768   7.0303   29.887   7.7248 4.881382 10.44501 
1 1 1   16   37    8 o   37.453   5.1717   17.038   3.7633   18.776   5.1061   14.971   5.5681   40.601   6.2881   34.305   8.2125 6.296803 10.34331 
1 1 1   16   37    9 o   22.315   6.1812   5.7036   4.0230   6.1576   5.4145   5.1441   6.0107   22.722   8.6290   21.907   8.8528 0.8154716 12.36250 
1 1 1   16   37   10 o   38.939   5.1383   17.949   3.9056   15.653   5.2207   20.869   5.8857   35.694   7.5460   42.184   6.9763 -6.490086 10.27667 
1 1 1   16   37   11 o   29.979   5.3146   11.651   3.7292   17.653   5.0345   4.3538   5.5510   39.171   6.4262   20.788   8.4667 18.38360 10.62929 
1 1 1   16   37   12 o   12.799   4.3589  -6.5528   3.3662  -1.7387   4.8907 -10.8865   4.6403   15.065   6.9486   10.532   5.2647 4.532858 8.717833 
1 1 1   16   37   13 o   48.499   4.4848   27.208   4.3415   25.115   5.9620   29.571   6.3346   46.437   6.4194   50.560   6.2645 -4.122314 8.969543 
1 1 1   16   37   14 o   26.531   7.5037   10.990   6.3636   14.551   8.3953   6.1797   9.7563   29.733   10.849   23.329   10.369 6.403805 15.00742 
1 1 1   16   37   15 o   35.023   5.3018   15.657   3.6059   14.269   5.0358   17.118   5.1658   33.117   7.7353   36.929   7.2527 -3.812351 10.60360 
1 1 1   16   37   16 o   46.327   4.1376   25.028   3.7444   30.243   5.2775   19.741   5.3135   52.017   5.0728   40.636   6.5379 11.38152 8.275126 
1 1 1   16   37   17 o   18.282   5.1582   3.3346   2.7764   2.9359   3.5410   3.9710   4.4733   17.320   6.8717   19.243   7.6946 -1.923294 10.31635 
1 1 1   16   37   18 o   25.771   4.9361   8.2842   2.6848   5.7473   3.6231   11.374   3.9983   21.305   7.1760   30.238   6.7798 -8.933573 9.872242 
1 1 1   16   37   19 o   23.900   5.1475   7.7648   2.7729   9.2334   3.6905   5.8608   4.2020   26.771   6.8612   21.029   7.6753 5.741922 10.29494 
1 1 1   16   37   20 o   38.425   4.0641   17.069   3.0647   15.728   3.9206   19.177   4.9140   36.951   5.3052   39.898   6.1582 -2.947510 8.128219 
1 1 1   16   37   21 o   33.217   6.7497   17.350   4.1443   17.083   4.3896   19.535   12.573   38.109   5.7592   28.324   12.209 9.785521 13.49932 
1 1 1   16   37   22 o   51.108   4.0247   31.570   3.9316   25.594   6.0136   36.032   5.1958   45.382   6.6256   56.833   4.5711 -11.45131 8.049426 
1 1 1   16   37   23 o   22.672   5.2261   6.8892   2.6555   5.7325   3.3529   8.8357   4.3495   20.685   6.9032   24.658   7.8481 -3.972830 10.45214 
1 1 1   16   38    0 o   8.8707   4.5247  -6.3084   5.0593  -6.3084   5.0593  -6.3084   5.0593   8.8707   6.3989   8.8707   6.3989 -0.000000 0.000000 
1 1 1   16   38    1 o   33.883   5.8314   14.407   3.9037   17.306   5.9473   12.213   5.1744   36.922   8.2619   30.845   8.2318 6.077003 11.66282 
1 1 1   16   38    2 o   45.259   4.3910   23.281   3.9322   19.478   5.4749   27.332   5.6514   41.017   6.6738   49.502   5.7083 -8.484241 8.782079 
1 1 1   16   38    3 o   18.414   5.2720   2.7796   3.1117   4.5100   4.2055   0.6865   4.6255   20.232   7.6277   16.596   7.2797 3.635534 10.54403 
1 1 1   16   38    4 o   66.862   3.6314   48.867   4.8379   43.650   6.7225   54.471   6.9677   62.928   5.3414   70.795   4.9210 -7.867168 7.262717 
1 1 1   16   38    5 o   29.512   5.2719   11.373   3.2743   7.1168   5.0129   14.539   4.3241   23.736   8.4106   35.288   6.3589 -11.55214 10.54387 
1 1 1   16   38    6 o   33.286   4.8477   13.131   3.1024   14.829   4.7254   11.845   4.1130   35.118   6.9758   31.454   6.7333 3.664095 9.695313 
1 1 1   16   38    7 o   17.381   4.9455   1.8899   2.7921   5.0148   4.1084  -0.7922   3.8062   20.733   7.5871   14.028   6.3457 6.704726 9.891014 
1 1 1   16   38    8 o   34.690   4.9431   14.623   3.3623   10.358   4.6825   19.162   4.8310   28.289   7.9488   41.092   5.8783 -12.80343 9.886276 
1 1 1   16   38    9 o   16.269   4.9286   1.2583   2.9095   2.4588   3.9681  -0.1377   4.2789   17.312   7.1226   15.225   6.8141 2.087629 9.857129 
1 1 1   16   38   10 o   59.785   3.8301   40.553   4.4890   37.317   6.8439   42.996   5.9469   56.904   6.0136   62.665   4.7450 -5.761452 7.660166 
1 1 1   16   38   11 o   14.918   4.7949  -0.6683   3.1085  -0.1101   4.7006  -1.1021   4.1440   15.679   7.0743   14.157   6.4745 1.521977 9.589854 
1 1 1   16   38   12 o   20.282   5.2871   3.2157   3.2764  -1.9132   4.3618   9.8569   4.9634   13.882   6.4635   26.683   8.3689 -12.80066 10.57425 
1 1 1   16   38   13 o   27.185   6.5912   11.825   4.7143   13.761   5.3978   5.5981   9.6791   31.761   8.3764   22.609   10.179 9.152557 13.18235 
1 1 1   16   38   15 o   17.441   5.0976   2.5896   2.9482   3.8549   3.9729   1.0388   4.3982   18.714   7.3214   16.167   7.0951 2.546984 10.19521 
1 1 1   16   38   16 o   22.900   5.4722   7.1265   2.9800   7.3087   4.0670   6.9152   4.3790   23.279   7.6029   22.521   7.8725 0.7578125 10.94444 
1 1 1   16   38   17 o   19.539   5.8422   2.4430   3.1384   0.6625   3.4786   10.235   7.2771   14.340   6.3013   24.737   9.8396 -10.39781 11.68438 
1 1 1   16   38   18 o   17.026   4.7914   2.6969   2.4382   1.3360   3.1447   4.7477   3.8604   14.591   6.1916   19.461   7.3141 -4.870159 9.582886 
1 1 1   16   38   19 o   30.476   4.9868   12.007   2.9513   11.848   3.8644   12.229   4.5720   30.811   6.4763   30.140   7.5848 0.6701031 9.973556 
1 1 1   16   38   20 o   43.086   3.8485   21.676   3.2190   21.825   4.1272   21.444   5.1434   44.076   4.6819   42.095   6.1092 1.980942 7.696961 
1 1 1   16   38   21 o   16.452   4.9980   2.2929   2.8477   2.0633   3.5160   2.7308   4.8552   15.591   6.5780   17.314   7.5265 -1.722437 9.995946 
1 1 1   16   39    0 f   17.227   6.9034   5.3295   5.1219   5.3295   5.1219   5.3295   5.1219   17.227   9.7629   17.227   9.7629 -0.000000 0.000000 
1 1 1   16   39    1 o   18.007   5.3788   2.4878   3.3175   2.3396   4.4698   2.6695   4.9501   17.625   7.4256   18.388   7.7837 -0.7621117 10.75757 
1 1 1   16   39    2 o   24.906   5.4846   7.9475   3.2612   4.3171   4.6094   11.586   4.6145   19.821   7.8477   29.990   7.6641 -10.16925 10.96927 
1 1 1   16   39    3 o   15.528   4.7412   0.4585   2.7805  -1.7354   3.8050   2.9725   4.0731   13.174   6.0964   17.882   7.2628 -4.708029 9.482362 
1 1 1   16   39    4 o   45.201   4.1330   23.352   3.7163   20.396   5.1044   26.685   5.4213   41.922   6.0879   48.479   5.5913 -6.557003 8.265952 
1 1 1   16   39    5 o   29.901   5.2621   11.214   3.2927   6.7495   4.3980   16.908   4.9669   22.747   7.8955   37.055   6.9584 -14.30802 10.52418 
1 1 1   16   39    6 o   45.422   4.0075   23.355   3.5942   18.908   4.8523   28.760   5.3499   40.315   6.0180   50.530   5.2938 -10.21472 8.015021 
1 1 1   16   39    7 o   24.239   5.3932   7.6753   2.9273   8.9021   4.2839   6.6007   4.0093   25.930   7.7048   22.548   7.5488 3.381550 10.78646 
1 1 1   16   39    8 o   13.381   4.3964  -1.9581   2.8390  -3.3217   3.9642  -0.5223   4.0678   12.343   5.8782   14.418   6.5391 -2.074980 8.792729 
1 1 1   16   39    9 f   23.596   5.2062   6.8218   3.0858   2.3923   4.3245   11.417   4.4047   17.388   7.3137   29.804   7.4114 -12.41583 10.41246 
1 1 1   16   39   10 o   22.471   5.5640   6.4474   3.1376   8.1183   4.5014   4.8685   4.3757   24.685   7.9969   20.256   7.7382 4.428728 11.12790 
1 1 1   16   39   11 o   55.483   4.0025   35.376   4.4007   37.260   5.9765   33.145   6.5040   57.669   5.1817   53.296   6.1018 4.373215 8.005089 
1 1 1   16   39   12 o   14.868   4.7816  -0.6727   3.0890  -1.8713   4.0867   0.9248   4.7180   13.402   6.2465   16.334   7.2414 -2.931307 9.563250 
1 1 1   16   39   13 o   12.610   4.3965  -5.8573   3.3630  -5.2395   3.8905  -7.6833   6.6887   11.075   5.4003   14.145   6.9392 -3.070345 8.792974 
1 1 1   16   39   14 o   13.974   6.5405   0.0000   0.0000  ?   ?   -1.7748   4.5449  ?   ?    13.974   6.5405      ?      ? 
1 1 1   16   39   15 o   41.633   5.1674   22.424   4.1763   21.327   6.1166   23.383   5.7160   39.676   7.9887   43.590   6.5566 -3.913357 10.33484 
1 1 1   16   39   16 o   28.783   5.5109   10.777   3.1653   8.8149   3.9538   14.278   5.2825   25.657   7.3348   31.909   8.2270 -6.251375 11.02190 
1 1 1   16   39   17 o   41.986   4.2088   20.880   3.5067   17.773   4.7703   24.534   5.1724   38.286   6.2298   45.686   5.6608 -7.399612 8.417612 
1 1 1   16   39   18 o   20.742   5.1664   5.3763   2.7387   3.0842   3.5875   8.5777   4.2399   16.945   6.8428   24.540   7.7424 -7.594429 10.33285 
1 1 1   16   40    0 o   22.707   7.1159   8.6970   4.7859   8.6970   4.7859   8.6970   4.7859   22.707   10.063   22.707   10.063 -0.000000 0.000000 
1 1 1   16   40    1 o   28.801   5.4310   10.895   3.3425   7.2168   4.6851   14.709   4.7701   23.319   8.1439   34.282   7.1874 -10.96278 10.86192 
1 1 1   16   40    2 o   20.181   5.4039   4.7871   3.1759   6.6258   4.0077   1.6834   5.2068   22.699   7.5472   17.664   7.7360 5.035152 10.80770 
1 1 1   16   40    3 o   17.033   4.9721   1.5105   2.8073   5.1049   4.4674  -0.8353   3.6090   20.582   7.8317   13.483   6.1280 7.099814 9.944192 
1 1 1   16   40    4 o   24.567   5.7515   8.0822   3.2780   8.5117   4.8986   7.7340   4.4111   24.978   8.3440   24.155   7.9180 0.8227901 11.50295 
1 1 1   16   40    5 o   21.979   5.3982   6.2063   2.9955   7.7694   4.0544   4.3276   4.4450   24.384   7.5471   19.574   7.7203 4.809689 10.79633 
1 1 1   16   40    6 o   61.784   3.4055   42.637   4.1540   36.359   5.9682   48.536   5.7853   56.755   5.2578   66.813   4.3295 -10.05732 6.810985 
1 1 1   16   40    7 o   19.942   5.3034   4.4262   3.0552   1.5364   4.2322   7.5711   4.4151   16.290   7.0535   23.593   7.9216 -7.302860 10.60677 
1 1 1   16   40    8 o   18.074   5.2273   3.3816   2.9996   3.0404   4.1125   3.7695   4.3846   17.591   7.2464   18.557   7.5359 -0.9663010 10.45468 
1 1 1   16   40    9 o   17.054   5.1658   2.3136   3.1617   3.0387   4.1742   1.3378   4.8425   17.546   7.2708   16.561   7.3400 0.9847851 10.33154 
1 1 1   16   40   10 o   16.974   5.1359   2.2662   3.1520   3.4024   4.1903   0.7855   4.7834   17.914   7.3361   16.033   7.1895 1.880630 10.27172 
1 1 1   16   40   11 o   26.318   5.4214   9.2490   3.4189   15.255   5.0074   4.0040   4.6793   33.799   7.5935   18.838   7.7397 14.96169 10.84273 
1 1 1   16   40   12 o   25.417   6.3424   9.5015   3.8322   8.6512   4.6273   11.358   6.8374   24.665   8.1097   26.169   9.7539 -1.503111 12.68488 
1 1 1   16   40   13 o   17.774   5.2184   3.0467   3.1165   1.3377   4.5960   4.5014   4.2403   16.315   7.2009   19.233   7.5546 -2.918041 10.43672 
1 1 1   16   40   14 f   14.215   4.5438  -2.7861   3.0043  -8.0200   4.0521   3.6036   4.4772   10.191   5.0692   18.239   7.5423 -8.047833 9.087510 
1 1 1   16   40   15 o   30.021   6.0046   13.197   3.6820   14.514   6.0710   12.430   4.6309   30.147   9.2158   29.895   7.7001 0.2519836 12.00925 
1 1 1   16   41    0 o   9.4711   4.6458  -1.6876   4.0239  -1.6876   4.0239  -1.6876   4.0239   9.4711   6.5702   9.4711   6.5702 -0.000000 0.000000 
1 1 1   16   41    1 o   26.794   5.7656   10.353   3.4289   11.866   4.7219   8.6662   4.9873   29.265   7.8880   24.323   8.4112 4.941431 11.53119 
1 1 1   16   41    2 o   20.869   6.1657   5.3966   3.8881   6.5821   8.0397   5.0346   4.4422   21.857   9.5924   19.882   7.7491 1.975636 12.33134 
1 1 1   16   41    3 o   14.851   4.7068  -1.4132   3.0317  -5.2436   4.0184   3.6479   4.6191   11.271   5.4947   18.431   7.6436 -7.159756 9.413670 
1 1 1   16   41    4 o   27.390   5.6053   10.521   3.3387   8.0258   4.6797   13.107   4.7648   23.697   8.1522   31.084   7.6954 -7.387268 11.21063 
1 1 1   16   41    5 f   33.187   5.1391   13.396   3.2345   19.371   5.4829   10.207   4.0058   38.523   7.3795   27.851   7.1544 10.67261 10.27823 
1 1 1   16   41    6 o   31.557   5.9105   13.618   3.6867   16.715   6.1142   11.849   4.6213   33.650   8.9336   29.464   7.7413 4.185894 11.82101 
1 1 1   16   41    7 o   24.048   4.9975   7.2696   3.1897   13.497   4.4526   0.7041   4.5717   32.319   7.0821   15.777   7.0528 16.54238 9.994915 
1 1 1   16   41    8 o   17.642   5.2439   2.9484   3.1414   3.6726   4.0324   1.8303   5.0104   18.168   7.2884   17.116   7.5413 1.051270 10.48776 
1 1 1   16   41    9 o   24.456   5.6815   8.4638   3.2111   7.7865   4.4140   9.2252   4.6801   23.536   7.9206   25.376   8.1475 -1.839802 11.36300 
1 1 1   16   41   10 o   46.339   3.8334   24.940   3.5483   23.401   4.9020   26.634   5.1428   44.777   5.4738   47.901   5.3681 -3.124371 7.666746 
1 1 1   16   41   11 o   15.947   4.9150   1.4855   2.9970   2.9477   4.1903  -0.0458   4.2881   17.222   7.2194   14.672   6.6716 2.549719 9.830072 
1 1 1   16   41   12 o   29.148   6.7021   13.779   4.1815   16.664   8.7073   12.914   4.7672   28.157   10.875   30.139   7.8367 -1.982571 13.40428 
1 1 1   16   42    0 o   18.247   6.8077   6.3541   4.6323   6.3541   4.6323   6.3541   4.6323   18.247   9.6276   18.247   9.6276 -0.000000 0.000000 
1 1 1   16   42    1 o   19.856   5.4917   5.0734   3.2274   6.3217   4.3901   3.6056   4.7608   21.376   7.8409   18.336   7.6912 3.040289 10.98335 
1 1 1   16   42    2 o   38.616   6.4672   22.427   4.7371   22.727   8.6444   22.298   5.6631   35.094   11.052   42.139   6.7196 -7.045208 12.93441 
1 1 1   16   42    3 o   27.916   5.6035   11.146   3.3969   14.127   4.8283   8.2232   4.7801   32.202   7.6084   23.630   8.2285 8.571503 11.20701 
1 1 1   16   42    4 o   23.599   5.8212   8.1768   3.3663   7.4136   4.5026   9.1440   5.0688   22.656   7.9767   24.542   8.4804 -1.886042 11.64236 
1 1 1   16   42    5 o   12.212   4.0347  -3.4973   2.6461  -8.4797   3.8131   1.1307   3.6750   9.5433   4.7706   14.880   6.5082 -5.336791 8.069389 
1 1 1   16   42    6 o   23.860   6.7920   7.7539   3.9065   6.2274   4.2398   16.333   10.051   21.017   7.7059   26.702   11.187 -5.684740 13.58403 
1 1 1   17    0    0 o   15.787   5.4348   3.6907   2.8280   3.6907   2.8280   3.6907   2.8280   15.787   7.6859   15.787   7.6859 -0.000000 0.000000 
1 1 1   17    0    1 o   44.777   2.2733   20.376   2.8493   20.376   2.8493   20.376   2.8493   44.777   3.2149   44.777   3.2149 -0.000000 0.000000 
1 1 1   17    0    2 o  108.018   2.2907  117.098   6.9846  117.098   6.9846  117.098   6.9846  108.018   3.2395  108.018   3.2395 -0.000000 0.000000 
1 1 1   17    0    3 o   19.997   4.7681   5.1719   2.4049   5.1719   2.4049   5.1719   2.4049   19.997   6.7432   19.997   6.7432 -0.000000 0.000000 
1 1 1   17    0    4 o  143.666   4.1552  208.053   16.824  208.053   16.824  208.053   16.824  143.666   5.8764  143.666   5.8764 -0.000000 0.000000 
1 1 1   17    0    5 o   60.246   3.0208   36.898   5.0954   36.898   5.0954   36.898   5.0954   60.246   4.2720   60.246   4.2720 -0.000000 0.000000 
1 1 1   17    0    6 o  174.606   2.5583  305.622   12.622  305.622   12.622  305.622   12.622  174.606   3.6179  174.606   3.6179 -0.000000 0.000000 
1 1 1   17    0    7 o   56.752   2.4592   32.604   3.9168   32.604   3.9168   32.604   3.9168   56.752   3.4778   56.752   3.4778 -0.000000 0.000000 
1 1 1   17    0    8 f  118.401   2.3141  140.648   7.7366  140.648   7.7366  140.648   7.7366  118.401   3.2726  118.401   3.2726 -0.000000 0.000000 
1 1 1   17    0    9 o  127.460   2.0226  162.832   7.2834  162.832   7.2834  162.832   7.2834  127.460   2.8603  127.460   2.8603 -0.000000 0.000000 
1 1 1   17    0   10 o  107.302   1.9460  115.455   5.8975  115.455   5.8975  115.455   5.8975  107.302   2.7521  107.302   2.7521 -0.000000 0.000000 
1 1 1   17    0   11 o  123.088   1.9922  151.883   6.9278  151.883   6.9278  151.883   6.9278  123.088   2.8174  123.088   2.8174 -0.000000 0.000000 
1 1 1   17    0   12 o  112.221   1.9747  126.292   6.2594  126.292   6.2594  126.292   6.2594  112.221   2.7927  112.221   2.7927 -0.000000 0.000000 
1 1 1   17    0   13 o   16.641   4.7861   3.8814   2.2004   3.8814   2.2004   3.8814   2.2004   16.641   6.7686   16.641   6.7686 -0.000000 0.000000 
1 1 1   17    0   14 o   29.585   3.1639   9.1806   2.5221   9.1806   2.5221   9.1806   2.5221   29.585   4.4744   29.585   4.4744 -0.000000 0.000000 
1 1 1   17    0   15 o  222.847   2.8832  498.294   18.159  498.294   18.159  498.294   18.159  222.847   4.0775  222.847   4.0775 -0.000000 0.000000 
1 1 1   17    0   16 o  186.317   2.6147  348.319   13.767  348.319   13.767  348.319   13.767  186.317   3.6978  186.317   3.6978 -0.000000 0.000000 
1 1 1   17    0   17 o   7.5387   3.5922  -0.7633   2.1285  -0.7633   2.1285  -0.7633   2.1285   7.5387   5.0801   7.5387   5.0801 -0.000000 0.000000 
1 1 1   17    0   18 o   11.210   4.6035   1.5969   2.3492   1.5969   2.3492   1.5969   2.3492   11.210   6.5104   11.210   6.5104 -0.000000 0.000000 
1 1 1   17    0   19 o   13.086   4.4528   2.5463   1.8930   2.5463   1.8930   2.5463   1.8930   13.086   6.2973   13.086   6.2973 -0.000000 0.000000 
1 1 1   17    0   20 o   30.747   2.9329   10.001   2.4783   10.001   2.4783   10.001   2.4783   30.747   4.1477   30.747   4.1477 -0.000000 0.000000 
1 1 1   17    0   21 o   57.150   2.2723   33.064   3.6487   33.064   3.6487   33.064   3.6487   57.150   3.2135   57.150   3.2135 -0.000000 0.000000 
1 1 1   17    0   22 o   74.989   2.2371   56.703   4.7266   56.703   4.7266   56.703   4.7266   74.989   3.1637   74.989   3.1637 -0.000000 0.000000 
1 1 1   17    0   23 o  128.343   2.3370  165.665   8.4709  165.665   8.4709  165.665   8.4709  128.343   3.3049  128.343   3.3049 -0.000000 0.000000 
1 1 1   17    0   24 o   67.937   2.2595   46.629   4.3212   46.629   4.3212   46.629   4.3212   67.937   3.1954   67.937   3.1954 -0.000000 0.000000 
1 1 1   17    0   25 o   70.012   2.2644   49.518   4.4640   49.518   4.4640   49.518   4.4640   70.012   3.2024   70.012   3.2024 -0.000000 0.000000 
1 1 1   17    0   26 o   23.033   4.3236   6.3648   2.4277   6.3648   2.4277   6.3648   2.4277   23.033   6.1144   23.033   6.1144 -0.000000 0.000000 
1 1 1   17    0   27 o  180.193   2.6938  327.233   13.716  327.233   13.716  327.233   13.716  180.193   3.8096  180.193   3.8096 -0.000000 0.000000 
1 1 1   17    0   28 o   64.534   2.8835   42.473   5.2200   42.473   5.2200   42.473   5.2200   64.534   4.0778   64.534   4.0778 -0.000000 0.000000 
1 1 1   17    0   29 o   68.221   2.3302   47.151   4.4738   47.151   4.4738   47.151   4.4738   68.221   3.2953   68.221   3.2953 -0.000000 0.000000 
1 1 1   17    0   30 o   37.421   3.0109   14.692   3.1160   14.692   3.1160   14.692   3.1160   37.421   4.2580   37.421   4.2580 -0.000000 0.000000 
1 1 1   17    0   31 o   13.899   4.6052   2.9074   2.0125   2.9074   2.0125   2.9074   2.0125   13.899   6.5128   13.899   6.5128 -0.000000 0.000000 
1 1 1   17    0   32 o   3.2201   1.6946  -3.3876   1.1245  -3.3876   1.1245  -3.3876   1.1245   3.2201   2.3965   3.2201   2.3965 -0.000000 0.000000 
1 1 1   17    0   34 o   75.492   4.0069   59.625   8.4598   59.625   8.4598   59.625   8.4598   75.492   5.6666   75.492   5.6666 -0.000000 0.000000 
1 1 1   17    0   35 o   40.889   6.1871   19.898   6.2808   19.898   6.2808   19.898   6.2808   40.889   8.7499   40.889   8.7499 -0.000000 0.000000 
1 1 1   17    0   36 o   26.613   4.1517   8.2455   2.7301   8.2455   2.7301   8.2455   2.7301   26.613   5.8714   26.613   5.8714 -0.000000 0.000000 
1 1 1   17    0   37 o   22.529   5.4558   6.9056   3.1171   6.9056   3.1171   6.9056   3.1171   22.529   7.7157   22.529   7.7157 -0.000000 0.000000 
1 1 1   17    0   38 o   14.834   4.7463   3.3495   2.1293   3.3495   2.1293   3.3495   2.1293   14.834   6.7124   14.834   6.7124 -0.000000 0.000000 
1 1 1   17    0   39 o   3.4457   1.7921  -2.1759   1.0045  -2.1759   1.0045  -2.1759   1.0045   3.4457   2.5345   3.4457   2.5345 -0.000000 0.000000 
1 1 1   17    0   40 o   34.517   2.6600   12.608   2.5429   12.608   2.5429   12.608   2.5429   34.517   3.7618   34.517   3.7618 -0.000000 0.000000 
1 1 1   17    0   41 o   9.6799   4.6849  -1.3999   3.8497  -1.3999   3.8497  -1.3999   3.8497   9.6799   6.6254   9.6799   6.6254 -0.000000 0.000000 
1 1 1   17    0   42 o   11.852   5.3715   1.1878   3.9259   1.1878   3.9259   1.1878   3.9259   11.852   7.5965   11.852   7.5965 -0.000000 0.000000 
1 1 1   17    0   44 o   11.854   5.7120  -0.7391   5.6088  -0.7391   5.6088  -0.7391   5.6088   11.854   8.0780   11.854   8.0780 -0.000000 0.000000 
1 1 1   17    0   45 o   15.697   6.8791   4.2669   5.9182   4.2669   5.9182   4.2669   5.9182   15.697   9.7285   15.697   9.7285 -0.000000 0.000000 
1 1 1   17    0   46 o   11.377   5.5351  -1.0223   5.5270  -1.0223   5.5270  -1.0223   5.5270   11.377   7.8278   11.377   7.8278 -0.000000 0.000000 
1 1 1   17    1    0 o  247.135   2.6387  611.901   18.435  611.901   18.435  611.901   18.435  247.135   3.7317  247.135   3.7317 -0.000000 0.000000 
1 1 1   17    1    1 o   48.419   2.3915   23.571   2.2945   22.863   3.4613   24.127   3.0646   47.761   3.6235   49.078   3.1222 -1.316605 4.783096 
1 1 1   17    1    2 o  141.422   2.3971  200.491   6.7757  208.623   9.5757  192.336   9.5889  144.301   3.3180  138.542   3.4606 5.758591 4.794267 
1 1 1   17    1    3 o  147.813   2.7144  219.394   7.8498  220.745   10.119  217.353   12.439  148.425   3.4089  147.201   4.2252 1.224442 5.428864 
1 1 1   17    1    4 o   87.456   3.8078   76.746   6.6406   85.342   9.5965   68.848   9.1987   92.162   5.2063   82.751   5.5581 9.411026 7.615659 
1 1 1   17    1    5 o  133.838   3.3751  180.980   7.7795  182.094   8.9743  177.613   15.605  134.810   3.3285  132.866   5.8724 1.943787 6.750140 
1 1 1   17    1    6 o  166.210   2.5146  276.972   8.3548  287.202   11.819  266.754   11.812  169.286   3.4909  163.135   3.6202 6.150879 5.029151 
1 1 1   17    1    7 o   71.761   2.3362   51.675   3.3479   49.053   4.7762   54.208   4.6941   69.964   3.4133   73.558   3.1908 -3.594276 4.672438 
1 1 1   17    1    8 o   93.636   2.1217   88.007   3.9438   86.257   5.9196   89.404   5.2885   92.787   3.1898   94.485   2.7986 -1.697807 4.243481 
1 1 1   17    1    9 o  141.673   2.2434  201.290   6.2958  199.718   9.5699  202.489   8.3595  141.165   3.3896  142.180   2.9398 -1.014740 4.486826 
1 1 1   17    1   10 o   78.071   2.0835   61.145   3.2314   60.317   4.8422   61.811   4.3388   77.585   3.1206   78.557   2.7616 -0.9720688 4.167042 
1 1 1   17    1   11 o   22.062   3.6382   5.1293   1.5964   3.7243   2.2667   6.5120   2.2487   19.069   5.5872   25.056   4.6615 -5.986847 7.276417 
1 1 1   17    1   12 o   83.981   2.0936   70.869   3.4868   69.189   5.2510   72.194   4.6633   83.076   3.1604   84.887   2.7468 -1.810928 4.187215 
1 1 1   17    1   13 o  111.329   2.1133  124.170   4.6648  124.694   7.0847  123.769   6.1980  111.519   3.1764  111.139   2.7884 0.3806152 4.226693 
1 1 1   17    1   14 o   60.591   2.2683   36.819   2.7481   37.815   3.8921   35.830   3.8807   61.410   3.1689   59.773   3.2462 1.636917 4.536508 
1 1 1   17    1   15 o  127.678   2.3303  163.537   5.9488  158.655   8.3892  168.475   8.4369  125.756   3.3355  129.599   3.2550 -3.843544 4.660533 
1 1 1   17    1   16 o  135.587   2.3567  184.511   6.3904  186.312   9.0305  182.705   9.0442  136.253   3.3139  134.922   3.3517 1.330994 4.713322 
1 1 1   17    1   17 o   68.644   2.6818   47.327   3.6797   45.195   5.1237   49.597   5.2879   67.046   3.8210   70.241   3.7641 -3.194641 5.363632 
1 1 1   17    1   18 o  114.349   2.7994  131.583   6.4019  132.550   9.0439  130.612   9.0634  114.773   3.9399  113.924   3.9778 0.8488235 5.598726 
1 1 1   17    1   19 o   91.241   2.1869   83.588   3.9900   81.537   5.6017   85.699   5.6848   90.104   3.1085   92.379   3.0769 -2.274788 4.373768 
1 1 1   17    1   20 o   39.526   2.5681   15.750   2.0269   14.798   2.8765   16.688   2.8564   38.330   3.7523   40.722   3.5072 -2.392944 5.136161 
1 1 1   17    1   21 o   58.044   2.3010   34.090   2.6520   38.359   3.7248   29.700   3.7768   61.776   3.0148   54.312   3.4770 7.463745 4.601956 
1 1 1   17    1   22 o   42.388   2.6609   18.076   2.2307   17.819   2.9338   18.429   3.4343   42.057   3.4878   42.719   4.0196 -0.6622047 5.321844 
1 1 1   17    1   23 o   32.428   2.7635   10.642   1.7895   11.048   2.4962   10.213   2.5667   33.076   3.7735   31.780   4.0383 1.296015 5.526927 
1 1 1   17    1   24 o   98.226   2.2581   97.237   4.4339  100.428   6.2571   94.018   6.2839   99.859   3.1330   96.593   3.2528 3.265884 4.516187 
1 1 1   17    1   25 f   48.124   2.3919   23.376   2.3010   24.063   3.2409   22.678   3.2674   48.845   3.3175   47.403   3.4464 1.442257 4.783724 
1 1 1   17    1   26 o   49.611   2.8089   25.106   2.7638   28.494   3.8823   21.625   3.9356   53.077   3.6572   46.145   4.2643 6.931721 5.617793 
1 1 1   17    1   27 o   76.677   3.3095   59.868   4.7232   59.734   5.7185   60.155   8.3784   76.813   3.7223   76.540   5.4732 0.2730484 6.619015 
1 1 1   17    1   28 o   52.469   3.1590   26.533   2.9606   31.532   5.8550   24.816   3.4317   55.409   5.2834   49.529   3.4644 5.880257 6.317925 
1 1 1   17    1   29 o   46.135   2.6354   21.552   2.4136   22.199   3.6651   21.056   3.2073   46.706   3.9235   45.565   3.5195 1.141422 5.270750 
1 1 1   17    1   30 o   31.378   3.9758   8.9155   2.2669   6.7474   2.6516   14.805   4.3703   25.058   5.4432   37.697   5.7966 -12.63832 7.951680 
1 1 1   17    1   31 o   22.343   4.6010   5.2607   1.9957   5.1866   2.3082   5.4803   3.9716   21.919   5.3131   22.767   7.5132 -0.8486271 9.202013 
1 1 1   17    1   32 o   36.559   3.7553   13.905   2.7437   14.657   3.9587   13.210   3.8061   37.518   5.2756   35.599   5.3458 1.919483 7.510633 
1 1 1   17    1   33 o   47.651   3.6229   23.751   3.4191   27.979   4.9126   19.779   4.7618   51.921   4.7308   43.381   5.4882 8.539173 7.245796 
1 1 1   17    1   34 o   36.410   2.9322   13.701   2.1324   14.383   3.0011   13.005   3.0306   37.362   4.0162   35.458   4.2734 1.903236 5.864465 
1 1 1   17    1   35 o   22.499   3.8852   5.6652   1.7287   4.9698   2.6494   6.1807   2.2812   21.157   5.9903   23.842   4.9494 -2.685593 7.770478 
1 1 1   17    1   36 o   41.642   3.8025   16.839   2.6643   21.760   5.8325   15.541   2.9950   44.516   6.5510   38.767   3.8629 5.749790 7.605053 
1 1 1   17    1   37 o   11.194   4.3751   0.0000   0.0000  ?   ?    0.8688   1.4181  ?   ?    11.194   4.3751      ?      ? 
1 1 1   17    1   38 o   44.971   7.1548   23.014   6.4351   23.014   6.4351  ?   ?    44.971   7.1548  ?   ?       ?      ? 
1 1 1   17    1   39 o   37.303   4.2951   16.147   2.8188   17.058   3.4152   14.201   4.9928   40.210   4.2467   34.397   7.4671 5.813595 8.590248 
1 1 1   17    1   40 o   13.792   4.3217   0.2989   1.6640   0.2405   1.7845   0.6883   4.6069   10.937   4.6533   16.648   7.2839 -5.710832 8.643415 
1 1 1   17    1   41 o   24.417   4.8211   4.4043   2.0379   2.6643   2.2238   13.527   5.0920   15.966   5.6074   32.868   7.8440 -16.90240 9.642162 
1 1 1   17    1   42 o   19.951   4.9843   3.8938   1.8908   3.5392   2.0326   6.1718   5.1513   17.623   5.3217   22.278   8.4294 -4.654770 9.968671 
1 1 1   17    1   44 o   15.176   6.6194   0.0000   0.0000  ?   ?    0.9839   3.7802  ?   ?    15.176   6.6194      ?      ? 
1 1 1   17    1   45 o   17.210   5.5098   0.9783   4.1122   2.0136   5.5819  -0.2503   6.0811   17.725   7.8652   16.694   7.7183 1.031626 11.01967 
1 1 1   17    1   46 o   17.287   5.4973   1.4109   4.1202   4.3585   5.7130  -1.7840   5.9478   19.176   8.2474   15.398   7.2706 3.777663 10.99463 
1 1 1   17    2    0 o  172.919   2.2172  299.559   10.836  299.559   10.836  299.559   10.836  172.919   3.1356  172.919   3.1356 -0.000000 0.000000 
1 1 1   17    2    1 o   77.774   2.1302   60.793   3.2582   59.400   5.0635   61.777   4.2564   77.000   3.2880   78.548   2.7094 -1.548584 4.260491 
1 1 1   17    2    2 o   23.634   3.5742   6.1306   1.6329   4.0419   2.6136   7.4679   2.0912   19.975   6.0349   27.293   3.8312 -7.317183 7.148306 
1 1 1   17    2    3 o  106.005   2.7488  112.668   5.8277  112.487   8.2473  112.847   8.2361  105.920   3.8932  106.090   3.8816 -0.1701202 5.497624 
1 1 1   17    2    4 o   51.555   2.6995   26.348   2.7639   24.236   3.6533   29.175   4.2265   49.170   3.7150   53.941   3.9177 -4.770885 5.399052 
1 1 1   17    2    5 o   57.232   3.4028   33.028   3.3485   33.163   3.8576   32.617   6.7439   57.530   3.3527   56.934   5.9226 0.5960693 6.805688 
1 1 1   17    2    6 o  159.682   3.3972  254.625   8.6833  253.683   9.7030  258.412   19.458  159.141   3.0485  160.222   6.0721 -1.080780 6.794431 
1 1 1   17    2    7 f   70.749   2.4413   51.103   3.2951   46.885   5.4389   53.549   4.1418   68.375   3.9773   73.124   2.8320 -4.749451 4.882535 
1 1 1   17    2    8 o  118.175   2.4217  139.710   5.4174  140.725   9.3244  139.193   6.6561  118.457   3.9358  117.893   2.8229 0.5645218 4.843481 
1 1 1   17    2    9 o   57.845   2.4953   33.072   2.8070   35.505   4.6058   31.635   3.5405   59.499   3.8705   56.191   3.1505 3.308353 4.990625 
1 1 1   17    2   10 o   95.671   2.3534   91.366   4.2844   92.976   7.3127   90.525   5.2867   96.276   3.7978   95.066   2.7806 1.209984 4.706876 
1 1 1   17    2   11 o   45.619   2.2919   20.957   2.0810   18.915   2.9781   22.905   2.9091   43.432   3.4285   47.807   3.0426 -4.375061 4.583836 
1 1 1   17    2   12 o   55.996   2.3230   31.592   2.5889   34.169   3.5979   28.825   3.7281   58.384   3.0812   53.607   3.4773 4.777401 4.646012 
1 1 1   17    2   13 o  137.275   2.2112  188.363   6.0234  193.324   9.1597  184.584   7.9952  138.842   3.2986  135.707   2.9458 3.135544 4.422482 
1 1 1   17    2   14 o   77.418   2.2205   60.099   3.4377   60.227   4.8234   59.966   4.9007   77.504   3.1117   77.332   3.1686 0.1723175 4.441065 
1 1 1   17    2   15 o  130.534   2.3333  170.959   6.0907  173.377   8.5872  168.511   8.6400  131.467   3.2659  129.601   3.3333 1.866364 4.666592 
1 1 1   17    2   16 o  170.069   2.3811  291.366   8.0128  282.763   12.158  297.972   10.654  167.792   3.6230  172.347   3.0908 -4.554794 4.762284 
1 1 1   17    2   17 o   84.398   2.4778   71.315   4.1251   73.008   6.4183   70.123   5.3845   85.219   3.7658   83.577   3.2213 1.641777 4.955564 
1 1 1   17    2   18 o  131.052   2.8370  172.871   7.4354  173.550   10.472  172.181   10.559  131.317   3.9874  130.787   4.0366 0.5292511 5.673946 
1 1 1   17    2   19 o   14.929   3.5784   1.9327   1.3771   3.2028   1.8578   0.3837   2.0517   17.582   5.0283   12.276   5.0928 5.306666 7.156881 
1 1 1   17    2   20 o   58.562   2.2149   34.406   2.5917   32.920   3.5731   36.055   3.7649   57.231   3.1217   59.892   3.1431 -2.661301 4.429856 
1 1 1   17    2   21 o  145.770   2.4238  213.919   7.0661  215.034   9.9642  212.792   10.022  146.157   3.4087  145.382   3.4468 0.7748871 4.847681 
1 1 1   17    2   22 o   41.870   2.5825   17.697   2.1583   18.978   3.0523   16.416   3.0522   43.400   3.5165   40.341   3.7831 3.059311 5.165040 
1 1 1   17    2   23 o   36.592   2.5831   13.536   1.8865   13.938   2.6110   13.097   2.7288   37.174   3.5119   36.010   3.7889 1.164001 5.166201 
1 1 1   17    2   24 o  137.452   2.3827  190.528   6.5485  194.424   9.2342  186.587   9.2880  138.881   3.3245  136.023   3.4141 2.857544 4.765351 
1 1 1   17    2   25 o   75.804   2.4791   58.312   3.6934   56.361   5.7311   59.699   4.8302   74.642   3.8391   76.967   3.1378 -2.325157 4.958253 
1 1 1   17    2   26 o   56.570   2.4857   32.118   2.7941   34.234   4.2478   30.504   3.7095   58.178   3.6507   54.963   3.3745 3.215218 4.971406 
1 1 1   17    2   27 o  115.808   3.3573  138.352   6.6722  139.875   7.7017  133.771   13.359  117.704   3.2717  113.912   5.8636 3.791725 6.714566 
1 1 1   17    2   28 o   64.544   3.0055   42.336   3.8737   39.176   5.3815   45.735   5.5805   62.024   4.3382   67.063   4.1606 -5.039452 6.010910 
1 1 1   17    2   29 o   24.684   4.4299   6.5499   1.9600   6.3814   4.0461   6.6016   2.2404   24.363   7.5390   25.004   4.6538 -0.6409264 8.859720 
1 1 1   17    2   30 o   53.591   2.5214   28.793   2.6845   33.448   4.0661   25.197   3.5741   57.385   3.5428   49.797   3.5887 7.588047 5.042826 
1 1 1   17    2   31 o   45.823   2.7754   21.566   2.5080   26.037   3.5890   17.298   3.5061   50.579   3.5479   41.066   4.2689 9.513012 5.550792 
1 1 1   17    2   32 o   30.856   4.0145   10.065   2.3983   13.150   3.5551   7.4889   3.2491   35.604   4.9926   26.108   6.2879 9.495148 8.028974 
1 1 1   17    2   33 o   15.394   3.7162   2.1288   1.5601  -0.4909   2.5275   3.7412   1.9829   12.159   5.3567   18.629   5.1522 -6.470327 7.432330 
1 1 1   17    2   34 o   55.666   2.5357   31.810   2.7919   37.963   4.0172   26.062   3.8830   60.988   3.2935   50.344   3.8565 10.64419 5.071395 
1 1 1   17    2   35 o   51.439   4.0141   29.492   3.6803   31.336   4.4174   25.306   6.6542   55.024   4.0141   47.854   6.9526 7.169823 8.028196 
1 1 1   17    2   36 o   28.137   4.7909   8.5613   2.6980   5.6847   3.4835   12.874   4.2653   22.444   7.0055   33.831   6.5371 -11.38769 9.581772 
1 1 1   17    2   37 o   32.295   4.3665   11.256   2.6129   10.479   3.1777   12.880   4.5912   31.330   5.0714   33.260   7.1096 -1.930044 8.733040 
1 1 1   17    2   38 o   13.288   5.3864   1.0262   2.2347   1.0262   2.2347  ?   ?    13.288   5.3864  ?   ?       ?      ? 
1 1 1   17    2   39 o   11.185   3.6980  -2.8824   1.4431  -3.7107   1.5778   1.3557   3.5692   6.4176   3.1883   15.952   6.6736 -9.534044 7.396097 
1 1 1   17    2   40 o   22.825   5.3819   5.3838   2.9786   10.119   4.8565   2.5285   3.7711   28.196   8.1516   17.455   7.0293 10.74048 10.76385 
1 1 1   17    2   41 o   16.431   4.5457   1.7711   2.5041  -3.0458   4.1922   4.4432   3.1224   13.174   6.1868   19.688   6.6617 -6.514011 9.091493 
1 1 1   17    2   42 o   18.166   4.4396   3.6250   1.8553   3.4427   2.2222   4.0444   3.3708   17.417   5.6164   18.915   6.8772 -1.497478 8.879133 
1 1 1   17    2   43 o   23.430   6.3494   6.7286   3.0493   6.7286   3.0493  ?   ?    23.430   6.3494  ?   ?       ?      ? 
1 1 1   17    2   44 o   13.286   3.8283   1.2661   1.5603   1.1420   1.9657   1.4774   2.5653   12.542   5.0649   14.031   5.7420 -1.489703 7.656624 
1 1 1   17    2   45 o   15.314   4.4494   1.4778   1.6144   1.0557   1.7438   4.0086   4.2700   11.946   4.7928   18.682   7.4979 -6.735383 8.898812 
1 1 1   17    2   46 o   20.126   5.9523   5.5095   4.0067   5.3945   5.9998   5.6021   5.3828   20.070   8.5357   20.183   8.2982 -0.1124077 11.90461 
1 1 1   17    3    0 o  188.355   2.2738  355.404   12.106  355.404   12.106  355.404   12.106  188.355   3.2156  188.355   3.2156 -0.000000 0.000000 
1 1 1   17    3    1 o   54.121   2.3284   29.424   2.4704   28.946   3.8843   29.748   3.2013   53.740   3.6140   54.501   2.9370 -0.7605247 4.656871 
1 1 1   17    3    2 o   35.778   2.8198   12.841   2.0071   14.633   2.8837   11.157   2.7953   38.205   3.7739   33.351   4.1907 4.853958 5.639558 
1 1 1   17    3    3 o   99.885   3.1193   99.418   5.4175  101.524   10.821   98.713   6.2582  100.503   5.3837   99.268   3.1522 1.235504 6.238595 
1 1 1   17    3    4 o  173.845   2.8999  306.957   9.8144  321.556   12.689  285.220   15.483  179.121   3.5421  168.569   4.5925 10.55144 5.799826 
1 1 1   17    3    5 o   76.248   2.5263   58.636   3.7801   60.281   4.9323   56.293   5.8845   77.571   3.1792   74.926   3.9269 2.645172 5.052510 
1 1 1   17    3    6 o  108.758   2.5397  118.990   5.4039  120.702   6.9814  116.431   8.5353  109.765   3.1802  107.751   3.9606 2.013672 5.079402 
1 1 1   17    3    7 o  228.387   2.9167  523.322   13.319  536.417   18.829  510.206   18.844  231.256   4.0710  225.517   4.1779 5.738785 5.833322 
1 1 1   17    3    8 o  150.052   2.7138  225.430   7.9862  227.558   12.623  224.010   10.313  150.601   4.1908  149.502   3.4490 1.099091 5.427561 
1 1 1   17    3    9 o   50.106   2.6281   25.499   2.4825   24.187   4.2410   26.183   3.0618   49.088   4.3198   51.123   2.9945 -2.034687 5.256210 
1 1 1   17    3   10 o  161.193   2.6186  260.654   7.9783  260.490   13.745  260.737   9.7977  161.075   4.2667  161.311   3.0369 -0.2350922 5.237101 
1 1 1   17    3   11 f  102.695   2.4102  106.281   4.6780  104.143   8.0206  107.383   5.7589  101.860   3.9370  103.529   2.7813 -1.669113 4.820369 
1 1 1   17    3   12 o   72.432   2.4817   54.256   3.3715   47.685   5.6893   57.813   4.1857   68.904   4.1285   75.961   2.7552 -7.057083 4.963376 
1 1 1   17    3   13 o   93.491   2.0868   87.826   3.8701   85.825   5.8233   89.408   5.1793   92.521   3.1470   94.462   2.7415 -1.941261 4.173675 
1 1 1   17    3   14 o   77.292   2.2254   59.945   3.4377   62.017   4.8358   57.829   4.8880   78.648   3.0744   75.937   3.2184 2.711021 4.450837 
1 1 1   17    3   15 o  145.240   2.4160  211.688   7.0171  207.495   9.9054  215.912   9.9419  143.792   3.4444  146.688   3.3888 -2.895920 4.831930 
1 1 1   17    3   16 o  140.827   2.2191  199.348   6.1882  196.332   9.4008  201.654   8.2205  139.850   3.3610  141.803   2.8986 -1.952515 4.438249 
1 1 1   17    3   17 o   55.545   2.5547   31.320   2.7974   28.842   4.2310   33.244   3.7288   53.546   3.9508   57.543   3.2400 -3.996655 5.109452 
1 1 1   17    3   18 o   53.843   2.5143   28.983   2.6770   30.165   4.1420   28.136   3.5081   54.762   3.7818   52.924   3.3143 1.837902 5.028608 
1 1 1   17    3   19 o   87.942   2.3452   78.305   3.9259   75.832   6.6095   79.653   4.8800   86.790   3.8077   89.093   2.7387 -2.303345 4.690348 
1 1 1   17    3   20 o   89.552   2.1967   80.551   3.9321   76.754   5.4903   84.549   5.6340   87.382   3.1416   91.722   3.0713 -4.340149 4.393433 
1 1 1   17    3   21 o   26.679   3.1398   7.2571   1.6362   6.5853   2.2206   8.0552   2.4201   25.125   4.5894   28.233   4.2860 -3.107424 6.279555 
1 1 1   17    3   22 o  119.202   2.2787  143.020   5.4266  134.342   7.6206  151.948   7.7294  115.516   3.2985  122.890   3.1448 -7.373932 4.557429 
1 1 1   17    3   23 o   69.774   2.4459   48.784   3.3803   51.276   5.2040   46.965   4.4460   71.272   3.6508   68.275   3.2560 2.996246 4.891796 
1 1 1   17    3   24 o   46.921   2.6014   21.858   2.4168   26.683   3.6761   18.185   3.2074   51.417   3.5748   42.424   3.7802 8.992706 5.202752 
1 1 1   17    3   25 o   44.729   3.1637   20.551   2.7599   21.451   3.5782   19.229   4.3362   46.038   3.8862   43.420   4.9934 2.618153 6.327450 
1 1 1   17    3   26 o  160.348   2.8338  259.408   8.8709  254.964   11.330  266.447   14.259  158.809   3.5673  161.887   4.4041 -3.077896 5.667624 
1 1 1   17    3   27 o   16.386   4.0592   2.5123   1.6978   3.4428   2.0409   0.4208   3.0597   18.143   5.2970   14.629   6.1524 3.514511 8.118454 
1 1 1   17    3   28 o   35.286   2.7381   12.900   1.8831   14.169   2.4841   11.184   2.8873   37.439   3.3176   33.134   4.3570 4.305286 5.476295 
1 1 1   17    3   29 o   61.697   3.1843   35.937   3.6158   46.977   6.9023   31.762   4.2449   67.509   5.1122   55.885   3.7978 11.62332 6.368515 
1 1 1   17    3   30 o   75.797   2.3785   57.446   3.5760   64.899   5.5058   52.008   4.7031   79.963   3.4427   71.631   3.2829 8.332634 4.757048 
1 1 1   17    3   31 o   76.390   3.3852   60.175   4.7870   60.061   5.7740   60.424   8.5610   76.734   3.7624   76.046   5.6289 0.6880188 6.770487 
1 1 1   17    3   32 o   45.561   5.2820   21.644   4.8131   21.644   4.8131  ?   ?    45.561   5.2820  ?   ?       ?      ? 
1 1 1   17    3   33 o   49.457   3.9115   25.317   3.8365   22.498   5.0463   29.177   5.9058   46.282   5.4517   52.631   5.6106 -6.349472 7.823024 
1 1 1   17    3   34 o   53.940   3.7129   32.484   3.5536   35.376   4.2855   26.118   6.3582   58.725   3.6487   49.154   6.4676 9.571251 7.425818 
1 1 1   17    3   35 o   41.050   3.9069   17.949   3.0347   17.892   3.7405   18.058   5.1908   41.382   4.5195   40.719   6.3740 0.6633377 7.813715 
1 1 1   17    3   36 o   12.557   3.9341  -1.1148   1.9737  -2.4671   2.5608   0.8640   3.0977   10.270   4.8263   14.843   6.2140 -4.572727 7.868105 
1 1 1   17    3   37 o   17.367   4.7033   2.7853   2.1931   3.4543   2.5146   0.6588   4.4831   17.954   5.9783   16.780   7.2624 1.174286 9.406514 
1 1 1   17    3   38 f   46.441   4.4200   26.166   3.4753   30.392   4.2889   18.085   5.9304   53.980   3.9727   38.903   7.8971 15.07701 8.840060 
1 1 1   17    3   39 o   20.307   6.1243   4.7109   2.6931   4.7109   2.6931  ?   ?    20.307   6.1243  ?   ?       ?      ? 
1 1 1   17    3   40 f   27.341   4.5638   8.2014   2.3228   7.0249   2.7919   10.847   4.1868   24.717   5.7506   29.965   7.0883 -5.247280 9.127630 
1 1 1   17    3   41 o   26.352   4.6290   8.4461   2.3544   8.9067   2.8755   7.5093   4.1008   28.128   5.3057   24.576   7.5869 3.551649 9.257998 
1 1 1   17    3   42 o   13.604   4.0241   0.8983   1.8863   2.0932   2.1653  -2.8638   3.8420   14.699   5.4870   12.508   5.8878 2.190500 8.048157 
1 1 1   17    3   43 o   24.321   5.4299   6.9002   2.5737   6.9002   2.5737  ?   ?    24.321   5.4299  ?   ?       ?      ? 
1 1 1   17    3   44 o   12.044   5.3169   0.0000   0.0000  ?   ?    0.0000   2.5073  ?   ?    12.044   5.3169      ?      ? 
1 1 1   17    3   45 o   17.322   4.7079   3.2617   2.2543   4.0450   3.6081   2.7602   2.8872   18.449   7.0329   16.195   6.2605 2.254255 9.415709 
1 1 1   17    3   46 o   15.322   4.3241   2.4234   1.8316   2.8389   2.0208   0.5104   4.3361   15.610   5.3583   15.034   6.7883 0.5758257 8.648252 
1 1 1   17    4    0 o  317.084   4.4124  1010.03   39.538  1010.03   39.538  1010.03   39.538  317.084   6.2400  317.084   6.2400 -0.000000 0.000000 
1 1 1   17    4    1 o  185.677   2.9285  346.910   10.640  340.348   16.808  351.299   13.746  184.147   4.5637  187.208   3.6712 -3.060165 5.857092 
1 1 1   17    4    2 o  134.386   3.4281  176.847   8.7680  195.805   15.236  167.460   10.721  139.563   5.4584  129.210   4.1488 10.35312 6.856116 
1 1 1   17    4    3 o  238.297   2.9728  569.734   14.163  551.271   20.000  588.309   20.060  234.413   4.2660  242.182   4.1415 -7.769241 5.945696 
1 1 1   17    4    4 o   90.270   2.2449   81.657   4.0502   85.458   5.7437   77.897   5.7120   92.364   3.1093   88.177   3.2389 4.186897 4.489809 
1 1 1   17    4    5 o  144.619   2.4108  209.966   6.9510  229.698   9.8496  190.388   9.8110  151.414   3.2525  137.824   3.5593 13.58980 4.821550 
1 1 1   17    4    6 o   19.684   4.1810   3.9525   1.7851   4.4079   2.4034   3.3922   2.6660   20.613   5.6598   18.755   6.1556 1.857485 8.362058 
1 1 1   17    4    7 o   46.107   2.8366   21.374   2.5487   21.554   3.2642   21.091   4.0795   46.373   3.5195   45.841   4.4496 0.5320625 5.673226 
1 1 1   17    4    8 o  126.122   2.3216  159.400   5.8554  156.228   8.2588  162.605   8.3029  124.859   3.3072  127.386   3.2590 -2.526787 4.643125 
1 1 1   17    4    9 o  153.150   2.4368  235.177   7.4620  240.884   10.542  229.447   10.564  155.018   3.4003  151.283   3.4913 3.734741 4.873548 
1 1 1   17    4   10 o  121.651   2.4870  150.158   5.7117  143.002   9.7406  153.908   7.0511  119.356   4.0805  123.945   2.8445 -4.588753 4.974061 
1 1 1   17    4   11 o  136.135   2.5181  188.532   6.4515  177.986   11.043  193.995   7.9490  133.128   4.1477  139.141   2.8564 -6.013794 5.036109 
1 1 1   17    4   12 o  109.495   2.4175  121.138   5.0179  117.447   8.5265  123.093   6.2064  108.155   3.9418  110.835   2.7998 -2.679619 4.834964 
1 1 1   17    4   13 f  137.901   2.6537  190.094   7.1856  194.989   11.357  186.827   9.2788  139.329   4.0757  136.473   3.3995 2.855408 5.307335 
1 1 1   17    4   14 o   49.398   2.7991   24.466   2.7277   24.770   4.2320   24.250   3.5677   49.642   4.2625   49.153   3.6292 0.4888344 5.598198 
1 1 1   17    4   15 o  104.541   2.2709  109.805   4.7408  114.793   6.6336  104.599   6.7777  106.983   3.1003  102.100   3.3192 4.883026 4.541879 
1 1 1   17    4   16 o  308.425   3.9442  956.318   23.900  990.006   37.774  933.828   30.863  312.640   6.0411  304.210   5.0727 8.429993 7.888413 
1 1 1   17    4   17 o   45.902   2.7385   20.888   2.4632   22.670   3.9620   19.766   3.1449   47.453   4.1746   44.350   3.5455 3.102886 5.477028 
1 1 1   17    4   18 o   71.763   2.4748   50.617   3.5071   59.300   5.5207   44.742   4.5412   76.798   3.5943   66.727   3.4028 10.07082 4.949565 
1 1 1   17    4   19 o  109.867   2.1088  121.116   4.5958  122.058   6.9708  120.391   6.1123  110.216   3.1624  109.519   2.7905 0.6971970 4.217523 
1 1 1   17    4   20 o  100.185   2.1075  101.505   4.1727   96.181   6.3146  105.631   5.5594   97.796   3.2284  102.574   2.7099 -4.777237 4.215038 
1 1 1   17    4   21 o   51.298   2.4552   26.737   2.4250   25.594   3.9665   27.420   3.0645   50.363   3.9379   52.233   2.9335 -1.869831 4.910427 
1 1 1   17    4   22 o   35.877   2.8346   12.806   2.0094   15.986   3.0356   10.326   2.6808   39.799   3.8138   31.955   4.1947 7.843996 5.669227 
1 1 1   17    4   23 o   95.220   2.4840   91.993   4.6526   88.413   7.1868   94.576   6.1045   93.534   3.8418   96.906   3.1497 -3.371872 4.967919 
1 1 1   17    4   24 o   47.233   2.7994   21.915   2.5012   20.662   3.0364   24.559   4.4112   45.270   3.3537   49.196   4.4832 -3.926659 5.598824 
1 1 1   17    4   25 f   68.885   2.8229   48.323   3.8597   50.553   5.2259   45.647   5.7251   70.706   3.6955   67.064   4.2684 3.642387 5.645883 
1 1 1   17    4   26 o   29.464   3.8746   9.4504   2.0264   10.030   2.4323   8.1359   3.6635   31.467   3.8648   27.461   6.7168 4.006231 7.749279 
1 1 1   17    4   27 o   23.631   4.2856   5.7911   1.9481   5.3844   2.3797   6.6173   3.3919   22.471   5.3622   24.792   6.6869 -2.320900 8.571289 
1 1 1   17    4   28 o   81.809   3.4442   69.680   5.1954   71.675   6.2956   65.421   9.1991   84.068   3.7444   79.551   5.7819 4.516373 6.888437 
1 1 1   17    4   29 o   39.930   4.1298   16.199   3.2572   19.420   5.1115   13.997   4.2263   43.170   5.9203   36.690   5.7596 6.480125 8.259667 
1 1 1   17    4   30 o   22.129   4.1924   5.6627   2.0110   7.4339   2.5157   2.5273   3.3471   26.460   4.9374   17.798   6.7770 8.662092 8.384841 
1 1 1   17    4   31 o   33.038   4.3423   11.207   2.8692   11.207   2.8692  ?   ?    33.038   4.3423  ?   ?       ?      ? 
1 1 1   17    4   32 o   19.157   6.3695   3.7815   2.8545   3.7815   2.8545  ?   ?    19.157   6.3695  ?   ?       ?      ? 
1 1 1   17    4   33 o   17.098   4.5980   2.2249   2.0795   1.6614   2.5532   3.3354   3.5841   15.109   5.8777   19.087   7.0724 -3.977801 9.196009 
1 1 1   17    4   34 o   41.236   3.8773   17.924   2.8891   17.805   3.4248   18.218   5.3801   41.502   4.1260   40.970   6.5659 0.5321388 7.754690 
1 1 1   17    4   35 o   36.815   4.2479   14.098   2.9777   10.519   3.7989   19.800   4.7951   30.592   6.4144   43.038   5.5708 -12.44658 8.495739 
1 1 1   17    4   36 o   57.691   3.5456   34.467   3.8791   32.916   4.7417   37.607   6.7448   56.232   4.2162   59.149   5.7015 -2.917313 7.091135 
1 1 1   17    4   37 o   15.706   4.3995   1.8986   1.9902   2.2654   2.4091   1.1103   3.5318   15.654   5.7987   15.759   6.6181 -0.1057329 8.799056 
1 1 1   17    4   38 o   28.608   4.5850   10.173   2.5397   11.968   3.1042   6.5407   4.4167   33.619   4.6167   23.597   7.9230 10.02238 9.169913 
1 1 1   17    4   39 o   35.922   4.7033   13.799   3.3790   13.799   3.3790  ?   ?    35.922   4.7033  ?   ?       ?      ? 
1 1 1   17    4   40 o   37.017   4.2230   15.497   2.8617   15.450   3.5197   15.587   4.9153   37.917   4.6413   36.117   7.0563 1.800228 8.445924 
1 1 1   17    4   41 o   26.443   4.6427   7.7237   2.3352   6.3505   2.8331   10.634   4.1242   23.296   6.0338   29.591   7.0577 -6.294357 9.285366 
1 1 1   17    4   42 o   19.169   5.8487   4.3084   2.4467   4.3084   2.4467  ?   ?    19.169   5.8487  ?   ?       ?      ? 
1 1 1   17    4   43 o   15.788   5.5585   2.7015   2.1864   2.7015   2.1864  ?   ?    15.788   5.5585  ?   ?       ?      ? 
1 1 1   17    4   44 o   17.625   4.5679   3.5912   2.1330   4.4470   3.0077   2.7255   3.0253   18.981   6.5351   16.270   6.3839 2.711271 9.135711 
1 1 1   17    4   45 o   25.010   4.4844   8.4072   2.3653   10.003   2.9081   5.2875   4.0658   29.795   4.8801   20.225   7.5249 9.570406 8.968816 
1 1 1   17    5    0 o  108.168   2.8203  117.646   8.6029  117.646   8.6029  117.646   8.6029  108.168   3.9884  108.168   3.9884 -0.000000 0.000000 
1 1 1   17    5    1 o  126.875   2.8500  161.437   7.2314  161.655   10.282  161.225   10.173  126.958   4.0492  126.792   4.0116 0.1656647 5.699901 
1 1 1   17    5    2 o  216.571   4.0737  480.755   15.164  454.185   30.195  489.716   17.535  212.158   7.1161  220.985   3.9675 -8.826660 8.147431 
1 1 1   17    5    3 o  142.945   2.3975  204.857   6.8461  217.152   9.7128  192.718   9.6512  147.217   3.2988  138.672   3.4799 8.544647 4.794967 
1 1 1   17    5    4 o  141.905   2.3662  201.790   6.7145  197.663   9.4847  205.935   9.5068  140.448   3.3766  143.362   3.3156 -2.913940 4.732317 
1 1 1   17    5    5 o  283.185   3.3270  805.273   18.840  820.615   26.620  789.876   26.667  285.900   4.6555  280.470   4.7540 5.429352 6.653903 
1 1 1   17    5    6 o  108.450   2.2574  117.831   4.8960  116.221   6.9041  119.460   6.9441  107.703   3.2051  109.196   3.1797 -1.492432 4.514770 
1 1 1   17    5    7 o  114.940   3.3487  136.493   6.5448  140.150   7.5467  125.396   13.145  118.270   3.1905  111.611   5.8887 6.659157 6.697453 
1 1 1   17    5    8 o  165.978   3.5528  275.113   10.210  273.344   11.772  280.484   20.510  165.118   3.5646  166.838   6.1468 -1.719604 7.105575 
1 1 1   17    5    9 o   36.711   3.3184   13.546   2.3952   13.559   3.1153   13.526   3.7457   36.750   4.2385   36.672   5.1070 0.7776260E-01 6.636788 
1 1 1   17    5   10 o   74.473   2.5051   55.470   3.6611   54.817   4.7275   56.448   5.7868   73.948   3.1965   74.998   3.8580 -1.049759 5.010159 
1 1 1   17    5   11 o   68.714   2.5500   47.345   3.4233   47.244   4.3922   47.501   5.4638   68.645   3.1992   68.783   3.9718 -0.1379318 5.099989 
1 1 1   17    5   12 f  122.111   2.8004  149.698   6.8376  145.044   9.6026  154.484   9.7383  120.182   3.9950  124.040   3.9255 -3.858170 5.600853 
1 1 1   17    5   13 o   43.859   3.1528   19.127   2.7417   15.938   3.6871   23.071   4.1005   39.806   4.6314   47.913   4.2790 -8.107597 6.305557 
1 1 1   17    5   14 o   22.183   4.5299   5.1436   2.1162   5.6500   2.7360   4.3895   3.3388   23.205   5.8843   21.160   6.8887 2.045271 9.059784 
1 1 1   17    5   15 o  124.595   2.6174  157.118   6.4167  148.774   9.8608  163.245   8.4508  121.650   4.0529  127.541   3.3130 -5.891113 5.234700 
1 1 1   17    5   16 o   84.225   3.1495   73.279   4.7463   67.297   8.8128   75.723   5.6331   81.599   5.4001   86.851   3.2430 -5.252052 6.299011 
1 1 1   17    5   17 f   41.941   5.0918   0.0000   0.0000  ?   ?    17.771   4.2710  ?   ?    41.941   5.0918      ?      ? 
1 1 1   17    5   18 o   23.918   4.7196   5.5373   2.2641   4.3688   2.7797   7.8401   3.9024   20.635   6.2217   27.201   7.0986 -6.566221 9.439235 
1 1 1   17    5   19 o   90.482   2.2807   82.467   4.1178   85.861   5.7148   78.802   5.9387   92.441   3.0910   88.522   3.3543 3.918976 4.561378 
1 1 1   17    5   20 o   32.067   3.3526   10.443   2.1299   10.159   3.2161   10.666   2.8425   31.647   5.0812   32.487   4.3749 -0.8398170 6.705108 
1 1 1   17    5   21 o   70.875   2.5237   49.719   3.5425   57.361   5.4966   44.289   4.6331   75.440   3.6430   66.310   3.4935 9.130280 5.047369 
1 1 1   17    5   22 o   66.524   2.3290   44.748   3.0849   47.112   4.2438   42.099   4.4920   68.421   3.1012   64.626   3.4754 3.794884 4.657909 
1 1 1   17    5   23 o   26.188   3.5631   7.3172   1.7976   8.5754   2.4184   5.7638   2.6871   29.103   4.1550   23.274   5.7895 5.828619 7.126153 
1 1 1   17    5   24 o   74.506   2.8237   56.270   4.1937   57.559   5.7433   54.798   6.1380   75.462   3.8054   73.551   4.1727 1.911377 5.647317 
1 1 1   17    5   25 o   32.119   5.3116   11.728   2.5860   12.146   2.7966   9.2595   6.7921   34.616   4.0395   29.621   9.8253 4.994837 10.62326 
1 1 1   17    5   26 o   35.957   3.3314   13.219   2.2871   13.319   2.8477   13.039   3.8387   36.252   3.9276   35.661   5.3822 0.5906715 6.662900 
1 1 1   17    5   27 o   38.206   3.1587   14.802   2.2061   14.705   2.6301   15.033   4.0521   38.137   3.4483   38.276   5.2932 -0.1392212 6.317369 
1 1 1   17    5   28 o   48.669   3.5496   23.549   3.1987   22.366   3.8148   26.352   5.8704   46.889   4.0679   50.450   5.8181 -3.561100 7.099132 
1 1 1   17    5   29 o   29.603   4.3600   10.374   2.3995   12.426   2.9514   6.3731   4.1210   34.872   4.2318   24.335   7.6243 10.53717 8.719988 
1 1 1   17    5   30 o   22.460   4.7352   5.2213   2.5594   1.5265   3.7452   8.4584   3.5056   17.097   6.9576   27.823   6.4249 -10.72620 9.470306 
1 1 1   17    5   31 o   71.760   3.7618   52.528   5.3989   52.528   5.3989  ?   ?    71.760   3.7618  ?   ?       ?      ? 
1 1 1   17    5   32 o   24.576   7.1675   6.7151   3.7387   6.7151   3.7387  ?   ?    24.576   7.1675  ?   ?       ?      ? 
1 1 1   17    5   33 o   30.944   4.8602   11.100   3.0692   15.234   4.1567   6.1434   4.5511   38.071   5.4592   23.817   8.0427 14.25354 9.720429 
1 1 1   17    5   34 o   14.640   4.2485   0.6382   1.7835  -0.0335   2.0688   2.5827   3.5199   11.478   4.9501   17.801   6.9062 -6.323695 8.496968 
1 1 1   17    5   35 o   55.712   4.1941   34.044   4.5770   38.620   6.2194   28.637   6.7600   60.369   5.1511   51.055   6.6203 9.313965 8.388228 
1 1 1   17    5   36 o   31.032   4.9061   10.965   2.7881   11.091   3.3049   10.656   5.1929   32.329   5.1113   29.735   8.3759 2.593908 9.812261 
1 1 1   17    5   37 o   31.587   4.5561   13.955   2.8047   18.579   3.4100   4.2823   4.9314   42.193   4.0409   20.980   8.1672 21.21362 9.112158 
1 1 1   17    5   38 o   12.570   3.8820  -0.0709   1.8273   0.8132   2.1963  -2.0591   3.2937   12.871   5.2978   12.270   5.6757 0.6013689 7.764052 
1 1 1   17    5   39 o   32.150   4.5291   11.676   2.6283   11.410   3.1349   12.306   4.8224   32.601   4.8079   31.699   7.6770 0.9017467 9.058270 
1 1 1   17    5   40 o   47.911   4.2680   24.417   4.0897   24.417   4.0897  ?   ?    47.911   4.2680  ?   ?       ?      ? 
1 1 1   17    5   41 o   46.156   3.7743   23.189   3.2422   22.633   3.9209   24.392   5.7655   46.082   4.2543   46.230   6.2357 -0.1475296 7.548663 
1 1 1   17    5   42 o   55.113   4.3333   32.828   4.7764   32.828   4.7764  ?   ?    55.113   4.3333  ?   ?       ?      ? 
1 1 1   17    5   43 o   22.968   4.4923   5.6569   2.0562   3.9908   2.4765   9.3545   3.6894   18.458   5.9267   27.478   6.7525 -9.019066 8.984589 
1 1 1   17    5   44 o   25.624   4.7693   8.9746   2.8301   13.081   3.7816   3.7469   4.2668   32.895   5.9677   18.352   7.4412 14.54355 9.538603 
1 1 1   17    5   45 o   12.442   3.6094   0.0346   1.5499  -1.8211   2.0052   2.7888   2.4428   8.9740   4.2327   15.909   5.8476 -6.935275 7.218747 
1 1 1   17    6    0 o   88.204   4.0832   79.025   10.097   79.025   10.097   79.025   10.097   88.204   5.7745   88.204   5.7745 -0.000000 0.000000 
1 1 1   17    6    1 o  209.286   4.1082  432.780   16.337  465.737   28.318  416.339   20.002  214.970   6.5865  203.601   4.9119 11.36893 8.216401 
1 1 1   17    6    2 o  172.908   2.8642  299.384   9.7036  302.215   15.382  297.512   12.506  173.536   4.4318  172.280   3.6296 1.255356 5.728454 
1 1 1   17    6    3 o   57.807   2.4428   33.507   2.8226   32.603   4.0197   34.387   3.9644   57.035   3.5240   58.579   3.3838 -1.544857 4.885522 
1 1 1   17    6    4 o  178.942   2.5808  320.992   9.2355  325.711   13.073  316.291   13.049  180.258   3.6263  177.626   3.6731 2.631241 5.161551 
1 1 1   17    6    5 o  147.343   2.3961  217.544   7.0581  209.207   9.9224  226.083   10.042  144.481   3.4338  150.204   3.3427 -5.723068 4.792181 
1 1 1   17    6    6 o  159.808   2.4964  256.054   7.9770  261.152   11.245  250.890   11.318  161.414   3.4834  158.201   3.5769 3.213272 4.992835 
1 1 1   17    6    7 f  178.751   2.5840  320.443   9.2361  325.693   13.010  315.108   13.114  180.233   3.6092  177.268   3.6990 2.964691 5.168078 
1 1 1   17    6    8 o  178.341   2.8596  315.802   9.9998  302.909   12.812  335.895   15.995  173.787   3.6862  182.896   4.3727 -9.108597 5.719164 
1 1 1   17    6    9 o   88.873   2.5290   79.880   4.3829   82.372   5.6553   76.131   6.9354   90.656   3.1191   87.091   3.9817 3.565056 5.057941 
1 1 1   17    6   10 o  150.872   2.7086  227.631   8.0104  224.365   10.314  232.596   12.717  149.565   3.4478  152.178   4.1784 -2.612930 5.417273 
1 1 1   17    6   11 o   25.142   3.8665   6.8418   1.8482   7.6856   2.2958   5.2879   3.1153   27.661   4.1500   22.622   6.5251 5.039049 7.732983 
1 1 1   17    6   12 o   86.852   3.2770   79.224   4.8625   82.669   5.6463   69.336   9.5659   90.805   3.1090   82.900   5.7696 7.905647 6.553945 
1 1 1   17    6   13 o   29.276   4.3680   8.7757   2.2780   8.7160   2.6697   8.9356   4.3686   29.438   4.5343   29.113   7.4671 0.3253155 8.736033 
1 1 1   17    6   14 o   28.403   4.4988   9.4788   2.2848   10.796   2.6414   5.5627   4.5537   32.777   4.0293   24.030   8.0450 8.747091 8.997597 
1 1 1   17    6   15 o  154.183   3.7075  243.404   10.781  229.314   18.352  250.827   13.321  150.473   6.0981  157.893   4.2185 -7.420151 7.414973 
1 1 1   17    6   16 o   65.630   3.5037   43.062   4.5506   46.246   7.0569   40.795   5.9538   67.654   5.2154   63.606   4.6802 4.048393 7.007486 
1 1 1   17    6   17 o   33.783   4.2688   11.834   2.8059   10.346   3.9831   13.300   3.9533   31.317   6.5694   36.249   5.4530 -4.931992 8.537657 
1 1 1   17    6   18 o   92.223   2.8203   85.779   5.1853   87.146   7.0894   84.205   7.6038   93.043   3.8097   91.402   4.1595 1.641518 5.640538 
1 1 1   17    6   19 o   76.354   3.2423   58.285   4.3804   60.349   8.5360   57.547   5.1036   77.071   5.5377   75.636   3.3738 1.435547 6.484506 
1 1 1   17    6   20 o  105.346   3.3415  116.349   6.0845  104.340   11.828  120.671   7.0954  101.168   5.8456  109.524   3.2392 -8.355667 6.683052 
1 1 1   17    6   21 o   52.744   2.8021   28.221   2.9382   26.553   4.3178   29.660   4.0097   51.253   4.2122   54.236   3.6965 -2.982635 5.604198 
1 1 1   17    6   22 o   13.571   3.9417   0.4913   1.7355   1.4494   2.5582  -0.3257   2.3624   15.045   5.8771   12.097   5.2544 2.947344 7.883445 
1 1 1   17    6   23 o   71.618   2.6304   52.549   3.6904   47.523   5.6620   56.261   4.8661   68.514   4.1320   74.721   3.2562 -6.206665 5.260771 
1 1 1   17    6   24 o   67.842   3.3171   47.266   3.9804   45.785   7.6231   47.821   4.6672   66.834   5.7030   68.850   3.3894 -2.015083 6.634158 
1 1 1   17    6   25 o   62.312   2.7713   37.797   3.2373   35.168   3.8868   43.752   5.8497   59.031   3.2922   65.593   4.4590 -6.562263 5.542682 
1 1 1   17    6   26 o   26.219   4.2027   6.9448   2.1224   5.3300   2.6836   9.6422   3.4683   22.342   5.9126   30.096   5.9743 -7.754288 8.405411 
1 1 1   17    6   27 o   20.565   4.4318   4.5496   2.0187   5.4489   2.5097   2.9011   3.3979   22.572   5.5831   18.557   6.8842 4.014261 8.863580 
1 1 1   17    6   28 o  100.776   2.8050  102.897   5.6402   97.531   7.6599  109.252   8.3357   97.941   3.9105  103.610   4.0226 -5.668770 5.610096 
1 1 1   17    6   29 o   34.695   4.2451   12.573   2.6252   12.284   3.1276   13.264   4.8296   34.616   4.5176   34.774   7.1886 -0.1578827 8.490251 
1 1 1   17    6   30 o   72.399   3.5141   53.668   4.9605   56.509   8.0379   51.920   6.3043   73.690   5.4538   71.108   4.4329 2.582535 7.028129 
1 1 1   17    6   31 o   30.396   5.1718   12.482   2.8729   14.326   3.1702   4.0084   6.7955   37.373   4.2413   23.419   9.4340 13.95343 10.34353 
1 1 1   17    6   32 o   57.033   4.1675   35.015   4.6495   41.304   6.4195   28.075   6.7433   62.910   5.1021   51.155   6.5910 11.75489 8.335012 
1 1 1   17    6   33 o   14.861   4.3567   0.8367   2.1590   1.8466   2.7273  -0.8581   3.5332   15.676   6.0797   14.046   6.2420 1.629874 8.713476 
1 1 1   17    6   34 o   18.914   4.8938   3.4557   2.4491   4.3107   3.1651   2.1798   3.8665   20.090   6.7071   17.738   7.1283 2.352001 9.787638 
1 1 1   17    6   35 o   33.541   4.7498   13.982   2.8679   16.292   3.4786   9.0799   5.0675   39.502   4.4031   27.580   8.4175 11.92160 9.499608 
1 1 1   17    6   36 o   62.844   3.6525   40.800   4.3317   38.399   5.2542   45.894   7.6534   60.607   4.3347   65.081   5.8799 -4.474293 7.304974 
1 1 1   17    6   37 o   29.206   5.0698   10.292   2.8634   11.076   3.4203   8.4536   5.2355   32.089   5.3293   26.323   8.6262 5.766117 10.13968 
1 1 1   17    6   38 o   42.280   4.1113   18.435   3.2249   16.588   3.8262   22.966   5.9928   39.414   4.8538   45.147   6.6370 -5.732872 8.222527 
1 1 1   17    6   39 o   16.358   4.5332   1.8979   1.9899   1.1562   2.3516   3.7680   3.7343   13.607   5.5214   19.108   7.1913 -5.501351 9.066480 
1 1 1   17    6   40 o   45.823   4.4195   22.439   4.0503   22.439   4.0503  ?   ?    45.823   4.4195  ?   ?       ?      ? 
1 1 1   17    6   41 o   29.068   4.5838   9.3363   2.4973   7.6078   3.0503   12.850   4.3492   25.455   6.0687   32.681   6.8714 -7.226494 9.167579 
1 1 1   17    6   42 o   31.296   7.9157   12.906   4.9606   12.906   4.9606  ?   ?    31.296   7.9157  ?   ?       ?      ? 
1 1 1   17    6   43 o   17.940   4.2645   3.7733   1.9654   5.1772   2.4514   1.2468   3.2884   20.913   5.7044   14.968   6.3406 5.944542 8.528958 
1 1 1   17    6   44 o   21.403   4.6597   5.6174   2.4465   9.1276   3.5033   2.2763   3.4179   26.796   6.5770   16.009   6.6025 10.78659 9.319336 
1 1 1   17    6   45 o   19.209   4.5838   4.1580   1.9994   3.0772   2.4322   6.4104   3.5112   16.395   5.8535   22.023   7.0556 -5.628672 9.167630 
1 1 1   17    7    0 o  239.667   5.2669  578.973   35.627  578.973   35.627  578.973   35.627  239.667   7.4485  239.667   7.4485 -0.000000 0.000000 
1 1 1   17    7    1 o  163.229   3.3769  256.466   9.7208  291.229   19.470  244.922   11.219  170.144   5.7215  156.315   3.5887 13.82867 6.753841 
1 1 1   17    7    2 o   65.267   2.6209   43.882   3.3045   37.377   5.1664   48.387   4.2989   61.036   4.2322   69.499   3.0928 -8.463291 5.241858 
1 1 1   17    7    3 o   62.323   2.3916   38.926   2.9804   37.964   4.2067   39.896   4.2232   61.548   3.4174   63.098   3.3466 -1.549759 4.783134 
1 1 1   17    7    4 o  155.872   2.4643  243.580   7.6768  255.295   10.894  232.025   10.820  159.604   3.4128  152.141   3.5558 7.461990 4.928592 
1 1 1   17    7    5 o  158.358   2.4755  251.402   7.8350  239.506   11.028  263.525   11.133  154.568   3.5674  162.148   3.4331 -7.580078 4.950987 
1 1 1   17    7    6 o  149.291   2.4153  223.447   7.2104  226.844   10.164  220.005   10.230  150.438   3.3782  148.145   3.4529 2.292496 4.830555 
1 1 1   17    7    7 o   33.057   3.2789   11.295   2.0721   13.615   2.9028   8.8857   2.9586   36.837   3.9401   29.278   5.2422 7.558445 6.557877 
1 1 1   17    7    8 o  111.557   2.6281  125.424   5.6880  127.268   7.2439  122.458   9.1857  112.677   3.2145  110.437   4.1588 2.239647 5.256266 
1 1 1   17    7    9 o  114.510   2.6125  131.138   5.8094  129.783   7.3629  133.373   9.4558  113.774   3.2358  115.246   4.1024 -1.472084 5.224946 
1 1 1   17    7   10 o   51.882   2.5498   27.019   2.6420   27.233   3.6484   26.784   3.8311   52.103   3.5011   51.662   3.7079 0.4408951 5.099641 
1 1 1   17    7   11 o  147.124   2.4482  217.491   7.1921  227.992   10.070  206.559   10.275  150.771   3.3396  143.478   3.5806 7.293350 4.896344 
1 1 1   17    7   12 o  157.990   3.3617  248.622   9.1867  246.135   10.579  256.252   18.528  156.641   3.3767  159.339   5.8140 -2.697983 6.723430 
1 1 1   17    7   13 o   22.645   4.5120   5.2992   1.9007   5.4410   2.1495   4.7910   4.0702   22.812   4.8561   22.478   7.6059 0.3340168 9.023943 
1 1 1   17    7   14 o   77.005   2.5027   59.640   3.7588   60.001   4.8181   59.079   6.0082   77.338   3.1150   76.672   3.9181 0.6663742 5.005448 
1 1 1   17    7   15 o   88.436   2.6434   78.525   4.6709   73.855   6.5002   83.512   6.7166   85.714   3.7918   91.159   3.6840 -5.445168 5.286732 
1 1 1   17    7   16 o   39.151   3.8590   14.949   2.8127   14.055   3.3615   17.039   5.1363   37.340   4.5011   40.961   6.2697 -3.621037 7.718081 
1 1 1   17    7   17 o   17.279   4.5316   2.3745   2.1416   3.6154   2.5342  -0.7258   4.0056   18.973   5.9857   15.584   6.8055 3.389086 9.063270 
1 1 1   17    7   18 o   14.221   4.0761   0.8910   1.6509   0.8057   1.9421   1.1133   3.1343   12.666   5.0678   15.776   6.3854 -3.109296 8.152106 
1 1 1   17    7   19 o  148.129   2.9959  221.734   8.8624  236.146   12.558  207.436   12.509  152.971   4.1047  143.286   4.3650 9.685242 5.991808 
1 1 1   17    7   20 o   51.170   2.9115   26.426   2.9705   23.716   4.1353   29.316   4.2697   48.442   4.2683   53.898   3.9609 -5.455589 5.822994 
1 1 1   17    7   21 o   64.680   2.8151   42.187   3.6325   38.185   5.0352   46.530   5.2456   61.468   4.0958   67.892   3.8632 -6.424500 5.630292 
1 1 1   17    7   22 o   82.335   2.5728   68.737   4.1966   65.992   6.3130   70.911   5.6175   80.796   3.9067   83.874   3.3488 -3.077492 5.145593 
1 1 1   17    7   23 o   56.961   3.5294   33.956   3.4912   31.119   6.7723   34.983   4.0743   55.032   6.1531   58.890   3.4592 -3.858624 7.058828 
1 1 1   17    7   24 o   49.175   2.8367   24.367   2.7824   26.375   4.1208   22.684   3.7720   51.024   4.0381   47.327   3.9851 3.696770 5.673376 
1 1 1   17    7   25 o   14.807   4.0990   1.3665   1.7767   0.8779   2.5222   1.8477   2.5032   14.065   5.7144   15.549   5.8782 -1.483631 8.197964 
1 1 1   17    7   26 o   71.780   3.4307   53.944   4.3328   49.728   8.2472   55.551   5.0922   69.421   5.9400   74.139   3.4343 -4.717995 6.861339 
1 1 1   17    7   27 o   77.142   3.5956   59.970   5.4092   65.662   8.8320   56.554   6.8426   79.847   5.5306   74.437   4.5962 5.409340 7.191170 
1 1 1   17    7   28 o   18.278   4.9404   1.6711   2.6164   5.0438   4.1524  -0.5496   3.3694   22.383   7.6813   14.173   6.2151 8.210148 9.880739 
1 1 1   17    7   29 o   20.315   5.3327   3.6565   2.8876   3.4256   4.2169   3.8605   3.9624   20.162   7.6273   20.467   7.4549 -0.3051319 10.66543 
1 1 1   17    7   30 o   56.924   6.1567   34.130   7.0093   34.130   7.0093  ?   ?    56.924   6.1567  ?   ?       ?      ? 
1 1 1   17    7   31 o   74.142   4.6818   59.994   6.7206   67.588   8.8991   49.913   10.253   80.423   5.5327   67.860   7.5543 12.56233 9.363656 
1 1 1   17    7   32 o   46.061   6.2156   0.0000   0.0000  ?   ?    22.604   5.7260  ?   ?    46.061   6.2156      ?      ? 
1 1 1   17    7   33 o   11.540   5.4083   0.0000   0.0000  ?   ?   -2.8170   3.1448  ?   ?    11.540   5.4083      ?      ? 
1 1 1   17    7   34 o   36.845   7.1438   0.0000   0.0000  ?   ?    15.412   5.0763  ?   ?    36.845   7.1438      ?      ? 
1 1 1   17    7   35 o   27.032   5.6377   8.8370   3.4173   5.5543   5.2925   11.184   4.4752   23.000   8.5799   31.064   7.3156 -8.063110 11.27531 
1 1 1   17    7   36 o   19.487   5.2270   2.5304   2.9819   6.7549   4.6342  -0.4545   3.8954   24.099   8.1157   14.876   6.5894 9.223366 10.45394 
1 1 1   17    7   37 o   42.980   5.0849   21.275   4.2265   20.459   6.3374   21.928   5.6722   41.481   7.9224   44.478   6.3765 -2.996494 10.16978 
1 1 1   17    7   38 o   22.985   5.6829   6.1335   3.2032   6.8040   4.8818   5.6266   4.2447   23.855   8.3148   22.114   7.7489 1.741007 11.36577 
1 1 1   17    7   39 o   23.402   5.5876   6.6230   3.1031   7.4054   4.5668   5.9520   4.2295   24.442   8.0565   22.362   7.7446 2.079416 11.17527 
1 1 1   17    7   40 o   18.532   5.0419   3.1682   2.8219   0.2362   4.3386   5.3180   3.7150   15.834   6.9915   21.231   7.2664 -5.396976 10.08378 
1 1 1   17    7   41 o   13.139   5.6657   0.3789   2.7095   0.3789   2.7095  ?   ?    13.139   5.6657  ?   ?       ?      ? 
1 1 1   17    7   42 o   20.434   6.6490   5.1211   3.1105   5.1211   3.1105  ?   ?    20.434   6.6490  ?   ?       ?      ? 
1 1 1   17    7   43 o   18.303   4.8615   3.5739   2.5940   0.8791   3.9837   5.5576   3.4179   15.508   6.7793   21.099   6.9698 -5.591615 9.723063 
1 1 1   17    7   44 o   26.937   4.8443   9.1029   2.8396   14.860   4.2893   4.6115   3.7886   34.627   6.4343   19.247   7.2434 15.38024 9.688509 
1 1 1   17    7   45 o   14.983   4.1367   1.8054   1.9397   3.8498   2.7362  -0.2597   2.7501   17.808   6.2233   12.158   5.4517 5.650053 8.273456 
1 1 1   17    8    1 o  163.187   3.5455  265.330   10.023  272.118   20.149  263.098   11.553  164.369   6.1291  162.006   3.5658 2.363373 7.090917 
1 1 1   17    8    2 o  218.395   3.1823  478.137   13.631  482.408   21.538  475.283   17.606  219.126   4.9146  217.665   4.0442 1.460587 6.364626 
1 1 1   17    8    3 o   83.877   2.2679   70.554   3.7963   76.403   5.3974   64.826   5.3407   87.327   3.0903   80.427   3.3202 6.899391 4.535836 
1 1 1   17    8    4 o  199.975   2.7292  401.097   10.915  395.590   15.387  406.673   15.485  198.591   3.8741  201.359   3.8450 -2.767426 5.458323 
1 1 1   17    8    5 o  165.161   2.5017  273.437   8.2619  265.509   11.592  281.622   11.779  162.725   3.5617  167.596   3.5141 -4.870941 5.003441 
1 1 1   17    8    6 o   20.108   4.3120   3.7876   1.8887   2.5963   2.4166   5.6575   3.0276   16.917   5.8545   23.299   6.3324 -6.382374 8.624070 
1 1 1   17    8    7 o   70.264   2.2712   49.522   3.1878   52.426   4.5169   46.640   4.4997   72.322   3.1227   68.205   3.2986 4.116844 4.542300 
1 1 1   17    8    8 o  230.529   3.2586  529.089   14.738  508.957   18.915  560.194   23.511  225.105   4.2014  235.953   4.9822 -10.84866 6.517202 
1 1 1   17    8    9 o  181.158   2.9608  330.717   10.453  334.448   13.398  324.915   16.708  182.562   3.6696  179.753   4.6474 2.808990 5.921507 
1 1 1   17    8   10 o   17.613   4.2024   2.9232   1.7569   3.1282   2.3893   2.6819   2.5923   17.915   5.8275   17.312   6.0566 0.6028976 8.404853 
1 1 1   17    8   11 o  169.591   2.8853  291.336   9.5175  299.922   12.222  278.108   15.170  172.888   3.5346  166.294   4.5613 6.593781 5.770554 
1 1 1   17    8   12 o   81.145   2.6361   65.734   4.0998   64.817   5.0971   67.413   6.8999   80.393   3.1701   81.897   4.2125 -1.503670 5.272118 
1 1 1   17    8   13 o  147.120   2.7911  220.326   7.9072  228.689   10.028  206.581   12.856  150.964   3.3214  143.277   4.4865 7.686157 5.582177 
1 1 1   17    8   14 o  134.257   2.6264  180.077   6.9837  188.400   10.748  173.996   9.1876  136.888   3.9257  131.626   3.4901 5.262360 5.252801 
1 1 1   17    8   15 o  122.727   2.5685  151.430   6.2269  151.094   9.5800  151.675   8.1938  122.561   3.9083  122.894   3.3337 -0.3331985 5.136946 
1 1 1   17    8   16 o   56.977   3.0623   33.168   3.4145   35.301   4.4825   30.220   5.2703   59.241   3.7833   54.712   4.8163 4.528393 6.124581 
1 1 1   17    8   17 o   48.027   4.2556   27.659   3.0411   30.891   3.4911   17.489   6.1921   55.454   3.1477   40.601   7.9078 14.85368 8.511213 
1 1 1   17    8   18 o  135.612   2.9226  185.737   7.9050  202.824   11.238  169.002   11.122  141.841   3.9614  129.383   4.2980 12.45769 5.845129 
1 1 1   17    8   19 o   87.356   2.7341   76.963   4.7763   77.710   6.7278   76.202   6.7820   87.790   3.8318   86.921   3.9012 0.8690643 5.468281 
1 1 1   17    8   20 o   68.774   2.4420   46.452   3.2876   42.270   4.1685   53.334   5.3474   64.814   3.2158   72.735   3.6760 -7.921219 4.884044 
1 1 1   17    8   21 o   44.577   2.8202   20.421   2.4287   21.543   3.1114   18.672   3.8858   46.239   3.3645   42.916   4.5272 3.322609 5.640476 
1 1 1   17    8   22 o   21.893   4.0464   5.1486   1.7651   5.4789   2.2342   4.6002   2.8790   22.761   5.0416   21.024   6.3304 1.737112 8.092728 
1 1 1   17    8   23 o   49.870   3.0607   25.190   3.0498   23.665   4.2429   26.820   4.3867   48.300   4.3922   51.440   4.2639 -3.140156 6.121469 
1 1 1   17    8   24 o   18.744   3.7482   3.7488   1.7216   6.0058   2.1831   0.0361   2.7999   23.887   4.7380   13.602   5.8093 10.28525 7.496419 
1 1 1   17    8   25 f   53.987   2.9039   29.550   3.1342   28.654   4.3601   30.507   4.5083   53.142   4.1023   54.831   4.1111 -1.689404 5.807769 
1 1 1   17    8   26 o   73.819   2.8015   55.385   4.1267   59.257   5.8112   51.446   5.8613   76.469   3.7997   71.169   4.1178 5.299927 5.603044 
1 1 1   17    8   27 o   77.152   2.7740   60.404   4.2779   57.689   5.9537   63.302   6.1508   75.353   3.9505   78.951   3.8953 -3.597702 5.547962 
1 1 1   17    8   28 o   58.821   3.5280   35.633   3.9157   35.632   4.8069   35.637   6.7507   59.106   4.0663   58.535   5.7664 0.5711060 7.055944 
1 1 1   17    8   29 f   36.832   4.4635   15.025   2.9415   16.042   3.5946   12.963   5.1178   39.530   4.5466   34.134   7.6824 5.396496 8.926970 
1 1 1   17    8   30 o   50.487   4.2691   26.148   4.3106   26.148   4.3106  ?   ?    50.487   4.2691  ?   ?       ?      ? 
1 1 1   17    8   31 o   17.562   6.2092   2.9502   2.7309   2.9502   2.7309  ?   ?    17.562   6.2092  ?   ?       ?      ? 
1 1 1   17    8   32 o   46.359   4.4632   22.729   4.1151   19.808   5.5502   26.295   6.1324   43.016   6.4513   49.702   6.1692 -6.685608 8.926302 
1 1 1   17    8   33 o   23.983   5.1983   6.3807   2.6859   5.9687   3.4608   7.0048   4.2592   23.117   6.9366   24.849   7.7443 -1.731808 10.39668 
1 1 1   17    8   34 o   48.517   4.3278   27.648   3.6219   31.723   4.4853   20.011   6.1402   55.336   4.0528   41.697   7.6482 13.63879 8.655651 
1 1 1   17    8   35 o   48.060   3.9732   25.674   3.5304   27.680   4.3699   21.906   5.9904   51.563   4.2375   44.556   6.7223 7.007053 7.946385 
1 1 1   17    8   36 o   65.121   3.5895   44.816   4.4339   43.802   5.4520   46.797   7.6199   64.687   4.2141   65.554   5.8119 -0.8665237 7.178936 
1 1 1   17    8   37 o   26.981   4.5713   9.0789   2.7518   13.048   3.5411   3.0281   4.3723   34.928   5.0691   19.033   7.6086 15.89473 9.142612 
1 1 1   17    8   38 o   50.094   3.8327   27.066   3.6882   26.333   4.6012   28.383   6.1687   49.715   4.6276   50.473   6.1109 -0.7587433 7.665361 
1 1 1   17    8   39 o   21.316   5.0962   5.2449   2.5256   4.9337   3.1931   5.7648   4.1275   20.606   6.7367   22.026   7.6485 -1.419657 10.19234 
1 1 1   17    8   40 o   28.382   4.9971   9.2596   2.7994   7.0288   3.5503   12.927   4.5519   24.090   6.9713   32.675   7.1612 -8.584961 9.994127 
1 1 1   17    8   41 o   24.036   6.8353   7.1009   3.4423   7.1009   3.4423  ?   ?    24.036   6.8353  ?   ?       ?      ? 
1 1 1   17    8   42 o   26.034   4.8877   8.7811   2.7607   11.888   3.7925   5.2792   4.0266   31.446   6.2522   20.622   7.5146 10.82410 9.775434 
1 1 1   17    8   43 o   19.783   5.0595   4.2062   2.5787   7.4385   4.2315   2.2965   3.2525   23.522   7.7551   16.043   6.5002 7.479176 10.11900 
1 1 1   17    8   44 o   9.9538   4.6931   0.0000   0.0000  ?   ?   -2.0715   2.4607  ?   ?    9.9538   4.6931      ?      ? 
1 1 1   17    8   45 o   20.990   5.0073   6.0184   2.7838   2.3821   4.4218   8.4059   3.5830   16.826   7.2466   25.153   6.9123 -8.327164 10.01467 
1 1 1   17    9    0 o  234.426   5.1626  554.195   34.158  554.195   34.158  554.195   34.158  234.426   7.3011  234.426   7.3011 -0.000000 0.000000 
1 1 1   17    9    1 o  151.745   3.8219  249.036   9.6272  200.206   19.256  265.310   11.116  140.806   6.8377  162.684   3.4165 -21.87881 7.643719 
1 1 1   17    9    2 o  253.103   3.4363  638.178   17.098  673.739   27.087  614.624   22.044  258.812   5.2329  247.394   4.4553 11.41774 6.872631 
1 1 1   17    9    3 o   45.097   2.6855   20.365   2.4197   21.627   3.5013   19.211   3.3479   46.433   3.7702   43.761   3.8252 2.672512 5.370920 
1 1 1   17    9    4 o  108.358   2.2794  117.679   4.9397  116.483   6.9426  118.905   7.0297  107.801   3.2201  108.915   3.2271 -1.114342 4.558877 
1 1 1   17    9    5 o   93.327   2.2473   87.337   4.1931   89.066   5.8930   85.565   5.9677   94.267   3.1257   92.388   3.2297 1.878685 4.494558 
1 1 1   17    9    6 o  140.816   2.3813  198.819   6.7059  197.056   9.4111  200.637   9.5577  140.183   3.3567  141.449   3.3785 -1.265472 4.762539 
1 1 1   17    9    7 o   67.491   2.2832   45.664   3.0816   45.198   4.3178   46.147   4.3993   67.141   3.2154   67.842   3.2424 -0.7003098 4.566388 
1 1 1   17    9    8 o  223.921   2.9054  503.786   13.006  518.464   18.349  488.963   18.440  227.217   4.0377  220.625   4.1789 6.592148 5.810876 
1 1 1   17    9    9 o  101.523   2.2497  103.322   4.5665  102.411   6.3655  104.287   6.5547  101.065   3.1492  101.981   3.2137 -0.9161072 4.499443 
1 1 1   17    9   10 o   64.383   3.6651   41.857   3.7517   41.924   4.1894   41.587   8.4312   64.656   3.2398   64.111   6.5755 0.5451965 7.330280 
1 1 1   17    9   11 o   38.710   3.0856   14.127   2.2943   11.912   2.8061   18.593   3.9847   34.432   4.0749   42.987   4.6347 -8.555653 6.171289 
1 1 1   17    9   12 o  193.466   3.0446  380.575   11.421  394.575   14.626  358.698   18.283  198.223   3.6893  188.710   4.8443 9.512466 6.089228 
1 1 1   17    9   13 o   22.870   4.1121   5.6734   1.9728   7.6467   2.6339   3.1516   2.9774   27.106   5.0468   18.633   6.4936 8.472164 8.224201 
1 1 1   17    9   14 o   37.563   3.1387   14.207   2.3491   15.924   3.3793   12.602   3.2677   39.769   4.2486   35.357   4.6211 4.411976 6.277346 
1 1 1   17    9   15 f   73.915   2.8882   55.131   4.2438   56.280   5.7309   53.736   6.3147   74.799   3.8308   73.031   4.3233 1.768600 5.776355 
1 1 1   17    9   16 o   83.153   2.6474   70.475   4.1966   72.732   5.2473   66.470   6.9909   85.106   3.0828   81.200   4.3047 3.905869 5.294761 
1 1 1   17    9   17 o   53.499   2.9820   29.654   2.9562   31.108   3.6142   26.714   5.1385   55.629   3.2485   51.369   5.0016 4.260704 5.963910 
1 1 1   17    9   18 o   86.662   2.5298   76.149   4.3401   71.419   6.4993   79.957   5.8307   84.167   3.8609   89.158   3.2699 -4.991020 5.059544 
1 1 1   17    9   19 o   45.517   2.6757   20.994   2.3989   21.526   3.1544   20.264   3.6941   46.240   3.4110   44.794   4.1235 1.445969 5.351426 
1 1 1   17    9   20 o  127.257   2.3610  162.986   6.0006  161.316   8.2501  164.862   8.7436  126.586   3.2587  127.927   3.4174 -1.341408 4.722072 
1 1 1   17    9   21 f   99.157   2.2646   98.519   4.4791   91.388   6.0779  106.995   6.6264   95.254   3.1904  103.061   3.2148 -7.807320 4.529152 
1 1 1   17    9   22 o   64.343   2.6108   41.668   3.3298   42.850   5.0887   40.783   4.4035   65.100   3.9083   63.586   3.4626 1.514481 5.221565 
1 1 1   17    9   23 o  120.113   2.3302  145.714   5.5866  149.535   7.7258  141.527   8.0878  121.803   3.1714  118.422   3.4148 3.380394 4.660357 
1 1 1   17    9   24 o   18.200   4.0099   3.2550   1.5670   2.8167   1.9565   4.0393   2.6169   16.664   5.2596   19.736   6.0542 -3.072479 8.019767 
1 1 1   17    9   25 o   38.478   3.1275   15.046   2.4043   15.429   3.4974   14.702   3.3106   38.932   4.4916   38.024   4.3533 0.9082146 6.255036 
1 1 1   17    9   26 o   40.968   3.1446   16.958   2.5555   20.298   3.7899   14.173   3.4607   44.671   4.2420   37.265   4.6433 7.406101 6.289248 
1 1 1   17    9   27 o   15.353   4.1656   1.7288   1.7968   1.8450   2.5082   1.6063   2.5752   15.489   5.8757   15.217   5.9064 0.2718430 8.331221 
1 1 1   17    9   28 o   74.875   3.0736   57.998   4.5417   62.659   6.1194   52.281   6.7765   78.427   3.9013   71.323   4.7506 7.103798 6.147234 
1 1 1   17    9   29 o   93.468   2.9433   89.786   5.4689   93.591   7.4433   85.322   8.0621   95.766   3.8862   91.169   4.4215 4.597351 5.886604 
1 1 1   17    9   30 o   19.558   6.4528   3.9402   2.9297   3.9402   2.9297  ?   ?    19.558   6.4528  ?   ?       ?      ? 
1 1 1   17    9   31 o   68.121   5.7600   0.0000   0.0000  ?   ?    48.957   7.8476  ?   ?    68.121   5.7600      ?      ? 
1 1 1   17    9   32 o   64.897   4.1976   44.473   5.4335   41.868   7.3606   47.591   8.0546   62.871   5.8537   66.924   6.0178 -4.052723 8.395195 
1 1 1   17    9   33 o   25.603   5.7403   7.3267   3.2742   6.0903   4.2750   9.0810   5.0921   23.408   7.7949   27.799   8.4288 -4.390749 11.48064 
1 1 1   17    9   34 o   18.123   4.8403   3.0253   2.4379   4.2174   2.8501  -0.2249   4.7062   19.701   6.3614   16.546   7.2969 3.155220 9.680502 
1 1 1   17    9   35 o   29.037   5.0553   10.553   2.9449   12.331   3.5187   6.3951   5.3805   34.071   5.1638   24.004   8.6925 10.06737 10.11064 
1 1 1   17    9   36 o   19.826   5.2307   3.5934   2.5294   2.9560   2.9566   5.3337   4.8850   17.447   6.4312   22.206   8.2510 -4.759516 10.46134 
1 1 1   17    9   37 o   52.456   4.0523   28.338   3.9458   25.662   4.6872   34.846   7.3100   49.124   4.7708   55.788   6.5516 -6.663918 8.104614 
1 1 1   17    9   38 o   24.930   4.8403   7.8477   2.6444   9.9348   3.3321   4.2970   4.3462   29.587   5.8389   20.273   7.7216 9.313997 9.680675 
1 1 1   17    9   39 o   15.479   4.4325   0.8425   2.2583  -1.4011   2.9782   3.8776   3.4639   11.988   5.4852   18.970   6.9642 -6.981953 8.864971 
1 1 1   17    9   40 o   42.749   3.8801   19.196   3.2060   16.354   3.9602   24.600   5.4612   38.667   5.1210   46.831   5.8307 -8.164818 7.760250 
1 1 1   17    9   41 o   23.732   6.3177   6.8027   3.0525   6.8027   3.0525  ?   ?    23.732   6.3177  ?   ?       ?      ? 
1 1 1   17    9   42 o   26.983   4.7838   8.8840   2.5196   8.2817   3.1883   9.8858   4.1120   26.199   6.1779   27.766   7.3055 -1.567154 9.567511 
1 1 1   17    9   43 o   20.497   7.0949   0.0000   0.0000  ?   ?    5.4030   3.5492  ?   ?    20.497   7.0949      ?      ? 
1 1 1   17    9   44 o   16.510   4.6893   2.4137   2.3355   4.1804   3.7618   1.3056   2.9791   18.679   7.1636   14.342   6.0531 4.337854 9.378504 
1 1 1   17    9   45 o   17.191   4.5420   3.5354   2.1176   4.1299   2.9634   2.9150   3.0273   18.123   6.4620   16.259   6.3843 1.863268 9.083918 
1 1 1   17   10    0 o  245.460   3.0444  604.368   21.122  604.368   21.122  604.368   21.122  245.460   4.3055  245.460   4.3055 -0.000000 0.000000 
1 1 1   17   10    1 o  127.133   3.3786  156.359   8.1469  181.666   14.389  144.418   9.8838  134.332   5.3556  119.935   4.1205 14.39663 6.757285 
1 1 1   17   10    2 o  181.142   3.9702  346.697   12.126  300.279   24.233  362.202   14.006  172.274   7.0334  190.009   3.6856 -17.73497 7.940494 
1 1 1   17   10    3 o   68.997   2.2831   47.691   3.1493   45.997   4.3894   49.488   4.5210   67.735   3.2401   70.259   3.2174 -2.524445 4.566168 
1 1 1   17   10    4 o  124.333   2.3355  155.002   5.8074  153.847   8.1897  156.169   8.2364  123.868   3.3058  124.799   3.2998 -0.9316940 4.670927 
1 1 1   17   10    5 o   87.047   2.2527   76.011   3.9182   77.147   5.4515   74.797   5.6356   87.726   3.1071   86.369   3.2625 1.357262 4.505326 
1 1 1   17   10    6 o   90.328   2.2628   81.868   4.0849   84.529   5.7368   79.131   5.8180   91.824   3.1238   88.833   3.2747 2.991707 4.525684 
1 1 1   17   10    7 o  149.547   2.4314  224.381   7.2698  226.395   10.182  222.287   10.383  150.238   3.3887  148.855   3.4876 1.382751 4.862778 
1 1 1   17   10    8 o  155.213   2.4876  241.816   7.7186  246.969   10.835  236.506   10.998  156.902   3.4528  153.524   3.5820 3.378067 4.975181 
1 1 1   17   10    9 o  176.842   2.8627  314.119   9.8818  314.029   12.665  314.259   15.799  176.897   3.5797  176.788   4.4684 0.1087646 5.725488 
1 1 1   17   10   10 o  140.620   3.5073  197.546   8.3392  196.164   9.5092  202.150   17.352  139.826   3.4004  141.414   6.1353 -1.588699 7.014596 
1 1 1   17   10   11 o  289.672   4.8217  843.903   23.990  836.986   27.557  865.553   48.755  288.288   4.7795  291.056   8.3756 -2.767395 9.643327 
1 1 1   17   10   12 o  117.196   2.3104  137.879   5.4046  138.339   7.4204  137.360   7.8874  117.417   3.1598  116.974   3.3714 0.4437027 4.620739 
1 1 1   17   10   13 o  163.372   2.8040  269.004   9.0338  265.229   13.940  271.736   11.861  162.299   4.2946  164.445   3.6065 -2.145096 5.608087 
1 1 1   17   10   14 o  143.778   2.6841  207.786   7.6143  208.630   11.784  207.181   9.9771  143.962   4.0926  143.594   3.4741 0.3676910 5.368292 
1 1 1   17   10   15 o  110.135   2.7499  121.869   6.0490  118.239   8.2973  125.988   8.8372  108.398   3.8272  111.871   3.9497 -3.473045 5.499815 
1 1 1   17   10   16 o   22.577   4.2334   5.6832   1.8316   6.2843   2.1175   3.8970   3.6503   24.574   4.4740   20.580   7.1883 3.993799 8.466890 
1 1 1   17   10   17 o   52.309   2.7969   27.745   2.8959   26.392   4.3591   28.814   3.8746   51.126   4.2631   53.492   3.6216 -2.365726 5.593745 
1 1 1   17   10   18 o   39.204   3.1403   15.671   2.4390   14.334   3.6054   16.798   3.3118   37.614   4.7926   40.793   4.0592 -3.179073 6.280590 
1 1 1   17   10   19 o   68.505   2.3087   46.959   3.1468   44.704   4.2038   49.833   4.7458   66.660   3.1532   70.350   3.3730 -3.689857 4.617338 
1 1 1   17   10   20 o   20.192   3.5476   4.5861   1.6499   6.9096   2.0837   0.6815   2.7013   26.145   3.9849   14.240   5.8706 11.90556 7.095298 
1 1 1   17   10   21 o   74.283   2.3314   55.580   3.4391   55.332   4.5939   55.897   5.1874   74.128   3.0986   74.438   3.4844 -0.3095016 4.662846 
1 1 1   17   10   22 o   67.846   2.5847   46.364   3.4723   47.367   5.3222   45.621   4.5817   68.438   3.8883   67.253   3.4064 1.185600 5.169377 
1 1 1   17   10   23 o   58.843   2.3468   34.746   2.7374   33.538   3.6110   36.378   4.1973   57.677   3.1303   60.009   3.4973 -2.332069 4.693603 
1 1 1   17   10   24 o   77.855   2.5929   61.487   4.0054   59.919   6.0123   62.738   5.3708   76.900   3.9092   78.811   3.4074 -1.911499 5.185754 
1 1 1   17   10   25 o   29.303   3.9673   8.9041   2.2676   6.9637   3.0671   11.244   3.3677   25.464   6.0945   33.141   5.0809 -7.676716 7.934639 
1 1 1   17   10   26 o   44.828   3.0823   20.666   2.7278   19.066   4.1023   21.934   3.6522   43.179   4.7503   46.476   3.9292 -3.296661 6.164691 
1 1 1   17   10   27 o   18.897   4.3386   3.6049   1.9019   2.7763   2.6788   4.4472   2.7008   17.317   6.1470   20.478   6.1244 -3.160872 8.677194 
1 1 1   17   10   28 o   86.404   2.9655   75.966   5.1038   72.734   6.8606   79.972   7.6374   84.412   4.0638   88.395   4.3200 -3.983246 5.931000 
1 1 1   17   10   29 o   83.849   4.1234   71.184   5.8095   69.109   6.5871   78.450   12.325   82.206   4.0065   85.492   7.2082 -3.286705 8.246818 
1 1 1   17   10   30 o   86.152   3.5199   76.957   5.6938   77.001   6.9602   76.867   9.9001   86.723   4.0129   85.581   5.7841 1.142319 7.039788 
1 1 1   17   10   31 o   48.399   5.2089   0.0000   0.0000  ?   ?    24.501   5.0421  ?   ?    48.399   5.2089      ?      ? 
1 1 1   17   10   32 o   46.504   4.0843   22.948   3.7910   22.983   5.5380   22.917   5.2005   46.450   5.9612   46.559   5.5849 -0.1083870 8.168695 
1 1 1   17   10   33 o   74.795   3.5149   57.720   4.9117   55.677   5.9288   62.189   8.7701   73.358   4.0410   76.232   5.7523 -2.873489 7.029798 
1 1 1   17   10   34 o   18.916   5.0683   2.8097   2.3406   2.0945   2.6960   4.9984   4.7163   15.865   6.0702   21.967   8.1182 -6.101604 10.13667 
1 1 1   17   10   35 o   18.586   4.6896   3.5288   2.4265   5.2895   2.7959  -1.8453   4.8846   21.658   6.1605   15.515   7.0724 6.142533 9.379263 
1 1 1   17   10   36 o   26.646   5.1879   7.3834   2.5956   6.0310   3.0166   11.240   5.0941   22.952   6.3576   30.340   8.1998 -7.387486 10.37571 
1 1 1   17   10   37 o   20.636   5.2917   4.3603   2.6001   3.9337   3.0605   5.4671   4.9296   19.051   6.5889   22.222   8.2822 -3.170969 10.58346 
1 1 1   17   10   38 o   38.917   4.3045   15.659   3.1590   13.248   3.7809   21.232   5.7490   34.766   5.4377   43.067   6.6744 -8.301121 8.609063 
1 1 1   17   10   39 o   14.246   4.3230   0.5133   2.2608   2.0593   2.5916  -4.4082   4.6241   15.321   5.9297   13.170   6.2924 2.151514 8.646095 
1 1 1   17   10   40 o   41.976   4.8200   19.139   4.0465   19.139   4.0465  ?   ?    41.976   4.8200  ?   ?       ?      ? 
1 1 1   17   10   41 o   11.740   3.9593  -2.1360   2.1230  -1.7552   2.3952  -3.5315   4.5853   10.160   4.7535   13.319   6.3331 -3.159081 7.918604 
1 1 1   17   10   42 o   11.634   5.2038  -0.4609   2.4921  -0.4609   2.4921  ?   ?    11.634   5.2038  ?   ?       ?      ? 
1 1 1   17   10   43 o   16.066   4.6880   1.7582   2.6217   4.2739   3.6135  -1.0377   3.8094   18.741   7.0691   13.392   6.1593 5.348876 9.375944 
1 1 1   17   10   44 o   21.024   4.4078   4.8478   2.2287   1.5659   2.9137   9.4763   3.4602   14.557   6.0560   27.490   6.4062 -12.93277 8.815591 
1 1 1   17   11    0 o   99.366   2.3024   99.186   6.4555   99.186   6.4555   99.186   6.4555   99.366   3.2560   99.366   3.2560 -0.000000 0.000000 
1 1 1   17   11    1 o  116.638   2.8330  136.474   6.6056  141.635   9.5063  131.655   9.1853  118.769   4.0020  114.507   4.0108 4.261909 5.665952 
1 1 1   17   11    2 o  160.882   3.8693  265.566   11.560  247.665   20.219  274.260   14.090  156.540   6.4580  165.224   4.2639 -8.683624 7.738631 
1 1 1   17   11    3 o   66.717   2.3911   44.655   3.1892   44.200   4.5655   45.088   4.4569   66.382   3.4388   67.052   3.3234 -0.6705780 4.782300 
1 1 1   17   11    4 o   95.324   2.2460   91.106   4.2816   91.143   6.0145   91.069   6.0965   95.345   3.1541   95.303   3.1985 0.4209900E-01 4.492023 
1 1 1   17   11    5 f  221.110   2.8872  491.031   12.767  489.202   17.984  492.890   18.128  220.697   4.0745  221.523   4.0917 -0.8261719 5.774332 
1 1 1   17   11    6 o   69.110   2.3426   47.952   3.2333   48.996   4.4843   46.821   4.6662   69.901   3.2076   68.320   3.4150 1.581619 4.685174 
1 1 1   17   11    7 o  283.815   3.7831  817.157   20.936  837.235   26.966  786.689   33.219  288.493   4.6736  279.136   5.9503 9.356476 7.566286 
1 1 1   17   11    8 o  128.637   2.5902  164.354   6.5229  157.997   8.3339  174.407   10.480  125.503   3.3202  131.771   3.9766 -6.268242 5.180461 
1 1 1   17   11    9 o  204.180   3.1042  419.020   12.379  418.137   15.875  420.391   19.773  204.030   3.8903  204.331   4.8384 -0.3014069 6.208426 
1 1 1   17   11   10 o   51.417   2.7375   25.887   2.7090   24.232   3.3521   29.003   4.5993   49.136   3.4111   53.699   4.2824 -4.563431 5.474940 
1 1 1   17   11   11 f   97.781   2.6074   95.958   4.9138   95.673   6.1702   96.453   8.1246   97.644   3.1595   97.919   4.1486 -0.2752380 5.214770 
1 1 1   17   11   12 o  155.152   2.7450  240.462   8.4235  252.644   13.046  231.752   11.031  158.444   4.1170  151.859   3.6320 6.585907 5.490066 
1 1 1   17   11   13 o  182.164   2.9213  330.612   10.527  356.824   16.365  312.114   13.748  188.193   4.3480  176.136   3.9027 12.05710 5.842635 
1 1 1   17   11   14 o  130.647   2.6165  172.000   6.7520  169.568   10.358  173.797   8.9035  129.781   3.9907  131.513   3.3850 -1.732162 5.232948 
1 1 1   17   11   15 o   25.679   4.1674   7.5605   1.9786   8.6005   2.3231   4.8129   3.7759   29.218   3.9754   22.140   7.3257 7.078270 8.334876 
1 1 1   17   11   16 o   66.525   2.6665   43.810   3.3535   42.290   4.0863   46.944   5.8686   64.863   3.1500   68.187   4.3034 -3.324165 5.333021 
1 1 1   17   11   17 o   60.427   2.6174   37.079   3.1350   34.079   4.6329   39.613   4.2579   58.118   3.9858   62.736   3.3935 -4.617863 5.234743 
1 1 1   17   11   18 o   44.467   3.0830   20.633   2.6528   15.776   3.9295   24.701   3.5959   39.429   4.9830   49.505   3.6318 -10.07673 6.166083 
1 1 1   17   11   19 o  101.382   2.2853  102.770   4.6158   95.441   6.2041  111.856   6.9082   97.372   3.1858  105.393   3.2773 -8.021088 4.570556 
1 1 1   17   11   20 o   66.239   2.3140   43.913   3.0483   41.555   4.0608   46.957   4.6139   64.233   3.1610   68.246   3.3804 -4.013023 4.628024 
1 1 1   17   11   21 o   44.720   3.0516   20.121   2.7133   21.599   4.1142   18.984   3.6094   46.142   4.4582   43.297   4.1682 2.844719 6.103212 
1 1 1   17   11   22 o   65.579   2.3562   43.340   3.0701   42.983   4.1062   43.793   4.6233   65.305   3.1439   65.853   3.5103 -0.5483093 4.712379 
1 1 1   17   11   23 f   54.614   2.3762   30.112   2.5827   30.081   3.4836   30.151   3.8487   54.609   3.1896   54.620   3.5232 -0.1138306E-01 4.752488 
1 1 1   17   11   24 o   47.381   2.9851   22.795   2.8055   22.891   4.2512   22.721   3.7340   47.422   4.4823   47.340   3.9438 0.8232117E-01 5.970274 
1 1 1   17   11   25 o   96.788   2.5868   95.239   4.9528   92.236   7.5141   97.546   6.5859   95.336   3.9408   98.241   3.3519 -2.904190 5.173530 
1 1 1   17   11   26 o   11.916   3.7478  -0.8052   1.7878  -1.4753   2.7638  -0.3230   2.3444   11.848   5.3790   11.985   5.2202 -0.1368189 7.495647 
1 1 1   17   11   27 o   31.032   3.9914   9.4985   2.3509   7.7115   2.8988   12.933   4.0184   26.796   5.5918   35.267   5.6971 -8.470974 7.982756 
1 1 1   17   11   28 o   30.824   4.4437   10.209   2.6139   9.6702   3.3994   10.988   4.0884   29.956   5.8837   31.693   6.6611 -1.736881 8.887492 
1 1 1   17   11   29 o   97.857   3.0127   99.090   5.8317  106.092   7.8825   90.624   8.6678  101.926   3.8668   93.787   4.6210 8.138947 6.025399 
1 1 1   17   11   30 o   36.640   3.4859   13.309   2.4930   10.351   3.1732   18.078   4.0296   31.538   5.0307   41.743   4.8267 -10.20500 6.971769 
1 1 1   17   11   31 o   41.944   5.7642   0.0000   0.0000  ?   ?    18.586   4.8354  ?   ?    41.944   5.7642      ?      ? 
1 1 1   17   11   32 o   52.303   3.8699   28.345   4.0022   34.761   6.1765   23.703   5.2545   57.340   5.3858   47.266   5.5584 10.07394 7.739736 
1 1 1   17   11   33 o   23.611   5.0656   6.7604   2.6648   8.0636   3.1109   3.1695   5.1641   26.908   5.9399   20.315   8.2073 6.592382 10.13120 
1 1 1   17   11   34 o   15.698   4.6943   0.0604   2.3235  -1.1435   2.7311   3.2156   4.4212   11.865   5.3709   19.530   7.7005 -7.664065 9.388552 
1 1 1   17   11   35 o   19.082   5.0267   3.6631   2.5889   4.6932   3.0768   1.1651   4.7912   20.488   6.6089   17.676   7.5758 2.812742 10.05337 
1 1 1   17   11   36 o   23.385   5.4900   6.5357   2.8945   7.2258   3.3037   4.2562   6.0044   25.014   6.5331   21.756   8.8250 3.257532 10.98000 
1 1 1   17   11   37 o   47.141   4.6031   25.750   3.8624   26.843   4.7155   23.520   6.7326   50.155   4.7010   44.128   7.9155 6.026794 9.206244 
1 1 1   17   11   38 o   48.600   4.0314   24.129   3.7486   19.217   4.5625   34.331   6.5758   41.795   5.4582   55.406   5.9342 -13.61090 8.062726 
1 1 1   17   11   39 o   18.066   5.1604   2.8686   2.8572   3.9959   3.3016  -0.4942   5.7023   19.036   6.8175   17.096   7.7485 1.939440 10.32074 
1 1 1   17   11   40 o   30.124   6.3741   10.779   3.7223   10.779   3.7223  ?   ?    30.124   6.3741  ?   ?       ?      ? 
1 1 1   17   11   41 o   17.383   4.9793   2.6403   2.5505   1.9435   3.1100   4.0714   4.4570   15.520   6.3320   19.246   7.6863 -3.726177 9.958599 
1 1 1   17   11   42 o   8.7530   4.3021  -4.5582   2.5915  -4.5582   2.5915  ?   ?    8.7530   4.3021  ?   ?       ?      ? 
1 1 1   17   11   43 o   28.001   5.7411   11.112   3.4065   11.747   4.8214   10.478   4.8137   28.939   8.0446   27.064   8.1929 1.874435 11.48216 
1 1 1   17   11   44 f   16.227   4.7032   2.5076   2.4265   2.5964   3.2256   2.3919   3.6828   16.148   6.5018   16.307   6.7977 -0.1588821 9.406468 
1 1 1   17   12    0 o  145.690   2.3810  212.913   9.7997  212.913   9.7997  212.913   9.7997  145.690   3.3672  145.690   3.3672 -0.000000 0.000000 
1 1 1   17   12    1 o  166.609   2.8594  279.034   9.3293  277.568   14.756  280.011   12.041  166.170   4.4400  167.048   3.6042 -0.8778534 5.718718 
1 1 1   17   12    2 o   92.390   3.5608   88.538   6.0399   79.138   10.655   92.988   7.3316   88.535   6.0176   96.245   3.8088 -7.710411 7.121691 
1 1 1   17   12    3 o  123.313   2.6503  153.603   6.3840  147.948   10.083  157.387   8.2476  121.354   4.1545  125.272   3.2919 -3.918472 5.300562 
1 1 1   17   12    4 o  104.570   2.2848  109.659   4.7784  108.985   6.7587  110.332   6.7566  104.248   3.2416  104.892   3.2207 -0.6444626 4.569601 
1 1 1   17   12    5 o  140.704   2.4079  198.641   6.7718  207.504   9.6109  189.902   9.5430  143.829   3.3411  137.578   3.4682 6.251633 4.815717 
1 1 1   17   12    6 o  167.275   2.8417  281.432   9.2766  282.706   11.899  279.459   14.812  167.842   3.5448  166.708   4.4424 1.134216 5.683413 
1 1 1   17   12    7 f  117.119   2.6498  139.666   6.0088  146.180   7.7000  129.521   9.6090  120.726   3.1891  113.511   4.2326 7.215080 5.299528 
1 1 1   17   12    8 o  153.152   2.7360  234.629   8.1828  231.072   10.459  240.243   13.139  151.734   3.4463  154.569   4.2504 -2.835205 5.471999 
1 1 1   17   12    9 o  111.650   2.6154  125.641   5.6624  126.976   7.1986  123.475   9.1705  112.494   3.1995  110.807   4.1381 1.686920 5.230732 
1 1 1   17   12   10 f   9.7787   3.1753  -1.4724   1.4040  -1.5950   1.8643  -1.3117   2.1339   9.2013   4.2615   10.356   4.7083 -1.154783 6.350506 
1 1 1   17   12   11 o   78.206   2.8594   61.661   4.4001   62.219   5.7457   60.869   6.8426   78.680   3.6513   77.732   4.4014 0.9474030 5.718758 
1 1 1   17   12   12 o   85.578   2.9430   74.127   4.9597   76.092   6.5201   71.430   7.6405   86.987   3.7477   84.170   4.5387 2.816391 5.886048 
1 1 1   17   12   13 o  143.594   2.7046  206.453   7.6807  214.185   11.871  200.885   10.074  145.837   4.0698  141.352   3.5633 4.484634 5.409289 
1 1 1   17   12   14 o   37.703   3.3142   14.515   2.3142   14.780   2.8035   13.947   4.0996   38.325   3.6576   37.081   5.5280 1.244125 6.628464 
1 1 1   17   12   15 o   98.056   2.6031   95.790   4.9187   93.074   6.1393  100.658   8.2194   96.221   3.1902   99.891   4.1142 -3.669617 5.206151 
1 1 1   17   12   16 o   74.368   2.2940   55.345   3.3979   52.664   4.5624   58.682   5.0917   72.369   3.1522   76.367   3.3337 -3.998062 4.587972 
1 1 1   17   12   17 o  139.379   2.7336  197.242   7.4775  189.044   11.627  203.024   9.7647  136.766   4.2506  141.992   3.4385 -5.225937 5.467262 
1 1 1   17   12   18 o   88.472   2.2816   78.692   4.0236   77.609   5.4543   79.985   5.9595   87.827   3.1052   89.117   3.3436 -1.290871 4.563114 
1 1 1   17   12   19 o  140.803   2.3779  199.110   6.6836  184.771   9.1507  215.507   9.7852  135.384   3.3795  146.223   3.3460 -10.83896 4.755733 
1 1 1   17   12   20 o  120.757   2.6553  147.439   6.3347  146.489   9.7296  148.138   8.3460  120.322   4.0431  121.192   3.4433 -0.8702545 5.310668 
1 1 1   17   12   21 o   29.972   3.2898   8.6889   1.8618   6.3123   2.3427   12.764   3.0675   24.472   4.9595   35.473   4.3238 -11.00093 6.579663 
1 1 1   17   12   22 o   81.415   2.2035   66.513   3.5783   62.651   4.8472   71.140   5.3046   78.838   3.0741   83.991   3.1578 -5.153229 4.407062 
1 1 1   17   12   23 o   33.573   3.4243   11.541   2.2734   11.230   3.4574   11.777   3.0173   33.120   5.2196   34.027   4.4338 -0.9071770 6.848517 
1 1 1   17   12   24 o   57.045   2.7937   32.803   3.1745   35.319   4.7577   30.784   4.2621   58.987   4.0328   55.103   3.8673 3.884087 5.587468 
1 1 1   17   12   25 o   70.958   2.6843   51.046   3.7941   51.514   5.6351   50.657   5.1314   71.212   3.9566   70.704   3.6288 0.5072327 5.368691 
1 1 1   17   12   26 o   59.168   2.7060   35.471   3.1946   38.968   4.6776   32.414   4.3735   61.902   3.7783   56.433   3.8749 5.469090 5.412027 
1 1 1   17   12   27 o   18.439   4.6467   3.0933   2.3297   4.7942   2.8397  -0.4089   4.0747   21.177   6.2691   15.702   6.8604 5.474646 9.293332 
1 1 1   17   12   28 o   53.709   4.8283   27.788   3.9305   26.301   4.2861   35.648   9.8554   50.650   4.2311   56.769   8.6803 -6.119022 9.656644 
1 1 1   17   12   29 o   44.066   3.7335   20.791   3.1634   23.004   4.1067   17.562   4.9606   47.315   4.3398   40.818   6.0764 6.496387 7.467073 
1 1 1   17   12   30 o   32.918   4.8562   11.929   3.0610   12.922   4.7538   11.225   4.0007   33.938   7.2197   31.897   6.4966 2.040503 9.712386 
1 1 1   17   12   31 o   35.156   4.5765   13.471   3.1426   11.848   4.3785   15.195   4.5133   32.520   6.9369   37.792   5.9713 -5.271736 9.152933 
1 1 1   17   12   32 o   26.351   5.3016   7.8731   2.8557   8.5370   4.7008   7.4848   3.5952   27.045   8.0781   25.657   6.8682 1.388300 10.60314 
1 1 1   17   12   33 o   26.277   5.4497   8.1357   2.9533   8.4811   3.5462   7.3540   5.3351   27.319   6.5627   25.236   8.7022 2.083103 10.89940 
1 1 1   17   12   34 o   26.087   5.2751   8.3532   2.9334   9.6708   3.5647   5.5893   5.1628   29.287   6.2677   22.887   8.4866 6.400373 10.55020 
1 1 1   17   12   35 o   45.232   4.9945   25.911   3.7913   30.516   4.6482   16.757   6.5530   53.920   4.3103   36.543   9.0111 17.37727 9.988918 
1 1 1   17   12   36 o   19.137   4.8675   3.7705   2.6116   5.6983   3.1488  -0.4785   4.6748   22.237   6.6053   16.037   7.1514 6.199772 9.735078 
1 1 1   17   12   37 o   48.200   4.0351   23.616   3.6980   19.457   4.4617   32.742   6.6096   42.286   5.2757   54.114   6.1071 -11.82793 8.070295 
1 1 1   17   12   38 o   40.376   4.6855   18.609   3.4688   17.962   4.2391   19.919   6.0348   40.498   5.2337   40.254   7.7733 0.2437859 9.371039 
1 1 1   17   12   39 o   9.7864   4.7331  -3.9586   2.8365  -3.9586   2.8365  ?   ?    9.7864   4.7331  ?   ?       ?      ? 
1 1 1   17   12   40 o   14.364   4.4972  -0.7875   2.4563  -2.4475   3.0087   2.5297   4.2533   11.100   5.2206   17.628   7.3242 -6.528160 8.994325 
1 1 1   17   12   41 o   21.509   5.2790   6.0829   2.8718   7.2079   3.3670   3.0796   5.5014   24.022   6.7374   18.996   8.1289 5.026367 10.55800 
1 1 1   17   12   42 o   24.031   5.4935   7.8125   2.9752   7.2586   3.8916   8.5916   4.6155   23.314   7.4239   24.748   8.0993 -1.434153 10.98695 
1 1 1   17   12   43 o   34.228   9.7952   18.593   7.0476   18.593   7.0476  ?   ?    34.228   9.7952  ?   ?       ?      ? 
1 1 1   17   12   44 o   28.921   4.8369   12.830   2.9645   15.612   3.5292   6.1627   5.4633   37.069   4.7604   20.774   8.4214 16.29499 9.673740 
1 1 1   17   13    0 o  118.803   2.3458  141.686   7.8687  141.686   7.8687  141.686   7.8687  118.803   3.3174  118.803   3.3174 -0.000000 0.000000 
1 1 1   17   13    1 o  122.243   2.3255  149.861   5.6851  152.487   8.0922  147.302   7.9887  123.300   3.2815  121.185   3.2961 2.115868 4.651068 
1 1 1   17   13    2 o  121.908   2.8672  149.398   6.9858  143.819   9.9203  154.886   9.8390  119.636   4.1460  124.180   3.9616 -4.543907 5.734431 
1 1 1   17   13    3 o   53.403   3.4551   27.962   3.1437   30.160   6.5529   27.305   3.5830   54.639   5.9965   52.167   3.4342 2.472866 6.910245 
1 1 1   17   13    4 o  102.497   2.6013  106.799   5.1776  111.535   6.6604   99.567   8.2310  105.458   3.1579   99.537   4.1346 5.921135 5.202628 
1 1 1   17   13    5 o  115.045   2.5622  132.223   5.7636  129.865   7.3790  135.914   9.2303  113.780   3.2427  116.309   3.9680 -2.529167 5.124444 
1 1 1   17   13    6 o  106.841   2.6043  115.263   5.3979  117.315   6.8802  111.977   8.7054  108.142   3.1811  105.540   4.1242 2.601830 5.208511 
1 1 1   17   13    7 f  150.309   2.8022  229.718   8.1704  238.724   10.477  215.743   13.052  154.215   3.3969  146.404   4.4575 7.810196 5.604306 
1 1 1   17   13    8 o   57.330   2.4306   32.914   2.7797   31.843   3.7733   34.186   4.1106   56.319   3.3499   58.342   3.5228 -2.022629 4.861292 
1 1 1   17   13    9 o  119.253   2.5338  142.531   5.9598  145.049   9.2646  140.754   7.7841  120.104   3.8569  118.402   3.2872 1.702530 5.067649 
1 1 1   17   13   10 o  146.393   2.6871  213.973   7.7704  225.059   12.095  206.183   10.140  149.544   4.0441  143.241   3.5394 6.302582 5.374158 
1 1 1   17   13   11 o   73.752   2.4667   54.737   3.6115   54.041   5.4301   55.289   4.8361   73.308   3.7036   74.196   3.2590 -0.8882370 4.933331 
1 1 1   17   13   12 o   41.282   3.4135   17.341   2.7006   17.674   3.3866   16.761   4.4754   41.891   4.0421   40.673   5.5017 1.218494 6.826989 
1 1 1   17   13   13 o  116.690   2.3200  136.850   5.4097  136.525   7.4907  137.204   7.8209  116.557   3.2133  116.822   3.3473 -0.2651978 4.640069 
1 1 1   17   13   14 o   42.407   3.3647   19.293   2.5264   20.834   3.0230   15.722   4.6005   45.514   3.3209   39.301   5.8529 6.212784 6.729459 
1 1 1   17   13   15 o  136.655   2.7480  187.817   7.2653  186.336   9.1633  190.324   11.922  136.074   3.3670  137.235   4.3438 -1.161057 5.495906 
1 1 1   17   13   16 o  118.814   2.3125  142.086   5.4840  142.556   7.5286  141.555   8.0045  119.047   3.1620  118.580   3.3751 0.4669952 4.624919 
1 1 1   17   13   17 o   86.292   2.5650   73.722   4.3779   84.362   6.8413   66.342   5.6972   91.447   3.7406   81.137   3.5108 10.31044 5.130087 
1 1 1   17   13   18 o   26.310   3.5809   7.7283   1.7437   9.1198   2.2034   5.3968   2.8523   30.058   3.6653   22.562   6.1528 7.495832 7.161770 
1 1 1   17   13   19 o   15.340   3.7601   1.2699   1.4529  -0.1041   1.7646   4.1619   2.5601   10.678   4.5878   20.003   5.9588 -9.325361 7.520267 
1 1 1   17   13   20 o  167.213   2.8431  281.245   9.3880  293.756   14.607  272.440   12.254  170.223   4.2906  164.203   3.7313 6.019882 5.686152 
1 1 1   17   13   21 f   70.824   2.2863   50.662   3.2245   51.348   4.3791   49.849   4.7656   71.380   3.0675   70.269   3.3909 1.110138 4.572505 
1 1 1   17   13   22 o   26.232   3.6522   7.1705   1.8036   6.8419   2.2847   7.7139   2.9380   25.539   4.6446   26.926   5.6375 -1.387182 7.304403 
1 1 1   17   13   23 o   84.588   2.6302   72.826   4.3846   70.084   6.7313   74.847   5.7788   83.101   4.0501   86.076   3.3568 -2.975296 5.260352 
1 1 1   17   13   24 o   50.286   2.8957   25.771   2.8997   24.779   4.2522   26.633   3.9646   49.336   4.3094   51.236   3.8690 -1.900043 5.791390 
1 1 1   17   13   25 o   15.077   4.0087   1.2032   1.8466   3.4215   2.5056  -1.4340   2.7320   18.355   5.9676   11.798   5.3542 6.556892 8.017466 
1 1 1   17   13   26 o   82.743   2.9541   69.821   4.8671   68.752   6.5605   71.130   7.2584   82.114   3.9947   83.372   4.3530 -1.257721 5.908197 
1 1 1   17   13   27 o   63.755   3.1055   41.341   3.9316   38.831   5.2012   44.687   6.0054   61.578   4.2233   65.933   4.5542 -4.354462 6.211015 
1 1 1   17   13   28 o   16.806   4.3693   2.3749   2.0609   3.8274   2.5236  -0.5333   3.5709   19.074   5.9645   14.538   6.3864 4.536220 8.738512 
1 1 1   17   13   29 o   71.485   2.7452   52.321   3.9058   45.761   5.4305   59.351   5.6216   66.762   4.0671   76.208   3.6883 -9.446289 5.490425 
1 1 1   17   13   30 o   23.760   5.1430   6.2459   2.6785   6.8162   3.7756   5.6681   3.8006   24.705   7.2020   22.815   7.3438 1.889362 10.28598 
1 1 1   17   13   31 o   30.091   4.5692   10.150   2.7192   7.8748   3.9589   12.183   3.7414   26.273   7.2851   33.908   5.5170 -7.634890 9.138377 
1 1 1   17   13   32 o   35.204   5.4598   15.645   3.4986   10.814   6.5831   17.546   4.1302   29.649   9.6729   40.759   5.0667 -11.10933 10.91954 
1 1 1   17   13   33 o   33.406   4.3593   12.493   2.8108   15.002   3.9142   9.8214   4.0389   37.585   5.2072   29.227   6.9928 8.357567 8.718644 
1 1 1   17   13   34 o   51.366   3.4317   28.662   3.4251   32.778   4.5929   23.505   5.1410   56.047   4.0973   46.685   5.5061 9.362675 6.863350 
1 1 1   17   13   35 o   18.153   4.6834   3.1601   2.4904   5.1924   2.8942  -2.6380   4.8885   21.388   6.3282   14.918   6.9059 6.470246 9.366855 
1 1 1   17   13   36 o   18.780   5.1256   2.8647   2.4098   2.1503   2.7684   5.0991   4.8958   15.853   6.1301   21.708   8.2165 -5.854565 10.25124 
1 1 1   17   13   37 o   14.121   4.4821  -1.8216   2.5749  -3.9104   3.2070   1.9670   4.3192   10.724   5.1516   17.519   7.3361 -6.794805 8.964196 
1 1 1   17   13   38 o   25.540   5.9642   8.3169   3.5483   7.1122   4.8445   9.7111   5.2117   23.830   8.2852   27.251   8.5814 -3.420452 11.92834 
1 1 1   17   13   39 o   17.732   7.3590   2.4173   4.2864   2.4173   4.2864  ?   ?    17.732   7.3590  ?   ?       ?      ? 
1 1 1   17   13   40 o   14.629   4.6908  -0.6604   2.9949   0.4862   4.0495  -2.0445   4.4494   15.285   6.7512   13.972   6.5143 1.312391 9.381611 
1 1 1   17   13   41 o   11.978   4.0387  -3.3742   2.6574  -3.3807   3.6870  -3.3672   3.8336   11.837   5.6468   12.119   5.7755 -0.2812910 8.077339 
1 1 1   17   13   42 o   16.757   5.3330   1.3910   3.3929  -1.4322   7.5696   2.1008   3.7955   17.329   8.1908   16.185   6.8318 1.143410 10.66599 
1 1 1   17   13   43 o   25.521   10.338   11.674   8.2241   11.674   8.2241  ?   ?    25.521   10.338  ?   ?       ?      ? 
1 1 1   17   14    0 o   93.098   2.2678   87.117   5.9561   87.117   5.9561   87.117   5.9561   93.098   3.2072   93.098   3.2072 -0.000000 0.000000 
1 1 1   17   14    1 o   28.324   3.4037   8.2133   1.8842   8.5698   2.6422   7.8445   2.6877   29.182   4.5272   27.466   5.0839 1.715616 6.807452 
1 1 1   17   14    2 o  142.401   2.9936  203.919   8.5244  208.661   12.091  199.231   12.020  144.054   4.1966  140.748   4.2701 3.306564 5.987128 
1 1 1   17   14    3 o  156.245   4.3268  246.683   13.511  257.791   19.552  236.533   18.691  159.604   6.1252  152.885   6.1127 6.718460 8.653525 
1 1 1   17   14    4 o   31.247   4.3036   10.191   2.6206   8.7250   3.8241   11.489   3.5983   28.757   6.7562   33.738   5.3327 -4.981276 8.607259 
1 1 1   17   14    5 o  137.332   2.6668  187.837   7.1930  181.031   9.2564  198.212   11.429  134.275   3.4468  140.390   4.0703 -6.115143 5.333648 
1 1 1   17   14    6 o   79.340   2.8329   63.309   4.4941   61.336   6.3300   65.315   6.3814   78.088   4.0531   80.592   3.9591 -2.503700 5.665897 
1 1 1   17   14    7 o   41.174   2.9220   16.728   2.3480   22.745   3.5807   12.189   3.1100   47.565   3.7640   34.783   4.4705 12.78239 5.844061 
1 1 1   17   14    8 o   31.287   3.2846   9.7925   2.0460   11.170   3.0396   8.6517   2.7666   33.287   4.5659   29.287   4.7232 3.999142 6.569264 
1 1 1   17   14    9 o   74.364   2.5271   55.474   3.7341   56.527   5.6332   54.649   4.9872   74.972   3.7568   73.756   3.3808 1.216385 5.054100 
1 1 1   17   14   10 o   87.414   2.4625   76.048   4.2662   82.224   6.5793   71.567   5.6040   90.426   3.6379   84.402   3.3198 6.024078 4.925017 
1 1 1   17   14   11 o   20.944   3.8220   4.7305   1.6372   5.7468   2.1634   3.3683   2.5047   23.434   4.7815   18.455   5.9639 4.978670 7.644013 
1 1 1   17   14   12 f   47.662   2.8740   22.821   2.7180   23.528   4.1373   22.284   3.6051   48.288   4.2840   47.036   3.8323 1.251789 5.747930 
1 1 1   17   14   13 o  163.829   2.8352  269.113   9.0318  264.078   11.451  277.403   14.692  161.967   3.5350  165.690   4.4336 -3.723114 5.670349 
1 1 1   17   14   14 f   29.625   3.9012   9.0516   2.0328   8.9958   2.3941   9.1960   3.8480   29.858   4.0093   29.392   6.6935 0.4653187 7.802401 
1 1 1   17   14   15 o   56.183   2.4213   31.594   2.7025   30.235   3.5885   33.373   4.1078   54.813   3.2734   57.554   3.5687 -2.740402 4.842605 
1 1 1   17   14   16 o   52.809   2.4370   27.299   2.5254   24.224   3.2142   32.261   4.0824   49.052   3.2763   56.567   3.6085 -7.514610 4.873930 
1 1 1   17   14   17 o   17.021   4.2285   2.5276   1.8488   1.1913   2.6882   3.7271   2.5468   14.922   5.9656   19.120   5.9943 -4.198031 8.457010 
1 1 1   17   14   18 o   49.201   2.4966   24.027   2.4204   22.261   3.1206   26.694   3.8343   46.994   3.3202   51.408   3.7293 -4.413494 4.993185 
1 1 1   17   14   19 o   32.049   3.4439   10.433   2.2015   11.545   3.1818   9.4121   3.0492   33.701   4.7208   30.397   5.0156 3.303602 6.887802 
1 1 1   17   14   20 o   99.603   2.2887  100.209   4.5439  102.080   6.2116   98.054   6.6643  100.644   3.0859   98.563   3.3807 2.080704 4.577351 
1 1 1   17   14   21 o   57.112   2.4738   33.294   2.7892   35.583   3.7426   30.434   4.1830   59.398   3.1504   54.825   3.8149 4.573303 4.947546 
1 1 1   17   14   22 o   52.134   2.1808   26.611   2.1953   24.552   2.7233   30.430   3.7097   49.383   2.7573   54.885   3.3795 -5.501522 4.361641 
1 1 1   17   14   23 o   57.315   2.7421   32.962   3.1260   37.804   4.6987   29.117   4.1872   61.057   3.8477   53.573   3.9079 7.484119 5.484242 
1 1 1   17   14   24 o  100.874   2.6679  103.784   5.3197   99.802   8.0754  106.837   7.0706   99.030   4.0773  102.717   3.4418 -3.687309 5.335708 
1 1 1   17   14   25 o   35.936   3.6457   14.298   2.3617   8.4560   3.4153   19.652   3.2693   27.908   6.2721   43.963   3.7183 -16.05497 7.291404 
1 1 1   17   14   26 o   84.990   3.0485   74.677   5.1155   79.731   6.8686   68.381   7.6656   88.438   3.8833   81.542   4.7004 6.896286 6.097024 
1 1 1   17   14   27 o   41.369   6.2023   18.393   3.3537   18.130   3.5608   20.460   9.9792   42.049   4.2341   40.688   11.660 1.361370 12.40460 
1 1 1   17   14   28 o   24.179   4.8369   6.1175   2.4601   4.4025   3.1956   8.6128   3.8546   20.523   6.7393   27.836   6.9400 -7.313169 9.673809 
1 1 1   17   14   29 o   56.870   3.8138   35.496   3.8838   30.019   6.9682   37.965   4.6778   52.881   6.5886   60.859   3.8431 -7.978794 7.627543 
1 1 1   17   14   30 o   30.044   5.2489   10.099   3.1235   11.961   4.7722   8.7039   4.1314   32.415   7.5035   27.674   7.3419 4.740854 10.49789 
1 1 1   17   14   31 o   37.655   3.7990   15.031   2.8276   15.009   3.7307   15.060   4.3344   37.790   4.9361   37.520   5.7761 0.2700348 7.597926 
1 1 1   17   14   32 o   26.298   5.6884   5.1986   2.8297   14.984   6.5585   2.9605   3.1366   34.802   9.2585   17.794   6.6116 17.00794 11.37683 
1 1 1   17   14   33 o   71.595   2.8027   53.178   3.9984   53.036   5.9043   53.298   5.4340   71.393   4.1351   71.796   3.7843 -0.4034271 5.605341 
1 1 1   17   14   34 o   35.429   4.0792   13.663   2.8899   13.962   4.1284   13.376   4.0468   35.811   5.7643   35.047   5.7735 0.7639656 8.158405 
1 1 1   17   14   35 o   40.000   3.9097   17.335   3.1250   16.728   4.3105   18.008   4.5369   39.287   5.4860   40.713   5.5719 -1.426125 7.819319 
1 1 1   17   14   36 o   25.318   5.1454   7.9288   2.7901   9.0448   3.5712   6.1804   4.4701   27.808   6.5263   22.829   7.9565 4.978891 10.29071 
1 1 1   17   14   37 o   59.365   3.7587   37.749   4.3269   35.034   5.4173   42.532   7.1910   57.017   4.7506   61.713   5.8262 -4.695442 7.517464 
1 1 1   17   14   38 o   44.245   5.8420   21.939   5.1696   21.939   5.1696  ?   ?    44.245   5.8420  ?   ?       ?      ? 
1 1 1   17   14   39 o   14.299   4.6400  -1.3882   2.9847  -2.0606   3.9676  -0.5116   4.5303   13.294   6.1800   15.304   6.9228 -2.009680 9.279988 
1 1 1   17   14   40 o   26.661   5.6572   9.8091   3.3673   11.580   4.4793   7.5073   5.1063   29.874   7.5013   23.447   8.4704 6.427593 11.31446 
1 1 1   17   14   41 o   19.328   5.1121   3.1864   3.2558  -3.3321   4.8877   8.3855   4.3651   13.769   6.5430   24.886   7.8563 -11.11714 10.22413 
1 1 1   17   14   42 o   38.314   7.7651   0.0000   0.0000  ?   ?    19.635   5.7426  ?   ?    38.314   7.7651      ?      ? 
1 1 1   17   14   43 f   15.945   6.8993   1.7389   4.0439   1.7389   4.0439  ?   ?    15.945   6.8993  ?   ?       ?      ? 
1 1 1   17   15    0 o   16.598   5.5688   4.0945   2.9505   4.0945   2.9505   4.0945   2.9505   16.598   7.8755   16.598   7.8755 -0.000000 0.000000 
1 1 1   17   15    1 o  101.212   2.8043  103.036   5.6732   98.560   7.9943  107.576   8.0521   98.988   4.0380  103.437   3.8923 -4.449455 5.608537 
1 1 1   17   15    2 o   65.079   2.7664   43.841   3.4543   47.938   4.4383   37.545   5.5012   69.108   3.2111   61.049   4.5056 8.058563 5.532763 
1 1 1   17   15    3 o  142.599   3.6426  207.647   9.8123  212.672   12.124  198.106   16.706  145.366   4.1702  139.831   5.9736 5.535141 7.285239 
1 1 1   17   15    4 o  103.575   3.5199  106.802   6.9335  113.037   11.949  103.638   8.5132  105.684   5.6533  101.466   4.1951 4.217636 7.039812 
1 1 1   17   15    5 o   57.485   2.6474   33.057   3.0170   34.445   4.6206   32.026   3.9834   58.514   3.9482   56.457   3.5278 2.057629 5.294730 
1 1 1   17   15    6 o  137.714   2.6682  192.477   7.2030  181.165   11.181  200.503   9.4178  134.139   4.1676  141.290   3.3328 -7.150955 5.336322 
1 1 1   17   15    7 o   81.471   2.4990   66.768   4.0358   66.282   6.1166   67.143   5.3708   81.181   3.7673   81.762   3.2844 -0.5819244 4.997973 
1 1 1   17   15    8 o   62.693   2.5922   39.681   3.2164   38.394   4.8714   40.675   4.2825   61.761   3.9437   63.626   3.3654 -1.864407 5.184482 
1 1 1   17   15    9 o  103.088   2.5531  106.655   5.2100  108.499   7.9888  105.290   6.8727  103.821   3.8474  102.354   3.3573 1.467056 5.106271 
1 1 1   17   15   10 o   69.798   2.3128   49.048   3.2224   50.698   4.4711   47.265   4.6484   71.034   3.1472   68.561   3.3900 2.473076 4.625672 
1 1 1   17   15   11 o   30.456   3.0830   9.4560   1.8429   9.8915   2.4196   8.8541   2.8441   31.331   3.8613   29.581   4.8074 1.750275 6.166087 
1 1 1   17   15   12 o   51.970   2.9481   27.868   2.8580   29.052   3.5073   25.530   4.9303   53.744   3.2630   50.197   4.9110 3.546936 5.896179 
1 1 1   17   15   13 o   33.654   3.6081   11.597   2.1438   11.500   2.5463   11.833   3.9728   33.774   3.7697   33.534   6.1532 0.2399635 7.216111 
1 1 1   17   15   14 o   14.660   3.9962   1.5572   1.4726   1.7923   1.6605   0.6913   3.1867   13.999   4.8522   15.321   6.3510 -1.321834 7.992440 
1 1 1   17   15   15 o  117.197   2.3105  138.048   5.4093  133.488   7.4339  143.180   7.8860  115.153   3.2278  119.241   3.3068 -4.087669 4.620978 
1 1 1   17   15   16 o  101.106   2.3280  103.164   4.6928  105.288   6.4271  100.739   6.8680  102.256   3.1426   99.956   3.4355 2.300468 4.656050 
1 1 1   17   15   17 o   39.004   3.2709   15.446   2.5500   15.547   3.6766   15.352   3.5398   39.118   4.6994   38.891   4.5509 0.2269096 6.541783 
1 1 1   17   15   18 o   26.960   3.4563   7.5484   1.7464   7.5960   2.1852   7.4644   2.9058   27.400   3.9875   26.521   5.6465 0.8791809 6.912561 
1 1 1   17   15   19 o   41.135   3.0896   17.171   2.5310   17.320   3.7631   17.047   3.4202   41.270   4.5591   41.000   4.1710 0.2706451 6.179213 
1 1 1   17   15   20 o   43.419   2.4793   18.617   2.1227   16.585   2.7359   21.689   3.3644   40.528   3.3753   46.311   3.6324 -5.782906 4.958574 
1 1 1   17   15   21 o   19.536   3.6585   3.4848   1.4482   2.1068   1.7733   6.2440   2.5093   14.843   5.0204   24.228   5.3231 -9.384992 7.317057 
1 1 1   17   15   22 o   51.152   2.1318   24.788   2.0898   21.193   2.5489   32.160   3.6500   45.870   2.7784   56.433   3.2339 -10.56352 4.263539 
1 1 1   17   15   23 o   41.732   3.2342   17.771   2.6820   20.577   3.8781   15.199   3.7132   44.934   4.3153   38.530   4.8186 6.404560 6.468450 
1 1 1   17   15   24 f   83.072   2.6892   69.917   4.4400   72.631   6.7146   67.808   5.9187   84.434   3.9762   81.711   3.6218 2.723389 5.378427 
1 1 1   17   15   25 o   25.142   4.4920   5.9482   2.3738   2.7623   2.9803   11.477   3.9260   17.667   6.4624   32.617   6.2411 -14.94934 8.984039 
1 1 1   17   15   26 o   54.216   5.6807   31.737   4.2038   31.486   4.5620   33.150   10.824   55.461   4.1128   52.971   10.591 2.489449 11.36148 
1 1 1   17   15   27 o   19.385   4.7360   3.7491   2.1917   4.0108   2.7399   3.2844   3.6519   19.555   6.2295   19.215   7.1352 0.3395233 9.471922 
1 1 1   17   15   28 o   46.330   3.7519   22.473   3.2957   22.447   5.6157   22.487   4.0704   45.972   6.1077   46.688   4.3591 -0.7154198 7.503721 
1 1 1   17   15   29 o   18.861   5.1544   2.6745   2.7616   4.1960   4.2406   1.5540   3.6390   20.923   7.7032   16.798   6.8507 4.125593 10.30878 
1 1 1   17   15   30 o   30.153   4.8212   10.375   2.8031   9.5688   4.4183   10.918   3.6264   28.793   7.5714   31.513   5.9706 -2.719429 9.642321 
1 1 1   17   15   31 o   37.812   3.6964   15.168   2.7937   14.733   3.9727   15.594   3.9295   37.230   5.3353   38.394   5.1174 -1.164143 7.392783 
1 1 1   17   15   32 o   33.904   5.6382   14.490   3.3272   10.925   7.2680   15.436   3.7423   29.553   10.160   38.255   4.8913 -8.701792 11.27632 
1 1 1   17   15   33 o   23.555   5.5683   6.7525   3.0197   2.4691   6.8779   7.7753   3.3610   21.092   9.0597   26.019   6.4764 -4.926489 11.13654 
1 1 1   17   15   34 o   39.742   3.8994   17.179   3.0755   15.365   4.4352   18.859   4.2685   37.483   5.9163   42.001   5.0814 -4.518002 7.798892 
1 1 1   17   15   35 o   20.343   5.5755   1.8485   2.9486   9.2107   6.1246  -0.3727   3.3641   26.853   9.3176   13.833   6.1260 13.01970 11.15107 
1 1 1   17   15   36 o   12.079   5.5393   0.0000   0.0000  ?   ?   -1.5394   3.0568  ?   ?    12.079   5.5393      ?      ? 
1 1 1   17   15   37 o   15.720   6.9783  -0.0000   4.4004  -0.0000   4.4004  ?   ?    15.720   6.9783  ?   ?       ?      ? 
1 1 1   17   15   38 o   13.791   6.0063   0.2709   3.1028   0.2709   3.1028  ?   ?    13.791   6.0063  ?   ?       ?      ? 
1 1 1   17   15   39 o   29.730   5.7673   11.936   3.5851   9.9468   5.1644   13.786   4.9807   26.827   8.5532   32.632   7.7388 -5.805630 11.53457 
1 1 1   17   15   40 o   14.339   4.5343  -0.1204   2.6510  -0.2821   4.0576  -0.0000   3.5018   14.651   6.5937   14.026   6.2259 0.6248550 9.068547 
1 1 1   17   15   41 o   14.103   4.5466  -0.4764   2.7416  -0.7566   3.4549   0.0000   4.5055   13.051   5.9488   15.156   6.8773 -2.104596 9.093149 
1 1 1   17   15   42 o   21.648   6.2414   6.2211   3.8776   6.3789   8.6403   6.1813   4.3391   21.900   9.7454   21.397   7.8004 0.5029621 12.48275 
1 1 1   17   16    0 o   8.7456   4.1525  -0.8806   2.7992  -0.8806   2.7992  -0.8806   2.7992   8.7456   5.8726   8.7456   5.8726 -0.000000 0.000000 
1 1 1   17   16    1 o   92.779   2.8166   86.584   5.2176   79.867   7.2873   93.649   7.4738   89.073   4.0906   96.485   3.8730 -7.412422 5.633261 
1 1 1   17   16    2 o  116.767   3.2241  137.077   6.6547  138.335   12.912  136.622   7.7656  116.906   5.5222  116.628   3.3292 0.2785263 6.448128 
1 1 1   17   16    3 f   40.565   4.5287   0.0000   0.0000  ?   ?    16.592   3.6742  ?   ?    40.565   4.5287      ?      ? 
1 1 1   17   16    4 o  104.878   3.9387   0.0000   0.0000  ?   ?   110.694   8.2616  ?   ?   104.878   3.9387      ?      ? 
1 1 1   17   16    5 o   48.326   3.2303   23.358   2.9464   24.166   5.1312   22.961   3.5988   48.877   5.2491   47.775   3.7664 1.101681 6.460573 
1 1 1   17   16    6 o  103.090   2.5388  106.629   5.1638  108.354   8.0153  105.404   6.7517  103.757   3.8625  102.424   3.2960 1.332253 5.077648 
1 1 1   17   16    7 o   73.456   2.5331   53.681   3.6910   58.814   5.6756   49.919   4.8588   76.450   3.7120   70.462   3.4478 5.987762 5.066173 
1 1 1   17   16    8 o   37.097   2.8505   14.081   2.0818   16.132   2.8615   11.775   3.0343   40.042   3.5732   34.153   4.4423 5.888893 5.701023 
1 1 1   17   16    9 o  148.029   2.4501  220.486   7.2522  221.170   10.163  219.777   10.352  148.273   3.4270  147.785   3.5025 0.4875336 4.900210 
1 1 1   17   16   10 o  128.465   2.3819  165.849   6.1158  158.294   8.4956  173.976   8.8111  125.427   3.3867  131.502   3.3502 -6.074860 4.763740 
1 1 1   17   16   11 o   93.744   2.2610   88.300   4.2367   84.352   5.8961   92.515   6.0918   91.576   3.2193   95.912   3.1757 -4.336380 4.522052 
1 1 1   17   16   12 o  105.777   2.6688  113.886   5.4402  117.019   6.8874  108.690   8.8709  107.854   3.1929  103.701   4.2772 4.153198 5.337506 
1 1 1   17   16   13 f  106.226   2.6181  113.640   5.3736  113.221   6.7713  114.351   8.8315  106.076   3.1917  106.376   4.1511 -0.3005142 5.236278 
1 1 1   17   16   14 o  107.911   2.6353  117.219   5.4611  116.456   6.8202  118.581   9.1165  107.559   3.1705  108.263   4.2103 -0.7048950 5.270540 
1 1 1   17   16   15 o   54.599   2.5313   30.448   2.7079   32.188   3.5553   28.045   4.1791   56.536   3.1443   52.663   3.9678 3.872959 5.062598 
1 1 1   17   16   16 o   29.297   3.2990   8.9395   1.8137   9.2102   2.2997   8.4941   2.9499   30.190   3.8086   28.404   5.3878 1.785597 6.598057 
1 1 1   17   16   17 o   49.849   2.9106   25.043   2.8918   26.570   4.3123   23.794   3.8982   51.209   4.2105   48.488   4.0197 2.721134 5.821198 
1 1 1   17   16   18 o   66.889   2.7088   45.428   3.6003   43.789   5.3488   46.786   4.8682   65.731   4.0687   68.046   3.5772 -2.315346 5.417612 
1 1 1   17   16   19 o   68.422   2.2919   46.197   3.0941   41.177   3.9954   53.718   4.8907   63.903   3.1262   72.942   3.3525 -9.039619 4.583859 
1 1 1   17   16   20 o   58.499   2.1902   33.492   2.4791   30.764   3.0832   38.480   4.1698   55.276   2.7889   61.722   3.3778 -6.446201 4.380364 
1 1 1   17   16   21 o   31.174   3.1020   10.547   1.6890   11.387   2.0455   8.7468   2.9941   33.599   3.0439   28.749   5.4060 4.849897 6.204059 
1 1 1   17   16   22 o   14.578   3.7082   1.7601   1.1325   1.7282   1.2447   1.9136   2.7300   13.150   4.1997   16.005   6.1128 -2.855042 7.416422 
1 1 1   17   16   23 o   49.093   2.9265   24.639   2.8552   24.025   4.2526   25.143   3.8528   48.476   4.3864   49.710   3.8752 -1.234627 5.852985 
1 1 1   17   16   24 o   28.993   4.8124   9.0081   2.6398   8.5469   3.2533   9.8970   4.5168   28.128   5.9645   29.859   7.5540 -1.730946 9.624828 
1 1 1   17   16   25 o   26.637   4.4900   6.0819   2.3909   2.8153   2.8518   13.811   4.3866   17.549   6.3310   35.724   6.3685 -18.17495 8.979918 
1 1 1   17   16   26 o   17.529   4.5696   2.0443   2.1317   0.5225   2.6732   4.7019   3.5326   13.785   5.7720   21.272   7.0858 -7.486508 9.139171 
1 1 1   17   16   27 o   12.316   4.0583  -2.2038   2.2253  -3.5262   4.2006  -1.6879   2.6237   13.426   6.2850   11.206   5.1360 2.220754 8.116585 
1 1 1   17   16   28 o   35.577   5.0704   0.0000   0.0000  ?   ?    13.208   3.6078  ?   ?    35.577   5.0704      ?      ? 
1 1 1   17   16   29 o   24.930   7.3643   0.0000   0.0000  ?   ?    7.0269   3.9224  ?   ?    24.930   7.3643      ?      ? 
1 1 1   17   16   30 o   24.609   5.0976   7.3875   2.7751   3.6634   5.0680   8.9823   3.3165   20.790   8.2296   28.427   6.0178 -7.637432 10.19515 
1 1 1   17   16   31 o   50.313   4.9941   28.268   4.1726   28.502   8.3078   28.189   4.8253   48.798   8.8371   51.827   4.6552 -3.029327 9.988290 
1 1 1   17   16   32 o   72.487   3.6731   51.722   4.5409   64.698   9.6850   48.066   5.1410   76.811   6.3044   68.162   3.7712 8.648979 7.346240 
1 1 1   17   16   33 o   20.910   5.7908   3.7105   3.0017   5.8849   6.5194   3.1255   3.3815   23.676   9.3460   18.144   6.8399 5.532574 11.58159 
1 1 1   17   16   34 o   18.214   5.4487   1.7643   2.9424   2.8630   6.2241   1.4480   3.3391   20.626   8.7296   15.803   6.5228 4.823782 10.89737 
1 1 1   17   16   35 o   16.941   4.6442   2.5758   2.2460   2.7780   3.0612   2.3400   3.3055   17.111   6.4910   16.771   6.6440 0.3395271 9.288479 
1 1 1   17   16   36 o   51.263   3.4658   28.351   3.5466   26.277   4.8578   30.718   5.1898   49.237   4.9331   53.289   4.8695 -4.051830 6.931592 
1 1 1   17   16   37 o   18.890   5.0924   3.6344   2.9805   5.7937   3.2418  -8.1649   7.5780   22.042   6.7336   15.739   7.6412 6.302828 10.18479 
1 1 1   17   16   38 o   16.746   4.6889   0.7497   2.7049   5.8060   3.9646  -3.6534   3.6997   21.708   7.5001   11.784   5.6296 9.924713 9.377874 
1 1 1   17   16   39 o   15.909   4.7713   1.5042   2.6878   0.2190   3.9241   2.6401   3.6892   14.815   6.5816   17.002   6.9098 -2.186865 9.542698 
1 1 1   17   16   40 o   13.972   4.2944  -0.4152   2.4348  -3.7640   3.5161   2.6703   3.3750   11.229   5.3943   16.715   6.6836 -5.485518 8.588839 
1 1 1   17   16   41 o   50.123   6.1865   32.543   5.4737   43.028   10.490   28.620   6.4164   52.205   10.416   48.042   6.6779 4.162712 12.37306 
1 1 1   17   16   42 o   16.718   5.4068   1.3243   2.9091   1.0053   8.6845   1.3647   3.0874   18.954   8.9017   14.481   6.1395 4.472666 10.81364 
1 1 1   17   17    0 o  104.156   2.7946  109.325   8.2069  109.325   8.2069  109.325   8.2069  104.156   3.9521  104.156   3.9521 -0.000000 0.000000 
1 1 1   17   17    1 o   73.860   2.7528   54.899   4.0652   53.066   5.6907   56.809   5.8093   72.599   3.9193   75.122   3.8666 -2.522972 5.505538 
1 1 1   17   17    2 o   87.675   2.5251   76.781   4.3604   80.286   6.8514   74.394   5.6530   89.307   3.8359   86.043   3.2850 3.263977 5.050240 
1 1 1   17   17    3 o   75.558   3.1227   56.081   4.2461   61.106   8.1527   54.211   4.9740   77.681   5.2475   73.435   3.3866 4.245796 6.245471 
1 1 1   17   17    4 o  119.785   4.0426   0.0000   0.0000  ?   ?   144.589   9.6849  ?   ?   119.785   4.0426      ?      ? 
1 1 1   17   17    5 o   84.642   3.5609   74.497   4.9986   68.952   10.403   76.162   5.6997   82.240   6.3245   87.044   3.2741 -4.803726 7.121732 
1 1 1   17   17    6 o   87.540   2.5965   78.091   4.4593   71.716   6.8484   82.784   5.8757   84.335   4.0602   90.745   3.2374 -6.410675 5.192942 
1 1 1   17   17    7 o  108.834   2.5682  119.473   5.4884  118.180   8.5959  120.363   7.1311  108.263   3.9699  109.405   3.2591 -1.142067 5.136310 
1 1 1   17   17    8 o   54.556   2.6804   29.843   2.9086   31.409   4.3900   28.618   3.8832   55.808   3.9331   53.303   3.6426 2.505085 5.360747 
1 1 1   17   17    9 o   68.987   2.6302   48.623   3.5662   43.660   5.4003   52.462   4.7490   65.763   4.1058   72.210   3.2883 -6.446587 5.260317 
1 1 1   17   17   10 o  203.518   3.0988  419.248   12.388  416.573   19.399  421.091   16.099  202.754   4.7839  204.283   3.9403 -1.529419 6.197698 
1 1 1   17   17   11 o   87.164   2.9151   77.133   5.0539   81.742   6.9368   71.919   7.3782   90.009   3.8534   84.320   4.3751 5.689209 5.830140 
1 1 1   17   17   12 o   47.929   3.0733   23.089   2.9084   22.291   3.7923   24.227   4.5321   46.970   4.0369   48.887   4.6352 -1.917244 6.146671 
1 1 1   17   17   13 o  190.377   3.0411  368.381   11.366  359.833   17.747  374.326   14.799  188.257   4.7135  192.497   3.8440 -4.240494 6.082215 
1 1 1   17   17   14 f   17.983   4.1178   3.2313   1.6873   3.3392   2.2756   3.0995   2.5148   18.108   5.6641   17.858   5.9785 0.2503147 8.235557 
1 1 1   17   17   15 o   71.490   2.8058   51.047   3.9859   45.774   5.2901   57.972   6.0623   67.280   3.9314   75.700   4.0041 -8.419426 5.611512 
1 1 1   17   17   16 o   78.121   2.5791   61.864   4.0149   57.701   5.7910   65.717   5.5712   75.541   3.8330   80.702   3.4517 -5.161057 5.158134 
1 1 1   17   17   17 o   19.202   4.7931   2.6106   2.2568   5.7553   3.9525   1.0893   2.7490   23.541   7.4803   14.864   5.9950 8.677113 9.586171 
1 1 1   17   17   18 o   56.703   3.7727   35.599   3.7169   27.141   6.8017   39.200   4.4381   51.135   6.6508   62.272   3.5635 -11.13706 7.545322 
1 1 1   17   17   19 o   26.548   3.6451   7.2581   1.8928   6.0630   2.5488   8.7276   2.8264   23.854   5.4581   29.242   4.8328 -5.387585 7.290177 
1 1 1   17   17   20 o   45.562   2.5427   21.104   2.2788   21.569   2.9848   20.454   3.5283   46.219   3.2290   44.904   3.9287 1.314266 5.085392 
1 1 1   17   17   21 o   65.139   2.2242   42.517   2.8776   40.194   3.8118   45.596   4.3877   63.111   3.0199   67.167   3.2663 -4.055840 4.448419 
1 1 1   17   17   22 o   26.814   2.9457   6.4660   1.4595   5.2197   1.7097   9.8154   2.8027   22.662   3.7721   30.967   4.5254 -8.304853 5.891342 
1 1 1   17   17   23 o   20.237   4.8392   3.4798   2.6593  -0.4736   3.8959   6.9287   3.6389   15.307   6.6978   25.167   6.9864 -9.860366 9.678329 
1 1 1   17   17   24 o   47.800   4.0682   23.652   3.8516   25.336   5.9451   22.434   5.0563   49.147   6.0483   46.454   5.4423 2.693436 8.136370 
1 1 1   17   17   25 o   17.219   4.7585   1.4650   2.5467   4.1045   3.6470  -1.0470   3.5578   20.414   7.1798   14.025   6.2468 6.388914 9.516937 
1 1 1   17   17   26 o   35.518   5.1969   14.097   3.5703   12.689   5.0667   15.486   5.0319   33.545   7.7093   37.492   6.9712 -3.947350 10.39379 
1 1 1   17   17   27 o   17.849   6.6484   0.0000   0.0000  ?   ?    2.8219   3.1755  ?   ?    17.849   6.6484      ?      ? 
1 1 1   17   17   28 o   25.773   8.0545   0.0000   0.0000  ?   ?    7.5369   4.6031  ?   ?    25.773   8.0545      ?      ? 
1 1 1   17   17   29 o   60.802   3.8823   39.941   4.4689   36.943   7.4560   41.621   5.5829   58.357   6.3883   63.247   4.4136 -4.890072 7.764621 
1 1 1   17   17   30 o   16.100   4.6865   1.0983   2.4759   2.7652   3.6525  -0.3188   3.3678   18.112   7.0333   14.089   6.1955 4.023041 9.372976 
1 1 1   17   17   31 o   34.959   4.1742   13.386   2.8436   12.925   4.1452   13.795   3.9081   33.988   6.3340   35.930   5.4385 -1.942368 8.348482 
1 1 1   17   17   32 o   19.636   4.9743   4.0662   2.4895   3.4273   3.7915   4.5505   3.3007   18.966   7.2154   20.307   6.8493 -1.341599 9.948603 
1 1 1   17   17   33 o   19.712   5.6033   3.2378   2.9236   3.2038   6.4767   3.2465   3.2764   21.221   8.9393   18.204   6.7586 3.017370 11.20666 
1 1 1   17   17   34 o   35.705   4.5333   15.030   3.0574   10.427   4.4779   19.050   4.1845   29.306   7.5837   42.105   4.9691 -12.79895 9.066648 
1 1 1   17   17   35 o   59.467   3.8020   37.676   4.3207   42.554   7.4311   35.184   5.3106   61.623   6.0295   57.311   4.6332 4.312126 7.604033 
1 1 1   17   17   36 o   34.404   5.5748   13.107   3.4069   10.954   3.9494   19.369   6.7353   30.355   6.6857   38.452   8.9228 -8.097353 11.14961 
1 1 1   17   17   37 o   17.135   4.6583   2.5569   2.3122   1.0308   3.1342   4.3791   3.4248   14.685   6.2039   19.586   6.9506 -4.900380 9.316638 
1 1 1   17   17   38 o   25.853   5.7039   8.9574   3.2716   8.4075   4.6081   9.5163   4.6455   25.049   8.0888   26.658   8.0443 -1.608873 11.40785 
1 1 1   17   17   39 o   26.146   4.8129   8.2343   3.2049   0.6385   4.5398   15.781   4.5252   16.072   7.1171   36.220   6.4809 -20.14850 9.625769 
1 1 1   17   17   40 o   27.997   5.2909   10.678   3.1832   7.0501   4.4907   14.342   4.5130   22.514   7.9622   33.480   6.9700 -10.96552 10.58189 
1 1 1   17   17   41 o   20.612   6.2367   2.1241   3.2169   14.120   8.7999   0.2737   3.4562   27.271   10.829   13.953   6.1904 13.31816 12.47340 
1 1 1   17   17   42 o   14.944   4.4694   0.3529   2.4350   4.5858   3.8412  -2.4909   3.1484   18.846   7.2355   11.041   5.2488 7.805592 8.938823 
1 1 1   17   18    0 o   61.323   2.9242   38.279   5.0250   38.279   5.0250   38.279   5.0250   61.323   4.1354   61.323   4.1354 -0.000000 0.000000 
1 1 1   17   18    1 o   56.116   2.8503   31.757   3.1987   31.310   4.5233   32.204   4.5240   55.717   4.0591   56.514   4.0026 -0.7962303 5.700625 
1 1 1   17   18    2 o   16.264   4.2313   2.0796   1.7608   1.7802   2.2153   2.5933   2.9019   14.990   5.5590   17.539   6.3806 -2.548900 8.462525 
1 1 1   17   18    3 o   97.486   3.2968   97.842   5.5221   99.564   6.3853   92.734   10.998   99.510   3.2084   95.461   5.7604 4.049339 6.593654 
1 1 1   17   18    4 o   38.510   3.1705   15.258   2.3635   16.205   3.0439   13.821   3.7508   40.099   3.7955   36.920   5.0796 3.179955 6.341000 
1 1 1   17   18    5 o   60.098   3.7985   37.870   4.1832   33.606   7.3767   39.891   5.0788   57.319   6.4347   62.877   4.0386 -5.557529 7.597091 
1 1 1   17   18    6 o  158.051   3.0683  252.392   9.6879  269.125   13.838  236.308   13.567  163.225   4.2389  152.876   4.4374 10.34886 6.136679 
1 1 1   17   18    7 o   58.793   2.6179   34.607   3.0274   33.606   3.9146   36.096   4.7753   57.780   3.3875   59.806   3.9923 -2.025459 5.235800 
1 1 1   17   18    8 o  109.076   2.5730  120.291   5.4930  121.843   7.1006  117.978   8.6684  110.046   3.2262  108.107   4.0092 1.938957 5.146075 
1 1 1   17   18    9 o   73.009   2.7978   53.791   4.0833   51.552   5.7219   56.115   5.8290   71.453   4.0040   74.565   3.9087 -3.111671 5.595506 
1 1 1   17   18   10 o   25.265   4.3966   7.4133   2.3469   9.6902   2.8800   2.9122   4.0493   30.916   4.6577   19.615   7.4583 11.30117 8.793225 
1 1 1   17   18   11 o   71.562   2.9542   52.061   4.1972   54.180   5.6771   49.507   6.2334   73.234   3.8760   69.890   4.4594 3.344101 5.908456 
1 1 1   17   18   12 f   31.296   3.4055   9.8863   2.1239   11.022   3.1564   8.9464   2.8711   32.930   4.7926   29.663   4.8396 3.267282 6.811090 
1 1 1   17   18   13 o   53.794   2.6623   29.259   2.8461   29.012   4.2614   29.458   3.8240   53.556   3.9784   54.031   3.5387 -0.4744530 5.324499 
1 1 1   17   18   14 o   57.688   2.6394   34.018   3.0081   29.733   4.4134   37.736   4.1108   54.199   4.0714   61.176   3.3598 -6.976913 5.278704 
1 1 1   17   18   15 o   73.209   3.4819   55.012   4.6793   55.646   5.6222   53.584   8.4411   74.179   3.7896   72.240   5.8424 1.939339 6.963860 
1 1 1   17   18   16 o   68.536   3.2558   46.199   4.2096   43.210   5.0906   52.663   7.4867   65.319   3.8967   71.753   5.2170 -6.433586 6.511674 
1 1 1   17   18   17 o   58.452   3.7012   35.636   3.9770   33.211   7.0649   36.761   4.8118   56.687   6.2316   60.217   3.9954 -3.530659 7.402392 
1 1 1   17   18   18 o   55.056   2.9940   30.920   3.2808   29.189   4.7937   32.445   4.4998   53.550   4.4759   56.563   3.9777 -3.012478 5.987976 
1 1 1   17   18   19 o   12.917   3.2616  -1.2442   1.2754  -3.4210   1.5201   3.9341   2.3444   6.4740   3.1983   19.360   5.6853 -12.88581 6.523190 
1 1 1   17   18   20 o   58.626   2.3611   34.036   2.5942   32.759   3.1330   36.821   4.6268   57.019   2.7473   60.233   3.8408 -3.214500 4.722218 
1 1 1   17   18   21 o   72.341   2.3119   52.327   3.1286   51.169   3.7849   54.825   5.5590   71.243   2.6563   73.440   3.7848 -2.196983 4.623899 
1 1 1   17   18   22 o   13.606   3.9910   0.1355   0.9635  -0.0789   0.9972   3.1478   3.7374   7.9902   3.4413   19.223   7.2022 -11.23254 7.982094 
1 1 1   17   18   23 o   60.470   3.5543   36.979   4.1263   35.007   5.1033   40.702   7.0124   58.433   4.3668   62.507   5.6093 -4.074108 7.108643 
1 1 1   17   18   24 o   74.133   3.4779   56.753   4.8835   56.569   6.0150   57.108   8.3650   74.355   4.0448   73.911   5.6588 0.4439316 6.955749 
1 1 1   17   18   25 o   67.807   3.4608   46.632   4.4910   44.316   5.5370   51.085   7.6780   65.702   4.2137   69.913   5.4911 -4.210640 6.921568 
1 1 1   17   18   26 o   39.130   4.4358   16.539   3.3279   16.390   5.1827   16.643   4.3411   38.451   6.9981   39.808   5.4526 -1.356598 8.871526 
1 1 1   17   18   27 o   24.945   5.6205   6.2682   3.2034   3.7757   4.0901   10.223   5.1522   20.198   7.5409   29.692   8.3363 -9.493912 11.24098 
1 1 1   17   18   28 o   50.813   3.9384   28.383   3.7153   24.479   6.2901   30.475   4.6042   47.404   6.6346   54.221   4.2457 -6.816616 7.876784 
1 1 1   17   18   29 o   64.258   3.0069   43.027   3.8175   42.402   5.8396   43.494   5.0448   63.647   4.5875   64.870   3.8884 -1.223766 6.013711 
1 1 1   17   18   30 o   12.825   4.0071  -0.8320   2.0750  -2.3459   2.9246   0.7026   2.9445   11.292   5.2711   14.358   6.0369 -3.066204 8.014269 
1 1 1   17   18   31 o   24.010   5.0320   6.4894   2.5613   8.1286   4.0375   5.3856   3.3134   26.253   7.3825   21.767   6.8398 4.485880 10.06405 
1 1 1   17   18   32 o   40.949   3.9552   18.280   3.2103   19.479   4.3729   16.879   4.7281   42.668   5.1244   39.230   6.0261 3.438114 7.910320 
1 1 1   17   18   33 f   28.733   5.7716   10.023   3.0058   9.7997   7.1579   10.071   3.3120   27.507   10.020   29.960   5.7319 -2.452745 11.54326 
1 1 1   17   18   34 o   21.981   4.8759   5.5973   2.4354   7.1638   3.5182   4.1561   3.3746   24.509   6.8912   19.453   6.8999 5.056589 9.751761 
1 1 1   17   18   35 o   17.794   5.2458   2.3796   2.8800   2.8184   3.3282   1.0713   5.7467   17.315   6.7158   18.274   8.0605 -0.9590416 10.49165 
1 1 1   17   18   36 f   21.142   5.5827   5.1281   3.0051   5.5425   3.4587   3.8517   6.0703   21.554   7.0113   20.729   8.6895 0.8248463 11.16534 
1 1 1   17   18   37 o   12.238   3.9901  -1.5510   2.2696  -1.5200   3.0748  -1.5882   3.3639   11.973   5.5175   12.504   5.7656 -0.5313082 7.980299 
1 1 1   17   18   38 o   32.478   4.5009   12.541   2.7955   11.228   3.6726   14.349   4.3105   30.562   6.2244   34.395   6.5031 -3.832695 9.001864 
1 1 1   17   18   39 o   15.084   4.4377   1.0724   2.4458  -2.6488   3.9457   3.3944   3.1168   12.668   5.9639   17.500   6.5730 -4.832301 8.875435 
1 1 1   17   18   40 o   35.667   6.7855   17.599   4.4793   25.813   8.8732   14.790   5.1890   38.565   10.976   32.769   7.9806 5.795578 13.57103 
1 1 1   17   18   41 o   26.602   6.7252   9.2617   3.8366   18.418   8.5100   6.9260   4.2982   30.969   10.960   22.234   7.7970 8.734829 13.45039 
1 1 1   17   19    0 o  120.274   2.3766  145.464   8.0708  145.464   8.0708  145.464   8.0708  120.274   3.3610  120.274   3.3610 -0.000000 0.000000 
1 1 1   17   19    1 o   38.151   2.8895   14.759   2.1946   15.746   3.0350   13.679   3.1772   39.514   3.8405   36.788   4.3182 2.725506 5.778931 
1 1 1   17   19    2 o   64.641   2.4329   42.046   3.1443   41.154   4.3775   42.997   4.5193   63.935   3.4234   65.347   3.4579 -1.411484 4.865887 
1 1 1   17   19    3 o   72.548   2.3796   52.993   3.4509   55.013   4.8860   50.982   4.8746   73.936   3.3042   71.159   3.4251 2.776749 4.759112 
1 1 1   17   19    4 o   33.420   3.3812   11.175   2.2229   10.570   2.8623   12.096   3.5285   32.326   4.4273   34.515   5.1115 -2.189156 6.762338 
1 1 1   17   19    5 o  121.153   3.7276  153.681   8.2854  137.424   14.611  161.385   10.059  115.863   6.3054  126.442   3.9777 -10.57963 7.455244 
1 1 1   17   19    6 o  127.170   3.6848  166.231   8.6821  159.361   15.345  169.466   10.530  124.811   6.1473  129.529   4.0646 -4.718384 7.369541 
1 1 1   17   19    7 o   82.938   2.5881   69.953   4.1879   72.235   5.4125   66.550   6.6109   84.720   3.1943   81.156   4.0730 3.563919 5.176174 
1 1 1   17   19    8 o  116.270   2.6023  136.052   5.9297  134.710   7.6408  138.084   9.4025  115.650   3.3034  116.889   4.0220 -1.238487 5.204689 
1 1 1   17   19    9 o   42.884   3.6447   17.960   2.6884   17.260   3.0690   20.267   5.5737   41.349   3.7110   44.418   6.2741 -3.069107 7.289432 
1 1 1   17   19   10 o   79.709   3.1705   64.012   4.4247   63.542   5.1329   65.373   8.7293   79.416   3.2317   80.002   5.4556 -0.5868530 6.340932 
1 1 1   17   19   11 o  108.491   2.5712  119.103   5.4626  120.204   7.0625  117.462   8.6182  109.225   3.2330  107.757   3.9989 1.467369 5.142340 
1 1 1   17   19   12 o   59.932   2.6255   36.835   3.0684   39.184   4.0013   33.480   4.7808   62.364   3.2081   57.501   4.1572 4.862789 5.251095 
1 1 1   17   19   13 o   64.663   2.5796   42.749   3.2494   44.742   4.2067   39.800   5.1166   66.636   3.1565   62.689   4.0809 3.946609 5.159152 
1 1 1   17   19   14 o   37.732   3.0698   14.899   2.2189   16.353   2.8516   12.668   3.5325   40.232   3.5440   35.231   5.0134 5.000690 6.139511 
1 1 1   17   19   15 o   66.933   2.5268   45.123   3.3032   44.531   4.2260   46.054   5.2959   66.445   3.1801   67.421   3.9275 -0.9753418 5.053568 
1 1 1   17   19   16 o   46.776   3.8870   21.884   3.4153   20.847   4.1276   24.137   6.0818   45.250   4.5609   48.302   6.2956 -3.052456 7.774085 
1 1 1   17   19   17 o   78.914   2.3753   63.361   3.5322   64.298   4.3425   61.531   6.0723   79.919   2.7168   77.908   3.8971 2.011162 4.750628 
1 1 1   17   19   18 o   87.505   2.8015   77.693   4.9020   79.856   6.9900   75.599   6.8762   88.710   3.9398   86.299   3.9839 2.411072 5.603014 
1 1 1   17   19   19 o   39.438   2.9840   15.978   2.2536   16.347   2.8279   15.336   3.7306   40.175   3.5195   38.700   4.8199 1.475136 5.968077 
1 1 1   17   19   20 o   75.681   2.3758   57.671   3.3662   57.009   4.0858   59.069   5.9392   75.180   2.7173   76.182   3.8980 -1.002121 4.751673 
1 1 1   17   19   21 o   99.313   2.4022   97.115   4.3179   93.369   5.0728  106.969   8.2269   96.216   2.6362  102.411   4.0166 -6.195076 4.804444 
1 1 1   17   19   22 o   57.526   2.5087   29.807   2.4583   26.772   2.7623   41.359   5.3899   51.496   2.6821   63.556   4.2403 -12.05965 5.017341 
1 1 1   17   19   23 o   32.775   3.8024   11.652   2.3624   9.1090   3.4907   13.802   3.2091   28.893   6.2187   36.657   4.3772 -7.763653 7.604744 
1 1 1   17   19   24 o   52.084   3.3743   27.642   3.4566   25.948   4.4457   30.232   5.4967   50.214   4.4267   53.954   5.0939 -3.739876 6.748633 
1 1 1   17   19   25 o   57.159   3.7135   35.596   3.8593   30.414   6.7778   38.083   4.6947   53.364   6.3506   60.954   3.8510 -7.590008 7.426980 
1 1 1   17   19   26 o   48.677   4.4910   27.390   3.6503   21.413   6.7073   29.905   4.3510   43.422   8.0252   53.931   4.0339 -10.50878 8.981991 
1 1 1   17   19   27 o   30.870   5.5485   11.006   3.3972   11.477   5.2987   10.678   4.4267   31.206   8.3309   30.534   7.3306 0.6723385 11.09693 
1 1 1   17   19   28 f   44.905   3.7088   21.408   3.2302   21.223   5.2178   21.524   4.1131   44.424   5.8727   45.386   4.5312 -0.9621696 7.417611 
1 1 1   17   19   29 o   69.820   2.9808   49.896   4.1039   55.656   6.4833   46.045   5.3011   72.977   4.4420   66.664   3.9760 6.313019 5.961531 
1 1 1   17   19   30 f   17.636   4.4769   2.1692   2.3232  -1.3467   3.2821   5.6998   3.2890   12.899   5.8576   22.374   6.7720 -9.475265 8.953840 
1 1 1   17   19   31 o   26.113   4.9951   7.5758   2.6298   10.242   4.3035   5.9867   3.3223   29.431   7.3302   22.794   6.7877 6.636602 9.990174 
1 1 1   17   19   32 o   41.071   3.9013   18.438   3.1599   17.303   4.7769   19.320   4.2134   39.628   6.0272   42.515   4.9552 -2.887135 7.802657 
1 1 1   17   19   33 o   31.689   5.5421   14.214   3.3573   7.2802   7.5123   15.945   3.7530   24.850   9.9569   38.528   4.8705 -13.67806 11.08423 
1 1 1   17   19   34 o   18.586   4.8539   3.6334   2.3954   3.2529   3.4117   4.0033   3.3639   18.044   6.8504   19.128   6.8785 -1.084026 9.707834 
1 1 1   17   19   35 o   12.733   4.3192  -4.5416   2.5904  -5.9346   3.0071  -0.5346   5.1002   9.1728   4.5236   16.293   7.3592 -7.120355 8.638370 
1 1 1   17   19   36 o   27.021   5.2718   9.0940   2.9038   8.5931   3.7608   9.8335   4.5697   26.415   7.0035   27.627   7.8815 -1.212637 10.54358 
1 1 1   17   19   37 o   20.085   5.0805   4.5449   2.6118   2.8273   3.4102   6.9819   4.0621   17.019   6.7464   23.152   7.5983 -6.132692 10.16108 
1 1 1   17   19   38 o   15.232   4.3746   0.1512   2.2280  -2.5135   2.7990   4.7599   3.6810   10.543   4.9821   19.922   7.1922 -9.378639 8.749271 
1 1 1   17   19   39 o   16.361   5.1312   1.5801   3.0536  -3.2484   7.3320   2.5934   3.3587   16.376   7.8479   16.345   6.6126 0.3060532E-01 10.26232 
1 1 1   17   19   40 o   28.642   6.4953   9.0779   3.8507   23.239   8.1356   4.9898   4.3713   37.432   10.464   19.853   7.6974 17.57926 12.99059 
1 1 1   17   20    0 o   47.172   2.6272   22.757   3.4626   22.757   3.4626   22.757   3.4626   47.172   3.7155   47.172   3.7155 -0.000000 0.000000 
1 1 1   17   20    1 o   68.684   2.3965   47.494   3.2911   46.102   4.6031   48.950   4.7074   67.653   3.4020   69.714   3.3762 -2.061737 4.792946 
1 1 1   17   20    2 o  119.326   2.3729  143.432   5.6618  146.182   7.9871  140.655   8.0271  120.486   3.3145  118.166   3.3965 2.320511 4.745785 
1 1 1   17   20    3 o   81.115   2.3146   66.252   3.7549   66.388   5.2977   66.115   5.3228   81.201   3.2621   81.030   3.2844 0.1705475 4.629115 
1 1 1   17   20    4 f   60.154   2.4244   36.472   2.9142   34.535   4.1008   38.448   4.1420   58.530   3.5031   61.778   3.3523 -3.247585 4.848701 
1 1 1   17   20    5 o   70.926   2.5580   50.347   3.5805   48.388   4.6586   53.174   5.5967   69.297   3.3613   72.555   3.8569 -3.258469 5.116044 
1 1 1   17   20    6 o   14.362   4.5109  -0.6298   2.2468  -1.4214   4.6575  -0.3897   2.5650   16.173   7.1795   12.550   5.4634 3.623353 9.021832 
1 1 1   17   20    7 o   40.288   3.5680   17.150   2.7418   14.017   4.3435   19.226   3.5351   36.985   5.8719   43.591   4.0548 -6.605778 7.135909 
1 1 1   17   20    8 o   32.000   3.3659   10.699   2.0668   11.732   2.7794   9.4221   3.0912   34.047   4.0818   29.953   5.3531 4.094351 6.731790 
1 1 1   17   20    9 o   15.509   4.2641   1.5274   1.7599   1.3372   2.0881   1.9939   3.2701   13.882   5.3333   17.136   6.6549 -3.253856 8.528278 
1 1 1   17   20   10 o   44.842   3.2741   20.634   2.7399   21.032   3.3432   19.821   4.7818   45.637   3.6628   44.047   5.4281 1.589931 6.548273 
1 1 1   17   20   11 o   49.603   2.8293   24.876   2.7939   25.216   4.1672   24.598   3.7657   49.884   4.1769   49.322   3.8174 0.5615311 5.658567 
1 1 1   17   20   12 o   77.012   2.3404   60.019   3.5928   63.007   4.9692   56.745   5.2008   79.060   3.1427   74.963   3.4689 4.096420 4.680773 
1 1 1   17   20   13 f   68.574   2.7778   48.060   3.6100   49.011   4.4712   46.280   6.1188   69.704   3.2072   67.443   4.5363 2.261139 5.555533 
1 1 1   17   20   14 o   32.440   3.8368   10.538   2.1756   10.022   2.5420   11.951   4.2066   31.437   4.0430   33.442   6.5221 -2.005146 7.673537 
1 1 1   17   20   15 o   87.708   2.9593   77.509   5.1687   71.552   6.9283   84.984   7.7617   83.956   4.1261   91.459   4.2433 -7.502663 5.918648 
1 1 1   17   20   16 o   68.790   2.2978   48.111   3.0630   49.176   3.9030   46.404   4.9419   69.874   2.7929   67.705   3.6496 2.169586 4.595642 
1 1 1   17   20   17 o   24.814   4.1243   7.1242   1.8186   7.8094   2.0697   4.8033   3.8093   27.758   3.7280   21.869   7.3581 5.889231 8.248606 
1 1 1   17   20   18 o   24.725   3.9653   6.5409   1.9299   5.0355   2.6758   8.1730   2.7861   21.680   5.9803   27.769   5.2087 -6.088926 7.930598 
1 1 1   17   20   19 o   42.696   2.9254   16.775   2.2241   14.864   2.5532   22.790   4.5289   38.300   3.3332   47.092   4.8086 -8.792599 5.850839 
1 1 1   17   20   20 o   37.300   3.1390   12.853   2.0478   11.544   2.3315   17.276   4.2841   33.727   3.4564   40.873   5.2408 -7.146206 6.277941 
1 1 1   17   20   21 o   31.238   3.9834   10.311   1.8996   10.288   2.1087   10.413   4.3757   31.840   3.3114   30.637   7.2459 1.203516 7.966716 
1 1 1   17   20   22 o   29.345   3.2963   9.3540   1.6674   9.8186   1.9831   8.2331   3.0804   31.111   3.1870   27.579   5.7711 3.532642 6.592675 
1 1 1   17   20   23 o   27.009   5.8145   8.2122   3.5011   6.1678   5.1335   9.9901   4.7872   24.311   8.5214   29.707   7.9132 -5.395491 11.62896 
1 1 1   17   20   24 f   27.976   4.9037   9.1175   2.6933   7.1122   4.5282   10.215   3.3503   25.232   8.0054   30.720   5.6655 -5.488596 9.807406 
1 1 1   17   20   25 o   18.921   4.8506   3.3757   2.4415   1.3946   3.9345   4.6162   3.1134   17.092   7.0693   20.751   6.6436 -3.659163 9.701140 
1 1 1   17   20   26 o   20.383   4.9936   4.2210   2.4549   3.6430   3.1864   5.0651   3.8507   19.031   6.7093   21.736   7.3980 -2.704746 9.987252 
1 1 1   17   20   27 o   44.818   4.4676   22.309   3.5339   21.169   6.3607   22.818   4.2503   42.903   7.6916   46.734   4.5474 -3.830215 8.935266 
1 1 1   17   20   28 o   27.610   4.8200   8.5455   2.5943   9.6531   4.1973   7.8608   3.3001   28.844   7.2727   26.376   6.3276 2.468454 9.640066 
1 1 1   17   20   29 o   15.062   4.4749   0.8396   2.3051  -0.8333   3.7888   1.8227   2.9045   14.382   6.4250   15.742   6.2305 -1.360087 8.949866 
1 1 1   17   20   30 o   21.464   4.5514   4.5615   2.4008   8.8899   3.5682   0.9812   3.2452   27.797   6.5234   15.132   6.3487 12.66492 9.102811 
1 1 1   17   20   31 o   44.170   3.7299   21.255   3.1983   19.696   5.0417   22.304   4.1373   42.372   5.9494   45.968   4.5002 -3.596447 7.459717 
1 1 1   17   20   32 o   26.292   4.9466   8.3283   2.6761   6.8742   3.9701   9.5392   3.6228   23.934   7.4804   28.649   6.4744 -4.715332 9.893137 
1 1 1   17   20   33 o   22.964   5.8267   4.9005   2.7455   9.9960   6.5946   3.8321   3.0197   27.241   9.6472   18.687   6.5369 8.554735 11.65335 
1 1 1   17   20   34 o   32.873   5.7617   13.832   3.5817   14.028   4.2833   13.377   6.5312   34.678   6.4172   31.069   9.5713 3.609007 11.52348 
1 1 1   17   20   35 o   23.054   5.1175   4.6542   2.9014   0.6169   3.5835   12.338   4.9436   14.968   6.4858   31.140   7.9176 -16.17230 10.23498 
1 1 1   17   20   36 o   21.433   5.1612   5.5889   2.5983   5.0171   3.3172   6.4966   4.1796   20.342   6.8664   22.523   7.7075 -2.180910 10.32241 
1 1 1   17   20   37 o   15.786   4.5689   1.9797   2.2993   1.6411   3.2655   2.3125   3.2381   15.384   6.4063   16.188   6.5159 -0.8038721 9.137703 
1 1 1   17   20   38 o   24.714   5.0415   7.8502   2.7287   5.3551   3.7023   10.817   4.0373   20.449   7.2298   28.979   7.0282 -8.529833 10.08294 
1 1 1   17   20   39 o   20.549   5.6579   5.6070   3.2069   1.1256   8.3029   6.3928   3.4767   19.016   8.8787   22.082   7.0155 -3.065502 11.31584 
1 1 1   17   20   40 o   22.261   6.0828   6.9062   3.3497   7.6638   8.6848   6.7738   3.6306   22.158   9.8240   22.364   7.1756 -0.2059422 12.16556 
1 1 1   17   21    0 o  122.929   2.4178  152.099   8.3923  152.099   8.3923  152.099   8.3923  122.929   3.4193  122.929   3.4193 -0.000000 0.000000 
1 1 1   17   21    1 o   27.905   3.5469   8.0586   1.9143   10.165   2.7919   6.1894   2.6298   31.662   4.4088   24.147   5.5573 7.515656 7.093720 
1 1 1   17   21    2 o   72.830   2.3752   53.518   3.4552   56.674   4.8872   50.364   4.8856   74.995   3.2583   70.664   3.4569 4.331551 4.750485 
1 1 1   17   21    3 o   47.527   2.6897   22.770   2.5535   21.697   3.5075   23.981   3.7246   46.341   3.7844   48.714   3.8229 -2.372982 5.379300 
1 1 1   17   21    4 o   30.499   3.3348   9.4512   2.0341   9.5423   2.8939   9.3623   2.8597   30.644   4.7218   30.355   4.7104 0.2893333 6.669567 
1 1 1   17   21    5 o   63.227   2.7817   39.912   3.3874   38.586   4.2210   42.311   5.6772   61.857   3.4119   64.596   4.3944 -2.739140 5.563424 
1 1 1   17   21    6 o   51.113   3.5913   24.269   3.5014   18.785   4.2524   35.814   6.1699   42.961   4.9491   59.265   5.2054 -16.30373 7.182635 
1 1 1   17   21    7 o   77.777   2.9710   61.280   4.6208   62.545   6.5387   60.019   6.5309   78.588   4.1601   76.966   4.2427 1.622658 5.941987 
1 1 1   17   21    8 o  120.356   2.9979  146.939   7.2058  156.198   10.203  137.727   10.178  124.191   4.1079  116.522   4.3674 7.669266 5.995742 
1 1 1   17   21    9 o   84.611   2.7452   72.088   4.4637   71.174   5.5722   73.724   7.4573   84.001   3.3167   85.221   4.3753 -1.220375 5.490335 
1 1 1   17   21   10 o   32.690   5.5685   12.317   2.6637   12.758   2.8431   9.1505   7.6205   35.484   4.0061   29.896   10.392 5.587976 11.13699 
1 1 1   17   21   11 o  103.491   2.6863  108.984   5.3799  110.746   6.8311  106.107   8.7302  104.763   3.2602  102.218   4.2704 2.545189 5.372628 
1 1 1   17   21   12 o   73.141   2.7060   54.054   3.7890   53.763   4.7156   54.584   6.3648   72.995   3.2301   73.287   4.3424 -0.2914124 5.412030 
1 1 1   17   21   13 o   64.913   2.8043   43.719   3.4577   46.272   4.3422   39.296   5.7161   67.717   3.2061   62.109   4.6017 5.608448 5.608500 
1 1 1   17   21   14 o   28.879   4.6265   8.6803   2.5900   6.9528   3.3548   11.229   4.0751   25.398   6.5602   32.360   6.5254 -6.962076 9.252934 
1 1 1   17   21   15 o   14.379   4.0649   0.1585   2.0379   2.8575   2.7138  -3.3315   3.0860   17.573   6.1922   11.184   5.2679 6.389449 8.129849 
1 1 1   17   21   16 o   49.320   3.1263   24.988   2.6635   25.175   3.0812   24.434   5.2977   49.934   3.0852   48.705   5.4385 1.229427 6.252676 
1 1 1   17   21   17 o   41.265   2.9503   16.953   2.2211   16.384   2.6274   18.377   4.1574   40.235   3.2651   42.294   4.9149 -2.059105 5.900604 
1 1 1   17   21   18 o   66.029   4.2130   47.257   3.5834   47.876   3.8354   43.008   10.050   68.868   2.7846   63.190   7.9525 5.677944 8.425936 
1 1 1   17   21   19 o   87.311   4.0591   79.120   6.1600   78.845   7.1376   79.922   12.194   87.885   4.0607   86.736   7.0296 1.149498 8.118174 
1 1 1   17   21   20 o   56.682   4.0893   29.634   3.2041   28.223   3.4233   39.606   9.1017   52.743   3.2452   60.620   7.5072 -7.876606 8.178552 
1 1 1   17   21   21 o   16.293   4.0221   2.5230   1.3848   2.6834   1.5248   1.7677   3.3091   15.941   4.5543   16.646   6.6308 -0.7053404 8.044222 
1 1 1   17   21   22 o   33.258   3.6363   9.3533   1.9101   8.2035   2.0827   15.437   4.7910   28.352   3.6730   38.164   6.2769 -9.811340 7.272529 
1 1 1   17   21   23 o   23.892   5.0212   5.6201   3.1355   11.101   4.3028  -0.5860   4.5785   31.497   7.0131   16.286   7.1880 15.21082 10.04244 
1 1 1   17   21   24 o   37.347   4.6226   14.320   3.1137   17.543   5.7967   13.013   3.6915   39.448   7.6193   35.247   5.2366 4.200771 9.245291 
1 1 1   17   21   25 o   38.879   3.4880   15.841   2.7122   15.845   3.8345   15.837   3.8367   38.884   4.9307   38.873   4.9350 0.1149368E-01 6.976053 
1 1 1   17   21   26 o   36.194   4.9759   15.348   3.4602   10.296   5.1033   19.648   4.7075   29.432   8.3074   42.956   5.4795 -13.52357 9.951759 
1 1 1   17   21   27 o   37.334   3.9827   15.303   2.8436   13.642   4.2855   16.610   3.8009   34.937   6.3693   39.732   4.7832 -4.794949 7.965339 
1 1 1   17   21   28 o   40.364   3.7953   17.467   3.0355   16.876   4.5581   17.938   4.0692   39.552   5.7622   41.177   4.9411 -1.625248 7.590611 
1 1 1   17   21   29 o   30.105   4.3727   10.279   2.5712   9.0365   3.8427   11.287   3.4598   27.825   6.9245   32.386   5.3416 -4.560982 8.745381 
1 1 1   17   21   30 o   31.656   4.6128   11.063   2.8746   15.470   4.3932   7.7630   3.8013   37.635   5.8366   25.678   7.1447 11.95699 9.225660 
1 1 1   17   21   31 o   29.479   4.6263   10.031   2.6623   11.816   3.8999   8.4741   3.6433   32.127   6.2938   26.831   6.7821 5.296207 9.252528 
1 1 1   17   21   32 o   40.336   3.9753   18.195   3.1455   15.880   4.6913   20.086   4.2397   37.526   6.2508   43.147   4.9131 -5.621517 7.950529 
1 1 1   17   21   33 o   15.439   4.9659  -2.1068   3.3591   1.9020   5.2669  -4.8556   4.3613   18.402   7.9168   12.477   5.9970 5.924864 9.931806 
1 1 1   17   21   34 o   25.317   5.6163   8.0890   2.9958   8.2451   3.4738   7.6360   5.9176   26.244   6.6157   24.390   9.0775 1.854504 11.23252 
1 1 1   17   21   35 o   29.441   5.3123   10.851   3.0878   10.088   3.9630   12.029   4.9261   28.542   6.9888   30.340   8.0023 -1.798000 10.62452 
1 1 1   17   21   36 o   25.263   4.8930   8.1061   2.5774   6.7396   3.6789   9.4235   3.6121   22.926   7.2079   27.601   6.6189 -4.675402 9.785931 
1 1 1   17   21   37 o   52.999   3.3992   31.162   3.5960   29.229   5.0985   33.075   5.0725   51.170   4.9819   54.828   4.6259 -3.657917 6.798415 
1 1 1   17   21   38 o   12.502   4.0516  -0.8961   2.2709  -1.5225   3.5625  -0.4674   2.9473   12.625   5.8641   12.378   5.5925 0.2468910 8.103292 
1 1 1   17   21   39 o   41.924   5.7278   17.883   4.0716   40.043   9.2536   12.563   4.5341   53.233   8.6916   30.615   7.4625 22.61721 11.45569 
1 1 1   17   22    0 o  140.827   2.4581  199.567   9.7777  199.567   9.7777  199.567   9.7777  140.827   3.4762  140.827   3.4762 -0.000000 0.000000 
1 1 1   17   22    1 o   98.911   2.6788   99.466   5.1562  101.573   6.6133   96.199   8.2342  100.381   3.2941   97.440   4.2253 2.941444 5.357605 
1 1 1   17   22    2 o  130.113   2.7255  173.206   6.9037  181.019   8.9235  161.557   10.896  133.992   3.3299  126.233   4.3157 7.758118 5.450997 
1 1 1   17   22    3 o   79.716   2.6530   62.607   4.1152   57.728   5.1671   71.068   6.8048   75.648   3.4152   83.784   4.0609 -8.136070 5.306085 
1 1 1   17   22    4 o   53.802   2.9578   29.691   3.0571   30.710   3.8630   27.983   5.0009   55.159   3.5017   52.445   4.7677 2.713711 5.915504 
1 1 1   17   22    5 o   72.895   2.8078   54.654   3.9058   56.898   4.9043   50.762   6.4584   75.117   3.2644   70.672   4.5693 4.445602 5.615623 
1 1 1   17   22    6 o   24.379   4.9412   5.9985   2.3140   5.6329   2.6933   7.0292   4.5220   22.980   5.8449   25.778   7.9688 -2.797960 9.882499 
1 1 1   17   22    7 o   78.660   3.9721   64.822   5.6962   60.100   10.246   66.935   6.8529   76.105   6.7312   81.215   4.2189 -5.110710 7.944115 
1 1 1   17   22    8 f   57.547   3.3380   33.798   3.8339   36.027   5.3980   31.530   5.4462   59.505   4.5357   55.589   4.8987 3.916931 6.676075 
1 1 1   17   22    9 o   55.103   2.9340   29.724   3.1135   27.060   3.8419   34.820   5.3143   51.714   3.7146   58.493   4.5427 -6.778950 5.868082 
1 1 1   17   22   10 o   28.723   4.2074   8.5691   2.1984   8.4261   2.6207   8.9087   4.0385   28.770   4.5547   28.677   7.0756 0.9253693E-01 8.414845 
1 1 1   17   22   11 f   23.028   4.3942   5.1250   1.9906   3.9181   2.4157   7.6784   3.5135   19.374   5.7917   26.681   6.6099 -7.307140 8.788304 
1 1 1   17   22   12 o   68.837   2.8310   49.299   3.6961   52.393   4.6406   43.931   6.1125   72.042   3.2208   65.632   4.6566 6.409409 5.661930 
1 1 1   17   22   13 o   90.030   2.7497   83.444   4.7435   86.862   5.9863   77.676   7.7760   92.743   3.2274   87.317   4.4527 5.425667 5.499353 
1 1 1   17   22   14 o   55.816   3.1909   32.126   3.5164   37.108   4.9052   26.859   5.0437   60.422   4.0591   51.210   4.9245 9.211773 6.381795 
1 1 1   17   22   15 o   64.511   2.7895   41.066   3.2115   39.604   3.7420   45.152   6.2568   62.627   2.9875   66.395   4.7118 -3.768085 5.579075 
1 1 1   17   22   16 o   20.000   6.2228   0.9677   1.6605   0.8460   1.6823   5.5641   10.338   11.980   4.7417   28.019   11.507 -16.03941 12.44562 
1 1 1   17   22   17 o   54.927   5.0367   37.976   3.2940   40.098   3.5556   25.128   8.7500   63.014   2.8213   46.840   9.6703 16.17414 10.07342 
1 1 1   17   22   18 o   66.394   4.7006   51.542   3.8471   53.209   4.1174   40.080   10.796   72.564   2.8371   60.224   8.9628 12.33916 9.401129 
1 1 1   17   22   19 o   58.878   2.9817   34.869   3.4232   32.705   4.3256   38.495   5.5995   56.609   3.8206   61.147   4.5787 -4.538792 5.963356 
1 1 1   17   22   20 o   77.230   2.6513   58.948   3.8668   55.373   4.6847   66.592   6.8497   73.886   3.1702   80.574   4.2506 -6.687538 5.302568 
1 1 1   17   22   21 o   78.762   2.8655   64.549   4.1630   66.126   5.0407   61.164   7.3832   80.701   3.1231   76.823   4.8054 3.877640 5.731073 
1 1 1   17   22   22 o   59.099   2.8048   33.265   2.9636   30.390   3.4249   41.833   5.9126   54.675   3.1320   63.524   4.6538 -8.849079 5.609616 
1 1 1   17   22   23 o   27.448   5.2903   8.1723   3.2440   3.7265   4.4350   13.288   4.7574   20.477   7.7998   34.419   7.1493 -13.94191 10.58061 
1 1 1   17   22   24 o   59.463   3.4677   36.178   4.0359   33.043   5.1203   41.320   6.5582   56.335   4.5445   62.591   5.2389 -6.255539 6.935337 
1 1 1   17   22   25 o   27.174   6.8122   8.1239   3.9073   8.0405   4.2717   8.5508   9.6684   26.316   7.6570   28.032   11.269 -1.716055 13.62434 
1 1 1   17   22   26 o   52.105   4.6655   30.659   4.6764   25.234   7.1821   34.651   6.1615   47.214   7.6059   56.996   5.4052 -9.781963 9.330951 
1 1 1   17   22   27 o   39.346   4.7174   17.309   3.6081   17.560   4.8851   17.008   5.3519   40.186   6.0781   38.506   7.2162 1.680355 9.434868 
1 1 1   17   22   28 o   23.788   5.1741   6.2940   2.6989   8.6620   4.2569   4.7024   3.4900   26.944   7.5817   20.633   7.0429 6.310606 10.34815 
1 1 1   17   22   29 o   27.382   4.7655   8.6192   2.5774   9.4619   3.9342   7.9855   3.4114   28.449   6.9618   26.314   6.5095 2.134468 9.531006 
1 1 1   17   22   30 o   26.550   4.7625   7.9897   2.6290   11.912   3.9754   4.9409   3.5048   32.220   6.3964   20.880   7.0579 11.33962 9.525087 
1 1 1   17   22   31 o   16.906   4.7267   2.0366   2.3123   4.0078   3.8492   0.9237   2.8924   19.525   7.3104   14.286   5.9938 5.238941 9.453420 
1 1 1   17   22   32 o   14.369   4.6610  -3.4760   2.6061  -5.5844   2.9993   3.0206   5.2649   9.3195   4.5905   19.418   8.1133 -10.09800 9.321908 
1 1 1   17   22   33 o   18.599   5.3737   2.7016   3.2686   4.6334   4.5060   0.5563   4.7485   20.543   7.8512   16.655   7.3393 3.888010 10.74737 
1 1 1   17   22   34 o   32.178   5.0037   13.611   3.1354   16.181   3.9372   9.1567   5.1838   38.264   5.1448   26.092   8.5835 12.17217 10.00732 
1 1 1   17   22   35 o   29.033   5.3651   10.572   3.1752   7.6756   4.1212   14.802   4.9809   24.146   7.6347   33.920   7.5398 -9.774338 10.73025 
1 1 1   17   22   36 o   20.773   5.0254   5.1545   2.5086   3.9913   3.3066   6.7319   3.8505   18.640   6.8081   22.906   7.3938 -4.265850 10.05079 
1 1 1   17   22   37 o   16.642   4.9567   2.3921   2.7276   1.9259   4.7373   2.6233   3.3361   16.920   7.3948   16.364   6.6026 0.5558929 9.913494 
1 1 1   17   22   38 o   17.572   6.6764   0.0000   0.0000  ?   ?    3.5368   3.2426  ?   ?    17.572   6.6764      ?      ? 
1 1 1   17   22   39 o   18.624   5.1769   4.3070   2.7108   4.4236   4.8688   4.2546   3.2634   18.909   7.8451   18.339   6.7570 0.5694809 10.35386 
1 1 1   17   23    0 o   9.8003   4.5903  -0.4323   3.1949  -0.4323   3.1949  -0.4323   3.1949   9.8003   6.4916   9.8003   6.4916 -0.000000 0.000000 
1 1 1   17   23    1 o   27.460   4.5129   8.4014   2.5192   5.1397   3.9130   10.710   3.2922   22.544   7.4575   32.376   5.0843 -9.832294 9.025805 
1 1 1   17   23    2 o   57.570   3.2034   33.706   3.6870   32.444   5.1672   35.016   5.2627   56.462   4.5758   58.678   4.4844 -2.215607 6.406798 
1 1 1   17   23    3 o  102.013   2.6774  105.044   5.3124  104.098   6.7549  106.577   8.6010  101.553   3.3258  102.473   4.1967 -0.9199677 5.354754 
1 1 1   17   23    4 o   48.595   3.2338   24.788   2.9331   26.377   3.6275   21.788   4.9849   51.084   3.5505   46.106   5.4060 4.978256 6.467659 
1 1 1   17   23    5 o   84.419   2.7002   72.106   4.4459   71.919   5.6885   72.398   7.1267   84.395   3.3702   84.444   4.2198 -0.4933929E-01 5.400467 
1 1 1   17   23    6 o   21.644   4.9464   4.7097   2.2423   4.8056   2.5860   4.4190   4.5013   21.272   5.8840   22.015   7.9528 -0.7429085 9.892895 
1 1 1   17   23    7 o   76.308   3.5307   59.654   5.0700   59.979   6.2136   59.007   8.7702   76.900   4.0400   75.716   5.7915 1.184860 7.061409 
1 1 1   17   23    8 o   49.963   3.3996   25.549   3.3862   27.348   4.7333   23.664   4.8462   51.818   4.5673   48.108   5.0368 3.710014 6.799206 
1 1 1   17   23    9 o   67.652   3.1926   46.642   4.3166   47.666   6.0388   45.572   6.1727   68.439   4.4118   66.864   4.6159 1.575172 6.385162 
1 1 1   17   23   10 o   34.622   3.8395   12.387   2.3792   12.221   2.8510   12.769   4.3181   34.687   4.1096   34.557   6.4868 0.1295090 7.679060 
1 1 1   17   23   11 o   43.381   3.5929   20.968   2.7487   23.670   3.3400   15.297   4.8385   48.376   3.4522   38.386   6.3023 9.989449 7.185874 
1 1 1   17   23   12 o   36.551   4.2592   17.096   2.4198   20.131   2.8320   8.8847   4.6581   44.641   3.1719   28.461   7.9057 16.18076 8.518299 
1 1 1   17   23   13 o   52.554   3.3577   28.242   3.5252   26.553   4.8712   30.100   5.1080   50.897   4.7853   54.210   4.7113 -3.312813 6.715306 
1 1 1   17   23   14 o   64.139   4.5135   44.601   3.6953   45.106   3.9486   41.037   10.485   66.816   2.9548   61.463   8.5297 5.353130 9.027051 
1 1 1   17   23   15 o   91.337   4.4476   84.520   4.9408   83.750   5.2153   91.255   15.431   91.057   2.8637   91.618   8.4216 -0.5601654 8.895230 
1 1 1   17   23   16 o   22.094   5.3728   2.2072   1.9184   1.3464   2.0147   10.576   6.2815   13.642   5.2393   30.547   9.3817 -16.90461 10.74552 
1 1 1   17   23   17 o   63.801   2.6576   39.701   3.1613   36.804   3.7751   46.498   5.7835   60.261   3.1323   67.341   4.2943 -7.079319 5.315264 
1 1 1   17   23   18 o   65.688   2.7507   44.424   3.2629   44.914   3.8753   43.228   6.0476   66.620   2.9085   64.755   4.6696 1.864975 5.501322 
1 1 1   17   23   19 o   65.561   3.2195   44.765   4.1575   47.815   5.5513   40.869   6.2742   68.328   4.0622   62.793   4.9960 5.535664 6.439031 
1 1 1   17   23   20 o   31.662   4.4553   10.184   2.3007   9.6709   2.5812   12.167   5.0754   30.654   4.2102   32.670   7.8532 -2.015722 8.910549 
1 1 1   17   23   21 o   67.329   3.1088   47.573   3.7526   48.622   4.4529   45.002   6.9705   69.125   3.2209   65.533   5.3183 3.592216 6.217625 
1 1 1   17   23   22 o   74.604   2.7532   54.387   3.5272   51.877   4.0191   62.800   7.3580   71.518   2.8098   77.689   4.7355 -6.171288 5.506384 
1 1 1   17   23   23 o   21.504   4.5296   3.0682   1.2663   2.6273   1.3149   8.7104   4.7038   15.656   4.1365   27.352   8.0596 -11.69562 9.059186 
1 1 1   17   23   24 o   23.234   6.6942   3.8834   3.7559   3.2170   4.0795   7.5907   9.6223   19.214   7.4389   27.254   11.132 -8.040550 13.38846 
1 1 1   17   23   25 o   44.344   5.3490   22.983   4.4946   18.453   6.6948   26.701   6.0646   39.089   8.7790   49.600   6.1135 -10.51107 10.69792 
1 1 1   17   23   26 o   19.990   5.5849   2.9950   3.3080   1.2616   4.3098   5.4805   5.1607   17.222   7.2752   22.757   8.4757 -5.535101 11.16988 
1 1 1   17   23   27 o   61.901   3.7683   41.523   4.6026   43.652   6.1503   38.812   6.9389   64.133   4.7949   59.668   5.8146 4.464672 7.536602 
1 1 1   17   23   28 o   16.448   5.0549   0.0694   3.2356   2.3615   4.1881  -3.3245   5.0962   18.072   7.3564   14.825   6.9349 3.247678 10.10988 
1 1 1   17   23   29 o   18.158   5.1570   2.6974   2.8010   2.8466   3.5280   2.4429   4.6070   17.787   6.9113   18.529   7.6558 -0.7420444 10.31394 
1 1 1   17   23   30 o   60.992   3.5429   39.893   4.3022   35.261   5.8274   45.443   6.3785   57.039   5.1082   64.944   4.9107 -7.904587 7.085853 
1 1 1   17   23   31 o   21.896   5.5097   5.6584   3.0815   6.7890   4.2770   4.4381   4.4435   23.477   7.7967   20.315   7.7871 3.161880 11.01941 
1 1 1   17   23   32 o   16.862   4.9651   0.6628   2.8784  -2.0695   3.7114   4.7872   4.5598   12.948   6.0031   20.775   7.9102 -7.826959 9.930140 
1 1 1   17   23   33 o   14.374   4.2430   0.4899   2.2594   2.8552   2.9091  -3.1060   3.5869   16.830   6.3443   11.918   5.6357 4.911502 8.485996 
1 1 1   17   23   34 o   22.277   5.8333   5.9760   3.4221   9.1363   5.5059   3.9867   4.3683   25.401   8.8325   19.154   7.6220 6.247187 11.66653 
1 1 1   17   23   35 o   24.268   4.9397   7.7926   2.8937   2.8586   4.5403   11.168   3.7552   18.104   7.5475   30.433   6.3747 -12.32898 9.879307 
1 1 1   17   23   36 o   18.472   6.7928   0.0000   0.0000  ?   ?    4.1090   3.2967  ?   ?    18.472   6.7928      ?      ? 
1 1 1   17   23   37 o   24.719   7.0522   0.0000   0.0000  ?   ?    8.0365   3.6586  ?   ?    24.719   7.0522      ?      ? 
1 1 1   17   23   38 o   32.190   4.4417   12.644   2.7931   10.334   3.7115   15.661   4.2414   28.280   6.6637   36.101   5.8744 -7.821373 8.883360 
1 1 1   17   24    0 o   93.223   2.9567   88.092   7.7624   88.092   7.7624   88.092   7.7624   93.223   4.1814   93.223   4.1814 -0.000000 0.000000 
1 1 1   17   24    1 o   25.458   4.9462   6.9813   2.6785   4.7304   3.8449   9.1038   3.7336   21.837   7.3924   29.079   6.5736 -7.241949 9.892393 
1 1 1   17   24    2 o   58.128   3.0680   34.153   3.5496   39.234   5.2226   29.790   4.8390   62.153   4.2014   54.104   4.4720 8.049435 6.135991 
1 1 1   17   24    3 f   29.122   4.8506   9.1239   2.7808   10.276   4.0670   8.1126   3.8106   30.866   6.7729   27.379   6.9455 3.487183 9.701111 
1 1 1   17   24    4 o   64.553   3.1282   42.474   4.0305   45.230   5.6736   39.667   5.7266   66.713   4.2523   62.394   4.5891 4.319359 6.256336 
1 1 1   17   24    5 o   31.596   4.1664   10.453   2.4316   10.395   2.9823   10.569   4.1997   31.926   4.6707   31.267   6.9008 0.6586895 8.332834 
1 1 1   17   24    6 o  138.728   2.7878  195.213   7.5382  195.199   9.6416  195.235   12.091  138.943   3.4696  138.513   4.3644 0.4299927 5.575539 
1 1 1   17   24    7 o   52.765   3.8461   28.945   3.8077   29.624   4.6781   27.612   6.5545   53.953   4.3354   51.577   6.3541 2.375916 7.692184 
1 1 1   17   24    8 o   46.101   3.3688   21.572   3.0898   20.376   4.1234   23.104   4.6659   44.684   4.6140   47.518   4.9097 -2.834229 6.737541 
1 1 1   17   24    9 o   58.059   3.2739   34.368   3.7967   33.274   5.2121   35.605   5.5417   57.094   4.5645   59.025   4.6944 -1.930744 6.547709 
1 1 1   17   24   10 o   87.086   3.0663   77.833   5.3039   85.626   7.3693   69.458   7.6396   91.758   4.0157   82.414   4.6349 9.343956 6.132537 
1 1 1   17   24   11 o   35.141   5.6755   11.303   2.6140   10.700   2.7558   16.716   8.2550   32.381   4.2553   37.900   10.523 -5.519657 11.35110 
1 1 1   17   24   12 o   62.899   4.3283   37.938   4.7740   34.602   5.4581   48.799   9.8484   58.058   4.7006   67.740   7.2693 -9.681465 8.656653 
1 1 1   17   24   13 o   20.509   5.7314   2.2101   1.8880   1.9596   1.9479   6.0913   7.6680   14.723   5.2402   26.295   10.195 -11.57213 11.46286 
1 1 1   17   24   14 o   37.839   5.5784   13.325   2.4755   12.802   2.5854   19.089   8.5834   35.482   3.6432   40.197   10.545 -4.715164 11.15686 
1 1 1   17   24   15 o   45.135   3.0629   20.767   2.5124   20.594   2.9826   21.191   4.6618   45.046   3.3106   45.224   5.1541 -0.1780624 6.125741 
1 1 1   17   24   16 o   73.843   2.5603   54.399   3.5241   52.472   4.2384   58.713   6.3429   71.997   2.9435   75.689   4.1901 -3.691368 5.120652 
1 1 1   17   24   17 o   42.380   3.5271   18.319   2.6879   17.961   3.1615   19.252   5.1054   41.957   3.7675   42.804   5.9638 -0.8465042 7.054129 
1 1 1   17   24   18 o   62.321   2.9696   39.693   3.4400   39.322   4.1544   40.503   6.1352   62.167   3.3413   62.476   4.9101 -0.3084717 5.939170 
1 1 1   17   24   19 o   17.047   4.4379   0.1209   1.7452  -1.2394   1.9183   6.6512   4.2032   9.6251   4.4032   24.469   7.7067 -14.84437 8.875887 
1 1 1   17   24   20 o   74.974   2.9126   56.926   4.1491   54.974   5.0881   60.801   7.1682   73.395   3.4663   76.554   4.6818 -3.158951 5.825283 
1 1 1   17   24   21 o   35.590   3.9929   13.177   2.4839   12.642   2.9138   14.599   4.7516   34.987   4.1641   36.193   6.8142 -1.205627 7.985850 
1 1 1   17   24   22 o   43.782   3.5005   19.506   2.3883   19.126   2.6430   21.196   5.5764   43.316   3.0508   44.247   6.3014 -0.9312439 7.001037 
1 1 1   17   24   23 o   25.233   4.5040   6.7500   1.6153   6.7054   1.7100   7.1198   4.9231   25.579   3.3426   24.888   8.3649 0.6911545 9.008002 
1 1 1   17   24   24 o   60.819   5.8523   41.615   6.6657   39.460   8.0681   46.250   11.831   59.786   6.7475   61.852   9.5639 -2.066647 11.70461 
1 1 1   17   24   25 o   49.639   4.3716   27.022   4.3106   28.011   5.8528   25.848   6.3725   50.923   5.7467   48.356   6.5892 2.567497 8.743107 
1 1 1   17   24   26 o   51.231   4.1287   28.638   4.1549   28.675   5.4117   28.585   6.4847   51.691   5.2347   50.771   6.3862 0.9196281 8.257472 
1 1 1   17   24   27 o   48.210   4.1128   25.556   3.9255   27.736   5.3726   23.060   5.7494   50.781   5.2899   45.639   6.2988 5.142834 8.225504 
1 1 1   17   24   28 o   34.427   5.2448   14.021   3.5907   10.791   5.0009   17.458   5.1588   29.487   8.1918   39.368   6.5520 -9.881237 10.48969 
1 1 1   17   24   29 f   17.928   5.1127   2.6561   2.8175   3.1691   3.6234   1.8716   4.4808   18.197   7.0178   17.659   7.4369 0.5384922 10.22532 
1 1 1   17   24   30 f   27.190   6.2109   9.9355   3.8727   8.0573   6.7794   10.845   4.7183   25.014   9.6097   29.366   7.8712 -4.352900 12.42189 
1 1 1   17   24   31 o   22.036   6.2358   5.2640   3.9083   4.9671   7.5504   5.3726   4.5679   22.550   9.5824   21.522   7.9823 1.027559 12.47158 
1 1 1   17   24   32 o   27.419   8.6101   10.069   5.2516   10.069   5.2516  ?   ?    27.419   8.6101  ?   ?       ?      ? 
1 1 1   17   24   33 o   16.661   5.1381   0.5739   3.3220  -2.1836   4.5238   3.8011   4.8940   14.007   6.5452   19.315   7.9221 -5.307718 10.27612 
1 1 1   17   24   34 o   16.175   4.7561   1.6124   2.7599  -3.6948   5.1277   3.7769   3.2746   14.047   6.6876   18.303   6.7644 -4.255499 9.512215 
1 1 1   17   24   35 o   35.108   4.9855   15.466   3.3183   16.097   5.4818   15.102   4.1688   34.325   8.1051   35.892   5.8075 -1.567047 9.970938 
1 1 1   17   24   36 f   39.203   5.3767   19.198   3.8200   23.243   6.9981   17.481   4.5592   40.062   8.9603   38.343   5.9453 1.719570 10.75334 
1 1 1   17   24   37 o   22.388   4.8188   6.5360   2.6980   2.3789   3.9247   10.261   3.7152   16.505   6.9561   28.270   6.6706 -11.76445 9.637603 
1 1 1   17   25    0 o   16.341   6.0176   4.0664   3.5828   4.0664   3.5828   4.0664   3.5828   16.341   8.5102   16.341   8.5102 -0.000000 0.000000 
1 1 1   17   25    1 o  109.882   3.0151  122.790   6.6211  129.514   9.4676  116.354   9.2632  112.855   4.1946  106.909   4.3323 5.946503 6.030166 
1 1 1   17   25    2 o   18.631   4.7382   2.5131   2.4447   5.3322   3.5127  -0.1348   3.4044   22.540   7.0346   14.722   6.3496 7.818520 9.476441 
1 1 1   17   25    3 o   19.234   4.7735   3.5063   2.2796   2.6868   3.5468   4.0830   2.9755   18.442   6.9896   20.026   6.5032 -1.583969 9.547010 
1 1 1   17   25    4 o   58.242   3.3892   34.758   3.9397   32.963   5.6475   36.460   5.4986   56.723   4.9782   59.761   4.6005 -3.037743 6.778408 
1 1 1   17   25    5 o   65.918   3.1512   44.343   4.1525   45.351   5.8324   43.306   5.9134   66.702   4.3720   65.133   4.5395 1.569580 6.302460 
1 1 1   17   25    6 o   44.610   3.6573   20.552   3.2405   23.148   4.5677   17.920   4.5978   47.544   4.8037   41.676   5.5162 5.867947 7.314652 
1 1 1   17   25    7 o   53.925   3.5896   29.876   3.4060   29.857   3.9718   29.929   6.6209   54.247   3.6609   53.604   6.1757 0.6424637 7.179261 
1 1 1   17   25    8 o   67.236   4.3157   46.172   5.8034   46.172   5.8034  ?   ?    67.236   4.3157  ?   ?       ?      ? 
1 1 1   17   25    9 o   16.341   4.9710   1.2843   2.0950   1.9584   2.1811  -6.7531   7.5308   15.110   5.5282   17.573   8.2633 -2.462389 9.942013 
1 1 1   17   25   10 o   21.693   5.1541   5.1305   2.7272   6.6696   3.0325  -1.3787   6.2364   24.783   6.1415   18.604   8.2790 6.179157 10.30824 
1 1 1   17   25   11 o   26.084   5.8127   7.3930   3.0595   7.7358   3.4375   6.0863   6.7109   26.612   6.5044   25.556   9.6354 1.056185 11.62536 
1 1 1   17   25   12 o   43.955   6.0944   27.594   4.4027   32.600   5.0217   10.957   9.1541   56.377   4.4536   31.533   11.346 24.84449 12.18890 
1 1 1   17   25   13 o   14.106   4.0072   1.1071   1.7380   2.1277   1.9857  -2.2357   3.5937   15.092   5.2988   13.121   6.0127 1.970485 8.014345 
1 1 1   17   25   14 o   46.813   3.4274   23.314   2.9445   24.508   3.5814   20.823   5.1728   49.045   3.6511   44.581   5.8016 4.463398 6.854879 
1 1 1   17   25   15 o   55.772   3.2500   32.058   3.2891   32.087   3.9109   31.987   6.0796   56.163   3.4817   55.381   5.4888 0.7814789 6.499961 
1 1 1   17   25   16 o   57.086   3.0914   33.470   3.2786   33.353   3.9640   33.723   5.8329   57.230   3.4632   56.942   5.1218 0.2885361 6.182775 
1 1 1   17   25   17 o   42.619   3.6584   19.836   2.7392   20.984   3.2494   17.017   5.0919   45.323   3.5847   39.914   6.3785 5.408970 7.316833 
1 1 1   17   25   18 o   45.096   3.2689   19.748   2.5848   18.425   2.9653   23.934   5.2749   42.489   3.4895   47.704   5.5288 -5.214588 6.537869 
1 1 1   17   25   19 o   21.877   4.6516   5.3731   1.9855   5.7323   2.2091   3.8639   4.5282   23.034   4.9381   20.720   7.8846 2.313728 9.303291 
1 1 1   17   25   20 o   73.572   3.1844   58.538   4.3768   63.860   5.4754   49.116   7.2845   78.973   3.4666   68.171   5.3428 10.80167 6.368901 
1 1 1   17   25   21 o   43.008   3.6163   19.287   2.8739   18.890   3.4497   20.187   5.1960   42.724   4.0371   43.293   6.0010 -0.5683556 7.232588 
1 1 1   17   25   22 o   53.020   5.5321   27.424   3.0153   26.571   3.1291   38.523   11.283   51.006   3.0674   55.034   10.631 -4.027355 11.06429 
1 1 1   17   25   23 f   20.297   5.6606   3.1957   1.5215   3.2448   1.5395   1.1310   9.9893   17.302   4.4299   23.292   10.418 -5.990812 11.32115 
1 1 1   17   25   24 o   27.529   5.3081   8.5513   3.3441   14.405   4.8843   3.3857   4.5881   35.287   7.1703   19.770   7.8290 15.51696 10.61629 
1 1 1   17   25   25 o   24.214   6.7299   5.4287   4.0273   9.3778   8.8817   4.4067   4.5185   27.600   10.904   20.829   7.8907 6.771040 13.45983 
1 1 1   17   25   26 o   21.858   6.0263   4.7837   3.9612  -0.3508   7.3998   6.8461   4.6897   19.633   8.8663   24.083   8.1642 -4.449713 12.05268 
1 1 1   17   25   27 o   24.301   6.3362   7.0039   3.9115   6.3818   7.2012   7.2642   4.6587   24.128   9.7148   24.475   8.1372 -0.3471622 12.67243 
1 1 1   17   25   28 o   22.520   6.3737   5.4734   4.3730   1.7935   8.2486   6.9120   5.1575   21.221   9.4803   23.819   8.5218 -2.597359 12.74748 
1 1 1   17   25   29 o   19.024   5.5872   2.1851   3.8529  -3.6323   6.3480   5.5780   4.8480   16.134   7.5867   21.914   8.2043 -5.780369 11.17447 
1 1 1   17   25   30 o   19.195   5.3525   3.5826   2.9229   3.5195   3.5880   3.7071   5.0395   18.517   7.0266   19.873   8.0762 -1.355427 10.70509 
1 1 1   17   25   31 o   18.963   7.3830   3.7212   4.0300   3.7212   4.0300  ?   ?    18.963   7.3830  ?   ?       ?      ? 
1 1 1   17   25   32 o   16.546   5.3224   0.6266   3.1404   1.0051   3.4429  -1.2481   7.6618   14.938   6.4128   18.154   8.4962 -3.216337 10.64471 
1 1 1   17   25   33 o   32.636   5.1857   11.253   3.4217   5.8350   4.1132   23.429   6.1659   21.470   7.6174   43.801   7.0386 -22.33067 10.37144 
1 1 1   17   25   34 o   26.493   9.4051   0.0000   0.0000  ?   ?    10.890   6.2711  ?   ?    26.493   9.4051      ?      ? 
1 1 1   17   25   35 o   31.357   6.5227   14.395   4.0482   17.361   7.9965   13.373   4.6941   31.080   10.660   31.634   7.5199 -0.5538330 13.04544 
1 1 1   17   25   36 o   21.263   5.2372   6.0818   2.7469   5.4531   4.0454   6.6196   3.7418   20.345   7.5187   22.181   7.2926 -1.835800 10.47440 
1 1 1   17   26    0 o   69.350   3.2013   49.261   6.2246   49.261   6.2246   49.261   6.2246   69.350   4.5273   69.350   4.5273 -0.000000 0.000000 
1 1 1   17   26    1 o   53.304   3.5472   29.371   3.7563   32.964   5.2895   25.716   5.3353   56.710   4.6636   49.898   5.3461 6.811703 7.094390 
1 1 1   17   26    2 o   33.639   4.6365   12.207   3.0040   11.818   4.1219   12.647   4.3873   33.088   6.4590   34.189   6.6537 -1.100285 9.273032 
1 1 1   17   26    3 f   43.893   4.9851   19.975   3.8593   19.064   4.5471   22.322   7.2980   42.961   5.2922   44.825   8.4498 -1.864491 9.970263 
1 1 1   17   26    4 o   33.844   5.5817   14.124   3.5775   16.360   4.1935   8.1438   6.8572   39.793   5.2690   27.894   9.8416 11.89899 11.16332 
1 1 1   17   26    5 o   31.782   5.8455   11.951   3.6195   13.219   4.2743   8.7362   6.8050   35.043   6.3304   28.521   9.8288 6.522036 11.69100 
1 1 1   17   26    6 o   31.751   6.3826   11.325   3.8219   11.512   4.3260   10.660   8.1579   32.451   6.8752   31.051   10.756 1.400719 12.76529 
1 1 1   17   26    7 o   64.273   4.1828   37.150   4.7418   31.384   5.3916   56.842   9.9631   55.214   4.8824   73.333   6.7931 -18.11872 8.365642 
1 1 1   17   26    8 o   39.323   6.1356   16.193   4.8254   16.193   4.8254  ?   ?    39.323   6.1356  ?   ?       ?      ? 
1 1 1   17   26    9 o   44.540   5.2235   19.634   2.9364   19.041   3.1184   24.271   8.7230   43.274   3.6032   45.806   9.8059 -2.532505 10.44695 
1 1 1   17   26   10 o   17.033   4.4978   2.4738   1.9151   2.6601   2.2370   1.9626   3.7054   16.512   5.6387   17.554   7.0090 -1.042465 8.995630 
1 1 1   17   26   11 o   65.449   3.7566   43.347   4.8308   51.045   7.7697   38.497   6.1679   69.942   5.5544   60.956   5.0593 8.985607 7.513221 
1 1 1   17   26   12 o   26.113   5.1115   7.4538   2.7691   6.2023   3.7385   8.9753   4.1219   23.836   7.2211   28.390   7.2364 -4.554422 10.22296 
1 1 1   17   26   13 o   27.358   4.7167   7.5694   2.4578   5.9724   2.9915   10.887   4.3115   23.373   6.2688   31.342   7.0493 -7.968990 9.433448 
1 1 1   17   26   14 o   36.890   4.2750   15.027   2.8330   15.904   3.4738   13.283   4.8952   39.292   4.4205   34.489   7.3185 4.802872 8.549915 
1 1 1   17   26   15 o   28.407   4.5510   8.9508   2.3165   9.1898   2.6943   8.2734   4.5358   29.810   4.5192   27.005   7.9008 2.805046 9.101956 
1 1 1   17   26   16 o   16.298   4.4573   2.0274   1.7501   2.0648   1.9443   1.8680   4.0166   14.841   5.2401   17.755   7.2120 -2.914433 8.914648 
1 1 1   17   26   17 o   91.690   2.6880   85.888   4.5182   85.423   5.4016   86.973   8.2448   91.731   2.9443   91.649   4.4980 0.8106995E-01 5.375917 
1 1 1   17   26   18 o   47.763   3.5548   22.732   2.9531   21.563   3.3858   26.450   6.0372   45.836   3.6933   49.689   6.0750 -3.853065 7.109596 
1 1 1   17   26   19 o   63.951   3.3907   43.939   3.9698   45.838   4.8131   39.898   7.0206   66.806   3.6023   61.097   5.7455 5.709000 6.781379 
1 1 1   17   26   20 o   54.057   3.5827   32.553   3.4707   35.375   4.2086   26.554   6.1363   58.647   3.5881   49.467   6.2024 9.179565 7.165482 
1 1 1   17   26   21 o   71.699   3.4569   54.212   4.9564   54.124   6.9499   54.302   7.0706   71.671   4.8484   71.728   4.9288 -0.5640411E-01 6.913766 
1 1 1   17   26   22 o   67.561   3.1256   47.510   4.1715   46.346   5.4616   49.141   6.4628   66.785   4.0889   68.338   4.7286 -1.552330 6.251282 
1 1 1   17   26   23 o   20.393   6.4922   1.0221   1.6558   0.8282   1.6727   10.458   11.667   11.738   4.7003   29.048   12.104 -17.31007 12.98434 
1 1 1   17   26   24 o   40.754   6.4104   19.454   4.8084   24.913   8.6529   17.015   5.7836   43.770   10.085   37.738   7.9158 6.031582 12.82071 
1 1 1   17   26   25 o   59.600   4.0327   38.851   4.6663   39.349   5.9724   38.072   7.4763   60.724   4.9177   58.476   6.3927 2.247990 8.065386 
1 1 1   17   26   26 o   26.003   7.7246   8.2430   4.3063   8.2430   4.3063  ?   ?    26.003   7.7246  ?   ?       ?      ? 
1 1 1   17   26   27 o   26.394   5.9377   8.8104   3.4954   8.7165   4.5389   8.9472   5.4794   26.432   7.9465   26.355   8.8248 0.7672501E-01 11.87537 
1 1 1   17   26   28 o   29.485   5.5195   9.9459   3.6846   18.663   5.7556   3.8926   4.7962   39.051   7.6418   19.918   7.9662 19.13286 11.03897 
1 1 1   17   26   29 o   31.796   7.7498   12.627   4.8902   12.627   4.8902  ?   ?    31.796   7.7498  ?   ?       ?      ? 
1 1 1   17   26   30 o   22.948   7.1600   4.9904   4.7748   5.0557   5.0203   4.3707   15.459   21.091   8.2343   24.805   11.716 -3.714380 14.31999 
1 1 1   17   26   31 o   44.219   5.5514   23.815   4.4303   21.951   5.3030   28.123   8.0612   43.440   6.1038   44.997   9.2745 -1.556595 11.10286 
1 1 1   17   26   32 o   35.671   5.6888   16.803   3.8415   16.918   4.7863   16.596   6.4401   37.319   6.6518   34.023   9.2306 3.295471 11.37759 
1 1 1   17   26   33 f   55.485   5.7351   40.529   6.2766   41.832   9.6738   39.582   8.2486   55.087   8.7806   55.884   7.3801 -0.7972336 11.47018 
1 1 1   17   26   34 o   28.998   9.5905   0.0000   0.0000  ?   ?    13.611   6.4714  ?   ?    28.998   9.5905      ?      ? 
1 1 1   17   26   35 o   12.892   4.3698  -3.9017   3.1685  -5.1031   4.1285  -2.1799   4.9425   11.525   5.6094   14.259   6.7020 -2.734287 8.739681 
1 1 1   17   27    0 o   45.256   6.6156   23.776   7.4771   23.776   7.4771   23.776   7.4771   45.256   9.3559   45.256   9.3559 -0.000000 0.000000 
1 1 1   17   27    1 o   23.162   6.4231   2.8199   4.5729   8.2015   6.9583  -1.2714   6.0670   27.926   9.9077   18.397   8.1770 9.529320 12.84621 
1 1 1   17   27    2 o   28.066   6.7090   8.5117   4.4798   7.6519   6.1663   9.4728   6.5191   26.911   9.3482   29.222   9.6258 -2.310740 13.41807 
1 1 1   17   27    3 o   24.379   6.7114   5.0426   4.6541   5.9252   5.8375   3.5030   7.7101   24.691   9.0431   24.067   9.9194 0.6248722 13.42282 
1 1 1   17   27    4 o   87.938   4.7231   81.485   8.2681   78.547   11.093   85.158   12.401   86.342   6.4240   89.534   6.9255 -3.191551 9.446224 
1 1 1   17   27    5 o   39.949   5.3601   17.781   3.8817   16.496   6.8541   18.387   4.7097   37.885   9.1382   42.013   5.6051 -4.127148 10.72025 
1 1 1   17   27    6 o   93.801   3.7574   89.979   6.6937   95.902   11.560   86.991   8.2102   95.573   6.0477   92.028   4.4607 3.545685 7.514824 
1 1 1   17   27    7 o   87.398   4.0465   79.087   6.5100   81.953   11.833   77.844   7.7958   87.781   6.7402   87.016   4.4795 0.7647552 8.092989 
1 1 1   17   27    8 o   48.234   6.3811   27.868   5.7629   19.131   8.9050   34.163   7.5593   39.776   10.882   56.693   6.6669 -16.91623 12.76222 
1 1 1   17   27    9 o   17.160   5.4846  -1.3530   3.6307  -3.2248   7.1510  -0.7030   4.2143   18.675   8.5258   15.645   6.9016 3.029908 10.96916 
1 1 1   17   27   10 f   34.767   7.7593   0.0000   0.0000  ?   ?    13.562   5.2571  ?   ?    34.767   7.7593      ?      ? 
1 1 1   17   27   11 f   46.817   3.8931   23.654   3.4881   26.336   4.5142   19.680   5.4949   50.568   4.4635   43.066   6.3797 7.502285 7.786129 
1 1 1   17   27   12 o   48.717   5.2740   26.382   4.5157   25.383   8.2115   26.815   5.4066   46.805   9.0967   50.630   5.3394 -3.825050 10.54795 
1 1 1   17   27   13 o   18.169   4.6735   2.2008   2.1876   0.5689   2.6747   5.4985   3.8021   13.786   5.7729   22.551   7.3511 -8.765471 9.346925 
1 1 1   17   27   14 o   70.164   3.2670   51.251   4.5325   52.843   6.0382   49.196   6.8601   71.623   4.2152   68.704   4.9925 2.918678 6.533991 
1 1 1   17   27   15 o   53.493   3.4162   30.480   3.4896   32.526   4.4300   27.134   5.6646   56.269   3.9364   50.717   5.5845 5.552872 6.832474 
1 1 1   17   27   16 o   69.990   3.0832   51.133   4.1430   52.146   5.2162   49.401   6.8188   71.302   3.6578   68.679   4.9643 2.622589 6.166326 
1 1 1   17   27   17 o   29.383   4.6709   9.8352   2.6047   10.219   3.2649   9.1626   4.3200   30.617   5.5348   28.149   7.5258 2.468025 9.341890 
1 1 1   17   27   18 o   72.287   3.6541   55.838   4.7136   56.603   5.5737   53.919   8.8320   74.100   3.7609   70.473   6.2662 3.627533 7.308250 
1 1 1   17   27   19 o   20.185   5.0723   3.9343   2.2471   3.6807   2.5415   4.8425   4.8096   18.527   6.0096   21.843   8.1729 -3.316015 10.14457 
1 1 1   17   27   20 o   55.582   3.6509   32.535   3.2514   32.381   3.6456   33.136   7.1882   56.231   3.2417   54.932   6.5428 1.298504 7.301794 
1 1 1   17   27   21 o   20.402   5.2562   4.0946   2.5557   3.7833   2.9917   4.9352   4.9165   18.920   6.5173   21.884   8.2483 -2.963217 10.51232 
1 1 1   17   27   22 o   32.520   4.1307   11.057   2.6866   11.057   2.6866  ?   ?    32.520   4.1307  ?   ?       ?      ? 
1 1 1   17   27   23 o   19.139   4.7022   2.7621   1.7129   2.0669   1.8617   6.5967   4.3721   14.545   5.1284   23.733   7.8829 -9.188286 9.404312 
1 1 1   17   27   24 o   32.771   3.4021   8.7396   1.6851   7.5411   1.8135   16.316   4.5597   27.030   3.3546   38.512   5.9198 -11.48212 6.804234 
1 1 1   17   27   25 o   26.242   5.7069   8.5473   3.2819   8.4014   4.7752   8.6780   4.5181   25.973   8.2188   26.510   7.9198 -0.5368805 11.41373 
1 1 1   17   27   26 o   15.768   4.8454   0.2285   2.9814  -3.0396   4.7681   2.3265   3.8203   14.232   6.6681   17.304   7.0320 -3.072369 9.690863 
1 1 1   17   27   27 o   28.940   5.8302   10.824   3.5596   11.932   4.9120   9.5979   5.1656   30.751   7.9358   27.129   8.5434 3.621857 11.66050 
1 1 1   17   27   28 o   57.192   6.5210   40.077   5.8741   38.319   6.6266   46.526   12.692   58.672   5.6472   55.712   11.756 2.959293 13.04205 
1 1 1   17   27   29 o   24.608   8.1947   7.8751   4.7248   7.8751   4.7248  ?   ?    24.608   8.1947  ?   ?       ?      ? 
1 1 1   17   27   30 o   13.631   4.5163  -2.4910   3.0618  -3.2113   4.0450  -1.5247   4.6851   12.590   5.9683   14.671   6.7800 -2.081330 9.032637 
1 1 1   17   27   31 f   19.198   5.1835   2.1694   2.9341  -1.2892   3.6206   8.7861   5.0079   13.131   6.0247   25.264   8.4367 -12.13340 10.36697 
1 1 1   17   27   32 o   16.458   5.4140  -1.1993   3.9867   1.6030   7.1031  -2.4880   4.8169   18.831   8.5691   14.086   6.6193 4.745338 10.82793 
1 1 1   17   27   33 o   35.453   6.8962   21.006   5.2941   16.350   8.4276   24.041   6.8043   29.476   10.859   41.431   8.5038 -11.95552 13.79231 
1 1 1   17   27   34 o   22.612   5.1915   3.4627   3.6481  -5.5566   4.8412   15.313   5.5493   12.468   6.0696   32.757   8.4243 -20.28942 10.38310 
1 1 1   17   28    0 o   17.327   6.7121   4.6208   4.6397   4.6208   4.6397   4.6208   4.6397   17.327   9.4924   17.327   9.4924 -0.000000 0.000000 
1 1 1   17   28    1 o   28.319   5.9461   9.0449   3.6150   9.4236   5.0796   8.6562   5.1460   28.873   8.3333   27.765   8.4842 1.107918 11.89220 
1 1 1   17   28    2 o   78.071   4.1837   64.146   6.5053   57.990   9.2312   70.219   9.1690   74.142   6.2253   82.000   5.5909 -7.858170 8.367349 
1 1 1   17   28    3 o   24.645   5.7797   6.4594   3.3034   7.1926   5.0026   5.8925   4.3988   25.694   8.4322   23.597   7.9069 2.096428 11.55945 
1 1 1   17   28    4 f   51.360   4.1351   27.613   4.1150   27.833   6.6997   27.480   5.2145   51.227   6.5392   51.494   5.0632 -0.2665405 8.270294 
1 1 1   17   28    5 o   65.195   3.9862   44.377   5.1052   44.681   8.0049   44.168   6.6281   65.117   6.1466   65.273   5.0772 -0.1563644 7.972357 
1 1 1   17   28    6 o   68.090   3.4129   47.623   4.6299   42.409   6.2974   53.756   6.8305   64.016   4.9186   72.163   4.7327 -8.146614 6.825739 
1 1 1   17   28    7 o   52.988   3.7073   28.621   3.8843   23.743   5.1153   35.263   5.9696   47.719   5.3598   58.258   5.1234 -10.53830 7.414612 
1 1 1   17   28    8 o   59.977   4.0568   36.384   4.5972   33.641   5.5630   42.290   8.1639   56.952   4.8839   63.003   6.4790 -6.050571 8.113619 
1 1 1   17   28    9 o   57.312   4.9268   35.510   5.6306   32.552   7.9544   38.481   7.9715   54.731   7.2669   59.893   6.6547 -5.162823 9.853556 
1 1 1   17   28   10 o   41.372   5.1648   20.158   3.4542   21.353   3.9767   16.487   6.9709   45.481   4.3719   37.263   9.3587 8.217846 10.32951 
1 1 1   17   28   11 o   19.883   5.5318   3.1477   3.0265   3.4927   3.5555   2.2399   5.7672   19.288   7.0581   20.479   8.5198 -1.190363 11.06367 
1 1 1   17   28   12 o   34.051   4.5827   11.981   2.5277   11.487   2.8403   13.864   5.5423   33.378   4.2548   34.724   8.1178 -1.346531 9.165308 
1 1 1   17   28   13 o   40.599   4.5450   17.822   3.3207   17.658   4.0084   18.182   5.9288   41.142   4.8715   40.056   7.6744 1.085903 9.089946 
1 1 1   17   28   14 o   12.056   4.0238  -2.0411   1.8373  -2.1247   2.0195  -1.6395   4.4254   9.0503   4.2626   15.061   6.8261 -6.010792 8.047700 
1 1 1   17   28   15 o   45.827   4.0737   22.331   3.2288   22.221   3.7368   22.654   6.4141   46.362   4.0300   45.292   7.0808 1.069984 8.147326 
1 1 1   17   28   16 o   61.629   3.9646   42.192   3.9137   43.506   4.4344   37.558   8.3241   65.141   3.4037   58.117   7.1615 7.023415 7.929193 
1 1 1   17   28   17 o   13.344   4.2844  -2.2223   2.0131  -3.2597   2.2652   1.6756   4.3909   8.8732   4.2788   17.814   7.4241 -8.941011 8.568898 
1 1 1   17   28   18 o   24.609   5.2342   6.4192   2.4354   5.9699   2.7506   8.0491   5.2391   23.092   5.9265   26.127   8.6292 -3.034567 10.46837 
1 1 1   17   28   19 o   47.276   3.6727   24.998   3.0106   26.557   3.5575   21.064   5.6511   50.792   3.5020   43.760   6.4570 7.032093 7.345493 
1 1 1   17   28   20 o   15.961   4.5681   1.7964   1.9741   1.9392   2.2197   1.2561   4.3176   14.814   5.5505   17.107   7.2569 -2.292406 9.136190 
1 1 1   17   28   21 o   33.716   3.9046   11.829   2.6329   11.829   2.6329  ?   ?    33.716   3.9046  ?   ?       ?      ? 
1 1 1   17   28   22 o   19.497   5.5621   3.1667   3.3116   2.3371   5.4095   3.6640   4.1882   19.413   8.1733   19.580   7.5463 -0.1672344 11.12424 
1 1 1   17   28   23 o   22.220   4.8343   4.7969   1.7907   4.4193   1.9227   7.2675   4.9183   19.960   4.8559   24.481   8.3608 -4.521303 9.668645 
1 1 1   17   28   24 o   16.177   4.4485   2.2842   1.5228   2.4208   1.6053   1.0570   4.8125   15.025   4.7665   17.329   7.5126 -2.303830 8.897096 
1 1 1   17   28   25 o   22.195   5.9114   5.6834   3.6001   4.6798   5.1707   6.6278   5.0156   21.078   8.3224   23.311   8.3974 -2.232992 11.82283 
1 1 1   17   28   26 o   19.956   6.4899  -0.5571   4.2035  -2.0339   4.5689   7.5822   10.726   14.481   6.6932   25.432   11.121 -10.95170 12.97983 
1 1 1   17   28   27 o   37.908   7.8856   19.290   5.2303   17.705   5.6827   28.072   13.377   37.766   7.7895   38.049   13.713 -0.2834511 15.77112 
1 1 1   17   28   28 o   17.557   5.3605   1.3821   3.4915  -0.6261   4.8361   3.5684   5.0459   15.663   7.1123   19.451   8.0221 -3.787693 10.72100 
1 1 1   17   28   29 o   17.148   5.2528   1.7854   3.2844   2.7499   3.9636  -0.3285   5.8676   17.427   7.1355   16.869   7.7104 0.5581303 10.50553 
1 1 1   17   28   30 o   14.552   4.6564  -1.3711   2.7564  -3.2354   3.3789   2.3376   4.7657   11.316   5.4000   17.787   7.5874 -6.471340 9.312815 
1 1 1   17   28   31 o   20.578   5.9771   4.4780   3.9114   8.4594   6.2964   1.9761   4.9913   23.789   9.2352   17.367   7.5903 6.422071 11.95415 
1 1 1   17   28   32 o   19.310   5.9192   3.8461   4.1460   2.4649   7.3720   4.4850   5.0141   19.153   8.7194   19.468   8.0075 -0.3149948 11.83837 
1 1 1   17   28   33 o   58.410   4.1522   38.592   4.7097   32.726   5.8638   49.254   7.9059   52.970   5.5350   63.851   6.1909 -10.88063 8.304436 
1 1 1   17   29    0 o   11.364   5.4189  -1.3606   4.8602  -1.3606   4.8602  -1.3606   4.8602   11.364   7.6635   11.364   7.6635 -0.000000 0.000000 
1 1 1   17   29    1 o   20.445   5.9193   2.1885   3.9076   0.2307   5.3375   4.4498   5.7364   18.220   7.9056   22.671   8.8121 -4.450773 11.83853 
1 1 1   17   29    2 o   29.006   6.0224   8.1838   3.7559   4.5611   4.6097   15.339   6.4786   21.791   8.0306   36.221   8.9771 -14.42973 12.04482 
1 1 1   17   29    3 o   21.829   5.9769   3.6776   3.5589   2.4671   4.3714   6.0572   6.1290   18.974   7.5983   24.685   9.2281 -5.710848 11.95371 
1 1 1   17   29    4 o   42.643   5.2389   20.627   3.8254   21.313   4.5070   18.858   7.2345   45.242   4.9811   40.045   9.2180 5.196281 10.47771 
1 1 1   17   29    5 o   87.248   3.4494   73.299   5.4934   65.670   6.4220   94.108   10.606   79.959   4.0158   94.537   5.6095 -14.57813 6.898791 
1 1 1   17   29    6 f   51.518   4.2012   30.060   3.9706   35.357   5.0559   21.536   6.4139   58.545   4.3180   44.491   7.2081 14.05351 8.402443 
1 1 1   17   29    7 o   42.309   5.4603   22.727   3.9014   26.409   4.6552   14.036   7.1513   50.490   4.6101   34.129   9.8998 16.36127 10.92056 
1 1 1   17   29    8 o   37.563   5.8743   15.861   4.2344   14.095   5.4464   18.560   6.7329   35.125   7.9388   40.000   8.6605 -4.875549 11.74860 
1 1 1   17   29    9 o   28.354   6.3185   8.8606   4.3890   14.080   6.1756   3.5340   6.2390   34.582   8.8831   22.126   8.9881 12.45582 12.63702 
1 1 1   17   29   10 o   28.597   6.4519   9.5856   4.1644   9.9750   5.6974   9.1389   6.1022   29.140   8.9318   28.054   9.3129 1.085320 12.90381 
1 1 1   17   29   11 o   55.589   3.8534   33.337   4.0725   35.134   5.1281   30.267   6.7012   58.185   4.4067   52.993   6.3227 5.192154 7.706787 
1 1 1   17   29   12 o   38.157   4.6439   15.601   3.4304   13.292   4.4444   19.004   5.3954   34.462   6.6868   41.851   6.4459 -7.389263 9.287812 
1 1 1   17   29   13 o   28.162   4.5076   9.8126   2.4706   11.868   3.0075   5.5454   4.3329   33.744   4.4563   22.579   7.8369 11.16524 9.015271 
1 1 1   17   29   14 o   16.396   4.8215   1.0744   2.6894   2.6079   3.6509  -0.7451   3.9768   17.922   7.0170   14.870   6.6144 3.052112 9.643058 
1 1 1   17   29   15 o   19.258   5.0805   3.3347   2.4959   2.7278   3.0429   4.5824   4.3630   17.326   6.4973   21.191   7.8124 -3.864473 10.16109 
1 1 1   17   29   16 o   45.894   3.8785   23.630   3.2357   25.830   3.9735   19.301   5.5747   49.927   3.9793   41.861   6.6586 8.065773 7.757029 
1 1 1   17   29   17 o   71.033   2.8989   53.025   3.8456   54.103   4.7041   50.854   6.6776   72.650   3.2375   69.417   4.8097 3.232567 5.797846 
1 1 1   17   29   18 o   13.522   4.2229  -0.2020   1.9510  -0.3775   2.2490   0.3319   3.9220   11.432   5.0426   15.612   6.7754 -4.180031 8.445901 
1 1 1   17   29   19 o   65.753   2.8985   43.753   3.5667   41.279   4.2908   49.285   6.4162   63.286   3.3900   68.220   4.7026 -4.933804 5.797098 
1 1 1   17   29   20 o   35.587   4.1787   13.359   2.6962   12.274   3.2219   15.894   4.9252   34.018   4.7356   37.156   6.8862 -3.137966 8.357337 
1 1 1   17   29   21 f   21.705   6.8391   1.6988   2.1106   1.4085   2.1392   12.306   12.932   13.692   5.3691   29.717   12.580 -16.02553 13.67823 
1 1 1   17   29   22 o   21.084   5.2488   5.1874   2.7367   6.1070   3.1519   2.3696   5.5171   22.848   6.5544   19.320   8.1999 3.528208 10.49752 
1 1 1   17   29   23 o   18.081   4.4388   3.7340   2.1023   5.0050   2.3331  -1.7555   4.8486   20.968   5.4964   15.194   6.9714 5.774334 8.877586 
1 1 1   17   29   24 o   29.124   6.1501   10.835   2.2929   10.953   2.3277   6.9836   13.320   32.375   3.5948   25.873   11.763 6.502281 12.30019 
1 1 1   17   29   25 o   28.036   7.5576   8.0607   4.7878   5.2675   5.2976   20.515   11.186   21.685   8.4602   34.387   12.526 -12.70194 15.11518 
1 1 1   17   29   26 o   59.255   6.7833   45.135   6.0866   44.252   6.8276   48.555   13.434   63.192   5.4022   55.317   12.445 7.874817 13.56667 
1 1 1   17   29   27 o   26.732   5.7383   9.4396   3.3335   10.160   4.8349   8.7871   4.6023   27.656   8.1782   25.808   8.0516 1.848398 11.47654 
1 1 1   17   29   28 o   17.934   5.4103   2.4230   3.4430   3.5827   4.8778   1.2715   4.8605   18.985   7.8629   16.883   7.4337 2.101322 10.82058 
1 1 1   17   29   29 o   19.391   5.7504   3.4806   3.8603   0.7938   6.1607   5.2174   4.9533   17.925   8.0927   20.856   8.1717 -2.931202 11.50078 
1 1 1   17   29   30 o   29.128   7.1469   13.270   5.0212   19.831   8.2600   9.4251   6.3238   33.635   10.826   24.621   9.3326 9.014225 14.29371 
1 1 1   17   29   31 o   20.082   5.7016   4.4956   3.1715   3.3789   3.7192   7.4719   6.0716   17.616   7.0257   22.548   8.9818 -4.932484 11.40321 
1 1 1   17   29   32 o   38.680   5.0234   18.426   3.7429   14.751   4.7771   24.268   6.0234   33.433   7.3439   43.928   6.8560 -10.49490 10.04680 
1 1 1   17   30    0 o   78.391   3.4577   63.408   7.6049   63.408   7.6049   63.408   7.6049   78.391   4.8899   78.391   4.8899 -0.000000 0.000000 
1 1 1   17   30    1 o   43.011   4.4212   19.557   3.6361   19.102   4.5106   20.399   6.1449   42.693   5.2826   43.329   7.0909 -0.6363068 8.842342 
1 1 1   17   30    2 o   52.983   3.8369   29.734   3.9109   30.441   4.9467   28.555   6.3870   54.205   4.5629   51.760   6.1699 2.445900 7.673815 
1 1 1   17   30    3 o   18.709   5.2213  -0.3577   3.2996  -5.3757   4.3074   6.7686   5.1331   12.536   6.0094   24.883   8.5402 -12.34724 10.44258 
1 1 1   17   30    4 o   66.484   3.6653   46.643   4.8311   50.042   6.5922   42.699   7.1006   69.361   4.7520   63.606   5.5817 5.755028 7.330572 
1 1 1   17   30    5 o   16.921   5.0967   0.5010   3.1261   2.3854   3.9390  -2.7051   5.1380   18.205   7.2398   15.638   7.1758 2.566618 10.19349 
1 1 1   17   30    6 f   44.686   4.2942   21.178   3.8218   19.110   5.1447   23.724   5.7089   42.266   6.0861   47.106   6.0597 -4.840221 8.588403 
1 1 1   17   30    7 o   29.223   5.7702   9.9439   3.5189   8.5975   4.8972   11.381   5.0596   27.207   8.2692   31.239   8.0500 -4.031771 11.54047 
1 1 1   17   30    8 o   17.303   5.1245   1.2547   3.0174   2.5903   3.8055  -1.0069   4.9520   18.186   7.1526   16.421   7.3404 1.764814 10.24895 
1 1 1   17   30    9 o   61.345   4.0621   40.219   4.4941   40.255   5.3344   40.132   8.3421   62.268   4.2834   60.422   6.9032 1.845871 8.124151 
1 1 1   17   30   10 o   38.339   5.3933   16.882   3.9331   16.254   6.3832   17.266   4.9936   36.769   8.7871   39.910   6.2561 -3.141624 10.78668 
1 1 1   17   30   11 o   18.506   5.2903   0.9623   3.0491  -1.5555   3.7685   5.7356   5.1887   13.798   6.2690   23.214   8.5234 -9.415593 10.58061 
1 1 1   17   30   12 o   52.963   4.0130   30.905   4.0316   33.284   5.1091   26.979   6.5636   56.394   4.5298   49.533   6.6255 6.861362 8.025966 
1 1 1   17   30   13 o   31.775   4.9035   11.047   3.2229   5.5406   4.2792   18.265   4.8990   22.447   7.7885   41.103   5.9594 -18.65547 9.806905 
1 1 1   17   30   14 o   46.007   4.6049   23.770   4.0343   28.056   5.5908   19.115   5.8273   51.237   5.4559   40.777   7.4197 10.45980 9.209707 
1 1 1   17   30   15 o   16.579   4.9803   0.9079   2.8730   0.1488   3.8751   1.8344   4.2813   15.416   6.7132   17.743   7.3585 -2.326281 9.960695 
1 1 1   17   30   16 o   18.745   4.8422   3.4265   2.2504   3.1415   2.7325   4.0275   3.9675   17.545   6.2103   19.946   7.4310 -2.400488 9.684355 
1 1 1   17   30   17 o   44.344   4.4578   24.272   3.3558   29.990   4.2468   14.766   5.4755   53.654   3.9576   35.033   7.9890 18.62124 8.915516 
1 1 1   17   30   18 o   47.744   3.6588   26.678   3.0474   30.560   3.7201   18.759   5.3132   54.431   3.4173   41.056   6.4706 13.37497 7.317576 
1 1 1   17   30   19 o   69.068   3.0597   52.367   3.8231   56.017   4.6370   44.619   6.7561   73.815   3.1409   64.320   5.2519 9.495178 6.119499 
1 1 1   17   30   20 o   37.682   6.9291   19.019   3.2402   19.072   3.3351   18.127   13.678   42.691   3.9061   32.673   13.296 10.01852 13.85813 
1 1 1   17   30   21 o   80.484   3.0882   68.361   4.5316   67.800   5.4034   69.692   8.3205   80.899   3.3396   80.070   5.1958 0.8294601 6.176460 
1 1 1   17   30   22 o   34.838   6.5661   17.301   2.9197   17.511   2.9863   12.764   13.902   40.928   3.6482   28.748   12.615 12.17963 13.13215 
1 1 1   17   30   23 o   18.912   6.1677   1.6817   1.7596   1.6408   1.7760   3.8668   12.982   13.397   4.9756   24.427   11.287 -11.02981 12.33536 
1 1 1   17   30   24 o   14.074   4.7574   0.5915   1.5047   0.9606   1.5156 -24.7351   12.555   11.507   4.5176   16.641   8.3738 -5.134434 9.514711 
1 1 1   17   30   25 o   15.804   4.2091   1.8514   1.1601   1.6681   1.2137   3.7901   3.9469   12.644   4.1534   18.964   7.3223 -6.320948 8.418213 
1 1 1   17   30   26 o   21.410   5.6398   5.7238   3.2487   4.9943   4.9460   6.2773   4.3084   20.661   8.1453   22.159   7.8027 -1.497686 11.27955 
1 1 1   17   30   27 o   20.182   5.7925   4.6658   3.6840  -0.3906   7.8974   6.0722   4.1650   18.627   8.6823   21.736   7.6699 -3.108917 11.58492 
1 1 1   17   30   28 o   20.621   5.7947   2.9893   3.5079   10.361   6.3519  -0.2457   4.2077   26.373   9.4551   14.868   6.7017 11.50496 11.58930 
1 1 1   17   30   29 o   26.080   6.7364   11.068   4.6409   9.3461   6.7506   12.611   6.3907   24.194   9.5230   27.966   9.5305 -3.772181 13.47289 
1 1 1   17   30   30 o   21.116   5.8728   5.8093   3.4981   5.2048   4.2974   6.9964   6.0224   20.116   7.6733   22.116   8.8927 -1.999716 11.74567 
1 1 1   17   30   31 o   17.618   5.4511   1.9465   3.5095   0.2073   4.3654   5.1248   5.9011   15.044   6.8010   20.193   8.5208 -5.149246 10.90216 
1 1 1   17   31    0 o   48.521   3.8426   25.106   5.1592   25.106   5.1592   25.106   5.1592   48.521   5.4343   48.521   5.4343 -0.000000 0.000000 
1 1 1   17   31    1 o   25.186   5.1521   7.0338   3.0485   2.6687   4.3606   11.207   4.2635   18.956   7.5898   31.417   6.9693 -12.46169 10.30413 
1 1 1   17   31    2 o   39.696   4.9723   18.239   3.6551   20.194   4.6542   15.093   5.9043   43.667   5.3292   35.725   8.3962 7.941402 9.944644 
1 1 1   17   31    3 o   20.232   5.2577   1.0573   3.1727  -3.4821   3.9772   9.0014   5.2614   12.865   6.0387   27.599   8.6085 -14.73450 10.51531 
1 1 1   17   31    4 o   64.736   3.4945   43.889   4.3956   43.282   5.5821   44.880   7.1310   64.522   4.3257   64.951   5.4896 -0.4284210 6.989092 
1 1 1   17   31    5 o   55.971   4.0917   34.121   4.4896   38.795   6.1149   28.656   6.6128   60.652   5.0410   51.290   6.4465 9.362144 8.183479 
1 1 1   17   31    6 o   50.117   4.1839   27.138   4.1738   29.157   5.8067   24.980   6.0036   52.264   5.5552   47.970   6.2577 4.294094 8.367752 
1 1 1   17   31    7 o   25.760   5.5624   6.9211   3.0765   4.7348   3.7965   11.102   5.2502   21.058   7.3333   30.462   8.3656 -9.403143 11.12476 
1 1 1   17   31    8 o   44.212   4.3139   22.420   3.4698   28.397   4.6874   15.174   5.1609   52.110   4.4976   36.313   7.3628 15.79658 8.627799 
1 1 1   17   31    9 o   29.626   5.4808   10.327   3.2448   10.386   4.1747   10.239   5.1570   30.043   7.0596   29.208   8.3856 0.8349991 10.96158 
1 1 1   17   31   10 o   36.742   6.1965   16.764   4.5733   20.564   6.2314   12.328   6.7330   42.168   7.6725   31.315   9.7324 10.85221 12.39298 
1 1 1   17   31   11 o   68.558   3.4734   50.947   4.5341   54.962   5.7658   44.439   7.3397   72.830   3.9584   64.286   5.7086 8.543625 6.946774 
1 1 1   17   31   12 o   63.594   3.5559   42.684   4.3846   41.962   5.5479   43.884   7.1560   63.325   4.3806   63.864   5.6026 -0.5389137 7.111823 
1 1 1   17   31   13 o   33.760   5.5747   13.879   3.6890   15.315   4.8621   11.932   5.6633   36.528   6.9069   30.993   8.7525 5.534691 11.14950 
1 1 1   17   31   14 o   23.841   5.6813   6.6470   3.2112   6.2596   4.4859   7.0542   4.5990   23.272   7.9839   24.411   8.0848 -1.139494 11.36257 
1 1 1   17   31   15 o   34.191   4.8740   13.518   3.1990   13.709   4.2899   13.278   4.8011   34.776   6.4082   33.606   7.3456 1.170128 9.748001 
1 1 1   17   31   16 o   16.560   4.9101   1.1486   2.7722  -0.2029   3.8176   2.6563   4.0322   14.902   6.5720   18.219   7.2968 -3.316582 9.820115 
1 1 1   17   31   17 o   31.623   4.8429   11.572   2.8998   11.320   3.6591   11.998   4.7547   31.666   5.9955   31.581   7.6071 0.8519745E-01 9.685754 
1 1 1   17   31   18 o   45.631   3.4497   21.418   2.9545   19.784   3.5539   25.074   5.3163   43.384   4.0958   47.877   5.5520 -4.493065 6.899346 
1 1 1   17   31   19 o   14.073   4.8294  -1.3275   2.2322  -0.8652   2.3127  -7.6206   8.5326   10.957   4.9519   17.190   8.2929 -6.233273 9.658882 
1 1 1   17   31   20 o   28.813   6.6076   9.8795   2.8819   9.8906   2.9449   9.6289   14.015   30.264   4.8653   27.362   12.287 2.902601 13.21513 
1 1 1   17   31   21 o   24.341   6.2294   6.7256   2.5031   6.8889   2.5455   1.9452   13.772   24.659   5.3132   24.022   11.269 0.6368065 12.45872 
1 1 1   17   31   22 o   23.757   7.0650   3.9360   2.6156   3.5042   2.6659   15.056   13.529   17.860   6.1522   29.653   12.720 -11.79265 14.13006 
1 1 1   17   31   23 f   34.628   4.7547   13.868   3.0437   13.256   3.7120   15.124   5.3173   34.603   5.3637   34.654   7.8524 -0.5080414E-01 9.509446 
1 1 1   17   31   24 o   22.526   4.6736   4.9692   2.0350   3.4885   2.3387   9.5851   4.1291   17.528   5.7654   27.523   7.3572 -9.995428 9.347104 
1 1 1   17   31   25 o   30.096   3.5702   6.5592   1.6515   4.7003   1.7803   18.029   4.4221   20.430   4.4793   39.761   5.5608 -19.33044 7.140497 
1 1 1   17   31   26 o   34.416   6.8238   16.151   4.5405   21.556   8.4905   13.986   5.3734   36.603   10.841   32.229   8.2904 4.374317 13.64757 
1 1 1   17   31   27 o   25.393   6.1841   9.6649   4.1521   5.1985   6.8110   12.306   5.2379   21.150   9.0477   29.636   8.4327 -8.486265 12.36819 
1 1 1   17   31   28 o   13.558   4.3998  -0.7401   2.6552  -0.1848   3.3294  -1.7104   4.4008   13.305   5.9811   13.811   6.4545 -0.5064220 8.799615 
1 1 1   17   31   29 o   15.550   4.9902  -0.5876   3.3221  -2.7820   4.2688   2.7822   5.2900   12.990   6.1453   18.109   7.8641 -5.119119 9.980388 
1 1 1   17   31   30 o   16.097   5.0372   1.2233   3.2056   0.0000   4.3461   2.6828   4.7472   14.801   6.7265   17.393   7.4998 -2.591934 10.07440 
1 1 1   17   32    0 o   65.040   3.2116   43.893   5.8500   43.893   5.8500   43.893   5.8500   65.040   4.5419   65.040   4.5419 -0.000000 0.000000 
1 1 1   17   32    1 o   19.006   5.0935   3.1372   2.6513   2.1215   3.4716   4.5586   4.1068   17.033   6.7895   20.979   7.5946 -3.946468 10.18702 
1 1 1   17   32    2 o   39.609   4.2407   16.980   3.3558   16.063   4.7274   17.911   4.7645   38.455   6.1466   40.763   5.8442 -2.307110 8.481470 
1 1 1   17   32    3 o   22.776   5.7105   5.4884   3.4050   2.8756   4.9565   7.8237   4.6858   19.734   8.0129   25.818   8.1382 -6.084093 11.42091 
1 1 1   17   32    4 o   27.625   5.8534   8.9940   3.4283   8.6469   4.3857   9.5394   5.4970   27.141   7.7144   28.109   8.8055 -0.9678574 11.70672 
1 1 1   17   32    5 o   28.197   4.8514   9.3380   3.4404   16.242   4.5403   0.0280   5.2722   38.813   5.8489   17.582   7.7416 21.23090 9.702712 
1 1 1   17   32    6 o   18.322   5.3643   1.9071   3.1620   1.3579   4.0909   2.7222   4.9838   17.038   7.1373   19.605   8.0100 -2.567610 10.72853 
1 1 1   17   32    7 o   19.819   5.1912   2.6782   2.6419   0.7923   3.1531   7.1224   4.8403   14.848   6.2450   24.790   8.2942 -9.942312 10.38242 
1 1 1   17   32    8 o   16.476   5.0026   0.6057   3.0067   2.0731   3.7250  -2.1380   5.0936   17.268   6.9728   15.685   7.1753 1.582384 10.00525 
1 1 1   17   32    9 o   23.154   5.6049   6.1917   3.0991   6.8899   3.7758   4.7503   5.4252   24.337   7.2338   21.970   8.5635 2.367472 11.20989 
1 1 1   17   32   10 o   18.644   5.3855   1.0429   3.0009  -1.0101   3.5499   6.1834   5.6174   13.699   6.1661   23.589   8.8314 -9.890537 10.77095 
1 1 1   17   32   11 o   27.086   6.4042   9.0960   4.0604   8.9778   6.2318   9.1831   5.3525   26.894   9.3924   27.277   8.7086 -0.3836613 12.80848 
1 1 1   17   32   12 o   68.939   3.6745   51.950   4.9144   56.637   6.4410   45.422   7.6025   73.400   4.3876   64.478   5.8954 8.921707 7.348962 
1 1 1   17   32   13 o   17.961   5.3622   1.6434   3.3214   2.7299   4.2356  -0.0917   5.3524   18.547   7.4577   17.375   7.7067 1.172239 10.72431 
1 1 1   17   32   14 o   74.610   3.3580   60.763   4.8158   66.989   6.2519   51.679   7.5521   80.160   3.8996   69.059   5.4678 11.10088 6.715972 
1 1 1   17   32   15 o   39.084   4.5941   17.641   3.3894   22.922   4.8029   12.403   4.7837   46.071   5.2124   32.097   7.5665 13.97427 9.188137 
1 1 1   17   32   16 o   41.503   4.4129   20.093   3.3961   25.171   4.6531   14.305   4.9679   48.472   4.7998   34.534   7.4066 13.93783 8.825827 
1 1 1   17   32   17 o   16.888   5.6338  -2.0477   3.4433  -2.5293   3.7392   0.6385   8.8317   12.743   5.9529   21.033   9.5666 -8.289845 11.26754 
1 1 1   17   32   18 o   30.842   5.3935   1.5415   2.6648  -1.4204   2.7877   32.919   9.0735   11.557   5.2959   50.127   9.3976 -38.56953 10.78707 
1 1 1   17   32   19 o   34.554   7.1337   14.213   3.3063   13.767   3.4056   21.528   13.794   35.707   4.7688   33.401   13.447 2.306469 14.26738 
1 1 1   17   32   20 o   24.177   6.1343   7.0792   2.7139   7.4332   2.7664  -1.9767   13.992   25.497   5.5783   22.858   10.927 2.638903 12.26855 
1 1 1   17   32   21 o   26.979   5.1777   9.0381   2.5488   9.1627   2.8503   8.5408   5.6942   28.568   5.1793   25.390   8.9672 3.177731 10.35543 
1 1 1   17   32   22 o   42.099   3.5511   17.638   2.6174   15.801   2.9874   23.709   5.4301   38.617   3.8679   45.580   5.9566 -6.963100 7.102278 
1 1 1   17   32   23 o   36.562   4.3484   15.585   2.6288   15.501   3.0322   15.841   5.2752   38.066   3.9828   35.057   7.7313 3.008301 8.696896 
1 1 1   17   32   24 o   28.592   4.7005   10.026   2.3045   10.075   2.6006   9.8509   4.9731   30.502   4.2630   26.682   8.3788 3.820162 9.400914 
1 1 1   17   32   25 o   15.934   4.2801   2.3412   1.4359   2.3019   1.5360   2.6136   4.0431   14.494   4.6690   17.373   7.1748 -2.879398 8.560202 
1 1 1   17   32   26 o   15.063   5.1388  -3.2244   3.0152   3.1999   7.6274  -4.4143   3.2825   19.812   8.9713   10.314   5.0144 9.497217 10.27754 
1 1 1   17   32   27 f   42.207   5.5415   25.495   4.3821   14.805   6.6014   33.916   5.8592   30.279   9.6719   54.136   5.4116 -23.85649 11.08294 
1 1 1   17   32   28 o   23.251   4.8812   2.6851   3.3551   16.872   5.4975  -5.7358   4.2354   35.079   8.0089   11.422   5.5825 23.65648 9.762460 
1 1 1   17   32   29 o   19.592   5.4135   4.9262   3.2324   2.3755   4.7513   7.1240   4.4103   17.004   7.4188   22.180   7.8859 -5.176022 10.82704 
1 1 1   17   33    0 o   28.331   6.1503   10.577   4.2987   10.577   4.2987   10.577   4.2987   28.331   8.6979   28.331   8.6979 -0.000000 0.000000 
1 1 1   17   33    1 o   19.247   5.2047   2.9749   2.6558   5.3853   4.7071   1.8492   3.2168   22.279   8.1242   16.215   6.5078 6.063988 10.40932 
1 1 1   17   33    2 o   22.251   5.1399   4.9590   3.0241   0.4404   4.3048   9.3618   4.2493   16.354   7.0979   28.149   7.4359 -11.79455 10.27971 
1 1 1   17   33    3 o   30.398   5.2257   10.895   3.1496   10.993   4.5187   10.802   4.3925   30.493   7.4605   30.303   7.3193 0.1899509 10.45138 
1 1 1   17   33    4 o   67.942   3.5561   50.090   4.6987   44.414   7.2659   54.169   6.1601   63.995   5.6770   71.890   4.2844 -7.894817 7.112243 
1 1 1   17   33    5 o   60.118   3.2362   38.029   3.8808   36.535   5.2648   39.807   5.7429   58.903   4.4691   61.334   4.6817 -2.431126 6.472337 
1 1 1   17   33    6 o   23.619   5.2543   6.6524   3.0971   9.4832   3.9286   2.0045   5.0339   28.503   6.9456   18.735   7.8860 9.767416 10.50859 
1 1 1   17   33    7 o   20.810   5.6662   4.2575   3.3644   5.2303   4.4147   2.9100   5.1961   21.836   7.8771   19.784   8.1469 2.051373 11.33232 
1 1 1   17   33    8 o   43.646   4.5534   21.618   3.7419   27.378   5.2978   15.884   5.2860   50.508   5.2446   36.785   7.4451 13.72260 9.106859 
1 1 1   17   33    9 o   19.728   5.4878   3.0408   3.0417   1.7847   3.7313   5.5287   5.2515   16.830   6.9126   22.625   8.5253 -5.795527 10.97562 
1 1 1   17   33   10 o   58.288   4.0460   35.752   4.2779   34.041   5.0409   40.156   8.0871   56.838   4.4345   59.739   6.7688 -2.901093 8.092010 
1 1 1   17   33   11 o   20.544   5.9321   2.2422   3.9563   7.3384   6.2657  -1.1369   5.1021   24.900   9.3261   16.189   7.3337 8.711477 11.86419 
1 1 1   17   33   12 o   26.500   5.5527   9.0143   3.4331   11.788   4.3335   4.3398   5.6257   31.632   7.0341   21.368   8.5935 10.26436 11.10532 
1 1 1   17   33   13 o   16.510   5.0832   0.6592   3.1268   1.5413   3.9612  -0.7990   5.0931   16.717   7.0140   16.303   7.3594 0.4135151 10.16645 
1 1 1   17   33   14 o   24.271   6.7201   5.5039   3.7880   4.2632   4.1653   11.436   9.1077   20.098   7.5872   28.445   11.094 -8.346460 13.44020 
1 1 1   17   33   15 o   39.110   6.5959   16.128   4.1562   13.425   4.5748   28.907   9.9453   33.561   7.0406   44.658   11.156 -11.09638 13.19175 
1 1 1   17   33   16 o   32.366   6.9447   11.091   3.9765   8.6379   4.3757   22.726   9.5287   26.279   7.7825   38.452   11.504 -12.17319 13.88946 
1 1 1   17   33   17 o   42.566   6.5298   21.826   4.3622   20.582   4.8121   27.561   10.333   43.067   5.5867   42.065   11.804 1.002079 13.05963 
1 1 1   17   33   18 o   22.091   6.1596   5.6734   3.8951   7.1832   4.1704  -4.6413   10.900   24.058   7.6877   20.124   9.6261 3.933548 12.31921 
1 1 1   17   33   19 o   41.203   4.3840   19.811   3.3198   20.752   4.1711   18.185   5.4833   43.768   4.7650   38.639   7.3602 5.129036 8.768040 
1 1 1   17   33   20 o   26.249   4.7493   9.1399   2.4450   10.156   2.7912   5.7892   5.0683   30.636   4.5554   21.862   8.3350 8.774101 9.498631 
1 1 1   17   33   21 o   24.502   4.8270   7.9843   2.4355   8.8630   2.8349   5.5083   4.7587   27.813   5.2873   21.192   8.0773 6.620682 9.653946 
1 1 1   17   33   22 o   21.469   5.0747   5.8965   2.5324   6.3171   3.0533   4.9695   4.5332   22.628   6.4383   20.309   7.8461 2.319265 10.14948 
1 1 1   17   33   23 o   27.397   4.7080   9.8965   2.4665   10.862   2.8715   7.1786   4.8167   31.552   4.5504   23.241   8.2434 8.311167 9.415976 
1 1 1   17   33   24 o   41.031   5.1194   19.966   3.9113   17.045   4.7501   26.117   6.8928   37.761   6.2896   44.300   8.0792 -6.539143 10.23881 
1 1 1   17   33   25 o   25.128   5.0073   5.8838   1.8869   4.9264   2.0085   13.084   5.5081   20.520   4.9450   29.736   8.7086 -9.216284 10.01460 
1 1 1   17   33   26 o   29.569   5.3889   11.505   3.3348   7.4276   4.4174   16.909   5.0852   23.084   7.9224   36.054   7.3072 -12.96922 10.77773 
1 1 1   17   33   27 o   13.426   4.2796  -1.1782   2.6111  -4.7774   3.8177   1.9851   3.5791   11.099   5.3995   15.754   6.6412 -4.655137 8.559239 
1 1 1   17   34    0 o   39.144   4.7821   17.270   4.8613   17.270   4.8613   17.270   4.8613   39.144   6.7629   39.144   6.7629 -0.000000 0.000000 
1 1 1   17   34    1 o   20.768   5.3747   4.4706   2.9349   5.6644   4.3173   3.4450   4.0018   22.371   7.8172   19.165   7.3785 3.205448 10.74947 
1 1 1   17   34    2 o   32.704   4.8721   12.399   3.1422   10.081   4.5297   14.549   4.3626   28.983   7.6869   36.425   5.9884 -7.441694 9.744208 
1 1 1   17   34    3 o   35.418   5.3229   14.587   3.6326   17.130   5.5645   12.698   4.7955   38.110   7.5696   32.727   7.4857 5.383369 10.64583 
1 1 1   17   34    4 o   25.110   5.7673   7.6396   3.3398   8.4424   4.3416   6.4761   5.2268   26.512   7.7212   23.708   8.5693 2.804214 11.53468 
1 1 1   17   34    5 o   22.342   5.4512   5.7991   3.1495   7.6750   3.8765   2.1561   5.4021   25.455   7.2582   19.229   8.1352 6.225710 10.90242 
1 1 1   17   34    6 o   51.200   3.7053   28.054   3.7797   25.059   5.1311   31.607   5.5887   48.171   5.3259   54.229   5.1529 -6.057159 7.410599 
1 1 1   17   34    7 o   24.995   5.4197   7.0725   2.9832   4.9979   3.8464   10.204   4.7260   21.116   7.3786   28.874   7.9403 -7.757807 10.83937 
1 1 1   17   34    8 o   21.529   5.6148   4.3971   3.0813   2.6976   3.7708   7.8125   5.3456   17.860   7.0896   25.197   8.7086 -7.336926 11.22956 
1 1 1   17   34    9 o   17.465   5.5403   0.1575   3.7875   1.8447   4.3041  -5.6320   7.9731   17.493   7.3242   17.437   8.3147 0.5643654E-01 11.08050 
1 1 1   17   34   10 o   21.020   7.0214  -1.4548   3.9086  -2.5541   4.0743   11.240   13.846   13.394   6.2403   28.647   12.580 -15.25289 14.04271 
1 1 1   17   34   11 o   38.840   10.223   20.851   8.0502   20.851   8.0502  ?   ?    38.840   10.223  ?   ?       ?      ? 
1 1 1   17   34   12 o   24.201   7.3071   5.0107   4.0193   4.4911   4.1940   10.863   14.074   20.342   7.6278   28.061   12.466 -7.719584 14.61415 
1 1 1   17   34   13 o   20.746   6.2903   3.0081   3.4097   2.5853   3.6572   5.8186   9.4281   17.393   6.9563   24.099   10.483 -6.706303 12.58064 
1 1 1   17   34   14 o   47.238   4.0945   25.292   3.6784   26.393   4.6366   23.424   6.0422   49.506   4.6828   44.971   6.7179 4.535717 8.189000 
1 1 1   17   34   15 o   15.749   4.7861   0.2645   2.7965   2.9682   4.1813  -1.9237   3.7615   18.346   7.3960   13.152   6.0768 5.193754 9.572278 
1 1 1   17   34   16 o   26.036   6.0677   8.9596   3.6356   7.6551   6.4795   9.5589   4.3921   24.468   9.3963   27.604   7.6796 -3.136484 12.13533 
1 1 1   17   34   17 o   46.198   6.9640   30.054   6.5172   41.927   9.3588   18.877   9.0808   58.076   8.0574   34.320   11.361 23.75593 13.92791 
1 1 1   17   34   18 o   29.903   5.9338   13.068   4.0650   6.9030   6.9577   16.263   5.0088   23.358   9.4905   36.448   7.1252 -13.09055 11.86754 
1 1 1   17   34   19 o   20.831   4.6972   5.6007   2.7412   8.4093   3.2029  -2.0877   5.2994   26.471   6.1599   15.191   7.0930 11.27997 9.394448 
1 1 1   17   34   20 o   26.894   5.1938   9.8175   3.4096   15.147   4.5596   3.0577   5.1353   35.135   6.7287   18.653   7.9137 16.48136 10.38756 
1 1 1   17   34   21 o   30.791   4.8569   13.184   2.7310   14.858   3.1651   8.3042   5.4029   37.088   4.2671   24.494   8.7263 12.59403 9.713733 
1 1 1   17   34   22 o   53.429   3.7667   31.045   3.4372   29.771   3.9321   35.172   7.0769   52.840   3.7207   54.017   6.5505 -1.177078 7.533474 
1 1 1   17   34   23 o   20.963   5.2266   5.1050   2.2013   4.7810   2.3827   6.9933   5.7524   19.830   5.7022   22.096   8.7610 -2.266054 10.45328 
1 1 1   17   34   24 o   17.113   4.6550   2.1761   1.8440   1.2565   2.0448   6.1799   4.2667   12.826   5.1716   21.400   7.7416 -8.574121 9.310058 
1 1 1   17   34   25 o   17.283   5.0658   2.9104   2.8495   2.8143   3.7720   3.0382   4.3490   16.946   6.9535   17.619   7.3687 -0.6729908 10.13157 
1 1 1   17   34   26 o   14.740   4.5899   0.6745   2.7261  -1.6231   4.1178   2.4672   3.6373   13.274   6.2153   16.206   6.7557 -2.931699 9.179883 
1 1 1   17   35    0 o   65.190   4.4086   46.104   7.9914   46.104   7.9914   46.104   7.9914   65.190   6.2348   65.190   6.2348 -0.000000 0.000000 
1 1 1   17   35    1 o   20.589   6.2045   2.5766   4.5577   5.0670   6.6283   0.3431   6.2772   22.581   9.2336   18.597   8.2901 3.984156 12.40904 
1 1 1   17   35    2 o   27.518   7.6370   9.8393   5.6052   8.2831   13.066   10.190   6.2051   27.164   12.046   27.872   9.3911 -0.7082329 15.27406 
1 1 1   17   35    3 o   23.125   7.0460   4.6475   5.4413   5.1822   6.2315   2.9312   11.165   22.423   9.0334   23.827   10.816 -1.404423 14.09208 
1 1 1   17   35    4 o   46.665   7.0109   28.137   6.1068   26.063   7.5534   32.052   10.377   45.708   8.5789   47.621   11.091 -1.912983 14.02189 
1 1 1   17   35    5 o   53.355   4.9741   32.910   5.2901   33.402   7.8135   32.494   7.1881   53.431   7.3118   53.279   6.7458 0.1518364 9.948241 
1 1 1   17   35    6 o   23.157   6.6884   4.0722   4.8091   0.4976   5.9207   11.003   8.2446   18.206   8.0867   28.108   10.656 -9.902012 13.37673 
1 1 1   17   35    7 o   39.724   7.0301   20.818   5.5027   17.479   7.0638   25.973   8.7759   35.976   9.6256   43.472   10.249 -7.496059 14.06022 
1 1 1   17   35    8 o   38.045   6.9083   19.764   5.1390   19.866   6.3230   19.566   8.8206   39.915   8.2021   36.175   11.119 3.739616 13.81662 
1 1 1   17   35    9 o   24.640   6.4115   7.4617   3.9704   8.5661   7.0811   6.9553   4.7950   25.581   9.8230   23.699   8.2424 1.881479 12.82303 
1 1 1   17   35   10 o   22.923   6.2911   4.6277   3.4402   10.862   7.6819   3.0637   3.8476   27.690   10.335   18.157   7.1759 9.533058 12.58218 
1 1 1   17   35   11 o   21.245   5.5176   3.5938   4.1516 -11.3172   7.6137   9.9033   4.9527   14.778   7.2785   27.712   8.2946 -12.93460 11.03527 
1 1 1   17   35   12 o   20.682   6.0806   3.9638   3.8475   2.7196   7.8123   4.3622   4.4208   21.188   9.3655   20.175   7.7577 1.013102 12.16120 
1 1 1   17   35   13 o   64.333   4.8136   47.087   5.7995   51.529   10.246   44.992   7.0350   64.955   7.8867   63.710   5.5211 1.244923 9.627169 
1 1 1   17   35   14 o   65.209   5.0925   50.366   6.0204   50.803   10.927   50.176   7.2142   63.063   8.6634   67.355   5.3554 -4.291927 10.18505 
1 1 1   17   35   15 f   34.327   5.8418   16.202   4.1164   19.062   5.2171   11.484   6.7001   40.499   6.4410   28.155   9.7479 12.34418 11.68368 
1 1 1   17   35   16 o   28.044   5.6398   10.705   3.6067   14.479   4.8661   6.1046   5.3727   33.982   7.3672   22.107   8.5414 11.87497 11.27969 
1 1 1   17   35   17 o   20.807   7.8420   5.3274   4.4439   5.3274   4.4439  ?   ?    20.807   7.8420  ?   ?       ?      ? 
1 1 1   17   35   18 f   39.089   4.8818   18.207   3.6231   16.586   4.5509   21.013   5.9872   37.712   6.0339   40.466   7.6759 -2.754780 9.763559 
1 1 1   17   35   19 o   42.624   4.7362   20.127   3.7734   17.345   4.4899   26.819   6.9631   38.894   5.7719   46.354   7.5108 -7.459297 9.472457 
1 1 1   17   35   20 o   19.389   4.8462   4.7063   2.4502   5.8169   2.9163   2.0409   4.5180   21.701   6.3307   17.077   7.3392 4.624216 9.692367 
1 1 1   17   35   21 o   53.184   3.5352   31.243   3.2485   30.424   3.7506   33.701   6.4993   53.420   3.5105   52.948   6.1374 0.4719086 7.070474 
1 1 1   17   35   22 o   24.316   5.1530   7.0155   2.3200   6.2863   2.5945   9.9250   5.1826   22.759   5.7056   25.874   8.5825 -3.114912 10.30599 
1 1 1   17   35   23 o   21.294   4.5125   6.1978   2.1010   7.0133   2.3808   3.3282   4.4663   24.557   5.0210   18.032   7.4994 6.525167 9.025087 
1 1 1   17   35   24 o   40.481   5.5079   23.056   4.3011   14.509   6.1575   31.200   6.0106   30.040   9.3014   50.922   5.9018 -20.88209 11.01577 
1 1 1   17   36    0 o   42.712   4.0003   19.602   4.8005   19.602   4.8005   19.602   4.8005   42.712   5.6573   42.712   5.6573 -0.000000 0.000000 
1 1 1   17   36    1 o   40.038   5.3540   19.431   4.1799   22.171   5.9299   16.725   5.8927   43.746   6.7776   36.330   8.2900 7.416313 10.70796 
1 1 1   17   36    2 o   28.637   5.9080   10.478   3.5813   9.4059   4.8078   11.815   5.3678   27.130   8.1830   30.143   8.5239 -3.013218 11.81596 
1 1 1   17   36    3 o   21.658   5.5028   5.5161   3.0441   5.8819   4.2890   5.1448   4.3213   22.151   7.7866   21.165   7.7777 0.9855633 11.00565 
1 1 1   17   36    4 o   20.964   5.4403   4.7395   3.0709   2.7390   4.1841   7.0755   4.5214   18.094   7.3571   23.835   8.0163 -5.740751 10.88062 
1 1 1   17   36    5 o   39.551   5.7405   19.099   4.2222   17.806   5.2229   21.536   7.1730   38.652   7.0147   40.450   9.0888 -1.798237 11.48096 
1 1 1   17   36    6 o   31.355   5.7723   12.215   3.6495   9.8812   4.7778   15.483   5.6546   27.813   8.0997   34.898   8.2264 -7.084806 11.54462 
1 1 1   17   36    7 o   16.948   5.1116   1.1801   3.1893   3.2467   4.1107  -1.9452   5.0552   18.609   7.3974   15.287   7.0563 3.321977 10.22317 
1 1 1   17   36    8 o   36.207   5.5647   16.270   4.0280   11.999   5.6016   20.844   5.7963   30.121   8.7696   42.293   6.8526 -12.17178 11.12943 
1 1 1   17   36    9 o   39.551   5.4526   19.365   4.1920   14.620   5.9299   24.105   5.9270   33.299   8.7784   45.802   6.4702 -12.50315 10.90525 
1 1 1   17   36   10 o   28.148   6.2327   10.607   3.8953   10.662   5.3636   10.545   5.6666   28.335   8.6624   27.961   8.9639 0.3743877 12.46547 
1 1 1   17   36   11 o   21.478   5.7934   4.7969   3.7202   0.9858   5.2758   8.5657   5.2465   17.517   7.7255   25.439   8.6353 -7.922127 11.58672 
1 1 1   17   36   12 o   12.793   5.9307   0.0000   0.0000  ?   ?   -1.9002   3.6219  ?   ?    12.793   5.9307      ?      ? 
1 1 1   17   36   13 o   24.768   5.7804   8.2565   3.4032   9.5325   4.4621   6.4821   5.2617   27.016   7.8146   22.519   8.5196 4.497471 11.56076 
1 1 1   17   36   14 o   22.847   5.5952   6.4388   3.0462   5.0183   3.8309   8.8813   5.0235   20.305   7.3366   25.389   8.4498 -5.083670 11.19032 
1 1 1   17   36   15 o   23.908   5.7262   6.6593   3.2633   3.7639   4.0398   12.097   5.5362   18.636   7.3569   29.180   8.7768 -10.54412 11.45234 
1 1 1   17   36   16 o   20.626   5.6598   5.1954   3.3381   6.3104   3.7579   1.0251   7.2680   22.274   7.3083   18.978   8.6443 3.296690 11.31969 
1 1 1   17   36   17 o   27.247   5.4056   9.4730   3.1799   13.483   4.7910   6.3153   4.2513   32.379   7.5333   22.114   7.7543 10.26526 10.81112 
1 1 1   17   36   18 o   18.070   4.8955   2.9429   2.5787   0.5592   3.3459   6.4302   4.0471   14.142   6.1974   21.999   7.5799 -7.857033 9.790956 
1 1 1   17   36   19 o   17.437   5.7351   1.6844   3.1629   2.1934   3.2520  -7.2259   13.606   15.741   6.4572   19.132   9.4801 -3.391653 11.47030 
1 1 1   17   36   20 o   26.500   5.1928   9.9212   2.9353   11.355   3.6434   7.2682   4.9552   30.398   6.2075   22.601   8.3264 7.797449 10.38566 
1 1 1   17   36   21 o   24.468   5.2953   7.6642   2.6761   6.7015   3.2231   9.8009   4.8017   22.836   6.6533   26.100   8.2398 -3.264065 10.59057 
1 1 1   17   36   22 o   35.342   4.7172   15.058   2.6954   14.465   3.0465   17.194   5.7832   36.225   4.2050   34.460   8.4455 1.764030 9.434415 
1 1 1   17   37    0 o   11.200   5.4289  -1.6623   5.2135  -1.6623   5.2135  -1.6623   5.2135   11.200   7.6776   11.200   7.6776 -0.000000 0.000000 
1 1 1   17   37    1 o   18.046   5.2211   1.7356   3.3902   5.4074   4.3687  -3.8225   5.3751   21.451   7.8263   14.641   6.9128 6.809789 10.44213 
1 1 1   17   37    2 o   38.646   5.1118   17.870   3.8150   23.775   5.6070   12.779   5.2058   45.748   6.1282   31.544   8.1833 14.20324 10.22354 
1 1 1   17   37    3 o   23.647   5.6180   7.0574   3.1650   7.8456   4.1854   6.0046   4.8370   24.993   7.6544   22.301   8.2255 2.691282 11.23602 
1 1 1   17   37    4 o   16.702   4.8904   0.8208   2.8306  -2.1635   3.7608   4.7207   4.2991   12.932   6.0137   20.471   7.7136 -7.539101 9.780815 
1 1 1   17   37    5 o   34.590   5.0645   14.450   3.4556   11.173   4.7732   18.060   5.0092   29.551   7.9152   39.629   6.3202 -10.07739 10.12893 
1 1 1   17   37    6 o   15.401   4.7410  -0.2451   2.8665  -2.9623   3.9052   2.9292   4.2208   12.628   5.9418   18.174   7.3894 -5.546128 9.482059 
1 1 1   17   37    7 f   19.278   5.3398   3.7255   3.0388   5.3711   4.4066   2.2333   4.1962   21.201   7.8447   17.355   7.2467 3.846449 10.67962 
1 1 1   17   37    8 o   17.389   5.1009   2.1611   2.8915   3.8377   4.4747   0.9591   3.7887   19.286   7.7017   15.493   6.6904 3.792874 10.20187 
1 1 1   17   37    9 f   23.413   5.4629   7.1066   3.0041   6.0792   4.4772   7.9479   4.0514   21.961   7.9317   24.864   7.5142 -2.902859 10.92587 
1 1 1   17   37   10 o   23.721   5.4985   7.4239   3.0786   8.7620   4.1642   5.8109   4.5719   25.948   7.5633   21.493   7.9830 4.454380 10.99692 
1 1 1   17   37   11 o   20.023   5.2547   4.5189   3.0454   7.3488   4.1363   1.1688   4.5005   23.642   7.6665   16.405   7.1884 7.236517 10.50941 
1 1 1   17   37   12 o   18.103   5.6353   1.0077   4.4109 -12.8135   9.2817   5.0396   5.0131   15.633   7.7619   20.572   8.1719 -4.939094 11.27064 
1 1 1   17   37   13 o   18.641   5.2765   2.3950   3.2465  -1.4054   4.3900   6.9823   4.8230   14.314   6.5949   22.969   8.2386 -8.655148 10.55301 
1 1 1   17   37   14 o   17.799   4.8334   1.7274   3.0364   6.8916   3.9907  -5.3724   4.6792   23.076   7.5313   12.523   6.0603 10.55311 9.666835 
1 1 1   17   37   15 o   18.397   5.7118   1.0135   3.3837  -0.8616   3.8319   7.6527   7.2105   13.699   6.2499   23.095   9.5624 -9.396054 11.42367 
1 1 1   17   37   16 o   41.214   4.4779   20.539   3.6818   22.538   5.3726   18.768   5.0557   43.233   6.2135   39.194   6.4496 4.039780 8.955705 
1 1 1   17   37   17 o   23.027   5.3552   7.2468   2.8544   7.5681   4.0655   6.9345   4.0085   23.493   7.5988   22.561   7.5480 0.9321556 10.71047 
1 1 1   17   37   18 o   33.564   4.4939   13.858   2.9017   14.221   3.8138   13.359   4.4715   35.054   5.4398   32.075   7.1546 2.979641 8.987741 
1 1 1   17   37   19 o   47.657   3.6278   25.643   3.3941   24.303   4.3638   27.696   5.3999   46.598   4.6824   48.715   5.5424 -2.117271 7.255552 
1 1 1   17   37   20 o   16.636   4.7189   1.8448   2.5036  -0.7207   3.1993   5.8975   4.0211   12.514   5.7097   20.757   7.5148 -8.242712 9.437876 
1 1 1   17   38    0 o   44.971   4.2096   22.742   5.2066   22.742   5.2066   22.742   5.2066   44.971   5.9533   44.971   5.9533 -0.000000 0.000000 
1 1 1   17   38    1 o   20.784   5.6569   5.0641   3.3896   3.3374   4.8264   6.7448   4.7616   18.840   7.8134   22.728   8.1826 -3.887161 11.31384 
1 1 1   17   38    2 o   27.068   5.5901   9.1146   3.0999   12.321   5.3052   7.4522   3.8199   30.004   8.4706   24.132   7.2970 5.871763 11.18021 
1 1 1   17   38    3 o   18.080   5.1637   3.2021   2.8788   3.2255   3.9014   3.1742   4.2653   17.969   7.1856   18.191   7.4175 -0.2219849 10.32731 
1 1 1   17   38    4 o   26.789   5.4711   9.2952   3.0606   8.2535   3.9891   10.786   4.7721   25.242   7.4171   28.336   8.0447 -3.094082 10.94217 
1 1 1   17   38    5 o   42.081   4.4161   20.803   3.6781   20.527   4.8711   21.170   5.6099   42.222   5.7684   41.939   6.6882 0.2829666 8.832134 
1 1 1   17   38    6 o   24.688   5.4643   8.2617   3.0735   6.4682   4.8475   9.4674   3.9745   22.193   8.2246   27.182   7.1964 -4.989393 10.92854 
1 1 1   17   38    7 o   21.653   5.5151   5.6639   3.2603   8.9286   4.6411   2.4834   4.5809   25.632   8.1018   17.674   7.4851 7.957224 11.03027 
1 1 1   17   38    8 o   22.222   5.7155   6.3649   3.3486   7.9215   4.6988   4.7585   4.7735   24.222   8.1721   20.222   7.9926 3.999990 11.43092 
1 1 1   17   38    9 o   47.665   3.9603   25.982   3.7222   30.435   5.2689   21.545   5.2592   52.322   5.0351   43.008   6.1142 9.314182 7.920530 
1 1 1   17   38   10 o   12.724   4.2978  -3.6352   2.9953  -3.5833   3.9223  -3.7079   4.6393   12.151   5.8031   13.297   6.3411 -1.146159 8.595630 
1 1 1   17   38   11 o   25.609   5.2757   8.6895   2.9472   10.551   4.0914   6.6819   4.2489   28.719   7.1438   22.499   7.7652 6.220509 10.55140 
1 1 1   17   38   12 o   35.289   5.7089   17.190   3.8474   17.800   4.6993   15.950   6.7008   38.697   6.0719   31.881   9.6694 6.816441 11.41776 
1 1 1   17   38   13 o   21.965   5.8827   6.8673   3.9289   1.6812   6.8784   9.3785   4.7865   18.415   8.3939   25.514   8.2444 -7.099180 11.76549 
1 1 1   17   38   14 o   20.198   5.5448   4.8631   3.8469  -4.0464   7.0661   8.6162   4.5862   15.796   7.6023   24.601   8.0736 -8.805048 11.08953 
1 1 1   17   38   15 o   18.402   5.7366   2.5132   3.7696   1.7054   4.4697   4.5033   7.0156   16.503   7.1979   20.300   8.9345 -3.797789 11.47327 
1 1 1   17   38   16 o   27.887   5.4111   10.522   3.0859   9.8629   4.0867   11.397   4.7071   27.163   7.3459   28.612   7.9471 -1.449251 10.82211 
1 1 1   17   38   17 o   26.736   5.0526   9.8283   2.8738   12.234   3.9007   6.9725   4.2501   31.168   6.4733   22.304   7.7597 8.864584 10.10530 
1 1 1   17   38   18 o   35.199   4.4243   15.368   2.9894   15.082   3.8949   15.777   4.6635   35.727   5.4509   34.672   6.9703 1.054802 8.848598 
1 1 1   17   39    0 o   13.460   5.8006   2.6287   4.0684   2.6287   4.0684   2.6287   4.0684   13.460   8.2033   13.460   8.2033 -0.000000 0.000000 
1 1 1   17   39    1 o   34.679   4.8276   14.951   3.2510   18.966   4.5516   10.770   4.6449   40.833   5.5735   28.525   7.8840 12.30792 9.655110 
1 1 1   17   39    2 o   22.806   5.8254   6.4592   3.4250   4.3508   4.4692   9.4594   5.3313   19.648   7.7438   25.964   8.7048 -6.316072 11.65071 
1 1 1   17   39    3 o   27.943   5.8231   10.522   3.6566   6.8380   5.0366   14.629   5.3171   22.708   8.3899   33.178   8.0775 -10.47026 11.64626 
1 1 1   17   39    4 o   26.739   5.2492   9.3494   2.8928   9.6449   3.7437   8.9115   4.5572   27.800   6.7838   25.678   8.0122 2.121899 10.49834 
1 1 1   17   39    5 o   14.951   4.7613  -0.0860   2.9743  -0.1612   3.9548   0.0119   4.5129   14.495   6.5173   15.408   6.9429 -0.9127846 9.522579 
1 1 1   17   39    6 o   76.341   3.2480   64.550   4.9328   60.652   7.1814   68.031   6.7873   73.704   4.8718   78.979   4.2969 -5.275185 6.496017 
1 1 1   17   39    7 o   39.357   5.0831   19.825   3.8556   15.389   5.4175   24.379   5.4883   33.423   8.1635   45.292   6.0588 -11.86862 10.16621 
1 1 1   17   39    8 o   16.486   4.9609   1.9719   2.9261   3.2984   4.0324   0.4964   4.2528   17.735   7.2186   15.237   6.8070 2.497963 9.921897 
1 1 1   17   39    9 o   17.051   5.1226   2.4878   3.0505   2.4583   4.3019   2.5176   4.3264   17.012   7.2312   17.090   7.2577 -0.7814026E-01 10.24523 
1 1 1   17   39   10 o   23.767   5.7191   8.0451   3.2344   8.1954   4.1535   7.8134   5.1557   24.379   7.6575   23.154   8.4967 1.225080 11.43817 
1 1 1   17   39   11 o   53.645   3.6781   32.948   3.9441   32.164   5.6110   33.714   5.5453   52.877   5.3057   54.413   5.0955 -1.536228 7.356291 
1 1 1   17   39   12 o   14.089   4.3884  -1.4343   2.5898   3.5295   3.9555  -5.1588   3.4263   17.959   7.2128   10.220   5.0009 7.739124 8.776858 
1 1 1   17   39   13 o   23.271   6.1660   8.1144   3.9054   7.0431   6.3933   8.7522   4.9327   22.070   9.0538   24.472   8.3730 -2.401966 12.33203 
1 1 1   17   39   14 o   16.549   5.3346   0.7204   3.4614   0.0418   4.0387   2.5980   6.7182   14.464   6.5400   18.634   8.4299 -4.170523 10.66930 
1 1 1   17   39   15 o   23.859   5.8287   7.1768   3.6817   15.036   5.9352   2.2616   4.6938   30.874   9.0393   16.844   7.3611 14.03017 11.65744 
1 1 1   17   40    0 o   45.593   7.2925   28.229   8.1873   28.229   8.1873   28.229   8.1873   45.593   10.313   45.593   10.313 -0.000000 0.000000 
1 1 1   17   40    1 o   43.903   4.2909   23.224   3.7253   25.755   5.1692   20.490   5.3734   47.066   5.4914   40.739   6.5949 6.327511 8.581869 
1 1 1   17   40    2 o   14.108   4.4713   0.0982   2.5668  -0.0175   3.3112   0.2724   4.0631   13.434   6.0040   14.783   6.6275 -1.348209 8.942656 
1 1 1   17   40    3 o   21.769   5.4975   6.8770   3.4217   8.8766   3.8862  -0.0208   7.2178   25.813   7.2377   17.726   8.2770 8.087063 10.99507 
1 1 1   17   40    4 o   25.964   5.9338   9.8401   3.5135   10.014   4.7643   9.6334   5.2021   26.462   8.1793   25.465   8.5987 0.9971504 11.86750 
1 1 1   17   40    5 o   21.356   5.5825   6.1140   3.2685   7.9627   4.4885   4.0271   4.7690   23.783   7.9871   18.929   7.8016 4.853483 11.16507 
1 1 1   17   40    6 o   31.834   5.4149   14.096   3.6661   18.594   5.0503   9.0858   5.3304   38.992   6.4761   24.677   8.6800 14.31454 10.82972 
1 1 1   17   40    7 o   14.888   4.5371   0.4692   2.5461   3.3348   3.7973  -1.8712   3.4318   17.627   7.0722   12.148   5.6856 5.478380 9.074273 
1 1 1   17   40    8 o   27.180   5.6028   10.509   3.2506   11.169   4.1410   9.4511   5.2468   29.189   7.1420   25.171   8.6347 4.018459 11.20562 
1 1 1   17   40    9 o   18.303   5.3717   3.5103   3.1651   2.8988   4.0610   4.4565   5.0517   17.230   7.1577   19.375   8.0119 -2.145079 10.74348 
1 1 1   17   40   10 o   25.290   6.3679   8.3222   3.7946   16.310   7.1613   5.2042   4.4744   30.680   10.089   19.900   7.7728 10.77979 12.73578 
1 1 1   17   40   11 o   25.081   5.3847   8.9068   3.2320   13.083   4.5843   4.7801   4.5572   30.892   7.4872   19.270   7.7409 11.62239 10.76944 
1 1 1   17   41    0 o   12.749   5.7648   1.9868   4.4997   1.9868   4.4997   1.9868   4.4997   12.749   8.1527   12.749   8.1527 -0.000000 0.000000 
1 1 1   17   41    1 o   47.683   4.1264   27.120   3.9304   28.765   5.7235   25.652   5.4069   49.050   5.8344   46.316   5.8369 2.733635 8.252856 
1 1 1   17   41    2 o   23.869   5.5718   8.1797   3.1767   6.2061   4.5456   10.064   4.4411   21.089   7.9346   26.650   7.8246 -5.561169 11.14367 
1 1 1   17   41    3 o   36.424   4.8321   17.030   3.3832   16.518   4.6134   17.626   4.9765   36.035   6.6510   36.812   7.0115 -0.7766418 9.664248 
1 1 1   17   41    4 o   19.496   5.1664   4.7233   2.9439   7.4354   4.0400   1.6528   4.2986   22.962   7.5776   16.031   7.0249 6.930969 10.33288 
1 1 1   17   41    5 o   49.125   4.5308   30.045   4.3423   29.829   5.6051   30.369   6.8671   50.065   5.5979   48.186   7.1257 1.879025 9.061574 
1 1 1   18    0    0 o  159.717   3.0572  255.926   13.789  255.926   13.789  255.926   13.789  159.717   4.3236  159.717   4.3236 -0.000000 0.000000 
1 1 1   18    0    1 o   21.351   4.3916   5.5902   2.2995   5.5902   2.2995   5.5902   2.2995   21.351   6.2107   21.351   6.2107 -0.000000 0.000000 
1 1 1   18    0    2 o   7.4803   3.5386  -0.5546   1.9951  -0.5546   1.9951  -0.5546   1.9951   7.4803   5.0043   7.4803   5.0043 -0.000000 0.000000 
1 1 1   18    0    3 o  137.464   2.0567  189.409   7.9885  189.409   7.9885  189.409   7.9885  137.464   2.9086  137.464   2.9086 -0.000000 0.000000 
1 1 1   18    0    4 o   9.4331   4.0722   0.8408   2.0128   0.8408   2.0128   0.8408   2.0128   9.4331   5.7590   9.4331   5.7590 -0.000000 0.000000 
1 1 1   18    0    5 o   12.144   5.1481   1.6175   3.0938   1.6175   3.0938   1.6175   3.0938   12.144   7.2805   12.144   7.2805 -0.000000 0.000000 
1 1 1   18    0    6 o   13.898   6.1515   1.3432   4.8532   1.3432   4.8532   1.3432   4.8532   13.898   8.6995   13.898   8.6995 -0.000000 0.000000 
1 1 1   18    0    7 o  113.363   2.2971  129.005   7.3519  129.005   7.3519  129.005   7.3519  113.363   3.2485  113.363   3.2485 -0.000000 0.000000 
1 1 1   18    0    8 o   98.307   2.2444   97.074   6.2263   97.074   6.2263   97.074   6.2263   98.307   3.1740   98.307   3.1740 -0.000000 0.000000 
1 1 1   18    0    9 o   17.213   5.0870   4.2017   2.4663   4.2017   2.4663   4.2017   2.4663   17.213   7.1941   17.213   7.1941 -0.000000 0.000000 
1 1 1   18    0   10 o  130.095   2.3634  169.849   8.6836  169.849   8.6836  169.849   8.6836  130.095   3.3423  130.095   3.3423 -0.000000 0.000000 
1 1 1   18    0   11 o   26.810   4.9760   8.5520   3.2529   8.5520   3.2529   8.5520   3.2529   26.810   7.0371   26.810   7.0371 -0.000000 0.000000 
1 1 1   18    0   12 o   73.876   2.7488   55.165   5.7101   55.165   5.7101   55.165   5.7101   73.876   3.8874   73.876   3.8874 -0.000000 0.000000 
1 1 1   18    0   13 o  119.004   2.2941  142.209   7.7092  142.209   7.7092  142.209   7.7092  119.004   3.2444  119.004   3.2444 -0.000000 0.000000 
1 1 1   18    0   14 o   13.299   5.0817   2.5660   2.6301   2.5660   2.6301   2.5660   2.6301   13.299   7.1866   13.299   7.1866 -0.000000 0.000000 
1 1 1   18    0   15 o  138.027   2.9011  191.693   11.304  191.693   11.304  191.693   11.304  138.027   4.1028  138.027   4.1028 -0.000000 0.000000 
1 1 1   18    0   16 o   72.228   2.7482   52.804   5.5800   52.804   5.5800   52.804   5.5800   72.228   3.8865   72.228   3.8865 -0.000000 0.000000 
1 1 1   18    0   17 o   27.516   3.2526   8.1225   2.3443   8.1225   2.3443   8.1225   2.3443   27.516   4.5999   27.516   4.5999 -0.000000 0.000000 
1 1 1   18    0   18 o   81.848   2.2327   67.478   5.1519   67.478   5.1519   67.478   5.1519   81.848   3.1575   81.848   3.1575 -0.000000 0.000000 
1 1 1   18    0   19 o   21.430   4.3728   5.6417   2.2966   5.6417   2.2966   5.6417   2.2966   21.430   6.1841   21.430   6.1841 -0.000000 0.000000 
1 1 1   18    0   20 o   71.178   2.2797   51.149   4.5692   51.149   4.5692   51.149   4.5692   71.178   3.2239   71.178   3.2239 -0.000000 0.000000 
1 1 1   18    0   21 o   6.9247   3.2734  -0.4401   1.6999  -0.4401   1.6999  -0.4401   1.6999   6.9247   4.6292   6.9247   4.6292 -0.000000 0.000000 
1 1 1   18    0   22 o   7.7134   3.5420   0.0161   1.7893   0.0161   1.7893   0.0161   1.7893   7.7134   5.0091   7.7134   5.0091 -0.000000 0.000000 
1 1 1   18    0   23 o   60.689   2.3034   37.309   3.9298   37.309   3.9298   37.309   3.9298   60.689   3.2575   60.689   3.2575 -0.000000 0.000000 
1 1 1   18    0   24 o   53.620   2.2224   29.167   3.3464   29.167   3.3464   29.167   3.3464   53.620   3.1430   53.620   3.1430 -0.000000 0.000000 
1 1 1   18    0   25 o  123.300   2.8464  153.634   9.9036  153.634   9.9036  153.634   9.9036  123.300   4.0255  123.300   4.0255 -0.000000 0.000000 
1 1 1   18    0   26 o  123.814   2.8880  155.061   10.090  155.061   10.090  155.061   10.090  123.814   4.0842  123.814   4.0842 -0.000000 0.000000 
1 1 1   18    0   27 o   51.826   2.4417   27.399   3.5468   27.399   3.5468   27.399   3.5468   51.826   3.4531   51.826   3.4531 -0.000000 0.000000 
1 1 1   18    0   28 o   7.2519   3.3569  -0.0740   1.6458  -0.0740   1.6458  -0.0740   1.6458   7.2519   4.7474   7.2519   4.7474 -0.000000 0.000000 
1 1 1   18    0   29 o   64.694   2.6945   42.708   4.8949   42.708   4.8949   42.708   4.8949   64.694   3.8106   64.694   3.8106 -0.000000 0.000000 
1 1 1   18    0   30 o   44.211   3.2363   20.457   3.9693   20.457   3.9693   20.457   3.9693   44.211   4.5769   44.211   4.5769 -0.000000 0.000000 
1 1 1   18    0   31 o   23.206   4.2053   6.4570   2.3819   6.4570   2.3819   6.4570   2.3819   23.206   5.9471   23.206   5.9471 -0.000000 0.000000 
1 1 1   18    0   32 o   40.666   3.2397   17.460   3.6447   17.460   3.6447   17.460   3.6447   40.666   4.5816   40.666   4.5816 -0.000000 0.000000 
1 1 1   18    0   33 o   17.745   5.1434   4.5785   2.5353   4.5785   2.5353   4.5785   2.5353   17.745   7.2739   17.745   7.2739 -0.000000 0.000000 
1 1 1   18    0   34 o   10.360   5.0373  -2.1121   4.5629  -2.1121   4.5629  -2.1121   4.5629   10.360   7.1238   10.360   7.1238 -0.000000 0.000000 
1 1 1   18    0   35 o   41.082   6.1797   20.203   6.3091   20.203   6.3091   20.203   6.3091   41.082   8.7395   41.082   8.7395 -0.000000 0.000000 
1 1 1   18    0   36 o   10.487   4.3649   1.4574   2.1575   1.4574   2.1575   1.4574   2.1575   10.487   6.1729   10.487   6.1729 -0.000000 0.000000 
1 1 1   18    0   37 o   16.854   4.9552   4.1978   2.3433   4.1978   2.3433   4.1978   2.3433   16.854   7.0077   16.854   7.0077 -0.000000 0.000000 
1 1 1   18    0   38 o   26.970   4.9905   9.0415   3.2822   9.0415   3.2822   9.0415   3.2822   26.970   7.0577   26.970   7.0577 -0.000000 0.000000 
1 1 1   18    0   39 o   6.6540   3.0965  -0.0717   1.4229  -0.0717   1.4229  -0.0717   1.4229   6.6540   4.3790   6.6540   4.3790 -0.000000 0.000000 
1 1 1   18    0   40 o   10.655   5.0480  -0.4695   4.0949  -0.4695   4.0949  -0.4695   4.0949   10.655   7.1390   10.655   7.1390 -0.000000 0.000000 
1 1 1   18    0   42 o   16.231   6.6731   4.6216   4.9450   4.6216   4.9450   4.6216   4.9450   16.231   9.4372   16.231   9.4372 -0.000000 0.000000 
1 1 1   18    0   43 o   13.480   6.0135   2.4762   4.7509   2.4762   4.7509   2.4762   4.7509   13.480   8.5044   13.480   8.5044 -0.000000 0.000000 
1 1 1   18    0   44 o   19.562   7.1391   7.3108   5.0144   7.3108   5.0144   7.3108   5.0144   19.562   10.096   19.562   10.096 -0.000000 0.000000 
1 1 1   18    1    0 o   12.963   4.6119   2.4962   2.0627   2.4962   2.0627   2.4962   2.0627   12.963   6.5222   12.963   6.5222 -0.000000 0.000000 
1 1 1   18    1    1 o  108.773   1.9808  118.580   4.3072  116.132   6.1398  120.952   6.0440  107.663   2.8514  109.882   2.7502 -2.218758 3.961570 
1 1 1   18    1    2 o  103.054   1.9666  106.400   4.0530  105.167   5.7403  107.626   5.7234  102.457   2.8013  103.650   2.7609 -1.193634 3.933194 
1 1 1   18    1    3 o  123.147   2.0177  151.949   4.9695  152.068   7.0082  151.830   7.0479  123.196   2.8443  123.099   2.8627 0.9778595E-01 4.035485 
1 1 1   18    1    4 o   66.408   2.0170   44.183   2.6706   39.675   3.7264   48.943   3.8293   62.921   2.9612   69.895   2.7393 -6.974174 4.033915 
1 1 1   18    1    5 o  212.891   3.1310  455.717   13.066  454.162   20.616  456.761   16.891  212.483   4.8513  213.300   3.9594 -0.8167114 6.261961 
1 1 1   18    1    6 o   63.975   3.5976   41.917   4.3439   38.959   7.3576   43.500   5.3820   62.138   5.9204   65.813   4.0889 -3.675079 7.195159 
1 1 1   18    1    7 o   77.155   2.5666   59.637   3.8647   59.290   4.9445   60.180   6.1958   76.896   3.2150   77.414   4.0017 -0.5176773 5.133249 
1 1 1   18    1    8 o  183.099   2.7646  334.443   9.5702  330.037   11.717  343.271   16.586  181.417   3.2294  184.781   4.4881 -3.363388 5.529183 
1 1 1   18    1    9 o  107.490   2.4243  116.964   4.9123  119.147   6.0450  112.720   8.4289  109.040   2.7719  105.940   3.9781 3.099419 4.848612 
1 1 1   18    1   10 o   51.382   2.7125   26.373   2.7535   27.378   4.2731   25.660   3.6006   52.199   4.0931   50.564   3.5605 1.635559 5.424972 
1 1 1   18    1   11 o   24.051   4.0223   6.1033   1.9041   5.6415   2.7938   6.5038   2.6020   23.189   5.9852   24.914   5.3750 -1.725164 8.044506 
1 1 1   18    1   12 o   30.602   4.1763   9.3849   2.3360   10.433   4.2181   8.9212   2.8055   31.446   6.8951   29.757   4.7140 1.689093 8.352522 
1 1 1   18    1   13 f  100.218   2.5346  101.876   4.9680   96.005   7.7682  105.939   6.4623   97.697   3.9756  102.739   3.1450 -5.041885 5.069224 
1 1 1   18    1   14 o   53.873   2.6106   29.530   2.7608   27.107   4.2322   31.324   3.6425   51.895   4.0776   55.851   3.2609 -3.955906 5.221197 
1 1 1   18    1   15 o   87.307   2.7087   76.696   4.7297   76.434   6.6637   76.963   6.7141   87.157   3.8228   87.456   3.8385 -0.2987061 5.417400 
1 1 1   18    1   16 o   58.632   2.5256   34.489   2.8909   34.152   3.6978   35.019   4.6362   58.301   3.1713   58.962   3.9315 -0.6610603 5.051165 
1 1 1   18    1   17 o   33.182   2.7486   11.108   1.8153   9.7396   2.5370   12.544   2.5984   31.072   4.0825   35.291   3.6814 -4.219213 5.497221 
1 1 1   18    1   18 o   23.431   3.3416   5.7540   1.5107   5.7830   2.1160   5.7239   2.1577   23.505   4.6668   23.357   4.7839 0.1487274 6.683167 
1 1 1   18    1   19 o   55.120   2.3355   30.659   2.5635   27.321   3.6176   34.026   3.6331   52.080   3.4731   58.161   3.1233 -6.080643 4.670916 
1 1 1   18    1   20 f  139.112   2.3983  195.034   6.6722  196.956   9.4136  193.094   9.4584  139.809   3.3666  138.416   3.4167 1.392975 4.796617 
1 1 1   18    1   21 o   21.885   3.4671   5.0595   1.4819   4.5726   2.0777   5.5638   2.1142   20.783   5.0427   22.986   4.7596 -2.203144 6.934148 
1 1 1   18    1   22 o   73.585   2.2380   54.550   3.2936   54.312   4.6649   54.787   4.6509   73.422   3.1768   73.747   3.1533 -0.3242722 4.476077 
1 1 1   18    1   23 o   90.784   2.4835   83.333   4.4240   82.871   6.9532   83.647   5.7344   90.482   3.8423   91.086   3.1478 -0.6034470 4.967089 
1 1 1   18    1   24 o   51.848   2.6080   27.481   2.6482   25.670   4.1103   28.766   3.4627   50.304   4.0855   53.391   3.2427 -3.087505 5.216006 
1 1 1   18    1   25 o  104.590   2.5168  110.765   5.1805  111.274   6.7606  110.042   8.0629  104.990   3.2197  104.190   3.8693 0.7995987 5.033665 
1 1 1   18    1   26 o  120.937   2.6952  148.919   6.3437  150.848   8.1210  145.898   10.160  122.152   3.3241  119.722   4.2433 2.429520 5.390352 
1 1 1   18    1   27 o   15.401   3.9409   1.2263   1.5043   4.0477   2.8498   0.1365   1.7711   19.792   6.3580   11.010   4.6580 8.782401 7.881743 
1 1 1   18    1   28 o   58.840   2.3546   35.142   2.7667   37.225   3.9032   33.039   3.9221   60.621   3.2194   57.059   3.4369 3.561470 4.709213 
1 1 1   18    1   29 o   21.497   3.7997   4.8614   1.6363   6.3141   2.4919   3.7603   2.1695   24.212   5.2920   18.783   5.4541 5.428654 7.599454 
1 1 1   18    1   30 o   33.847   3.8458   12.363   2.4665   10.724   3.7872   13.571   3.2503   31.384   6.2552   36.309   4.4759 -4.924896 7.691661 
1 1 1   18    1   31 f   43.251   3.5809   18.651   2.8688   17.317   3.4104   21.879   5.3052   41.018   4.1572   45.485   5.8319 -4.466434 7.161896 
1 1 1   18    1   32 o   45.740   4.4885   23.617   3.3812   24.695   3.9432   20.623   6.5715   48.978   4.0255   42.502   8.0238 6.475842 8.976932 
1 1 1   18    1   33 o   21.840   4.0970   5.1225   1.9027   7.5922   2.8136   3.0414   2.5828   26.285   5.5268   17.396   6.0494 8.889353 8.193961 
1 1 1   18    1   34 o   14.068   3.6927   0.9471   1.5084   3.4303   2.3569  -0.7755   1.9630   17.924   5.7846   10.212   4.5916 7.711935 7.385437 
1 1 1   18    1   35 o   27.839   3.7419   8.3044   2.0242   11.002   3.0305   6.1309   2.7200   32.310   4.6896   23.367   5.8322 8.943472 7.483790 
1 1 1   18    1   36 o   11.257   3.3758   0.2672   1.2909   0.2503   2.0850   0.2777   1.6440   11.815   5.0285   10.700   4.5053 1.115382 6.751568 
1 1 1   18    1   37 o   27.265   6.1352   9.2473   3.8730   6.6899   5.4811   11.797   5.4733   23.905   8.7619   30.625   8.5902 -6.719950 12.27041 
1 1 1   18    1   38 o   18.599   5.0147   3.4057   2.3597   3.5468   2.6959   2.9433   4.8791   18.049   6.1897   19.149   7.8914 -1.099472 10.02930 
1 1 1   18    1   39 o   12.300   5.0383   0.8269   1.9769   0.8269   1.9769  ?   ?    12.300   5.0383  ?   ?       ?      ? 
1 1 1   18    1   40 o   16.362   4.5970   2.2936   1.9151   2.3869   2.1177   1.8751   4.4862   15.293   5.4618   17.430   7.3958 -2.136520 9.193939 
1 1 1   18    1   41 o   27.248   5.9443   8.8035   3.1497   8.8035   3.1497  ?   ?    27.248   5.9443  ?   ?       ?      ? 
1 1 1   18    1   42 o   41.819   3.2850   15.081   2.3747   11.536   2.6623   28.884   5.2533   32.797   4.0587   50.841   5.1663 -18.04398 6.569914 
1 1 1   18    1   43 o   16.081   4.8791   1.8237   2.7976   1.2410   4.3871   2.2230   3.6319   15.997   7.0513   16.165   6.7455 -0.1682119 9.758207 
1 1 1   18    1   44 o   14.733   4.5415   0.0172   2.6219   3.2850   3.9687  -2.5138   3.4927   17.648   7.1687   11.818   5.5776 5.829839 9.082943 
1 1 1   18    2    0 o  232.137   2.5461  540.083   16.708  540.083   16.708  540.083   16.708  232.137   3.6008  232.137   3.6008 -0.000000 0.000000 
1 1 1   18    2    1 o   58.685   2.0820   34.469   2.4408   33.735   3.3579   35.291   3.5540   58.025   2.8935   59.344   2.9944 -1.319073 4.163998 
1 1 1   18    2    2 o   47.588   2.2035   22.720   2.0950   22.093   3.0057   23.312   2.9218   46.946   3.2012   48.230   3.0290 -1.284626 4.407093 
1 1 1   18    2    3 o  182.171   2.2573  332.732   8.2221  341.630   11.636  323.858   11.620  184.610   3.1515  179.733   3.2325 4.877304 4.514545 
1 1 1   18    2    4 o  195.607   2.9825  381.826   11.459  397.236   18.149  371.611   14.777  198.795   4.5648  192.420   3.8397 6.374237 5.964942 
1 1 1   18    2    5 o   94.324   2.6531   92.183   4.7965   77.600   7.6135  101.780   6.1763   87.882   4.3316  100.766   3.0647 -12.88425 5.306161 
1 1 1   18    2    6 o  244.056   3.3515  598.869   16.047  600.250   25.291  597.938   20.761  244.155   5.1792  243.958   4.2551 0.1976471 6.703034 
1 1 1   18    2    7 o   95.750   3.1779   89.340   5.2312   86.762   5.9795   97.749   10.800   93.020   3.2141   98.480   5.4832 -5.460045 6.355781 
1 1 1   18    2    8 o  105.388   2.5273  111.768   5.2138  113.055   6.7378  109.846   8.2311  106.184   3.1727  104.591   3.9349 1.593376 5.054654 
1 1 1   18    2    9 o   36.144   3.2710   12.601   2.3093   10.721   2.9082   15.809   3.7990   32.653   4.4532   39.636   4.7924 -6.982452 6.542040 
1 1 1   18    2   10 o  110.469   2.2692  122.377   5.0131  120.982   7.0298  123.821   7.1510  109.830   3.2003  111.109   3.2180 -1.279526 4.538450 
1 1 1   18    2   11 f   20.802   4.2258   2.4119   2.0717   9.0712   3.7381  -0.5403   2.4890   29.354   6.5372   12.250   5.3568 17.10474 8.451680 
1 1 1   18    2   12 f   34.299   3.1330   11.856   2.1413   11.687   3.1540   12.001   2.9164   34.062   4.6299   34.537   4.2222 -0.4751167 6.266047 
1 1 1   18    2   13 o   80.067   2.3863   64.525   3.6205   63.925   6.1912   64.837   4.4631   79.728   3.8827   80.405   2.7754 -0.6771393 4.772642 
1 1 1   18    2   14 o   86.993   3.1154   74.923   4.7764   79.117   9.4149   73.469   5.5426   88.451   5.3221   85.536   3.2399 2.914658 6.230724 
1 1 1   18    2   15 o   67.205   2.5385   45.837   3.3603   42.676   5.1173   48.234   4.4554   65.112   3.9296   69.297   3.2147 -4.185287 5.077047 
1 1 1   18    2   16 o  105.089   2.2287  110.941   4.6836  109.771   6.5525  112.162   6.6971  104.526   3.1344  105.652   3.1694 -1.126610 4.457498 
1 1 1   18    2   17 o   89.910   2.1937   81.244   3.9444   80.102   5.5483   82.412   5.6088   89.270   3.1076   90.550   3.0971 -1.279823 4.387338 
1 1 1   18    2   18 o  138.740   2.3693  193.710   6.5739  190.876   9.2561  196.595   9.3381  137.713   3.3607  139.766   3.3406 -2.053238 4.738525 
1 1 1   18    2   19 o   89.703   2.2048   80.937   3.9552   80.534   5.5495   81.353   5.6385   89.479   3.1010   89.927   3.1350 -0.4482269 4.409598 
1 1 1   18    2   20 o   67.596   2.2271   46.012   3.0094   46.431   4.2028   45.572   4.3112   67.919   3.0940   67.272   3.2043 0.6469650 4.454240 
1 1 1   18    2   21 o   57.604   2.2512   33.413   2.5828   29.480   3.5932   37.618   3.7152   54.079   3.3221   61.129   3.0388 -7.049911 4.502316 
1 1 1   18    2   22 o   57.247   2.3165   33.135   2.6425   36.073   3.7156   30.127   3.7589   59.846   3.1043   54.648   3.4392 5.198578 4.633014 
1 1 1   18    2   23 o  143.709   2.4311  208.558   6.9873  208.943   9.8622  208.169   9.9010  143.846   3.4280  143.571   3.4481 0.2747192 4.862185 
1 1 1   18    2   24 f   70.116   2.4506   49.706   3.3963   49.463   5.2088   49.886   4.4794   69.910   3.7253   70.321   3.1850 -0.4110489 4.901237 
1 1 1   18    2   25 o   76.016   2.6487   59.456   3.8790   62.338   4.9407   54.825   6.2629   78.598   3.1430   73.433   4.2644 5.165459 5.297496 
1 1 1   18    2   26 o   48.398   2.6576   23.986   2.5283   25.195   3.3358   22.355   3.8757   49.916   3.3414   46.881   4.1336 3.035023 5.315214 
1 1 1   18    2   27 o   97.184   3.1992   94.400   5.4349  101.633   10.870   91.989   6.2757   99.066   5.4863   95.302   3.2925 3.764114 6.398485 
1 1 1   18    2   28 o   15.339   3.7237   2.1199   1.4029   3.1118   2.0984   1.3183   1.8864   17.346   5.4418   13.332   5.0844 4.013975 7.447384 
1 1 1   18    2   29 o   29.229   5.0702   8.9077   2.2763   8.7827   2.4586   9.6579   6.0230   29.273   4.1994   29.185   9.2300 0.8867264E-01 10.14039 
1 1 1   18    2   30 o   43.421   5.4486   22.334   4.1611   25.074   5.0791   16.741   7.2564   49.111   5.1711   37.731   9.5920 11.37969 10.89712 
1 1 1   18    2   31 o   20.625   3.7140   4.6049   1.5432   5.2821   2.2163   3.9675   2.1501   22.086   5.1142   19.163   5.3869 2.922380 7.427911 
1 1 1   18    2   32 o   55.206   2.7663   31.252   3.0480   34.176   4.4241   28.610   4.2054   57.687   3.8346   52.724   3.9881 4.962311 5.532529 
1 1 1   18    2   33 o   15.146   3.9743   2.0342   1.5825   1.6838   2.5837   2.2446   2.0019   15.088   5.9039   15.203   5.3221 -0.1151447 7.948599 
1 1 1   18    2   34 o   72.665   3.5356   56.361   4.8067   57.515   5.8959   54.073   8.3005   74.520   3.9559   70.811   5.8610 3.709023 7.071164 
1 1 1   18    2   35 o   26.364   4.7074   8.3315   2.4427   9.2713   2.9968   6.4710   4.2165   29.056   5.3581   23.672   7.7414 5.383976 9.414769 
1 1 1   18    2   36 o   19.914   4.3452   4.6116   2.1665   6.6248   2.6378   0.4388   3.7977   24.337   5.5416   15.491   6.6942 8.846240 8.690341 
1 1 1   18    2   37 o   16.459   4.4591   2.3188   2.1545   3.6010   2.6849  -0.0000   3.6105   18.252   6.1774   14.666   6.4323 3.586115 8.918165 
1 1 1   18    2   38 o   58.044   3.5863   36.195   3.9237   35.572   4.8039   37.442   6.8006   58.049   4.1377   58.039   5.8587 0.1063538E-01 7.172542 
1 1 1   18    2   39 o   17.315   5.7541   3.3056   2.3296   3.3056   2.3296  ?   ?    17.315   5.7541  ?   ?       ?      ? 
1 1 1   18    2   40 o   13.960   4.3914  -0.2350   2.4246  -0.2354   3.8760  -0.2347   3.1076   14.638   6.5201   13.283   5.8844 1.355218 8.782844 
1 1 1   18    2   42 o   11.548   3.8416  -1.4235   1.5655  -1.6785   1.6999   0.0000   4.0170   8.2671   3.8987   14.829   6.6205 -6.561834 7.683138 
1 1 1   18    2   43 o   13.105   3.9928   0.5591   1.5357   0.2188   1.7105   1.9742   3.4879   10.483   4.5107   15.728   6.5896 -5.245433 7.985573 
1 1 1   18    2   44 o   15.126   4.1657   2.1457   1.5873   2.0464   1.7905   2.5104   3.4307   13.948   5.0180   16.303   6.6508 -2.354823 8.331474 
1 1 1   18    3    0 o  181.310   2.2582  329.443   11.573  329.443   11.573  329.443   11.573  181.310   3.1936  181.310   3.1936 -0.000000 0.000000 
1 1 1   18    3    1 o   80.729   1.9706   65.301   3.1813   64.459   4.5120   66.133   4.4862   80.210   2.8126   81.247   2.7608 -1.037437 3.941218 
1 1 1   18    3    2 o   52.986   2.2728   28.117   2.3811   28.339   3.6604   27.954   3.1351   53.158   3.4429   52.815   2.9680 0.3427315 4.545655 
1 1 1   18    3    3 o   13.499   3.7348   1.1192   1.4306   0.6094   2.4226   1.3922   1.7728   13.589   5.5736   13.409   4.9728 0.1798983 7.469570 
1 1 1   18    3    4 o  125.868   3.2666  159.167   7.1335  159.501   14.224  159.055   8.2454  125.788   5.6540  125.947   3.2733 -0.1592331 6.533146 
1 1 1   18    3    5 o  200.813   3.6889  400.541   11.925  415.487   26.646  396.797   13.336  202.715   6.5722  198.911   3.3521 3.803879 7.377732 
1 1 1   18    3    6 o  101.365   2.3883  103.366   4.5891  102.067   7.8358  104.044   5.6617  100.830   3.8856  101.900   2.7781 -1.069450 4.776586 
1 1 1   18    3    7 o  233.523   2.9713  548.380   13.860  579.659   19.582  516.987   19.618  240.234   4.0757  226.812   4.3248 13.42091 5.942658 
1 1 1   18    3    8 o   81.797   2.5147   65.437   4.0283   59.373   5.1112   75.381   6.5448   76.939   3.3216   86.655   3.7763 -9.716125 5.029305 
1 1 1   18    3    9 o   65.224   2.5414   42.482   3.2664   41.489   4.2465   43.920   5.1118   64.314   3.3013   66.135   3.8647 -1.820686 5.082777 
1 1 1   18    3   10 o   72.204   2.4241   51.201   3.4411   46.687   4.4057   58.263   5.5106   68.224   3.2289   76.184   3.6166 -7.960281 4.848269 
1 1 1   18    3   11 o   59.496   2.5892   36.125   2.9916   38.279   3.8674   32.917   4.7207   61.773   3.1303   57.218   4.1251 4.555035 5.178342 
1 1 1   18    3   12 o  150.350   2.7246  228.345   8.0109  232.771   10.356  221.751   12.641  152.260   3.4008  148.441   4.2578 3.817947 5.449226 
1 1 1   18    3   13 o   57.269   2.9649   30.783   2.8926   37.375   6.1901   28.941   3.2718   60.836   5.0876   53.702   3.0463 7.133926 5.929841 
1 1 1   18    3   14 o   86.625   3.1495   76.415   4.7726   74.019   9.3129   77.268   5.5579   85.525   5.4445   87.725   3.1678 -2.200027 6.299021 
1 1 1   18    3   15 o  171.142   3.6958  300.326   10.922  288.469   21.667  304.366   12.647  168.326   6.4361  173.959   3.6350 -5.633179 7.391639 
1 1 1   18    3   16 o   99.252   2.5032   99.163   4.8973   98.826   7.5893   99.403   6.4105   99.055   3.8308   99.448   3.2230 -0.3926239 5.006325 
1 1 1   18    3   17 o   90.977   2.3927   84.093   4.1458   80.556   6.9507   86.045   5.1653   89.388   3.8879   92.566   2.7900 -3.177567 4.785429 
1 1 1   18    3   18 o   48.042   2.2797   23.211   2.1741   23.282   3.2831   23.156   2.9013   48.090   3.4135   47.994   3.0226 0.9594727E-01 4.559366 
1 1 1   18    3   19 o   24.112   3.4547   6.1018   1.6094   6.4487   2.3048   5.7718   2.2484   24.812   4.8164   23.412   4.9539 1.399763 6.909352 
1 1 1   18    3   20 o   64.600   2.2659   42.021   2.9241   44.830   4.1749   39.317   4.0968   66.729   3.1283   62.471   3.2790 4.258450 4.531858 
1 1 1   18    3   21 o   16.195   3.8346   2.5236   1.4608   2.6888   2.1353   2.3782   2.0029   16.605   5.5090   15.784   5.3354 0.8210115 7.669164 
1 1 1   18    3   22 o  181.448   2.6496  332.739   9.6123  322.061   13.543  343.580   13.646  178.490   3.7937  184.406   3.6999 -5.915146 5.299177 
1 1 1   18    3   23 o   61.306   2.5181   37.874   3.0561   38.760   4.6904   37.219   4.0287   61.885   3.7896   60.727   3.3170 1.157784 5.036219 
1 1 1   18    3   24 o   64.776   2.4635   42.174   3.1586   43.963   4.8685   40.874   4.1508   65.914   3.6931   63.638   3.2613 2.275478 4.926930 
1 1 1   18    3   25 o   35.798   3.7748   14.221   2.4480   17.095   3.1781   10.027   3.8388   41.062   3.8699   30.533   6.4822 10.52874 7.549517 
1 1 1   18    3   26 o   80.466   2.6637   65.683   4.2863   64.435   6.0450   66.946   6.0786   79.689   3.7928   81.243   3.7410 -1.553802 5.327364 
1 1 1   18    3   27 o   51.306   3.1548   26.835   3.2295   24.550   4.4162   29.462   4.7348   48.955   4.5105   53.657   4.4121 -4.701977 6.309652 
1 1 1   18    3   28 o   49.604   3.0293   25.240   2.9643   25.570   3.9017   24.790   4.5590   50.086   3.8950   49.121   4.6405 0.9644508 6.058517 
1 1 1   18    3   29 o   35.764   3.5326   13.913   2.3492   17.219   3.1958   10.025   3.4652   41.058   3.8918   30.470   5.8967 10.58795 7.065211 
1 1 1   18    3   30 o   23.457   5.4505   5.8764   2.7494   6.1313   3.1715   5.1053   5.5157   23.623   6.5083   23.291   8.7449 0.3317947 10.90099 
1 1 1   18    3   31 o   27.187   4.0299   7.5140   2.0606   5.9626   2.5482   10.445   3.5028   23.379   5.5296   30.996   5.8638 -7.616398 8.059859 
1 1 1   18    3   32 o   17.648   3.9815   3.0735   1.9968   5.5968   2.3824  -2.8849   3.6609   22.635   5.3421   12.661   5.9052 9.974418 7.963037 
1 1 1   18    3   33 o   17.323   4.4083   2.9737   1.9182   3.6183   2.2497   1.2571   3.6712   18.301   5.6132   16.346   6.7988 1.955112 8.816592 
1 1 1   18    3   34 o   15.767   4.4320   1.7104   1.9348   1.5395   2.2951   2.1302   3.5972   14.315   5.5719   17.218   6.8937 -2.902913 8.863952 
1 1 1   18    3   35 o   25.665   4.7004   7.0928   2.3152   6.0488   2.8074   9.3126   4.0935   23.133   6.0133   28.197   7.2260 -5.063501 9.400797 
1 1 1   18    3   36 o   32.852   4.3883   11.973   2.6390   11.803   3.2072   12.330   4.6435   33.343   4.8094   32.361   7.3416 0.9821701 8.776615 
1 1 1   18    3   37 o   31.161   5.2465   12.060   3.2836   13.947   4.1632   8.9543   5.3414   35.602   5.8468   26.720   8.7131 8.882118 10.49297 
1 1 1   18    3   38 o   21.198   4.8167   4.9287   2.1859   4.2724   2.6363   6.3726   3.9104   19.379   6.1035   23.017   7.4532 -3.637791 9.633392 
1 1 1   18    3   39 o   39.964   4.1758   18.187   2.9847   18.473   3.6261   17.586   5.2557   41.614   4.3569   38.313   7.1251 3.300915 8.351622 
1 1 1   18    3   40 o   13.407   5.4385   1.1797   2.2806   1.1797   2.2806  ?   ?    13.407   5.4385  ?   ?       ?      ? 
1 1 1   18    3   42 o   18.744   4.7166   4.0380   2.2167   3.5901   2.9481   4.6208   3.3624   17.853   6.4374   19.635   6.8952 -1.782660 9.433117 
1 1 1   18    3   43 o   16.484   4.4786   2.5209   2.3790  -1.4955   3.8775   4.9455   3.0126   13.167   6.1166   19.800   6.5436 -6.632715 8.957213 
1 1 1   18    3   44 o   22.604   5.0412   5.5397   2.5774   11.430   4.5551   2.7658   3.1260   28.848   7.7347   16.360   6.4674 12.48746 10.08232 
1 1 1   18    4    0 o   72.771   2.2433   53.323   4.5984   53.323   4.5984   53.323   4.5984   72.771   3.1725   72.771   3.1725 -0.000000 0.000000 
1 1 1   18    4    1 o  113.357   2.2664  128.813   5.1379  126.662   7.2294  131.009   7.3033  112.400   3.2159  114.314   3.1944 -1.914299 4.532794 
1 1 1   18    4    2 o   73.704   2.2709   54.463   3.3473   55.215   4.7407   53.715   4.7270   74.212   3.1940   73.195   3.2290 1.017036 4.541816 
1 1 1   18    4    3 o   64.603   3.3218   41.528   4.0540   43.304   7.0627   40.656   4.9508   65.565   5.3860   63.640   3.8897 1.924923 6.643669 
1 1 1   18    4    4 o   26.829   4.6340   7.8374   2.1892   6.0098   4.7529   8.3296   2.4664   24.865   8.2191   28.793   4.2829 -3.928318 9.268016 
1 1 1   18    4    5 o  147.870   2.5765  220.335   7.1822  216.614   12.387  222.220   8.8154  146.839   4.2178  148.901   2.9602 -2.062057 5.152912 
1 1 1   18    4    6 o  109.758   2.3037  120.852   5.0545  122.546   7.0673  119.077   7.2318  110.552   3.1964  108.965   3.3184 1.587387 4.607482 
1 1 1   18    4    7 o  109.904   2.2801  121.149   5.0103  122.383   7.0257  119.872   7.1473  110.477   3.1797  109.330   3.2687 1.147415 4.560122 
1 1 1   18    4    8 o   23.603   4.2206   5.3794   1.9744   3.8238   2.4732   8.1129   3.2785   19.400   5.8726   27.806   6.0634 -8.405399 8.441107 
1 1 1   18    4    9 f   28.245   3.3037   7.9923   1.8136   7.1075   2.3698   9.2430   2.8175   26.181   4.6961   30.309   4.6480 -4.128389 6.607357 
1 1 1   18    4   10 o   31.433   2.9849   9.8703   1.8703   8.9513   2.5356   10.967   2.7699   29.837   4.2491   33.029   4.1932 -3.191435 5.969776 
1 1 1   18    4   11 o  104.763   2.5082  110.639   5.1388  112.325   6.6355  108.114   8.1226  105.812   3.1355  103.715   3.9158 2.096390 5.016469 
1 1 1   18    4   12 o   62.639   2.5269   39.470   3.0795   39.647   3.9293   39.189   4.9580   62.854   3.1257   62.423   3.9713 0.4317093 5.053882 
1 1 1   18    4   13 o   61.856   2.5172   38.416   3.0505   38.617   4.8313   38.283   3.9338   61.960   3.8987   61.752   3.1852 0.2085381 5.034369 
1 1 1   18    4   14 o  117.770   2.8059  139.676   6.6018  147.549   9.3540  131.861   9.3189  121.099   3.8621  114.441   4.0715 6.657448 5.611840 
1 1 1   18    4   15 o   94.900   3.3005   90.101   5.9435   93.616   10.247   88.319   7.2963   96.141   5.3291   93.658   3.8952 2.483063 6.600913 
1 1 1   18    4   16 o   17.569   4.0449   2.8469   1.5537   3.7638   2.7182   2.4019   1.8936   19.399   6.2073   15.740   5.1878 3.659099 8.089732 
1 1 1   18    4   17 o   13.981   3.7762   0.5982   1.4882   2.9767   2.5780  -0.5906   1.8226   17.754   6.0531   10.208   4.5163 7.545539 7.552343 
1 1 1   18    4   18 o   23.436   3.6845   5.7213   1.6390   6.0616   2.6983   5.5222   2.0633   23.922   5.7107   22.951   4.6574 0.9708500 7.369060 
1 1 1   18    4   19 o   10.240   3.2258  -0.6504   1.3088  -1.1799   2.1332  -0.3307   1.6574   10.459   4.7399   10.021   4.3768 0.4383097 6.451569 
1 1 1   18    4   20 o   75.713   2.3759   57.957   3.4277   57.195   5.7851   58.370   4.2551   75.235   3.8447   76.190   2.7924 -0.9552841 4.751750 
1 1 1   18    4   21 o   40.821   2.5651   16.833   2.0924   16.070   2.9640   17.591   2.9543   39.889   3.7153   41.753   3.5379 -1.864491 5.130296 
1 1 1   18    4   22 o   92.014   2.2582   85.332   4.1555   85.086   5.8367   85.584   5.9176   91.884   3.1762   92.144   3.2110 -0.2607346 4.516496 
1 1 1   18    4   23 o   60.476   2.5179   36.462   3.0064   40.041   4.7198   34.020   3.8998   62.903   3.7517   58.049   3.3591 4.854000 5.035752 
1 1 1   18    4   24 o   25.821   4.3436   7.2019   2.2047   7.6404   2.9496   6.6468   3.3188   26.777   5.6800   24.864   6.5731 1.913610 8.687269 
1 1 1   18    4   25 o   65.990   2.8496   46.210   3.5163   51.011   4.4125   37.856   5.8205   71.102   3.1030   60.878   4.7804 10.22335 5.699224 
1 1 1   18    4   26 o   36.128   4.4180   16.339   2.4643   18.495   2.8318   9.6105   5.0021   42.761   3.3112   29.496   8.1922 13.26530 8.836089 
1 1 1   18    4   27 o   58.918   2.7812   35.650   3.0943   36.268   3.8166   34.465   5.2856   59.855   3.1882   57.981   4.5581 1.873627 5.562432 
1 1 1   18    4   28 o   49.988   3.5724   24.221   3.4335   20.354   4.2056   31.951   5.9459   44.475   4.7281   55.501   5.3566 -11.02686 7.144771 
1 1 1   18    4   29 o   33.395   5.3831   13.791   2.8159   14.658   3.0756   9.2963   7.0012   37.846   4.0633   28.945   9.9700 8.900705 10.76623 
1 1 1   18    4   30 f   54.838   5.2291   31.349   5.7351   31.349   5.7351  ?   ?    54.838   5.2291  ?   ?       ?      ? 
1 1 1   18    4   31 o   39.756   3.3115   16.316   2.5648   16.056   3.2678   16.734   4.1392   39.501   4.1363   40.011   5.1725 -0.5095215 6.622967 
1 1 1   18    4   32 o   32.353   4.4545   11.674   2.6073   12.067   3.1474   10.814   4.6548   34.048   4.6221   30.657   7.6161 3.390055 8.908941 
1 1 1   18    4   33 o   40.585   3.8358   17.152   2.9086   16.492   3.5104   18.597   5.1952   39.779   4.4123   41.392   6.2757 -1.612591 7.671610 
1 1 1   18    4   34 o   22.726   4.9029   5.2857   2.3288   4.0287   2.8261   7.9447   4.1104   19.331   6.3377   26.121   7.4823 -6.790184 9.805716 
1 1 1   18    4   35 f   22.139   4.8722   5.5239   2.3098   5.4486   2.8359   5.6724   3.9810   21.921   6.1946   22.357   7.5221 -0.4355698 9.744496 
1 1 1   18    4   36 o   12.002   3.8356  -1.5291   1.9204  -2.7102   2.4283   0.4433   3.1381   9.6861   4.6070   14.319   6.1338 -4.632521 7.671294 
1 1 1   18    4   37 o   20.161   4.6014   4.8601   2.3578   6.6126   2.7502   0.0000   4.5800   24.110   5.7717   16.213   7.1679 7.897078 9.202783 
1 1 1   18    4   38 o   18.923   5.0875   3.2215   2.9695  -1.1393   4.7869   5.9493   3.7860   15.509   7.0513   22.337   7.3356 -6.827616 10.17502 
1 1 1   18    4   39 o   23.411   4.9222   6.6420   2.4304   6.8403   3.0196   6.2773   4.0957   24.119   6.2209   22.703   7.6297 1.415819 9.844417 
1 1 1   18    4   40 o   27.285   5.5602   8.5377   2.9290   8.5377   2.9290  ?   ?    27.285   5.5602  ?   ?       ?      ? 
1 1 1   18    4   41 o   37.320   6.0484   16.235   4.5145   16.235   4.5145  ?   ?    37.320   6.0484  ?   ?       ?      ? 
1 1 1   18    4   42 o   11.874   3.7251  -0.2028   1.7476   0.0001   2.2863  -0.4879   2.7103   11.686   5.1220   12.063   5.4103 -0.3767738 7.450267 
1 1 1   18    4   43 o   21.978   4.6127   6.2310   2.1219   6.4624   2.5441   5.7023   3.8462   23.174   5.5534   20.782   7.3668 2.391281 9.225467 
1 1 1   18    4   44 o   14.264   3.9675   1.6274   1.6312   0.8032   2.0570   3.0238   2.6775   12.112   5.0667   16.415   6.1067 -4.303572 7.934969 
1 1 1   18    5    0 o   15.605   5.0331   3.5654   2.3964   3.5654   2.3964   3.5654   2.3964   15.605   7.1179   15.605   7.1179 -0.000000 0.000000 
1 1 1   18    5    1 o   33.234   3.0162   11.056   1.9882   13.159   2.9071   9.2086   2.7252   36.201   4.0153   30.268   4.5019 5.933311 6.032394 
1 1 1   18    5    2 o   33.693   3.1814   11.234   2.0797   12.122   3.4364   10.721   2.6124   34.709   4.9504   32.676   3.9973 2.032207 6.362770 
1 1 1   18    5    3 f   20.689   4.7797   4.2415   2.3135   2.4795   3.8451   5.2414   2.8965   18.931   7.2475   22.448   6.2336 -3.517376 9.559473 
1 1 1   18    5    4 o   79.031   3.3206   65.146   4.4139   58.485   8.9455   67.289   5.0747   76.134   5.8748   81.928   3.0971 -5.793640 6.641198 
1 1 1   18    5    5 o   49.639   2.7580   25.150   2.6524   22.946   4.2136   26.596   3.4136   47.780   4.4093   51.497   3.3143 -3.716927 5.516069 
1 1 1   18    5    6 o   51.614   2.5071   26.853   2.5734   29.826   3.6156   23.801   3.6637   54.534   3.3150   48.694   3.7619 5.839546 5.014109 
1 1 1   18    5    7 o   70.605   2.2928   50.030   3.2348   52.303   4.5641   47.737   4.5853   72.223   3.1598   68.988   3.3232 3.234634 4.585631 
1 1 1   18    5    8 o   76.910   2.2542   59.276   3.4652   56.404   4.8345   62.310   4.9694   74.993   3.2233   78.827   3.1521 -3.833923 4.508398 
1 1 1   18    5    9 o   93.753   3.1195   88.148   5.8492   88.148   5.8492  ?   ?    93.753   3.1195  ?   ?       ?      ? 
1 1 1   18    5   10 o   15.720   3.8032   1.8038   1.7569   4.0748   2.1676  -2.5455   2.9996   19.768   5.3516   11.671   5.4055 8.097271 7.606447 
1 1 1   18    5   11 o   74.797   2.4927   55.299   3.6607   51.838   4.6868   60.715   5.8624   71.866   3.2608   77.729   3.7711 -5.862251 4.985364 
1 1 1   18    5   12 f   25.023   3.9908   6.5840   1.9530   6.1184   2.7422   7.0632   2.7821   24.107   5.7582   25.938   5.5271 -1.830379 7.981593 
1 1 1   18    5   13 o   83.912   2.7090   70.926   4.5354   76.647   6.4198   65.225   6.4082   87.314   3.6763   80.509   3.9798 6.805138 5.417918 
1 1 1   18    5   14 o   64.150   3.4169   41.098   4.1533   40.147   5.0866   43.003   7.1942   63.144   4.0278   65.156   5.5207 -2.012016 6.833842 
1 1 1   18    5   15 o   39.651   3.7169   15.699   2.5269   15.488   2.8963   16.372   5.1712   39.229   3.6914   40.072   6.4524 -0.8428192 7.433702 
1 1 1   18    5   16 o   53.609   2.6001   28.426   2.7447   26.203   3.5311   31.820   4.3625   51.029   3.4599   56.188   3.8821 -5.158978 5.200132 
1 1 1   18    5   17 o   37.266   2.9763   14.181   2.1453   14.678   2.7363   13.388   3.4560   38.174   3.5840   36.359   4.7527 1.815639 5.952574 
1 1 1   18    5   18 o   74.532   2.7769   56.017   4.1354   52.688   5.7678   59.537   5.9324   72.244   3.9919   76.820   3.8613 -4.575333 5.553800 
1 1 1   18    5   19 o  118.043   2.6110  142.070   6.0414  132.358   9.3462  149.039   7.9179  114.425   4.0840  121.661   3.2541 -7.236412 5.221901 
1 1 1   18    5   20 o   85.065   2.5772   73.896   4.3060   67.960   6.5903   78.318   5.6880   81.963   4.0203   88.168   3.2257 -6.205040 5.154405 
1 1 1   18    5   21 o   54.533   2.7593   30.249   2.9752   28.737   4.4957   31.428   3.9685   53.262   4.2203   55.804   3.5557 -2.542164 5.518531 
1 1 1   18    5   22 o  127.749   3.4037  168.111   7.6201  162.169   14.783  170.261   8.8927  125.620   5.8838  129.878   3.4235 -4.257118 6.807329 
1 1 1   18    5   23 o   94.708   3.5772   93.827   6.5207   82.561   10.381  101.168   8.3803   89.584   5.7940   99.832   4.1972 -10.24770 7.154493 
1 1 1   18    5   24 o   38.365   3.3755   14.878   2.5775   13.220   3.4660   16.929   3.8554   35.989   4.8153   40.740   4.7317 -4.751385 6.751057 
1 1 1   18    5   25 o   33.336   3.7798   12.248   2.2441   13.526   2.7681   9.7972   3.8331   36.529   3.7889   30.144   6.5416 6.384892 7.559655 
1 1 1   18    5   26 o   18.478   4.4892   3.1819   1.8687   2.9990   2.2135   3.6355   3.4861   17.249   5.6090   19.706   7.0106 -2.457861 8.978303 
1 1 1   18    5   27 o   19.579   4.7442   2.3735   1.9019   1.2935   2.1116   7.0153   4.3776   13.761   5.3470   25.398   7.8383 -11.63718 9.488391 
1 1 1   18    5   28 o   84.380   3.5603   75.297   5.7208   67.419   9.3695   79.979   7.2235   80.306   5.8336   88.453   4.0833 -8.146294 7.120676 
1 1 1   18    5   29 o   23.926   6.1147   5.6057   3.6250   5.3599   4.4738   6.0755   6.1854   22.883   7.9613   24.970   9.2832 -2.087627 12.22946 
1 1 1   18    5   30 o   22.221   5.8726   4.3885   3.2722   3.8115   3.9007   5.7589   6.0113   20.138   7.3906   24.305   9.1285 -4.167301 11.74523 
1 1 1   18    5   31 o   28.587   4.2051   8.9291   2.3160   9.3577   2.9782   8.2734   3.6837   29.968   4.9690   27.206   6.7854 2.761827 8.410251 
1 1 1   18    5   32 o   33.875   4.6897   12.582   2.8193   12.468   3.3304   12.871   5.2960   34.525   4.8231   33.225   8.0443 1.300709 9.379452 
1 1 1   18    5   33 o   21.603   4.6278   4.3743   2.0217   3.1180   2.3717   7.7143   3.8671   17.328   5.8059   25.877   7.2082 -8.549549 9.255667 
1 1 1   18    5   34 o   16.228   4.6106   1.8281   2.2553   2.7103   2.6588  -0.4352   4.2585   16.841   6.1093   15.616   6.9069 1.224871 9.221117 
1 1 1   18    5   35 o   19.129   4.8134   3.6924   2.2329   3.3152   2.7526   4.4183   3.8184   17.867   6.2420   20.392   7.3289 -2.524809 9.626800 
1 1 1   18    5   36 o   31.586   5.0781   11.870   3.1398   13.350   4.2499   10.092   4.6589   34.270   6.4376   28.903   7.8554 5.366882 10.15628 
1 1 1   18    5   37 o   28.284   4.7506   9.1070   2.5539   8.3853   3.1578   10.472   4.3426   27.082   5.9897   29.486   7.3753 -2.403994 9.501148 
1 1 1   18    5   38 o   21.144   4.8947   5.4454   2.3941   6.2922   2.7784   3.0040   4.7176   23.307   5.9414   18.980   7.7803 4.327173 9.789444 
1 1 1   18    5   39 o   19.479   4.9041   4.2001   2.2397   4.3484   2.5846   3.7528   4.4882   19.447   6.0270   19.511   7.7379 -0.6396675E-01 9.808209 
1 1 1   18    5   40 o   8.1691   3.9219  -2.3867   1.8517  -2.3867   1.8517  ?   ?    8.1691   3.9219  ?   ?       ?      ? 
1 1 1   18    5   41 o   25.477   5.1767   8.4369   2.7948   9.3036   3.8709   7.4930   4.0395   27.047   7.0752   23.907   7.5587 3.140133 10.35335 
1 1 1   18    5   42 o   21.837   4.9147   6.0025   2.4046   5.8969   3.2233   6.1350   3.6108   21.724   6.7303   21.950   7.1638 -0.2258282 9.829370 
1 1 1   18    5   43 o   13.975   3.8335   1.5766   1.7138   3.1069   2.1282  -1.2459   2.8903   16.369   5.4999   11.581   5.3417 4.787818 7.666966 
1 1 1   18    5   44 o   23.963   4.4300   7.5785   2.1717   8.5859   2.7237   5.8202   3.5984   27.003   5.2301   20.924   7.1515 6.078770 8.859935 
1 1 1   18    6    0 o   32.933   3.0980   11.438   2.8055   11.438   2.8055   11.438   2.8055   32.933   4.3812   32.933   4.3812 -0.000000 0.000000 
1 1 1   18    6    1 o   91.659   2.2522   84.187   4.1275   86.395   5.9251   82.105   5.7531   92.826   3.1915   90.493   3.1788 2.333176 4.504483 
1 1 1   18    6    2 o  178.136   3.1807  319.253   11.313  341.794   16.048  296.985   15.950  184.421   4.3509  171.850   4.6408 12.57138 6.361424 
1 1 1   18    6    3 o  126.399   3.0846  150.089   6.9083  183.479   13.940  139.220   7.9537  134.982   5.1638  117.815   3.3755 17.16716 6.169137 
1 1 1   18    6    4 o   46.957   2.7477   21.708   2.5312   24.288   4.0754   20.088   3.2297   49.171   4.1442   44.742   3.6092 4.428513 5.495466 
1 1 1   18    6    5 o   45.546   2.8416   20.539   2.5672   23.205   3.9520   18.592   3.3768   48.063   4.1113   43.030   3.9238 5.033195 5.683188 
1 1 1   18    6    6 o   50.536   2.4535   25.603   2.4788   26.500   3.5626   24.762   3.4511   51.393   3.4660   49.679   3.4734 1.714211 4.906929 
1 1 1   18    6    7 o   61.967   2.3794   38.580   2.9418   41.662   4.1616   35.502   4.1591   64.452   3.2284   59.482   3.4962 4.970554 4.758779 
1 1 1   18    6    8 o   75.061   2.2992   56.682   3.4404   61.216   4.8273   52.002   4.9044   78.132   3.0892   71.990   3.4063 6.141792 4.598483 
1 1 1   18    6    9 o  130.680   3.4652  172.565   7.5642  172.999   8.6020  171.085   15.886  131.311   3.2754  130.049   6.1076 1.261108 6.930484 
1 1 1   18    6   10 f   97.844   3.4725   98.190   5.5728   99.499   6.3103   93.550   11.879   99.581   3.1684   96.106   6.1802 3.475380 6.945005 
1 1 1   18    6   11 o   40.095   2.9468   14.921   2.2674   11.664   2.7773   21.430   3.9261   34.049   4.0784   46.140   4.2546 -12.09125 5.893636 
1 1 1   18    6   12 o   81.209   2.5171   65.690   4.0516   70.484   6.2400   62.196   5.3274   83.729   3.7263   78.690   3.3851 5.039589 5.034275 
1 1 1   18    6   13 o   98.925   2.5218   98.165   4.9458   99.907   7.5367   96.848   6.5546   99.663   3.7811   98.188   3.3378 1.474892 5.043543 
1 1 1   18    6   14 o   64.252   2.9458   41.812   3.7585   43.728   5.0957   39.526   5.5659   65.908   3.8657   62.596   4.4459 3.312805 5.891537 
1 1 1   18    6   15 o   80.209   2.6573   65.907   4.0797   68.996   5.1487   60.696   6.6879   82.866   3.1066   77.551   4.3119 5.314590 5.314503 
1 1 1   18    6   16 o   18.299   3.8786   2.8085   1.6022   1.1535   2.0115   5.6804   2.6498   13.425   5.2182   23.173   5.7399 -9.748692 7.757265 
1 1 1   18    6   17 o   63.618   2.5673   41.078   3.1811   42.166   4.0916   39.415   5.0580   64.749   3.1596   62.487   4.0473 2.261925 5.134545 
1 1 1   18    6   18 o   73.797   2.5603   55.798   3.6637   59.054   4.7239   50.884   5.8036   76.624   3.0826   70.970   4.0888 5.653511 5.120577 
1 1 1   18    6   19 o   33.488   3.1918   11.588   2.0640   12.330   2.6506   10.445   3.2896   34.943   3.7927   32.032   5.1349 2.910934 6.383653 
1 1 1   18    6   20 o   52.371   2.6854   27.709   2.7637   27.691   3.5902   27.736   4.3300   52.400   3.4258   52.341   4.1363 0.5898285E-01 5.370709 
1 1 1   18    6   21 o   30.558   3.9095   9.6472   2.3326   10.912   3.4302   8.5596   3.1814   32.701   5.2449   28.415   5.7989 4.285908 7.818944 
1 1 1   18    6   22 o   92.100   3.4898   87.923   5.9838   82.543   10.417   90.572   7.3101   89.612   5.8124   94.588   3.8642 -4.975624 6.979669 
1 1 1   18    6   23 o   16.347   3.9004   1.4244   1.8640  -2.0928   2.6189   5.0350   2.6535   10.943   5.0617   21.751   5.9358 -10.80780 7.800894 
1 1 1   18    6   24 o   42.657   3.0181   18.548   2.5494   18.109   3.8606   18.887   3.3948   42.156   4.5790   43.158   3.9331 -1.002190 6.036236 
1 1 1   18    6   25 o   90.551   2.9116   83.155   5.2665   79.058   7.2377   87.766   7.6777   88.192   4.1034   92.911   4.1317 -4.719765 5.823131 
1 1 1   18    6   26 o   32.700   4.0990   11.228   2.5899   11.019   3.3995   11.517   3.9983   32.695   5.1989   32.706   6.3387 -0.1100540E-01 8.197997 
1 1 1   18    6   27 o   55.491   4.2557   32.130   4.7193   33.238   6.8432   31.126   6.5170   56.382   6.0686   54.600   5.9679 1.781803 8.511444 
1 1 1   18    6   28 o   63.762   3.8258   43.205   4.6783   38.605   7.5313   46.096   5.9698   60.540   6.2201   66.984   4.4562 -6.443512 7.651605 
1 1 1   18    6   29 o   54.430   8.8169   0.0000   0.0000  ?   ?    32.912   9.5980  ?   ?    54.430   8.8169      ?      ? 
1 1 1   18    6   30 o   46.303   5.2269   0.0000   0.0000  ?   ?    22.416   4.8404  ?   ?    46.303   5.2269      ?      ? 
1 1 1   18    6   31 o   57.245   3.6632   33.561   4.1301   38.530   6.5723   30.318   5.3095   60.548   5.4273   53.943   4.9214 6.605328 7.326397 
1 1 1   18    6   32 o   27.960   4.4433   8.9082   2.4941   11.134   3.3585   6.1718   3.7241   32.497   5.1675   23.423   7.2298 9.073860 8.886650 
1 1 1   18    6   33 o   40.698   4.5686   19.732   3.2566   22.799   4.0537   14.149   5.4688   46.773   4.3334   34.623   8.0442 12.15006 9.137136 
1 1 1   18    6   34 o   13.618   4.1366   0.0343   2.0950   1.3714   2.6466  -2.2098   3.4287   14.683   5.8988   12.554   5.8008 2.129640 8.273171 
1 1 1   18    6   35 o   30.111   5.4531   10.769   3.3231   13.105   4.8784   8.7473   4.5391   33.275   7.5086   26.947   7.9100 6.327879 10.90626 
1 1 1   18    6   36 o   58.022   3.5925   35.316   3.9575   33.740   4.8465   38.470   6.8560   56.681   4.2753   59.364   5.7745 -2.683456 7.184912 
1 1 1   18    6   37 o   18.251   4.5565   3.4702   2.2740   5.2355   2.8266   0.2309   3.8289   21.310   6.2376   15.192   6.6437 6.118482 9.113006 
1 1 1   18    6   38 o   16.963   4.4020   2.4190   2.2795   5.0243   2.9208  -1.6399   3.6457   20.756   6.4020   13.170   6.0438 7.586345 8.804095 
1 1 1   18    6   39 o   13.824   4.2007  -0.0616   2.0599  -1.3120   2.5797   2.1385   3.4218   11.139   5.1002   16.509   6.6763 -5.370060 8.401457 
1 1 1   18    6   40 o   15.738   5.8406   2.4883   2.4462   2.4883   2.4462  ?   ?    15.738   5.8406  ?   ?       ?      ? 
1 1 1   18    6   41 o   12.121   5.3308   0.0000   2.4938   0.0000   2.4938  ?   ?    12.121   5.3308  ?   ?       ?      ? 
1 1 1   18    6   42 o   20.299   4.9254   5.1537   2.4132   5.1079   3.2978   5.2065   3.5408   20.237   6.8463   20.360   7.0827 -0.1227360 9.850718 
1 1 1   18    6   43 o   16.260   4.4584   2.7870   2.1140   3.5913   2.6112   1.2572   3.6012   17.417   6.0801   15.103   6.5224 2.314856 8.916817 
1 1 1   18    6   44 o   13.761   3.9425   1.5633   1.7065   2.1024   2.2089   0.7651   2.6876   14.392   5.4980   13.130   5.6521 1.261722 7.885052 
1 1 1   18    7    0 o   78.286   2.3286   61.698   5.1364   61.698   5.1364   61.698   5.1364   78.286   3.2932   78.286   3.2932 -0.000000 0.000000 
1 1 1   18    7    1 o   91.346   2.5374   83.353   4.5119   85.335   7.3084   82.133   5.7354   92.185   3.9640   90.507   3.1685 1.677841 5.074703 
1 1 1   18    7    2 o   69.448   2.8573   48.297   3.9514   54.990   5.7487   42.304   5.4402   74.007   3.8839   64.890   4.1919 9.117111 5.714602 
1 1 1   18    7    3 o   48.829   2.8779   24.937   2.6680   20.294   4.2754   27.899   3.4144   44.913   4.7596   52.745   3.2367 -7.831989 5.755891 
1 1 1   18    7    4 o   71.124   2.5707   51.387   3.5623   47.835   5.6103   53.786   4.6112   69.009   4.0649   73.240   3.1480 -4.231857 5.141358 
1 1 1   18    7    5 o   42.814   2.9285   18.546   2.4588   17.724   3.8302   19.123   3.2067   41.979   4.5620   43.649   3.6733 -1.669914 5.857084 
1 1 1   18    7    6 o   30.165   3.0937   9.1807   1.8533   10.507   2.6353   7.8834   2.6068   32.338   4.0747   27.992   4.6564 4.346470 6.187493 
1 1 1   18    7    7 o  190.993   2.6812  366.362   10.241  370.780   14.433  361.884   14.532  192.160   3.7556  189.826   3.8277 2.334366 5.362454 
1 1 1   18    7    8 o   39.470   3.5911   15.645   2.7919   19.636   4.1033   12.205   3.8096   44.166   4.6453   34.775   5.4776 9.391296 7.182141 
1 1 1   18    7    9 f   60.405   2.7501   36.496   3.1858   36.063   3.9659   37.284   5.3491   59.944   3.3080   60.866   4.3942 -0.9217987 5.500146 
1 1 1   18    7   10 o  124.865   3.4980  161.128   7.3055  164.488   8.3534  150.200   15.066  128.008   3.2628  121.722   6.1886 6.286713 6.996021 
1 1 1   18    7   11 o  188.803   2.9220  356.996   10.864  368.892   17.037  348.844   14.104  191.342   4.4518  186.264   3.7859 5.077911 5.843971 
1 1 1   18    7   12 o   59.148   2.6116   35.200   3.0419   35.039   4.7285   35.314   3.9731   59.004   4.0069   59.292   3.3505 -0.2880096 5.223150 
1 1 1   18    7   13 o   13.759   3.5490   0.4533   1.5558   3.3080   2.1743  -2.5417   2.2271   18.040   5.5154   9.4792   4.4680 8.560570 7.098083 
1 1 1   18    7   14 o   96.283   2.6072   93.157   4.8126   92.800   6.0006   93.801   8.0575   96.112   3.1217   96.454   4.1768 -0.3422775 5.214478 
1 1 1   18    7   15 o   15.544   4.2631   1.3764   1.7197   0.9679   2.0136   2.4770   3.3056   13.113   5.1884   17.976   6.7657 -4.862875 8.526110 
1 1 1   18    7   16 o   76.249   2.2924   58.279   3.4882   55.541   4.7453   61.498   5.1449   74.313   3.1928   78.184   3.2903 -3.870438 4.584703 
1 1 1   18    7   17 o   30.154   3.1149   9.0489   1.8630   7.7779   2.4673   10.735   2.8414   27.727   4.4493   32.581   4.3605 -4.853985 6.229772 
1 1 1   18    7   18 o   39.775   2.7225   15.947   2.1556   15.735   2.9021   16.208   3.2193   39.497   3.6738   40.052   4.0189 -0.5549812 5.445057 
1 1 1   18    7   19 o   47.570   2.6035   23.386   2.4177   27.097   3.2764   18.950   3.5825   51.871   3.1582   43.269   4.1398 8.602802 5.206938 
1 1 1   18    7   20 o  106.570   2.5551  114.922   5.3080  115.902   6.8038  113.397   8.4850  107.267   3.1714  105.873   4.0071 1.393883 5.110289 
1 1 1   18    7   21 o   16.474   4.2942   2.2353   1.8662   2.4515   2.6974   2.0367   2.5847   16.915   6.1519   16.034   5.9929 0.8815517 8.588421 
1 1 1   18    7   22 o   62.515   2.8648   39.575   3.5724   43.678   5.1479   35.764   4.9616   65.664   3.9199   59.366   4.1789 6.297676 5.729621 
1 1 1   18    7   23 o   68.562   2.5652   47.064   3.4477   45.215   4.4173   49.944   5.5150   66.924   3.3002   70.199   3.9281 -3.274788 5.130424 
1 1 1   18    7   24 o   17.450   4.0747   2.6467   1.7194   1.1891   2.2614   4.6438   2.6471   13.964   5.5070   20.935   6.0070 -6.970563 8.149304 
1 1 1   18    7   25 o   23.489   4.0625   5.8478   1.8550   5.6032   2.3623   6.2412   2.9959   22.914   5.2627   24.065   6.1904 -1.151684 8.125063 
1 1 1   18    7   26 o   15.070   4.0988  -0.1596   1.7402  -1.8102   2.0338   4.3507   3.3620   9.4540   4.4064   20.687   6.9125 -11.23255 8.197537 
1 1 1   18    7   27 o  109.215   3.6076  126.659   7.3134  133.586   8.9855  113.064   12.588  114.473   3.9247  103.957   6.0544 10.51634 7.215196 
1 1 1   18    7   28 o   35.313   5.1084   12.929   3.6078   12.929   3.6078  ?   ?    35.313   5.1084  ?   ?       ?      ? 
1 1 1   18    7   30 o   16.013   6.9519   0.0000   0.0000  ?   ?   -0.0000   4.1317  ?   ?    16.013   6.9519      ?      ? 
1 1 1   18    7   31 o   30.889   5.5848   10.997   3.4603   10.853   5.1051   11.119   4.7063   30.587   8.1827   31.191   7.6028 -0.6041756 11.16956 
1 1 1   18    7   32 o   18.408   5.3299   1.7991   3.1912   3.7543   4.6099  -0.0000   4.4221   20.469   7.9112   16.348   7.1446 4.121361 10.65989 
1 1 1   18    7   33 o   25.633   5.7732   7.7513   3.3609   6.5875   5.1764   8.5994   4.4190   24.205   8.5496   27.061   7.7602 -2.855473 11.54632 
1 1 1   18    7   34 o   41.743   5.1289   20.055   4.1093   17.973   6.1690   21.716   5.5096   38.876   8.1908   44.610   6.1753 -5.733574 10.25787 
1 1 1   18    7   35 o   66.750   5.8556   0.0000   0.0000  ?   ?    48.633   7.8172  ?   ?    66.750   5.8556      ?      ? 
1 1 1   18    7   36 o   29.594   5.7597   10.924   3.5366   9.4489   5.4516   11.995   4.6471   27.462   8.7911   31.726   7.4441 -4.263817 11.51944 
1 1 1   18    7   37 o   14.460   4.5570  -0.5971   2.7251  -3.2112   4.4816   0.9364   3.4326   13.689   6.4228   15.231   6.4663 -1.542229 9.114039 
1 1 1   18    7   38 o   32.890   5.6250   13.448   3.6578   15.673   5.4621   11.639   4.9253   35.456   7.9064   30.324   8.0032 5.131622 11.25000 
1 1 1   18    7   39 o   48.895   6.6235   27.666   6.4772   27.666   6.4772  ?   ?    48.895   6.6235  ?   ?       ?      ? 
1 1 1   18    7   40 o   20.683   7.7077   5.1078   4.2691   5.1078   4.2691  ?   ?    20.683   7.7077  ?   ?       ?      ? 
1 1 1   18    7   42 o   26.503   4.9037   9.0124   2.9455   14.508   4.2689   4.0185   4.0695   34.316   6.4570   18.689   7.3820 15.62730 9.807450 
1 1 1   18    7   43 o   16.415   4.1619   2.8568   1.9604   4.7681   2.5327   0.0000   3.0963   19.721   5.9374   13.110   5.8338 6.610955 8.323762 
1 1 1   18    7   44 o   17.361   4.4204   3.2158   2.1549   0.6584   3.0015   5.9360   3.0956   13.462   5.8849   21.260   6.5975 -7.797144 8.840806 
1 1 1   18    8    0 o  125.464   2.3250  157.968   8.2379  157.968   8.2379  157.968   8.2379  125.464   3.2880  125.464   3.2880 -0.000000 0.000000 
1 1 1   18    8    1 f   77.501   2.5670   61.126   3.8688   64.308   5.0001   56.378   6.1071   80.086   3.1217   74.916   4.0760 5.170219 5.134097 
1 1 1   18    8    2 o   61.828   2.5892   37.442   3.1355   42.855   5.0891   34.131   3.9809   65.327   3.8950   58.329   3.4125 6.998970 5.178442 
1 1 1   18    8    3 o   32.868   3.2770   11.014   2.1094   10.056   3.2517   11.709   2.7717   31.596   5.1457   34.141   4.0593 -2.544737 6.554083 
1 1 1   18    8    4 o   66.167   2.5641   44.188   3.3298   42.617   5.1879   45.289   4.3423   65.136   3.9823   67.198   3.2309 -2.061920 5.128160 
1 1 1   18    8    5 o  104.534   2.5136  108.645   5.1669  115.130   8.1834  104.347   6.6629  107.073   3.8214  101.994   3.2663 5.079880 5.027116 
1 1 1   18    8    6 o  196.486   2.7160  387.760   10.673  386.155   15.057  389.381   15.131  196.077   3.8397  196.894   3.8423 -0.8165894 5.431981 
1 1 1   18    8    7 o  161.585   2.8355  265.085   8.9145  274.838   11.478  250.261   14.151  165.471   3.4684  157.699   4.4868 7.771515 5.671043 
1 1 1   18    8    8 o   67.220   2.9256   45.279   3.9200   40.357   5.3839   50.832   5.7188   63.336   4.2502   71.104   4.0214 -7.767998 5.851137 
1 1 1   18    8    9 o   23.526   4.1408   5.1223   2.0487   2.3143   2.6097   9.6315   3.3071   16.667   6.0521   30.384   5.6532 -13.71696 8.281640 
1 1 1   18    8   10 o   81.791   2.4916   66.370   4.0277   72.538   6.2944   62.094   5.2411   84.948   3.7049   78.634   3.3326 6.313751 4.983203 
1 1 1   18    8   11 o   89.041   2.8229   80.128   5.0050   85.395   6.9240   74.364   7.2431   92.151   3.7569   85.932   4.2145 6.219574 5.645866 
1 1 1   18    8   12 o  110.724   2.5485  122.502   5.5711  127.922   8.6765  118.700   7.2670  112.753   3.8476  108.695   3.3429 4.058006 5.096910 
1 1 1   18    8   13 o   94.725   2.7708   90.468   5.2275   91.625   7.1025   89.100   7.7218   95.419   3.7217   94.031   4.1060 1.388542 5.541698 
1 1 1   18    8   14 o   93.102   2.6583   88.169   4.7198   90.313   5.8915   84.329   7.8863   94.802   3.1072   91.403   4.3140 3.399559 5.316577 
1 1 1   18    8   15 f   70.417   2.5592   48.763   3.4698   45.840   4.2993   54.223   5.8764   67.518   3.1838   73.315   4.0076 -5.796974 5.118364 
1 1 1   18    8   16 o   62.080   2.3622   39.339   2.8895   43.534   3.9132   34.310   4.2846   65.812   2.9730   58.348   3.6716 7.464790 4.724373 
1 1 1   18    8   17 o   29.251   3.4827   8.9215   1.9425   9.3653   2.5356   8.2912   3.0221   30.441   4.1647   28.060   5.5831 2.381325 6.965381 
1 1 1   18    8   18 o  187.836   2.6656  356.223   10.012  356.247   14.033  356.199   14.289  187.858   3.7351  187.813   3.8040 0.4530334E-01 5.331194 
1 1 1   18    8   19 o   66.571   2.3457   44.632   3.1059   44.305   4.1723   45.038   4.6516   66.325   3.1453   66.818   3.4808 -0.4928055 4.691362 
1 1 1   18    8   20 o   75.619   2.5495   57.422   3.8227   60.000   5.8520   55.504   5.0487   77.052   3.7974   74.186   3.4028 2.866531 5.098910 
1 1 1   18    8   21 o   26.177   4.3551   7.4273   2.2493   6.1594   3.3223   8.5002   3.0562   24.016   6.6785   28.338   5.5915 -4.322418 8.710149 
1 1 1   18    8   22 o  102.669   2.3171  106.354   4.7473  105.984   6.4966  106.778   6.9541  102.507   3.1688  102.830   3.3814 -0.3225708 4.634113 
1 1 1   18    8   23 f   62.900   2.3761   39.970   2.9783   40.045   4.0462   39.881   4.3998   62.992   3.2117   62.808   3.5026 0.1836166 4.752163 
1 1 1   18    8   24 o   54.131   2.4629   29.572   2.6616   28.558   3.6350   30.744   3.9079   53.144   3.4200   55.118   3.5450 -1.973911 4.925762 
1 1 1   18    8   25 o   55.679   2.4536   31.140   2.7136   29.286   3.5937   33.599   4.1389   53.794   3.3403   57.565   3.5950 -3.770840 4.907274 
1 1 1   18    8   26 o   24.341   4.2698   6.8253   2.3700   10.075   3.0216   1.6300   3.8207   31.298   4.8270   17.385   7.0446 13.91371 8.539687 
1 1 1   18    8   27 f   42.621   3.7317   18.973   3.0455   19.364   3.8227   18.294   5.0392   43.456   4.3983   41.786   6.0298 1.670696 7.463459 
1 1 1   18    8   28 o   75.937   3.9710   58.953   6.0309   58.953   6.0309  ?   ?    75.937   3.9710  ?   ?       ?      ? 
1 1 1   18    8   29 o   31.395   10.684   0.0000   0.0000  ?   ?    11.554   8.0316  ?   ?    31.395   10.684      ?      ? 
1 1 1   18    8   30 f   84.876   3.5370   74.650   5.9334   77.959   9.1945   72.289   7.7671   86.245   5.3305   83.508   4.6505 2.736900 7.073996 
1 1 1   18    8   31 o   47.444   3.7977   23.466   3.4166   22.874   4.1944   24.634   5.8899   46.945   4.4674   47.943   6.1426 -0.9980278 7.595356 
1 1 1   18    8   32 o   15.553   4.3603   1.7301   2.0034   2.5359   2.3817  -0.2194   3.7047   16.239   5.7929   14.868   6.5184 1.370997 8.720514 
1 1 1   18    8   33 o   19.808   4.6098   4.3011   2.3306   6.1490   2.8626   0.6683   4.0137   23.398   6.0675   16.217   6.9417 7.180977 9.219672 
1 1 1   18    8   34 o   23.168   5.2093   5.8627   2.7946   3.6971   3.7420   8.5938   4.2022   19.367   7.2164   26.969   7.5146 -7.602121 10.41855 
1 1 1   18    8   35 o   42.365   4.4698   20.890   3.4051   23.151   4.2798   16.990   5.6207   46.831   4.5694   37.898   7.6835 8.933445 8.939574 
1 1 1   18    8   36 o   30.589   4.8509   11.372   2.9547   13.826   3.8657   7.9243   4.5821   35.690   5.4157   25.487   8.0495 10.20255 9.701761 
1 1 1   18    8   37 o   54.707   4.8875   35.216   5.1798   29.919   7.8645   39.274   6.8838   49.896   7.8809   59.519   5.7829 -9.622940 9.774998 
1 1 1   18    8   38 o   16.941   4.6504   1.8088   2.2981  -0.0789   2.8921   5.0424   3.7852   13.067   5.7438   20.816   7.3153 -7.748815 9.300782 
1 1 1   18    8   39 f   20.248   6.4449   4.8069   2.9332   4.8069   2.9332  ?   ?    20.248   6.4449  ?   ?       ?      ? 
1 1 1   18    8   40 o   19.133   4.1795   4.1245   2.2675   7.4829   2.8444  -1.7306   3.7558   25.196   5.7666   13.069   6.0513 12.12702 8.358930 
1 1 1   18    8   41 o   16.739   6.7624   0.0000   0.0000  ?   ?    2.5079   3.5058  ?   ?    16.739   6.7624      ?      ? 
1 1 1   18    8   42 o   13.357   5.6093   1.0600   2.5371   1.0600   2.5371  ?   ?    13.357   5.6093  ?   ?       ?      ? 
1 1 1   18    8   43 o   21.119   4.6373   5.4413   2.7340  -0.5223   4.2077   9.7987   3.5967   14.384   6.5587   27.855   6.5574 -13.47117 9.274512 
1 1 1   18    9    0 o   61.735   2.3264   38.494   4.0379   38.494   4.0379   38.494   4.0379   61.735   3.2900   61.735   3.2900 -0.000000 0.000000 
1 1 1   18    9    1 f  127.956   2.8511  164.486   7.2962  164.862   10.345  164.115   10.292  128.100   4.0378  127.811   4.0264 0.2892075 5.702188 
1 1 1   18    9    2 f   89.212   2.2659   79.809   4.0401   75.828   5.6677   83.921   5.7606   86.946   3.2593   91.478   3.1486 -4.531647 4.531769 
1 1 1   18    9    3 o  157.771   2.7881  250.851   8.6113  246.062   13.585  254.069   11.134  156.433   4.3420  159.110   3.4989 -2.677841 5.576274 
1 1 1   18    9    4 o   20.845   3.9248   4.7522   1.8712   1.0693   2.9865   7.1322   2.4008   15.477   6.2460   26.214   4.7544 -10.73741 7.849611 
1 1 1   18    9    5 o  280.941   3.7090  796.300   20.423  794.554   32.239  797.470   26.395  280.445   5.7478  281.437   4.6894 -0.9918213 7.418097 
1 1 1   18    9    6 o  110.307   2.5860  123.116   5.5527  126.381   7.1337  118.096   8.8449  112.235   3.1780  108.379   4.0805 3.855911 5.172090 
1 1 1   18    9    7 o   33.469   3.3467   10.985   2.1869   9.9915   2.7585   12.665   3.5880   31.506   4.3778   35.432   5.0632 -3.926012 6.693366 
1 1 1   18    9    8 o  103.666   2.4789  106.136   5.0300   99.700   6.4005  116.530   8.1340   99.663   3.2111  107.670   3.7773 -8.006950 4.957725 
1 1 1   18    9    9 o  101.044   2.5102  102.044   4.9991  105.739   7.8216   99.492   6.5000  102.545   3.8137   99.543   3.2649 3.001961 5.020384 
1 1 1   18    9   10 o   46.848   2.8825   22.073   2.6779   22.240   4.0665   21.945   3.5584   46.985   4.3274   46.711   3.8089 0.2738953 5.764919 
1 1 1   18    9   11 o  176.139   3.1463  313.065   11.074  320.816   15.467  304.914   15.862  178.415   4.3346  173.864   4.5616 4.550919 6.292620 
1 1 1   18    9   12 o   57.824   3.0945   34.048   3.5328   36.219   4.7324   31.316   5.3094   59.972   3.9455   55.675   4.7682 4.296310 6.188908 
1 1 1   18    9   13 o   72.590   2.6745   52.459   3.6950   51.138   4.5445   55.035   6.3467   71.332   3.1855   73.849   4.2971 -2.516998 5.349033 
1 1 1   18    9   14 o  109.200   2.6018  119.180   5.4666  116.764   6.8217  123.514   9.1388  107.768   3.1650  110.632   4.1303 -2.863350 5.203503 
1 1 1   18    9   15 o   76.401   2.3032   58.667   3.5136   57.770   4.8165   59.687   5.1369   75.789   3.1776   77.014   3.3350 -1.225403 4.606494 
1 1 1   18    9   16 o   69.519   2.2694   48.348   3.1429   45.652   4.2228   51.696   4.7058   67.368   3.1341   71.669   3.2830 -4.300842 4.538797 
1 1 1   18    9   17 o  124.240   2.3097  155.208   5.7348  147.719   7.9521  163.324   8.2783  121.117   3.2828  127.362   3.2499 -6.245522 4.619390 
1 1 1   18    9   18 o   47.125   2.6007   22.534   2.4368   23.767   3.3320   21.116   3.5728   48.548   3.4317   45.703   3.9087 2.844254 5.201387 
1 1 1   18    9   19 o   59.433   2.7859   36.053   3.2431   33.936   5.0442   37.545   4.2343   57.857   4.3592   61.008   3.4703 -3.151241 5.571843 
1 1 1   18    9   20 o   51.665   2.9071   27.224   2.9586   25.878   4.5321   28.224   3.9056   50.481   4.4889   52.849   3.6951 -2.368782 5.814113 
1 1 1   18    9   21 o   30.216   3.8688   9.6603   2.2478   8.6031   3.4023   10.479   2.9943   28.354   6.1716   32.078   4.6672 -3.723713 7.737612 
1 1 1   18    9   22 o   61.933   2.3750   38.308   2.9064   36.161   3.7834   41.398   4.5396   59.874   3.1595   63.992   3.5470 -4.117920 4.750083 
1 1 1   18    9   23 o   43.339   2.7356   19.320   2.3164   20.584   3.0337   17.552   3.5871   45.136   3.3606   41.541   4.3175 3.595161 5.471251 
1 1 1   18    9   24 o   20.360   3.6289   4.4740   1.6768   6.8226   2.2214   1.3640   2.5563   25.885   4.2910   14.835   5.8534 11.05008 7.257785 
1 1 1   18    9   25 o   15.926   4.1791   1.2203   1.5859   0.3389   1.8052   4.2011   3.3197   11.431   4.7619   20.422   6.8690 -8.990362 8.358169 
1 1 1   18    9   26 o   56.902   3.1186   32.861   3.5046   31.366   4.5651   35.007   5.4691   55.426   4.1182   58.377   4.6843 -2.951614 6.237153 
1 1 1   18    9   27 o  146.609   3.9625  220.867   10.545  216.197   12.480  232.517   19.712  145.196   4.2978  148.021   6.6585 -2.825073 7.925033 
1 1 1   18    9   28 o   51.168   5.0037   28.387   4.9006   29.397   6.1887   26.690   8.0245   52.945   5.8445   49.391   8.1234 3.554104 10.00739 
1 1 1   18    9   29 o   59.911   4.7714   0.0000   0.0000  ?   ?    37.247   5.7171  ?   ?    59.911   4.7714      ?      ? 
1 1 1   18    9   30 o   67.267   3.0361   46.088   4.0400   42.900   5.2698   50.633   6.2919   64.582   4.0799   69.953   4.4972 -5.371414 6.072151 
1 1 1   18    9   31 o   56.068   3.5711   32.398   3.8038   31.018   4.6598   35.153   6.5854   54.708   4.2588   57.428   5.7336 -2.719505 7.142250 
1 1 1   18    9   32 f   29.372   4.4226   10.318   2.5993   14.137   3.4536   5.3264   3.9478   36.709   4.7041   22.035   7.4907 14.67354 8.845240 
1 1 1   18    9   33 o   63.653   3.7747   45.325   4.3997   49.929   5.4459   36.673   7.4656   69.446   3.9209   57.860   6.4514 11.58678 7.549486 
1 1 1   18    9   34 o   25.845   5.4567   8.1686   3.2244   10.568   4.2181   4.7955   5.0011   30.047   7.1193   21.644   8.2715 8.402760 10.91337 
1 1 1   18    9   35 o   48.622   3.9364   25.468   3.6961   25.044   4.6545   26.191   6.0813   48.563   4.7922   48.680   6.2462 -0.1173248 7.872733 
1 1 1   18    9   36 o   11.422   3.7456  -2.4222   2.1323  -0.5154   2.8267  -4.9398   3.2481   12.571   5.5853   10.273   4.9924 2.298022 7.491292 
1 1 1   18    9   37 o   49.059   4.1786   28.230   3.7488   31.632   4.6887   22.202   6.2418   54.587   4.2947   43.532   7.1692 11.05463 8.357151 
1 1 1   18    9   38 o   16.606   4.4835   1.8506   2.5170   4.8988   3.0363  -4.8456   4.5003   20.482   6.5612   12.730   6.1120 7.752474 8.966908 
1 1 1   18    9   39 o   35.289   5.3626   13.826   3.7848   13.826   3.7848  ?   ?    35.289   5.3626  ?   ?       ?      ? 
1 1 1   18    9   40 o   48.957   3.7551   26.050   3.5480   23.443   4.3937   30.938   6.0150   46.105   4.7649   51.809   5.8050 -5.703335 7.510150 
1 1 1   18    9   41 o   17.638   4.9252   2.5380   2.5761   5.3990   4.1607   0.7595   3.2805   20.871   7.6355   14.406   6.2234 6.465307 9.850429 
1 1 1   18    9   42 o   14.630   6.0246   1.6963   2.8416   1.6963   2.8416  ?   ?    14.630   6.0246  ?   ?       ?      ? 
1 1 1   18    9   43 o   17.057   4.4990   3.2720   2.1153   4.3275   2.9070   2.0843   3.0838   18.712   6.4264   15.402   6.2980 3.310698 8.998030 
1 1 1   18   10    0 o   75.258   2.6973   57.199   5.7103   57.199   5.7103   57.199   5.7103   75.258   3.8146   75.258   3.8146 -0.000000 0.000000 
1 1 1   18   10    1 o  196.396   3.0323  389.874   11.657  378.012   18.334  397.925   15.104  193.755   4.7312  199.037   3.7942 -5.282639 6.064626 
1 1 1   18   10    2 o  144.716   2.4137  210.179   6.9846  204.483   9.8329  215.980   9.9230  142.732   3.4445  146.699   3.3821 -3.967331 4.827356 
1 1 1   18   10    3 o   85.418   2.5731   74.797   4.2587   66.364   6.7011   80.511   5.5159   81.243   4.1241   89.592   3.0783 -8.348663 5.146275 
1 1 1   18   10    4 o   79.114   2.7650   63.163   4.3186   50.792   6.0177   76.302   6.2012   71.058   4.2343   87.169   3.5570 -16.11064 5.530080 
1 1 1   18   10    5 o   96.742   2.7832   94.085   5.3850   93.187   7.5925   94.993   7.6389   96.277   3.9430   97.207   3.9292 -0.9302292 5.566473 
1 1 1   18   10    6 o  103.677   2.5657  108.678   5.1932  111.293   6.7016  104.748   8.2164  105.304   3.1820  102.050   4.0257 3.254303 5.131382 
1 1 1   18   10    7 o   27.120   3.9465   7.3195   2.0389   5.6715   2.5865   10.024   3.3135   23.217   5.6221   31.023   5.5400 -7.805782 7.893005 
1 1 1   18   10    8 o   52.098   2.6164   27.035   2.7062   29.303   4.1397   25.343   3.5761   53.978   3.8346   50.219   3.5605 3.759819 5.232734 
1 1 1   18   10    9 o   82.240   2.4753   67.675   4.0423   70.330   6.1422   65.646   5.3688   83.637   3.6720   80.844   3.3205 2.793381 4.950659 
1 1 1   18   10   10 o   90.655   2.5135   82.632   4.4987   82.548   6.9376   82.692   5.9096   90.577   3.8297   90.733   3.2566 -0.1558914 5.027092 
1 1 1   18   10   11 o   94.168   2.5553   88.654   4.7539   92.608   7.3867   85.859   6.2111   95.912   3.8508   92.424   3.3601 3.487389 5.110634 
1 1 1   18   10   12 o   94.474   2.6334   89.612   4.7554   89.013   5.9037   90.717   8.0245   94.119   3.1363   94.828   4.2311 -0.7094650 5.266708 
1 1 1   18   10   13 o   23.979   4.6338   5.4509   2.0361   4.8040   2.3351   7.5029   4.1589   21.342   5.4505   26.615   7.4953 -5.272684 9.267611 
1 1 1   18   10   14 o   75.469   2.6125   55.490   3.7598   51.475   4.5927   63.649   6.5468   71.538   3.2100   79.400   4.1227 -7.862076 5.224967 
1 1 1   18   10   15 o   26.806   3.5002   7.4210   1.7962   6.7522   2.3746   8.3155   2.7462   25.403   4.8475   28.209   5.0503 -2.805201 7.000320 
1 1 1   18   10   16 o   33.830   2.9730   11.765   1.9610   12.599   2.5630   10.586   3.0456   35.349   3.6252   32.311   4.7130 3.038338 5.946001 
1 1 1   18   10   17 o   56.732   2.7065   32.091   3.0448   35.747   4.6942   29.435   4.0004   59.467   3.9469   53.997   3.7043 5.470478 5.412943 
1 1 1   18   10   18 o   52.996   2.4290   27.852   2.5521   24.637   3.3543   32.273   3.9329   49.430   3.3930   56.562   3.4766 -7.132336 4.857911 
1 1 1   18   10   19 o   24.627   4.2429   6.5709   2.0646   5.6292   3.1807   7.2565   2.7142   23.052   6.5752   26.202   5.3643 -3.149767 8.485786 
1 1 1   18   10   20 o   22.383   4.5313   5.3019   2.1306   5.5341   3.0905   5.0915   2.9413   22.820   6.4724   21.947   6.3434 0.8728294 9.062638 
1 1 1   18   10   21 o  138.153   2.4020  192.627   6.6301  190.042   9.1467  195.490   9.6244  137.202   3.3333  139.104   3.4594 -1.902252 4.804004 
1 1 1   18   10   22 o  103.177   2.3003  107.445   4.7380  107.209   6.5043  107.712   6.9158  103.085   3.1548  103.269   3.3485 -0.1843109 4.600573 
1 1 1   18   10   23 o   20.557   3.8093   4.6370   1.5748   5.2342   1.9816   3.6130   2.5947   22.258   4.6071   18.855   6.0678 3.402718 7.618632 
1 1 1   18   10   24 o   75.097   2.2769   56.872   3.4130   54.819   4.6549   59.260   5.0192   73.650   3.1602   76.544   3.2786 -2.894341 4.553705 
1 1 1   18   10   25 o   82.871   2.8758   69.518   4.7238   66.259   6.2186   73.963   7.2632   80.676   3.8540   85.066   4.2692 -4.389854 5.751502 
1 1 1   18   10   26 o   54.991   3.2549   31.076   3.5389   31.145   4.6722   30.984   5.4203   55.174   4.2340   54.807   4.9448 0.3669357 6.509886 
1 1 1   18   10   27 o   19.939   4.8690   3.8708   2.3227   3.3972   2.9851   4.5975   3.6977   18.655   6.5019   21.224   7.2495 -2.569283 9.738069 
1 1 1   18   10   28 o   32.032   6.1771   11.991   3.9643   12.623   4.8574   10.729   6.8601   33.598   7.4269   30.467   9.8725 3.130768 12.35414 
1 1 1   18   10   29 o   21.202   4.9199   4.4231   2.7176   0.5427   4.0661   7.5560   3.6535   16.419   7.0062   25.985   6.9090 -9.565468 9.839825 
1 1 1   18   10   30 o   76.124   3.5827   62.619   4.9259   55.590   8.8531   65.771   5.9283   72.137   6.1363   80.112   3.7000 -7.974121 7.165455 
1 1 1   18   10   31 o   15.966   4.7649   0.7871   2.3220   0.3637   2.7000   1.9894   4.5501   13.485   5.7304   18.447   7.6144 -4.961835 9.529740 
1 1 1   18   10   32 o   39.619   4.2813   17.677   3.1753   20.106   4.1934   14.413   4.8613   43.711   4.7968   35.527   7.0928 8.184170 8.562580 
1 1 1   18   10   33 o   20.814   5.1177   4.6806   2.6295   5.4062   3.4656   3.6962   4.0367   21.927   7.0082   19.701   7.4598 2.225901 10.23538 
1 1 1   18   10   34 o   36.386   4.9079   14.622   3.3194   13.526   4.0513   16.861   5.7902   35.256   5.7456   37.517   7.9584 -2.261005 9.815707 
1 1 1   18   10   35 o   25.649   5.2010   8.2467   2.8617   9.5807   3.4661   5.3904   5.0719   29.011   6.1597   22.287   8.3822 6.724586 10.40204 
1 1 1   18   10   36 o   61.176   3.7583   39.233   4.4440   35.180   5.5094   46.783   7.5185   57.273   4.8098   65.080   5.7764 -7.807060 7.516679 
1 1 1   18   10   37 o   22.981   5.2840   6.4184   2.7713   6.5322   3.6558   6.2647   4.2493   23.233   7.1615   22.729   7.7714 0.5045128 10.56795 
1 1 1   18   10   38 o   16.178   6.5748   1.9616   3.3399   1.9616   3.3399  ?   ?    16.178   6.5748  ?   ?       ?      ? 
1 1 1   18   10   39 o   38.561   4.4853   17.293   3.2806   16.939   4.1853   17.857   5.2829   38.956   5.3718   38.167   7.1845 0.7897797 8.970697 
1 1 1   18   10   40 o   10.272   3.4469  -4.6673   2.0819  -0.0757   2.8984  -9.5617   2.9924   12.844   5.6874   7.6990   3.8961 5.145131 6.893876 
1 1 1   18   10   41 o   20.038   4.8621   2.6070   2.7373   10.406   4.5598  -1.7869   3.4225   27.768   7.8575   12.309   5.7290 15.45868 9.724238 
1 1 1   18   10   42 o   18.796   4.4415   3.1857   2.4401   8.2643   3.5119  -1.5538   3.3927   25.285   6.7971   12.308   5.7190 12.97643 8.882993 
1 1 1   18   10   43 o   15.392   6.3377   2.0850   3.1444   2.0850   3.1444  ?   ?    15.392   6.3377  ?   ?       ?      ? 
1 1 1   18   11    0 o   63.193   3.8217   41.000   6.7350   41.000   6.7350   41.000   6.7350   63.193   5.4047   63.193   5.4047 -0.000000 0.000000 
1 1 1   18   11    1 o   64.085   2.2913   41.233   2.9354   40.677   4.1992   41.764   4.1050   63.659   3.2982   64.512   3.1816 -0.8534012 4.582661 
1 1 1   18   11    2 o  109.039   2.2819  119.334   4.9761  120.362   7.0295  118.301   7.0450  109.512   3.2095  108.566   3.2446 0.9456863 4.563751 
1 1 1   18   11    3 o   93.779   2.8047   88.413   5.2587   89.421   7.5515   87.465   7.3276   94.293   4.0043   93.266   3.9283 1.027077 5.609456 
1 1 1   18   11    4 o   36.320   3.6319   13.479   2.6057   11.789   3.8273   14.939   3.5574   34.139   5.6054   38.501   4.6199 -4.361534 7.263883 
1 1 1   18   11    5 o  170.341   3.1357  292.283   10.682  288.353   15.034  296.290   15.181  169.182   4.4432  171.500   4.4259 -2.317612 6.271467 
1 1 1   18   11    6 o  120.678   2.6051  145.783   6.1497  143.516   7.8838  149.305   9.8278  119.547   3.2974  121.808   4.0341 -2.260704 5.210274 
1 1 1   18   11    7 o   23.395   4.2150   5.6173   1.9327   6.4471   3.1583   5.1206   2.4437   24.726   6.3534   22.065   5.5407 2.660751 8.430043 
1 1 1   18   11    8 o   40.260   2.8517   16.097   2.2807   18.549   3.4676   14.229   3.0278   42.925   4.0391   37.596   4.0268 5.328888 5.703433 
1 1 1   18   11    9 o  136.321   2.6468  186.573   7.1248  189.352   11.023  184.578   9.3375  137.129   4.0191  135.514   3.4452 1.615417 5.293683 
1 1 1   18   11   10 o   41.215   2.9982   17.235   2.4556   15.534   3.5487   18.797   3.4015   39.229   4.5232   43.202   3.9367 -3.973286 5.996418 
1 1 1   18   11   11 f   63.928   2.3965   40.917   3.0547   38.864   4.1281   43.401   4.5414   62.171   3.3200   65.684   3.4570 -3.513493 4.792984 
1 1 1   18   11   12 o  125.667   2.7325  159.544   6.6243  160.581   8.3502  157.784   10.881  126.353   3.3043  124.981   4.3530 1.371475 5.465052 
1 1 1   18   11   13 o   59.623   2.8595   35.584   3.2040   35.032   3.8984   36.735   5.6247   59.006   3.3033   60.240   4.6686 -1.233547 5.719056 
1 1 1   18   11   14 o   44.772   2.5802   20.188   2.3062   19.984   3.1607   20.422   3.3726   44.538   3.5483   45.005   3.7469 -0.4662971 5.160387 
1 1 1   18   11   15 o   59.484   2.3990   35.683   2.8392   36.107   3.8381   35.170   4.2194   59.898   3.2038   59.070   3.5715 0.8276405 4.797946 
1 1 1   18   11   16 o   23.751   3.5971   6.2234   1.6448   7.3849   2.0959   4.3610   2.6538   27.037   3.8760   20.466   6.0608 6.570618 7.194186 
1 1 1   18   11   17 o   87.712   2.2756   77.057   3.9803   70.883   5.3946   84.435   5.8968   83.879   3.2157   91.546   3.2207 -7.666885 4.551214 
1 1 1   18   11   18 o   98.090   2.2662   96.726   4.4391   93.315   6.0766  100.629   6.5004   96.250   3.1567   99.929   3.2525 -3.678581 4.532491 
1 1 1   18   11   19 o   95.071   2.6024   91.711   4.8944   88.763   7.4242   93.977   6.5091   93.633   3.9645   96.508   3.3723 -2.874863 5.204782 
1 1 1   18   11   20 o   49.636   2.6096   25.348   2.5352   27.554   3.3564   22.417   3.8685   52.263   3.2110   47.009   4.1146 5.253983 5.219273 
1 1 1   18   11   21 o   49.904   2.5655   25.386   2.5143   26.323   3.2959   24.083   3.8886   51.073   3.2266   48.736   3.9895 2.337612 5.130984 
1 1 1   18   11   22 o   19.813   4.3152   4.0567   1.8692   4.3227   2.8030   3.8436   2.5083   20.371   6.2692   19.255   5.9314 1.115856 8.630402 
1 1 1   18   11   23 o   40.617   2.6547   16.726   2.1423   16.695   2.8695   16.764   3.2200   40.608   3.5332   40.626   3.9630 -0.1824570E-01 5.309361 
1 1 1   18   11   24 o   32.575   3.5534   10.935   2.0574   10.727   2.4506   11.430   3.7872   32.486   3.7718   32.664   6.0233 -0.1783752 7.106778 
1 1 1   18   11   25 o   35.718   3.9594   13.125   2.7949   12.459   3.6452   14.077   4.3539   34.709   5.2510   36.728   5.9273 -2.018730 7.918731 
1 1 1   18   11   26 o   55.438   3.7982   31.881   4.1651   32.421   6.3968   31.483   5.4878   55.693   5.7429   55.182   4.9725 0.5116997 7.596455 
1 1 1   18   11   27 o  108.961   3.0145  121.808   6.5335  121.973   8.8016  121.605   9.7507  109.189   4.0304  108.733   4.4838 0.4559479 6.029005 
1 1 1   18   11   28 o   48.008   3.6567   23.576   3.3762   25.797   5.7044   22.378   4.1885   49.470   5.7655   46.545   4.4994 2.925289 7.313430 
1 1 1   18   11   29 o   25.971   5.1684   7.5947   2.8006   7.1354   4.0155   8.0298   3.9079   25.230   7.4506   26.713   7.1651 -1.483103 10.33684 
1 1 1   18   11   30 o   50.552   4.4630   28.594   3.8949   25.127   7.4323   29.907   4.5732   47.359   7.8467   53.745   4.2546 -6.385799 8.925956 
1 1 1   18   11   31 o   17.268   4.7962   2.3009   2.3413   2.1946   2.9092   2.4964   3.9447   16.357   6.2924   18.179   7.2402 -1.822653 9.592411 
1 1 1   18   11   32 o   12.918   4.2358  -1.9427   2.2178  -2.2108   2.5588  -1.1335   4.4462   10.472   4.9028   15.363   6.9087 -4.890419 8.471594 
1 1 1   18   11   33 f   19.586   5.2818   3.5445   2.8984   4.7371   4.2089   2.4689   3.9973   21.135   7.6847   18.038   7.2482 3.096682 10.56369 
1 1 1   18   11   34 o   23.573   5.3953   6.6502   2.9442   7.6694   3.6223   4.6660   5.0541   25.638   6.9080   21.507   8.2896 4.131456 10.79062 
1 1 1   18   11   35 o   24.367   5.4233   6.2309   2.7377   4.7753   3.2306   9.9404   5.1571   20.549   6.7761   28.185   8.4697 -7.636093 10.84670 
1 1 1   18   11   36 o   27.474   5.6447   9.5899   3.2850   10.298   4.1511   8.4032   5.3734   29.251   7.1468   25.697   8.7391 3.554092 11.28931 
1 1 1   18   11   37 o   32.797   5.3357   13.323   3.3468   13.568   4.2171   12.908   5.5008   34.092   6.4202   31.501   8.5242 2.591904 10.67145 
1 1 1   18   11   38 o   26.834   7.1336   8.8394   3.8953   8.8394   3.8953  ?   ?    26.834   7.1336  ?   ?       ?      ? 
1 1 1   18   11   39 o   25.774   5.8103   8.8503   3.2409   8.8820   3.8320   8.7707   6.0740   26.584   7.0792   24.964   9.2155 1.619226 11.62068 
1 1 1   18   11   40 o   21.959   5.5381   5.3079   3.2777   10.145   5.0468   1.7793   4.3104   27.129   8.4249   16.789   7.1904 10.34017 11.07616 
1 1 1   18   11   41 o   15.731   4.8314   1.4199   2.7240   1.1701   4.7183   1.5448   3.3361   16.346   7.2450   15.116   6.3939 1.230389 9.662889 
1 1 1   18   11   42 o   18.353   4.8898   4.0008   2.4492   4.3635   3.5078   3.6557   3.4213   18.879   6.9964   17.826   6.8331 1.052969 9.779583 
1 1 1   18   11   43 o   21.018   7.2250   6.0457   3.6751   6.0457   3.6751  ?   ?    21.018   7.2250  ?   ?       ?      ? 
1 1 1   18   12    0 o   89.580   2.6999   80.903   6.8139   80.903   6.8139   80.903   6.8139   89.580   3.8183   89.580   3.8183 -0.000000 0.000000 
1 1 1   18   12    1 o  122.228   2.8871  150.359   7.0570  151.729   9.9427  148.967   10.018  122.796   4.0485  121.660   4.1172 1.135376 5.774199 
1 1 1   18   12    2 o   49.050   2.8106   24.012   2.6963   23.319   3.4456   25.108   4.3306   48.171   3.5764   49.928   4.3369 -1.756298 5.621286 
1 1 1   18   12    3 o   76.058   2.5493   58.344   3.7971   59.175   4.9151   57.114   5.9801   76.773   3.2011   75.344   3.9685 1.429298 5.098641 
1 1 1   18   12    4 o  131.449   2.9314  173.975   7.7052  169.906   10.890  178.055   10.904  129.900   4.1915  132.998   4.0993 -3.098618 5.862842 
1 1 1   18   12    5 o   42.494   2.9100   18.000   2.4207   19.040   3.8866   17.340   3.0941   43.462   4.4713   41.526   3.7255 1.935551 5.819949 
1 1 1   18   12    6 o  119.029   2.6231  144.122   6.0953  134.331   9.5485  150.857   7.9185  115.497   4.1337  122.561   3.2304 -7.064743 5.246244 
1 1 1   18   12    7 o  149.545   2.7365  224.615   8.0511  227.546   12.609  222.596   10.461  150.284   4.1951  148.805   3.5151 1.478485 5.473071 
1 1 1   18   12    8 o   96.340   2.5240   92.278   4.8049  100.017   7.5066   86.908   6.2539   99.692   3.7649   92.989   3.3627 6.703178 5.047992 
1 1 1   18   12    9 o   76.196   2.5552   58.261   3.8560   59.551   5.9060   57.303   5.0909   76.898   3.8402   75.493   3.3717 1.404915 5.110316 
1 1 1   18   12   10 o   87.466   2.2756   76.991   3.9724   78.340   5.4718   75.487   5.7761   88.294   3.0986   86.638   3.3335 1.655846 4.551228 
1 1 1   18   12   11 o   75.259   2.2756   56.607   3.4130   52.905   4.5962   61.159   5.0958   72.539   3.1681   77.979   3.2674 -5.440193 4.551133 
1 1 1   18   12   12 o   77.056   2.7013   59.035   3.9559   57.270   4.8531   62.529   6.8292   75.456   3.2159   78.656   4.3412 -3.199585 5.402547 
1 1 1   18   12   13 o   22.756   4.2489   5.7842   1.9335   6.6387   2.3287   3.8878   3.4692   25.193   4.7943   20.318   7.0163 4.875578 8.497861 
1 1 1   18   12   14 o   21.050   3.9185   4.7633   1.6754   5.3719   2.1874   3.8995   2.6059   22.569   4.9796   19.531   6.0516 3.038317 7.837010 
1 1 1   18   12   15 o   49.846   2.5448   25.256   2.5096   26.648   3.3716   23.527   3.7580   51.434   3.2776   48.257   3.8938 3.177612 5.089584 
1 1 1   18   12   16 o  114.933   2.2957  132.940   5.2724  129.448   7.2752  136.804   7.6518  113.354   3.2090  116.511   3.2837 -3.156166 4.591383 
1 1 1   18   12   17 o   82.006   2.2621   67.604   3.6993   65.931   5.0179   69.595   5.4751   80.916   3.1007   83.096   3.2944 -2.180374 4.524125 
1 1 1   18   12   18 o   64.410   2.6909   41.989   3.4433   41.624   5.1639   42.281   4.6205   64.115   4.0270   64.705   3.5704 -0.5900345 5.381855 
1 1 1   18   12   19 o   27.710   4.0550   8.1929   2.1662   7.8049   3.2020   8.5204   2.9415   27.010   6.0750   28.409   5.3728 -1.398844 8.110005 
1 1 1   18   12   20 o   76.923   2.2997   59.626   3.5086   59.042   4.6610   60.389   5.3300   76.532   3.0451   77.313   3.4470 -0.7811584 4.599410 
1 1 1   18   12   21 o   32.961   3.0849   11.247   1.9684   11.945   2.5361   10.190   3.1216   34.349   3.6917   31.573   4.9435 2.776184 6.169813 
1 1 1   18   12   22 o   61.824   2.3293   38.406   2.8628   36.779   3.8120   40.512   4.3355   60.356   3.1579   63.291   3.4250 -2.935581 4.658655 
1 1 1   18   12   23 o   24.254   3.5572   5.6853   1.6888   3.5813   2.1306   9.2419   2.7701   18.454   5.4200   30.054   4.6086 -11.59986 7.114442 
1 1 1   18   12   24 o   82.933   2.9435   70.226   4.8486   70.172   6.4894   70.295   7.2950   82.998   3.9094   82.868   4.4016 0.1302338 5.887034 
1 1 1   18   12   25 o   62.766   3.0248   39.492   3.7537   34.829   4.8804   46.244   5.8736   58.357   4.1814   67.174   4.3719 -8.816940 6.049625 
1 1 1   18   12   26 f   31.397   4.4501   11.070   2.6447   12.552   3.3769   8.7184   4.2532   34.854   4.8443   27.939   7.4663 6.915497 8.900185 
1 1 1   18   12   27 o   60.759   3.8948   38.917   4.6868   34.929   6.8620   42.405   6.4166   57.592   5.9574   63.925   5.0188 -6.333683 7.789692 
1 1 1   18   12   28 o   35.600   4.6075   14.485   3.0642   10.839   4.8038   16.987   3.9788   30.805   7.7884   40.394   4.9250 -9.588564 9.214920 
1 1 1   18   12   29 o   46.424   3.2310   21.645   2.9427   18.844   3.7423   26.183   4.7632   42.681   4.3840   50.167   4.7474 -7.485378 6.461965 
1 1 1   18   12   30 o   26.125   5.3424   7.7084   2.8808   8.5826   4.7010   7.1826   3.6456   27.126   8.0734   25.124   6.9989 2.002327 10.68473 
1 1 1   18   12   31 o   32.255   5.2880   11.132   3.2455   8.5025   3.9896   16.278   5.5806   27.103   7.2259   37.408   7.7225 -10.30538 10.57599 
1 1 1   18   12   32 o   21.492   5.3040   4.9910   2.7999   4.9606   3.7756   5.0282   4.1735   21.341   7.3243   21.643   7.6736 -0.3016644 10.60802 
1 1 1   18   12   33 o   70.792   3.2395   53.091   4.5627   55.100   6.2292   50.766   6.7020   72.466   4.2980   69.117   4.8483 3.349503 6.479081 
1 1 1   18   12   34 o   15.394   4.6546   0.5188   2.6286   2.2544   3.1701  -3.2997   4.7023   16.626   6.5317   14.162   6.6330 2.463921 9.309124 
1 1 1   18   12   35 f   45.824   4.0763   21.129   3.5558   16.763   4.2982   30.594   6.3292   39.179   5.4853   52.469   6.0313 -13.28958 8.152648 
1 1 1   18   12   36 o   25.981   5.5483   8.4608   3.0694   8.7034   3.7903   7.9986   5.2314   26.878   6.9873   25.085   8.6204 1.793621 11.09655 
1 1 1   18   12   37 o   54.778   4.6400   32.277   5.0834   32.277   5.0834  ?   ?    54.778   4.6400  ?   ?       ?      ? 
1 1 1   18   12   38 o   16.836   6.6177   2.6209   3.2558   2.6209   3.2558  ?   ?    16.836   6.6177  ?   ?       ?      ? 
1 1 1   18   12   39 o   16.512   4.8853   2.0180   2.5698   1.7713   3.1298   2.5284   4.5022   15.349   6.3221   17.674   7.4495 -2.325057 9.770568 
1 1 1   18   12   40 o   26.989   5.8947   9.9416   3.4978   9.2030   4.8116   10.769   5.0938   25.996   8.2526   27.982   8.4194 -1.986261 11.78942 
1 1 1   18   12   41 o   14.281   4.4194  -0.4206   2.6688   3.0329   3.5911  -4.6807   3.9885   17.080   6.8672   11.481   5.5646 5.598151 8.838766 
1 1 1   18   12   42 o   16.256   4.6943   2.5019   2.3781   2.7311   2.9932   2.1095   3.9162   16.209   6.3520   16.304   6.9135 -0.9504318E-01 9.388547 
1 1 1   18   13    0 o   52.601   3.0679   28.333   4.5042   28.333   4.5042   28.333   4.5042   52.601   4.3387   52.601   4.3387 -0.000000 0.000000 
1 1 1   18   13    1 o  108.434   3.4576  119.710   7.0730  121.791   8.7111  115.682   12.117  110.009   3.9593  106.859   5.6696 3.149803 6.915220 
1 1 1   18   13    2 o   42.004   3.2619   17.806   2.7367   18.925   3.8847   16.703   3.8562   43.325   4.4832   40.682   4.7394 2.643127 6.523854 
1 1 1   18   13    3 o  179.971   2.9437  326.883   10.356  329.399   13.336  323.063   16.436  180.984   3.6843  178.958   4.5920 2.026169 5.887344 
1 1 1   18   13    4 o   85.398   3.1777   72.245   4.7651   76.305   9.4452   70.859   5.5190   86.810   5.4401   83.986   3.2857 2.824554 6.355361 
1 1 1   18   13    5 o   84.175   3.1675   69.857   4.6419   74.794   9.3519   68.243   5.3471   85.930   5.4415   82.420   3.2438 3.510002 6.335045 
1 1 1   18   13    6 o  134.860   2.6379  182.887   7.0074  183.792   10.908  182.251   9.1437  135.071   4.0379  134.648   3.3954 0.4226532 5.275725 
1 1 1   18   13    7 o  132.936   2.6126  177.513   6.8491  180.001   10.642  175.753   8.9486  133.660   3.9811  132.212   3.3842 1.448929 5.225151 
1 1 1   18   13    8 o   89.799   2.2733   81.058   4.0817   81.091   5.7062   81.024   5.8408   89.823   3.1764   89.775   3.2530 0.4808807E-01 4.546594 
1 1 1   18   13    9 o   74.293   2.2776   55.439   3.3816   54.073   4.6720   56.942   4.9007   73.338   3.1852   75.249   3.2563 -1.911079 4.555168 
1 1 1   18   13   10 o  109.641   2.3067  120.643   5.0524  114.658   6.9500  127.350   7.3578  106.766   3.2548  112.517   3.2696 -5.750961 4.613487 
1 1 1   18   13   11 o   99.882   2.6071  101.098   5.0099  102.631   6.3063   98.475   8.2486  101.024   3.1212   98.741   4.1769 2.283440 5.214237 
1 1 1   18   13   12 o   16.099   4.0967   2.3451   1.6206   2.9782   1.8395   0.1496   3.4255   17.011   5.0477   15.186   6.4539 1.824486 8.193383 
1 1 1   18   13   13 f   92.444   2.2807   85.828   4.2099   82.847   5.7586   89.250   6.1700   90.733   3.1734   94.154   3.2765 -3.421349 4.561345 
1 1 1   18   13   14 o   77.052   2.6078   58.813   3.8329   56.378   4.7106   63.582   6.5934   74.832   3.1475   79.271   4.1588 -4.438583 5.215567 
1 1 1   18   13   15 o   14.814   3.7404   1.9119   1.4472   2.6968   1.8184   0.5554   2.3904   16.291   5.0567   13.337   5.5128 2.953890 7.480760 
1 1 1   18   13   16 o   65.743   2.3546   43.716   3.0728   44.896   4.1349   42.261   4.5922   66.772   3.0963   64.714   3.5481 2.058685 4.709117 
1 1 1   18   13   17 o   44.860   2.5151   20.216   2.2429   19.441   2.9877   21.218   3.3949   43.897   3.4030   45.822   3.7044 -1.924885 5.030265 
1 1 1   18   13   18 o  118.316   2.6164  141.798   6.1009  140.299   9.4402  142.873   7.9949  117.661   4.0116  118.971   3.3600 -1.309883 5.232873 
1 1 1   18   13   19 o   90.537   2.6605   82.601   4.7751   85.692   7.3065   80.297   6.3088   91.946   3.9733   89.129   3.5392 2.817169 5.320940 
1 1 1   18   13   20 o   58.501   2.3980   34.291   2.7772   32.693   3.6410   36.515   4.2944   56.918   3.1985   60.085   3.5736 -3.167873 4.795907 
1 1 1   18   13   21 o   23.675   3.8480   6.3346   1.7839   7.5540   2.2167   4.0933   3.0052   27.272   4.0641   20.078   6.5355 7.194263 7.696074 
1 1 1   18   13   22 o   56.538   2.3381   31.983   2.6295   28.768   3.5091   36.100   3.9709   53.335   3.2897   59.740   3.3235 -6.404900 4.676266 
1 1 1   18   13   23 o   42.826   2.6299   15.702   1.9834   12.918   2.2489   25.450   4.2078   35.730   3.1470   49.921   4.2145 -14.19020 5.259811 
1 1 1   18   13   24 o  129.485   3.0453  171.521   7.8640  170.993   10.721  172.136   11.570  129.379   4.1432  129.591   4.4641 -0.2119293 6.090540 
1 1 1   18   13   25 o   22.439   4.5458   5.5251   2.1492   4.7469   3.3134   6.0905   2.8239   21.230   6.8593   23.648   5.9671 -2.418051 9.091557 
1 1 1   18   13   26 o   23.256   5.1626   5.3609   3.1244   9.6136   4.1910   0.0400   4.6879   29.390   7.1813   17.122   7.4188 12.26708 10.32517 
1 1 1   18   13   27 o   54.227   3.5924   30.729   3.6381   30.422   6.3705   30.877   4.4319   53.619   5.9405   54.834   4.0412 -1.215359 7.184768 
1 1 1   18   13   28 o   32.624   4.7307   11.768   2.9260   11.893   4.6698   11.687   3.7543   32.466   7.3603   32.783   5.9449 -0.3168411 9.461309 
1 1 1   18   13   29 o   20.408   4.7555   4.2093   2.4891   6.8029   3.3497   1.0113   3.7195   24.600   6.6496   16.217   6.8001 8.382915 9.510984 
1 1 1   18   13   30 o   29.266   5.2087   11.644   3.3678   2.2747   6.7260   14.779   3.8906   21.175   9.0225   37.358   5.2073 -16.18256 10.41739 
1 1 1   18   13   31 o   23.282   4.7740   6.5871   2.8392   9.8659   3.4196  -0.6883   5.0939   29.805   5.9473   16.760   7.4696 13.04498 9.548092 
1 1 1   18   13   32 o   15.292   4.4159   1.0819   2.2754   2.7611   2.8669  -1.7762   3.7403   17.093   6.3269   13.491   6.1621 3.601389 8.831817 
1 1 1   18   13   33 o   14.277   4.3517   0.3181   2.2429   0.3346   2.9817   0.2966   3.4039   13.896   5.9668   14.658   6.3360 -0.7622070 8.703335 
1 1 1   18   13   34 o   36.370   4.6691   14.140   3.0736   12.697   3.6519   17.648   5.6916   34.265   5.3289   38.474   7.6685 -4.208920 9.338238 
1 1 1   18   13   35 o   26.802   5.2750   7.8917   2.7027   6.5671   3.1775   11.357   5.1395   23.641   6.5150   29.964   8.2980 -6.322720 10.54998 
1 1 1   18   13   36 o   59.939   3.8408   38.164   4.3542   35.261   5.2824   44.316   7.6907   57.297   4.6096   62.580   6.1447 -5.282490 7.681575 
1 1 1   18   13   37 o   37.975   5.3966   15.922   4.0988   15.922   4.0988  ?   ?    37.975   5.3966  ?   ?       ?      ? 
1 1 1   18   13   38 o   16.209   4.4524   1.2148   2.6365   5.0725   3.1934  -7.0445   4.6726   20.529   6.7371   11.890   5.8231 8.639755 8.904855 
1 1 1   18   13   39 o   23.822   5.2224   5.6708   2.6194   3.1954   3.0575   12.499   5.0781   17.241   6.5028   30.402   8.1736 -13.16083 10.44481 
1 1 1   18   13   40 o   12.946   4.2567  -1.7796   2.6784  -1.3237   3.6253  -2.3276   3.9744   13.000   5.9910   12.892   6.0487 0.1086502 8.513464 
1 1 1   18   13   41 o   29.844   5.2502   12.041   3.0637   12.465   3.8198   11.275   5.1296   31.880   6.2126   27.808   8.4654 4.071270 10.50044 
1 1 1   18   13   42 o   25.368   5.2749   8.3319   2.8315   6.1653   3.5776   11.965   4.6324   21.436   7.1307   29.299   7.7749 -7.862968 10.54975 
1 1 1   18   14    0 o   30.373   4.1049   10.194   3.1622   10.194   3.1622   10.194   3.1622   30.373   5.8053   30.373   5.8053 -0.000000 0.000000 
1 1 1   18   14    1 o   44.338   3.5086   19.298   3.0242   22.309   5.0262   17.590   3.7863   46.929   5.3551   41.747   4.5348 5.181808 7.017225 
1 1 1   18   14    2 o   86.842   3.1873   78.694   4.8372   70.713   9.2601   81.688   5.6726   83.506   5.5446   90.178   3.1452 -6.671539 6.374530 
1 1 1   18   14    3 o   29.223   4.1439   9.8809   2.2212   5.9776   3.7890   11.925   2.7418   24.041   7.2670   34.405   3.9845 -10.36432 8.287712 
1 1 1   18   14    4 o   81.798   3.2669   0.0000   0.0000  ?   ?    67.250   5.3446  ?   ?    81.798   3.2669      ?      ? 
1 1 1   18   14    5 o  125.157   3.3290   0.0000   0.0000  ?   ?   157.499   8.3330  ?   ?   125.157   3.3290      ?      ? 
1 1 1   18   14    6 o   68.499   2.8850   47.380   3.9474   45.322   5.6353   49.363   5.5311   67.019   4.2043   69.980   3.9519 -2.961174 5.770096 
1 1 1   18   14    7 o   81.238   2.2547   66.321   3.6617   63.599   5.1226   69.165   5.2360   79.530   3.2206   82.946   3.1563 -3.416443 4.509346 
1 1 1   18   14    8 o   76.960   2.2979   59.768   3.5251   63.561   4.9034   55.711   5.0712   79.517   3.0832   74.402   3.4080 5.115486 4.595713 
1 1 1   18   14    9 o   52.256   2.3736   27.439   2.4781   26.601   3.4102   28.377   3.6071   51.416   3.3163   53.096   3.3968 -1.680622 4.747224 
1 1 1   18   14   10 o   53.685   2.5320   28.989   2.6880   28.715   3.5383   29.362   4.1336   53.415   3.3121   53.955   3.8306 -0.5398598 5.063937 
1 1 1   18   14   11 o   70.732   2.7884   50.062   3.6887   49.275   4.4678   51.748   6.5377   69.980   3.1922   71.484   4.5728 -1.503906 5.576823 
1 1 1   18   14   12 f   37.728   3.4002   13.898   2.3043   13.241   2.6890   15.711   4.4708   36.228   3.7112   39.228   5.6985 -3.000011 6.800399 
1 1 1   18   14   13 o   21.108   3.7519   4.6995   1.5550   4.6735   1.9880   4.7405   2.4959   21.040   4.8248   21.177   5.7470 -0.1372147 7.503762 
1 1 1   18   14   14 o   47.932   2.8908   22.785   2.6204   21.868   3.1911   24.684   4.5914   46.566   3.4265   49.298   4.6568 -2.732124 5.781604 
1 1 1   18   14   15 o   76.471   2.5992   58.049   3.8237   55.543   4.7475   62.676   6.4512   74.252   3.1968   78.689   4.0992 -4.436729 5.198384 
1 1 1   18   14   16 o   94.474   2.5036   90.013   4.7032   91.022   7.0575   89.208   6.3080   94.904   3.7182   94.045   3.3537 0.8587265 5.007258 
1 1 1   18   14   17 o   40.721   2.6222   16.383   2.1024   14.692   2.6991   18.991   3.3522   38.132   3.5391   43.310   3.8701 -5.177250 5.244330 
1 1 1   18   14   18 o   19.347   4.1077   3.8076   1.7368   2.8803   2.3586   4.9059   2.5670   17.218   5.7899   21.476   5.8282 -4.258324 8.215310 
1 1 1   18   14   19 f   51.701   2.5172   26.877   2.5729   26.058   3.3691   28.024   3.9852   50.799   3.3161   52.603   3.7880 -1.804020 5.034434 
1 1 1   18   14   20 o   34.588   2.8982   11.778   1.9712   10.141   2.5224   14.346   3.1592   31.610   3.9898   37.566   4.2048 -5.955963 5.796453 
1 1 1   18   14   21 o   12.251   3.3788   0.5197   1.3790   2.0687   1.7016  -2.4439   2.3537   14.633   4.9178   9.8687   4.6347 4.764388 6.757596 
1 1 1   18   14   22 o   44.853   3.0048   19.858   2.5073   18.757   2.9984   22.417   4.5720   43.006   3.4860   46.699   4.8952 -3.692379 6.009574 
1 1 1   18   14   23 o   81.795   2.9987   68.380   4.8920   68.222   6.6728   68.563   7.1930   81.759   4.0808   81.831   4.3951 -0.7181549E-01 5.997439 
1 1 1   18   14   24 o   32.580   4.8276   11.118   3.0991   15.354   4.7928   8.0735   4.0627   38.182   6.2763   26.979   7.3369 11.20247 9.655173 
1 1 1   18   14   25 o   57.305   3.2376   33.704   3.6975   32.576   4.9907   35.078   5.5051   56.297   4.4325   58.313   4.7203 -2.016636 6.475215 
1 1 1   18   14   26 o   16.349   7.1679   0.0000   0.0000  ?   ?   -0.3793   4.4800  ?   ?    16.349   7.1679      ?      ? 
1 1 1   18   14   27 o   23.035   4.9063   5.3835   2.5324   8.5875   3.9221   3.0929   3.3164   27.642   7.0667   18.428   6.8080 9.214245 9.812662 
1 1 1   18   14   28 o   67.232   2.7755   46.392   3.7270   48.061   5.4453   44.921   5.1119   68.340   3.9840   66.125   3.8654 2.215401 5.550955 
1 1 1   18   14   29 o   19.124   4.7635   3.6771   2.2564   3.3379   3.0021   4.1174   3.4207   18.320   6.5070   19.927   6.9587 -1.606840 9.527038 
1 1 1   18   14   30 o   21.340   5.0114   4.8463   2.5505   3.3140   3.5034   6.5743   3.7203   18.714   6.9806   23.967   7.1921 -5.253511 10.02271 
1 1 1   18   14   31 f   25.547   10.168   0.0000   0.0000  ?   ?    6.8029   7.7762  ?   ?    25.547   10.168      ?      ? 
1 1 1   18   14   32 o   23.785   4.8619   6.5275   2.6515   9.5564   3.6692   3.2171   3.8359   28.851   6.5128   18.719   7.2204 10.13223 9.723718 
1 1 1   18   14   33 o   46.523   3.2514   22.956   3.0092   20.410   4.2610   25.489   4.2502   43.790   4.8653   49.256   4.3145 -5.465771 6.502747 
1 1 1   18   14   34 o   15.984   4.7382   0.0649   2.5050  -1.8758   3.0466   4.1151   4.4012   11.824   5.4652   20.144   7.7417 -8.319943 9.476377 
1 1 1   18   14   35 o   36.627   4.7677   14.236   3.2823   11.001   3.9839   21.072   5.7912   30.505   6.7115   42.749   6.7734 -12.24409 9.535335 
1 1 1   18   14   36 o   14.869   6.1599   1.3078   2.9950   1.3078   2.9950  ?   ?    14.869   6.1599  ?   ?       ?      ? 
1 1 1   18   14   37 f   14.903   4.5923   0.2712   2.6673   1.9541   3.2802  -3.0132   4.5825   16.011   6.5128   13.794   6.4761 2.217410 9.184591 
1 1 1   18   14   38 o   38.845   5.6443   19.617   4.3170   14.896   6.0057   24.665   6.2097   32.525   8.9540   45.164   6.8746 -12.63899 11.28863 
1 1 1   18   14   39 o   14.034   6.4790   0.0000   0.0000  ?   ?   -1.5453   4.2644  ?   ?    14.034   6.4790      ?      ? 
1 1 1   18   14   40 o   23.021   8.2633   0.0000   0.0000  ?   ?    7.5676   4.8529  ?   ?    23.021   8.2633      ?      ? 
1 1 1   18   14   41 o   17.733   5.0831   2.8526   2.9496   0.2873   4.1187   5.5535   4.2262   14.889   6.6741   20.576   7.6687 -5.687010 10.16621 
1 1 1   18   15    0 o   13.056   5.1147   2.4185   2.7299   2.4185   2.7299   2.4185   2.7299   13.056   7.2333   13.056   7.2333 -0.000000 0.000000 
1 1 1   18   15    1 o  116.495   2.8156  136.877   6.5557  131.231   9.2735  142.517   9.2687  114.073   4.0647  118.917   3.8971 -4.844467 5.631127 
1 1 1   18   15    2 o   91.729   3.3503   85.751   5.8143   83.133   9.9098   87.125   7.1801   90.476   5.4765   92.982   3.8610 -2.506096 6.700683 
1 1 1   18   15    3 o   51.828   3.1274   25.986   3.0159   30.283   5.5372   24.174   3.5962   54.662   5.0649   48.993   3.6701 5.668900 6.254817 
1 1 1   18   15    4 o   13.916   3.8320   1.0339   1.5465   2.0464   2.3738   0.2872   2.0385   15.753   5.7669   12.079   5.0477 3.674805 7.664014 
1 1 1   18   15    5 o   98.851   3.3833  100.727   5.7088   95.451   11.476  102.462   6.5808   96.771   5.9296  100.930   3.2601 -4.158676 6.766688 
1 1 1   18   15    6 o   51.794   3.5833   26.960   3.1765   27.703   6.4923   26.726   3.6423   52.070   6.2342   51.517   3.5350 0.5529709 7.166679 
1 1 1   18   15    7 o   33.259   3.2828   11.205   2.1785   11.105   3.1838   11.293   2.9874   33.105   4.8086   33.414   4.4704 -0.3083305 6.565545 
1 1 1   18   15    8 o   80.458   2.5524   66.145   4.0161   60.307   6.2131   70.335   5.2635   77.292   4.0192   83.623   3.1471 -6.331169 5.104742 
1 1 1   18   15    9 o   62.486   2.5345   38.810   3.1423   43.722   4.8297   35.205   4.1380   65.856   3.6669   59.116   3.4999 6.739887 5.069023 
1 1 1   18   15   10 o   80.937   2.8104   66.099   4.5419   65.114   6.2285   67.217   6.6375   80.313   3.8776   81.561   4.0690 -1.247818 5.620754 
1 1 1   18   15   11 o   34.598   3.6915   12.871   2.2191   13.602   2.6580   11.191   4.0311   36.720   3.6194   32.477   6.4350 4.242611 7.383011 
1 1 1   18   15   12 o   59.267   2.4258   35.641   2.8456   37.191   3.8122   33.691   4.2761   60.772   3.1365   57.762   3.7015 3.009682 4.851629 
1 1 1   18   15   13 o   48.341   2.5349   23.194   2.4250   19.128   3.2222   28.507   3.6828   43.520   3.7020   53.161   3.4638 -9.641640 5.069772 
1 1 1   18   15   14 o   84.463   2.2863   72.003   3.8513   73.679   5.2901   70.114   5.6178   85.538   3.0923   83.389   3.3685 2.149414 4.572602 
1 1 1   18   15   15 o   39.472   3.4998   15.979   2.6396   16.238   3.2972   15.517   4.4046   40.033   4.1181   38.910   5.6599 1.122952 6.999526 
1 1 1   18   15   16 o   56.208   2.4128   31.682   2.6980   29.899   3.5991   33.970   4.0766   54.431   3.3061   57.985   3.5152 -3.553120 4.825654 
1 1 1   18   15   17 o   17.302   3.8820   1.9870   1.8271   5.7531   2.6956  -1.2138   2.4851   23.202   5.8152   11.402   5.1442 11.79949 7.764033 
1 1 1   18   15   18 o   66.021   2.7266   44.317   3.5746   42.746   5.3285   45.602   4.8201   64.897   4.1054   67.146   3.5892 -2.249374 5.453149 
1 1 1   18   15   19 o   32.431   2.9811   10.766   1.8573   10.972   2.3371   10.414   3.0598   32.930   3.5485   31.931   4.7914 0.9996090 5.962297 
1 1 1   18   15   20 o   35.793   2.9271   12.461   2.0234   10.999   2.4996   15.241   3.4461   32.929   3.7955   38.657   4.4572 -5.728203 5.854270 
1 1 1   18   15   21 o   59.133   2.3676   35.201   2.7800   33.730   3.6853   37.143   4.2348   57.743   3.1911   60.524   3.4985 -2.780739 4.735220 
1 1 1   18   15   22 o   25.874   3.9861   6.6292   1.7595   6.2300   1.9962   8.0199   3.7259   24.714   4.0386   27.034   6.8736 -2.320410 7.972274 
1 1 1   18   15   23 o   77.678   2.9807   62.034   4.6040   65.278   6.2969   58.307   6.7486   79.984   3.9363   75.372   4.4769 4.612160 5.961304 
1 1 1   18   15   24 o   51.070   3.4532   27.526   3.4415   30.712   4.5879   23.427   5.2044   54.742   4.1905   47.399   5.4899 7.342018 6.906472 
1 1 1   18   15   25 o   70.186   3.7961   51.058   5.2500   53.170   8.2182   49.601   6.8239   71.180   5.7728   69.192   4.9311 1.988541 7.592145 
1 1 1   18   15   26 o   46.135   3.8000   23.062   3.3149   19.612   5.4029   25.145   4.1978   42.872   6.3012   49.398   4.2490 -6.525818 7.599934 
1 1 1   18   15   27 f   42.680   3.2443   18.896   2.7662   17.891   3.9109   19.902   3.9130   41.502   4.7117   43.857   4.4611 -2.354664 6.488605 
1 1 1   18   15   28 o   70.403   3.9377   52.048   4.6747   53.772   9.6840   51.524   5.3379   70.034   6.9138   70.773   3.7711 -0.7393723 7.875417 
1 1 1   18   15   29 o   25.745   5.8217   7.5413   2.9969   6.9936   6.8897   7.6692   3.3282   25.442   9.7127   26.047   6.4213 -0.6043587 11.64343 
1 1 1   18   15   30 o   51.016   5.1408   28.860   5.0564   30.371   8.3790   27.994   6.3412   51.341   8.1602   50.692   6.2547 0.6491356 10.28152 
1 1 1   18   15   31 o   57.004   4.1377   0.0000   0.0000  ?   ?    33.916   4.7172  ?   ?    57.004   4.1377      ?      ? 
1 1 1   18   15   32 o   19.685   5.4757   3.4982   2.7129   2.5225   6.4135   3.7108   2.9939   20.647   8.8043   18.722   6.5128 1.924261 10.95139 
1 1 1   18   15   33 o   21.537   5.4365   5.3928   2.8963   0.7690   6.7594   6.4327   3.2055   19.548   8.6667   23.527   6.5657 -3.979218 10.87294 
1 1 1   18   15   34 o   22.540   5.8970   5.5624   3.2108   6.7800   6.3683   5.1473   3.7180   23.944   9.2893   21.136   7.2669 2.808567 11.79404 
1 1 1   18   15   35 f   18.117   5.3564   2.3666   2.8618   2.6535   5.9670   2.2809   3.2614   19.714   8.4522   16.519   6.5820 3.195314 10.71273 
1 1 1   18   15   36 o   20.974   8.6090   4.3223   5.7836   4.3223   5.7836  ?   ?    20.974   8.6090  ?   ?       ?      ? 
1 1 1   18   15   37 o   15.631   4.9820  -0.5045   3.3680  -3.3019   5.4029   1.2735   4.3074   14.780   6.9645   16.481   7.1258 -1.701097 9.963962 
1 1 1   18   15   38 o   23.830   5.6194   6.8135   2.9752   5.1233   3.5834   10.564   5.3378   20.360   7.1212   27.300   8.6947 -6.939939 11.23874 
1 1 1   18   15   39 o   23.168   5.8534   7.0992   3.5919   10.109   5.1151   4.1710   5.0451   26.758   8.5104   19.577   8.0389 7.180832 11.70686 
1 1 1   18   15   40 o   19.023   5.4449   4.0280   3.3267   1.7643   4.8321   6.0676   4.5868   16.875   7.4211   21.171   7.9695 -4.295885 10.88974 
1 1 1   18   15   41 o   34.929   4.9513   15.851   3.2000   16.317   3.9457   14.955   5.4701   37.613   5.2451   32.245   8.3995 5.368687 9.902599 
1 1 1   18   16    0 o  179.864   3.2105  326.000   16.310  326.000   16.310  326.000   16.310  179.864   4.5403  179.864   4.5403 -0.000000 0.000000 
1 1 1   18   16    1 f   36.917   3.0254   13.984   2.1836   14.994   2.8693   12.595   3.3660   38.572   3.7194   35.263   4.7727 3.308697 6.050848 
1 1 1   18   16    2 o   50.746   2.9965   26.016   3.0406   25.865   4.3343   26.162   4.2667   50.596   4.2833   50.896   4.1916 -0.2999992 5.992998 
1 1 1   18   16    3 o  126.584   2.9032  161.890   7.3439  155.140   10.419  168.553   10.353  123.931   4.2037  129.237   4.0053 -5.305908 5.806358 
1 1 1   18   16    4 o   41.155   2.9047   17.053   2.3449   16.852   3.0260   17.355   3.7100   40.890   3.7002   41.419   4.4786 -0.5297585 5.809422 
1 1 1   18   16    5 o   59.383   2.9030   35.585   3.4448   36.205   4.9927   35.023   4.7590   59.866   4.1699   58.899   4.0399 0.9668617 5.805928 
1 1 1   18   16    6 o  116.857   2.8518  137.848   6.6642  140.589   9.5048  135.198   9.3464  118.001   4.0274  115.713   4.0386 2.287720 5.703516 
1 1 1   18   16    7 o   45.519   3.1001   20.958   2.8219   21.288   4.0329   20.641   3.9498   45.869   4.3962   45.169   4.3722 0.6997681 6.200208 
1 1 1   18   16    8 o   48.634   2.7315   23.835   2.6294   24.166   4.0300   23.590   3.4696   48.896   4.1210   48.372   3.5864 0.5237312 5.463048 
1 1 1   18   16    9 o   46.422   3.1967   21.900   2.9317   22.218   3.8734   21.475   4.4859   46.869   4.1322   45.975   4.8786 0.8932610 6.393445 
1 1 1   18   16   10 o   46.004   3.1091   21.465   2.8369   21.547   3.7817   21.359   4.2902   46.147   4.0974   45.862   4.6773 0.2841110 6.218208 
1 1 1   18   16   11 o   94.386   2.8314   89.824   5.3325   85.987   7.2475   94.354   7.8739   92.215   3.9297   96.557   4.0773 -4.341522 5.662768 
1 1 1   18   16   12 o   90.247   2.6115   82.282   4.6574   82.044   7.1524   82.457   6.1367   90.065   3.9707   90.429   3.3931 -0.3642120 5.222955 
1 1 1   18   16   13 o   58.588   2.6699   35.043   3.0956   31.007   4.5324   38.572   4.2380   55.340   4.0951   61.836   3.4268 -6.496582 5.339700 
1 1 1   18   16   14 o   22.012   3.5962   4.7650   1.6634   2.3621   2.1984   7.9826   2.5439   16.001   5.5795   28.024   4.5388 -12.02307 7.192492 
1 1 1   18   16   15 o   51.616   2.7763   27.093   2.8426   22.992   3.9948   31.299   4.0458   47.597   4.1965   55.635   3.6360 -8.038116 5.552609 
1 1 1   18   16   16 o   20.253   4.7024   3.4673   2.6006  -1.1491   3.9294   7.0654   3.4690   14.888   6.6036   25.617   6.6964 -10.72856 9.404703 
1 1 1   18   16   17 o   28.383   3.6155   8.3081   2.0016   7.2770   2.7102   9.5454   2.9688   26.190   5.3591   30.576   4.8548 -4.385872 7.231063 
1 1 1   18   16   18 o   75.656   3.4690   62.549   4.5452   50.018   8.4937   67.577   5.3804   69.520   6.1088   81.793   3.2890 -12.27251 6.937948 
1 1 1   18   16   19 o   44.406   2.8226   19.954   2.5011   18.264   3.4253   21.884   3.6605   42.392   4.0401   46.421   3.9427 -4.029495 5.645112 
1 1 1   18   16   20 o   20.355   3.9481   4.4405   1.6378   4.5801   2.1088   4.2284   2.6000   20.694   5.1173   20.017   6.0136 0.6770878 7.896237 
1 1 1   18   16   21 o   26.269   3.9293   6.8073   1.7867   6.1782   2.0563   8.7457   3.6095   24.212   4.4096   28.326   6.5047 -4.114201 7.858521 
1 1 1   18   16   22 o   41.038   3.5796   18.349   2.4125   19.190   2.7632   15.655   4.9477   43.523   3.1744   38.553   6.4168 4.970650 7.159108 
1 1 1   18   16   23 o   19.833   4.6562   4.1803   2.2199   1.4244   4.1019   5.3218   2.6399   17.529   7.2317   22.137   5.8671 -4.607830 9.312374 
1 1 1   18   16   24 o   50.850   5.7642   0.0000   0.0000  ?   ?    27.099   5.8622  ?   ?    50.850   5.7642      ?      ? 
1 1 1   18   16   25 o   46.942   4.3498   0.0000   0.0000  ?   ?    22.729   4.0837  ?   ?    46.942   4.3498      ?      ? 
1 1 1   18   16   26 o   31.955   4.7640   12.012   2.8995   8.2785   4.7577   14.217   3.6571   26.967   8.1414   36.943   4.9497 -9.975647 9.527990 
1 1 1   18   16   27 o   58.486   4.4948   37.390   4.5287   35.670   8.8803   37.995   5.2648   56.432   7.8681   60.540   4.3483 -4.107719 8.989676 
1 1 1   18   16   28 o   28.769   5.7506   10.495   3.3210   6.4469   7.1187   11.622   3.7546   25.100   9.8041   32.438   6.0131 -7.337744 11.50124 
1 1 1   18   16   29 o   22.416   6.0233   5.0653   3.4961   4.0152   6.8682   5.4325   4.0617   22.628   9.3484   22.204   7.5979 0.4236221 12.04663 
1 1 1   18   16   30 o   40.231   4.4070   17.892   3.3044   17.737   5.4722   17.981   4.1455   39.293   7.2343   41.168   5.0349 -1.874477 8.813953 
1 1 1   18   16   31 o   42.729   5.6093   22.869   3.8638   18.818   7.8901   24.146   4.4316   37.673   10.215   47.786   4.6369 -10.11298 11.21855 
1 1 1   18   16   32 o   15.089   4.3898   0.3374   2.3338   3.3104   3.3164  -2.5795   3.2849   18.317   6.7999   11.862   5.5536 6.454666 8.779582 
1 1 1   18   16   33 o   38.099   4.4991   15.321   3.2210   10.289   4.0464   24.025   5.3215   29.457   6.9687   46.741   5.6925 -17.28416 8.998182 
1 1 1   18   16   34 o   19.767   4.9113   4.3814   2.4081   4.5599   3.5355   4.2269   3.2891   20.080   7.0685   19.453   6.8206 0.6275654 9.822698 
1 1 1   18   16   35 o   24.747   7.1125   7.4672   3.7080   7.4672   3.7080  ?   ?    24.747   7.1125  ?   ?       ?      ? 
1 1 1   18   16   36 o   19.568   5.0093   3.7208   2.6053   1.5138   3.3872   6.9180   4.0768   15.622   6.5163   23.513   7.6098 -7.890642 10.01853 
1 1 1   18   16   37 o   13.690   4.3316  -0.2782   2.4428  -0.5645   3.4799  -0.0000   3.4299   13.477   6.0836   13.903   6.1678 -0.4260502 8.663234 
1 1 1   18   16   38 o   33.377   6.1478   15.194   4.0651   16.074   6.6292   14.663   5.1462   33.148   9.5045   33.606   7.8003 -0.4577141 12.29556 
1 1 1   18   16   39 o   20.108   6.0023   4.6791   3.8654   5.1657   7.3710   4.4945   4.5397   20.874   9.1726   19.343   7.7444 1.530884 12.00468 
1 1 1   18   16   40 f   17.101   4.9965   2.6873   2.7552   1.9229   3.6181   3.7422   4.2507   15.838   6.6770   18.364   7.4350 -2.526242 9.993038 
1 1 1   18   16   41 o   26.073   5.5705   10.144   3.2946   12.103   4.3713   7.5683   5.0128   29.748   7.3746   22.397   8.3509 7.351198 11.14104 
1 1 1   18   17    0 o   20.223   5.0222   5.4148   2.5992   5.4148   2.5992   5.4148   2.5992   20.223   7.1025   20.223   7.1025 -0.000000 0.000000 
1 1 1   18   17    1 o   32.548   3.0542   10.728   1.9837   10.975   2.7347   10.454   2.8817   32.958   4.1488   32.139   4.4832 0.8185806 6.108322 
1 1 1   18   17    2 o   26.189   3.9888   7.4831   2.0393   9.0032   2.6606   5.3183   3.1751   29.826   4.4602   22.551   6.6143 7.274561 7.977587 
1 1 1   18   17    3 o   54.710   2.9523   30.172   3.2199   26.930   4.4410   33.766   4.6753   51.602   4.3032   57.819   4.0430 -6.217556 5.904511 
1 1 1   18   17    4 o  101.070   2.5669  103.722   5.0672  106.606   6.5525   99.431   7.9923  102.926   3.1831   99.214   4.0278 3.711311 5.133734 
1 1 1   18   17    5 o   54.491   2.7248   29.671   2.9303   28.214   3.8066   31.791   4.5909   52.898   3.5981   56.083   4.0929 -3.185463 5.449626 
1 1 1   18   17    6 o   87.184   2.7891   76.889   4.8558   74.585   6.9951   79.032   6.7460   85.892   4.0720   88.475   3.8124 -2.583015 5.578151 
1 1 1   18   17    7 o   65.919   2.8469   44.023   3.7412   42.737   5.4676   45.155   5.1301   64.979   4.2072   66.859   3.8365 -1.880135 5.693815 
1 1 1   18   17    8 o   56.110   2.7350   32.956   2.9364   36.858   3.7947   27.134   4.6359   60.499   3.1362   51.721   4.4816 8.777779 5.469963 
1 1 1   18   17    9 o   49.034   3.5829   25.533   2.9940   26.606   3.4745   22.438   5.9006   51.369   3.3819   46.699   6.3176 4.669453 7.165835 
1 1 1   18   17   10 o   13.453   3.9452  -0.2408   1.5496  -1.0329   1.7752   2.2947   3.1761   9.4850   4.3075   17.421   6.6109 -7.936182 7.890373 
1 1 1   18   17   11 o   47.192   2.6819   22.503   2.4829   22.487   3.2131   22.526   3.9116   47.220   3.4023   47.164   4.1467 0.5583191E-01 5.363864 
1 1 1   18   17   12 o   70.809   2.5224   50.311   3.4916   49.144   4.4641   52.148   5.6038   69.827   3.1966   71.791   3.9028 -1.963943 5.044818 
1 1 1   18   17   13 o   46.862   3.7125   23.906   2.9200   25.358   3.3864   19.698   5.7660   50.121   3.3782   43.602   6.6121 6.518314 7.425078 
1 1 1   18   17   14 o   33.118   3.4364   11.754   2.1055   13.047   2.6999   9.7473   3.3635   35.904   3.7599   30.331   5.7530 5.572592 6.872726 
1 1 1   18   17   15 o   25.840   3.6995   7.4333   1.7797   8.5069   2.2178   5.4919   2.9824   28.983   3.8261   22.697   6.3329 6.285900 7.398959 
1 1 1   18   17   16 o   24.081   5.0784   6.4494   2.6501   7.6325   3.1847   3.7859   4.7785   26.678   6.0990   21.484   8.1217 5.193851 10.15679 
1 1 1   18   17   17 o   97.840   3.3343  101.148   5.5478  104.567   6.4177   91.041   11.035  101.782   3.1527   93.898   5.8762 7.883606 6.668541 
1 1 1   18   17   18 o   36.597   3.5403   13.558   2.5738   15.858   3.8857   11.759   3.4356   39.340   4.9386   33.854   5.0741 5.485889 7.080676 
1 1 1   18   17   19 o   76.790   3.5145   59.806   5.1095   58.118   6.2502   63.207   8.8714   75.501   4.1391   78.079   5.6810 -2.577965 7.028971 
1 1 1   18   17   20 o   81.196   2.9355   62.816   4.1680   58.463   4.7695   76.880   8.5737   76.004   3.1376   86.387   4.9624 -10.38332 5.871091 
1 1 1   18   17   21 o   68.177   2.8856   44.014   3.1259   41.935   3.4539   53.427   7.3500   64.460   2.6791   71.893   5.1118 -7.433022 5.771281 
1 1 1   18   17   22 o   49.098   2.4964   23.556   2.2453   22.207   2.6508   26.982   4.2243   46.860   2.8284   51.335   4.1144 -4.474716 4.992821 
1 1 1   18   17   23 o   67.897   4.1795   47.998   5.6458   44.541   7.5283   52.441   8.5349   65.201   5.7731   70.592   6.0452 -5.391243 8.359043 
1 1 1   18   17   24 o   31.295   5.9655   11.304   3.7929   11.296   4.9924   11.315   5.8333   31.446   7.9335   31.144   8.9111 0.3014526 11.93094 
1 1 1   18   17   25 o   16.526   4.6004   1.8910   2.2565   0.9795   3.3624   2.6379   3.0436   15.655   6.5088   17.397   6.5031 -1.741710 9.200817 
1 1 1   18   17   26 o   18.635   4.4576   3.2116   2.0164   1.7698   2.6230   5.2945   3.1528   15.353   5.9606   21.918   6.6296 -6.565477 8.915187 
1 1 1   18   17   27 o   47.443   3.4851   23.880   3.2663   20.201   4.6873   27.353   4.5541   43.641   5.3703   51.246   4.4434 -7.604797 6.970193 
1 1 1   18   17   28 o   21.085   5.0195   4.1847   2.5883   1.9408   3.3348   7.5844   4.1048   16.605   6.6420   25.565   7.5276 -8.959496 10.03902 
1 1 1   18   17   29 o   16.771   4.8037   1.7125   2.5200   0.7894   3.4317   2.7928   3.7124   15.349   6.4882   18.194   7.0855 -2.845597 9.607402 
1 1 1   18   17   30 o   25.698   4.8952   7.8817   2.6552   5.5351   3.9866   9.7526   3.5597   22.109   7.5274   29.287   6.2602 -7.177746 9.790355 
1 1 1   18   17   31 o   33.715   5.8285   11.599   3.3162   18.907   7.3992   9.7617   3.7096   38.282   9.6585   29.149   6.5269 9.133320 11.65702 
1 1 1   18   17   32 o   47.344   3.6551   24.536   3.3975   27.530   4.6154   20.996   5.0196   50.946   4.5297   43.742   5.7377 7.204277 7.310224 
1 1 1   18   17   33 o   28.061   4.5915   9.3186   2.5550   7.1475   3.6345   11.440   3.5925   24.399   7.0512   31.724   5.8829 -7.324970 9.182981 
1 1 1   18   17   34 o   37.011   4.6679   15.622   3.3544   13.326   4.4091   18.776   5.1684   33.482   6.8209   40.540   6.3744 -7.058498 9.335864 
1 1 1   18   17   35 f   25.216   7.1907   7.8128   3.8045   7.8128   3.8045  ?   ?    25.216   7.1907  ?   ?       ?      ? 
1 1 1   18   17   36 o   18.846   5.0202   3.9321   2.5711   4.2801   3.3254   3.4150   4.0540   19.229   6.8465   18.463   7.3440 0.7665939 10.04041 
1 1 1   18   17   37 f   18.604   5.0185   3.8943   2.5780   3.4254   4.1824   4.1816   3.2739   18.340   7.3957   18.869   6.7857 -0.5285072 10.03707 
1 1 1   18   17   38 o   18.368   5.6138   2.6122   3.8360  -0.9362   6.8215   4.2533   4.6390   17.308   8.0683   19.428   7.8078 -2.120064 11.22757 
1 1 1   18   17   39 o   20.089   6.0598   4.2653   3.5394   6.6769   8.5142   3.7615   3.8916   22.002   9.7444   18.176   7.2063 3.826002 12.11952 
1 1 1   18   17   40 o   21.087   5.2919   5.9814   2.8080   5.4539   3.9579   6.5160   3.9843   20.327   7.4461   21.846   7.5215 -1.518559 10.58384 
1 1 1   18   18    0 o   23.125   4.3747   6.4196   2.4671   6.4196   2.4671   6.4196   2.4671   23.125   6.1867   23.125   6.1867 -0.000000 0.000000 
1 1 1   18   18    1 o   55.694   2.4650   31.271   2.7444   32.646   3.9083   29.933   3.8545   56.909   3.4338   54.480   3.5376 2.429531 4.930067 
1 1 1   18   18    2 o   70.772   2.3706   50.465   3.3551   49.807   4.7069   51.144   4.7838   70.304   3.3475   71.240   3.3575 -0.9362030 4.741187 
1 1 1   18   18    3 o  131.139   2.9442  174.090   7.7202  171.199   10.974  176.923   10.863  130.040   4.2196  132.239   4.1072 -2.198547 5.888454 
1 1 1   18   18    4 o   52.907   2.7811   28.178   2.9251   29.354   4.4206   27.261   3.9013   53.860   4.1038   51.954   3.7546 1.905758 5.562244 
1 1 1   18   18    5 o   73.606   2.3255   54.532   3.4212   52.580   4.7388   56.656   4.9444   72.234   3.2802   74.979   3.2972 -2.744568 4.650924 
1 1 1   18   18    6 o   54.020   2.8606   29.758   3.0247   28.327   4.7300   30.748   3.9343   52.842   4.4756   55.198   3.5638 -2.356243 5.721154 
1 1 1   18   18    7 o  156.412   2.8547  250.446   8.7200  232.790   13.627  262.690   11.348  151.468   4.4981  161.356   3.5164 -9.887650 5.709483 
1 1 1   18   18    8 o   90.200   2.5979   82.040   4.5596   81.652   5.8070   82.665   7.3630   90.022   3.2253   90.377   4.0735 -0.3552856 5.195778 
1 1 1   18   18    9 o  101.084   2.7064  105.100   5.2503  110.375   6.6559   96.411   8.5421  104.669   3.1795   97.499   4.3807 7.170013 5.412884 
1 1 1   18   18   10 f   56.312   2.4085   32.042   2.7075   32.954   3.7507   31.049   3.9124   57.168   3.2804   55.455   3.5275 1.713135 4.817087 
1 1 1   18   18   11 o   64.773   2.5455   42.306   3.2381   41.902   4.1913   42.904   5.1000   64.453   3.2514   65.093   3.9175 -0.6399841 5.090974 
1 1 1   18   18   12 o   15.791   4.0917   2.0881   1.6452   2.0945   2.0570   2.0769   2.7408   15.244   5.3890   16.339   6.1584 -1.094419 8.183384 
1 1 1   18   18   13 o   47.439   2.7555   22.554   2.5518   21.716   3.2449   23.912   4.1310   46.357   3.4999   48.522   4.2568 -2.165272 5.510928 
1 1 1   18   18   14 o   18.546   4.1687   3.4677   1.6784   3.4829   2.0568   3.4374   2.9035   18.247   5.3145   18.845   6.4239 -0.5971718 8.337301 
1 1 1   18   18   15 o   22.517   4.4911   5.3808   2.1007   5.7063   3.1487   5.1196   2.8202   23.107   6.5264   21.928   6.1712 1.179815 8.982109 
1 1 1   18   18   16 o   22.088   3.9495   5.2440   1.6908   5.4000   2.0861   4.9452   2.8869   22.580   4.7674   21.595   6.2983 0.9843254 7.899092 
1 1 1   18   18   17 o   62.510   3.2881   40.289   3.5108   40.621   4.0412   39.270   7.0890   63.401   3.1870   61.618   5.7524 1.783237 6.576254 
1 1 1   18   18   18 o   22.145   6.5889   1.1720   1.8074   0.9222   1.8325   10.093   10.950   12.494   4.9478   31.796   12.214 -19.30197 13.17775 
1 1 1   18   18   19 o   86.127   2.8023   76.573   4.5862   78.897   5.7153   72.371   7.6854   88.257   3.2379   83.998   4.5748 4.259384 5.604694 
1 1 1   18   18   20 o   59.157   2.7239   34.211   2.9780   32.036   3.5360   39.520   5.5235   56.241   3.1436   62.074   4.4492 -5.832584 5.447728 
1 1 1   18   18   21 o   49.491   2.3643   24.425   2.2405   23.366   2.7657   26.446   3.8215   48.058   2.8774   50.923   3.7523 -2.864426 4.728561 
1 1 1   18   18   22 o   43.116   3.0773   16.828   2.3794   14.358   2.7338   24.546   4.8321   37.538   3.6414   48.694   4.9617 -11.15648 6.154539 
1 1 1   18   18   23 o   43.804   4.5789   20.881   3.8467   16.941   5.4541   24.781   5.4261   39.039   7.2568   48.570   5.5859 -9.530556 9.157709 
1 1 1   18   18   24 o   31.644   4.8199   9.8100   2.9679   16.502   5.1231   6.4293   3.6412   39.232   6.5292   24.057   7.0918 15.17526 9.639729 
1 1 1   18   18   25 o   58.851   2.9411   36.338   3.3818   28.091   4.8376   44.221   4.7294   51.978   4.6535   65.723   3.5980 -13.74445 5.882207 
1 1 1   18   18   26 o   26.665   4.4134   8.2091   2.4798   4.2772   3.6940   11.435   3.3458   20.384   7.2202   32.946   5.0777 -12.56174 8.826856 
1 1 1   18   18   27 o   22.951   4.8336   5.9676   2.3862   5.6971   3.4193   6.2244   3.3315   22.483   6.9252   23.420   6.7452 -0.9373741 9.667259 
1 1 1   18   18   28 o   30.992   4.7523   10.841   2.8559   9.7408   3.8712   12.155   4.2302   29.221   6.7541   32.763   6.6873 -3.541262 9.504610 
1 1 1   18   18   29 o   26.769   5.0381   8.2557   2.6899   9.0370   4.3474   7.7711   3.4239   27.555   7.6321   25.983   6.5789 1.571997 10.07625 
1 1 1   18   18   30 o   40.388   3.9684   17.587   3.1938   19.789   4.6899   15.683   4.3614   42.807   5.4779   37.970   5.7433 4.837406 7.936815 
1 1 1   18   18   31 f   30.753   6.2383   6.4750   3.1795   24.216   8.7520   3.7775   3.4127   42.447   10.381   19.059   6.9208 23.38796 12.47668 
1 1 1   18   18   32 o   15.948   4.4634   1.8660   2.2212  -0.2361   3.5040   3.2782   2.8720   14.170   6.2666   17.726   6.3575 -3.556419 8.926809 
1 1 1   18   18   33 o   23.981   4.4943   6.4429   2.3421   10.451   3.5370   3.3130   3.1255   30.077   6.0925   17.885   6.6089 12.19222 8.988682 
1 1 1   18   18   34 o   20.963   5.6937   4.8933   2.9803   5.4496   3.2294   1.6984   7.7388   21.439   6.7557   20.488   9.1669 0.9513054 11.38737 
1 1 1   18   18   35 o   22.059   5.3181   6.0303   2.8443   6.8429   3.7656   4.9507   4.3401   23.449   7.2764   20.668   7.7577 2.780771 10.63621 
1 1 1   18   18   36 o   30.002   4.5609   10.976   2.7157   13.288   3.8070   8.5811   3.8749   34.133   5.5768   25.871   7.2185 8.261372 9.121783 
1 1 1   18   18   37 o   17.717   5.5232   1.5977   2.8303   3.8330   7.4171   1.2168   3.0619   20.830   9.1769   14.604   6.1489 6.226680 11.04645 
1 1 1   18   18   38 o   51.561   5.9407   33.769   4.8238   41.016   10.459   31.811   5.4366   50.352   10.707   52.770   5.1512 -2.417789 11.88145 
1 1 1   18   18   39 o   11.985   3.9931  -2.2836   2.4410  -1.7041   3.7147  -2.7239   3.2382   12.770   5.9532   11.199   5.3236 1.570856 7.986287 
1 1 1   18   18   40 o   19.243   5.2571   4.7157   3.0350   6.8134   4.1109   2.2025   4.4996   21.870   7.6294   16.615   7.2347 5.254776 10.51420 
1 1 1   18   19    0 o   43.274   2.7754   19.286   3.3444   19.286   3.3444   19.286   3.3444   43.274   3.9250   43.274   3.9250 -0.000000 0.000000 
1 1 1   18   19    1 o   52.563   2.5455   27.962   2.6654   30.764   3.7665   25.151   3.7725   55.233   3.4096   49.893   3.7806 5.339516 5.090996 
1 1 1   18   19    2 o   31.929   3.1796   10.314   2.0165   8.7444   2.7728   12.075   2.9378   29.334   4.7262   34.524   4.2548 -5.189577 6.359278 
1 1 1   18   19    3 o   55.902   2.6382   31.211   2.9187   29.276   3.8147   33.944   4.5330   53.863   3.5411   57.941   3.9117 -4.078621 5.276469 
1 1 1   18   19    4 o   15.759   4.0933   1.4562   1.8456   3.7557   2.6840  -0.6064   2.5420   19.277   6.1681   12.241   5.3828 7.036627 8.186570 
1 1 1   18   19    5 o   75.585   2.3620   57.765   3.5596   60.863   4.9388   54.417   5.1350   77.729   3.1769   73.441   3.4960 4.288048 4.723902 
1 1 1   18   19    6 o   39.392   2.7915   15.558   2.1864   13.435   2.9535   18.133   3.2520   36.432   4.0534   42.352   3.8393 -5.919868 5.583054 
1 1 1   18   19    7 o   56.281   3.2173   32.151   3.6144   31.773   4.9464   32.585   5.2942   55.951   4.4203   56.612   4.6759 -0.6608429 6.434535 
1 1 1   18   19    8 o   50.508   3.3344   25.811   3.3535   22.688   4.5707   29.453   4.9354   47.193   4.8426   53.822   4.5849 -6.628899 6.668712 
1 1 1   18   19    9 o   52.190   2.4858   27.774   2.5656   31.960   3.5890   23.399   3.6689   56.297   3.1875   48.083   3.8152 8.213516 4.971553 
1 1 1   18   19   10 o   41.855   2.7659   17.850   2.3012   19.270   3.1767   16.283   3.3381   43.653   3.6385   40.057   4.1666 3.595757 5.531713 
1 1 1   18   19   11 o   18.346   4.0487   3.3731   1.6288   2.9390   2.1227   3.9946   2.5400   17.090   5.4871   19.602   5.9549 -2.511200 8.097429 
1 1 1   18   19   12 o   57.210   2.4851   32.999   2.8366   31.920   3.8565   34.271   4.1870   56.208   3.4306   58.212   3.5963 -2.004059 4.970187 
1 1 1   18   19   13 o   61.424   2.4595   38.170   2.9954   38.366   3.9897   37.918   4.5347   61.649   3.2358   61.198   3.7049 0.4503479 4.919006 
1 1 1   18   19   14 o   27.325   4.1772   8.1176   2.1790   6.8683   3.6143   8.8309   2.7312   25.230   6.9463   29.421   4.6416 -4.190825 8.354398 
1 1 1   18   19   15 o   25.722   3.6570   7.2189   1.7989   8.3627   2.3374   5.5575   2.8172   28.684   4.0745   22.760   6.0740 5.923830 7.313981 
1 1 1   18   19   16 o   92.509   2.3861   86.540   4.3947   85.655   5.9259   87.621   6.5511   92.035   3.2194   92.983   3.5227 -0.9485016 4.772200 
1 1 1   18   19   17 o   58.404   2.9879   34.473   3.1987   33.930   3.8130   35.761   5.8765   57.876   3.2941   58.931   4.9858 -1.055511 5.975777 
1 1 1   18   19   18 o   25.294   5.7831   6.9114   2.0846   7.2638   2.1207  -3.1806   11.350   26.692   3.9725   23.896   10.863 2.795994 11.56625 
1 1 1   18   19   19 o   45.502   3.5698   21.937   3.1474   24.361   4.1360   18.604   4.8511   48.781   4.2393   42.223   5.7446 6.558743 7.139534 
1 1 1   18   19   20 o   65.722   2.7239   43.899   3.5615   45.991   5.3659   42.252   4.7614   67.062   4.0007   64.382   3.6978 2.680176 5.447896 
1 1 1   18   19   21 o   27.959   3.6733   8.2834   1.9172   8.3439   2.3864   8.1734   3.2196   28.530   4.1823   27.388   6.0400 1.141529 7.346627 
1 1 1   18   19   22 o   22.399   4.6258   5.6000   1.8929   5.8912   2.0685   4.1003   4.6944   23.513   4.5614   21.285   8.0489 2.228046 9.251563 
1 1 1   18   19   23 o   33.449   4.4904   11.903   2.8039   13.756   4.7008   10.880   3.4933   35.199   6.9241   31.698   5.7194 3.500557 8.980804 
1 1 1   18   19   24 o   27.495   4.3922   8.3872   2.3630   7.4456   3.3488   9.3208   3.3348   25.829   6.4863   29.161   5.9240 -3.332090 8.784431 
1 1 1   18   19   25 o   46.194   3.5880   22.588   3.2616   21.702   5.0165   23.237   4.2928   45.176   5.5522   47.212   4.5463 -2.036545 7.176048 
1 1 1   18   19   26 o   27.713   4.7486   8.3288   2.6155   11.911   4.1278   5.9259   3.3808   32.526   6.5753   22.899   6.8529 9.626858 9.497214 
1 1 1   18   19   27 f   22.956   5.0069   5.7631   2.4790   7.1900   3.9990   4.8725   3.1592   24.935   7.4513   20.977   6.6899 3.958981 10.01383 
1 1 1   18   19   28 o   30.199   5.4914   10.849   3.3124   10.891   5.0928   10.818   4.3608   29.981   8.2417   30.416   7.2591 -0.4351788 10.98273 
1 1 1   18   19   29 o   15.078   4.2335   0.6683   2.2407  -3.8792   3.5644   3.6394   2.8811   11.633   5.5499   18.524   6.3943 -6.891562 8.466904 
1 1 1   18   19   30 o   26.711   4.7429   8.2461   2.5421   9.7956   3.7262   6.8970   3.4769   29.132   6.5542   24.291   6.8574 4.841570 9.485868 
1 1 1   18   19   31 o   18.687   5.1989   2.0102   2.9301  -0.5520   3.6985   6.3285   4.8016   14.252   6.3580   23.122   8.2275 -8.870004 10.39786 
1 1 1   18   19   32 o   42.947   3.4952   19.998   2.9665   19.636   4.5199   20.271   3.9319   42.335   5.3383   43.559   4.5133 -1.224545 6.990494 
1 1 1   18   19   33 o   25.367   6.4833   6.4024   3.4700   4.7446   3.8428   13.723   8.0754   20.410   7.3506   30.324   10.682 -9.914446 12.96665 
1 1 1   18   19   34 o   21.458   4.6627   4.8818   2.5979   9.4398   3.6992   0.4457   3.6494   28.016   6.6855   14.899   6.5012 13.11677 9.325302 
1 1 1   18   19   35 o   17.381   4.7057   2.7032   2.3989   5.0593   3.5289   0.6791   3.2708   20.408   7.0736   14.354   6.2078 6.053856 9.411307 
1 1 1   18   19   36 o   18.123   4.7458   3.6854   2.2825   3.7347   3.1899   3.6338   3.2673   18.179   6.6822   18.067   6.7409 0.1115799 9.491654 
1 1 1   18   19   37 o   22.054   6.4507   4.5630   3.2899   12.943   9.3112   3.3675   3.5168   26.507   10.909   17.601   6.8878 8.905062 12.90131 
1 1 1   18   19   38 o   15.149   4.5988   1.4130   2.4519   0.9345   4.0608   1.6875   3.0759   15.369   6.7781   14.929   6.2173 0.4404383 9.197692 
1 1 1   18   19   39 o   18.416   5.0392   4.0984   2.6075   3.9245   4.2719   4.2017   3.2919   18.391   7.4503   18.441   6.7872 -0.5038452E-01 10.07837 
1 1 1   18   20    0 o   82.159   2.3318   68.106   5.3998   68.106   5.3998   68.106   5.3998   82.159   3.2977   82.159   3.2977 -0.000000 0.000000 
1 1 1   18   20    1 o   54.400   2.4983   30.045   2.6952   25.629   3.8154   34.443   3.8078   50.349   3.7890   58.452   3.2572 -8.102619 4.996611 
1 1 1   18   20    2 o   86.458   2.3171   75.369   4.0065   76.146   5.6696   74.595   5.6625   86.906   3.2619   86.010   3.2918 0.8959198 4.634248 
1 1 1   18   20    3 o   24.232   3.9576   6.2876   1.9528   8.1815   2.6787   4.1393   2.8529   28.357   4.7231   20.108   6.3516 8.248981 7.915235 
1 1 1   18   20    4 o   16.278   4.1703   2.1812   1.8021   3.2232   2.4894   1.0339   2.6122   18.050   5.9483   14.506   5.8467 3.544174 8.340639 
1 1 1   18   20    5 o   42.587   3.3110   19.195   2.6935   15.312   4.2119   21.881   3.5035   38.666   5.4465   46.508   3.7665 -7.842690 6.621987 
1 1 1   18   20    6 o   65.468   2.3837   43.347   3.1149   45.130   4.3334   41.441   4.4805   66.886   3.2394   64.049   3.4977 2.837440 4.767310 
1 1 1   18   20    7 o   52.425   2.9302   28.110   2.9270   28.658   3.6466   27.117   4.9075   53.269   3.4229   51.581   4.7570 1.687500 5.860464 
1 1 1   18   20    8 o   55.475   3.1990   31.315   3.5469   31.308   4.9278   31.322   5.1094   55.486   4.4405   55.464   4.6061 0.2229691E-01 6.397978 
1 1 1   18   20    9 o   50.897   2.9551   26.351   2.9696   25.944   4.5588   26.650   3.9140   50.492   4.5144   51.301   3.8147 -0.8096695 5.910295 
1 1 1   18   20   10 o   73.046   2.3434   53.930   3.4181   55.051   4.7343   52.708   4.9401   73.863   3.2048   72.229   3.4197 1.633621 4.686718 
1 1 1   18   20   11 o   78.746   2.3097   62.601   3.6363   62.348   5.0692   62.869   5.2190   78.591   3.2251   78.900   3.3073 -0.3089371 4.619448 
1 1 1   18   20   12 o   99.041   2.3295   99.258   4.6039  102.292   6.3646   95.927   6.6677  100.670   3.1611   97.411   3.4225 3.259697 4.658935 
1 1 1   18   20   13 o   57.624   2.8328   33.811   3.1977   33.278   5.0350   34.171   4.1399   57.150   4.4051   58.099   3.5628 -0.9484138 5.665517 
1 1 1   18   20   14 o   78.872   2.6811   62.960   4.1767   64.275   6.4623   62.017   5.4735   79.490   4.0648   78.253   3.4973 1.237045 5.362286 
1 1 1   18   20   15 o   28.983   4.3037   10.899   2.2762   13.428   2.6827   4.3980   4.3009   36.362   3.6889   21.604   7.7768 14.75740 8.607350 
1 1 1   18   20   16 o   61.005   3.0626   38.477   3.4148   39.118   4.0964   37.016   6.1821   62.134   3.2964   59.875   5.1625 2.259056 6.125153 
1 1 1   18   20   17 o   54.743   2.9630   29.043   2.8836   27.308   3.3364   34.168   5.7328   51.921   3.2130   57.565   4.9795 -5.643311 5.926065 
1 1 1   18   20   18 o   43.273   2.6799   19.093   2.2745   19.101   2.9441   19.081   3.5821   43.367   3.3945   43.180   4.1478 0.1864319 5.359741 
1 1 1   18   20   19 o   79.811   3.0339   65.937   4.7962   72.068   6.5719   58.949   7.0157   83.987   3.9124   75.634   4.6379 8.352692 6.067730 
1 1 1   18   20   20 o   46.232   2.8835   21.927   2.6576   22.407   3.6411   21.381   3.8877   46.823   3.8882   45.640   4.2591 1.182922 5.766963 
1 1 1   18   20   21 o   31.321   4.3877   11.450   2.2808   12.245   2.6202   8.9630   4.6342   34.586   3.7879   28.056   7.9157 6.530300 8.775306 
1 1 1   18   20   22 o   22.365   3.8621   5.0617   1.5246   4.6857   1.7488   6.2534   3.1129   20.956   4.3200   23.773   6.4031 -2.816832 7.724105 
1 1 1   18   20   23 o   52.941   3.2067   29.006   3.3871   30.128   4.9995   28.054   4.6050   53.838   4.6430   52.043   4.4242 1.795105 6.413357 
1 1 1   18   20   24 o   38.544   3.8074   15.649   2.8868   16.259   4.5388   15.235   3.7410   38.988   5.8207   38.100   4.9094 0.8880043 7.614709 
1 1 1   18   20   25 o   20.754   4.7024   4.6973   2.3094   2.8096   3.4124   6.2925   3.1370   17.905   6.8354   23.602   6.4598 -5.697575 9.404853 
1 1 1   18   20   26 o   14.014   4.2080   0.3024   2.1088  -1.1237   3.1319   1.4854   2.8524   12.812   5.7780   15.215   6.1191 -2.402818 8.416027 
1 1 1   18   20   27 o   13.976   4.2561  -0.3203   2.2909   1.7816   3.0955  -2.8656   3.4064   15.966   6.3938   11.986   5.6193 3.980054 8.512247 
1 1 1   18   20   28 o   53.251   3.8443   31.936   3.6717   26.994   6.5292   34.221   4.4403   49.140   6.6434   57.363   3.8704 -8.222626 7.688657 
1 1 1   18   20   29 o   43.658   3.7559   21.400   3.1017   16.644   4.8529   24.684   4.0331   38.768   6.2588   48.548   4.1537 -9.780216 7.511734 
1 1 1   18   20   30 o   16.211   4.5371   2.0344   2.2011   2.8277   3.1438   1.2715   3.0829   17.315   6.5753   15.106   6.2535 2.208623 9.074143 
1 1 1   18   20   31 o   25.454   5.1138   7.6876   2.7703   10.100   4.1411   5.7332   3.7271   28.905   7.1854   22.004   7.2782 6.900948 10.22751 
1 1 1   18   20   32 o   31.515   5.6863   14.336   4.1722   4.9386   7.4158   18.688   5.0467   22.469   9.5201   40.560   6.2213 -18.09089 11.37259 
1 1 1   18   20   33 o   25.962   4.9529   8.2408   2.8061   4.7582   3.9724   11.709   3.9644   20.430   7.4620   31.493   6.5148 -11.06320 9.905810 
1 1 1   18   20   34 o   18.506   4.8369   3.6491   2.3513   4.7963   3.6797   2.8573   3.0569   20.127   7.1984   16.884   6.4626 3.243240 9.673802 
1 1 1   18   20   35 o   37.711   3.9420   16.252   2.9683   17.311   4.2196   15.215   4.1763   39.073   5.3996   36.349   5.7448 2.723885 7.884044 
1 1 1   18   20   36 o   48.116   4.3054   26.942   3.9837   27.683   6.5723   26.512   5.0087   47.638   6.8982   48.595   5.1536 -0.9567337 8.610740 
1 1 1   18   20   37 o   21.024   5.5265   6.3245   3.4758  -6.5384   9.8772   8.1425   3.7133   17.264   8.4578   24.785   7.1157 -7.521065 11.05293 
1 1 1   18   20   38 o   14.844   4.6154   0.5721   2.4986   2.3917   4.3488  -0.3246   3.0527   16.985   7.2466   12.702   5.7177 4.282997 9.230736 
1 1 1   18   21    0 o   22.141   4.7171   6.1355   2.5707   6.1355   2.5707   6.1355   2.5707   22.141   6.6709   22.141   6.6709 -0.000000 0.000000 
1 1 1   18   21    1 o   53.083   2.5631   28.531   2.7170   30.120   3.8232   26.911   3.8619   54.598   3.5012   51.569   3.7444 3.028595 5.126282 
1 1 1   18   21    2 o  105.480   2.3607  112.317   4.9801  113.349   7.0576  111.293   7.0283  105.966   3.3301  104.995   3.3469 0.9707565 4.721406 
1 1 1   18   21    3 o   58.198   2.4970   34.297   2.8973   35.191   3.9753   33.285   4.2314   59.036   3.3668   57.360   3.6885 1.676453 4.994023 
1 1 1   18   21    4 o   99.558   2.8716  100.674   5.7079   97.110   8.2220  103.990   7.9302   97.805   4.2033  101.311   3.9138 -3.506012 5.743275 
1 1 1   18   21    5 o   63.590   2.7124   40.669   3.4133   42.843   5.2767   39.105   4.4759   64.994   4.0594   62.187   3.5987 2.806557 5.424889 
1 1 1   18   21    6 o   47.832   3.0679   23.451   2.8099   23.971   3.5242   22.544   4.6553   48.683   3.6195   46.981   4.9545 1.702686 6.135802 
1 1 1   18   21    7 o   33.546   3.9793   11.827   2.3900   11.948   2.8802   11.560   4.2825   34.300   4.1985   32.791   6.7611 1.509449 7.958576 
1 1 1   18   21    8 o   23.483   4.2558   5.8689   2.0080   6.5368   2.9620   5.3010   2.7314   24.685   6.0406   22.282   5.9964 2.403509 8.511509 
1 1 1   18   21    9 o   32.888   3.7158   10.908   2.3619   13.376   3.7436   9.2766   3.0443   36.130   5.1808   29.647   5.3280 6.482862 7.431621 
1 1 1   18   21   10 o   20.386   4.1710   4.1409   1.8215   2.8286   2.3775   6.0054   2.8341   17.117   5.8131   23.656   5.9830 -6.539370 8.341916 
1 1 1   18   21   11 o   58.773   2.4327   34.975   2.8566   35.997   3.9921   33.903   4.0893   59.672   3.3451   57.874   3.5330 1.798225 4.865345 
1 1 1   18   21   12 o   10.985   3.4412  -0.7051   1.5170  -0.0852   2.0115  -1.5229   2.3102   11.390   4.8961   10.581   4.8369 0.8091698 6.882362 
1 1 1   18   21   13 o   45.697   3.7235   21.474   3.3713   17.759   4.6308   25.662   4.9175   41.416   5.5906   49.979   4.9196 -8.562817 7.446996 
1 1 1   18   21   14 f   32.862   3.6399   10.408   2.2210   9.2919   2.6299   13.184   4.1476   30.138   4.3631   35.587   5.8274 -5.448778 7.279769 
1 1 1   18   21   15 o   54.016   3.2159   30.979   3.1069   32.482   3.7079   27.437   5.6925   56.618   3.2745   51.414   5.5359 5.204433 6.431876 
1 1 1   18   21   16 f   28.834   4.2380   9.2471   2.0326   9.5928   2.3113   8.0673   4.2698   30.690   3.7656   26.979   7.5936 3.711355 8.475998 
1 1 1   18   21   17 o   23.188   3.7470   5.6402   1.6217   5.3383   1.9766   6.2623   2.8369   22.397   4.5707   23.979   5.9388 -1.581505 7.494036 
1 1 1   18   21   18 o   37.760   2.9327   14.392   2.1556   13.713   2.7232   15.530   3.5276   36.675   3.7127   38.845   4.5407 -2.169758 5.865341 
1 1 1   18   21   19 o   23.504   5.1352   6.0461   2.6433   6.3005   3.4470   5.6830   4.1183   23.920   6.8519   23.088   7.6507 0.8318405 10.27041 
1 1 1   18   21   20 o   26.003   4.6810   7.4917   2.2945   7.5519   2.7267   7.3456   4.2470   26.432   5.3450   25.574   7.6863 0.8571396 9.362088 
1 1 1   18   21   21 o   20.236   4.1294   4.9682   1.6954   5.7564   1.8242  -0.0269   4.5924   23.696   3.8492   16.777   7.3069 6.919621 8.258799 
1 1 1   18   21   22 o   42.339   2.8007   18.018   2.2027   17.313   2.6406   19.631   3.9942   41.217   3.2033   43.462   4.5950 -2.244713 5.601388 
1 1 1   18   21   23 o   72.279   2.9602   54.273   4.2000   53.375   6.5627   54.895   5.4659   71.518   4.5881   73.041   3.7417 -1.523407 5.920411 
1 1 1   18   21   24 o   41.124   3.6387   17.979   2.9738   17.072   4.3819   18.754   4.0489   40.007   5.4765   42.241   4.7926 -2.234497 7.277465 
1 1 1   18   21   25 o   15.591   4.4696   1.5021   2.1605   1.2710   3.2574   1.6836   2.8869   15.628   6.4455   15.553   6.1940 0.7493973E-01 8.939251 
1 1 1   18   21   26 o   40.776   3.6637   17.958   2.9339   15.925   4.4071   19.576   3.9317   38.389   5.7400   43.163   4.5544 -4.773579 7.327389 
1 1 1   18   21   27 o   20.331   5.1196   4.1588   2.8295   1.1792   4.1961   6.6435   3.8318   16.841   7.1497   23.821   7.3297 -6.979475 10.23925 
1 1 1   18   21   28 o   53.476   3.2840   30.076   3.4685   31.542   5.3912   29.041   4.5307   54.374   4.9575   52.579   4.3085 1.795532 6.568050 
1 1 1   18   21   29 o   16.827   4.7036   2.3281   2.3495   1.5232   3.6510   2.8970   3.0696   16.294   6.7789   17.360   6.5225 -1.066214 9.407301 
1 1 1   18   21   30 o   42.930   3.9977   20.312   3.4210   19.938   4.6395   20.758   5.0645   42.648   5.4393   43.212   5.8601 -0.5635452 7.995437 
1 1 1   18   21   31 o   24.509   5.7830   7.5707   3.2556   7.8160   3.9761   7.0717   5.6711   25.182   7.4067   23.835   8.8834 1.346407 11.56608 
1 1 1   18   21   32 o   18.480   6.0251  -1.1125   5.1403  -0.6456   6.7019  -1.7795   8.0110   18.129   8.2695   18.831   8.7647 -0.7019234 12.05013 
1 1 1   18   21   33 o   29.142   4.3419   9.6733   2.5012   13.194   3.8155   7.0199   3.3122   34.279   5.5653   24.005   6.6660 10.27414 8.683818 
1 1 1   18   21   34 o   44.322   3.9677   23.637   3.0813   13.545   4.4341   33.061   4.2850   32.994   6.9389   55.650   3.8500 -22.65560 7.935353 
1 1 1   18   21   35 o   22.761   5.2995   5.3905   2.8908   11.312   4.9257   2.2794   3.5704   28.994   8.1545   16.528   6.7707 12.46541 10.59903 
1 1 1   18   21   36 o   15.977   4.6521   0.5678   2.9525  -6.9887   4.7753   5.2444   3.7567   11.796   5.8104   20.159   7.2670 -8.363554 9.304279 
1 1 1   18   21   37 o   18.656   4.8152   4.2055   2.4158   2.6999   3.6001   5.4388   3.2583   16.711   6.8144   20.600   6.8052 -3.888950 9.630499 
1 1 1   18   21   38 o   18.565   4.9860   4.3386   2.5388   4.1085   4.0168   4.4916   3.2762   18.365   7.3086   18.764   6.7842 -0.3996239 9.972028 
1 1 1   18   22    0 o   37.514   3.1696   14.788   3.2828   14.788   3.2828   14.788   3.2828   37.514   4.4825   37.514   4.4825 -0.000000 0.000000 
1 1 1   18   22    1 o   56.758   2.5234   32.600   2.8618   34.176   4.0443   31.020   4.0501   58.148   3.4776   55.368   3.6574 2.780327 5.046809 
1 1 1   18   22    2 o   93.969   2.3486   89.210   4.4118   91.593   6.2084   86.780   6.2704   95.254   3.2589   92.684   3.3827 2.570152 4.697118 
1 1 1   18   22    3 o  130.451   2.4739  172.109   6.4520  176.239   9.0794  167.896   9.1702  132.057   3.4377  128.845   3.5586 3.212067 4.947877 
1 1 1   18   22    4 o   83.598   2.3356   70.581   3.9048   71.454   5.5165   69.705   5.5280   84.122   3.2789   83.074   3.3272 1.047646 4.671294 
1 1 1   18   22    5 o   54.222   3.6237   28.630   3.7226   25.806   4.4984   34.766   6.6311   50.341   4.4679   58.102   5.7064 -7.760616 7.247435 
1 1 1   18   22    6 o   81.796   2.7431   67.713   4.3132   67.374   5.3969   68.314   7.1758   81.668   3.3042   81.924   4.3795 -0.2567444 5.486175 
1 1 1   18   22    7 o   43.429   2.7647   19.046   2.3958   17.758   3.2586   20.562   3.5345   41.841   3.8941   45.017   3.9258 -3.176304 5.529491 
1 1 1   18   22    8 o  102.225   2.3556  105.549   4.8141  102.979   6.6906  108.308   6.9320  100.941   3.3141  103.509   3.3485 -2.567551 4.711267 
1 1 1   18   22    9 o   31.654   3.6995   10.480   2.2753   9.9935   3.3478   10.897   3.1018   30.669   5.6716   32.640   4.7516 -1.971632 7.398911 
1 1 1   18   22   10 o   26.551   4.5543   7.4854   2.3359   8.3126   3.8365   6.9981   2.9446   27.599   6.9496   25.503   5.8879 2.096180 9.108514 
1 1 1   18   22   11 f   67.444   2.8238   46.373   3.6305   46.496   4.5062   46.146   6.1288   67.758   3.3252   67.131   4.5648 0.6273270 5.647546 
1 1 1   18   22   12 o   18.435   4.9029   2.8038   2.4390   2.5738   3.2501   3.1004   3.6902   17.762   6.7029   19.108   7.1571 -1.345823 9.805795 
1 1 1   18   22   13 o   88.699   2.7091   79.266   4.5990   77.276   5.6966   82.990   7.7934   87.335   3.2613   90.063   4.3266 -2.728180 5.418142 
1 1 1   18   22   14 o   56.466   3.0708   31.590   3.1893   30.034   3.7838   35.407   5.9266   54.383   3.4789   58.549   5.0612 -4.166378 6.141529 
1 1 1   18   22   15 o   63.473   2.3774   40.872   2.9409   40.723   3.7576   41.107   4.7248   63.433   2.9619   63.513   3.7195 -0.8031464E-01 4.754735 
1 1 1   18   22   16 o  105.003   2.4528  111.826   5.1256  109.134   6.8795  115.185   7.6844  103.662   3.3182  106.345   3.6130 -2.683418 4.905532 
1 1 1   18   22   17 o   26.004   3.8774   7.5520   1.9177   8.5580   2.4163   5.8397   3.1525   28.893   4.1814   23.115   6.5309 5.777626 7.754762 
1 1 1   18   22   18 o   73.247   2.4345   54.749   3.5463   55.524   4.7887   53.807   5.2771   73.900   3.2400   72.594   3.6346 1.306007 4.869093 
1 1 1   18   22   19 o   37.716   4.2213   16.239   2.5749   17.199   2.9818   13.423   5.1057   41.015   3.6350   34.416   7.6199 6.598972 8.442506 
1 1 1   18   22   20 o   24.550   4.8288   6.6177   2.3625   6.4647   2.8869   6.9280   4.1106   24.228   5.9851   24.872   7.5793 -0.6439705 9.657526 
1 1 1   18   22   21 o   24.983   3.5489   5.0998   1.7027   2.3031   1.9996   12.477   3.2476   15.367   5.3248   34.599   4.6932 -19.23161 7.097815 
1 1 1   18   22   22 o   13.981   3.8534   1.1757   1.2913   0.8865   1.4418   2.3480   2.9031   11.345   4.4162   16.617   6.3161 -5.272087 7.706861 
1 1 1   18   22   23 o   51.214   3.4231   28.692   3.3474   20.977   4.9937   34.987   4.5110   44.249   5.6427   58.178   3.8769 -13.92880 6.846152 
1 1 1   18   22   24 o   26.792   4.8568   7.7044   2.5961   11.195   4.2454   5.6191   3.2812   31.262   6.9699   22.321   6.7656 8.940245 9.713527 
1 1 1   18   22   25 o   10.062   3.4631  -4.4508   2.0341  -3.6713   3.4410  -4.8696   2.5219   11.529   5.4840   8.5951   4.2307 2.934340 6.926268 
1 1 1   18   22   26 o   26.358   4.8611   7.7701   2.9658   2.3818   4.1011   13.677   4.2941   17.996   7.2960   34.720   6.4256 -16.72415 9.722111 
1 1 1   18   22   27 o   21.523   5.0241   5.4786   2.6856   1.5235   4.9797   7.1009   3.1891   18.200   7.7593   24.846   6.3843 -6.646788 10.04817 
1 1 1   18   22   28 o   44.578   3.6237   21.666   3.1398   20.161   4.9405   22.686   4.0666   42.834   5.7670   46.322   4.3895 -3.488163 7.247471 
1 1 1   18   22   29 o   18.851   4.9649   3.6589   2.5582   4.6507   3.3934   2.3530   3.8938   20.244   6.9441   17.459   7.0978 2.784908 9.929733 
1 1 1   18   22   30 o   16.437   4.4018   0.4008   2.2903   6.0026   3.6776  -3.1481   2.9272   22.340   7.2273   10.534   5.0268 11.80577 8.803535 
1 1 1   18   22   31 o   21.401   7.2317   5.4338   3.6796   5.4338   3.6796  ?   ?    21.401   7.2317  ?   ?       ?      ? 
1 1 1   18   22   32 o   20.569   5.6619   3.8611   3.0702   7.7419   5.8416   2.3800   3.6088   24.243   9.0198   16.895   6.8464 7.347614 11.32386 
1 1 1   18   22   33 o   15.249   4.5725   1.1122   2.3387   2.5926   3.8911   0.2750   2.9261   17.203   7.0613   13.294   5.8110 3.909069 9.144960 
1 1 1   18   22   34 o   32.184   4.9215   13.281   2.9637   11.120   5.1575   14.346   3.6212   28.451   8.4540   35.916   5.0412 -7.465639 9.842990 
1 1 1   18   22   35 o   13.597   5.9114   0.0000   0.0000  ?   ?    0.6061   2.9954  ?   ?    13.597   5.9114      ?      ? 
1 1 1   18   22   36 o   20.230   4.3541   4.2531   2.7575  -4.6680   4.4142   9.9627   3.5314   12.215   5.9069   28.245   6.3985 -16.03074 8.708185 
1 1 1   18   22   37 o   14.349   4.2757   0.2108   2.4613  -5.1174   3.9248   3.6647   3.1599   11.108   5.4178   17.591   6.6161 -6.482724 8.551379 
1 1 1   18   23    0 o   68.572   2.5060   47.676   4.8330   47.676   4.8330   47.676   4.8330   68.572   3.5441   68.572   3.5441 -0.000000 0.000000 
1 1 1   18   23    1 o  105.905   2.3669  113.378   5.0128  114.357   7.0555  112.380   7.1235  106.378   3.3162  105.433   3.3782 0.9443054 4.733874 
1 1 1   18   23    2 o   95.542   2.3717   92.275   4.5319   92.675   6.3958   91.872   6.4224   95.754   3.3397   95.329   3.3685 0.4245148 4.743486 
1 1 1   18   23    3 o   69.967   2.3884   49.496   3.3421   49.076   4.7077   49.922   4.7452   69.668   3.3787   70.267   3.3766 -0.5987930 4.776721 
1 1 1   18   23    4 o   36.609   3.6422   13.296   2.5644   12.191   3.1623   15.419   4.3827   34.560   4.5752   38.658   5.6685 -4.098392 7.284499 
1 1 1   18   23    5 o  109.499   3.4156  126.262   6.3940  129.878   7.4049  115.668   12.677  113.354   3.2663  105.644   5.9998 7.710060 6.831219 
1 1 1   18   23    6 o  126.653   2.7324  161.899   6.8098  168.505   10.718  157.428   8.8184  128.648   4.1657  124.658   3.5370 3.990372 5.464790 
1 1 1   18   23    7 o   62.210   2.9219   39.544   3.4542   39.824   4.2773   39.018   5.8569   62.709   3.4104   61.710   4.7454 0.9988251 5.843810 
1 1 1   18   23    8 o   86.014   3.8434   79.865   5.2953   82.447   5.9877   70.599   11.343   90.232   3.3180   81.797   6.9339 8.435585 7.686891 
1 1 1   18   23    9 o   24.916   4.3388   8.8120   2.5315   11.499   2.7501  -6.1083   6.4801   33.575   4.0954   16.256   7.6504 17.31864 8.677580 
1 1 1   18   23   10 o   24.248   5.7980   6.4387   3.2363   7.6727   3.6062   1.3326   7.3357   26.466   6.7820   22.031   9.4060 4.435320 11.59602 
1 1 1   18   23   11 o   17.822   5.5037   0.5201   2.9110   0.7149   3.1894  -0.4520   7.1241   15.153   6.3220   20.490   9.0108 -5.337400 11.00740 
1 1 1   18   23   12 o   61.285   4.1499   35.041   3.8161   33.060   4.1444   46.077   9.7833   57.012   3.6347   65.558   7.4616 -8.545528 8.299764 
1 1 1   18   23   13 o   30.661   4.2985   10.813   2.3580   12.026   2.8428   8.1394   4.2217   34.275   4.1471   27.046   7.5307 7.229002 8.597080 
1 1 1   18   23   14 o   50.964   3.3630   26.150   3.0499   25.388   3.5555   28.274   5.9337   49.940   3.5597   51.988   5.7069 -2.047401 6.726058 
1 1 1   18   23   15 o  104.522   2.8945  112.913   5.7145  115.242   7.0594  108.484   9.7331  106.521   3.3136  102.523   4.7468 3.997902 5.788946 
1 1 1   18   23   16 o   41.636   3.6821   17.287   2.6694   16.526   3.0660   19.670   5.4263   40.208   3.8127   43.064   6.3003 -2.855614 7.364115 
1 1 1   18   23   17 o   63.872   2.7819   39.898   3.3719   36.070   4.0835   48.103   5.9780   59.474   3.4330   68.269   4.3783 -8.795021 5.563705 
1 1 1   18   23   18 o   27.013   4.3539   7.0722   2.0717   5.9569   2.3879   10.466   4.1657   23.441   5.2281   30.586   6.9638 -7.144886 8.707861 
1 1 1   18   23   19 o   25.514   4.2686   8.2144   2.1190   9.8582   2.4734   3.6795   4.1083   30.959   3.9947   20.070   7.5448 10.88894 8.537132 
1 1 1   18   23   20 o   20.646   4.8666   4.6400   2.4244   5.7943   3.0313   2.5911   4.0385   22.789   6.3930   18.502   7.3394 4.287241 9.733273 
1 1 1   18   23   21 o   23.119   4.5095   6.3943   2.0497   7.0886   2.3440   4.1387   4.2251   25.654   4.7472   20.584   7.6685 5.069380 9.018996 
1 1 1   18   23   22 o   29.276   3.4658   8.7963   1.8593   8.1350   2.2421   10.252   3.3267   28.018   4.0012   30.533   5.6601 -2.514572 6.931567 
1 1 1   18   23   23 o   18.603   3.8907   2.2401   1.2442   1.4071   1.3481   7.0293   3.2324   12.315   4.3618   24.892   6.4440 -12.57748 7.781393 
1 1 1   18   23   24 o   50.716   3.3298   27.436   3.3244   25.100   5.0201   29.261   4.4366   48.494   5.1760   52.938   4.1904 -4.443890 6.659568 
1 1 1   18   23   25 o   28.411   5.0336   9.7804   2.9745   12.783   4.0311   6.1910   4.4073   33.662   6.2216   23.159   7.9146 10.50332 10.06718 
1 1 1   18   23   26 o   22.417   4.7765   6.0254   2.6167   1.5424   4.3579   8.5531   3.2723   17.409   7.3331   27.424   6.1226 -10.01525 9.553073 
1 1 1   18   23   27 o   58.997   3.2330   37.263   3.7446   35.161   5.7647   38.797   4.9251   57.173   5.0414   60.820   4.0489 -3.647320 6.466022 
1 1 1   18   23   28 o   28.711   4.7114   10.306   2.7269   6.6105   4.4311   12.559   3.4597   23.373   7.9359   34.050   5.0803 -10.67716 9.422754 
1 1 1   18   23   29 f   49.838   3.8227   27.347   3.8060   25.753   5.3374   28.995   5.4289   48.255   5.5304   51.422   5.2788 -3.167114 7.645362 
1 1 1   18   23   30 o   18.997   5.8323   2.5745   3.4803   3.7409   3.6796  -7.3264   10.721   18.895   7.1316   19.098   9.2305 -0.2028179 11.66457 
1 1 1   18   23   31 o   24.527   5.8032   8.0898   3.6554   3.4694   6.3015   10.433   4.4877   20.376   8.7092   28.677   7.6720 -8.301155 11.60641 
1 1 1   18   23   32 o   19.144   5.0849   4.3099   2.6769   0.3516   5.7617   5.3994   3.0229   17.255   7.8063   21.032   6.5181 -3.777185 10.16978 
1 1 1   18   23   33 o   13.067   5.7758   0.0000   0.0000  ?   ?   -0.0208   2.9714  ?   ?    13.067   5.7758      ?      ? 
1 1 1   18   23   34 o   12.170   5.5278   0.0000   0.0000  ?   ?   -0.7424   2.9269  ?   ?    12.170   5.5278      ?      ? 
1 1 1   18   23   35 o   22.757   4.7948   6.6321   2.3424   5.7392   3.1478   7.7400   3.5064   21.151   6.6709   24.362   6.8892 -3.211178 9.589648 
1 1 1   18   23   36 o   12.248   3.8864  -0.3117   1.9859   0.2072   2.6486  -0.9779   3.0012   12.489   5.4932   12.007   5.4991 0.4818516 7.772721 
1 1 1   18   24    0 o   73.653   2.4895   54.994   5.1609   54.994   5.1609   54.994   5.1609   73.653   3.5207   73.653   3.5207 -0.000000 0.000000 
1 1 1   18   24    1 o   42.304   2.8699   18.400   2.4030   20.776   3.3375   15.842   3.4627   45.234   3.6892   39.374   4.3971 5.859859 5.739757 
1 1 1   18   24    2 o   30.811   3.6276   10.112   2.1387   8.0691   3.0996   11.968   2.9546   27.389   5.8321   34.233   4.3155 -6.843233 7.255195 
1 1 1   18   24    3 o   22.745   4.5116   5.3071   2.0364   4.7198   2.4787   6.5266   3.5720   20.981   5.7419   24.509   6.9606 -3.527596 9.023257 
1 1 1   18   24    4 o   66.084   2.8156   45.550   3.5553   48.603   4.5090   40.533   5.7803   69.283   3.2540   62.885   4.5959 6.398174 5.631283 
1 1 1   18   24    5 o   35.218   3.9940   12.641   2.8132   12.641   2.8132  ?   ?    35.218   3.9940  ?   ?       ?      ? 
1 1 1   18   24    6 o   60.370   4.2877   37.263   5.1770   37.263   5.1770  ?   ?    60.370   4.2877  ?   ?       ?      ? 
1 1 1   18   24    7 o   60.747   4.3901   38.019   3.8934   37.726   4.2461   39.563   9.7568   60.968   3.4822   60.525   8.0601 0.4431229 8.780148 
1 1 1   18   24    8 f   28.498   5.5883   7.7959   2.4794   7.3681   2.6587   10.650   6.8666   26.273   5.2454   30.723   9.8693 -4.450274 11.17667 
1 1 1   18   24    9 o   52.436   5.1886   30.775   3.6712   31.291   3.9980   28.001   9.2709   55.479   3.6032   49.392   9.7315 6.086411 10.37719 
1 1 1   18   24   10 o   27.489   4.6028   8.4563   2.7639   12.858   3.7655   3.3144   4.0696   35.189   5.3504   19.790   7.4910 15.39850 9.205588 
1 1 1   18   24   11 o   60.970   3.8486   38.179   4.5101   40.685   7.5880   36.810   5.6083   62.183   6.1014   59.756   4.6926 2.426830 7.697242 
1 1 1   18   24   12 o   33.080   4.3845   12.538   2.6626   14.541   3.3540   9.1265   4.3786   37.606   4.4595   28.555   7.5504 9.050610 8.768991 
1 1 1   18   24   13 o   63.724   3.0464   41.330   3.8247   39.709   4.9568   43.715   6.0126   62.315   3.9773   65.134   4.6155 -2.818886 6.092767 
1 1 1   18   24   14 o   17.285   4.6390   1.5387   1.8754   0.7089   2.0985   4.8296   4.1792   12.715   5.1968   21.855   7.6859 -9.139705 9.277942 
1 1 1   18   24   15 o   65.798   2.9300   44.243   3.3650   43.945   3.9011   45.111   6.6510   65.813   2.9638   65.784   5.0551 0.2874756E-01 5.859909 
1 1 1   18   24   16 o   46.369   3.1519   21.176   2.5964   20.016   3.0073   24.574   5.1455   44.309   3.3936   48.428   5.3125 -4.119461 6.303891 
1 1 1   18   24   17 o   60.860   2.9807   37.207   3.2927   35.905   3.8821   40.546   6.2159   59.373   3.2693   62.346   4.9850 -2.973427 5.961403 
1 1 1   18   24   18 o   29.669   4.1849   9.4159   2.2189   9.2311   2.6229   9.8811   4.1611   29.838   4.3953   29.501   7.1229 0.3377571 8.369843 
1 1 1   18   24   19 o   59.093   2.9920   36.789   3.2024   37.660   3.8284   34.760   5.8439   60.746   3.1511   57.439   5.0870 3.306942 5.983956 
1 1 1   18   24   20 o   25.822   4.9867   7.7698   2.6004   8.2636   3.2234   6.8495   4.4005   27.194   6.0805   24.450   7.9054 2.744057 9.973349 
1 1 1   18   24   21 o   55.227   3.4304   33.916   3.4008   36.967   4.1317   27.507   5.9887   59.995   3.4434   50.459   5.9342 9.535820 6.860864 
1 1 1   18   24   22 o   21.933   4.7415   4.7127   1.7646   4.4532   1.9019   6.3179   4.7310   20.194   4.7777   23.672   8.1916 -3.477770 9.483082 
1 1 1   18   24   23 o   21.244   4.3738   4.1562   1.4723   3.7899   1.5782   6.6149   4.0887   18.678   4.3095   23.810   7.6124 -5.132320 8.747620 
1 1 1   18   24   24 o   14.394   4.6396  -1.6769   2.6710  -2.5310   3.1881   0.3341   4.8920   11.698   5.4760   17.089   7.4912 -5.390422 9.279272 
1 1 1   18   24   25 o   22.093   10.022   0.0000   0.0000  ?   ?    0.5907   9.5613  ?   ?    22.093   10.022      ?      ? 
1 1 1   18   24   26 o   22.749   6.0072   4.9015   2.9010   8.3249   7.3105   4.2616   3.1605   25.885   9.9712   19.614   6.7023 6.270979 12.01440 
1 1 1   18   24   27 f   39.506   5.8555   19.465   3.6321   18.908   8.3038   19.597   4.0390   36.261   10.716   42.750   4.7239 -6.488956 11.71101 
1 1 1   18   24   28 o   38.272   6.0709   19.762   4.3240   15.915   7.9275   21.391   5.1590   32.861   10.609   43.683   5.9050 -10.82224 12.14187 
1 1 1   18   24   29 o   22.730   9.2639   5.7187   6.6500   5.7187   6.6500  ?   ?    22.730   9.2639  ?   ?       ?      ? 
1 1 1   18   24   30 o   23.751   5.6695   7.7078   3.4195   1.0846   7.6706   9.3505   3.8201   19.828   8.9868   27.673   6.9146 -7.845171 11.33908 
1 1 1   18   24   31 o   19.702   4.7452   4.4697   2.5495   0.6457   3.9726   7.1478   3.3245   15.362   6.7423   24.042   6.6790 -8.680323 9.490435 
1 1 1   18   24   32 o   13.390   5.9051   0.0000   0.0000  ?   ?    0.1062   3.0819  ?   ?    13.390   5.9051      ?      ? 
1 1 1   18   24   33 o   28.681   5.4159   11.220   3.0208   10.158   5.8742   11.601   3.5223   26.083   9.1180   31.279   5.8472 -5.196186 10.83182 
1 1 1   18   24   34 f   31.074   4.4435   12.350   2.7905   6.0093   3.9159   18.892   3.9774   21.212   7.4418   40.937   4.8579 -19.72512 8.887097 
1 1 1   18   24   35 o   17.945   4.7335   3.6875   2.4298   1.4048   3.7021   5.4149   3.2206   15.355   6.6220   20.535   6.7657 -5.180449 9.467082 
1 1 1   18   25    0 o   14.565   6.5040   1.5727   5.5708   1.5727   5.5708   1.5727   5.5708   14.565   9.1980   14.565   9.1980 -0.000000 0.000000 
1 1 1   18   25    1 o   24.821   5.8356   5.6700   2.9940   4.6922   3.4264   8.8276   6.1575   21.278   6.9785   28.364   9.3550 -7.086777 11.67111 
1 1 1   18   25    2 o   81.212   4.0029   74.071   5.1533   78.433   5.8570   59.123   10.844   87.956   3.3295   74.468   7.2807 13.48815 8.005888 
1 1 1   18   25    3 o   32.878   5.5522   8.8168   2.5818   7.6680   2.7456   17.591   7.5878   26.794   5.3123   38.961   9.7513 -12.16673 11.10439 
1 1 1   18   25    4 f   63.000   3.9556   38.158   3.8696   36.435   4.2507   46.492   9.3494   59.884   3.5492   66.116   7.0705 -6.231995 7.911276 
1 1 1   18   25    5 o   75.261   3.9468   57.758   4.6006   57.076   5.0885   60.809   10.767   74.991   3.3928   75.532   7.1273 -0.5405731 7.893573 
1 1 1   18   25    6 o   49.247   4.6156   24.942   4.5461   24.942   4.5461  ?   ?    49.247   4.6156  ?   ?       ?      ? 
1 1 1   18   25    7 o   70.779   3.1119   51.937   4.3577   58.145   6.0190   45.099   6.3173   75.432   3.9897   66.127   4.7767 9.304703 6.223701 
1 1 1   18   25    8 o   24.895   4.5857   7.1596   2.4262   9.3749   3.1328   3.8395   3.8352   29.570   5.5026   20.220   7.3372 9.350025 9.171366 
1 1 1   18   25    9 o   31.385   4.6674   10.564   2.7798   9.6992   3.5360   11.963   4.4979   29.874   6.1290   32.896   7.0408 -3.022635 9.334710 
1 1 1   18   25   10 o   29.740   5.5116   10.186   3.3054   8.4230   5.3415   11.280   4.2079   27.458   8.6930   32.022   6.7782 -4.563852 11.02323 
1 1 1   18   25   11 o   87.049   3.1190   77.905   5.4254   77.355   7.5080   78.506   7.8488   86.773   4.3262   87.324   4.4941 -0.5511703 6.237990 
1 1 1   18   25   12 o   18.152   5.0591   2.3824   2.6996   2.5946   3.6366   2.1220   4.0291   18.168   7.0257   18.136   7.2813 0.3282547E-01 10.11819 
1 1 1   18   25   13 o   32.134   4.1008   10.434   2.3218   9.6253   2.7122   12.652   4.4919   30.524   4.4427   33.744   6.8942 -3.219349 8.201687 
1 1 1   18   25   14 o   33.036   4.6241   13.134   2.5096   14.260   2.8759   9.5388   5.1385   37.296   3.8556   28.776   8.4062 8.520473 9.248213 
1 1 1   18   25   15 o   52.745   3.1711   28.560   2.9672   28.298   3.4701   29.273   5.7226   52.705   3.2920   52.784   5.4208 -0.7843399E-01 6.342107 
1 1 1   18   25   16 o   56.306   2.9260   32.553   2.9953   32.325   3.5594   33.109   5.5447   56.332   3.1593   56.279   4.9260 0.5276871E-01 5.852094 
1 1 1   18   25   17 o   28.365   4.5074   8.9528   2.2858   9.0892   2.6593   8.5668   4.4728   29.547   4.5000   27.183   7.8114 2.364771 9.014877 
1 1 1   18   25   18 o   31.538   4.6301   11.570   2.6671   12.488   3.2244   9.5788   4.7462   34.539   4.6677   28.536   7.9977 6.003677 9.260159 
1 1 1   18   25   19 o   18.666   4.6763   3.5741   2.1028   3.9496   2.4910   2.6428   3.9225   19.040   5.9202   18.291   7.2402 0.7489433 9.352528 
1 1 1   18   25   20 o   13.018   4.0152  -1.0044   1.6164  -1.8211   1.8072   2.2636   3.6149   8.6262   4.0539   17.411   6.9320 -8.784290 8.030322 
1 1 1   18   25   21 o   36.614   4.0948   14.175   2.7269   13.351   3.2800   16.021   4.9068   35.641   4.6015   37.587   6.7745 -1.946526 8.189530 
1 1 1   18   25   22 f   13.569   4.1308   0.4675   1.5956   0.3937   1.7540   0.8214   3.8424   11.188   4.6794   15.951   6.8087 -4.762670 8.261626 
1 1 1   18   25   23 o   20.829   4.4166   3.2744   1.4731   2.5564   1.5774   8.1698   4.1188   15.437   4.6933   26.222   7.4832 -10.78417 8.833212 
1 1 1   18   25   24 o   41.745   11.542   24.908   9.9524   24.908   9.9524  ?   ?    41.745   11.542  ?   ?       ?      ? 
1 1 1   18   25   25 o   51.689   6.9690   0.0000   0.0000  ?   ?    30.683   7.2043  ?   ?    51.689   6.9690      ?      ? 
1 1 1   18   25   26 o   21.816   5.5565   5.5821   3.1599   6.7263   3.9519   3.5535   5.2619   23.565   7.4789   20.068   8.2199 3.496851 11.11309 
1 1 1   18   25   27 o   25.680   7.6401   8.2123   4.2104   8.2123   4.2104  ?   ?    25.680   7.6401  ?   ?       ?      ? 
1 1 1   18   25   28 o   25.872   7.7784   8.4093   4.3489   8.4093   4.3489  ?   ?    25.872   7.7784  ?   ?       ?      ? 
1 1 1   18   25   29 o   11.698   3.9049  -4.0164   2.2053   0.3666   3.8440  -6.1668   2.6925   15.099   6.6295   8.2977   4.1281 6.801062 7.809728 
1 1 1   18   25   30 o   16.228   4.7447   1.9071   2.5591   0.4882   3.7786   3.1095   3.4784   14.939   6.5660   17.517   6.8510 -2.577792 9.489418 
1 1 1   18   25   31 o   35.196   5.2342   15.321   3.3854   16.518   6.0880   14.785   4.0733   34.459   8.8013   35.934   5.6678 -1.475040 10.46838 
1 1 1   18   25   32 o   12.914   5.7181   0.0000   0.0000  ?   ?   -0.0285   2.9292  ?   ?    12.914   5.7181      ?      ? 
1 1 1   18   25   33 o   21.302   5.0396   5.9862   2.5855   4.5846   3.7816   7.2166   3.5431   19.202   7.2347   23.401   7.0179 -4.199545 10.07924 
1 1 1   18   25   34 o   22.364   5.1136   6.6823   2.6871   4.9813   3.9037   8.2141   3.7043   19.784   7.3709   24.943   7.0897 -5.159307 10.22716 
1 1 1   18   25   35 o   19.444   5.0625   5.0068   2.5931   4.9263   3.7244   5.0825   3.6127   19.325   7.1996   19.563   7.1190 -0.2377243 10.12498 
1 1 1   18   26    0 o   26.771   8.3836   11.109   6.6430   11.109   6.6430   11.109   6.6430   26.771   11.856   26.771   11.856 -0.000000 0.000000 
1 1 1   18   26    1 o   42.317   6.5225   19.700   5.3357   14.499   6.8535   27.703   8.5017   35.249   9.5040   49.385   8.9356 -14.13570 13.04495 
1 1 1   18   26    2 o   28.820   5.7150   10.399   3.5061   3.9570   7.1545   12.435   4.0221   23.729   9.6298   33.912   6.1574 -10.18291 11.43005 
1 1 1   18   26    3 o   57.106   4.6503   0.0000   0.0000  ?   ?    33.610   5.3113  ?   ?    57.106   4.6503      ?      ? 
1 1 1   18   26    4 o  102.107   3.5329  105.754   6.9772  116.572   11.651   99.706   8.7119  105.717   5.5107   98.497   4.4224 7.220184 7.065755 
1 1 1   18   26    5 o   27.240   5.4726   8.2983   3.1198   8.5384   4.3040   8.0326   4.5286   27.641   7.5672   26.840   7.9079 0.8006268 10.94517 
1 1 1   18   26    6 o   34.123   5.7378   13.672   3.8975   15.819   4.8864   9.9166   6.4620   38.692   6.3144   29.554   9.5822 9.138134 11.47566 
1 1 1   18   26    7 o   58.748   3.7932   36.004   4.4191   35.402   6.6585   36.478   5.9078   58.146   5.7256   59.350   4.9771 -1.204212 7.586436 
1 1 1   18   26    8 o   22.232   5.4022   5.0169   2.8729   4.4934   3.7481   5.7624   4.4732   21.061   7.2909   23.404   7.9735 -2.343119 10.80436 
1 1 1   18   26    9 o  147.156   4.6668   0.0000   0.0000  ?   ?   223.957   13.735  ?   ?   147.156   4.6668      ?      ? 
1 1 1   18   26   10 o   45.557   3.4831   21.054   3.1336   17.610   4.0863   25.971   4.8824   41.131   4.9674   49.983   4.8841 -8.851288 6.966273 
1 1 1   18   26   11 o   16.157   4.6021   1.3584   2.0882   0.8510   2.4626   2.6572   3.9401   13.717   5.6217   18.597   7.2878 -4.880560 9.204152 
1 1 1   18   26   12 o   29.237   6.4702   9.7945   3.7894   8.9718   8.3224   10.010   4.2562   28.671   10.746   29.802   7.2089 -1.130972 12.94034 
1 1 1   18   26   13 o   37.231   5.0892   15.511   3.6686   14.051   5.5308   16.657   4.9021   34.959   8.0684   39.503   6.2048 -4.544434 10.17833 
1 1 1   18   26   14 o   22.576   4.9971   5.8237   2.6050   7.2344   3.2152   3.1286   4.4441   25.470   6.3312   19.682   7.7331 5.788193 9.994257 
1 1 1   18   26   15 o   40.148   3.6375   16.443   2.8179   15.040   3.4917   19.063   4.7721   37.976   4.5972   42.319   5.6382 -4.343319 7.274910 
1 1 1   18   26   16 f   40.939   3.7310   17.130   2.9223   15.712   3.5825   19.949   5.0520   38.764   4.6209   43.113   5.8590 -4.348873 7.461930 
1 1 1   18   26   17 o   32.658   4.9421   12.189   2.8649   12.414   3.3545   11.584   5.5070   34.328   4.8860   30.988   8.5922 3.340599 9.884221 
1 1 1   18   26   18 f   38.408   5.0269   19.156   3.1959   22.008   3.7559   11.672   6.0835   46.046   4.0784   30.770   9.1895 15.27629 10.05382 
1 1 1   18   26   19 o   50.894   4.6791   30.251   3.3082   31.139   3.6458   26.112   7.8715   55.106   3.3080   46.683   8.7540 8.423096 9.358171 
1 1 1   18   26   20 o   39.555   4.5235   19.026   2.7029   20.247   3.0618   14.711   5.7541   44.325   3.4538   34.785   8.3618 9.540314 9.047040 
1 1 1   18   26   21 o   40.628   4.0752   16.671   3.0703   14.687   3.6303   21.658   5.7544   37.158   4.8849   44.099   6.5244 -6.941067 8.150494 
1 1 1   18   26   22 o   60.771   3.3745   37.163   3.6366   34.908   4.2078   43.819   7.2286   58.063   3.6235   63.478   5.6938 -5.414833 6.748970 
1 1 1   18   26   23 o   29.774   4.6894   8.3900   1.9156   7.7884   2.0362   13.025   5.6516   27.366   3.7203   32.183   8.6095 -4.817423 9.378884 
1 1 1   18   26   24 o   48.494   7.2297   32.258   6.2524   33.354   7.3926   29.505   11.718   53.931   6.8538   43.058   12.732 10.87276 14.45930 
1 1 1   18   26   25 o   46.007   4.4721   24.090   4.0866   26.064   5.6634   21.946   5.9026   48.370   5.8543   43.644   6.7622 4.725983 8.944236 
1 1 1   18   26   26 o   22.238   6.5392   5.2250   4.0274   6.1057   4.2340  -3.1444   13.052   22.453   7.7514   22.022   10.534 0.4309368 13.07848 
1 1 1   18   26   27 o   36.290   7.7532   15.615   4.5785   13.775   4.8919   28.611   13.000   33.472   7.4954   39.108   13.574 -5.636276 15.50634 
1 1 1   18   26   28 o   34.142   5.5193   15.461   3.8797   19.948   5.1883   9.7692   5.8433   41.646   6.2291   26.639   9.1132 15.00740 11.03863 
1 1 1   18   26   29 o   47.863   4.2168   26.197   4.0150   23.569   5.3587   29.561   6.0622   45.193   5.9287   50.534   5.9981 -5.340744 8.433685 
1 1 1   18   26   30 o   20.735   6.0472   4.7671   3.9883   5.7938   6.3075   4.0831   5.1480   21.774   8.9728   19.696   8.1096 2.077814 12.09448 
1 1 1   18   26   31 o   13.987   4.4708  -0.2769   2.5910  -2.9548   4.9136   0.7545   3.0493   14.023   6.6174   13.952   6.0134 0.7033920E-01 8.941577 
1 1 1   18   26   32 o   17.384   4.8315   3.0520   2.8199  -3.6697   5.5467   5.3949   3.2747   14.291   6.8432   20.477   6.8222 -6.186097 9.662902 
1 1 1   18   26   33 o   28.964   5.0532   11.074   2.9215   9.9609   4.2762   12.048   4.0007   27.052   7.5945   30.875   6.6682 -3.823139 10.10649 
1 1 1   18   26   34 o   21.195   4.9496   6.0574   2.6016   3.5735   3.8042   8.2396   3.5657   17.602   7.0718   24.788   6.9272 -7.186335 9.899281 
1 1 1   18   27    0 o   11.548   5.5898  -2.3741   5.4855  -2.3741   5.4855  -2.3741   5.4855   11.548   7.9052   11.548   7.9052 -0.000000 0.000000 
1 1 1   18   27    1 o   37.988   5.8821   16.581   4.9010   28.383   6.9841   5.1310   6.8793   51.530   6.7768   24.447   9.6162 27.08300 11.76421 
1 1 1   18   27    2 o   21.161   6.1295   2.6965   4.1381   3.3227   5.9764   2.1198   5.7352   21.858   8.8298   20.465   8.5040 1.393511 12.25900 
1 1 1   18   27    3 o   30.225   5.9538   9.2861   3.9111   4.7293   4.9807   16.615   6.3165   22.376   8.3279   38.074   8.5109 -15.69824 11.90754 
1 1 1   18   27    4 o   25.345   5.9774   6.9271   3.8587   10.104   5.0098   2.2936   6.0505   29.733   8.1746   20.956   8.7230 8.777233 11.95473 
1 1 1   18   27    5 o   54.697   4.2400   31.440   4.1680   31.161   4.9202   32.150   7.8433   54.936   4.4781   54.458   7.2013 0.4785805 8.480100 
1 1 1   18   27    6 o   41.286   5.3315   22.805   3.2769   25.467   3.6872   12.803   7.1479   49.901   3.6945   32.670   10.002 17.23068 10.66292 
1 1 1   18   27    7 o   52.313   4.3567   28.835   4.2075   28.376   5.0546   29.870   7.5922   52.247   4.8373   52.379   7.2474 -0.1320763 8.713420 
1 1 1   18   27    8 o  116.091   3.8169  141.141   8.4612  140.501   10.520  142.314   14.239  116.540   4.5134  115.642   6.1565 0.8982391 7.633738 
1 1 1   18   27    9 o   40.996   4.9951   18.805   3.0515   19.017   3.3855   17.888   7.0453   43.047   3.9323   38.945   9.1838 4.102123 9.990211 
1 1 1   18   27   10 o   61.338   3.4518   37.275   3.6148   35.595   4.1116   42.996   7.5867   59.042   3.4819   63.633   5.9612 -4.591236 6.903622 
1 1 1   18   27   11 o   26.059   4.9884   7.8164   2.3705   8.1296   2.6554   6.5872   5.2601   27.504   5.0130   24.613   8.6259 2.891163 9.976838 
1 1 1   18   27   12 o   31.780   4.7591   11.278   2.4444   11.364   2.7361   10.935   5.4415   33.162   4.1253   30.397   8.5777 2.764334 9.518174 
1 1 1   18   27   13 o   22.063   5.2398   5.4334   2.7487   6.4180   3.3263   3.3135   4.8808   23.857   6.6983   20.269   8.0595 3.587622 10.47965 
1 1 1   18   27   14 o   21.836   4.9164   5.0708   2.0744   5.0860   2.2906   5.0015   4.8911   21.491   5.3448   22.181   8.2533 -0.6897278 9.832731 
1 1 1   18   27   15 o   45.679   4.5541   24.302   3.3920   25.818   3.9653   20.164   6.5493   49.936   3.9704   41.421   8.1972 8.514675 9.108162 
1 1 1   18   27   16 o   31.404   4.8102   10.020   2.6660   8.5006   3.0934   14.408   5.2566   27.681   5.7765   35.127   7.6932 -7.445467 9.620438 
1 1 1   18   27   17 o   50.008   3.8129   25.821   3.2561   25.030   3.7209   28.408   6.7279   49.225   3.7794   50.790   6.6233 -1.564835 7.625703 
1 1 1   18   27   18 o   42.271   4.3141   20.882   2.8603   21.994   3.2834   17.381   5.8246   46.176   3.5554   38.366   7.8616 7.809601 8.628217 
1 1 1   18   27   19 o   28.525   4.6856   8.7494   2.3325   8.1165   2.6768   10.746   4.7544   27.193   5.1098   29.856   7.8556 -2.662210 9.371285 
1 1 1   18   27   20 o   17.249   4.6906   1.6371   1.9585   0.6741   2.2042   5.2486   4.2686   12.708   5.2758   21.790   7.7570 -9.081669 9.381138 
1 1 1   18   27   21 o   24.141   4.5354   5.7467   1.9879   4.6531   2.2781   9.2371   4.0700   20.372   5.4734   27.910   7.2334 -7.538677 9.070878 
1 1 1   18   27   22 o   35.393   4.3556   14.506   2.7220   15.184   3.2830   13.016   4.8687   37.916   4.3294   32.869   7.5592 5.046581 8.711200 
1 1 1   18   27   23 o   73.626   5.3942   56.925   4.1086   55.680   4.2653   72.941   15.301   73.636   2.8962   73.615   10.392 0.2130890E-01 10.78848 
1 1 1   18   27   24 o   18.719   6.0515   1.8868   1.2011   1.8954   1.2052   0.6306   14.580   13.332   4.1124   24.107   11.383 -10.77434 12.10309 
1 1 1   18   27   25 o   24.568   7.1153   7.0162   4.6366   7.2024   4.9626   5.7373   13.008   23.937   8.3795   25.198   11.502 -1.260712 14.23058 
1 1 1   18   27   26 o   47.185   4.7792   25.922   4.4988   26.001   6.1705   25.833   6.5731   47.518   6.4928   46.852   7.0147 0.6663971 9.558391 
1 1 1   18   27   27 o   29.637   5.6545   11.278   3.4138   10.098   4.5538   12.793   5.1583   27.978   7.8315   31.297   8.1584 -3.318354 11.30896 
1 1 1   18   27   28 o   22.161   5.7227   6.1840   3.6395   1.7888   5.6293   9.3407   4.7707   18.106   7.9834   26.215   8.2014 -8.108387 11.44545 
1 1 1   18   27   29 o   41.503   6.0831   23.104   4.7961   22.982   7.8966   23.175   6.0371   39.287   10.017   43.720   6.9043 -4.433113 12.16617 
1 1 1   18   27   30 o   26.694   5.8472   9.4184   3.4296   6.9681   4.3750   13.325   5.5238   22.768   7.8776   30.619   8.6430 -7.851311 11.69436 
1 1 1   18   27   31 o   18.742   5.3922   3.9982   3.2536   5.2437   4.0014   1.5678   5.5896   20.122   7.4694   17.362   7.7790 2.760096 10.78443 
1 1 1   18   27   32 o   25.624   5.7685   8.8508   3.2651   6.8725   4.1123   12.225   5.3706   22.437   7.6452   28.811   8.6403 -6.374237 11.53700 
1 1 1   18   27   33 o   21.242   5.1726   6.2184   2.6628   6.0725   4.0045   6.3340   3.5653   20.921   7.5067   21.564   7.1185 -0.6426163 10.34523 
1 1 1   18   28    0 o   16.432   6.0023   4.2339   3.5464   4.2339   3.5464   4.2339   3.5464   16.432   8.4885   16.432   8.4885 -0.000000 0.000000 
1 1 1   18   28    1 o   54.149   3.7944   30.723   4.1066   30.018   5.6839   31.493   5.9397   53.526   5.3094   54.772   5.4222 -1.245628 7.588813 
1 1 1   18   28    2 o   43.911   4.3648   20.467   3.8084   23.727   5.5354   17.538   5.2479   47.360   5.8439   40.462   6.4849 6.897762 8.729527 
1 1 1   18   28    3 o   39.577   5.0909   17.811   3.8299   24.143   5.3927   11.367   5.4402   47.866   5.6332   31.289   8.4816 16.57686 10.18188 
1 1 1   18   28    4 o   86.653   3.2819   77.662   5.6811   81.909   8.2738   73.873   7.8145   88.881   4.6545   84.425   4.6280 4.455238 6.563754 
1 1 1   18   28    5 o   96.359   3.2314   95.859   6.2028  108.390   9.0334   84.681   8.5321  102.412   4.4103   90.306   4.7240 12.10616 6.462757 
1 1 1   18   28    6 o   17.897   4.9470   2.2074   2.6000   3.7769   3.8620   0.9066   3.5161   19.973   7.3515   15.821   6.6217 4.151593 9.893965 
1 1 1   18   28    7 o   52.934   4.6663   30.087   4.7970   29.596   6.0902   30.888   7.7859   52.829   5.7641   53.039   7.3398 -0.2099075 9.332654 
1 1 1   18   28    8 o   89.265   3.0914   84.437   5.3018   90.596   6.7925   74.835   8.4811   94.022   3.6122   84.507   5.0180 9.515076 6.182894 
1 1 1   18   28    9 o   14.116   4.2790   0.1971   2.1863   1.7803   2.4750  -5.4263   4.6644   15.088   5.8040   13.143   6.2890 1.945656 8.557907 
1 1 1   18   28   10 o   39.923   3.7786   16.700   2.9238   16.165   3.6839   17.611   4.8061   39.325   4.6840   40.520   5.9305 -1.195431 7.557162 
1 1 1   18   28   11 o   33.040   4.2080   12.107   2.4641   12.415   2.9508   11.398   4.4793   34.570   4.2678   31.509   7.2535 3.060587 8.415910 
1 1 1   18   28   12 o   23.029   4.8161   5.9473   2.2341   6.0353   2.6228   5.7146   4.2649   23.314   5.6712   22.744   7.7857 0.5697327 9.632206 
1 1 1   18   28   13 o   23.039   4.7168   5.2829   2.1251   4.1639   2.4976   8.2172   4.0446   19.477   5.9026   26.601   7.3590 -7.124699 9.433693 
1 1 1   18   28   14 o   47.628   3.8573   23.744   3.5803   22.168   4.5208   26.395   5.8640   45.827   4.9325   49.429   5.9318 -3.601906 7.714627 
1 1 1   18   28   15 o   46.403   3.6431   23.440   3.1442   24.689   3.8764   21.039   5.3760   48.803   3.9715   44.003   6.1086 4.799553 7.286139 
1 1 1   18   28   16 o   24.190   4.6882   7.3205   2.4701   9.1606   2.9850   3.3232   4.3995   28.866   5.3710   19.514   7.6857 9.351425 9.376485 
1 1 1   18   28   17 o   17.549   4.6533   2.9477   2.1574   3.4420   2.5884   1.8228   3.9047   17.975   6.0654   17.123   7.0586 0.8520412 9.306565 
1 1 1   18   28   18 o   16.988   4.5464   2.6720   2.1554   3.7362   2.4957  -0.4515   4.2756   18.493   5.9510   15.483   6.8750 3.010295 9.092862 
1 1 1   18   28   19 o   43.945   3.4573   19.874   2.7689   18.901   3.2690   22.345   5.2089   42.626   3.8345   45.264   5.7539 -2.638046 6.914568 
1 1 1   18   28   20 o   15.791   4.3679   2.1140   1.9540   2.9129   2.2209  -0.6233   4.1110   16.614   5.6183   14.968   6.6896 1.646379 8.735895 
1 1 1   18   28   21 o   38.016   3.6949   15.303   2.4897   14.861   2.9042   16.530   4.8360   37.686   3.8531   38.346   6.3057 -0.6596718 7.389754 
1 1 1   18   28   22 o   35.766   7.2359   16.093   3.6958   15.748   3.8271   20.871   14.236   38.131   5.0183   33.400   13.574 4.731232 14.47185 
1 1 1   18   28   23 o   22.472   6.9741   1.4438   1.8751   1.0596   1.8953   19.190   12.881   12.522   5.0079   32.421   13.018 -19.89926 13.94813 
1 1 1   18   28   24 o   22.576   6.4714   3.4083   1.5093   3.2921   1.5199   11.639   12.788   17.243   4.3937   27.909   12.174 -10.66603 12.94275 
1 1 1   18   28   25 o   29.864   5.7952   11.362   3.5362   10.132   4.6434   13.060   5.4561   28.155   7.9169   31.573   8.4651 -3.417450 11.59037 
1 1 1   18   28   26 o   37.001   4.9045   16.576   3.5454   17.605   4.9330   15.477   5.0990   38.879   6.3441   35.123   7.4814 3.756535 9.809091 
1 1 1   18   28   27 o   33.511   8.0609   0.0000   0.0000  ?   ?    14.942   5.3447  ?   ?    33.511   8.0609      ?      ? 
1 1 1   18   28   28 o   40.281   5.7437   21.664   4.4202   18.356   6.9485   23.912   5.7288   35.511   9.5674   45.052   6.3580 -9.541107 11.48735 
1 1 1   18   28   29 o   16.583   5.1352   0.9598   3.3799  -1.9759   4.8571   3.7160   4.7062   14.409   6.7471   18.757   7.7433 -4.348576 10.27043 
1 1 1   18   28   30 o   28.290   5.2213   8.8352   3.1462   3.9812   3.8069   19.294   5.5882   18.403   7.1735   38.176   7.5886 -19.77240 10.44251 
1 1 1   18   28   31 o   15.382   4.7281  -0.9362   2.7713  -4.2512   3.4452   5.1411   4.6648   10.697   5.1809   20.066   7.9105 -9.368823 9.456125 
1 1 1   18   28   32 o   21.707   5.7022   6.9539   3.2823   7.4274   3.8787   5.7595   6.1603   23.020   7.4198   20.395   8.6608 2.625067 11.40446 
1 1 1   18   29    0 o   66.765   3.6484   46.493   6.8084   46.493   6.8084   46.493   6.8084   66.765   5.1596   66.765   5.1596 -0.000000 0.000000 
1 1 1   18   29    1 o   18.399   5.0668   2.1354   2.9734   4.9455   3.8261  -2.1498   4.7247   21.555   7.3743   15.244   6.9505 6.311378 10.13356 
1 1 1   18   29    2 o   17.102   5.1900  -0.3658   3.4409   3.0711   4.5872  -4.7881   5.2033   19.742   7.8248   14.462   6.8203 5.279947 10.37999 
1 1 1   18   29    3 f   69.454   3.6520   50.702   5.0656   49.228   6.9450   52.379   7.4049   68.437   5.0740   70.470   5.2539 -2.033150 7.304028 
1 1 1   18   29    4 o   31.198   5.4672   11.909   3.7292   16.182   4.8325   5.6182   5.8634   38.738   6.2375   23.658   8.9809 15.07989 10.93446 
1 1 1   18   29    5 o   36.969   5.4279   15.762   3.8788   16.479   5.3602   14.973   5.6200   38.106   7.2933   35.831   8.0408 2.275249 10.85571 
1 1 1   18   29    6 o   15.724   4.9749  -2.0660   3.3063  -5.0234   4.4579   1.5499   4.9292   12.931   6.1783   18.516   7.7992 -5.585296 9.949839 
1 1 1   18   29    7 o   21.801   5.8445   4.5856   3.3773   4.5188   4.1461   4.7171   5.8224   21.041   7.6294   22.562   8.8556 -1.520796 11.68891 
1 1 1   18   29    8 f   65.705   4.5125   47.835   5.7759   52.465   7.6510   41.699   8.8072   70.196   5.4497   61.215   7.1937 8.981476 9.024910 
1 1 1   18   29    9 o   41.317   4.9674   20.921   3.1803   22.423   3.6290   15.947   6.6026   46.571   3.8962   36.063   9.1388 10.50764 9.934706 
1 1 1   18   29   10 o   28.077   4.9296   9.6778   2.5890   10.593   2.9564   6.6663   5.3624   31.775   4.6520   24.379   8.6927 7.396120 9.859216 
1 1 1   18   29   11 o   56.235   3.5171   36.098   3.4316   40.004   4.1161   27.195   6.2142   62.479   3.2940   49.990   6.2154 12.48937 7.034295 
1 1 1   18   29   12 o   30.160   4.6804   9.3037   2.5107   7.9533   2.9283   13.052   4.8785   26.803   5.6403   33.517   7.4708 -6.713472 9.360875 
1 1 1   18   29   13 o   14.957   4.4851   0.8703   2.1662   1.3126   2.5290  -0.3481   4.1977   14.365   5.7681   15.548   6.8698 -1.183928 8.970285 
1 1 1   18   29   14 o   41.547   4.4709   19.384   3.4902   20.049   4.4656   18.340   5.5950   43.320   5.1542   39.773   7.3070 3.547844 8.941891 
1 1 1   18   29   15 o   18.428   5.1410   2.1190   3.0706   5.3495   4.1917  -1.6224   4.5109   21.886   7.6973   14.971   6.8168 6.915163 10.28193 
1 1 1   18   29   16 o   44.979   3.6283   21.669   3.0618   21.729   3.7492   21.549   5.3050   45.600   4.1110   44.357   5.9799 1.242619 7.256664 
1 1 1   18   29   17 o   20.721   4.8896   4.1150   2.2057   2.9891   2.5996   7.0095   4.1681   17.126   6.0578   24.316   7.6771 -7.189928 9.779297 
1 1 1   18   29   18 o   18.125   4.7915   3.3299   2.2166   3.9930   2.4906   0.8036   4.8614   18.928   5.9266   17.321   7.5306 1.606955 9.583013 
1 1 1   18   29   19 o   30.325   4.4839   9.8616   2.4155   9.0720   2.8136   12.075   4.7103   29.090   4.8360   31.561   7.5521 -2.471062 8.967787 
1 1 1   18   29   20 o   25.422   6.1302   6.2405   2.4648   5.7779   2.5727   11.413   8.6033   22.459   5.7124   28.384   10.848 -5.924427 12.26042 
1 1 1   18   29   21 o   16.590   5.7648  -1.2227   1.7256  -1.4246   1.7503   5.7746   10.303   8.7462   4.0809   24.433   10.783 -15.68706 11.52969 
1 1 1   18   29   22 f   35.694   6.9534   18.611   4.1917   18.915   4.3968   15.578   13.885   41.492   5.2984   29.896   12.858 11.59612 13.90675 
1 1 1   18   29   23 o   21.164   4.7633   5.2202   2.0795   5.3230   2.3612   4.8647   4.3902   21.552   5.4673   20.777   7.8016 0.7748146 9.526640 
1 1 1   18   29   24 o   13.474   3.9575   1.2477   1.3242   1.4564   1.4043  -0.4269   3.9779   12.354   4.4441   14.593   6.5497 -2.238443 7.915035 
1 1 1   18   29   25 o   35.804   5.9938   17.597   4.2035   15.292   6.6953   19.098   5.4006   32.250   9.6423   39.357   7.1226 -7.106670 11.98768 
1 1 1   18   29   26 o   19.315   4.9370   2.6225   3.3017  -6.8822   5.2440   8.8649   4.2498   12.729   6.2190   25.901   7.6695 -13.17198 9.874070 
1 1 1   18   29   27 o   16.877   5.1388   1.6431   3.1455   2.4705   4.5574   0.8905   4.3469   17.716   7.4824   16.038   7.0458 1.677992 10.27762 
1 1 1   18   29   28 o   21.881   5.6286   6.2794   3.2893   3.9424   4.4969   8.9685   4.8238   18.754   7.6266   25.008   8.2801 -6.253855 11.25724 
1 1 1   18   29   29 o   26.396   6.1153   9.6481   3.5819   7.6180   4.4080   13.594   6.1455   23.331   7.9152   29.461   9.3240 -6.129848 12.23061 
1 1 1   18   29   30 o   36.928   5.0511   17.248   3.4454   16.653   4.2178   18.440   5.9729   37.724   5.5903   36.132   8.4145 1.592232 10.10227 
1 1 1   18   30    0 o   47.454   4.1950   23.627   5.7024   23.627   5.7024   23.627   5.7024   47.454   5.9327   47.454   5.9327 -0.000000 0.000000 
1 1 1   18   30    1 o   20.674   5.7605   3.7067   3.5063   4.0074   4.7789   3.3561   5.1603   20.845   8.0553   20.503   8.2368 0.3420315 11.52093 
1 1 1   18   30    2 o   48.895   4.3774   25.991   4.2077   26.255   5.5027   25.621   6.5294   49.571   5.5504   48.220   6.7704 1.350361 8.754728 
1 1 1   18   30    3 o   19.129   5.1672   3.3186   2.7518   3.4802   3.7617   3.1327   4.0360   19.221   7.2208   19.038   7.3932 0.1829700 10.33438 
1 1 1   18   30    4 o   52.335   3.7746   29.682   3.8411   32.209   5.0404   26.182   5.9321   55.477   4.5428   49.193   6.0294 6.284412 7.549224 
1 1 1   18   30    5 o   15.784   4.8612  -0.0779   2.8207   1.2721   4.5181  -0.9402   3.6108   17.584   7.4396   13.984   6.2591 3.600736 9.722333 
1 1 1   18   30    6 o   31.520   6.0493   12.001   3.8987   11.980   5.2514   12.026   5.8196   31.669   8.2207   31.371   8.8766 0.2977943 12.09850 
1 1 1   18   30    7 o   17.418   5.3103   0.7102   3.3614   1.1103   4.8814   0.3493   4.6357   17.935   7.6655   16.902   7.3512 1.032486 10.62069 
1 1 1   18   30    8 o   39.991   6.0195   19.318   4.7555   23.301   6.5346   14.835   6.9337   45.670   7.1542   34.313   9.6828 11.35645 12.03905 
1 1 1   18   30    9 o   19.676   5.2901   3.5283   3.0167   5.2773   3.7711   0.4201   5.0273   21.830   7.3211   17.522   7.6383 4.307468 10.58028 
1 1 1   18   30   10 o   41.092   4.9208   19.895   3.7134   22.565   4.7565   15.727   5.9423   46.039   5.1656   36.145   8.3768 9.893913 9.841512 
1 1 1   18   30   11 o   29.510   4.9224   10.387   2.6629   10.960   3.1003   8.7743   5.1998   32.162   4.8197   26.859   8.5844 5.303635 9.844841 
1 1 1   18   30   12 o   30.634   4.8850   11.187   2.7257   11.790   3.2062   9.6132   5.1767   33.326   4.8104   27.943   8.5037 5.382772 9.769955 
1 1 1   18   30   13 o   17.542   4.3098   2.5910   2.3695   5.7123   2.8185  -4.9337   4.3761   22.409   6.1185   12.675   6.0714 9.734591 8.619616 
1 1 1   18   30   14 o   37.498   4.5571   16.316   3.0156   17.214   3.6468   14.373   5.3628   40.403   4.5130   34.593   7.9185 5.809780 9.114247 
1 1 1   18   30   15 o   16.861   5.0296   1.3707   2.8951   1.4707   3.8962   1.2473   4.3262   16.673   6.9737   17.050   7.2495 -0.3772049 10.05925 
1 1 1   18   30   16 o   47.981   3.8040   25.294   3.5630   26.950   4.6805   23.012   5.4946   50.349   4.6481   45.614   6.0230 4.734467 7.607947 
1 1 1   18   30   17 o   57.757   3.2507   35.693   3.5743   36.113   4.4524   34.932   5.9945   58.807   3.7856   56.707   5.2855 2.099564 6.501379 
1 1 1   18   30   18 o   18.258   5.2206   3.1171   2.4203   3.9042   2.5188  -6.3598   8.7398   18.654   5.9759   17.862   8.5619 0.7918301 10.44116 
1 1 1   18   30   19 o   20.151   5.9002   2.8874   2.3699   2.5909   2.4669   6.4360   8.5351   16.106   5.8807   24.197   10.231 -8.090504 11.80035 
1 1 1   18   30   20 o   62.625   4.9701   44.682   3.9273   44.377   4.1907   46.885   11.255   65.449   3.2015   59.802   9.4106 5.646305 9.940273 
1 1 1   18   30   21 o   18.776   6.3300   0.7321   2.0745   0.6013   2.1004   5.9308   13.241   12.221   5.1166   25.331   11.580 -13.11003 12.66005 
1 1 1   18   30   22 o   43.460   3.8158   20.495   2.8947   20.040   3.3582   21.813   5.7103   43.580   3.8529   43.341   6.5877 0.2389107 7.631673 
1 1 1   18   30   23 o   37.444   3.9450   14.224   2.7363   10.503   3.2976   22.453   4.9033   30.160   5.6753   44.729   5.4811 -14.56966 7.889935 
1 1 1   18   30   24 o   22.446   4.4415   3.9305   1.7423   2.4436   1.9100   11.300   4.2522   15.054   5.2053   29.837   7.1982 -14.78285 8.883080 
1 1 1   18   30   25 o   24.714   5.6702   6.7208   3.7575   14.931   5.7452   0.5842   4.9671   32.923   8.6229   16.505   7.3654 16.41809 11.34037 
1 1 1   18   30   26 o   16.798   4.9380   2.0431   2.8319   0.0594   4.0572   3.9276   3.9546   14.845   6.6399   18.751   7.3108 -3.906029 9.876043 
1 1 1   18   30   27 o   18.142   5.3288   3.4306   3.1859   2.4831   5.0319   4.0644   4.1159   17.636   7.6644   18.648   7.4055 -1.011835 10.65759 
1 1 1   18   30   28 f   18.250   5.0216   3.1768   3.0411   6.7009   3.9746  -1.7997   4.7231   22.271   7.5161   14.229   6.6615 8.041362 10.04324 
1 1 1   18   30   29 o   13.990   4.6020  -1.2206   3.0609  -0.1990   3.8030  -3.0996   5.1578   13.975   6.3313   14.005   6.6803 -0.2913094E-01 9.203909 
1 1 1   18   31    0 o   59.667   4.3789   38.256   7.2476   38.256   7.2476   38.256   7.2476   59.667   6.1927   59.667   6.1927 -0.000000 0.000000 
1 1 1   18   31    1 o   29.896   5.5239   10.796   3.2205   11.411   3.8697   9.4126   5.8085   31.923   6.2848   27.869   9.0861 4.054289 11.04788 
1 1 1   18   31    2 o   41.596   5.2037   21.207   3.8831   24.920   4.8857   14.839   6.3987   48.514   5.0353   34.677   9.1083 13.83717 10.40749 
1 1 1   18   31    3 o   25.728   5.6654   8.1486   3.6255   1.9864   6.2903   11.214   4.4365   20.356   8.7011   31.101   7.2579 -10.74484 11.33076 
1 1 1   18   31    4 o   20.292   5.6729   3.3202   3.4192   1.8798   4.5684   5.1546   5.1556   18.209   7.5797   22.375   8.4426 -4.165586 11.34587 
1 1 1   18   31    5 o   22.692   5.5462   5.8602   3.1872   7.4508   3.9235   2.7737   5.4652   25.285   7.3322   20.099   8.3235 5.186838 11.09244 
1 1 1   18   31    6 o   35.450   5.2241   15.160   3.6593   20.296   5.0173   9.3221   5.3488   43.269   5.7977   27.630   8.6920 15.63927 10.44820 
1 1 1   18   31    7 o   19.712   5.4570   3.1595   3.3253   5.5873   4.4025  -0.0653   5.0740   22.359   7.8860   17.066   7.5449 5.293354 10.91394 
1 1 1   18   31    8 o   37.021   5.5676   16.925   3.8243   18.333   4.6600   14.021   6.6926   41.100   5.6691   32.941   9.5841 8.158932 11.13524 
1 1 1   18   31    9 o   32.595   6.2845   13.139   4.1496   14.541   6.5437   12.197   5.3667   33.692   9.3740   31.499   8.3730 2.193419 12.56898 
1 1 1   18   31   10 o   25.080   5.6501   7.4453   3.1440   7.2609   4.0208   7.7355   5.0436   24.796   7.4842   25.363   8.4667 -0.5676212 11.30030 
1 1 1   18   31   11 o   72.208   3.5074   56.471   4.8864   59.704   6.2762   51.496   7.7862   75.542   4.1541   68.873   5.6525 6.668579 7.014825 
1 1 1   18   31   12 o   23.045   5.1473   6.1345   2.5539   6.1762   3.0776   6.0424   4.5766   23.164   6.4233   22.926   8.0450 0.2377472 10.29469 
1 1 1   18   31   13 o   55.084   3.5033   32.165   3.6398   31.536   4.4535   33.429   6.3163   54.877   4.0577   55.291   5.7119 -0.4138870 7.006511 
1 1 1   18   31   14 f   14.964   4.4888   0.9663   2.2415   1.5869   2.6600  -0.5535   4.1626   14.845   5.9346   15.082   6.7364 -0.2370424 8.977612 
1 1 1   18   31   15 o   42.761   6.8781   23.860   3.6001   23.794   3.7664   24.562   12.251   47.623   3.9544   37.898   13.175 9.724361 13.75610 
1 1 1   18   31   16 o   24.525   6.1801   7.6323   3.6107   8.4205   3.9672   3.8283   8.7152   26.321   7.2908   22.729   9.9809 3.592234 12.36024 
1 1 1   18   31   17 o   46.748   6.2761   33.037   3.6679   34.842   3.9265   20.666   10.277   57.903   3.3906   35.593   12.086 22.31016 12.55211 
1 1 1   18   31   18 o   17.802   4.7802   3.2023   2.3650   4.0625   2.8441   1.2744   4.2578   18.949   6.3580   16.654   7.1400 2.295113 9.560477 
1 1 1   18   31   19 o   32.045   4.3839   11.215   2.4755   10.460   2.8934   13.278   4.7820   31.182   4.6394   32.907   7.4398 -1.724628 8.767813 
1 1 1   18   31   20 o   30.632   5.3675   15.839   3.2289   17.502   3.3614  -4.0109   11.613   40.579   4.1418   20.684   9.9039 19.89502 10.73504 
1 1 1   18   31   21 o   18.919   4.5135   4.3649   2.1918   5.6749   2.5030   0.0587   4.5382   22.059   5.6489   15.779   7.0410 6.279644 9.026900 
1 1 1   18   31   22 o   16.589   4.6374   2.5109   1.9547   2.4867   2.1766   2.6115   4.4430   15.394   5.5333   17.784   7.4434 -2.389928 9.274742 
1 1 1   18   31   23 f   41.598   3.9252   18.892   3.1481   16.663   3.8846   23.157   5.3735   38.645   5.0260   44.552   6.0306 -5.906834 7.850431 
1 1 1   18   31   24 o   16.229   4.3281   2.2656   1.4609   2.0191   1.5769   3.7594   3.8821   13.838   4.7341   18.620   7.2468 -4.782592 8.656131 
1 1 1   18   31   25 o   15.018   4.1569   1.0746   1.0391   0.7616   1.0783   5.1466   3.8897   9.8877   3.8253   20.147   7.3815 -10.25966 8.313761 
1 1 1   18   31   26 o   23.470   5.8678   7.9285   3.4425   7.4050   4.7065   8.5309   5.0481   22.839   8.1438   24.101   8.4500 -1.261787 11.73557 
1 1 1   18   31   27 o   22.395   5.9861   7.1374   3.6079   6.4292   6.5825   7.4416   4.3136   21.628   9.0567   23.161   7.8300 -1.533182 11.97218 
1 1 1   18   31   28 o   24.802   6.2165   9.5934   3.8304   9.7628   6.1391   9.4854   4.9014   24.435   9.2149   25.168   8.3465 -0.7336082 12.43291 
1 1 1   18   32    0 o   57.554   3.6268   35.038   5.8153   35.038   5.8153   35.038   5.8153   57.554   5.1291   57.554   5.1291 -0.000000 0.000000 
1 1 1   18   32    1 o   17.443   5.1724   1.5073   3.0925   2.8225   4.1276  -0.1757   4.6693   18.548   7.4002   16.338   7.2286 2.210058 10.34480 
1 1 1   18   32    2 o   24.106   6.4182   6.5429   4.2859   4.7242   6.4902   7.9493   5.7073   22.566   9.1670   25.646   8.9854 -3.079947 12.83637 
1 1 1   18   32    3 o   44.266   4.8880   21.866   4.0845   15.235   5.4371   30.456   6.1884   35.711   7.8267   52.820   5.8579 -17.10925 9.776077 
1 1 1   18   32    4 f   40.128   4.7058   18.231   3.6655   17.416   5.4030   18.926   4.9892   38.702   7.2484   41.554   6.0033 -2.852318 9.411634 
1 1 1   18   32    5 o   68.855   3.5175   51.327   4.6622   54.038   5.9609   47.056   7.4822   71.884   4.1462   65.825   5.6834 6.059143 7.035002 
1 1 1   18   32    6 o   21.302   4.8216   3.8282   3.1616   9.8191   4.0773  -5.2063   5.0070   28.935   7.0913   13.669   6.5350 15.26547 9.643239 
1 1 1   18   32    7 o   16.392   4.8792   1.0876   2.8117   2.7766   3.3988  -2.5744   5.0045   17.643   6.7984   15.140   7.0007 2.502810 9.758455 
1 1 1   18   32    8 o   64.784   3.6261   44.885   4.6912   42.950   6.4221   47.099   6.8692   63.340   5.0695   66.228   5.1860 -2.887657 7.252218 
1 1 1   18   32    9 o   20.917   6.0519   3.5268   4.0914   5.4388   5.7639   1.5849   5.8087   22.672   8.8289   19.162   8.2797 3.509861 12.10380 
1 1 1   18   32   10 o   27.473   5.6922   8.3514   3.2585   5.8636   4.0020   13.244   5.6124   22.447   7.5419   32.499   8.5278 -10.05153 11.38437 
1 1 1   18   32   11 o   57.560   6.7065   41.207   5.1370   40.997   5.5750   42.388   13.222   62.168   4.4838   52.952   12.641 9.216225 13.41308 
1 1 1   18   32   12 o   43.458   7.2586   25.420   5.0317   25.272   5.4960   26.185   12.509   47.861   5.7416   39.055   13.334 8.806778 14.51721 
1 1 1   18   32   13 f   37.830   6.9712   20.856   3.7281   21.163   3.8554   16.428   14.633   44.678   4.3146   30.983   13.258 13.69522 13.94242 
1 1 1   18   32   14 o   17.483   6.0790  -0.3731   2.5577  -0.2572   2.6002  -3.8390   14.220   12.288   5.4208   22.678   10.883 -10.39020 12.15802 
1 1 1   18   32   15 o   16.296   4.6590   2.0969   2.2758   2.5145   2.7381   1.1639   4.0931   16.247   6.1461   16.345   7.0037 -0.9785271E-01 9.318065 
1 1 1   18   32   16 f   21.493   4.6425   5.7966   2.4250   7.7454   2.9437   1.6808   4.2779   25.911   5.8227   17.075   7.2324 8.835505 9.285047 
1 1 1   18   32   17 o   35.813   4.7449   15.269   3.2801   18.035   4.5292   12.219   4.7566   40.281   5.6221   31.345   7.6453 8.935928 9.489895 
1 1 1   18   32   18 o   21.150   4.9360   4.2682   2.3168   2.5033   2.7460   8.6282   4.3161   16.172   6.1441   26.128   7.7271 -9.955610 9.872061 
1 1 1   18   32   19 o   18.402   4.7586   2.5031   2.1611   0.8580   2.5290   6.9570   4.1610   13.370   5.6068   23.434   7.6903 -10.06359 9.517188 
1 1 1   18   32   20 o   25.154   6.0184   8.6617   2.8840   9.0450   2.9471  -0.0000   14.009   28.000   5.4574   22.308   10.729 5.691950 12.03689 
1 1 1   18   32   21 o   15.900   4.5968   0.9948   1.8635   0.0719   2.0577   5.2024   4.3939   11.228   4.8908   20.572   7.7847 -9.343506 9.193562 
1 1 1   18   32   22 o   16.993   4.7603   2.5820   2.0706   2.3430   2.3303   3.4781   4.5126   15.267   5.6936   18.718   7.6305 -3.450691 9.520563 
1 1 1   18   32   23 o   13.484   3.9939   1.0589   1.8097   2.1655   1.9904  -4.2188   4.3469   14.501   5.2834   12.466   5.9908 2.034458 7.987741 
1 1 1   18   32   24 o   17.305   4.5450   3.5032   2.0469   3.9772   2.3765   2.1411   4.0287   18.154   5.8036   16.455   6.9963 1.698906 9.090094 
1 1 1   18   32   25 o   17.562   5.4637   2.1767   3.6988  -4.6332   8.1965   3.9181   4.1448   16.611   8.0360   18.512   7.4048 -1.900377 10.92738 
1 1 1   18   32   26 o   29.701   5.9139   12.731   3.6693   11.842   5.1651   13.637   5.2138   28.454   8.4612   30.948   8.2648 -2.493773 11.82787 
1 1 1   18   32   27 o   20.995   5.5251   6.2024   3.1070   5.2868   4.2088   7.2988   4.6060   19.755   7.5769   22.234   8.0435 -2.478720 11.05020 
1 1 1   18   33    0 o   71.835   3.1142   53.571   6.2782   53.571   6.2782   53.571   6.2782   71.835   4.4041   71.835   4.4041 -0.000000 0.000000 
1 1 1   18   33    1 o   32.789   4.9364   12.478   3.1327   13.885   4.6262   11.286   4.2573   34.563   6.9368   31.015   7.0252 3.547796 9.872801 
1 1 1   18   33    2 o   37.699   5.1000   16.216   3.7272   22.843   5.6380   11.072   4.9675   45.373   6.2129   30.026   8.0894 15.34718 10.19995 
1 1 1   18   33    3 o   18.031   5.1030   2.2960   2.9305   4.3993   3.9852  -0.1804   4.3242   20.346   7.4699   15.716   6.9545 4.630456 10.20607 
1 1 1   18   33    4 o   52.573   3.7538   29.638   3.8739   28.559   4.9895   31.276   6.1470   51.725   4.8230   53.421   5.7534 -1.695526 7.507541 
1 1 1   18   33    5 o   28.234   5.0739   10.057   3.3179   14.455   4.3009   3.5944   5.2142   36.183   5.9432   20.284   8.2254 15.89956 10.14785 
1 1 1   18   33    6 o   37.568   6.8612   19.314   4.2923   19.675   4.6140   16.996   11.700   42.517   5.4261   32.619   12.604 9.897678 13.72248 
1 1 1   18   33    7 o   28.556   6.3825   4.1038   3.7950  -0.1987   4.1783   24.377   9.0699   15.387   6.8191   41.724   10.791 -26.33695 12.76504 
1 1 1   18   33    8 o   21.455   6.3912   4.1382   4.0476   5.0807   4.3564  -1.8121   10.946   21.309   7.8113   21.602   10.118 -0.2931175 12.78240 
1 1 1   18   33    9 o   66.935   8.1455   54.333   10.904   54.333   10.904  ?   ?    66.935   8.1455  ?   ?       ?      ? 
1 1 1   18   33   10 o   36.517   7.8455   20.078   5.7347   20.211   6.2460   19.364   14.473   40.542   7.9875   32.492   13.506 8.050480 15.69101 
1 1 1   18   33   11 o   45.613   7.1027   31.753   4.8948   33.149   5.2907   23.454   12.897   55.486   4.7675   35.740   13.381 19.74627 14.20538 
1 1 1   18   33   12 f   53.037   4.2359   31.631   4.3929   31.695   5.6798   31.536   6.9299   53.756   5.2829   52.318   6.6229 1.438412 8.471809 
1 1 1   18   33   13 o   19.991   5.5162   4.1492   3.1914   3.8080   4.5097   4.4916   4.5171   19.592   7.7606   20.390   7.8414 -0.7983341 11.03247 
1 1 1   18   33   14 o   18.404   5.0475   3.1696   2.5517   2.6133   3.1479   4.2358   4.3576   16.826   6.5304   19.982   7.6982 -3.156214 10.09495 
1 1 1   18   33   15 o   33.327   4.9958   13.209   3.1992   11.938   4.2026   14.960   4.9334   31.561   6.8501   35.093   7.2737 -3.531757 9.991531 
1 1 1   18   33   16 o   20.745   5.1646   4.9762   2.8450   7.1103   3.7903   2.2219   4.3059   23.951   7.2739   17.540   7.3336 6.410669 10.32912 
1 1 1   18   33   17 o   22.622   5.2269   5.9277   2.8107   3.5019   3.6790   9.3289   4.3563   18.323   7.0704   26.921   7.7001 -8.598112 10.45380 
1 1 1   18   33   18 o   20.318   5.6157   4.7678   3.4330   2.1340   5.6313   6.3257   4.3309   18.433   8.0593   22.202   7.8225 -3.768791 11.23138 
1 1 1   18   33   19 o   19.420   5.9860   3.4183   2.8016   3.7048   2.8655  -2.7891   13.337   17.941   6.3587   20.899   10.144 -2.958847 11.97199 
1 1 1   18   33   20 o   16.093   4.5962   2.2686   2.2748   3.1948   2.6309  -0.4754   4.5282   17.009   6.0864   15.177   6.8890 1.831951 9.192498 
1 1 1   18   33   21 f   31.652   4.9820   12.987   2.7996   13.506   3.2479   11.487   5.5227   35.033   4.6355   28.271   8.8200 6.762287 9.963937 
1 1 1   18   33   22 o   32.202   4.0972   11.296   2.6387   11.296   2.6387  ?   ?    32.202   4.0972  ?   ?       ?      ? 
1 1 1   18   33   23 o   28.847   5.0894   11.904   3.0175   13.600   3.6160   8.0131   5.4760   34.417   5.2532   23.276   8.7184 11.14105 10.17879 
1 1 1   18   33   24 f   26.258   5.8374   9.7957   3.4176   11.536   5.1161   8.3935   4.5927   28.212   8.4276   24.305   8.0793 3.906761 11.67473 
1 1 1   18   33   25 o   19.438   4.4882   2.1352   3.0296  -8.5617   4.5623   10.573   4.0520   10.810   5.3776   28.066   7.1873 -17.25592 8.976377 
1 1 1   18   34    0 o   24.801   8.4797   10.979   6.8732   10.979   6.8732   10.979   6.8732   24.801   11.992   24.801   11.992 -0.000000 0.000000 
1 1 1   18   34    1 o   68.950   5.8462   57.860   7.4254   57.403   13.032   58.079   9.0356   66.131   9.8531   71.769   6.2949 -5.638397 11.69231 
1 1 1   18   34    2 f   24.984   6.6967   7.8030   4.6022   8.2534   6.1992   7.2501   6.8693   25.459   9.3195   24.509   9.6191 0.9507599 13.39331 
1 1 1   18   34    3 o   21.897   6.7852   3.0874   5.7637   5.5715   6.9611  -2.3285   10.278   23.022   9.4464   20.772   9.7429 2.249769 13.57045 
1 1 1   18   34    4 o   21.734   6.7823   2.9526   5.6737   4.8175   6.7010  -1.7696   10.663   22.217   9.2097   21.250   9.9590 0.9675655 13.56467 
1 1 1   18   34    5 o   25.170   6.6934   7.9402   4.6878   10.277   6.5625   5.5052   6.6986   27.576   9.6377   22.764   9.2911 4.812422 13.38687 
1 1 1   18   34    6 o   47.346   5.3685   28.700   4.4836   20.195   7.2872   33.881   5.6875   38.874   9.4512   55.818   5.0946 -16.94490 10.73692 
1 1 1   18   34    7 o   20.951   4.9762   2.6335   3.4596  -7.5909   5.2206   10.639   4.6196   12.725   6.2141   29.177   7.7740 -16.45196 9.952428 
1 1 1   18   34    8 o   49.993   5.0733   29.831   4.7993   36.810   6.7907   22.867   6.7837   57.271   5.9286   42.716   8.2343 14.55471 10.14656 
1 1 1   18   34    9 f   35.016   6.9193   15.436   5.2748   27.353   8.6897   8.4835   6.6376   44.635   9.9860   25.397   9.5805 19.23814 13.83856 
1 1 1   18   34   10 o   39.640   8.2955   0.0000   0.0000  ?   ?    19.874   6.3642  ?   ?    39.640   8.2955      ?      ? 
1 1 1   18   34   11 f   58.278   7.8992   45.790   6.7645   52.915   16.172   44.279   7.4473   53.792   14.642   62.764   5.9328 -8.972137 15.79849 
1 1 1   18   34   12 o   45.643   7.8308   33.569   6.4522   27.964   15.095   34.822   7.1371   36.291   14.254   54.995   6.4889 -18.70410 15.66167 
1 1 1   18   34   13 o   29.852   6.8170   12.879   4.6591   11.288   7.9804   13.701   5.7386   27.635   10.481   32.068   8.7193 -4.433203 13.63396 
1 1 1   18   34   14 o   58.452   5.1083   39.660   5.8548   51.894   9.3239   31.695   7.5229   65.810   7.0840   51.094   7.3618 14.71516 10.21660 
1 1 1   18   34   15 o   50.952   3.9027   29.038   3.4473   28.837   4.0064   29.613   6.7655   52.105   3.8446   49.799   6.7928 2.305279 7.805331 
1 1 1   18   34   16 o   22.148   4.4914   6.7216   2.7098   10.008   3.1737  -2.1198   5.2055   29.305   5.6153   14.991   7.0114 14.31354 8.982811 
1 1 1   18   34   17 o   14.475   4.4836   0.6948   2.1425   0.6204   2.4396   0.9456   4.4797   12.762   5.4358   16.188   7.1317 -3.425480 8.967112 
1 1 1   18   34   18 o   36.182   5.8923   15.091   4.2639   15.091   4.2639  ?   ?    36.182   5.8923  ?   ?       ?      ? 
1 1 1   18   34   19 o   24.843   4.7143   8.6231   2.5511   10.124   2.9416   4.0689   5.1239   30.166   4.8756   19.519   8.0700 10.64721 9.428507 
1 1 1   18   34   20 o   16.089   4.7475   2.0510   2.3652   1.6496   2.8249   2.9922   4.3253   14.569   6.0044   17.608   7.3553 -3.039063 9.494926 
1 1 1   18   34   21 o   18.233   4.7607   3.9656   2.1515   4.1994   2.4525   3.1846   4.4824   18.582   5.8910   17.883   7.4801 0.6989059 9.521332 
1 1 1   18   34   22 o   16.604   4.6595   2.0678   1.9325   1.2508   2.1659   5.2567   4.2789   13.019   5.2934   20.188   7.6696 -7.168956 9.318964 
1 1 1   18   34   23 o   26.935   5.2798   9.9703   2.8826   10.083   3.5506   9.7530   4.9375   28.240   6.4286   25.630   8.3771 2.609972 10.55954 
1 1 1   18   35    0 o   27.363   7.9627   12.120   6.0693   12.120   6.0693   12.120   6.0693   27.363   11.261   27.363   11.261 -0.000000 0.000000 
1 1 1   18   35    1 o   49.969   5.2542   30.429   4.7457   31.926   5.9010   27.686   7.9848   53.728   5.4916   46.211   8.9592 7.516174 10.50831 
1 1 1   18   35    2 o   58.596   4.5316   37.541   5.1494   32.421   6.3999   46.940   8.6716   53.685   5.9606   63.507   6.8273 -9.821407 9.063143 
1 1 1   18   35    3 o   17.968   5.2237   1.1112   3.2431  -2.6269   4.3344   5.8657   4.8883   13.695   6.4023   22.242   8.2558 -8.546494 10.44740 
1 1 1   18   35    4 o   32.383   5.6746   13.671   3.7391   16.456   5.0063   10.157   5.6232   37.145   6.9953   27.620   8.9370 9.524794 11.34923 
1 1 1   18   35    5 o   62.840   3.8593   43.110   4.8192   37.454   6.4528   50.244   7.2468   58.132   5.5501   67.549   5.3641 -9.416439 7.718661 
1 1 1   18   35    6 o   54.639   4.2886   33.781   4.6549   34.364   6.2860   33.073   6.9265   55.571   5.6558   53.708   6.4483 1.863270 8.577228 
1 1 1   18   35    7 o   24.297   5.8472   7.5168   3.4305   8.3960   4.5648   6.3758   5.1999   25.695   8.0191   22.899   8.5119 2.796379 11.69438 
1 1 1   18   35    8 o   37.761   5.4246   17.620   3.9086   17.619   5.1143   17.620   6.0605   38.457   6.8997   37.065   8.3724 1.391541 10.84911 
1 1 1   18   35    9 o   14.732   4.7240  -1.7919   3.0333  -4.2893   3.9803   1.6678   4.6848   12.023   5.7667   17.442   7.4839 -5.418860 9.447988 
1 1 1   18   35   10 o   44.840   6.2428   28.261   5.1643   20.013   8.5626   32.977   6.4745   35.902   10.939   53.779   6.0196 -17.87717 12.48568 
1 1 1   18   35   11 o   15.527   4.9790  -0.5708   3.3400   0.6098   4.2877  -2.3929   5.3266   15.874   6.9855   15.180   7.0968 0.6935511 9.958041 
1 1 1   18   35   12 o   26.910   6.0712   9.6752   3.5486   9.0154   4.3435   11.000   6.1539   26.288   7.7443   27.533   9.3523 -1.244299 12.14248 
1 1 1   18   35   13 o   68.748   4.1205   55.305   4.9500   56.720   5.8417   51.703   9.3219   72.726   4.0162   64.770   7.1961 7.955605 8.241004 
1 1 1   18   35   14 o   34.144   4.7296   14.430   3.1311   16.490   4.2618   12.014   4.6153   37.953   5.6146   30.336   7.6127 7.616184 9.459200 
1 1 1   18   35   15 o   17.768   5.0719   3.0331   2.8011   3.6580   3.7237   2.2184   4.2513   18.373   7.1084   17.162   7.2366 1.210901 10.14387 
1 1 1   18   35   16 o   64.536   3.3088   47.222   3.9084   50.293   4.7890   41.098   6.7632   69.086   3.4660   59.986   5.6374 9.100037 6.617608 
1 1 1   18   35   17 o   22.795   4.8563   6.9692   2.4484   7.8737   2.9526   4.9781   4.3807   25.545   5.8947   20.045   7.7194 5.500921 9.712655 
1 1 1   18   35   18 o   22.609   6.3886   6.1900   2.9294   6.0709   2.9978   8.7115   13.793   21.886   6.4294   23.332   11.042 -1.445770 12.77714 
1 1 1   18   35   19 o   21.992   5.3573   6.3144   2.7937   5.3453   3.5397   7.9154   4.5497   20.331   7.0807   23.653   8.0414 -3.321743 10.71453 
1 1 1   18   35   20 o   15.390   4.4807  -0.0875   2.0259  -1.8639   2.3067   5.9048   4.2366   9.7380   4.5774   21.041   7.7041 -11.30315 8.961400 
1 1 1   18   35   21 o   30.591   4.7057   12.500   2.4545   13.090   2.8012   10.548   5.0942   34.616   4.0461   26.567   8.4973 8.048622 9.411450 
1 1 1   18   36    0 o   10.427   5.0429  -1.3920   4.4425  -1.3920   4.4425  -1.3920   4.4425   10.427   7.1317   10.427   7.1317 -0.000000 0.000000 
1 1 1   18   36    1 o   17.435   5.0867   2.2512   2.7495   1.7154   3.3900   3.2812   4.7003   15.865   6.5619   19.005   7.7741 -3.139974 10.17330 
1 1 1   18   36    2 o   40.031   4.7119   18.968   3.6402   16.238   5.1838   21.624   5.1128   36.322   7.3926   43.740   5.8445 -7.418484 9.423846 
1 1 1   18   36    3 o   27.276   5.3801   9.8418   3.4603   14.293   4.6047   4.0667   5.2447   34.387   6.9387   20.165   8.2242 14.22164 10.76025 
1 1 1   18   36    4 o   85.783   3.0745   79.090   5.2676   83.059   7.4223   75.062   7.4770   88.136   4.2107   83.429   4.4811 4.707222 6.148983 
1 1 1   18   36    5 o   58.969   3.4584   38.083   4.0770   36.731   5.7445   39.455   5.7873   57.835   4.9662   60.103   4.8145 -2.267582 6.916882 
1 1 1   18   36    6 o   15.663   4.9562   0.0088   3.1855   0.1265   4.2747  -0.1383   4.7772   15.424   6.8595   15.901   7.1555 -0.4770489 9.912335 
1 1 1   18   36    7 o   30.356   5.6270   11.243   3.4836   7.6184   4.4060   17.287   5.6896   24.158   7.9134   36.554   8.0020 -12.39630 11.25406 
1 1 1   18   36    8 o   13.685   4.4713  -2.1376   2.8857  -4.0865   3.8596   0.3332   4.3457   11.778   5.6562   15.593   6.9266 -3.814983 8.942595 
1 1 1   18   36    9 o   31.916   5.5249   13.339   3.4797   13.277   4.6256   13.419   5.2813   32.331   7.3223   31.501   8.2754 0.8301411 11.04982 
1 1 1   18   36   10 o   43.474   6.1124   25.961   4.9969   23.536   8.1534   27.419   6.3237   39.168   10.279   47.779   6.6177 -8.611103 12.22485 
1 1 1   18   36   11 o   16.523   5.2305   0.3093   3.6609  -3.9757   6.2708   2.5249   4.5091   15.375   7.3417   17.670   7.4520 -2.295014 10.46098 
1 1 1   18   36   12 o   24.902   5.7270   8.3275   3.2894   7.3974   4.6711   9.2426   4.6330   23.569   8.1412   26.235   8.0571 -2.665857 11.45404 
1 1 1   18   36   13 f   22.267   5.0471   6.0321   3.0860   10.389   4.0784   0.1959   4.7200   28.630   7.1391   15.904   7.1364 12.72578 10.09429 
1 1 1   18   36   14 o   25.213   5.1550   8.5887   2.9565   11.355   3.9750   5.1632   4.4230   30.092   6.7691   20.334   7.7765 9.757391 10.30993 
1 1 1   18   36   15 o   22.011   4.8959   5.9429   2.9621   10.848   4.0270   0.1605   4.3722   28.905   7.0248   15.116   6.8214 13.78897 9.791851 
1 1 1   18   36   16 o   23.210   5.4197   7.1807   2.9054   5.7495   3.7821   9.2410   4.5381   20.865   7.3142   25.555   7.9997 -4.689459 10.83942 
1 1 1   18   36   17 o   23.620   6.7636   5.8190   2.7844   5.3030   2.8482   16.964   13.238   20.563   6.3176   26.677   11.961 -6.113684 13.52730 
1 1 1   18   36   18 o   29.693   4.9923   11.120   2.7642   10.461   3.3319   12.574   4.9507   29.429   5.8688   29.957   8.0778 -0.5279751 9.984653 
1 1 1   18   36   19 o   18.249   4.6493   4.2461   2.2694   5.2566   2.6342   1.3368   4.4696   20.490   6.0293   16.009   7.0789 4.480844 9.298612 
1 1 1   18   37    0 o   8.3121   4.1717  -3.3742   3.7973  -3.3742   3.7973  -3.3742   3.7973   8.3121   5.8996   8.3121   5.8996 -0.000000 0.000000 
1 1 1   18   37    1 f   18.481   4.0474  -1.0157   2.4946  -8.8660   3.2541   10.172   3.8848   8.4649   4.2595   28.497   6.8835 -20.03224 8.094770 
1 1 1   18   37    2 o   14.622   4.7386  -1.7142   3.2815   1.2860   4.4317  -5.3557   4.8825   16.419   7.1644   12.826   6.2041 3.593684 9.477291 
1 1 1   18   37    3 o   14.003   4.4933  -0.5973   2.6802  -0.3601   4.1950  -0.7609   3.4840   14.731   6.6628   13.276   6.0305 1.454973 8.986641 
1 1 1   18   37    4 o   20.734   5.5309   5.2389   3.1857   6.6770   4.5136   3.8114   4.4970   22.500   7.9799   18.968   7.6605 3.531981 11.06173 
1 1 1   18   37    5 o   46.229   4.9346   26.249   4.3153   26.640   5.5623   25.658   6.8391   48.071   5.7855   44.388   7.9955 3.683491 9.869146 
1 1 1   18   37    6 o   15.126   4.6043   1.0547   2.5041   0.9497   3.3296   1.1914   3.7992   14.672   6.3029   15.580   6.7137 -0.9079351 9.208694 
1 1 1   18   37    7 o   30.230   5.8025   12.040   3.6413   9.1733   4.8413   15.775   5.5252   25.947   8.2822   34.514   8.1290 -8.567484 11.60499 
1 1 1   18   37    8 o   37.670   5.0217   17.312   3.6943   14.889   4.9834   20.267   5.5044   34.191   7.4926   41.150   6.6882 -6.959175 10.04341 
1 1 1   18   37    9 o   21.173   5.4070   4.3363   3.3032  -0.2053   4.4021   10.189   4.9972   15.168   6.8448   27.177   8.3721 -12.00902 10.81407 
1 1 1   18   37   10 o   19.825   5.6144   4.4240   3.3243   3.5254   4.2919   5.7713   5.2556   18.402   7.4625   21.249   8.3903 -2.846355 11.22876 
1 1 1   18   37   11 o   59.852   4.2976   42.617   5.0710   42.775   7.8013   42.502   6.6731   59.085   6.6018   60.619   5.5041 -1.534561 8.595282 
1 1 1   18   37   12 o   16.000   5.0932   0.5121   3.4447   1.5165   5.0151  -0.3850   4.7398   16.843   7.4666   15.158   6.9290 1.684485 10.18635 
1 1 1   18   37   13 o   20.800   5.4414   5.5905   3.1810   8.0573   4.3766   2.8282   4.6313   23.970   7.8870   17.631   7.4988 6.339493 10.88284 
1 1 1   18   37   14 o   35.869   5.3655   16.935   3.7269   14.840   5.0452   19.450   5.5293   33.172   7.7389   38.566   7.4338 -5.394150 10.73091 
1 1 1   18   37   15 o   43.529   3.9921   22.453   3.3974   25.728   4.6557   18.721   4.9688   47.785   4.8715   39.274   6.3258 8.510773 7.984181 
1 1 1   18   37   16 o   33.914   5.9256   16.800   3.7252   17.021   4.2513   16.068   7.7303   38.078   5.5824   29.750   10.454 8.327341 11.85124 
1 1 1   18   37   17 o   17.712   4.9073   3.3018   2.8181  -0.3745   4.3147   6.0367   3.7216   14.413   6.5979   21.011   7.2659 -6.597635 9.814569 
1 1 1   18   38    0 o   56.392   3.4981   34.305   5.4978   34.305   5.4978   34.305   5.4978   56.392   4.9470   56.392   4.9470 -0.000000 0.000000 
1 1 1   18   38    1 o   17.894   4.8632   2.8749   2.5193   5.8816   3.9575   0.8263   3.2667   21.404   7.4839   14.385   6.2123 7.018504 9.726368 
1 1 1   18   38    2 o   19.901   5.6387   4.6066   3.4173   4.0665   5.0626   5.0587   4.6317   19.463   8.0326   20.340   7.9157 -0.8765144 11.27748 
1 1 1   18   38    3 o   16.698   5.0497   1.5033   3.0086   3.9252   4.6363  -0.2584   3.9541   19.023   7.7412   14.372   6.4863 4.650928 10.09945 
1 1 1   18   38    4 o   22.597   5.8525   6.8378   3.3713   6.1116   4.2477   8.0738   5.5418   21.533   7.7308   23.660   8.7888 -2.127386 11.70501 
1 1 1   18   38    5 o   17.211   5.2290   2.2795   3.2410   2.0288   4.7224   2.5027   4.4561   17.113   7.4309   17.310   7.3587 -0.1961040 10.45800 
1 1 1   18   38    6 o   20.596   5.8752   5.4290   3.9955   7.5250   4.7686   0.4909   7.3196   23.056   8.1997   18.135   8.4164 4.921507 11.75033 
1 1 1   18   38    7 o   17.420   5.2117   2.6141   3.1613   1.3200   4.4073   3.9854   4.5369   16.090   7.0815   18.750   7.6485 -2.659880 10.42335 
1 1 1   18   38    8 o   77.114   3.7109   68.481   5.6003   69.481   7.2881   67.040   8.7511   78.933   4.6166   75.295   5.8112 3.638458 7.421821 
1 1 1   18   38    9 o   25.679   5.8374   9.3297   3.5166   6.4692   4.7869   12.683   5.1831   21.638   8.1422   29.719   8.3669 -8.080812 11.67478 
1 1 1   18   38   10 o   17.748   5.2400   2.5831   3.1370   0.4879   4.1400   5.4079   4.8071   15.080   6.7273   20.415   8.0359 -5.334384 10.48006 
1 1 1   18   38   11 o   19.058   6.0560   2.9115   4.4613   1.1898   9.3415   3.4202   5.0778   19.600   9.2127   18.517   7.8631 1.083380 12.11206 
1 1 1   18   38   12 o   49.505   3.9279   28.794   3.8431   31.581   5.2824   25.661   5.6014   52.732   5.0088   46.278   6.0519 6.453758 7.855776 
1 1 1   18   38   13 o   15.731   4.8362   1.5180   2.7899   1.3168   3.6070   1.8177   4.4014   15.070   6.5182   16.392   7.1463 -1.322339 9.672496 
1 1 1   18   38   14 o   14.374   4.5871  -0.6278   2.8559  -3.1874   3.8230   2.6044   4.2960   11.871   5.6837   16.876   7.2014 -5.005239 9.174125 
1 1 1   18   39    0 o   16.050   6.2799   4.7168   4.1085   4.7168   4.1085   4.7168   4.1085   16.050   8.8811   16.050   8.8811 -0.000000 0.000000 
1 1 1   18   39    1 o   72.473   3.2040   58.344   4.5907   68.909   6.5886   48.375   6.3999   79.443   4.1467   65.502   4.8853 13.94081 6.407909 
1 1 1   18   39    2 o   15.721   4.8594   1.2072   2.9200   0.2996   4.1579   2.0904   4.1017   14.946   6.7025   16.496   7.0379 -1.550051 9.718780 
1 1 1   18   39    3 o   26.545   4.8802   9.0709   2.7080   6.2051   3.7047   12.359   3.9681   21.644   7.2564   31.446   6.5276 -9.801489 9.760378 
1 1 1   18   39    4 o   41.303   5.3531   22.790   4.2112   16.664   6.0722   28.467   5.8452   33.692   8.8837   48.914   5.9750 -15.22189 10.70615 
1 1 1   18   39    5 o   19.388   5.9858   3.5841   4.5752   6.1273   4.9334 -12.0459   12.230   21.246   8.1898   17.530   8.7318 3.716536 11.97155 
1 1 1   18   39    6 o   18.235   5.3213   3.4541   3.1911   4.6747   4.3733   2.0643   4.6667   19.477   7.6653   16.993   7.3829 2.483894 10.64256 
1 1 1   18   39    7 o   24.858   5.5859   8.3364   3.0850   6.6652   3.9549   10.934   4.9305   22.172   7.4974   27.544   8.2824 -5.371712 11.17179 
1 1 1   18   39    8 o   13.680   4.5470  -2.3768   3.2596  -0.5130   4.2230  -5.1238   5.1268   14.341   6.5491   13.019   6.3097 1.321275 9.094083 
1 1 1   18   39    9 o   13.880   4.5573  -1.2670   2.9376  -1.9242   3.7046  -0.1537   4.8216   12.496   5.8587   15.265   6.9823 -2.769666 9.114681 
1 1 1   18   39   10 o   21.940   5.4167   6.7476   2.9226   5.8988   3.9399   7.7862   4.3581   20.714   7.4446   23.166   7.8703 -2.451607 10.83343 
1 1 1   18   40    0 o   28.289   6.7732   12.095   4.8397   12.095   4.8397   12.095   4.8397   28.289   9.5788   28.289   9.5788 -0.000000 0.000000 
1 1 1   18   40    1 o   21.968   5.5859   7.3323   3.8494   10.557   4.4530  -2.2019   7.6572   27.221   7.7849   16.715   8.0128 10.50564 11.17177 
1 1 1   18   40    2 o   19.686   5.4703   5.1884   3.5611   7.4936   4.0744  -2.2700   7.3289   22.960   7.6098   16.412   7.8605 6.548265 10.94058 
1 1 1   18   40    3 o   17.363   5.4477   2.3835   3.4771   2.3478   4.0435   2.4848   6.8117   16.383   6.9886   18.343   8.3587 -1.959801 10.89538 
1 1 1   19    0    0 o  148.884   2.9629  222.492   12.455  222.492   12.455  222.492   12.455  148.884   4.1902  148.884   4.1902 -0.000000 0.000000 
1 1 1   19    0    1 o   80.241   1.9539   64.691   4.4229   64.691   4.4229   64.691   4.4229   80.241   2.7632   80.241   2.7632 -0.000000 0.000000 
1 1 1   19    0    2 o   57.149   2.0420   32.952   3.2828   32.952   3.2828   32.952   3.2828   57.149   2.8878   57.149   2.8878 -0.000000 0.000000 
1 1 1   19    0    3 o   41.317   2.4663   17.466   2.8426   17.466   2.8426   17.466   2.8426   41.317   3.4878   41.317   3.4878 -0.000000 0.000000 
1 1 1   19    0    4 o   38.121   2.4712   14.925   2.6225   14.925   2.6225   14.925   2.6225   38.121   3.4948   38.121   3.4948 -0.000000 0.000000 
1 1 1   19    0    5 o   44.972   2.2895   20.573   2.8819   20.573   2.8819   20.573   2.8819   44.972   3.2378   44.972   3.2378 -0.000000 0.000000 
1 1 1   19    0    6 o   39.803   2.5093   16.253   2.7824   16.253   2.7824   16.253   2.7824   39.803   3.5486   39.803   3.5486 -0.000000 0.000000 
1 1 1   19    0    7 o  181.563   3.2324  331.571   16.576  331.571   16.576  331.571   16.576  181.563   4.5713  181.563   4.5713 -0.000000 0.000000 
1 1 1   19    0    8 o   22.368   5.8920   6.7829   3.4557   6.7829   3.4557   6.7829   3.4557   22.368   8.3326   22.368   8.3326 -0.000000 0.000000 
1 1 1   19    0    9 o  103.671   2.7361  108.248   7.9986  108.248   7.9986  108.248   7.9986  103.671   3.8694  103.671   3.8694 -0.000000 0.000000 
1 1 1   19    0   10 f   36.409   3.4443   14.019   3.4475   14.019   3.4475   14.019   3.4475   36.409   4.8709   36.409   4.8709 -0.000000 0.000000 
1 1 1   19    0   11 o  108.061   2.8129  117.665   8.5721  117.665   8.5721  117.665   8.5721  108.061   3.9781  108.061   3.9781 -0.000000 0.000000 
1 1 1   19    0   13 o   64.355   2.8414   42.074   5.1304   42.074   5.1304   42.074   5.1304   64.355   4.0184   64.355   4.0184 -0.000000 0.000000 
1 1 1   19    0   14 o   8.7961   4.0983  -0.2649   2.5029  -0.2649   2.5029  -0.2649   2.5029   8.7961   5.7959   8.7961   5.7959 -0.000000 0.000000 
1 1 1   19    0   15 o  149.540   2.9916  225.340   12.631  225.340   12.631  225.340   12.631  149.540   4.2308  149.540   4.2308 -0.000000 0.000000 
1 1 1   19    0   16 o   26.020   3.6960   7.5676   2.4146   7.5676   2.4146   7.5676   2.4146   26.020   5.2269   26.020   5.2269 -0.000000 0.000000 
1 1 1   19    0   17 f   6.0835   3.0314  -1.8509   1.9146  -1.8509   1.9146  -1.8509   1.9146   6.0835   4.2871   6.0835   4.2871 -0.000000 0.000000 
1 1 1   19    0   18 o   48.784   2.4510   24.259   3.3476   24.259   3.3476   24.259   3.3476   48.784   3.4662   48.784   3.4662 -0.000000 0.000000 
1 1 1   19    0   19 o   32.585   2.8009   11.141   2.5182   11.141   2.5182   11.141   2.5182   32.585   3.9611   32.585   3.9611 -0.000000 0.000000 
1 1 1   19    0   20 o   18.453   4.3911   4.4324   2.0422   4.4324   2.0422   4.4324   2.0422   18.453   6.2099   18.453   6.2099 -0.000000 0.000000 
1 1 1   19    0   21 o   61.486   2.2876   38.287   3.9550   38.287   3.9550   38.287   3.9550   61.486   3.2351   61.486   3.2351 -0.000000 0.000000 
1 1 1   19    0   22 o   8.7414   3.8552   0.5850   1.8846   0.5850   1.8846   0.5850   1.8846   8.7414   5.4520   8.7414   5.4520 -0.000000 0.000000 
1 1 1   19    0   23 o   51.207   2.8075   26.884   4.0180   26.884   4.0180   26.884   4.0180   51.207   3.9704   51.207   3.9704 -0.000000 0.000000 
1 1 1   19    0   24 o  136.405   2.4042  187.560   9.2630  187.560   9.2630  187.560   9.2630  136.405   3.4001  136.405   3.4001 -0.000000 0.000000 
1 1 1   19    0   25 o  118.526   2.9519  142.487   9.8693  142.487   9.8693  142.487   9.8693  118.526   4.1747  118.526   4.1747 -0.000000 0.000000 
1 1 1   19    0   26 o   7.3283   3.3891  -0.0610   1.6730  -0.0610   1.6730  -0.0610   1.6730   7.3283   4.7929   7.3283   4.7929 -0.000000 0.000000 
1 1 1   19    0   27 o   59.945   2.9837   36.910   5.0083   36.910   5.0083   36.910   5.0083   59.945   4.2196   59.945   4.2196 -0.000000 0.000000 
1 1 1   19    0   28 o   49.242   3.1645   25.199   4.3389   25.199   4.3389   25.199   4.3389   49.242   4.4752   49.242   4.4752 -0.000000 0.000000 
1 1 1   19    0   29 o   7.1203   3.3483  -0.2888   1.7236  -0.2888   1.7236  -0.2888   1.7236   7.1203   4.7351   7.1203   4.7351 -0.000000 0.000000 
1 1 1   19    0   30 o   66.790   2.3962   45.414   4.5019   45.414   4.5019   45.414   4.5019   66.790   3.3887   66.790   3.3887 -0.000000 0.000000 
1 1 1   19    0   31 o   20.089   5.4248   5.7027   2.8917   5.7027   2.8917   5.7027   2.8917   20.089   7.6718   20.089   7.6718 -0.000000 0.000000 
1 1 1   19    0   32 o   28.162   4.5798   9.3664   3.1715   9.3664   3.1715   9.3664   3.1715   28.162   6.4769   28.162   6.4769 -0.000000 0.000000 
1 1 1   19    0   33 o   6.5470   3.2158  -1.3074   1.9564  -1.3074   1.9564  -1.3074   1.9564   6.5470   4.5478   6.5470   4.5478 -0.000000 0.000000 
1 1 1   19    0   34 o   19.738   5.2646   5.5155   2.7406   5.5155   2.7406   5.5155   2.7406   19.738   7.4453   19.738   7.4453 -0.000000 0.000000 
1 1 1   19    0   35 o   21.502   8.0078   8.1687   6.4003   8.1687   6.4003   8.1687   6.4003   21.502   11.325   21.502   11.325 -0.000000 0.000000 
1 1 1   19    0   36 o   9.5886   4.1722   0.9689   2.1470   0.9689   2.1470   0.9689   2.1470   9.5886   5.9005   9.5886   5.9005 -0.000000 0.000000 
1 1 1   19    0   37 o   5.3521   2.6918  -1.7355   1.6050  -1.7355   1.6050  -1.7355   1.6050   5.3521   3.8067   5.3521   3.8067 -0.000000 0.000000 
1 1 1   19    0   38 o   49.394   2.7763   25.507   3.8307   25.507   3.8307   25.507   3.8307   49.394   3.9262   49.394   3.9262 -0.000000 0.000000 
1 1 1   19    0   40 o   15.069   6.2289   3.8482   4.3459   3.8482   4.3459   3.8482   4.3459   15.069   8.8090   15.069   8.8090 -0.000000 0.000000 
1 1 1   19    0   41 o   19.853   6.9035   7.0965   4.5807   7.0965   4.5807   7.0965   4.5807   19.853   9.7630   19.853   9.7630 -0.000000 0.000000 
1 1 1   19    0   42 o   15.035   6.2796   3.9840   4.4912   3.9840   4.4912   3.9840   4.4912   15.035   8.8806   15.035   8.8806 -0.000000 0.000000 
1 1 1   19    0   43 o   6.5986   3.3657  -3.5472   2.7978  -3.5472   2.7978  -3.5472   2.7978   6.5986   4.7598   6.5986   4.7598 -0.000000 0.000000 
1 1 1   19    1    0 o  132.963   2.0362  177.270   7.6496  177.270   7.6496  177.270   7.6496  132.963   2.8796  132.963   2.8796 -0.000000 0.000000 
1 1 1   19    1    1 o   86.622   1.9403   75.211   3.3613   75.981   4.7589   74.445   4.7484   87.065   2.7330   86.179   2.7550 0.8864899 3.880575 
1 1 1   19    1    2 o   63.600   1.9890   40.545   2.5298   41.193   3.6050   39.916   3.5510   64.101   2.8119   63.100   2.8138 1.001358 3.977975 
1 1 1   19    1    3 o   14.732   3.7914   1.7825   1.4476   1.7475   1.9948   1.8214   2.1040   14.558   5.2908   14.906   5.4320 -0.3475075 7.582825 
1 1 1   19    1    4 o   70.833   1.9897   50.318   2.8163   52.981   3.9999   47.700   3.9661   72.696   2.7511   68.970   2.8753 3.726250 3.979411 
1 1 1   19    1    5 o   71.400   2.0233   51.323   2.8728   45.065   4.0655   57.564   4.0599   67.024   3.0329   75.776   2.6789 -8.752769 4.046581 
1 1 1   19    1    6 o  144.203   2.2395  207.974   6.3982  203.577   8.4468  213.892   9.8000  142.453   2.9648  145.952   3.3572 -3.498840 4.478942 
1 1 1   19    1    7 o   82.563   2.5345   67.235   4.1197   75.487   6.5554   61.849   5.2962   86.650   3.7827   78.476   3.3744 8.174164 5.069079 
1 1 1   19    1    8 o   27.711   4.3697   8.1243   2.3766   6.2258   3.3392   10.073   3.3833   24.350   6.6648   31.072   5.6532 -6.722706 8.739494 
1 1 1   19    1    9 f   79.583   2.5081   63.128   3.9167   66.336   6.2352   61.037   5.0339   81.205   3.8391   77.962   3.2284 3.243576 5.016150 
1 1 1   19    1   10 o   42.452   3.1950   18.140   2.6978   15.659   3.7230   20.883   3.9150   39.385   4.7264   45.519   4.3003 -6.134403 6.389943 
1 1 1   19    1   11 o   51.123   4.4019   26.821   4.3705   35.192   6.3261   19.177   6.0450   58.935   5.3670   43.311   6.9786 15.62373 8.803701 
1 1 1   19    1   12 o  103.956   3.6225  112.672   6.8590  117.750   8.2685  101.467   12.282  108.119   3.8238   99.793   6.1537 8.325768 7.244915 
1 1 1   19    1   13 o   40.763   3.6677   16.565   2.4972   16.330   2.8292   17.394   5.3129   40.277   3.5122   41.249   6.4400 -0.9717827 7.335498 
1 1 1   19    1   14 o  120.259   2.8736  146.077   6.9018  136.779   9.7351  155.474   9.7863  116.376   4.1826  124.143   3.9415 -7.766724 5.747169 
1 1 1   19    1   15 o   75.495   2.4805   57.303   3.6779   57.986   5.7900   56.841   4.7619   75.820   3.8183   75.169   3.1675 0.6512985 4.961048 
1 1 1   19    1   16 o   73.155   2.5662   55.133   3.6501   48.065   5.6512   60.193   4.7812   68.960   4.0974   77.349   3.0907 -8.388344 5.132342 
1 1 1   19    1   17 o   65.672   2.5613   43.598   3.3184   43.081   5.1156   43.973   4.3602   65.285   3.9179   66.060   3.3002 -0.7751923 5.122642 
1 1 1   19    1   18 o   17.287   3.7313   3.0570   1.4096   2.7767   1.9768   3.3469   2.0105   16.623   5.2909   17.952   5.2626 -1.328070 7.462505 
1 1 1   19    1   19 o   10.272   3.1738  -0.4850   1.2655   0.2283   1.7410  -1.2841   1.8426   11.119   4.6570   9.4246   4.3131 1.694794 6.347521 
1 1 1   19    1   20 f  115.559   2.3114  134.714   5.3411  131.367   7.5300  138.104   7.5772  114.104   3.2996  117.013   3.2377 -2.908890 4.622820 
1 1 1   19    1   21 o   69.960   2.2527   49.416   3.1487   51.754   4.4374   47.046   4.4686   71.645   3.0968   68.276   3.2725 3.369232 4.505488 
1 1 1   19    1   22 o   69.976   2.4898   49.778   3.4188   50.977   4.4568   48.063   5.3290   71.085   3.1349   68.867   3.8690 2.218330 4.979623 
1 1 1   19    1   23 f   50.674   2.5844   25.846   2.5995   27.274   3.9669   24.771   3.4414   51.864   3.8244   49.485   3.4772 2.378342 5.168796 
1 1 1   19    1   24 o   28.957   4.0719   7.6307   2.0664   6.0105   2.3844   12.519   4.1416   23.735   5.1667   34.178   6.2949 -10.44248 8.143754 
1 1 1   19    1   25 o   10.516   3.3668  -0.9255   1.4339  -1.3829   2.5396  -0.7114   1.7374   11.326   5.1458   9.7063   4.3431 1.619649 6.733675 
1 1 1   19    1   26 o   33.323   2.8459   11.348   1.8943   11.974   2.6754   10.718   2.6825   34.267   3.9038   32.380   4.1422 1.887268 5.691856 
1 1 1   19    1   27 o   31.274   3.8580   10.546   2.3093   12.952   3.2247   8.0124   3.3087   35.473   4.5453   27.074   6.2351 8.399527 7.715925 
1 1 1   19    1   28 o   44.058   3.2375   20.127   2.8314   22.755   3.9901   17.461   4.0186   47.067   4.2387   41.049   4.8949 6.018436 6.475097 
1 1 1   19    1   29 o   24.630   3.4797   6.4192   1.6814   7.8841   2.4402   5.0950   2.3200   27.626   4.4165   21.634   5.3783 5.992544 6.959344 
1 1 1   19    1   30 o   20.757   4.0099   4.7216   1.7355   3.7366   2.4785   5.6692   2.4311   18.738   5.9204   22.777   5.4098 -4.039843 8.019758 
1 1 1   19    1   31 o   32.856   3.2851   11.211   2.1462   13.026   3.1644   9.6646   2.9206   35.355   4.4753   30.358   4.8104 4.997339 6.570192 
1 1 1   19    1   32 o   16.376   4.7858   1.0163   2.1157   0.4133   2.3728   3.3557   4.6736   12.788   5.4001   19.964   7.9029 -7.175474 9.571639 
1 1 1   19    1   33 o   31.141   5.1078   11.848   2.9035   12.792   3.3769   9.1696   5.6861   34.800   4.8519   27.483   8.9898 7.317337 10.21554 
1 1 1   19    1   34 o   12.057   3.6342   0.1665   1.5468   0.8078   2.2798  -0.3806   2.1057   13.068   5.3913   11.045   4.8748 2.022530 7.268398 
1 1 1   19    1   35 o   19.515   3.9331   3.9581   1.7029   6.4450   2.5903   2.0651   2.2599   23.967   5.5149   15.063   5.6090 8.904230 7.866111 
1 1 1   19    1   36 o   17.560   4.7233   3.0494   2.2297   3.8730   2.5129  -0.0000   4.8351   18.618   5.9693   16.503   7.3216 2.115372 9.446662 
1 1 1   19    1   37 o   33.503   5.9849   14.610   4.1484   18.970   5.8711   10.263   5.8625   39.313   7.7428   27.693   9.1281 11.62032 11.96971 
1 1 1   19    1   38 o   28.749   5.9874   10.801   3.7795   8.1393   5.3498   13.453   5.3401   25.075   8.7077   32.423   8.2201 -7.347921 11.97473 
1 1 1   19    1   39 o   28.549   6.3806   9.7565   3.5507   9.7565   3.5507  ?   ?    28.549   6.3806  ?   ?       ?      ? 
1 1 1   19    1   40 f   11.029   4.6899   0.3535   1.8108   0.3535   1.8108  ?   ?    11.029   4.6899  ?   ?       ?      ? 
1 1 1   19    1   41 o   24.512   4.6196   6.0298   1.9618   4.7965   2.1923   10.987   4.3951   20.167   5.3473   28.858   7.5345 -8.691439 9.239175 
1 1 1   19    1   42 o   18.456   5.1028   3.6698   2.8480   1.4959   3.9757   5.9616   4.0819   15.780   6.8345   21.133   7.5793 -5.353008 10.20569 
1 1 1   19    1   43 o   17.813   4.9653   3.5469   2.6671   2.0297   3.7778   5.0549   3.7661   15.950   6.7780   19.677   7.2579 -3.726768 9.930686 
1 1 1   19    2    0 o  156.680   2.1369  246.116   9.4621  246.116   9.4621  246.116   9.4621  156.680   3.0221  156.680   3.0221 -0.000000 0.000000 
1 1 1   19    2    1 o  108.901   1.9726  118.884   4.2962  117.481   6.0557  120.305   6.0959  108.254   2.7970  109.549   2.7823 -1.294762 3.945173 
1 1 1   19    2    2 o  192.590   2.3266  372.268   8.9594  381.661   12.668  362.867   12.673  195.029   3.2477  190.150   3.3325 4.879761 4.653239 
1 1 1   19    2    3 o  111.448   1.9689  124.517   4.3881  121.838   6.1797  127.242   6.2320  110.237   2.8029  112.659   2.7659 -2.421898 3.937794 
1 1 1   19    2    4 o  124.861   2.0074  156.376   5.0097  163.321   7.1007  149.492   7.0690  127.629   2.7818  122.093   2.8949 5.536247 4.014816 
1 1 1   19    2    5 o   37.112   2.5943   13.861   1.8911   13.718   2.9601   13.959   2.4581   36.934   4.0072   37.290   3.2959 -0.3562469 5.188573 
1 1 1   19    2    6 f  134.703   2.6238  183.173   6.9229  178.264   10.878  186.514   8.9752  133.108   4.0861  136.299   3.2925 -3.191269 5.247528 
1 1 1   19    2    7 o  163.499   2.6597  268.194   8.2169  270.496   14.194  267.034   10.077  163.883   4.3305  163.115   3.0890 0.7676849 5.319330 
1 1 1   19    2    8 o   22.576   4.1048   5.5128   1.8750   4.1276   2.9455   6.4564   2.4311   20.311   6.4579   24.841   5.0688 -4.530373 8.209552 
1 1 1   19    2    9 o  103.754   2.8042  108.256   5.8165  105.300   8.0880  111.421   8.3709  102.290   3.9535  105.217   3.9779 -2.926659 5.608371 
1 1 1   19    2   10 o   32.584   3.9343   11.281   2.3340   9.9700   3.9782   11.969   2.8822   30.701   6.6658   34.466   4.1812 -3.765196 7.868623 
1 1 1   19    2   11 o   87.039   2.7909   76.430   4.8499   79.309   6.7508   73.360   6.9722   88.758   3.8029   85.320   4.0859 3.437904 5.581839 
1 1 1   19    2   12 o  134.185   3.7034  188.074   9.1999  198.521   11.265  167.154   15.941  140.328   4.0139  128.041   6.2249 12.28639 7.406853 
1 1 1   19    2   13 o   29.366   4.3206   8.1881   2.1713   7.2863   2.4814   11.135   4.4854   26.414   4.8807   32.318   7.1308 -5.903502 8.641171 
1 1 1   19    2   14 o   84.877   2.4493   72.831   4.0909   70.810   6.3333   74.277   5.3588   83.808   3.7785   85.946   3.1175 -2.138420 4.898568 
1 1 1   19    2   15 o   57.741   2.5636   33.237   2.9264   35.935   4.5616   31.350   3.8149   59.686   3.8214   55.797   3.4185 3.888969 5.127298 
1 1 1   19    2   16 o   40.332   2.6884   15.697   2.0840   19.026   3.5913   14.007   2.5588   43.380   4.1393   37.284   3.4315 6.096130 5.376765 
1 1 1   19    2   17 o   29.504   3.4843   8.9008   1.9788   11.456   2.9556   6.8245   2.6641   33.618   4.3959   25.391   5.4071 8.226698 6.968526 
1 1 1   19    2   18 o   26.829   3.6781   7.5446   1.8876   7.8247   2.8726   7.3317   2.5042   27.220   5.4692   26.439   4.9195 0.7810535 7.356214 
1 1 1   19    2   19 o   81.794   2.5267   67.989   4.0488   65.224   6.3305   69.903   5.2669   80.293   3.9422   83.295   3.1616 -3.002510 5.053355 
1 1 1   19    2   20 o   43.402   2.4729   19.028   2.1455   19.031   2.9891   19.025   3.0814   43.412   3.4428   43.391   3.5507 0.2031326E-01 4.945721 
1 1 1   19    2   21 o   30.657   2.9157   9.5474   1.7689   7.8278   2.4535   11.409   2.5525   27.745   4.4215   33.568   3.8020 -5.822979 5.831376 
1 1 1   19    2   22 o   30.598   3.0969   9.4641   1.8892   10.393   2.8057   8.6935   2.5553   31.962   4.3890   29.234   4.3704 2.728113 6.193849 
1 1 1   19    2   23 o   19.077   3.5846   3.7614   1.4468   5.4236   2.1136   2.2957   1.9847   22.620   4.8155   15.535   5.3112 7.084888 7.169228 
1 1 1   19    2   24 o   53.858   3.5226   29.820   3.1971   29.849   3.6522   29.724   6.6136   54.301   3.3629   53.415   6.1907 0.8855743 7.045134 
1 1 1   19    2   25 o   94.188   2.6279   91.053   4.8131   86.382   7.6550   94.106   6.1896   91.973   4.1615   96.403   3.2103 -4.429680 5.255863 
1 1 1   19    2   26 o   43.700   2.5307   19.477   2.2042   20.999   3.0880   17.895   3.1474   45.483   3.3947   41.918   3.7543 3.565186 5.061440 
1 1 1   19    2   27 o   29.746   3.7941   9.5824   2.1620   11.958   3.0081   7.0439   3.1094   34.114   4.4089   25.378   6.1760 8.735489 7.588269 
1 1 1   19    2   28 o   13.040   3.6714   0.4973   1.5601  -1.2305   2.2082   2.2191   2.2043   10.517   4.7836   15.563   5.5709 -5.046341 7.342879 
1 1 1   19    2   29 o   38.881   2.8029   15.487   2.1746   15.974   3.2033   15.071   2.9617   39.421   4.0630   38.340   3.8624 1.080311 5.605877 
1 1 1   19    2   30 o   31.648   4.0273   10.128   2.3282   9.0476   2.7804   12.664   4.2588   29.479   4.7160   33.818   6.5297 -4.339098 8.054687 
1 1 1   19    2   31 o   42.570   3.4780   18.976   2.8782   18.735   3.6590   19.368   4.6615   42.458   4.3089   42.683   5.4606 -0.2245102 6.955961 
1 1 1   19    2   32 o   23.169   3.6821   5.6157   1.8933   10.329   2.7895   1.5897   2.5781   31.441   4.4360   14.896   5.8781 16.54529 7.364147 
1 1 1   19    2   33 o   22.971   5.1223   6.3197   2.6098   7.2520   2.9997   3.4160   5.2942   25.391   5.9956   20.551   8.3069 4.840660 10.24454 
1 1 1   19    2   34 o   21.156   5.2104   3.9170   2.3918   2.7299   2.7320   7.8128   4.9492   16.839   6.1845   25.473   8.3871 -8.634159 10.42071 
1 1 1   19    2   35 o   57.514   3.7796   34.596   3.9506   33.021   4.6618   38.608   7.4416   56.116   4.1537   58.913   6.3158 -2.796921 7.559255 
1 1 1   19    2   36 o   26.459   5.2386   7.4003   2.5814   6.0908   2.9704   11.440   5.2171   22.873   6.2973   30.046   8.3735 -7.172768 10.47719 
1 1 1   19    2   37 o   18.100   4.9922   2.8491   2.2358   2.5101   2.5196   4.1046   4.8491   16.000   5.9296   20.199   8.0328 -4.198549 9.984309 
1 1 1   19    2   38 o   57.749   4.1420   36.270   4.7095   30.371   6.0666   45.216   7.4711   52.055   5.8271   63.443   5.8881 -11.38829 8.284012 
1 1 1   19    2   39 o   13.480   5.5797   1.0558   2.4542   1.0558   2.4542  ?   ?    13.480   5.5797  ?   ?       ?      ? 
1 1 1   19    2   40 o   19.776   7.6427   4.5793   4.3020   4.5793   4.3020  ?   ?    19.776   7.6427  ?   ?       ?      ? 
1 1 1   19    2   41 o   19.928   4.6325   5.0599   2.0989   5.5832   2.4094   3.4127   4.2748   21.648   5.5413   18.208   7.4253 3.439873 9.265077 
1 1 1   19    2   42 o   19.233   4.6645   4.4851   1.9872   4.4919   2.2616   4.4624   4.1621   19.308   5.5564   19.158   7.4939 0.1503849 9.329092 
1 1 1   19    2   43 o   14.631   4.2113   1.5325   1.5482   1.1549   1.7074   3.2780   3.6712   11.993   4.7675   17.270   6.9435 -5.276598 8.422646 
1 1 1   19    3    0 o   56.135   2.0431   31.804   3.2256   31.804   3.2256   31.804   3.2256   56.135   2.8893   56.135   2.8893 -0.000000 0.000000 
1 1 1   19    3    1 o   79.797   2.1103   63.950   3.3303   63.257   5.0908   64.469   4.4032   79.401   3.2058   80.194   2.7453 -0.7930145 4.220650 
1 1 1   19    3    2 o   32.404   2.7096   10.327   1.7327   11.945   2.7366   9.2450   2.2385   34.472   3.9694   30.337   3.6894 4.134533 5.419178 
1 1 1   19    3    3 o   56.489   2.1860   31.548   2.4393   34.911   3.8251   29.242   3.1669   58.980   3.2427   53.997   2.9324 4.983170 4.371959 
1 1 1   19    3    4 o   38.851   2.5858   15.149   1.9899   15.276   3.0376   15.053   2.6336   38.982   3.8962   38.720   3.4009 0.2619095 5.171677 
1 1 1   19    3    5 o   89.518   2.2477   80.369   4.0203   75.454   5.6091   85.561   5.7651   86.700   3.2348   92.337   3.1218 -5.636566 4.495485 
1 1 1   19    3    6 o  101.180   2.5289  102.641   5.0161  103.985   7.9442  101.750   6.4687  101.683   3.9063  100.677   3.2126 1.006172 5.057716 
1 1 1   19    3    7 o   82.046   2.4739   67.387   3.9854   68.916   6.2953   66.364   5.1485   82.785   3.8022   81.307   3.1661 1.478050 4.947841 
1 1 1   19    3    8 o  133.825   2.6276  178.721   6.9224  187.575   10.902  172.740   8.9605  136.525   3.9927  131.126   3.4168 5.399307 5.255117 
1 1 1   19    3    9 o  110.392   2.7938  122.624   6.1676  120.680   8.6468  124.638   8.8000  109.501   3.9482  111.282   3.9539 -1.780472 5.587675 
1 1 1   19    3   10 f   44.252   3.3498   19.824   2.9574   20.903   4.1226   18.680   4.2448   45.515   4.5289   42.990   4.9369 2.524769 6.699542 
1 1 1   19    3   11 o   92.595   2.8168   86.671   5.1968   94.089   7.2899   79.006   7.4103   96.673   3.7704   88.517   4.1858 8.155647 5.633502 
1 1 1   19    3   12 o   81.124   2.7816   66.147   4.5064   62.712   6.1744   70.062   6.5922   78.881   3.9138   83.368   3.9537 -4.487389 5.563202 
1 1 1   19    3   13 o  142.094   2.4159  203.275   6.8632  207.014   9.6369  199.426   9.7765  143.436   3.3593  140.752   3.4729 2.683304 4.831813 
1 1 1   19    3   14 o  116.219   2.2766  135.941   5.2861  143.487   7.4943  128.469   7.4573  119.447   3.1371  112.990   3.3000 6.457466 4.553138 
1 1 1   19    3   15 o   55.958   2.2988   31.534   2.5690   33.602   3.6443   29.490   3.6221   57.794   3.1528   54.122   3.3463 3.672062 4.597588 
1 1 1   19    3   16 o   35.935   2.6722   13.041   1.9175   13.960   2.7255   12.140   2.6982   37.199   3.6634   34.670   3.8912 2.528957 5.344308 
1 1 1   19    3   17 o   60.861   2.4936   36.659   2.9849   41.208   4.7665   33.723   3.8286   63.876   3.7310   57.845   3.3094 6.030846 4.987245 
1 1 1   19    3   18 o   44.506   2.6955   20.398   2.3070   18.517   3.7238   21.569   2.9389   42.738   4.3564   46.274   3.1755 -3.535210 5.390977 
1 1 1   19    3   19 f   51.012   2.6778   26.350   2.7007   26.017   4.1290   26.598   3.5704   50.687   4.0730   51.336   3.4775 -0.6493797 5.355608 
1 1 1   19    3   20 o   38.148   2.9802   14.987   2.2237   13.565   3.4275   16.021   2.9223   36.495   4.6958   39.802   3.6711 -3.306381 5.960462 
1 1 1   19    3   21 o   45.393   2.9527   21.923   2.5462   16.559   3.9449   25.753   3.3336   40.276   4.8973   50.510   3.2999 -10.23355 5.905332 
1 1 1   19    3   22 o   29.349   3.1791   8.7571   1.8640   9.0755   2.7145   8.4730   2.5640   29.846   4.5475   28.851   4.4437 0.9957676 6.358147 
1 1 1   19    3   23 o   41.276   2.9326   16.667   2.3315   15.063   2.8755   19.745   3.9836   38.551   3.7294   44.000   4.5268 -5.448509 5.865204 
1 1 1   19    3   24 o   41.480   2.7176   17.250   2.2386   14.978   2.9797   20.194   3.3920   38.381   3.8818   44.579   3.8045 -6.198475 5.435257 
1 1 1   19    3   25 o   54.579   2.3796   30.202   2.5974   30.369   3.6898   30.038   3.6570   54.727   3.3711   54.431   3.3593 0.2962990 4.759105 
1 1 1   19    3   26 o   52.531   2.9142   28.787   2.9343   26.028   4.7589   30.480   3.7271   50.274   4.7330   54.789   3.4013 -4.514534 5.828406 
1 1 1   19    3   27 o   57.285   4.1721   0.0000   0.0000  ?   ?    33.625   4.7800  ?   ?    57.285   4.1721      ?      ? 
1 1 1   19    3   28 o   65.788   4.5913   47.184   5.7484   50.286   7.2791   42.045   9.3703   69.437   5.2415   62.140   7.5397 7.297077 9.182611 
1 1 1   19    3   29 o   47.980   2.8886   22.466   2.6760   19.347   3.3007   28.448   4.5715   43.458   3.7975   52.501   4.3537 -9.043011 5.777174 
1 1 1   19    3   30 o   21.976   4.4864   5.2559   2.0512   4.8736   2.6491   5.8282   3.2413   21.060   5.9986   22.892   6.6729 -1.832109 8.972775 
1 1 1   19    3   31 o   41.247   3.5492   18.428   2.8205   20.537   3.6870   15.453   4.3794   44.509   4.1419   37.985   5.7646 6.523830 7.098343 
1 1 1   19    3   32 o   38.105   4.0128   16.500   2.8091   19.959   3.7293   11.963   4.2710   43.778   4.2593   32.431   6.8021 11.34671 8.025633 
1 1 1   19    3   33 o   39.006   4.6031   17.145   3.1931   17.435   3.8493   16.505   5.7173   40.651   4.7346   37.360   7.8955 3.290615 9.206266 
1 1 1   19    3   34 o   11.134   3.5977  -1.2905   1.7787  -0.1287   2.1357  -3.9211   3.2135   11.436   4.9819   10.832   5.1919 0.6044788 7.195500 
1 1 1   19    3   35 o   9.9105   3.3677  -2.6764   1.6981  -2.3519   1.9910  -3.5423   3.2525   8.6985   4.1495   11.122   5.3054 -2.423989 6.735397 
1 1 1   19    3   36 o   21.241   4.7845   4.6937   2.2221   3.3286   2.7213   7.4250   3.8494   17.682   6.2037   24.800   7.2857 -7.118168 9.569067 
1 1 1   19    3   37 o   38.026   4.3452   17.081   2.9566   18.369   3.6528   14.635   5.0347   41.480   4.4030   34.572   7.4924 6.908054 8.690339 
1 1 1   19    3   38 o   10.484   4.8065  -1.2524   2.2994  -1.2524   2.2994  ?   ?    10.484   4.8065  ?   ?       ?      ? 
1 1 1   19    3   39 o   21.336   6.7016   5.5443   3.1812   5.5443   3.1812  ?   ?    21.336   6.7016  ?   ?       ?      ? 
1 1 1   19    3   40 o   10.817   3.5453  -1.2781   1.6534  -1.4100   1.9671  -0.9605   3.0515   9.3197   4.3398   12.315   5.6073 -2.995423 7.090561 
1 1 1   19    3   41 o   24.033   4.9567   7.5231   2.3773   7.6653   2.7310   7.0786   4.8298   25.433   5.5237   22.633   8.2318 2.799456 9.913318 
1 1 1   19    3   42 o   21.678   4.9456   5.7452   2.1932   5.3925   2.4959   6.9405   4.5945   21.031   5.7645   22.326   8.0377 -1.294285 9.891114 
1 1 1   19    3   43 o   12.344   4.0954  -2.0716   2.4849  -3.0677   3.1778  -0.5040   3.9864   10.773   5.1635   13.915   6.3581 -3.142379 8.190711 
1 1 1   19    4    0 f   16.729   5.0743   4.0128   2.4409   4.0128   2.4409   4.0128   2.4409   16.729   7.1762   16.729   7.1762 -0.000000 0.000000 
1 1 1   19    4    1 o   82.144   2.2262   67.692   3.6549   68.027   5.2732   67.383   5.0704   82.335   3.2023   81.954   3.0934 0.3809662 4.452435 
1 1 1   19    4    2 o   44.161   2.5645   19.537   2.2607   20.424   3.3234   18.774   3.0843   45.087   3.6855   43.235   3.5669 1.852516 5.128921 
1 1 1   19    4    3 o   68.803   2.2360   47.522   3.0754   46.869   4.4002   48.146   4.3000   68.337   3.2195   69.270   3.1038 -0.9335556 4.471992 
1 1 1   19    4    4 o   52.635   2.4591   27.799   2.5852   29.886   3.7143   25.837   3.6004   54.554   3.4043   50.715   3.5496 3.839554 4.918221 
1 1 1   19    4    5 o   80.230   2.7373   64.896   4.3771   70.792   6.1726   58.933   6.2079   83.927   3.6774   76.534   4.0556 7.392952 5.474623 
1 1 1   19    4    6 o  106.029   2.7686  113.329   5.8547  122.423   8.2509  104.106   8.3090  110.350   3.7385  101.708   4.0847 8.642044 5.537281 
1 1 1   19    4    7 o  157.413   2.7552  248.400   8.5201  253.860   13.435  244.727   11.019  158.771   4.2309  156.055   3.5306 2.716202 5.510488 
1 1 1   19    4    8 o  152.760   2.7202  232.934   8.1740  244.602   12.909  225.124   10.561  155.856   4.1413  149.663   3.5283 6.192383 5.440498 
1 1 1   19    4    9 o   22.822   4.6347   5.1828   2.0693   5.9942   3.8839   4.8613   2.4452   24.136   7.3699   21.509   5.6219 2.626791 9.269346 
1 1 1   19    4   10 o   23.254   3.9217   5.3224   2.1871   10.251   3.0681   0.2306   3.1185   31.849   4.8165   14.659   6.1903 17.19064 7.843387 
1 1 1   19    4   11 o   93.543   2.8083   88.307   5.2461   91.743   7.3232   84.686   7.5187   95.438   3.8367   91.647   4.1020 3.790672 5.616608 
1 1 1   19    4   12 o   89.595   2.2402   80.807   4.0082   83.330   5.5754   78.109   5.7663   91.060   3.0614   88.131   3.2715 2.929276 4.480491 
1 1 1   19    4   13 o   98.444   2.2278   97.296   4.3820   91.735   6.0725  103.338   6.3297   95.509   3.1790  101.379   3.1218 -5.870613 4.455544 
1 1 1   19    4   14 o   26.928   2.9436   7.3287   1.5840   7.6811   2.2413   6.9770   2.2388   27.582   4.0629   26.275   4.2604 1.307049 5.887121 
1 1 1   19    4   15 o   16.336   3.6627   2.5834   1.3718   3.5100   2.0027   1.7644   1.8828   18.343   5.2127   14.329   5.1467 4.014260 7.325348 
1 1 1   19    4   16 o   69.550   2.2267   48.703   3.0963   47.124   4.3698   50.296   4.3880   68.411   3.1938   70.690   3.1037 -2.278198 4.453462 
1 1 1   19    4   17 o   79.530   2.2126   63.730   3.5148   67.739   4.9879   59.777   4.9535   82.031   3.0403   77.028   3.2154 5.002251 4.425141 
1 1 1   19    4   18 o   18.940   3.9378   3.7427   1.6092   3.0102   2.3447   4.3948   2.2125   17.499   5.7728   20.381   5.3572 -2.882584 7.875624 
1 1 1   19    4   19 o   52.487   2.3603   27.746   2.4738   30.057   3.5693   25.610   3.4316   54.596   3.2688   50.378   3.4058 4.218281 4.720680 
1 1 1   19    4   20 o   60.909   2.5542   37.528   3.0430   37.416   4.8306   37.601   3.9182   60.763   3.9749   61.054   3.2088 -0.2906227 5.108455 
1 1 1   19    4   21 o   80.077   3.5047   68.034   5.2706   57.198   8.7170   74.277   6.6171   74.526   5.8483   85.628   3.8639 -11.10272 7.009429 
1 1 1   19    4   22 o   20.586   4.5955   4.3879   2.1021   4.6477   2.7160   3.9998   3.3197   20.973   6.1066   20.198   6.8690 0.7749386 9.190976 
1 1 1   19    4   23 o   92.132   2.8860   85.743   5.2997   79.753   7.1443   93.072   7.9028   88.595   4.0320   95.670   4.1303 -7.074799 5.772006 
1 1 1   19    4   24 o   33.314   4.0041   11.857   2.5545   12.979   3.4185   10.438   3.8440   35.559   4.8067   31.069   6.4051 4.489954 8.008126 
1 1 1   19    4   25 o   15.806   4.7000   0.6772   2.4772   0.7467   3.1762   0.5693   3.9581   15.169   6.3175   16.444   6.9605 -1.274962 9.399944 
1 1 1   19    4   26 o   20.709   4.9582   4.2170   2.4768   5.6921   3.6440   2.9504   3.3767   22.988   7.1630   18.430   6.8576 4.558111 9.916364 
1 1 1   19    4   27 o   93.655   3.8588   91.978   6.4498   92.739   7.6079   90.034   12.161   95.229   3.9945   92.081   6.6034 3.148369 7.717586 
1 1 1   19    4   28 f   18.060   4.7343   2.8964   2.2856   2.4837   3.2977   3.2778   3.1706   17.534   6.7121   18.586   6.6785 -1.051477 9.468627 
1 1 1   19    4   29 o   15.309   4.1530   1.7978   1.8174   2.6460   2.2417   0.1710   3.1045   16.404   5.6424   14.214   6.0953 2.190084 8.305964 
1 1 1   19    4   30 o   22.242   4.4098   4.9387   2.1710   2.3332   2.8287   8.6728   3.3864   16.546   6.2506   27.938   6.2222 -11.39164 8.819640 
1 1 1   19    4   31 o   39.844   3.6596   16.898   2.8671   17.446   3.7721   16.150   4.4122   40.835   4.6187   38.853   5.6780 1.981850 7.319262 
1 1 1   19    4   32 o   18.291   4.5561   3.4104   2.0277   3.6403   2.5101   2.9786   3.4400   18.428   5.9718   18.153   6.8825 0.2749939 9.112179 
1 1 1   19    4   33 o   54.094   3.9852   32.424   3.9109   33.863   4.7238   29.288   6.9728   56.973   4.1457   51.215   6.8074 5.758209 7.970426 
1 1 1   19    4   34 o   83.246   3.4155   72.269   5.3859   69.489   6.5865   77.878   9.3567   81.610   4.0353   84.883   5.5116 -3.272972 6.830907 
1 1 1   19    4   35 o   16.445   4.5436   2.2047   2.0683   1.9723   2.5349   2.6676   3.5773   15.264   5.8733   17.626   6.9340 -2.361803 9.087147 
1 1 1   19    4   36 o   18.679   4.7035   3.8164   2.2044   4.4333   2.6664   2.4844   3.9182   19.714   6.1242   17.644   7.1404 2.069353 9.407017 
1 1 1   19    4   37 o   20.259   4.8311   4.0795   2.4187   1.8001   3.1093   7.5723   3.8489   15.668   6.3526   24.850   7.2804 -9.181619 9.662271 
1 1 1   19    4   38 o   39.165   4.9031   16.676   3.8406   16.676   3.8406  ?   ?    39.165   4.9031  ?   ?       ?      ? 
1 1 1   19    4   39 o   13.113   4.0608   0.0187   2.0797   1.1327   2.6830  -1.6582   3.2917   13.947   5.8074   12.279   5.6776 1.668641 8.121623 
1 1 1   19    4   40 o   29.752   4.5289   10.780   2.5283   11.119   3.1020   10.109   4.3639   31.690   4.8942   27.813   7.6218 3.877094 9.057862 
1 1 1   19    4   41 o   22.887   5.7363   6.3369   2.6230   6.3369   2.6230  ?   ?    22.887   5.7363  ?   ?       ?      ? 
1 1 1   19    4   42 o   19.691   4.5235   4.8180   1.9948   4.8673   2.4554   4.7221   3.4211   19.977   5.8029   19.405   6.9408 0.5718384 9.047062 
1 1 1   19    4   43 o   19.633   4.4579   4.7828   1.9448   4.1322   2.4860   5.8089   3.1220   18.250   5.9442   21.015   6.6451 -2.765301 8.915746 
1 1 1   19    5    0 o   91.756   2.2394   84.642   5.7968   84.642   5.7968   84.642   5.7968   91.756   3.1671   91.756   3.1671 -0.000000 0.000000 
1 1 1   19    5    1 o   40.417   2.7452   16.451   2.2136   15.955   3.2162   16.898   3.0511   39.828   4.0376   41.006   3.7203 -1.177921 5.490309 
1 1 1   19    5    2 o   71.751   2.2436   51.583   3.2169   54.038   4.6631   49.353   4.4435   73.377   3.1775   70.125   3.1683 3.252007 4.487133 
1 1 1   19    5    3 o   78.794   2.2400   62.266   3.5268   66.131   5.0581   58.610   4.9202   81.176   3.1155   76.412   3.2195 4.764458 4.480099 
1 1 1   19    5    4 o   67.424   2.4896   45.349   3.3098   43.845   4.3008   47.535   5.1832   66.084   3.2540   68.763   3.7689 -2.678345 4.979278 
1 1 1   19    5    5 o   19.421   4.3576   3.4715   2.0708   5.7993   2.8994   1.0475   2.9587   23.479   6.1147   15.363   6.2100 8.116049 8.715119 
1 1 1   19    5    6 o   39.815   3.3296   16.157   2.6230   17.829   3.5926   14.248   3.8386   42.075   4.2693   37.555   5.1106 4.519699 6.659252 
1 1 1   19    5    7 o  126.750   2.8441  161.609   7.2058  154.180   10.070  169.403   10.315  123.758   4.0685  129.743   3.9753 -5.985168 5.688190 
1 1 1   19    5    8 o  101.278   2.7346  103.197   5.5380  102.468   7.7431  103.960   7.9238  100.917   3.8364  101.639   3.8980 -0.7220535 5.469200 
1 1 1   19    5    9 o   64.286   2.4868   41.087   3.1659   44.778   4.9039   38.450   4.1457   66.717   3.6751   61.855   3.3511 4.862843 4.973591 
1 1 1   19    5   10 o   62.819   2.8862   39.667   3.6164   38.418   4.9069   41.154   5.3505   61.751   3.9731   63.886   4.1875 -2.134762 5.772401 
1 1 1   19    5   11 o   44.130   3.1977   19.751   2.7743   20.096   3.6246   19.262   4.3110   44.642   4.0596   43.618   4.9419 1.024132 6.395495 
1 1 1   19    5   12 o   51.804   2.7601   26.942   2.6994   26.708   3.3044   27.413   4.6801   51.536   3.2059   52.072   4.4938 -0.5365257 5.520189 
1 1 1   19    5   13 o   40.596   3.0737   16.615   2.3407   16.534   2.8505   16.783   4.1012   40.520   3.5174   40.672   5.0417 -0.1528091 6.147431 
1 1 1   19    5   14 o   68.516   2.2644   47.109   3.0982   43.744   4.2699   50.850   4.5024   65.934   3.2380   71.097   3.1664 -5.163208 4.528853 
1 1 1   19    5   15 o   63.215   2.3295   40.279   2.9406   41.126   4.0733   39.358   4.2496   63.924   3.1861   62.507   3.3993 1.416908 4.658987 
1 1 1   19    5   16 o   45.403   2.6338   20.929   2.3760   22.125   3.2425   19.541   3.4916   46.842   3.4611   43.964   3.9710 2.877876 5.267639 
1 1 1   19    5   17 f   59.613   2.4002   35.840   2.8509   35.899   3.8703   35.770   4.2155   59.689   3.2420   59.538   3.5402 0.1505356 4.800379 
1 1 1   19    5   18 f   47.761   2.5475   22.941   2.4286   21.183   3.3244   24.953   3.5563   45.803   3.6290   49.720   3.5764 -3.916542 5.095096 
1 1 1   19    5   19 o   22.870   3.7979   5.8467   1.7562   7.3059   2.2346   3.4891   2.8403   26.842   4.1624   18.898   6.3537 7.944099 7.595714 
1 1 1   19    5   20 o   68.799   2.6006   48.206   3.4823   49.370   4.4713   46.411   5.5517   69.959   3.1956   67.640   4.1038 2.318832 5.201291 
1 1 1   19    5   21 o   20.166   4.3948   4.0861   2.0069   5.6513   2.9056   2.6584   2.7751   22.989   6.1837   17.343   6.2465 5.646368 8.789555 
1 1 1   19    5   22 o   44.049   2.8463   19.652   2.4656   19.451   3.2009   19.944   3.8665   43.832   3.6513   44.266   4.3673 -0.4341354 5.692630 
1 1 1   19    5   23 o   34.457   3.7238   11.154   2.3662   9.6843   2.7775   15.045   4.5184   30.802   4.5086   38.112   5.9279 -7.309399 7.447629 
1 1 1   19    5   24 o   29.918   5.3151   9.6919   3.1848   12.220   4.8232   7.7376   4.2408   33.297   7.4330   26.540   7.5994 6.757177 10.63014 
1 1 1   19    5   25 o   35.213   5.1453   13.569   3.5015   15.047   5.1206   12.272   4.7988   37.098   7.1569   33.329   7.3943 3.768890 10.29068 
1 1 1   19    5   26 o   31.407   5.9700   11.184   3.2084   11.507   3.4858   9.3904   8.2072   33.294   5.2349   29.520   10.731 3.773319 11.94004 
1 1 1   19    5   27 o   49.697   5.4109   25.119   5.1271   21.637   6.2183   32.512   9.0609   45.006   6.9083   54.387   8.3300 -9.381077 10.82188 
1 1 1   19    5   28 o   68.451   4.7087   0.0000   0.0000  ?   ?    48.576   6.4462  ?   ?    68.451   4.7087      ?      ? 
1 1 1   19    5   29 o   33.954   5.1393   12.516   3.2890   14.877   5.4884   11.193   4.1083   36.154   7.8119   31.753   6.6800 4.401684 10.27853 
1 1 1   19    5   30 o   50.303   3.3288   26.351   3.3247   25.867   4.4280   26.976   5.0338   49.893   4.4375   50.712   4.9631 -0.8197746 6.657579 
1 1 1   19    5   31 o   24.962   5.0910   7.1301   2.6450   7.1106   3.3936   7.1604   4.2220   25.013   6.6624   24.910   7.6997 0.1026192 10.18198 
1 1 1   19    5   32 o   47.569   3.4697   23.622   3.2832   20.919   4.3987   27.021   4.9334   44.512   4.9410   50.626   4.8724 -6.114326 6.939309 
1 1 1   19    5   33 o   33.796   4.6461   13.447   2.9226   14.968   3.6820   10.858   4.8049   37.537   4.9044   30.054   7.8924 7.483515 9.292105 
1 1 1   19    5   34 o   26.754   5.0161   8.1189   2.6705   7.0245   3.3851   9.9225   4.3457   24.621   6.6979   28.887   7.4688 -4.266338 10.03215 
1 1 1   19    5   35 o   19.609   4.7062   3.3414   2.2284   1.3840   2.7401   7.1642   3.8293   14.695   5.9612   24.523   7.2840 -9.828695 9.412356 
1 1 1   19    5   36 o   26.104   4.5939   7.0059   2.5011   3.4412   3.1203   13.412   4.1829   18.148   6.6149   34.060   6.3765 -15.91155 9.187860 
1 1 1   19    5   37 o   19.117   4.6064   3.7199   2.4901   6.8324   3.2518  -0.6924   3.8717   23.931   6.5889   14.304   6.4390 9.626830 9.212732 
1 1 1   19    5   38 o   18.966   6.2809   4.1172   2.7756   4.1172   2.7756  ?   ?    18.966   6.2809  ?   ?       ?      ? 
1 1 1   19    5   39 o   14.591   4.2811   0.5102   2.3853   3.3269   2.9325  -4.9978   4.1007   17.444   6.4074   11.738   5.6795 5.705415 8.562209 
1 1 1   19    5   40 o   28.581   4.9783   10.511   2.7242   11.012   3.2936   9.4259   4.8470   30.852   5.5389   26.310   8.2738 4.541502 9.956614 
1 1 1   19    5   41 o   32.342   4.9563   11.823   3.2060   11.823   3.2060  ?   ?    32.342   4.9563  ?   ?       ?      ? 
1 1 1   19    5   42 o   14.578   4.2772   1.5792   1.9505   1.5004   2.3689   1.7452   3.4370   13.720   5.5521   15.437   6.5078 -1.716912 8.554366 
1 1 1   19    5   43 o   13.644   3.9206   1.1130   1.6712  -0.0333   2.1108   3.0389   2.7360   11.008   4.8666   16.280   6.1481 -5.271602 7.841124 
1 1 1   19    6    0 o   89.004   2.2451   79.667   5.6362   79.667   5.6362   79.667   5.6362   89.004   3.1751   89.004   3.1751 -0.000000 0.000000 
1 1 1   19    6    1 o  129.318   2.3515  167.923   6.0815  165.854   8.5898  170.001   8.6114  128.517   3.3419  130.119   3.3091 -1.602066 4.702994 
1 1 1   19    6    2 o  119.012   2.2964  142.194   5.4645  146.678   7.7645  137.794   7.6921  120.877   3.2117  117.148   3.2831 3.728249 4.592792 
1 1 1   19    6    3 o  104.334   2.2567  109.284   4.7084  111.396   6.6647  107.179   6.6526  105.344   3.1633  103.324   3.2193 2.020134 4.513376 
1 1 1   19    6    4 o  146.344   2.9648  215.629   8.6770  218.680   12.281  212.589   12.261  147.384   4.1665  145.305   4.2191 2.079239 5.929594 
1 1 1   19    6    5 o   45.577   3.1692   21.039   2.8553   25.031   4.0791   17.203   3.9983   49.867   4.0899   41.286   4.8422 8.581383 6.338326 
1 1 1   19    6    6 o  162.594   3.0954  266.516   10.061  275.008   14.199  257.951   14.259  165.220   4.2969  159.969   4.4568 5.250626 6.190796 
1 1 1   19    6    7 o   72.416   2.7775   52.855   4.0167   54.984   5.6105   50.616   5.7531   73.930   3.7945   70.903   4.0570 3.026917 5.554966 
1 1 1   19    6    8 f   82.978   3.1931   72.512   4.6179   63.115   8.7971   76.086   5.4254   78.912   5.5740   87.043   3.1165 -8.131401 6.386102 
1 1 1   19    6    9 o   60.721   2.6494   37.392   3.1539   35.603   4.9112   38.648   4.1145   59.433   4.1317   62.009   3.3176 -2.576550 5.298837 
1 1 1   19    6   10 o   85.530   2.4802   72.734   4.1807   78.538   6.5926   68.831   5.4069   88.316   3.7324   82.745   3.2672 5.570961 4.960398 
1 1 1   19    6   11 o   80.884   2.5459   65.756   3.9636   65.444   4.9665   66.302   6.5778   80.695   3.0773   81.073   4.0567 -0.3776550 5.091856 
1 1 1   19    6   12 o   65.935   2.6484   43.914   3.3247   44.144   4.1213   43.486   5.6262   66.262   3.1098   65.607   4.2878 0.6547012 5.296842 
1 1 1   19    6   13 o   43.910   2.5238   19.412   2.2130   19.216   3.0398   19.634   3.2281   43.682   3.4794   44.139   3.6568 -0.4568901 5.047644 
1 1 1   19    6   14 o   46.146   2.5679   21.337   2.3583   20.241   3.1533   22.727   3.5525   44.821   3.5177   47.471   3.7418 -2.650143 5.135700 
1 1 1   19    6   15 o   33.562   2.9305   11.375   1.9512   11.254   2.5938   11.532   2.9616   33.380   3.8852   33.744   4.3883 -0.3641930 5.861084 
1 1 1   19    6   16 o   28.952   3.3165   8.4472   1.8361   6.2290   2.4215   11.448   2.8164   24.280   5.1437   33.624   4.1881 -9.344475 6.633093 
1 1 1   19    6   17 o   28.643   3.4211   8.5219   1.9002   9.0070   2.5813   7.9481   2.8075   29.810   4.3296   27.477   5.2980 2.333124 6.842101 
1 1 1   19    6   18 o   16.902   4.0412   2.7287   1.6255   2.4591   2.2446   3.0261   2.3572   16.269   5.6412   17.535   5.7881 -1.266151 8.082383 
1 1 1   19    6   19 o   17.160   4.0055   2.8945   1.6237   3.5825   2.1884   2.0517   2.4220   18.554   5.5055   15.767   5.8195 2.786853 8.011045 
1 1 1   19    6   20 o   33.035   3.5099   11.155   2.2705   11.096   3.5880   11.194   2.9323   32.891   5.4544   33.180   4.4189 -0.2889442 7.019712 
1 1 1   19    6   21 o   35.147   3.1674   12.975   2.1528   15.516   2.9155   9.9290   3.1922   39.148   3.7237   31.145   5.1248 8.002811 6.334765 
1 1 1   19    6   22 o   35.687   3.0379   12.881   2.1577   12.213   2.8853   13.730   3.2500   34.662   4.1620   36.713   4.4263 -2.050735 6.075737 
1 1 1   19    6   23 o   98.288   2.8113   98.247   5.5242  101.548   7.8226   94.963   7.8021   99.960   3.9129   96.615   4.0377 3.345238 5.622632 
1 1 1   19    6   24 o   20.817   4.3891   4.3108   2.4162   7.9076   3.1116  -1.1511   3.8345   27.061   5.9125   14.573   6.4884 12.48726 8.778169 
1 1 1   19    6   25 o   43.232   3.5910   19.134   2.7694   18.927   3.2478   19.686   5.3015   43.117   3.7663   43.347   6.1152 -0.2300835 7.181936 
1 1 1   19    6   26 o   65.593   4.0975   44.045   5.3753   44.045   5.3753  ?   ?    65.593   4.0975  ?   ?       ?      ? 
1 1 1   19    6   27 o   78.740   6.2330   65.526   9.8157   65.526   9.8157  ?   ?    78.740   6.2330  ?   ?       ?      ? 
1 1 1   19    6   28 f   31.485   4.3205   10.667   2.3974   10.607   2.8209   10.822   4.5491   32.048   4.4010   30.921   7.4362 1.127539 8.640917 
1 1 1   19    6   29 o   25.251   5.4093   6.7644   3.4252   1.2169   5.0163   11.610   4.6882   18.516   7.8366   31.986   7.4585 -13.47093 10.81862 
1 1 1   19    6   30 o   52.832   4.3663   29.612   4.5645   36.317   6.9070   24.413   6.0817   58.206   5.9332   47.459   6.4074 10.74714 8.732580 
1 1 1   19    6   31 o   49.219   4.9123   27.603   4.5737   22.890   6.8457   31.402   6.1469   44.323   8.0166   54.115   5.6795 -9.792194 9.824556 
1 1 1   19    6   32 o   45.951   4.0764   20.894   3.5821   29.925   6.2880   16.554   4.3585   52.582   5.9792   39.320   5.5424 13.26204 8.152828 
1 1 1   19    6   33 o   20.126   5.4208   3.7901   2.9715   5.2226   4.7367   2.8605   3.8157   22.002   8.1348   18.249   7.1671 3.752998 10.84168 
1 1 1   19    6   34 o   36.744   5.4187   16.493   3.8938   11.744   5.8291   20.319   5.2324   30.511   8.9662   42.977   6.0874 -12.46578 10.83740 
1 1 1   19    6   35 o   19.888   5.1486   2.6729   2.8869   8.1246   4.6784  -0.6796   3.6687   25.671   8.1363   14.105   6.3113 11.56568 10.29722 
1 1 1   19    6   36 f   24.143   5.2312   6.7576   2.9978   10.686   4.3543   3.2176   4.1334   29.596   7.3745   18.690   7.4215 10.90587 10.46244 
1 1 1   19    6   37 f   50.253   3.8636   28.241   3.6721   29.166   4.5822   26.580   6.1393   52.269   4.3833   48.236   6.3637 4.032883 7.727242 
1 1 1   19    6   38 o   32.873   5.0970   11.870   3.3511   11.870   3.3511  ?   ?    32.873   5.0970  ?   ?       ?      ? 
1 1 1   19    6   39 o   28.110   5.4899   10.410   3.1958   11.231   4.5343   9.5992   4.5050   29.351   7.6481   26.870   7.8779 2.481461 10.97974 
1 1 1   19    6   40 o   25.421   4.7569   8.1661   2.4272   8.6540   3.0377   7.3045   4.0366   27.112   5.7739   23.731   7.5613 3.381451 9.513761 
1 1 1   19    6   41 o   14.642   4.1452   1.9146   1.8519   2.4669   2.3397   0.9883   3.0300   15.260   5.7022   14.023   6.0180 1.236137 8.290455 
1 1 1   19    6   42 o   21.468   5.9692   5.6874   2.6542   5.6874   2.6542  ?   ?    21.468   5.9692  ?   ?       ?      ? 
1 1 1   19    7    0 o  113.905   2.2945  130.322   7.3791  130.322   7.3791  130.322   7.3791  113.905   3.2450  113.905   3.2450 -0.000000 0.000000 
1 1 1   19    7    1 o   58.902   2.3825   34.814   2.8050   36.515   4.0323   33.218   3.9045   60.297   3.3437   57.507   3.3948 2.790371 4.764954 
1 1 1   19    7    2 o   83.552   2.2626   70.094   3.7789   70.275   5.2642   69.902   5.4280   83.668   3.1459   83.435   3.2528 0.2332687 4.525179 
1 1 1   19    7    3 o   68.536   2.4979   46.824   3.3514   45.425   4.2896   49.017   5.3693   67.263   3.1887   69.809   3.8457 -2.545883 4.995759 
1 1 1   19    7    4 o   53.746   2.9132   29.032   3.1281   30.958   4.5224   27.265   4.3314   55.456   4.0775   52.036   4.1619 3.420116 5.826449 
1 1 1   19    7    5 o   63.134   2.5815   40.028   3.1879   39.846   4.0972   40.307   5.0749   62.988   3.2524   63.281   4.0099 -0.2931709 5.163055 
1 1 1   19    7    6 o   84.624   2.7737   72.096   4.6927   74.271   6.6302   69.913   6.6427   85.912   3.8587   83.336   3.9855 2.576035 5.547400 
1 1 1   19    7    7 o   20.595   4.5520   4.4590   2.0623   2.4755   3.8756   5.2425   2.4358   18.881   7.2629   22.309   5.4893 -3.428503 9.103978 
1 1 1   19    7    8 f  102.336   2.5512  104.972   5.1109  107.223   8.1445  103.509   6.5642  103.177   3.9469  101.494   3.2338 1.682716 5.102478 
1 1 1   19    7    9 o   88.144   2.4983   77.456   4.3344   82.097   6.8426   74.346   5.6015   90.288   3.7893   85.999   3.2567 4.288879 4.996501 
1 1 1   19    7   10 f  136.390   2.3858  187.244   6.5041  192.028   9.1232  182.299   9.2751  138.180   3.3012  134.600   3.4454 3.580170 4.771663 
1 1 1   19    7   11 o   32.812   3.4919   10.020   2.1455   8.5693   2.5490   13.543   3.9733   29.120   4.3768   36.504   5.4422 -7.384174 6.983844 
1 1 1   19    7   12 o   41.726   3.6733   19.641   2.5566   21.995   3.0599   14.197   4.6528   46.755   3.2722   36.698   6.5777 10.05694 7.346639 
1 1 1   19    7   13 o   51.610   2.4520   26.927   2.5087   27.654   3.3605   26.013   3.7706   52.426   3.2050   50.794   3.7116 1.631916 4.903900 
1 1 1   19    7   14 o  114.786   2.2784  132.286   5.2227  122.911   7.1966  142.717   7.5910  110.493   3.2566  119.079   3.1874 -8.586647 4.556861 
1 1 1   19    7   15 o   31.655   3.1145   10.219   1.9428   10.566   2.5651   9.7525   2.9755   32.328   3.9673   30.981   4.8021 1.346710 6.228910 
1 1 1   19    7   16 o   41.155   2.7503   17.017   2.2566   15.468   3.0607   18.862   3.3401   39.113   3.9126   43.197   3.8662 -4.083874 5.500538 
1 1 1   19    7   17 o   18.600   4.0598   3.4792   1.6779   2.7063   2.2974   4.3627   2.4563   16.836   5.7143   20.363   5.7686 -3.526793 8.119697 
1 1 1   19    7   18 o   64.901   2.3819   42.464   3.0868   41.900   4.2350   43.103   4.5086   64.455   3.2852   65.346   3.4498 -0.8907928 4.763778 
1 1 1   19    7   19 o   34.903   3.0460   12.475   2.0960   13.064   2.7823   11.701   3.1872   35.916   3.8733   33.890   4.7022 2.026093 6.092075 
1 1 1   19    7   20 o   25.915   4.1989   7.3900   2.1848   4.9421   3.3649   9.1741   2.8727   21.839   6.8981   29.990   4.7893 -8.151134 8.397711 
1 1 1   19    7   21 o   24.063   3.7733   6.2921   1.8040   7.7282   2.4027   4.4367   2.7311   27.560   4.3590   20.565   6.1604 6.995119 7.546605 
1 1 1   19    7   22 o  103.939   2.5942  108.717   5.3417  114.693   8.2231  104.355   7.0259  106.318   3.8672  101.560   3.4590 4.758034 5.188484 
1 1 1   19    7   23 o   29.103   4.6473   9.1736   2.6213   9.0073   3.4539   9.3996   4.0254   28.889   6.1601   29.317   6.9601 -0.4283276 9.294609 
1 1 1   19    7   24 o   19.476   4.3158   4.0641   1.9360   5.1181   2.4197   2.1888   3.2275   21.801   5.5370   17.152   6.6216 4.648340 8.631543 
1 1 1   19    7   25 o   44.795   2.6736   20.413   2.3760   17.120   3.2781   24.059   3.4489   40.943   4.0032   48.646   3.5449 -7.702469 5.347105 
1 1 1   19    7   26 o   34.877   5.1258   12.617   3.5755   12.617   3.5755  ?   ?    34.877   5.1258  ?   ?       ?      ? 
1 1 1   19    7   27 o   43.407   10.300   0.0000   0.0000  ?   ?    22.594   8.8193  ?   ?    43.407   10.300      ?      ? 
1 1 1   19    7   28 o   19.463   4.7858   3.7498   2.2765   3.2413   3.0459   4.3935   3.4266   18.357   6.5508   20.568   6.9787 -2.210739 9.571550 
1 1 1   19    7   29 o   46.941   4.1598   23.861   3.6205   24.719   4.4285   22.132   6.2871   48.806   4.5369   45.077   6.9737 3.728504 8.319665 
1 1 1   19    7   30 o   38.366   4.1595   15.219   3.1094   13.398   3.8995   18.398   5.1525   35.496   5.4929   41.235   6.2477 -5.739159 8.318962 
1 1 1   19    7   31 o   28.410   4.9002   9.5802   2.7482   10.816   3.5018   7.5979   4.4344   31.306   5.8107   25.514   7.8919 5.791183 9.800368 
1 1 1   19    7   32 o   15.666   4.6282   1.1768   2.3631   1.8484   2.8755  -0.2203   4.1473   15.745   6.2096   15.586   6.8645 0.1588898 9.256426 
1 1 1   19    7   33 o   19.444   4.5470   2.6040   2.4471  -1.3991   3.2240   8.0442   3.7585   12.687   5.7733   26.200   7.0263 -13.51278 9.093994 
1 1 1   19    7   34 o   13.899   4.1488  -0.0066   2.1843   2.2773   2.7895  -3.6264   3.5119   16.142   6.1750   11.657   5.5424 4.485052 8.297514 
1 1 1   19    7   35 o   36.583   4.5275   15.251   3.0999   15.297   3.9001   15.172   5.1086   37.574   5.1898   35.591   7.4203 1.983177 9.055065 
1 1 1   19    7   36 f   20.077   7.4299   0.0000   0.0000  ?   ?    4.4291   3.9532  ?   ?    20.077   7.4299      ?      ? 
1 1 1   19    7   37 o   18.997   7.6526   3.3123   4.4716   3.3123   4.4716  ?   ?    18.997   7.6526  ?   ?       ?      ? 
1 1 1   19    7   38 o   23.698   8.2186   7.2335   4.7644   7.2335   4.7644  ?   ?    23.698   8.2186  ?   ?       ?      ? 
1 1 1   19    7   39 o   19.345   7.2965   0.0000   0.0000  ?   ?    4.3741   3.8495  ?   ?    19.345   7.2965      ?      ? 
1 1 1   19    7   40 o   13.747   4.3093  -0.0144   2.3768  -1.0019   3.6128   0.7390   3.1559   13.325   6.0761   14.169   6.1123 -0.8441629 8.618556 
1 1 1   19    7   41 o   28.280   5.2736   10.968   3.1089   8.4261   4.5279   13.235   4.2763   24.371   8.0221   32.188   6.8475 -7.816973 10.54717 
1 1 1   19    7   42 o   10.214   4.9344  -3.6446   3.0509  -3.6446   3.0509  ?   ?    10.214   4.9344  ?   ?       ?      ? 
1 1 1   19    8    0 o   84.746   2.2476   72.267   5.3709   72.267   5.3709   72.267   5.3709   84.746   3.1786   84.746   3.1786 -0.000000 0.000000 
1 1 1   19    8    1 o  120.726   2.3377  146.394   5.6443  147.418   7.9770  145.368   7.9876  121.151   3.2922  120.301   3.3198 0.8497162 4.675411 
1 1 1   19    8    2 o   33.201   2.9761   11.135   1.9685   12.209   2.7759   10.048   2.7919   34.829   3.9851   31.574   4.4212 3.255043 5.952148 
1 1 1   19    8    3 f   96.724   2.7410   94.122   5.3022   95.437   7.5425   92.838   7.4551   97.392   3.8722   96.056   3.8806 1.336525 5.482094 
1 1 1   19    8    4 f   38.516   3.2418   15.070   2.4711   17.531   3.4913   12.599   3.4979   41.718   4.1845   35.314   4.9526 6.403450 6.483676 
1 1 1   19    8    5 o  104.014   2.4831  107.557   5.0634  102.992   6.4831  114.697   8.1076  101.262   3.2012  106.766   3.7969 -5.504120 4.966285 
1 1 1   19    8    6 o   83.470   3.1535   71.281   4.6822   68.094   8.8680   72.513   5.5133   81.985   5.4083   84.955   3.2448 -2.970345 6.307062 
1 1 1   19    8    7 o   80.632   3.3528   66.186   4.5467   64.790   9.4203   66.610   5.1914   79.842   5.8993   81.421   3.1880 -1.578308 6.705610 
1 1 1   19    8    8 o   25.510   3.9983   6.9189   1.9705   6.4256   3.0322   7.2794   2.5925   24.638   6.1630   26.382   5.0953 -1.743568 7.996508 
1 1 1   19    8    9 o   61.572   2.7463   38.975   3.2550   35.152   5.2323   41.388   4.1573   58.986   4.4352   64.158   3.2399 -5.171970 5.492548 
1 1 1   19    8   10 o   19.563   4.0320   3.9825   1.6940   4.6994   2.3298   3.1785   2.4674   21.111   5.4736   18.015   5.9219 3.096296 8.064040 
1 1 1   19    8   11 o  109.919   2.6515  123.313   5.6161  127.883   7.1285  115.835   9.1187  112.764   3.1608  107.074   4.2582 5.690506 5.303096 
1 1 1   19    8   12 f   43.421   3.1246   19.979   2.5220   21.987   3.1433   16.351   4.2252   46.734   3.3630   40.109   5.2672 6.625523 6.249254 
1 1 1   19    8   13 o   50.235   2.8352   24.765   2.7368   23.041   3.3765   28.065   4.6727   47.816   3.5307   52.655   4.4372 -4.838238 5.670475 
1 1 1   19    8   14 o   55.780   2.4598   31.332   2.7318   30.987   3.6831   31.754   4.0731   55.459   3.3205   56.101   3.6301 -0.6418800 4.919698 
1 1 1   19    8   15 o   48.611   2.5037   23.753   2.4080   23.243   3.1656   24.454   3.7095   48.023   3.2959   49.200   3.7698 -1.176281 5.007459 
1 1 1   19    8   16 o   47.057   2.6089   22.552   2.4313   24.186   3.2978   20.607   3.5985   48.978   3.3666   45.135   3.9864 3.842976 5.217759 
1 1 1   19    8   17 f   15.357   3.5963   2.0333   1.4941   3.8119   1.9266  -0.6510   2.3668   19.000   5.0012   11.714   5.1692 7.286488 7.192527 
1 1 1   19    8   18 o   70.609   2.3132   50.182   3.2629   47.499   4.4923   53.178   4.7472   68.616   3.2735   72.602   3.2693 -3.986404 4.626452 
1 1 1   19    8   19 o   62.825   2.7216   39.605   3.3760   42.212   5.2757   37.797   4.3933   64.509   4.0892   61.140   3.5928 3.368256 5.443270 
1 1 1   19    8   20 o   82.301   2.3366   68.401   3.8319   68.475   5.2031   68.312   5.6646   82.385   3.1578   82.218   3.4449 0.1670761 4.673230 
1 1 1   19    8   21 o   19.243   4.2038   3.9237   1.8302   4.8715   2.3103   2.3264   2.9991   21.369   5.4002   17.117   6.4440 4.252481 8.407595 
1 1 1   19    8   22 o   55.388   2.7764   31.114   3.0729   32.842   4.4459   29.533   4.2522   56.863   3.9093   53.914   3.9435 2.948162 5.552822 
1 1 1   19    8   23 o   88.965   2.6994   79.628   4.5824   77.610   5.6551   83.486   7.8196   87.556   3.2294   90.373   4.3263 -2.816689 5.398713 
1 1 1   19    8   24 o   22.492   4.2739   5.5663   1.8808   5.8864   2.2526   4.8295   3.4174   23.484   4.9507   21.500   6.9681 1.984034 8.547713 
1 1 1   19    8   25 o   12.630   3.7388   0.2982   1.5917  -0.2787   2.1524   0.9946   2.3647   11.477   5.0004   13.783   5.5598 -2.306098 7.477663 
1 1 1   19    8   26 o   57.009   4.0507   31.363   4.2315   27.806   4.9551   40.945   8.1321   51.896   4.7741   62.123   6.5452 -10.22663 8.101306 
1 1 1   19    8   27 o   19.309   7.0401   0.0000   0.0000  ?   ?    3.5015   3.5345  ?   ?    19.309   7.0401      ?      ? 
1 1 1   19    8   28 o   34.671   4.2418   12.556   2.8124   8.9015   3.6842   17.659   4.3539   28.287   6.6223   41.054   5.3025 -12.76745 8.483590 
1 1 1   19    8   29 o   51.754   3.4323   27.852   3.5302   26.684   4.6967   29.368   5.3522   50.612   4.6400   52.897   5.0590 -2.285728 6.864610 
1 1 1   19    8   30 o   14.641   4.1034  -0.3896   2.1907   3.8086   3.0179  -5.0661   3.1851   19.104   6.5490   10.179   4.9457 8.924364 8.206724 
1 1 1   19    8   31 o   20.454   4.8812   4.3278   2.3938   3.0334   3.2021   5.9677   3.6042   17.973   6.6799   22.934   7.1192 -4.960144 9.762371 
1 1 1   19    8   32 o   48.365   3.4377   24.771   3.3148   24.879   4.5222   24.647   4.8731   48.591   4.6533   48.140   5.0614 0.4513855 6.875430 
1 1 1   19    8   33 o   25.275   4.9592   7.6479   2.6482   8.9858   3.4717   5.7860   4.0955   28.047   6.3378   22.504   7.6295 5.542913 9.918500 
1 1 1   19    8   34 o   23.429   5.0556   5.9840   2.5939   4.1223   3.3072   8.9594   4.1810   19.520   6.8399   27.338   7.4467 -7.818453 10.11125 
1 1 1   19    8   35 o   43.643   4.5705   21.550   3.9810   23.410   5.7231   19.807   5.5413   45.614   6.2734   41.673   6.6485 3.941059 9.141024 
1 1 1   19    8   36 o   41.510   4.0958   19.062   3.2555   18.626   4.0542   19.853   5.4622   41.472   4.8879   41.548   6.5734 -0.7585907E-01 8.191543 
1 1 1   19    8   37 o   27.552   6.3233   8.9320   3.4125   8.9320   3.4125  ?   ?    27.552   6.3233  ?   ?       ?      ? 
1 1 1   19    8   38 o   25.673   4.7400   9.0158   2.7546   11.419   3.2919   3.4018   5.0312   32.120   5.1244   19.226   7.9756 12.89347 9.479971 
1 1 1   19    8   39 o   22.736   5.6239   6.7214   3.1383   5.8401   4.1628   7.8819   4.7766   21.410   7.6565   24.062   8.2395 -2.651829 11.24773 
1 1 1   19    8   40 o   31.646   4.6647   13.403   2.7899   16.009   3.4830   8.7367   4.6603   38.140   4.5660   25.151   8.1358 12.98928 9.329487 
1 1 1   19    8   41 o   37.341   4.0733   16.046   2.9645   14.760   3.7428   18.211   4.8564   35.890   5.2142   38.792   6.2594 -2.901951 8.146669 
1 1 1   19    8   42 o   13.996   4.3381   0.5764   2.2452   1.5808   3.7184   0.0000   2.8166   15.455   6.6505   12.537   5.5719 2.917678 8.676124 
1 1 1   19    9    0 o   12.883   4.9583   2.3930   2.5187   2.3930   2.5187   2.3930   2.5187   12.883   7.0121   12.883   7.0121 -0.000000 0.000000 
1 1 1   19    9    1 o  116.386   2.5725  134.900   5.8772  129.665   7.5508  142.947   9.3612  113.603   3.3233  119.169   3.9277 -5.565781 5.144999 
1 1 1   19    9    2 o  152.613   2.7639  234.932   8.2559  236.887   10.660  232.000   13.051  153.514   3.4719  151.712   4.3014 1.801193 5.527731 
1 1 1   19    9    3 o   68.756   2.7931   47.597   3.8390   49.595   5.4585   45.641   5.4003   70.191   3.8883   67.321   4.0108 2.869965 5.586185 
1 1 1   19    9    4 o   70.311   2.5580   49.729   3.5139   49.737   4.5115   49.718   5.6025   70.362   3.2059   70.261   3.9869 0.1012573 5.116036 
1 1 1   19    9    5 o  106.446   2.4913  111.798   5.2261  126.414   8.2903  102.159   6.7322  112.078   3.6984  100.813   3.3389 11.26527 4.982666 
1 1 1   19    9    6 o  184.621   3.6628  336.989   11.872  362.796   23.629  328.275   13.731  188.689   6.2615  180.553   3.8024 8.136642 7.325554 
1 1 1   19    9    7 o   54.987   3.1429   29.255   3.1517   33.684   5.9870   27.558   3.7068   57.646   5.1929   52.329   3.5418 5.316147 6.285789 
1 1 1   19    9    8 o   69.462   2.5654   48.168   3.5381   51.943   5.4078   45.342   4.6783   71.803   3.7658   67.121   3.4850 4.681953 5.130895 
1 1 1   19    9    9 o  143.371   2.4361  206.965   6.9829  211.787   9.8361  202.066   9.9151  145.070   3.3901  141.672   3.4993 3.397552 4.872183 
1 1 1   19    9   10 o   93.849   2.5922   89.738   4.6998   92.815   5.9818   84.774   7.5971   96.075   3.1131   91.624   4.1458 4.450699 5.184486 
1 1 1   19    9   11 o   37.691   3.2342   14.682   2.3251   15.488   2.9302   13.311   3.8207   39.193   3.7381   36.188   5.2789 3.004616 6.468450 
1 1 1   19    9   12 o   58.050   2.8016   34.459   3.0701   35.403   3.7940   32.668   5.2252   59.314   3.1982   56.787   4.6007 2.527111 5.603135 
1 1 1   19    9   13 o   59.609   2.6402   34.058   3.0206   29.935   3.6973   42.333   5.2380   54.505   3.3917   64.713   4.0471 -10.20766 5.280460 
1 1 1   19    9   14 o   45.568   2.6672   20.931   2.4133   20.615   3.2149   21.338   3.6527   45.200   3.5563   45.935   3.9760 -0.7349930 5.334389 
1 1 1   19    9   15 o   25.967   3.8172   7.1626   1.9141   7.7529   2.4811   6.2949   3.0082   27.643   4.4878   24.292   6.1762 3.351412 7.634465 
1 1 1   19    9   16 o   34.959   2.9403   12.277   2.0449   10.680   2.7669   14.199   3.0356   32.464   4.2616   37.455   4.0523 -4.991528 5.880664 
1 1 1   19    9   17 o   56.008   2.4417   31.606   2.7319   30.371   3.7545   32.995   3.9826   54.853   3.4223   57.164   3.4835 -2.311310 4.883369 
1 1 1   19    9   18 f   76.402   2.3195   58.688   3.5361   53.572   4.8502   64.494   5.1665   72.850   3.3289   79.954   3.2310 -7.103523 4.639023 
1 1 1   19    9   19 o   38.659   3.2083   15.320   2.4472   14.490   3.7202   15.953   3.2491   37.667   4.9384   39.651   4.0971 -1.984215 6.416676 
1 1 1   19    9   20 f   63.703   2.3614   40.671   2.9951   35.990   4.0497   46.324   4.4499   59.678   3.3930   67.728   3.2852 -8.050091 4.722761 
1 1 1   19    9   21 o   36.785   3.7846   14.878   2.5461   10.701   3.9211   17.924   3.3480   31.558   6.4354   42.013   3.9846 -10.45471 7.569134 
1 1 1   19    9   22 o   55.180   2.5601   31.154   2.7847   32.720   3.6989   29.106   4.2309   56.870   3.2521   53.490   3.9549 3.379940 5.120258 
1 1 1   19    9   23 o  109.526   2.5902  120.586   5.5103  116.490   6.9527  127.504   9.0358  107.244   3.2415  111.807   4.0408 -4.563293 5.180307 
1 1 1   19    9   24 o   43.884   3.0982   19.903   2.6038   20.350   3.2685   19.128   4.3079   44.725   3.6539   43.042   5.0043 1.683247 6.196303 
1 1 1   19    9   25 o   44.085   3.4113   19.867   2.9832   18.533   3.9289   21.682   4.5844   42.411   4.6320   45.759   5.0093 -3.347988 6.822660 
1 1 1   19    9   26 o   48.130   5.2685   24.490   4.8099   17.641   6.2686   34.296   7.5002   39.496   8.2086   56.763   6.6066 -17.26681 10.53702 
1 1 1   19    9   27 o   51.061   3.0666   27.028   3.1147   25.069   4.5288   28.787   4.2907   49.196   4.6028   52.925   4.0536 -3.728230 6.133263 
1 1 1   19    9   28 o   27.116   5.5007   6.4441   2.8468   13.516   5.8948   4.2933   3.2510   33.976   8.6501   20.256   6.7975 13.71992 11.00135 
1 1 1   19    9   29 o   28.250   5.7208   9.4444   3.3405   8.4513   5.7105   9.9611   4.1186   26.930   9.0090   29.570   7.0531 -2.640108 11.44154 
1 1 1   19    9   30 o   25.871   4.7629   7.7047   2.4849   8.2932   3.2792   6.9111   3.8083   27.196   6.1693   24.546   7.2580 2.649647 9.525708 
1 1 1   19    9   31 o   25.836   4.6570   7.4716   2.3680   6.9835   3.0188   8.2524   3.8180   24.921   6.0982   26.751   7.0401 -1.830591 9.313972 
1 1 1   19    9   32 o   18.045   4.6371   3.0994   2.1731   2.1588   2.8900   4.3232   3.2963   16.141   6.2587   19.949   6.8440 -3.808043 9.274273 
1 1 1   19    9   33 o   34.453   4.2295   13.764   2.7247   16.914   3.6497   9.7967   4.0954   40.029   4.5588   28.878   7.1253 11.15025 8.458913 
1 1 1   19    9   34 o   64.255   3.8507   47.133   4.5450   52.444   5.6728   37.613   7.5954   70.758   4.0085   57.751   6.5759 13.00702 7.701363 
1 1 1   19    9   35 o   22.026   5.4883   5.7399   3.0502   6.7452   3.9417   4.2395   4.8156   23.601   7.4671   20.451   8.0453 3.149778 10.97655 
1 1 1   19    9   36 o   13.244   4.0997  -0.5317   2.2106   1.5531   2.9169  -3.3447   3.3883   15.060   6.1362   11.428   5.4386 3.631873 8.199486 
1 1 1   19    9   37 o   18.389   6.5623   3.7126   3.0566   3.7126   3.0566  ?   ?    18.389   6.5623  ?   ?       ?      ? 
1 1 1   19    9   38 o   30.093   5.3777   11.691   3.3667   15.815   4.8529   7.8641   4.6747   35.859   7.0169   24.326   8.1511 11.53268 10.75532 
1 1 1   19    9   39 o   14.790   4.5520   0.7156   2.5169   0.3803   3.7270   0.9968   3.4126   14.721   6.4928   14.858   6.3818 -0.1366825 9.104055 
1 1 1   19    9   40 o   13.278   4.2120  -0.0740   2.1328  -0.2075   2.5315   0.2527   3.9592   11.859   5.2761   14.698   6.5671 -2.839465 8.424033 
1 1 1   19    9   41 o   17.748   4.6448   3.5002   2.1647   2.6039   2.7859   4.8661   3.4391   15.874   6.1470   19.623   6.9650 -3.748822 9.289604 
1 1 1   19    9   42 o   16.868   4.5277   3.2503   2.1614   4.2488   2.9403   2.0764   3.1880   18.384   6.4486   15.352   6.3575 3.031978 9.055496 
1 1 1   19   10    0 o   18.912   5.4156   5.0299   2.8210   5.0299   2.8210   5.0299   2.8210   18.912   7.6588   18.912   7.6588 -0.000000 0.000000 
1 1 1   19   10    1 o   36.413   3.4574   14.507   2.2696   18.866   3.0578   9.1602   3.3868   43.310   3.5302   29.517   5.9458 13.79212 6.914791 
1 1 1   19   10    2 o  100.220   2.7743  101.156   5.5604  102.698   7.9022   99.644   7.8257  100.978   3.9128   99.461   3.9340 1.516312 5.548590 
1 1 1   19   10    3 o   27.683   4.1762   8.0798   2.2410   8.1559   3.2459   8.0105   3.0979   27.793   6.0096   27.573   5.8005 0.2193737 8.352344 
1 1 1   19   10    4 o   53.760   2.6540   28.685   2.8096   31.410   4.4526   26.882   3.6217   55.827   3.9879   51.693   3.5031 4.134502 5.308007 
1 1 1   19   10    5 o   35.446   3.1205   12.729   2.1438   12.519   3.4754   12.858   2.7238   35.165   4.9416   35.727   3.8119 -0.5622520 6.240932 
1 1 1   19   10    6 o  124.993   3.2670  157.804   7.1298  158.328   14.071  157.623   8.2701  124.795   5.6376  125.191   3.3030 -0.3959122 6.533906 
1 1 1   19   10    7 o   63.851   3.3448   40.872   3.7465   42.086   7.3876   40.451   4.3470   64.302   5.7445   63.400   3.4283 0.9019051 6.689691 
1 1 1   19   10    8 o  147.073   2.4371  217.678   7.1676  213.412   10.038  222.116   10.237  145.603   3.4472  148.543   3.4460 -2.939865 4.874193 
1 1 1   19   10    9 o   71.635   2.3254   51.633   3.3315   50.984   4.6946   52.291   4.7285   71.181   3.2976   72.090   3.2796 -0.9090500 4.650827 
1 1 1   19   10   10 f   95.889   2.5917   92.538   4.8160   92.111   6.0939   93.248   7.8600   95.687   3.1843   96.090   4.0899 -0.4026871 5.183372 
1 1 1   19   10   11 o   68.419   2.6990   46.587   3.5878   44.633   4.5205   49.912   5.8974   66.572   3.3952   70.267   4.1964 -3.695389 5.397927 
1 1 1   19   10   12 o   57.069   2.4730   32.651   2.8113   30.935   3.7759   34.787   4.2112   55.407   3.4074   58.731   3.5851 -3.324478 4.946059 
1 1 1   19   10   13 o   59.847   2.7757   35.970   3.1527   35.460   3.8762   36.966   5.4193   59.324   3.2669   60.370   4.4883 -1.046112 5.551394 
1 1 1   19   10   14 o   23.428   4.4670   5.6498   1.9682   5.4884   2.2985   6.0934   3.8111   22.768   5.1651   24.087   7.2896 -1.318886 8.934011 
1 1 1   19   10   15 o   36.619   2.8349   13.354   2.0596   11.799   2.7159   15.460   3.1596   34.153   3.9761   39.086   4.0419 -4.933300 5.669781 
1 1 1   19   10   16 o   82.652   2.3067   69.031   3.8039   71.840   5.2734   65.984   5.4923   84.437   3.1227   80.867   3.3959 3.570160 4.613381 
1 1 1   19   10   17 o   30.197   3.2131   9.2813   1.9320   9.3226   2.6166   9.2318   2.8648   30.296   4.3184   30.099   4.7590 0.1976299 6.426294 
1 1 1   19   10   18 o   59.361   2.9313   36.590   3.3773   31.613   5.2327   40.143   4.4215   55.697   4.6974   63.024   3.5078 -7.326622 5.862626 
1 1 1   19   10   19 o   87.002   2.2840   76.315   3.9675   74.990   5.4341   77.827   5.8061   86.213   3.1515   87.790   3.3068 -1.576668 4.568048 
1 1 1   19   10   20 o   50.730   2.5871   26.225   2.5906   27.198   3.4377   24.947   3.9411   51.883   3.3129   49.578   3.9746 2.304699 5.174273 
1 1 1   19   10   21 o   30.963   3.8564   9.7301   2.3061   12.294   3.6291   7.9938   2.9865   34.573   5.2485   27.353   5.6516 7.220385 7.712810 
1 1 1   19   10   22 o   58.918   2.8904   34.477   3.1677   32.969   3.7965   37.933   5.7470   57.046   3.3276   60.790   4.7270 -3.744061 5.780797 
1 1 1   19   10   23 o   69.915   2.7211   51.073   3.5975   54.235   4.5026   45.491   5.9825   73.215   3.0749   66.616   4.4903 6.598572 5.442242 
1 1 1   19   10   24 f   40.804   2.7551   17.151   2.2121   17.999   2.9256   16.020   3.3800   42.077   3.4765   39.532   4.2751 2.545200 5.510169 
1 1 1   19   10   25 o   73.067   3.0211   53.763   4.3147   50.285   5.4740   59.468   7.0112   70.159   3.9011   75.976   4.6141 -5.817711 6.042222 
1 1 1   19   10   26 o   74.197   3.3301   57.290   4.6226   56.098   8.0516   57.876   5.6458   73.157   5.5030   75.238   3.7519 -2.081123 6.660299 
1 1 1   19   10   27 o   72.527   2.8897   53.819   4.1810   49.442   5.6931   58.945   6.1601   69.332   4.1056   75.722   4.0676 -6.389915 5.779403 
1 1 1   19   10   28 o   89.499   3.6243   84.950   5.6050   82.001   11.041   85.973   6.5055   87.350   6.3202   91.648   3.5492 -4.298683 7.248556 
1 1 1   19   10   29 o   41.826   3.4734   18.378   2.9047   18.735   4.1694   18.042   4.0489   42.209   4.9390   41.442   4.8850 0.7667198 6.946712 
1 1 1   19   10   30 o   70.351   3.1161   51.611   4.3598   51.021   5.8523   52.348   6.5354   70.051   4.1772   70.652   4.6251 -0.6008072 6.232199 
1 1 1   19   10   31 o   35.664   4.0893   13.996   2.7697   14.492   3.5878   13.265   4.3572   37.055   4.8411   34.273   6.5918 2.782642 8.178543 
1 1 1   19   10   32 o   66.886   3.1537   47.496   4.1785   51.719   5.7255   42.685   6.1120   70.377   4.0677   63.396   4.8205 6.981266 6.307420 
1 1 1   19   10   33 o   27.684   4.5777   8.5217   2.4933   6.3875   3.2549   11.552   3.8785   23.487   6.6362   31.880   6.3073 -8.392784 9.155414 
1 1 1   19   10   34 o   21.512   5.3196   5.2918   2.8272   4.9759   3.9431   5.6260   4.0557   21.019   7.4582   22.005   7.5874 -0.9858818 10.63924 
1 1 1   19   10   35 o   34.288   4.8722   14.898   3.2171   19.429   4.2469   8.7966   4.9279   42.321   5.0175   26.256   8.3534 16.06485 9.744473 
1 1 1   19   10   36 o   14.463   6.2254   0.5914   3.2600   0.5914   3.2600  ?   ?    14.463   6.2254  ?   ?       ?      ? 
1 1 1   19   10   37 o   27.279   5.0394   9.2012   2.7319   9.2935   3.4601   9.0484   4.4514   27.989   6.3289   26.570   7.8440 1.419050 10.07885 
1 1 1   19   10   38 o   26.908   5.7179   9.6140   3.3156   11.478   5.0325   8.1846   4.4074   29.036   8.2670   24.781   7.9015 4.254787 11.43578 
1 1 1   19   10   39 o   23.717   5.4477   6.9917   3.1095   10.597   4.6280   4.0245   4.1984   28.297   7.8867   19.138   7.5173 9.158651 10.89541 
1 1 1   19   10   40 o   10.890   3.7009  -3.0398   2.2155  -2.6430   2.7176  -3.8261   3.8257   10.135   4.8379   11.645   5.6019 -1.510064 7.401815 
1 1 1   19   10   41 o   15.923   4.3561   2.0467   2.2231   4.6696   3.0248  -1.0346   3.2784   19.337   6.5567   12.510   5.7369 6.826717 8.712244 
1 1 1   19   11    0 o   64.423   2.7981   42.134   5.0588   42.134   5.0588   42.134   5.0588   64.423   3.9570   64.423   3.9570 -0.000000 0.000000 
1 1 1   19   11    1 f  128.657   2.9020  166.962   7.4663  170.027   10.557  163.894   10.561  129.849   4.0649  127.465   4.1428 2.384003 5.804017 
1 1 1   19   11    2 o   70.583   3.0588   48.898   3.8551   53.433   7.5007   47.270   4.4942   72.602   5.1657   68.564   3.2773 4.037239 6.117587 
1 1 1   19   11    3 o   92.747   3.2353   88.919   5.1372   83.110   10.248   90.869   5.9370   90.410   5.6675   95.084   3.1220 -4.673859 6.470529 
1 1 1   19   11    4 o   32.482   3.2735   10.418   2.0940   12.137   3.3368   9.3007   2.6895   34.626   4.8184   30.339   4.4324 4.286674 6.546968 
1 1 1   19   11    5 o   38.631   3.1943   15.557   2.3834   12.786   3.6716   17.574   3.1332   35.500   5.1712   41.762   3.7513 -6.261219 6.388587 
1 1 1   19   11    6 o  113.981   2.6468  134.038   5.8389  116.684   9.1489  145.964   7.5844  107.479   4.2561  120.483   3.1475 -13.00407 5.293508 
1 1 1   19   11    7 o   81.585   2.5028   66.356   4.0189   70.760   6.3529   63.418   5.1892   83.776   3.7916   79.394   3.2680 4.381935 5.005580 
1 1 1   19   11    8 o   19.133   4.1392   3.7437   1.7299   3.5935   2.3890   3.9092   2.5084   18.767   5.7901   19.500   5.9165 -0.7329044 8.278323 
1 1 1   19   11    9 o   48.808   2.6131   23.942   2.5068   18.368   3.4203   30.412   3.6848   42.653   4.0095   54.962   3.3521 -12.30965 5.226130 
1 1 1   19   11   10 o   59.328   2.7772   35.966   3.1716   37.223   4.0179   33.887   5.1662   60.804   3.3040   57.853   4.4649 2.950657 5.554453 
1 1 1   19   11   11 o  100.712   2.6436  102.353   5.1236  102.296   6.4257  102.452   8.4896  100.800   3.1873  100.623   4.2185 0.1775589 5.287261 
1 1 1   19   11   12 o   83.387   2.3038   70.061   3.8318   70.101   5.2314   70.013   5.6283   83.436   3.1349   83.337   3.3768 0.9861755E-01 4.607670 
1 1 1   19   11   13 o   72.097   2.3075   52.194   3.3188   49.916   4.5022   54.905   4.9115   70.391   3.1980   73.803   3.3274 -3.411552 4.615066 
1 1 1   19   11   14 o   87.960   2.6401   78.452   4.4253   79.152   5.4969   77.164   7.4600   88.657   3.1001   87.263   4.2744 1.393776 5.280234 
1 1 1   19   11   15 o   14.232   3.7000   1.0697   1.4397  -0.1928   1.8278   3.1330   2.3366   10.738   4.6422   17.727   5.7629 -6.988956 7.400040 
1 1 1   19   11   16 o   26.065   3.5869   7.0309   1.7833   6.2835   2.3233   8.1027   2.7822   24.403   4.9328   27.727   5.2087 -3.324703 7.173838 
1 1 1   19   11   17 o   77.059   2.2955   59.680   3.5306   55.961   4.8128   64.013   5.1952   74.474   3.2312   79.645   3.2615 -5.170837 4.591067 
1 1 1   19   11   18 f   23.084   4.3394   5.3777   2.0336   7.6039   3.2588   3.9578   2.6025   26.612   6.2269   19.556   6.0454 7.056612 8.678800 
1 1 1   19   11   19 o   21.152   4.0075   4.8749   1.7201   5.4261   2.1809   3.9679   2.7978   22.609   4.9586   19.695   6.2971 2.913404 8.015011 
1 1 1   19   11   20 o   17.954   4.2604   3.0597   1.8472   4.2263   2.6527   1.9615   2.5738   20.082   6.0826   15.827   5.9672 4.255582 8.520827 
1 1 1   19   11   21 o   71.847   2.6632   50.399   3.5846   46.915   4.3018   58.314   6.4838   68.112   3.1579   75.581   4.2892 -7.469894 5.326357 
1 1 1   19   11   22 o   45.348   3.1216   20.667   2.5837   20.118   3.0629   22.023   4.8111   44.531   3.4391   46.166   5.2107 -1.635174 6.243267 
1 1 1   19   11   23 o   37.309   3.2680   12.765   2.2267   10.807   2.5890   18.327   4.3642   32.540   3.9782   42.078   5.1859 -9.538422 6.536030 
1 1 1   19   11   24 o   62.403   2.9160   39.601   3.5927   38.209   4.6846   41.591   5.5984   61.181   3.8285   63.624   4.3995 -2.443241 5.832076 
1 1 1   19   11   25 o   43.554   4.6487   20.601   3.8997   17.793   5.6604   23.138   5.3802   40.127   7.3251   46.982   5.7258 -6.855869 9.297392 
1 1 1   19   11   26 o   46.438   3.6467   22.167   3.2518   23.848   5.4932   21.261   4.0347   47.515   5.7805   45.360   4.4474 2.155113 7.293385 
1 1 1   19   11   27 f   71.256   3.0482   52.380   4.3241   52.095   5.8382   52.727   6.4357   71.146   4.1030   71.367   4.5089 -0.2203674 6.096300 
1 1 1   19   11   28 o   55.928   4.5491   36.162   4.2462   29.030   8.2509   38.731   4.9524   50.617   8.1503   61.239   4.0435 -10.62253 9.098176 
1 1 1   19   11   29 o   99.762   2.7807  104.145   5.4576   94.293   8.2419  111.838   7.2832   95.161   4.3305  104.364   3.4893 -9.203896 5.561367 
1 1 1   19   11   30 o   33.232   4.2173   12.258   2.7037   14.133   3.7398   10.204   3.9134   36.516   5.1207   29.947   6.7023 6.569046 8.434622 
1 1 1   19   11   31 o   33.809   4.2491   12.634   2.8064   13.589   3.9783   11.689   3.9595   35.476   5.6070   32.143   6.3861 3.332691 8.498281 
1 1 1   19   11   32 o   38.515   4.4461   17.279   3.1740   20.883   4.2284   12.627   4.8040   44.376   4.7642   32.653   7.5083 11.72313 8.892247 
1 1 1   19   11   33 o   37.893   4.0171   15.310   2.9876   13.817   3.8096   17.695   4.8152   35.745   5.3288   40.041   6.0128 -4.296284 8.034287 
1 1 1   19   11   34 o   32.699   4.9068   12.066   3.2066   18.576   4.9705   7.4244   4.1968   40.752   6.0984   24.646   7.6886 16.10599 9.813515 
1 1 1   19   11   35 o   19.777   4.9497   3.7995   2.6808   0.7032   3.7050   7.2015   3.8836   15.321   6.6162   24.233   7.3636 -8.911952 9.899323 
1 1 1   19   11   36 o   15.513   6.5722   1.1627   3.5338   1.1627   3.5338  ?   ?    15.513   6.5722  ?   ?       ?      ? 
1 1 1   19   11   37 o   32.683   4.8700   13.140   3.0481   13.939   3.8757   11.845   4.9353   35.247   5.4978   30.119   8.0400 5.127899 9.740005 
1 1 1   19   11   38 o   24.449   5.8832   8.0229   3.3959   9.5275   5.3476   7.0061   4.3961   25.905   8.7181   22.993   7.9022 2.912056 11.76644 
1 1 1   19   11   39 o   28.621   5.2338   10.591   2.9869   10.371   3.8823   10.909   4.6757   28.758   6.8403   28.484   7.9235 0.2740746 10.46767 
1 1 1   19   11   40 o   22.241   5.1271   6.5483   2.6058   6.0210   3.5019   7.2025   3.9005   21.422   7.0550   23.059   7.4415 -1.636541 10.25419 
1 1 1   19   11   41 o   16.010   4.6025   2.3809   2.3157   1.7021   3.1974   3.1298   3.3584   15.033   6.3043   16.987   6.7072 -1.954005 9.204985 
1 1 1   19   12    0 o   51.056   2.9212   26.695   4.1646   26.695   4.1646   26.695   4.1646   51.056   4.1312   51.056   4.1312 -0.000000 0.000000 
1 1 1   19   12    1 o  113.563   3.3974  129.306   7.3719  134.989   12.535  126.302   9.1148  115.251   5.4382  111.875   4.0737 3.376488 6.794746 
1 1 1   19   12    2 o   66.388   3.1804   45.334   3.7069   42.938   7.1466   46.216   4.3357   64.985   5.4986   67.791   3.1979 -2.805664 6.360898 
1 1 1   19   12    3 o  100.898   3.1691  104.508   5.5850   99.685   10.872  106.237   6.5095   99.012   5.4904  102.784   3.1666 -3.771957 6.338153 
1 1 1   19   12    4 o   52.611   3.4782   28.985   3.1276   26.236   6.1961   29.925   3.6230   50.688   6.1121   54.534   3.3218 -3.846447 6.956412 
1 1 1   19   12    5 f   89.798   2.5360   80.431   4.4788   85.531   7.0944   77.052   5.7752   92.091   3.8518   87.506   3.2999 4.585587 5.072071 
1 1 1   19   12    6 o   84.050   2.5405   71.403   4.1839   70.017   6.5806   72.344   5.4205   83.297   3.9501   84.803   3.1960 -1.505585 5.081072 
1 1 1   19   12    7 o   30.583   3.7707   10.321   2.1356   6.9858   3.2888   12.752   2.8081   25.621   6.4243   35.545   3.9500 -9.924671 7.541493 
1 1 1   19   12    8 o   34.388   2.8816   11.922   1.9799   11.372   2.7292   12.534   2.8766   33.552   4.0671   35.223   4.0834 -1.670906 5.763272 
1 1 1   19   12    9 o   69.814   2.6181   48.778   3.5521   47.555   4.4931   50.816   5.8007   68.724   3.2690   70.904   4.0905 -2.180138 5.236255 
1 1 1   19   12   10 o   26.675   4.1048   7.2100   2.0117   6.6042   2.4250   8.5468   3.6022   25.060   5.0157   28.290   6.4994 -3.230688 8.209663 
1 1 1   19   12   11 o  129.184   2.3885  168.214   6.1663  167.336   8.5450  169.167   8.9073  128.852   3.3158  129.517   3.4386 -0.6648254 4.776923 
1 1 1   19   12   12 o   65.663   2.3904   43.415   3.1258   42.862   4.2172   44.090   4.6564   65.222   3.2329   66.104   3.5220 -0.8819122 4.780833 
1 1 1   19   12   13 o   52.709   2.4981   27.878   2.6249   26.130   3.5415   30.010   3.9102   50.893   3.4794   54.526   3.5856 -3.633385 4.996252 
1 1 1   19   12   14 o   75.578   2.3354   57.867   3.5102   60.812   4.7977   54.473   5.1492   77.697   3.0874   73.459   3.5049 4.238533 4.670783 
1 1 1   19   12   15 o   31.202   4.0574   9.8999   2.1707   9.5967   2.5105   10.798   4.3211   30.767   4.0799   31.638   7.0145 -0.8706837 8.114718 
1 1 1   19   12   16 o   40.732   2.7818   16.915   2.2212   17.373   2.8924   16.257   3.4676   41.465   3.4878   39.999   4.3346 1.465450 5.563570 
1 1 1   19   12   17 o   68.606   2.6959   47.568   3.6492   48.280   5.6603   47.062   4.7737   68.975   4.1031   68.236   3.4980 0.7396851 5.391771 
1 1 1   19   12   18 o   25.672   3.5708   7.1930   1.7360   8.2663   2.2351   5.5612   2.7560   28.551   3.9142   22.793   5.9735 5.757511 7.141691 
1 1 1   19   12   19 o   42.842   2.6459   18.458   2.2498   17.494   2.9730   19.749   3.4417   41.569   3.5760   44.115   3.9008 -2.546154 5.291893 
1 1 1   19   12   20 o   54.996   2.8597   30.979   3.1085   29.326   4.6960   32.267   4.1471   53.599   4.3807   56.393   3.6770 -2.793625 5.719371 
1 1 1   19   12   21 o   28.040   4.0207   7.2442   1.9650   5.8785   2.2602   11.473   3.9768   23.474   4.9668   32.605   6.3242 -9.131350 8.041401 
1 1 1   19   12   22 o   17.525   4.2512   2.0504   1.6811   0.9201   1.9499   5.3230   3.3178   12.756   5.0873   22.294   6.8125 -9.537712 8.502346 
1 1 1   19   12   23 o   13.017   3.5125   0.8443   1.4539   2.4542   1.8385  -1.8434   2.3755   15.620   5.1118   10.415   4.8187 5.204248 7.024941 
1 1 1   19   12   24 o   34.074   4.2070   12.249   2.6389   11.983   3.2313   12.781   4.5727   34.076   4.7413   34.073   6.9509 0.3356934E-02 8.413976 
1 1 1   19   12   25 o   14.741   4.3334  -2.5319   2.7152   3.5814   3.5699 -10.9218   4.1821   19.473   7.0777   10.008   5.0022 9.465016 8.666888 
1 1 1   19   12   26 o   51.462   3.0272   27.326   3.1115   25.727   4.3989   28.928   4.4019   49.908   4.4070   53.017   4.1514 -3.108902 6.054371 
1 1 1   19   12   27 o   55.030   3.2903   31.370   3.6081   27.882   4.9425   35.350   5.2792   51.710   4.7790   58.350   4.5237 -6.639851 6.580516 
1 1 1   19   12   28 o   26.504   4.7437   8.0376   2.6017   5.3416   3.7163   10.629   3.6436   22.032   7.2677   30.977   6.0985 -8.944782 9.487401 
1 1 1   19   12   29 o   28.949   5.9149   8.7543   3.3547   14.022   6.3727   6.7348   3.9457   33.693   9.2006   24.204   7.4359 9.489115 11.82978 
1 1 1   19   12   30 o   32.039   4.2851   11.419   2.6687   13.271   3.7275   9.4712   3.8224   35.298   5.2801   28.779   6.7504 6.519218 8.570124 
1 1 1   19   12   31 o   47.695   3.3848   24.114   3.2229   24.508   4.7148   23.769   4.4158   47.987   4.9125   47.402   4.6577 0.5846863 6.769601 
1 1 1   19   12   32 o   25.730   4.9278   7.5290   2.5718   6.3409   3.3279   9.2905   4.0524   23.398   6.7424   28.062   7.1885 -4.663900 9.855696 
1 1 1   19   12   33 o   17.753   4.9395   2.7322   2.5907   3.4313   3.4306   1.8045   3.9520   18.490   6.9056   17.016   7.0644 1.473898 9.878920 
1 1 1   19   12   34 o   17.493   4.7573   2.3140   2.2001   1.2443   2.6219   4.8599   4.0450   14.213   5.8088   20.773   7.5355 -6.559876 9.514516 
1 1 1   19   12   35 o   65.910   4.4885   46.518   5.9167   46.518   5.9167  ?   ?    65.910   4.4885  ?   ?       ?      ? 
1 1 1   19   12   36 o   25.434   9.0262   8.6149   5.7756   8.6149   5.7756  ?   ?    25.434   9.0262  ?   ?       ?      ? 
1 1 1   19   12   37 o   31.080   6.0505   13.179   4.0338   17.533   5.8489   9.2286   5.5705   36.496   8.2120   25.663   8.8880 10.83225 12.10094 
1 1 1   19   12   38 o   26.272   5.8222   9.0597   3.5458   5.7765   4.7613   13.148   5.3131   21.438   8.1062   31.105   8.3596 -9.667320 11.64448 
1 1 1   19   12   39 o   15.804   4.6472   1.9576   2.4489   2.8520   3.4266   1.0238   3.5013   16.815   6.7300   14.792   6.4103 2.023425 9.294366 
1 1 1   19   12   40 o   15.330   4.5631   1.7180   2.3851   1.3070   3.4964   2.0756   3.2618   15.028   6.4574   15.632   6.4488 -0.6031389 9.126123 
1 1 1   19   12   41 f   19.346   4.8091   4.8965   2.3798   5.8777   3.0700   3.4189   3.7673   21.233   6.5662   17.459   7.0280 3.773895 9.618115 
1 1 1   19   13    0 o   67.638   3.8258   47.000   7.2276   47.000   7.2276   47.000   7.2276   67.638   5.4105   67.638   5.4105 -0.000000 0.000000 
1 1 1   19   13    1 o   68.535   3.3754   49.113   4.3191   52.326   5.3433   43.057   7.3359   72.050   3.7081   65.019   5.6413 7.030449 6.750875 
1 1 1   19   13    2 o  133.878   2.8751  180.962   7.6984  180.871   10.878  181.054   10.896  133.845   4.0636  133.911   4.0685 -0.6590271E-01 5.750299 
1 1 1   19   13    3 o   53.675   2.8794   29.110   3.0865   28.716   4.4706   29.468   4.2665   53.312   4.1928   54.038   3.9477 -0.7252426 5.758786 
1 1 1   19   13    4 o   92.676   2.5422   87.156   4.6102   83.457   7.2307   89.690   5.9843   90.928   3.9761   94.423   3.1688 -3.495087 5.084356 
1 1 1   19   13    5 o   52.277   2.6639   27.626   2.7397   27.204   4.2599   27.923   3.5777   51.894   4.1044   52.659   3.3970 -0.7651978 5.327834 
1 1 1   19   13    6 o   33.062   4.6378   13.062   2.5323   8.3786   5.1310   14.570   2.9116   28.126   8.4475   37.999   3.8312 -9.873268 9.275669 
1 1 1   19   13    7 o   57.242   3.9231   36.702   3.6026   27.772   7.3861   39.489   4.1267   51.862   7.1209   62.622   3.2949 -10.76065 7.846270 
1 1 1   19   13    8 o   39.219   3.1005   15.462   2.3902   16.211   3.7817   14.963   3.0844   39.963   4.7315   38.475   4.0083 1.488441 6.201083 
1 1 1   19   13    9 o   31.189   4.0946   10.260   2.4573   10.315   3.3730   10.197   3.5872   31.324   5.5847   31.054   5.9895 0.2699986 8.189210 
1 1 1   19   13   10 o   63.574   2.7691   40.528   3.3064   39.896   4.0209   41.849   5.8102   62.931   3.1947   64.217   4.5238 -1.286018 5.538135 
1 1 1   19   13   11 o   93.891   2.2872   88.493   4.2866   83.428   5.8448   94.388   6.3058   90.999   3.2114   96.782   3.2577 -5.782677 4.574489 
1 1 1   19   13   12 o   41.347   2.8831   17.940   2.2956   21.407   3.0828   13.625   3.4395   46.079   3.3451   36.615   4.6968 9.463284 5.766255 
1 1 1   19   13   13 o   40.788   2.6712   17.004   2.1548   18.810   2.9510   14.940   3.1537   43.175   3.4176   38.401   4.1063 4.773712 5.342455 
1 1 1   19   13   14 o   22.237   4.3147   5.3459   1.9742   4.4629   3.1295   5.9297   2.5444   20.873   6.6585   23.601   5.4893 -2.728369 8.629449 
1 1 1   19   13   15 f   74.640   2.6711   54.422   3.7861   50.488   4.6037   62.643   6.6552   70.735   3.2542   78.545   4.2365 -7.810341 5.342101 
1 1 1   19   13   16 o   21.602   4.8185   4.6764   2.3259   3.7011   3.0759   5.9788   3.5543   19.480   6.6119   23.723   7.0109 -4.242838 9.636938 
1 1 1   19   13   17 o   60.122   2.8036   36.793   3.3182   35.911   5.1339   37.426   4.3486   59.421   4.3199   60.823   3.5748 -1.401737 5.607204 
1 1 1   19   13   18 o   28.092   3.4264   8.0742   1.8610   7.5020   2.4173   8.9069   2.9160   27.132   4.4547   29.052   5.2073 -1.920095 6.852790 
1 1 1   19   13   19 o   28.695   3.3976   8.2369   1.8704   6.4415   2.4074   10.971   2.9707   24.622   5.0624   32.769   4.5328 -8.146790 6.795150 
1 1 1   19   13   20 o   69.729   3.1406   50.114   4.3128   52.038   5.6964   47.528   6.6019   71.465   3.9854   67.993   4.8549 3.471680 6.281185 
1 1 1   19   13   21 o   64.532   2.8342   41.660   3.4110   40.270   4.1065   44.751   6.1260   63.045   3.2568   66.020   4.6395 -2.974651 5.668485 
1 1 1   19   13   22 o   21.237   3.8210   5.0539   1.6482   6.0562   2.1211   3.5263   2.6187   23.897   4.6022   18.577   6.1008 5.320843 7.641960 
1 1 1   19   13   23 o   24.081   4.8845   5.8650   2.3147   5.0087   2.7558   7.9166   4.2654   21.507   6.1158   26.655   7.6179 -5.147688 9.769083 
1 1 1   19   13   24 o   16.791   7.1394   0.0000   0.0000  ?   ?    0.6204   4.1959  ?   ?    16.791   7.1394      ?      ? 
1 1 1   19   13   25 o   38.699   3.6412   15.452   2.8005   13.648   3.7299   17.784   4.2400   36.138   5.1607   41.259   5.1382 -5.121403 7.282463 
1 1 1   19   13   26 o   40.169   3.6024   16.831   2.8892   18.247   4.1912   15.549   3.9881   41.803   5.0131   38.534   5.1747 3.268162 7.204788 
1 1 1   19   13   27 o   18.177   4.4154   2.6403   2.1187   0.2138   2.8163   5.8039   3.2158   13.571   5.8122   22.783   6.6483 -9.211848 8.830770 
1 1 1   19   13   28 o   39.162   3.8865   16.246   3.0297   14.264   4.1144   18.593   4.4780   36.509   5.6348   41.816   5.3544 -5.306416 7.773063 
1 1 1   19   13   29 o   24.073   5.7801   6.7319   3.1815   4.2223   6.6698   7.4711   3.6199   22.635   9.2602   25.511   6.9200 -2.875956 11.56017 
1 1 1   19   13   30 o   26.935   4.8844   8.5156   2.6750   6.9242   3.9209   9.9012   3.6587   24.356   7.3985   29.514   6.3790 -5.158466 9.768783 
1 1 1   19   13   31 o   25.709   4.9073   7.7126   2.5940   6.8108   3.6473   8.6358   3.6901   24.156   7.0904   27.263   6.7863 -3.106596 9.814642 
1 1 1   19   13   32 o   29.890   5.0716   11.645   3.0865   14.121   3.7400   6.3576   5.4656   36.232   5.1612   23.549   8.7320 12.68320 10.14325 
1 1 1   19   13   33 o   21.186   5.1356   5.2574   2.7385   2.7190   4.6103   6.6414   3.4041   18.695   7.6820   23.677   6.8180 -4.982670 10.27125 
1 1 1   19   13   34 o   52.715   3.5754   30.256   3.7378   30.449   4.9949   30.011   5.6347   53.201   4.6944   52.230   5.3941 0.9704208 7.150827 
1 1 1   19   13   35 o   33.521   6.9850   13.471   4.5288   13.471   4.5288  ?   ?    33.521   6.9850  ?   ?       ?      ? 
1 1 1   19   13   36 o   16.291   4.7892   1.8858   2.5528   2.7940   3.0479  -0.2484   4.6724   16.843   6.4513   15.739   7.0800 1.103756 9.578384 
1 1 1   19   13   37 o   16.110   5.1245  -0.8896   3.6753   3.1341   5.0861  -5.2865   5.3168   18.710   7.9035   13.511   6.5250 5.198957 10.24895 
1 1 1   19   13   38 o   46.193   5.4123   27.024   4.8799   26.439   7.0689   27.556   6.7448   44.972   8.1597   47.414   7.1128 -2.441437 10.82465 
1 1 1   19   13   39 o   18.944   5.1893   4.0196   2.6695   3.0672   3.2629   5.9475   4.6422   16.887   6.6291   21.001   7.9856 -4.113583 10.37857 
1 1 1   19   13   40 o   11.667   3.9070  -2.7791   2.4702  -1.3518   3.2551  -4.7172   3.7930   12.208   5.6454   11.125   5.4028 1.083156 7.814100 
1 1 1   19   14    0 o   8.9778   4.1887  -0.3029   2.6266  -0.3029   2.6266  -0.3029   2.6266   8.9778   5.9238   8.9778   5.9238 -0.000000 0.000000 
1 1 1   19   14    1 o   67.746   2.7044   46.294   3.6630   47.993   5.2279   44.655   5.1339   68.972   3.7898   66.519   3.8590 2.452599 5.408732 
1 1 1   19   14    2 o   36.648   3.0874   13.819   2.2184   15.138   2.9569   12.122   3.3552   38.733   3.8170   34.564   4.8536 4.168671 6.174758 
1 1 1   19   14    3 o   28.712   3.7486   9.2272   2.0055   11.799   2.6388   5.7107   3.0857   34.189   3.8591   23.235   6.4277 10.95485 7.497189 
1 1 1   19   14    4 o   32.663   3.4275   11.357   2.0868   12.700   2.7050   9.3845   3.2796   35.471   3.8130   29.856   5.6967 5.614948 6.855026 
1 1 1   19   14    5 o  158.346   2.7961  253.071   8.6941  251.970   11.264  254.693   13.674  158.073   3.5629  158.619   4.3103 -0.5456543 5.592265 
1 1 1   19   14    6 f   33.823   3.5442   12.071   2.2527   8.5657   3.1943   15.539   3.1773   28.446   5.8155   39.200   4.0527 -10.75384 7.088388 
1 1 1   19   14    7 o  114.762   3.4031  136.342   6.6654  128.990   13.385  138.766   7.6862  112.170   5.9666  117.355   3.2748 -5.185036 6.806175 
1 1 1   19   14    8 o  164.033   3.8359  272.670   11.926  281.456   20.558  268.214   14.641  165.478   6.2117  162.587   4.5025 2.890884 7.671891 
1 1 1   19   14    9 o   33.114   4.2389   11.828   2.6571   13.427   3.4823   9.5997   4.1108   36.342   4.7911   29.887   6.9941 6.455160 8.477737 
1 1 1   19   14   10 o   41.074   3.1040   17.292   2.5180   15.590   3.7490   18.691   3.3987   39.159   4.7868   42.989   3.9530 -3.830173 6.208046 
1 1 1   19   14   11 o   79.194   2.5696   63.800   4.0369   58.546   5.9382   68.315   5.5046   76.081   3.9025   82.308   3.3439 -6.226341 5.139212 
1 1 1   19   14   12 o   19.503   4.0117   4.0075   1.6941   4.9020   2.2973   2.9411   2.5084   21.478   5.3594   17.528   5.9709 3.949421 8.023402 
1 1 1   19   14   13 o   74.092   2.5914   55.661   3.8082   54.318   5.7280   56.726   5.0981   73.231   3.9109   74.953   3.4009 -1.721786 5.182753 
1 1 1   19   14   14 o   74.289   2.5456   55.924   3.7500   54.826   5.6536   56.787   5.0110   73.579   3.8418   74.998   3.3407 -1.418457 5.091179 
1 1 1   19   14   15 o   47.373   2.8068   22.798   2.6535   21.828   3.8268   23.696   3.6826   46.375   4.1259   48.371   3.8066 -1.996513 5.613671 
1 1 1   19   14   16 o   17.413   4.7680   1.8007   2.4114   3.5632   3.6435   0.4270   3.2166   19.861   7.1570   14.965   6.3017 4.895499 9.535915 
1 1 1   19   14   17 o   44.739   2.7096   19.364   2.3494   16.765   2.9157   24.174   3.9672   40.696   3.5824   48.782   4.0663 -8.086266 5.419207 
1 1 1   19   14   18 o   66.759   2.3594   44.865   3.1350   42.981   4.1976   47.242   4.7144   65.208   3.2186   68.309   3.4508 -3.101036 4.718821 
1 1 1   19   14   19 o   41.995   3.1341   17.043   2.3796   15.817   2.7764   20.434   4.6190   39.485   3.5158   44.505   5.1893 -5.019630 6.268171 
1 1 1   19   14   20 f   64.380   3.1585   42.287   4.0198   41.302   5.2725   43.655   6.2121   63.595   4.1454   65.164   4.7665 -1.569035 6.316945 
1 1 1   19   14   21 o   34.013   3.0144   12.131   1.9538   12.920   2.4696   10.811   3.1945   35.663   3.4623   32.362   4.9355 3.301167 6.028846 
1 1 1   19   14   22 o   11.967   3.5377   0.3740   1.4134   0.8907   1.7914  -0.4781   2.3005   12.302   4.8855   11.632   5.1179 0.6693840 7.075368 
1 1 1   19   14   23 o   48.637   3.0513   22.730   2.7472   20.424   3.2467   28.542   5.1545   44.765   3.6264   52.508   4.9082 -7.743813 6.102589 
1 1 1   19   14   24 o   36.399   4.5472   15.221   2.9311   12.137   5.1304   16.715   3.5712   32.570   7.9375   40.227   4.4388 -7.657169 9.094320 
1 1 1   19   14   25 o   52.456   3.0301   28.352   3.1767   29.882   4.5626   26.912   4.4255   53.847   4.2367   51.066   4.3331 2.780807 6.060139 
1 1 1   19   14   26 o   37.908   3.9158   15.340   2.8351   19.639   4.1596   11.611   3.8743   43.361   4.7965   32.455   6.1908 10.90592 7.831522 
1 1 1   19   14   27 o   58.319   2.9955   35.332   3.4920   34.227   4.9544   36.423   4.9227   57.370   4.3179   59.268   4.1530 -1.897427 5.990950 
1 1 1   19   14   28 o   15.591   4.4154   1.0190   2.2880   3.3346   3.0966  -1.7655   3.3955   18.338   6.5990   12.843   5.8683 5.494864 8.830812 
1 1 1   19   14   29 o   48.270   4.4701   22.724   3.7803   31.813   7.8981   20.023   4.3055   53.035   7.4461   43.506   4.9482 9.529320 8.940289 
1 1 1   19   14   30 o   22.509   5.5584   5.9956   3.2042   0.4925   6.7964   7.5684   3.6334   19.563   8.6799   25.455   6.9455 -5.891272 11.11671 
1 1 1   19   14   31 o   25.620   6.2649   7.6075   3.7111   9.2464   6.6165   6.8553   4.4827   27.151   9.6584   24.089   7.9820 3.062229 12.52980 
1 1 1   19   14   32 o   14.576   6.4703   0.0000   0.0000  ?   ?   -0.3832   3.7823  ?   ?    14.576   6.4703      ?      ? 
1 1 1   19   14   33 o   21.708   5.8988   4.7513   3.2732   6.9566   6.3503   3.9534   3.8197   24.018   9.2848   19.398   7.2784 4.620247 11.79755 
1 1 1   19   14   34 o   25.186   6.5671   7.9244   5.0288   12.831   6.3991   0.0005   8.1322   30.500   9.4898   19.871   9.0803 10.62857 13.13424 
1 1 1   19   14   35 o   16.582   5.2403   0.0617   3.4960   0.5325   5.5524  -0.2475   4.5000   17.556   7.8123   15.607   6.9866 1.948566 10.48063 
1 1 1   19   14   36 o   31.363   6.2788   14.061   4.2627   10.836   6.4575   16.552   5.6748   27.167   9.5539   35.560   8.1496 -8.393055 12.55757 
1 1 1   19   14   37 o   12.314   5.9190   0.0000   0.0000  ?   ?   -4.3190   4.2486  ?   ?    12.314   5.9190      ?      ? 
1 1 1   19   14   38 f   16.466   5.0576   0.9350   3.2996  -2.5275   4.8755   3.8612   4.4820   14.133   6.6466   18.800   7.6251 -4.667365 10.11528 
1 1 1   19   14   39 o   11.863   5.3696  -0.5723   2.7296  -0.5723   2.7296  ?   ?    11.863   5.3696  ?   ?       ?      ? 
1 1 1   19   14   40 o   21.573   4.9084   4.6065   2.7044   0.5833   3.3916   11.629   4.4811   14.055   6.1970   29.091   7.6137 -15.03552 9.816894 
1 1 1   19   15    0 o   6.3150   3.1878  -2.7929   2.3107  -2.7929   2.3107  -2.7929   2.3107   6.3150   4.5082   6.3150   4.5082 -0.000000 0.000000 
1 1 1   19   15    1 o   56.907   2.7164   33.005   3.0487   30.688   4.6176   34.796   4.0591   55.065   4.1928   58.748   3.4547 -3.683170 5.432734 
1 1 1   19   15    2 o   83.799   2.2623   70.721   3.7915   69.949   5.3566   71.497   5.3673   83.338   3.2138   84.260   3.1849 -0.9224472 4.524624 
1 1 1   19   15    3 o   53.153   2.4239   28.463   2.5718   26.103   3.5832   30.970   3.6934   50.870   3.5219   55.436   3.3312 -4.565365 4.847785 
1 1 1   19   15    4 o   36.235   2.9080   13.054   2.0882   11.523   2.7395   15.179   3.2260   33.748   4.0588   38.721   4.1657 -4.973492 5.816082 
1 1 1   19   15    5 o   49.983   2.7615   25.696   2.6806   27.385   3.4740   23.209   4.2142   52.123   3.3325   47.843   4.4042 4.279854 5.522924 
1 1 1   19   15    6 o   61.621   2.6347   38.802   3.1743   40.757   4.1415   36.017   4.9423   63.598   3.2560   59.645   4.1431 3.953362 5.269445 
1 1 1   19   15    7 o  200.205   3.4169  407.746   13.676  396.976   19.410  418.367   19.274  197.522   4.9133  202.888   4.7499 -5.366135 6.833885 
1 1 1   19   15    8 o   31.069   4.6312   10.557   2.7486   11.802   3.4860   8.5103   4.4686   34.031   5.1219   28.107   7.7173 5.923254 9.262348 
1 1 1   19   15    9 f  105.944   3.4603  114.770   6.9144  115.873   8.5002  112.612   11.887  107.017   3.9714  104.871   5.6677 2.146301 6.920609 
1 1 1   19   15   10 o   38.926   3.0978   15.571   2.3665   16.566   3.1256   14.234   3.6225   40.467   3.8619   37.386   4.8446 3.080215 6.195583 
1 1 1   19   15   11 o   87.390   2.5251   77.420   4.3234   78.449   5.6015   75.903   6.7996   88.206   3.1752   86.574   3.9271 1.632072 5.050158 
1 1 1   19   15   12 o   55.350   2.8726   31.131   3.1726   32.416   4.4030   29.744   4.5754   56.572   3.8916   54.128   4.2265 2.444107 5.745208 
1 1 1   19   15   13 o   76.564   2.8038   59.412   4.2889   59.312   5.9303   59.521   6.2101   76.519   3.8750   76.608   4.0532 -0.8855438E-01 5.607513 
1 1 1   19   15   14 o   28.014   3.7222   8.2007   2.0290   10.068   2.9262   6.4717   2.8157   31.430   4.6552   24.597   5.8093 6.832146 7.444390 
1 1 1   19   15   15 o  107.487   3.4444  121.940   6.4206  109.984   12.414  126.306   7.5018  103.167   6.0166  111.808   3.3548 -8.641113 6.888731 
1 1 1   19   15   16 f   28.022   3.6219   8.1219   1.9766   6.7505   2.6824   9.7511   2.9237   25.150   5.4848   30.895   4.7317 -5.744736 7.243770 
1 1 1   19   15   17 o   23.016   4.4717   5.9099   2.1110   6.7218   2.5953   4.3223   3.6290   25.100   5.3307   20.932   7.1811 4.168098 8.943395 
1 1 1   19   15   18 f   36.894   6.4545   17.138   3.2310   17.776   3.3802   10.381   10.998   41.762   4.0470   32.026   12.258 9.736519 12.90891 
1 1 1   19   15   19 o   31.863   5.0751   11.346   3.1449   9.7952   4.7710   12.538   4.1820   29.641   7.9017   34.085   6.3710 -4.444418 10.15020 
1 1 1   19   15   20 o   60.461   3.0694   36.981   3.5996   35.574   4.5293   39.394   5.9306   59.079   3.8332   61.842   4.7949 -2.763046 6.138818 
1 1 1   19   15   21 o   47.262   3.3797   24.770   2.9149   17.908   4.8081   28.758   3.6653   41.342   5.8150   53.182   3.4460 -11.83980 6.759429 
1 1 1   19   15   22 o   26.199   5.1301   7.5974   2.7381   7.5930   3.5046   7.6042   4.3869   26.236   6.6639   26.161   7.8016 0.7475090E-01 10.26020 
1 1 1   19   15   23 o   20.882   4.7790   4.6106   2.1324   4.7860   2.4831   4.1178   4.1623   20.967   5.7509   20.798   7.6342 0.1695766 9.557926 
1 1 1   19   15   24 o   29.793   4.9903   8.3885   2.7603   15.037   5.2432   5.8393   3.2466   36.584   7.4247   23.002   6.6698 13.58236 9.980619 
1 1 1   19   15   25 f   61.204   3.6904   38.728   4.1189   40.901   7.6394   37.837   4.8907   61.804   6.1803   60.605   4.0349 1.199425 7.380875 
1 1 1   19   15   26 o   44.392   4.7548   18.472   3.8406   30.119   7.6400   14.533   4.4427   52.035   7.3411   36.748   6.0448 15.28705 9.509567 
1 1 1   19   15   27 o   18.785   5.5138   0.6457   2.8668   6.1330   6.3272  -0.7718   3.2158   24.238   9.2919   13.332   5.9386 10.90642 11.02753 
1 1 1   19   15   28 o   20.449   5.7897   2.4535   3.1244   6.6993   6.5083   1.1819   3.5616   24.876   9.4564   16.023   6.6827 8.852293 11.57939 
1 1 1   19   15   29 o   26.868   6.1455   6.9650   3.3361   13.826   6.9725   4.9281   3.7992   32.584   9.8597   21.151   7.3387 11.43282 12.29104 
1 1 1   19   15   30 o   23.543   6.0475   5.6602   3.2432   8.1479   6.7276   4.9071   3.7017   26.042   9.6816   21.043   7.2494 4.998941 12.09492 
1 1 1   19   15   31 o   16.512   7.2567   0.0000   0.0000  ?   ?    0.2390   4.6146  ?   ?    16.512   7.2567      ?      ? 
1 1 1   19   15   32 o   32.862   4.6715   12.504   3.0128   14.912   4.3070   10.196   4.2160   36.659   5.8745   29.065   7.2652 7.594208 9.342999 
1 1 1   19   15   33 o   23.508   5.2704   5.0881   2.8466   1.9781   3.4288   11.985   5.1060   16.348   6.6556   30.668   8.1739 -14.32040 10.54087 
1 1 1   19   15   34 o   26.416   6.6041   8.3254   3.4833   8.3254   3.4833  ?   ?    26.416   6.6041  ?   ?       ?      ? 
1 1 1   19   15   35 o   16.306   4.6855   2.0513   2.3801   1.4569   3.1842   2.8037   3.5829   15.223   6.3319   17.389   6.9082 -2.165720 9.370978 
1 1 1   19   15   36 o   29.960   5.8359   11.975   3.5827   10.375   4.7000   14.195   5.5351   27.762   8.0169   32.157   8.4830 -4.395029 11.67181 
1 1 1   19   15   37 o   33.160   5.3232   14.044   3.9613   5.4123   5.3969   24.125   5.8327   21.196   8.4603   45.124   6.4629 -23.92767 10.64640 
1 1 1   19   15   38 o   21.367   5.4320   6.0520   2.8710   5.8280   3.5219   6.4955   4.9568   21.099   7.0751   21.635   8.2445 -0.5358829 10.86407 
1 1 1   19   15   39 o   15.777   4.7420   1.7460   2.4694   1.4550   2.9918   2.3682   4.3741   14.536   6.0971   17.017   7.2643 -2.481546 9.483909 
1 1 1   19   15   40 o   29.745   4.9894   12.911   2.9912   14.876   3.6360   8.7958   5.2612   35.834   5.0734   23.656   8.5927 12.17853 9.978709 
1 1 1   19   16    0 o   96.979   2.7883   95.040   7.6208   95.040   7.6208   95.040   7.6208   96.979   3.9432   96.979   3.9432 -0.000000 0.000000 
1 1 1   19   16    1 o   63.182   2.8340   40.369   3.5767   43.197   5.1166   37.666   5.0017   65.363   3.9140   61.002   4.0996 4.360760 5.668005 
1 1 1   19   16    2 o   85.036   2.3065   72.789   3.9200   69.258   5.4511   76.570   5.6412   82.897   3.2879   87.174   3.2356 -4.277100 4.612906 
1 1 1   19   16    3 o  107.131   2.3071  115.654   4.9432  116.201   7.0167  115.115   6.9650  107.382   3.2672  106.881   3.2583 0.5006638 4.614223 
1 1 1   19   16    4 o   22.462   3.7892   5.3616   1.6789   5.1377   2.4314   5.5657   2.3212   21.998   5.5284   22.927   5.1834 -0.9287529 7.578342 
1 1 1   19   16    5 o   88.146   2.2738   78.293   4.0076   80.005   5.6629   76.576   5.6724   89.119   3.1771   87.173   3.2536 1.946075 4.547510 
1 1 1   19   16    6 o   67.061   2.3326   45.445   3.1201   48.607   4.3742   42.170   4.4518   69.466   3.1485   64.656   3.4427 4.809021 4.665287 
1 1 1   19   16    7 f   53.446   3.2400   29.018   3.4525   29.019   5.0855   29.018   4.7021   53.413   4.7606   53.478   4.3963 -0.6502151E-01 6.480001 
1 1 1   19   16    8 o   19.285   5.0950   2.9450   2.5579   2.5830   3.1967   3.5893   4.2648   17.865   6.6673   20.705   7.7062 -2.839886 10.19008 
1 1 1   19   16    9 o   74.838   2.5123   56.410   3.6962   55.637   4.7902   57.549   5.8110   74.273   3.2247   75.402   3.8534 -1.128822 5.024643 
1 1 1   19   16   10 o   69.018   2.5497   48.196   3.4758   48.396   4.5760   47.921   5.3438   69.248   3.3041   68.787   3.8843 0.4609299 5.099442 
1 1 1   19   16   11 o   57.754   2.5583   32.629   2.8956   28.499   3.6734   39.408   4.7058   53.112   3.4582   62.396   3.7709 -9.284107 5.116529 
1 1 1   19   16   12 o   71.550   2.6204   52.687   3.6265   55.711   4.6580   48.034   5.7784   74.321   3.1337   68.778   4.2008 5.542870 5.240849 
1 1 1   19   16   13 o   77.449   2.4740   59.980   3.7600   57.378   4.8236   64.009   6.0024   75.402   3.1986   79.497   3.7752 -4.095360 4.948084 
1 1 1   19   16   14 o   42.236   3.2689   18.197   2.7609   18.539   3.8999   17.855   3.9091   42.642   4.5728   41.830   4.6725 0.8117905 6.537855 
1 1 1   19   16   15 o   63.218   2.8829   40.790   3.6265   36.611   5.1758   44.820   5.0828   59.963   4.3159   66.474   3.8232 -6.511204 5.765715 
1 1 1   19   16   16 o   80.533   2.5484   66.468   3.9944   69.157   5.1546   62.426   6.3199   82.733   3.1152   78.333   4.0340 4.400764 5.096805 
1 1 1   19   16   17 o   51.700   3.2752   27.069   3.3866   27.069   3.3866  ?   ?    51.700   3.2752  ?   ?       ?      ? 
1 1 1   19   16   18 o   88.239   3.0454   78.752   5.3746   78.752   5.3746  ?   ?    88.239   3.0454  ?   ?       ?      ? 
1 1 1   19   16   19 o   13.275   4.0388  -0.4160   2.0584   1.3226   2.5590  -3.6028   3.4646   14.701   5.8388   11.850   5.5817 2.851001 8.077569 
1 1 1   19   16   20 o   29.714   3.6673   9.6595   2.0555   11.371   2.7330   7.4306   3.1187   33.328   4.1002   26.100   6.0816 7.227846 7.334668 
1 1 1   19   16   21 o   18.756   4.3281   3.1911   1.7405   2.4453   2.0641   5.0263   3.2377   15.851   5.4163   21.660   6.7523 -5.809431 8.656224 
1 1 1   19   16   22 o   19.694   4.8730   1.3143   2.0170  -0.1425   2.2077   8.6706   4.9610   11.767   5.0946   27.622   8.3085 -15.85541 9.746039 
1 1 1   19   16   23 o   22.460   4.0709   5.5502   1.6449   5.6806   1.8746   5.1136   3.4297   23.156   4.2024   21.764   6.9733 1.392557 8.141737 
1 1 1   19   16   24 f   89.331   2.9608   82.223   5.2803   83.814   7.7322   80.833   7.2281   90.070   4.2923   88.591   4.0795 1.478767 5.921656 
1 1 1   19   16   25 o   52.810   3.5958   29.850   3.7234   24.676   5.4491   34.382   5.0997   48.126   5.6613   57.494   4.4350 -9.368214 7.191647 
1 1 1   19   16   26 o   24.001   5.1772   6.6396   2.7813   4.9013   4.1720   8.0302   3.7315   21.536   7.6686   26.466   6.9575 -4.930128 10.35442 
1 1 1   19   16   27 o   19.649   5.0588   3.6894   2.5760   5.0975   3.9703   2.6657   3.3852   21.662   7.5035   17.636   6.7871 4.026203 10.11761 
1 1 1   19   16   28 o   17.630   4.8491   2.6148   2.4044   2.7672   3.8950   2.5209   3.0563   18.308   7.2250   16.952   6.4697 1.356554 9.698298 
1 1 1   19   16   29 o   19.088   5.4681   2.9903   3.1165  -1.5697   6.8790   4.1679   3.4959   18.384   8.3835   19.791   7.0225 -1.407547 10.93612 
1 1 1   19   16   30 o   17.469   4.7964   2.6747   2.3921   2.8775   3.1978   2.4170   3.6043   17.546   6.6408   17.392   6.9226 0.1545753 9.592831 
1 1 1   19   16   31 o   45.660   3.8185   22.058   3.4055   25.853   5.5834   19.810   4.2974   48.435   5.7638   42.886   5.0102 5.549053 7.636985 
1 1 1   19   16   32 o   18.535   4.8039   3.5578   2.3804   2.3229   3.4490   4.6812   3.2896   16.855   6.7494   20.215   6.8378 -3.360285 9.607743 
1 1 1   19   16   33 o   32.032   6.2627   11.811   3.4213   10.658   3.7694   17.200   8.1516   30.089   6.4501   33.976   10.737 -3.886316 12.52548 
1 1 1   19   16   34 o   43.049   3.5094   20.183   3.0189   21.261   4.3697   19.198   4.1758   44.158   4.9478   41.939   4.9783 2.218349 7.018870 
1 1 1   19   16   35 o   16.520   4.8858   1.9682   2.6131   1.8811   3.2427   2.1295   4.4131   15.715   6.4476   17.325   7.3424 -1.609653 9.771507 
1 1 1   19   16   36 o   41.280   4.4164   19.781   3.6064   21.814   5.6096   18.348   4.7084   42.745   6.5617   39.815   5.9128 2.929504 8.832788 
1 1 1   19   16   37 o   17.566   4.9740   3.1151   2.7573   4.4391   3.4514   0.7792   4.5843   19.137   6.9588   15.996   7.1090 3.140911 9.947999 
1 1 1   19   16   38 o   24.127   5.4981   7.8282   2.8870   7.3193   3.4894   8.9327   5.1404   23.661   6.9320   24.594   8.5360 -0.9327354 10.99619 
1 1 1   19   16   39 o   20.823   5.2496   5.7926   2.6851   5.8907   3.2509   5.5819   4.7633   21.235   6.7877   20.411   8.0101 0.8243256 10.49928 
1 1 1   19   17    0 o   11.207   4.6261   1.5914   2.3919   1.5914   2.3919   1.5914   2.3919   11.207   6.5423   11.207   6.5423 -0.000000 0.000000 
1 1 1   19   17    1 o   47.317   3.3526   23.456   3.0688   17.613   4.4984   28.542   4.1970   41.517   5.4176   53.117   3.9508 -11.59997 6.705182 
1 1 1   19   17    2 o   68.859   2.6292   47.721   3.5613   48.928   5.5945   46.899   4.6177   69.528   4.0232   68.191   3.3859 1.337250 5.258401 
1 1 1   19   17    3 o  124.108   2.3686  155.361   5.8783  156.811   8.2648  153.876   8.3624  124.706   3.3137  123.511   3.3853 1.194786 4.737198 
1 1 1   19   17    4 o   64.169   2.3652   41.556   3.0335   40.097   4.3068   42.993   4.2734   63.038   3.4160   65.300   3.2722 -2.261272 4.730363 
1 1 1   19   17    5 o   45.817   2.6047   21.448   2.3386   16.448   3.2860   26.580   3.3290   40.292   4.0777   51.342   3.2420 -11.05058 5.209467 
1 1 1   19   17    6 o   85.136   2.2864   73.144   3.8905   75.857   5.4817   70.391   5.5224   86.744   3.1597   83.528   3.3057 3.215591 4.572896 
1 1 1   19   17    7 f   82.632   2.6220   69.318   4.2232   70.236   5.4202   67.899   6.7373   83.440   3.2480   81.823   4.1170 1.616837 5.243951 
1 1 1   19   17    8 o   46.107   3.4265   21.811   3.1400   23.640   4.3419   19.806   4.5465   48.207   4.5033   44.007   5.1656 4.199581 6.852996 
1 1 1   19   17    9 o   98.880   2.5874   97.944   5.0413  104.326   7.9352   93.625   6.5279  101.475   3.9099   96.285   3.3899 5.189728 5.174830 
1 1 1   19   17   10 f   18.378   4.0117   3.3312   1.6476   2.3227   2.2033   4.6106   2.4816   15.910   5.5821   20.845   5.7633 -4.935424 8.023434 
1 1 1   19   17   11 o   81.557   2.3040   67.206   3.7514   68.261   5.1773   66.040   5.4433   82.258   3.1470   80.857   3.3660 1.400497 4.607977 
1 1 1   19   17   12 o   66.767   2.3664   44.972   3.1484   44.291   4.2599   45.791   4.6737   66.237   3.2157   67.297   3.4725 -1.059479 4.732712 
1 1 1   19   17   13 o   61.117   2.4474   37.817   2.9730   38.137   3.9992   37.422   4.4451   61.446   3.2543   60.787   3.6562 0.6585426 4.894718 
1 1 1   19   17   14 o   20.678   4.2466   4.5690   1.9772   2.3180   2.9947   6.3085   2.6326   17.074   6.4368   24.283   5.5409 -7.209131 8.493177 
1 1 1   19   17   15 o   81.760   2.3299   68.064   3.7850   73.021   5.1992   62.474   5.5210   85.014   3.0578   78.506   3.5163 6.508018 4.659890 
1 1 1   19   17   16 o   60.625   2.9181   37.539   3.2890   37.599   3.9823   37.412   5.8337   60.928   3.2681   60.323   4.8354 0.6049652 5.836203 
1 1 1   19   17   17 o   13.771   3.9969   0.3483   1.4823  -0.1550   1.6651   2.2700   3.2537   10.239   4.4288   17.302   6.6549 -7.062882 7.993844 
1 1 1   19   17   18 o   40.133   4.0302   19.007   2.5958   21.293   3.0593   13.131   4.9051   45.809   3.3393   34.458   7.3362 11.35080 8.060450 
1 1 1   19   17   19 o   19.049   4.8857   3.2246   2.2464   3.8766   4.1184   2.9484   2.6802   20.555   7.5882   17.544   6.1565 3.010981 9.771496 
1 1 1   19   17   20 o   20.189   4.3151   4.1830   1.8565   3.4863   2.3668   5.2971   2.9930   18.283   5.7864   22.095   6.4031 -3.811651 8.630257 
1 1 1   19   17   21 o   94.451   2.6037   87.863   4.7168   80.336   5.7928  102.671   8.1252   88.881   3.2587  100.020   4.0618 -11.13890 5.207449 
1 1 1   19   17   22 o   34.746   4.0356   12.800   2.2605   12.700   2.5658   13.147   4.7784   35.244   3.6401   34.247   7.2037 0.9964142 8.071141 
1 1 1   19   17   23 o   23.672   3.5079   4.9589   1.5634   3.1965   1.8471   9.4098   2.9354   17.296   5.0359   30.047   4.8847 -12.75136 7.015730 
1 1 1   19   17   24 o   38.238   3.7520   15.269   2.8421   16.747   4.3972   14.208   3.7246   39.719   5.5355   36.758   5.0664 2.960579 7.504034 
1 1 1   19   17   25 o   27.217   4.6627   8.5036   2.4948   7.6179   3.8880   9.1234   3.2527   25.726   7.2479   28.709   5.8677 -2.983839 9.325315 
1 1 1   19   17   26 o   27.864   4.6363   8.6412   2.5133   10.004   3.9424   7.7084   3.2620   29.604   6.7981   26.123   6.3061 3.481125 9.272606 
1 1 1   19   17   27 f   17.845   4.6578   2.4005   2.2734   5.1802   3.5827   0.5269   2.9415   21.578   7.1359   14.111   5.9882 7.466678 9.315506 
1 1 1   19   17   28 o   30.645   5.9799   9.6318   3.0590   15.428   7.4601   8.4602   3.3539   34.065   10.177   27.225   6.2827 6.840679 11.95986 
1 1 1   19   17   29 o   33.455   4.0097   12.328   2.6024   12.033   3.8881   12.568   3.5026   32.647   6.1795   34.263   5.1114 -1.615650 8.019496 
1 1 1   19   17   30 o   32.006   7.2119   0.0000   0.0000  ?   ?    12.164   4.5058  ?   ?    32.006   7.2119      ?      ? 
1 1 1   19   17   31 o   24.734   4.5426   7.2385   2.3646   4.6622   3.3687   9.7407   3.3199   20.248   6.9195   29.221   5.8874 -8.972216 9.085160 
1 1 1   19   17   32 o   22.728   6.8622   6.1936   3.3799   6.1936   3.3799  ?   ?    22.728   6.8622  ?   ?       ?      ? 
1 1 1   19   17   33 o   20.252   5.9267   3.6911   3.2734   3.7466   3.5934   3.4208   7.9347   18.827   7.0604   21.676   9.5212 -2.849369 11.85336 
1 1 1   19   17   34 o   14.958   4.3064   1.4728   2.0877   2.6724   2.8618   0.1081   3.0524   16.457   6.2664   13.460   5.9087 2.997211 8.612838 
1 1 1   19   17   35 o   16.907   4.8272   2.4906   2.4931   3.7348   3.8909   1.6240   3.2472   18.512   7.2447   15.302   6.3812 3.210297 9.654334 
1 1 1   19   17   36 f   16.394   4.9461   1.5187   2.7059   2.9221   4.7224   0.8326   3.3017   18.275   7.6626   14.513   6.2562 3.761949 9.892179 
1 1 1   19   17   37 o   60.354   3.3356   40.287   3.9124   29.254   5.2658   53.883   5.8455   50.511   5.2125   70.196   4.1637 -19.68441 6.671294 
1 1 1   19   17   38 o   14.973   4.6358   0.6126   2.5169  -0.4401   3.0966   2.6621   4.3207   12.689   5.7327   17.257   7.2870 -4.567966 9.271685 
1 1 1   19   18    0 o   85.811   2.3308   74.291   5.6390   74.291   5.6390   74.291   5.6390   85.811   3.2963   85.811   3.2963 -0.000000 0.000000 
1 1 1   19   18    1 o   11.608   3.5729  -0.7966   1.6590   0.7513   2.1983  -2.8447   2.5286   13.139   5.3359   10.077   4.7530 3.061768 7.145787 
1 1 1   19   18    2 o   67.641   2.9255   46.597   3.9405   43.388   5.7060   49.522   5.4484   65.352   4.3656   69.931   3.8955 -4.578743 5.850960 
1 1 1   19   18    3 o   44.765   2.6878   20.320   2.4016   19.467   3.4582   21.115   3.3377   43.836   3.9445   45.695   3.6521 -1.859520 5.375572 
1 1 1   19   18    4 f  104.823   2.3719  111.077   4.9642  114.240   6.8880  107.658   7.1609  106.412   3.2365  103.234   3.4683 3.178459 4.743816 
1 1 1   19   18    5 o   22.666   3.6496   5.1682   1.6914   3.1129   2.2494   7.8422   2.5658   17.580   5.6489   27.752   4.6227 -10.17241 7.299274 
1 1 1   19   18    6 o   52.744   2.8279   28.772   2.8585   30.435   3.6266   26.045   4.6448   54.911   3.3022   50.578   4.5917 4.333626 5.655840 
1 1 1   19   18    7 o   21.556   4.3661   4.7243   1.9402   3.9757   2.4616   5.9519   3.1524   19.524   5.8485   23.588   6.4843 -4.064032 8.732217 
1 1 1   19   18    8 f   81.216   2.6299   67.491   4.1699   63.116   6.5341   70.497   5.4162   78.853   4.1432   83.578   3.2402 -4.725151 5.259781 
1 1 1   19   18    9 o   56.578   2.7681   32.152   3.0897   34.219   4.8415   30.733   4.0132   58.046   4.1704   55.110   3.6410 2.935925 5.536170 
1 1 1   19   18   10 o   74.671   2.3421   56.322   3.4895   56.354   4.7763   56.286   5.1105   74.719   3.1961   74.623   3.4242 0.9688568E-01 4.684099 
1 1 1   19   18   11 o   47.113   2.5633   22.636   2.3955   24.233   3.2653   20.775   3.5250   48.970   3.3340   45.256   3.8944 3.713863 5.126622 
1 1 1   19   18   12 o   55.931   2.4587   31.547   2.7436   30.186   3.7243   33.163   4.0571   54.629   3.4087   57.233   3.5443 -2.604088 4.917497 
1 1 1   19   18   13 o   38.852   3.2426   15.319   2.4986   16.279   3.8309   14.608   3.2962   39.862   4.8052   37.842   4.3553 2.020359 6.485260 
1 1 1   19   18   14 o   61.684   2.9807   39.427   3.4083   40.505   4.1454   37.179   5.9877   63.251   3.2769   60.117   4.9801 3.134094 5.961485 
1 1 1   19   18   15 o   73.138   2.7675   53.992   3.8195   52.998   4.6651   56.012   6.6522   72.342   3.2244   73.933   4.4988 -1.591576 5.534940 
1 1 1   19   18   16 f   30.923   3.9484   10.471   2.0618   10.866   2.3995   9.3562   4.0309   32.689   3.6702   29.157   6.9921 3.531321 7.896842 
1 1 1   19   18   17 o   29.120   3.3743   8.8791   1.8849   8.9585   2.4611   8.7665   2.9314   29.588   4.1590   28.653   5.3148 0.9348736 6.748630 
1 1 1   19   18   18 f   36.536   3.4017   13.753   2.4625   13.545   3.2581   14.030   3.7608   36.290   4.4890   36.782   5.1122 -0.4925117 6.803380 
1 1 1   19   18   19 o   22.903   4.9129   5.5019   2.1344   5.5201   2.3803   5.4271   4.8220   22.604   5.3431   23.203   8.2461 -0.5991116 9.825877 
1 1 1   19   18   20 o   60.894   2.8977   36.960   3.3110   34.966   3.9924   41.354   5.9258   58.588   3.4072   63.201   4.6881 -4.613037 5.795434 
1 1 1   19   18   21 o   39.425   3.2981   14.127   2.2291   12.491   2.5088   20.258   4.8582   34.964   3.5877   43.885   5.5351 -8.921268 6.596161 
1 1 1   19   18   22 o   53.923   2.4942   29.392   2.6432   28.057   3.4018   31.425   4.1989   52.485   3.2407   55.360   3.7924 -2.875340 4.988427 
1 1 1   19   18   23 o   16.020   3.3677   2.9704   1.4490   4.5487   1.6206  -3.3180   3.2349   20.662   4.0666   11.377   5.3691 9.284902 6.735310 
1 1 1   19   18   24 o   51.404   3.3009   27.786   3.3307   26.987   5.1820   28.348   4.3477   50.533   5.1273   52.275   4.1585 -1.741177 6.601713 
1 1 1   19   18   25 o   28.618   6.0987   8.8766   3.2102   11.697   7.3334   8.2081   3.5705   30.414   10.209   26.822   6.6746 3.591585 12.19749 
1 1 1   19   18   26 o   16.589   4.6838   1.8249   2.3462   2.8812   3.5631   1.0164   3.1174   18.123   6.9655   15.055   6.2636 3.068517 9.367571 
1 1 1   19   18   27 o   19.539   4.8295   4.1124   2.3542   2.9284   3.7289   4.8971   3.0357   18.241   7.1018   20.837   6.5468 -2.595623 9.659001 
1 1 1   19   18   28 o   32.423   4.3672   11.860   2.7379   17.634   4.0120   6.8274   3.7457   40.693   4.9296   24.152   7.2102 16.54081 8.734323 
1 1 1   19   18   29 o   57.857   3.8758   35.467   4.3172   33.105   5.3540   39.859   7.2996   55.707   4.8055   60.006   6.0824 -4.299168 7.751654 
1 1 1   19   18   30 o   31.218   5.7852   0.0000   0.0000  ?   ?    11.022   3.4764  ?   ?    31.218   5.7852      ?      ? 
1 1 1   19   18   31 o   33.943   4.5813   13.620   2.9932   15.494   4.0215   11.293   4.4817   37.558   5.3536   30.328   7.4358 7.230154 9.162578 
1 1 1   19   18   32 o   34.199   5.5964   18.328   3.9229   21.878   4.4438   5.7914   8.3511   44.879   4.9508   23.518   10.038 21.36101 11.19272 
1 1 1   19   18   33 o   20.249   4.2616   3.5569   2.4408  -2.1411   3.4231   9.4505   3.4813   12.261   5.7155   28.237   6.3229 -15.97611 8.523260 
1 1 1   19   18   34 o   29.558   5.0812   10.309   2.8437   13.812   5.0024   8.6364   3.4565   32.591   7.7728   26.526   6.5466 6.064245 10.16238 
1 1 1   19   18   35 o   18.635   4.9823   3.2984   2.5902   6.2770   4.1133   1.3412   3.3342   22.132   7.6401   15.137   6.3971 6.994895 9.964628 
1 1 1   19   18   36 o   12.517   4.0530  -1.3293   2.2331   0.6557   3.5599  -2.6171   2.8674   14.518   6.3771   10.517   5.0041 4.001088 8.106042 
1 1 1   19   18   37 o   16.849   4.6323   2.8902   2.3135   1.4122   3.2680   4.3750   3.2756   14.846   6.3064   18.853   6.7868 -4.006214 9.264503 
1 1 1   19   18   38 o   13.626   4.2305   0.5534   2.2136   0.5162   3.1131   0.5915   3.1481   13.561   5.9601   13.691   6.0056 -0.1305265 8.461090 
1 1 1   19   19    0 o   10.946   4.5641   1.4672   2.3661   1.4672   2.3661   1.4672   2.3661   10.946   6.4546   10.946   6.4546 -0.000000 0.000000 
1 1 1   19   19    1 o   69.242   2.4215   48.585   3.3418   52.337   4.6777   44.673   4.7758   72.016   3.2477   66.468   3.5925 5.548424 4.842920 
1 1 1   19   19    2 o   26.651   4.0003   7.5931   2.1388   4.2609   3.0034   11.022   3.0465   20.408   6.5243   32.894   4.6308 -12.48623 8.000619 
1 1 1   19   19    3 o   38.394   3.1468   15.310   2.3565   13.184   3.5940   16.914   3.1210   35.920   5.0029   40.868   3.8183 -4.948208 6.293531 
1 1 1   19   19    4 o   78.744   2.3429   62.626   3.6874   63.311   5.1397   61.900   5.2934   79.203   3.2446   78.285   3.3808 0.9180145 4.685872 
1 1 1   19   19    5 o   67.800   2.6388   45.270   3.4816   41.442   4.3686   51.934   5.7639   64.047   3.4105   71.553   4.0277 -7.506638 5.277626 
1 1 1   19   19    6 o   52.960   2.9058   28.577   2.9512   28.853   3.6956   28.092   4.9032   53.429   3.4584   52.491   4.6706 0.9380417 5.811620 
1 1 1   19   19    7 o  100.674   2.3574  102.392   4.7459  102.983   6.6653  101.784   6.7590  100.979   3.3003  100.370   3.3671 0.6098938 4.714781 
1 1 1   19   19    8 o   51.616   2.6228   27.234   2.6808   30.626   3.7194   23.566   3.8673   55.049   3.3782   48.184   4.0130 6.864326 5.245664 
1 1 1   19   19    9 f   43.919   3.0241   19.674   2.5852   19.409   4.1461   19.842   3.3067   43.587   4.7560   44.250   3.7364 -0.6630249 6.048191 
1 1 1   19   19   10 o  143.710   2.8088  210.096   7.9053  208.023   12.476  211.487   10.218  142.886   4.3659  144.533   3.5349 -1.646973 5.617510 
1 1 1   19   19   11 o   75.837   2.3647   58.202   3.5640   58.305   4.7826   58.074   5.3445   75.962   3.1480   75.711   3.5296 0.2509995 4.729460 
1 1 1   19   19   12 o   47.271   3.4888   22.988   3.2705   23.157   4.3632   22.772   4.9407   47.555   4.5875   46.987   5.2575 0.5684357 6.977589 
1 1 1   19   19   13 o   77.435   3.0765   61.675   4.7254   64.621   6.3893   58.117   7.0207   79.617   4.0125   75.252   4.6648 4.364929 6.153096 
1 1 1   19   19   14 o   13.918   3.8693   1.2958   1.5532   2.0481   1.7832  -1.0691   3.1617   14.663   5.0334   13.174   5.8779 1.488470 7.738515 
1 1 1   19   19   15 o   66.034   3.2359   43.985   3.7107   43.183   4.2780   46.423   7.4562   65.263   3.2775   66.805   5.5805 -1.542351 6.471829 
1 1 1   19   19   16 o   32.204   3.3208   11.296   1.9724   12.917   2.5547   8.9028   3.1035   35.624   3.5856   28.784   5.5906 6.840237 6.641666 
1 1 1   19   19   17 o   22.157   4.3154   5.4502   1.9738   6.1150   2.5148   4.3837   3.1852   23.797   5.4057   20.518   6.7283 3.278662 8.630885 
1 1 1   19   19   18 o   72.246   2.7019   53.317   3.9027   51.601   5.5079   55.047   5.5307   71.057   3.8757   73.435   3.7657 -2.378304 5.403864 
1 1 1   19   19   19 o   31.554   4.2934   9.5797   2.2057   8.7235   2.4649   13.021   4.9417   29.111   4.2336   33.997   7.4706 -4.886543 8.586821 
1 1 1   19   19   20 o   16.217   4.6790   1.2399   2.1874   0.7715   2.5808   2.4346   4.1217   13.860   5.7285   18.574   7.3998 -4.714452 9.358032 
1 1 1   19   19   21 o   48.189   2.6261   23.518   2.4876   22.378   3.2016   25.253   3.9516   46.821   3.4190   49.557   3.9869 -2.735828 5.252101 
1 1 1   19   19   22 o   31.400   3.1348   9.7679   1.8826   8.7170   2.2977   11.914   3.2834   29.074   3.9515   33.727   4.8677 -4.652496 6.269681 
1 1 1   19   19   23 o   30.741   3.2725   9.4094   1.9519   8.0179   2.4263   11.961   3.2859   27.749   4.3719   33.732   4.8706 -5.982941 6.544913 
1 1 1   19   19   24 o   16.115   4.3171   1.6900   2.1162  -0.9877   3.1003   4.0256   2.8956   12.868   5.7788   19.362   6.4152 -6.494191 8.634155 
1 1 1   19   19   25 o   51.693   3.2137   28.382   3.2611   25.390   4.9317   30.707   4.3473   48.970   5.0354   54.416   3.9945 -5.446934 6.427404 
1 1 1   19   19   26 o   19.629   4.7551   4.1607   2.2946   2.9863   3.4254   5.1166   3.0904   18.005   6.8558   21.254   6.5912 -3.249508 9.510254 
1 1 1   19   19   27 o   31.434   4.3897   11.632   2.6622   7.2550   3.9280   15.351   3.6207   24.818   7.3785   38.051   4.7578 -13.23287 8.779413 
1 1 1   19   19   28 o   33.786   4.3325   14.265   2.7186   6.4449   4.0890   20.460   3.6395   23.390   7.6234   44.182   4.1188 -20.79172 8.664904 
1 1 1   19   19   29 o   17.809   5.1523   2.1929   2.9281   3.6406   4.3553   0.9989   3.9554   19.493   7.6566   16.125   6.8964 3.368271 10.30459 
1 1 1   19   19   30 o   40.472   5.8946   17.412   4.1936   29.600   8.4015   13.368   4.8397   47.846   9.1076   33.097   7.4858 14.74959 11.78923 
1 1 1   19   19   31 o   19.341   6.2057   0.7888   3.2886   0.1759   3.4808   5.8842   10.036   14.422   6.3207   24.259   10.681 -9.836766 12.41147 
1 1 1   19   19   32 o   45.638   3.6245   23.621   3.1585   17.515   4.7011   28.644   4.2642   39.344   5.9744   51.932   4.1056 -12.58877 7.249098 
1 1 1   19   19   33 o   18.468   4.6141   3.8574   2.1960   2.4012   3.2542   5.0749   2.9757   16.415   6.5632   20.522   6.4873 -4.107183 9.228256 
1 1 1   19   19   34 o   15.876   4.6745   1.8406   2.3632   2.1348   4.0389   1.6874   2.9142   16.808   7.0688   14.943   6.1184 1.865418 9.348969 
1 1 1   19   19   35 o   19.976   4.9677   4.8837   2.4863   3.9745   3.5145   5.7947   3.5179   18.579   6.9795   21.373   7.0710 -2.794809 9.935442 
1 1 1   19   19   36 o   22.739   5.0403   6.8988   2.5863   5.8421   3.7669   7.8412   3.5571   21.015   7.3059   24.463   6.9457 -3.447474 10.08061 
1 1 1   19   19   37 o   42.976   4.0150   21.710   3.1554   13.920   4.3027   30.774   4.6414   33.177   6.7190   52.774   4.3974 -19.59712 8.030058 
1 1 1   19   20    0 o   23.631   4.6297   6.8060   2.6732   6.8060   2.6732   6.8060   2.6732   23.631   6.5474   23.631   6.5474 -0.000000 0.000000 
1 1 1   19   20    1 o   44.712   2.6703   20.247   2.3870   21.005   3.4019   19.512   3.3502   45.542   3.7349   43.881   3.8173 1.661217 5.340523 
1 1 1   19   20    2 o   72.283   2.6456   53.750   3.7295   57.332   4.8701   48.670   5.7996   75.358   3.2313   69.208   4.1899 6.149612 5.291206 
1 1 1   19   20    3 o   34.845   3.3116   12.119   2.2761   14.037   3.6021   10.844   2.9366   37.064   4.8592   32.626   4.5004 4.438309 6.623136 
1 1 1   19   20    4 o   45.066   3.2183   20.737   2.7717   20.825   3.4519   20.579   4.6503   45.329   3.8077   44.804   5.1896 0.5245590 6.436626 
1 1 1   19   20    5 o   33.971   3.9293   12.626   2.3283   13.467   2.7975   10.732   4.1998   36.444   3.8380   31.498   6.8576 4.946129 7.858560 
1 1 1   19   20    6 o   36.319   3.0754   13.646   2.1933   15.010   2.9402   11.933   3.2935   38.474   3.8211   34.165   4.8199 4.308609 6.150788 
1 1 1   19   20    7 o   35.474   2.9925   12.926   2.1023   14.293   2.8932   11.397   3.0599   37.532   3.8543   33.416   4.5786 4.116264 5.984922 
1 1 1   19   20    8 o   28.384   3.1616   8.2055   1.7858   8.0631   2.3995   8.3823   2.6737   28.134   4.2643   28.634   4.6688 -0.4994850 6.323130 
1 1 1   19   20    9 o   48.405   2.9474   23.552   2.8083   25.635   4.4516   22.175   3.6195   50.098   4.4429   46.712   3.8743 3.386116 5.894855 
1 1 1   19   20   10 o   37.541   4.1178   15.617   2.7881   23.470   3.9815   8.0607   3.9056   47.971   4.1499   27.112   7.1136 20.85946 8.235598 
1 1 1   19   20   11 o   18.358   4.3870   2.8963   1.7931   2.1083   2.1328   4.7962   3.3118   15.316   5.4800   21.400   6.8521 -6.083931 8.773921 
1 1 1   19   20   12 o   81.493   3.0405   68.487   4.9092   73.853   6.6892   62.222   7.2272   85.132   3.9287   77.854   4.6415 7.277969 6.081016 
1 1 1   19   20   13 o   38.888   3.4067   16.126   2.4291   17.135   2.9620   14.055   4.2448   41.056   3.6072   36.719   5.7800 4.336655 6.813303 
1 1 1   19   20   14 o   66.399   2.4373   44.704   3.2237   43.796   4.3500   45.810   4.8015   65.693   3.3108   67.104   3.5776 -1.411827 4.874550 
1 1 1   19   20   15 o   31.407   3.3871   10.184   2.1251   10.185   2.9365   10.183   3.0792   31.433   4.6711   31.381   4.9062 0.5132484E-01 6.774197 
1 1 1   19   20   16 o   15.219   4.0842   1.8363   1.6785   2.0041   2.1082   1.5456   2.7743   15.031   5.4413   15.408   6.0921 -0.3770351 8.168320 
1 1 1   19   20   17 o   45.697   2.8634   21.367   2.6142   20.641   3.5969   22.180   3.8060   44.887   4.0066   46.506   4.0919 -1.618759 5.726836 
1 1 1   19   20   18 f   27.364   3.4714   7.6009   1.7760   6.9070   2.1762   8.9847   3.0731   25.901   4.2011   28.827   5.5275 -2.926050 6.942768 
1 1 1   19   20   19 o   17.288   4.5488   2.0077   1.8652   1.2418   2.1373   4.4552   3.8205   13.636   5.3611   20.939   7.3502 -7.303691 9.097636 
1 1 1   19   20   20 o   32.889   4.7096   12.738   2.9141   15.074   3.6906   8.8705   4.7491   38.021   4.8534   27.758   8.0727 10.26353 9.419289 
1 1 1   19   20   21 o   56.903   3.0133   32.521   3.2185   30.647   3.8807   36.652   5.7608   54.668   3.5493   59.139   4.8706 -4.471386 6.026643 
1 1 1   19   20   22 o   22.351   3.9445   5.0767   1.6574   4.2512   1.9828   6.9914   3.0198   19.714   5.0154   24.988   6.0896 -5.273783 7.889062 
1 1 1   19   20   23 o   40.028   2.4928   14.086   1.8347   10.611   2.1422   23.649   3.5540   32.171   3.3295   47.884   3.7110 -15.71360 4.985683 
1 1 1   19   20   24 o   40.058   3.6307   17.092   2.8852   16.413   4.3036   17.646   3.8886   39.166   5.4941   40.951   4.7478 -1.785648 7.261340 
1 1 1   19   20   25 o   29.610   4.4005   9.6578   2.5797   13.123   3.8683   6.8825   3.4619   34.853   5.5495   24.366   6.8308 10.48673 8.800949 
1 1 1   19   20   26 o   30.141   4.3831   10.514   2.5942   6.8947   3.7528   13.827   3.5900   24.270   7.2113   36.013   4.9844 -11.74210 8.766237 
1 1 1   19   20   27 o   48.587   3.2411   25.066   3.1165   24.471   4.7205   25.526   4.1493   47.862   4.9314   49.313   4.2071 -1.451286 6.482115 
1 1 1   19   20   28 o   14.599   4.4942   0.2226   2.4574   0.5955   3.5049  -0.1381   3.4465   15.014   6.4587   14.183   6.2511 0.8306952 8.988428 
1 1 1   19   20   29 o   42.927   4.0884   20.698   3.3714   19.425   5.4506   21.487   4.2907   41.179   6.6181   44.674   4.8022 -3.495045 8.176870 
1 1 1   19   20   30 o   46.563   8.1715   31.174   7.4904   24.333   9.5104   42.352   12.156   39.986   11.358   53.140   11.751 -13.15398 16.34301 
1 1 1   19   20   31 o   25.769   5.3661   8.5365   2.9832   9.4767   3.7205   6.8438   4.9920   28.123   6.7008   23.415   8.3834 4.707659 10.73228 
1 1 1   19   20   32 o   13.771   4.2337   0.2258   2.1504   1.2870   3.3632  -0.5080   2.7967   15.234   6.4308   12.307   5.5084 2.927913 8.467437 
1 1 1   19   20   33 o   26.307   5.2145   8.0022   2.6977   12.424   4.9285   6.1106   3.2235   30.487   7.9874   22.128   6.7057 8.358356 10.42904 
1 1 1   19   20   34 o   20.693   5.1629   4.6562   2.6074   7.9034   4.4282   2.9330   3.2258   24.372   7.9333   17.015   6.6093 7.356714 10.32571 
1 1 1   19   20   35 o   14.911   4.3494   1.0118   2.2482   3.8414   3.3054  -1.4241   3.0668   18.032   6.7697   11.790   5.4627 6.241298 8.698816 
1 1 1   19   20   36 o   11.728   3.8306  -1.7260   2.2021  -4.8452   3.5455   0.2330   2.8098   10.605   5.1684   12.852   5.6552 -2.246606 7.661215 
1 1 1   19   20   37 o   13.393   4.1978   0.2389   2.2661  -0.7136   3.2741   1.1148   3.1397   12.626   5.7661   14.160   6.1024 -1.534206 8.395654 
1 1 1   19   21    0 o   72.154   2.3526   52.677   4.7794   52.677   4.7794   52.677   4.7794   72.154   3.3271   72.154   3.3271 -0.000000 0.000000 
1 1 1   19   21    1 o   36.665   3.0099   13.688   2.2062   13.768   3.0803   13.603   3.1613   36.786   4.1868   36.545   4.3253 0.2414513 6.019722 
1 1 1   19   21    2 o   27.010   3.4908   7.5684   1.8435   6.8560   2.5382   8.3639   2.6821   25.412   5.1737   28.608   4.6877 -3.195910 6.981510 
1 1 1   19   21    3 o   22.286   4.6011   5.3014   2.1670   5.1221   3.3088   5.4360   2.8675   22.056   6.8162   22.515   6.1821 -0.4591084 9.202126 
1 1 1   19   21    4 o   37.039   3.5001   13.762   2.4561   13.148   2.9955   15.023   4.2904   35.938   4.1676   38.140   5.6245 -2.202602 7.000293 
1 1 1   19   21    5 o   44.831   3.1517   19.729   2.7006   18.001   3.3014   23.225   4.6954   42.084   3.9224   47.578   4.9344 -5.494358 6.303424 
1 1 1   19   21    6 f   49.802   2.5957   25.141   2.5710   21.707   3.5592   28.888   3.7178   46.213   3.8509   53.391   3.4816 -7.178226 5.191452 
1 1 1   19   21    7 o   27.249   3.7945   7.9043   1.9818   7.8137   2.6521   8.0188   2.9823   27.146   5.0731   27.352   5.6443 -0.2062721 7.589093 
1 1 1   19   21    8 o   59.863   2.8765   37.092   3.2826   38.496   4.1148   34.634   5.4439   61.635   3.3381   58.092   4.6856 3.542870 5.753016 
1 1 1   19   21    9 o   57.735   2.8925   33.862   3.2153   33.451   4.0258   34.585   5.3431   57.407   3.5064   58.062   4.6012 -0.6549950 5.784951 
1 1 1   19   21   10 o   47.482   3.4075   23.109   3.2298   21.732   4.4089   24.705   4.7447   45.966   4.7958   48.997   4.8419 -3.030666 6.814904 
1 1 1   19   21   11 f   43.672   3.6245   19.580   3.1551   17.912   4.2636   21.600   4.6908   41.630   5.1208   45.713   5.1307 -4.082863 7.248914 
1 1 1   19   21   12 o   72.628   2.3731   53.440   3.4317   52.420   4.6200   54.696   5.1255   71.902   3.2127   73.355   3.4937 -1.452545 4.746267 
1 1 1   19   21   13 o   61.512   2.7548   38.460   3.3709   44.444   4.9405   33.249   4.6108   66.017   3.7418   57.008   4.0440 9.009430 5.509590 
1 1 1   19   21   14 o   31.820   3.4242   10.466   2.1701   10.510   2.9438   10.413   3.2117   31.942   4.6079   31.697   5.0663 0.2453194 6.848359 
1 1 1   19   21   15 o   19.489   4.2276   4.0017   1.7689   3.9456   2.2440   4.0937   2.8748   19.194   5.5383   19.783   6.3889 -0.5886002 8.455277 
1 1 1   19   21   16 o   65.003   2.9479   44.307   3.7501   36.934   5.5699   50.420   5.0719   59.733   4.6623   70.272   3.6088 -10.53829 5.895784 
1 1 1   19   21   17 o   36.247   3.0582   14.078   2.0736   15.320   2.5930   11.874   3.4539   38.776   3.3435   33.718   5.1216 5.057564 6.116389 
1 1 1   19   21   18 o   50.748   3.6778   28.958   3.3071   32.290   4.0181   21.960   5.8225   56.212   3.5740   45.284   6.4288 10.92787 7.355527 
1 1 1   19   21   19 o   25.929   4.6183   7.6870   2.2422   8.0432   2.6380   6.7597   4.2560   27.343   5.0107   24.515   7.7594 2.827904 9.236637 
1 1 1   19   21   20 o   47.669   3.1314   23.793   2.9638   21.403   4.2894   25.976   4.1000   45.228   4.7420   50.110   4.0910 -4.881874 6.262829 
1 1 1   19   21   21 o   15.002   4.3821   0.8909   1.6706   0.5625   1.8351   2.4803   4.0367   11.735   4.8385   18.268   7.3075 -6.533438 8.764143 
1 1 1   19   21   22 o   33.685   3.4692   12.406   2.0308   12.848   2.4239   11.365   3.7196   35.374   3.4262   31.995   6.0334 3.378471 6.938334 
1 1 1   19   21   23 o   70.166   2.0754   45.625   2.7591   36.521   3.3153   66.139   4.9767   59.900   2.7674   80.433   3.0937 -20.53326 4.150826 
1 1 1   19   21   24 o   21.106   4.8151   5.0209   2.3603   3.7950   3.4874   6.0571   3.2063   19.249   6.9955   22.962   6.6185 -3.712635 9.630225 
1 1 1   19   21   25 o   29.797   4.4256   10.302   2.5797   7.7241   3.8777   12.348   3.4553   25.603   7.2464   33.991   5.0827 -8.387959 8.851195 
1 1 1   19   21   26 o   26.514   4.7081   8.2553   2.4990   7.3278   3.7335   9.0082   3.3636   24.917   7.1289   28.111   6.1518 -3.193689 9.416242 
1 1 1   19   21   27 o   36.939   3.9901   15.525   2.7679   12.211   4.1249   18.239   3.7332   32.439   6.5873   41.439   4.5045 -8.999733 7.980102 
1 1 1   19   21   28 o   19.037   5.1318   3.4292   2.9107   0.2945   4.5503   5.6001   3.7868   16.279   7.1778   21.796   7.3363 -5.516397 10.26359 
1 1 1   19   21   29 o   11.628   5.4018  -1.9512   3.0249  -1.9512   3.0249  ?   ?    11.628   5.4018  ?   ?       ?      ? 
1 1 1   19   21   30 o   25.165   6.3027   8.2592   3.9351   7.8054   6.4412   8.5294   4.9705   24.628   9.3943   25.701   8.4051 -1.073540 12.60547 
1 1 1   19   21   31 o   18.225   4.5444   3.2391   2.2913   6.0750   3.2300   0.3664   3.2508   22.362   6.6996   14.089   6.1419 8.272910 9.088823 
1 1 1   19   21   32 o   26.616   5.3208   8.6286   2.7452   11.053   5.1568   7.6699   3.2428   28.246   8.4657   24.985   6.4480 3.260370 10.64162 
1 1 1   19   21   33 o   18.954   5.0482   2.9721   2.6383   7.3950   4.4813   0.6260   3.2639   23.650   7.9807   14.258   6.1843 9.391579 10.09638 
1 1 1   19   21   34 o   20.841   4.9089   5.1837   2.4689   8.1325   3.8249   3.0777   3.2324   24.742   7.2606   16.940   6.6086 7.801960 9.817841 
1 1 1   19   21   35 o   18.270   4.5566   4.0563   2.1186   4.9142   2.8075   2.9214   3.2290   19.849   6.3041   16.691   6.5810 3.158140 9.113220 
1 1 1   19   21   36 o   10.972   3.5733  -3.1697   2.0357   1.1955   2.8421  -7.7680   2.9170   13.913   5.8941   8.0319   4.0416 5.880764 7.146691 
1 1 1   19   22    0 o   16.061   5.0436   3.8073   2.4043   3.8073   2.4043   3.8073   2.4043   16.061   7.1327   16.061   7.1327 -0.000000 0.000000 
1 1 1   19   22    1 o   55.982   2.5860   31.848   2.8937   31.098   4.1296   32.572   4.0560   55.315   3.7328   56.648   3.5800 -1.332821 5.172050 
1 1 1   19   22    2 f   75.457   2.6019   57.694   3.8744   56.911   5.0676   58.795   6.0108   74.935   3.3814   75.979   3.9556 -1.043968 5.203898 
1 1 1   19   22    3 o   83.403   3.2530   70.450   4.7258   69.552   5.4636   73.116   9.4167   82.861   3.2969   83.945   5.6089 -1.083542 6.506052 
1 1 1   19   22    4 o   31.042   4.3587   10.276   2.6474   6.5498   3.6198   14.562   3.8819   24.525   7.0204   37.560   5.1677 -13.03480 8.717300 
1 1 1   19   22    5 o   36.782   3.2732   13.574   2.3590   12.441   2.9998   15.409   3.8188   34.881   4.3001   38.683   4.9360 -3.801914 6.546370 
1 1 1   19   22    6 o   43.914   3.2527   19.729   2.6880   19.616   3.2857   19.956   4.6742   43.914   3.7411   43.914   5.3221 0.8392334E-04 6.505384 
1 1 1   19   22    7 o   52.652   2.9329   28.226   2.9796   27.977   3.7449   28.655   4.9189   52.480   3.5679   52.824   4.6559 -0.3437614 5.865808 
1 1 1   19   22    8 o   53.601   2.9704   29.692   3.0201   30.439   3.7515   28.318   5.0907   54.765   3.4251   52.437   4.8541 2.328365 5.940885 
1 1 1   19   22    9 o   66.394   2.8267   45.340   3.5767   46.146   4.4567   43.881   5.9952   67.447   3.3038   65.342   4.5876 2.105148 5.653429 
1 1 1   19   22   10 o   49.371   3.1048   24.950   2.9704   25.326   4.8510   24.724   3.7571   49.511   4.8989   49.231   3.8158 0.2808456 6.209605 
1 1 1   19   22   11 o   44.632   3.6969   18.668   2.9167   25.257   5.9987   16.628   3.3379   48.973   6.1245   40.291   4.1422 8.682446 7.393738 
1 1 1   19   22   12 o   35.386   3.3897   12.984   2.3867   14.202   3.3392   11.711   3.4127   37.158   4.4933   33.613   5.0764 3.544785 6.779338 
1 1 1   19   22   13 o   70.516   2.6728   50.642   3.7646   53.128   5.4974   48.447   5.1660   72.129   3.8108   68.902   3.7488 3.227753 5.345601 
1 1 1   19   22   14 o   89.407   2.6993   81.838   4.8167   80.792   7.0141   82.772   6.6260   88.794   3.9497   90.019   3.6803 -1.224976 5.398574 
1 1 1   19   22   15 o   53.963   2.6988   29.870   2.8497   30.011   3.6768   29.658   4.5100   54.260   3.3881   53.666   4.2019 0.5936890 5.397679 
1 1 1   19   22   16 o   76.981   2.3825   59.960   3.5751   58.478   4.5471   62.360   5.7857   75.896   2.9956   78.065   3.7057 -2.168930 4.765077 
1 1 1   19   22   17 o   13.951   4.2546   0.2179   1.7420   0.0549   1.9366   0.9090   3.9877   11.278   4.8244   16.625   7.0093 -5.347219 8.509118 
1 1 1   19   22   18 o   60.984   2.9481   38.064   3.3370   37.394   4.0184   39.554   5.9896   60.497   3.3212   61.472   4.8718 -0.9749031 5.896130 
1 1 1   19   22   19 o   15.498   4.0858   1.9932   1.7746   3.0923   2.3476   0.5280   2.7105   17.283   5.7764   13.712   5.7799 3.571100 8.171534 
1 1 1   19   22   20 o   14.048   3.8981  -0.2129   1.8942   3.5725   2.7748  -3.5164   2.5921   18.486   6.2800   9.6094   4.6199 8.876392 7.796275 
1 1 1   19   22   21 o   18.285   4.1813   3.5456   1.6877   3.5545   2.0710   3.5280   2.9119   18.080   5.3540   18.491   6.4239 -0.4104977 8.362554 
1 1 1   19   22   22 o   16.445   4.4009   0.2204   1.4150  -0.5457   1.4983   6.5411   4.3037   9.0330   4.0378   23.857   7.8210 -14.82393 8.801814 
1 1 1   19   22   23 o   34.499   2.9235   11.891   1.8334   11.167   2.1533   13.798   3.4954   32.956   3.2670   36.041   4.8492 -3.085556 5.847025 
1 1 1   19   22   24 o   25.108   4.8102   7.2194   2.5689   9.9923   3.7339   4.7274   3.5398   29.522   6.4995   20.695   7.0929 8.827339 9.620452 
1 1 1   19   22   25 o   16.606   4.4914   2.1702   2.2152   0.0470   3.2820   3.9470   3.0022   14.132   6.1659   19.080   6.5323 -4.947409 8.982702 
1 1 1   19   22   26 o   59.207   3.2435   38.730   3.6693   29.020   5.5203   46.416   4.9112   51.656   5.3433   66.758   3.6784 -15.10195 6.486973 
1 1 1   19   22   27 o   40.925   4.9620   19.642   3.9653   20.615   5.5462   18.624   5.6714   42.526   6.5210   39.324   7.4808 3.202660 9.923987 
1 1 1   19   22   28 o   40.051   4.2438   18.039   3.3966   17.119   4.7143   19.032   4.8979   38.953   6.0513   41.149   5.9515 -2.196125 8.487545 
1 1 1   19   22   29 o   17.341   5.0479   2.3539   2.7104   2.9753   3.1930   0.7514   5.1276   17.391   6.6199   17.292   7.6225 0.9890175E-01 10.09577 
1 1 1   19   22   30 o   21.915   4.5513   4.7765   2.3911   10.182   3.7970   1.2244   3.0780   29.048   6.6723   14.782   6.1917 14.26601 9.102552 
1 1 1   19   22   31 o   9.7334   3.3479  -4.4558   2.0952  -6.0908   3.0945  -3.0720   2.8470   9.2002   4.5495   10.267   4.9129 -1.066549 6.695887 
1 1 1   19   22   32 o   21.575   6.9205   0.0000   0.0000  ?   ?    5.7962   3.3772  ?   ?    21.575   6.9205      ?      ? 
1 1 1   19   22   33 o   14.611   4.6723   0.1430   2.4457   0.7063   5.2925  -0.0100   2.7578   16.670   7.5149   12.551   5.5539 4.119459 9.344528 
1 1 1   19   22   34 o   13.181   4.3376  -1.0724   2.4768  -1.7931   4.8949  -0.8243   2.8716   14.447   6.7664   11.915   5.4290 2.531535 8.675181 
1 1 1   19   22   35 o   16.194   4.8319   2.1616   2.6685   1.8221   4.1010   2.4109   3.5143   16.163   6.9701   16.225   6.6937 -0.6155777E-01 9.663761 
1 1 1   19   23    0 o   11.723   4.6321   1.9648   2.2655   1.9648   2.2655   1.9648   2.2655   11.723   6.5508   11.723   6.5508 -0.000000 0.000000 
1 1 1   19   23    1 o   52.873   2.9185   28.293   3.0255   27.283   3.8814   29.856   4.8297   51.779   3.7480   53.967   4.4746 -2.188198 5.836966 
1 1 1   19   23    2 o   27.176   5.1754   8.4377   2.5827   9.0274   2.8613   5.8441   6.0008   29.613   4.8311   24.739   9.1542 4.874254 10.35081 
1 1 1   19   23    3 o   54.450   3.6256   30.144   3.9483   30.144   3.9483  ?   ?    54.450   3.6256  ?   ?       ?      ? 
1 1 1   19   23    4 o   43.524   4.3354   21.650   3.3469   26.163   4.3019   14.729   5.3271   50.562   4.2540   36.485   7.5555 14.07784 8.670738 
1 1 1   19   23    5 o   65.783   2.8015   44.334   3.5529   44.810   4.4827   43.530   5.8267   66.443   3.3733   65.123   4.4737 1.320534 5.602945 
1 1 1   19   23    6 o   57.202   2.9112   33.779   3.2220   34.776   4.1083   32.184   5.1933   58.484   3.5123   55.919   4.6436 2.565060 5.822330 
1 1 1   19   23    7 o   29.545   3.5513   9.0864   2.0123   6.7112   2.7118   11.997   3.0020   24.910   5.5823   34.180   4.3914 -9.269894 7.102584 
1 1 1   19   23    8 o   25.875   4.0379   7.2617   2.0307   7.1196   2.9784   7.3852   2.7759   25.578   5.9324   26.173   5.4796 -0.5955906 8.075893 
1 1 1   19   23    9 o   54.077   4.0294   33.483   3.6671   24.667   6.9156   36.932   4.3253   47.929   7.2144   60.224   3.5910 -12.29441 8.058718 
1 1 1   19   23   10 o   75.965   2.6800   58.538   4.0568   62.998   6.0633   54.924   5.4585   78.541   3.8600   73.390   3.7188 5.150635 5.359947 
1 1 1   19   23   11 o   71.253   3.5755   53.723   4.3975   50.541   8.6339   54.838   5.1100   69.112   6.2463   73.393   3.4812 -4.280876 7.150902 
1 1 1   19   23   12 o   50.325   3.2791   26.192   3.2586   26.248   5.0189   26.151   4.2846   50.237   4.9951   50.413   4.2495 -0.1753197 6.558179 
1 1 1   19   23   13 o   23.515   3.8606   5.1287   1.8932   2.4509   2.3620   9.9408   3.1663   16.178   5.7691   30.851   5.1315 -14.67342 7.721117 
1 1 1   19   23   14 o   65.615   2.5911   44.087   3.3921   44.952   4.6681   43.120   4.9377   66.355   3.5175   64.875   3.8056 1.479950 5.182191 
1 1 1   19   23   15 o   15.723   4.0699   2.2154   1.6957   2.9031   2.1288   1.0216   2.8049   16.806   5.5006   14.640   5.9999 2.166530 8.139722 
1 1 1   19   23   16 o   61.523   3.1892   39.932   3.4018   40.617   3.9578   37.996   6.6556   63.143   3.1340   59.903   5.5553 3.239334 6.378331 
1 1 1   19   23   17 o   64.145   3.4383   45.600   4.1285   54.317   5.3747   33.055   6.4478   72.686   3.6972   55.603   5.7981 17.08241 6.876554 
1 1 1   19   23   18 o   23.706   4.1234   6.3933   1.9161   6.9577   2.4257   5.4564   3.1250   25.330   4.9652   22.083   6.5844 3.247093 8.246702 
1 1 1   19   23   19 o   16.850   4.1745   2.8263   1.7946   3.7337   2.3178   1.4683   2.8356   18.534   5.7002   15.166   6.1004 3.367541 8.349072 
1 1 1   19   23   20 f   14.851   4.1181   0.8528   1.9738   3.3810   2.8166  -1.5872   2.7669   18.155   6.3169   11.547   5.2850 6.607378 8.236125 
1 1 1   19   23   21 o   28.722   3.6246   8.9342   1.9565   9.0055   2.4664   8.8133   3.2133   29.380   4.1973   28.064   5.9105 1.316706 7.249286 
1 1 1   19   23   22 o   22.999   4.4418   6.6267   1.9711   7.3624   2.1604   2.9712   4.8159   26.554   4.0679   19.445   7.8974 7.109106 8.883525 
1 1 1   19   23   23 o   23.678   4.8358   7.1315   2.2922   7.9705   2.5212   3.1311   5.5052   27.055   4.8337   20.300   8.3770 6.754389 9.671546 
1 1 1   19   23   24 o   16.549   4.1987   1.4885   2.2414  -3.7196   3.4216   5.4038   2.9666   11.388   5.4343   21.709   6.4018 -10.32086 8.397326 
1 1 1   19   23   25 o   33.881   4.4280   13.360   2.8733   10.359   4.2342   15.921   3.9119   29.372   7.2437   38.390   5.0948 -9.018332 8.856018 
1 1 1   19   23   26 o   43.681   6.0531   25.984   4.6214   18.819   8.4508   29.040   5.5199   35.861   10.855   51.502   5.3590 -15.64067 12.10612 
1 1 1   19   23   27 o   22.192   7.4265   0.0000   0.0000  ?   ?    5.9310   3.8805  ?   ?    22.192   7.4265      ?      ? 
1 1 1   19   23   28 o   33.263   6.4549   14.676   4.2871   15.622   7.3550   14.189   5.2761   32.960   10.158   33.567   7.9678 -0.6070404 12.90986 
1 1 1   19   23   29 o   20.994   5.7090   4.2348   2.8725   7.7125   6.2588   3.3068   3.2331   24.194   9.2511   17.794   6.6924 6.399574 11.41803 
1 1 1   19   23   30 o   40.546   5.4794   0.0000   0.0000  ?   ?    18.614   4.4434  ?   ?    40.546   5.4794      ?      ? 
1 1 1   19   23   31 o   22.387   6.9780   0.0000   0.0000  ?   ?    6.3061   3.4579  ?   ?    22.387   6.9780      ?      ? 
1 1 1   19   23   32 o   23.440   4.9116   7.0638   2.5820   4.7720   3.6818   9.2816   3.6218   19.708   7.1853   27.173   6.6983 -7.464954 9.823275 
1 1 1   19   23   33 f   36.818   4.1402   16.205   2.9387   13.698   4.1527   18.720   4.1591   33.155   6.4941   40.481   5.1371 -7.326359 8.280308 
1 1 1   19   23   34 o   29.064   4.4815   10.541   2.5351   9.6788   3.6257   11.366   3.5459   27.560   6.6455   30.567   6.0144 -3.007105 8.963015 
1 1 1   19   24    0 f   84.874   2.9452   73.427   7.0340   73.427   7.0340   73.427   7.0340   84.874   4.1652   84.874   4.1652 -0.000000 0.000000 
1 1 1   19   24    1 o   34.990   5.1757   11.205   3.1997   8.2201   3.6889   20.274   6.4297   27.281   6.7817   42.699   7.8206 -15.41782 10.35146 
1 1 1   19   24    2 o   36.073   5.6409   10.831   3.3159   8.1552   3.6590   23.122   7.8421   27.178   6.7529   44.969   9.0376 -17.79026 11.28183 
1 1 1   19   24    3 o   36.866   3.3138   13.779   2.4044   15.313   3.8235   12.776   3.0925   38.465   4.9701   35.267   4.3844 3.198242 6.627600 
1 1 1   19   24    4 o   23.960   4.9358   6.4077   2.5356   4.9774   4.0210   7.3519   3.2671   22.030   7.5589   25.891   6.3493 -3.860790 9.871679 
1 1 1   19   24    5 o   20.072   4.5762   4.2132   2.0786   4.1331   3.1745   4.2733   2.7501   20.077   6.7170   20.067   6.2166 0.1035690E-01 9.152309 
1 1 1   19   24    6 o   17.232   4.5953   2.4377   2.1160   2.5775   3.4327   2.3521   2.6872   17.931   6.8527   16.533   6.1243 1.398073 9.190578 
1 1 1   19   24    7 o  110.820   3.3345  126.250   6.6045  127.838   12.556  125.643   7.7656  110.524   5.6803  111.117   3.4943 -0.5928116 6.669025 
1 1 1   19   24    8 o   60.090   3.6318   0.0000   0.0000  ?   ?    36.820   4.3647  ?   ?    60.090   3.6318      ?      ? 
1 1 1   19   24    9 o   61.259   3.7201   40.018   4.0383   37.189   7.5869   41.136   4.7701   59.087   6.4201   63.432   3.7600 -4.345356 7.440165 
1 1 1   19   24   10 f   48.828   2.7548   24.459   2.6871   24.801   3.7285   24.089   3.8761   49.217   3.7879   48.439   4.0010 0.7774391 5.509629 
1 1 1   19   24   11 o   64.029   2.6386   42.090   3.3679   44.441   4.6743   39.552   4.8568   65.967   3.5430   62.091   3.9110 3.875332 5.277177 
1 1 1   19   24   12 o   34.943   4.2185   12.960   2.7957   13.794   4.5717   12.462   3.5333   35.344   6.7102   34.543   5.1144 0.8002472 8.437034 
1 1 1   19   24   13 o   20.182   4.2108   4.1697   1.7719   3.3534   2.2185   5.6077   2.9444   17.821   5.5963   22.543   6.2931 -4.721975 8.421518 
1 1 1   19   24   14 o  103.791   2.4958  110.393   5.1721  112.770   7.1612  107.802   7.4779  105.040   3.4088  102.541   3.6463 2.499298 4.991525 
1 1 1   19   24   15 o   39.004   4.0150   14.370   2.8221   12.244   3.2544   20.814   5.6669   34.213   4.7561   43.794   6.4699 -9.581448 8.029965 
1 1 1   19   24   16 o   55.206   3.7558   33.506   3.8456   36.153   4.7695   28.587   6.5015   59.106   4.0347   51.307   6.3359 7.798805 7.511509 
1 1 1   19   24   17 o   29.049   4.0491   9.4923   2.2812   12.342   3.1666   6.4175   3.2890   34.322   4.6131   23.776   6.6558 10.54587 8.098195 
1 1 1   19   24   18 o   28.987   4.0301   9.2886   2.2508   8.8655   3.2090   9.6982   3.1579   28.240   5.8761   29.734   5.5170 -1.494461 8.060125 
1 1 1   19   24   19 o   58.944   2.7077   36.027   3.1825   38.454   4.4514   33.490   4.5516   61.072   3.6444   56.816   4.0055 4.255527 5.415350 
1 1 1   19   24   20 o   23.374   4.3452   6.2199   2.0963   7.7427   2.9604   4.6883   2.9689   26.273   5.7898   20.475   6.4808 5.797892 8.690362 
1 1 1   19   24   21 o   24.702   4.2360   6.7467   2.0274   6.1252   2.5666   7.7780   3.3062   23.374   5.5630   26.029   6.3896 -2.654934 8.471915 
1 1 1   19   24   22 o   18.721   4.2403   3.5853   1.7028   2.9972   2.0635   4.8404   3.0146   16.736   5.4137   20.707   6.5277 -3.971016 8.480546 
1 1 1   19   24   23 o   58.282   2.8131   30.039   2.9526   23.734   3.3905   49.828   6.0064   47.854   3.5426   68.710   4.3709 -20.85622 5.626222 
1 1 1   19   24   24 o   27.108   6.5942   7.7686   3.2654   13.070   9.1246   6.9900   3.4970   29.958   11.248   24.258   6.8864 5.699415 13.18832 
1 1 1   19   24   25 o   18.633   5.6714   2.0935   3.4387   1.0682   7.1547   2.4016   3.9213   19.765   8.8295   17.501   7.1201 2.264101 11.34270 
1 1 1   19   24   26 o   25.837   5.6480   8.4341   3.2383   9.6602   4.6222   7.2521   4.5382   27.604   7.9434   24.071   8.0313 3.533857 11.29599 
1 1 1   19   24   27 o   61.553   4.0777   41.322   4.8952   37.833   6.1768   47.213   8.0267   58.690   5.2622   64.415   6.2304 -5.724926 8.155304 
1 1 1   19   24   28 o   55.441   3.6224   34.811   3.8676   27.266   5.7834   40.915   5.2019   49.006   5.9007   61.876   4.2035 -12.86933 7.244821 
1 1 1   19   24   29 o   13.638   4.4018  -0.9261   2.4069   0.3295   4.5008  -1.4290   2.8484   15.768   7.0247   11.508   5.3061 4.260085 8.803517 
1 1 1   19   24   30 o   18.531   5.3076   3.4796   2.8133   2.3484   5.9393   3.8068   3.1944   18.772   8.2415   18.290   6.6905 0.4814243 10.61526 
1 1 1   19   24   31 o   29.014   4.8730   13.241   3.4048   1.5122   6.5675   17.553   3.9817   18.469   8.3460   39.559   5.0327 -21.09014 9.745914 
1 1 1   19   24   32 o   14.717   4.4085   1.2048   2.2243   2.5769   3.4840   0.2608   2.8899   16.429   6.7022   13.005   5.7288 3.424724 8.816999 
1 1 1   19   24   33 o   30.792   4.4424   11.933   2.7360   6.5432   3.8128   17.653   3.9283   22.101   7.3615   39.482   4.9748 -17.38169 8.884819 
1 1 1   19   24   34 o   16.693   4.7600   2.6627   2.4322   4.6869   3.8765   1.3484   3.1235   19.010   7.2772   14.377   6.1379 4.632659 9.520064 
1 1 1   19   25    0 o   9.9676   4.8094  -1.6810   3.9946  -1.6810   3.9946  -1.6810   3.9946   9.9676   6.8016   9.9676   6.8016 -0.000000 0.000000 
1 1 1   19   25    1 o   23.258   5.5113   5.2211   2.5344   4.9409   2.8052   6.4661   5.9130   21.359   6.2019   25.158   9.1123 -3.799591 11.02262 
1 1 1   19   25    2 o   12.000   3.7755  -1.0382   1.8585  -2.1778   2.5938   0.1643   2.6643   10.707   4.9849   13.292   5.6716 -2.584998 7.550966 
1 1 1   19   25    3 o   53.555   3.9006   29.929   3.9562   30.267   6.7789   29.754   4.8720   53.399   6.3474   53.711   4.5353 -0.3125916 7.801226 
1 1 1   19   25    4 o   36.194   4.5478   14.501   3.0812   12.717   4.9491   15.631   3.9373   33.624   7.5457   38.763   5.0787 -5.139244 9.095650 
1 1 1   19   25    5 o   56.087   3.6997   34.782   3.7510   27.638   6.4973   38.353   4.5940   50.933   6.3783   61.241   3.7507 -10.30865 7.399335 
1 1 1   19   25    6 o   26.027   4.4251   7.5115   2.2851   6.5141   3.2767   8.4559   3.1885   24.243   6.5872   27.810   5.9104 -3.566269 8.850115 
1 1 1   19   25    7 o   68.310   2.8310   47.354   3.8360   52.342   5.9021   43.707   5.0475   71.326   4.1374   65.294   3.8652 6.032074 5.662000 
1 1 1   19   25    8 o  116.868   3.6708  135.828   7.1092  155.852   15.528  130.518   7.9965  120.683   6.4336  113.053   3.5366 7.629456 7.341551 
1 1 1   19   25    9 o   53.167   3.1642   29.256   3.2572   29.101   5.3001   29.350   4.1290   52.830   5.0161   53.504   3.8586 -0.6738930 6.328487 
1 1 1   19   25   10 o   77.594   2.8496   61.915   4.3449   61.806   6.7979   61.990   5.6495   77.335   4.3951   77.852   3.6283 -0.5167236 5.699282 
1 1 1   19   25   11 o   33.466   3.8778   12.195   2.4705   10.488   3.7311   13.529   3.2968   30.830   6.2690   36.102   4.5660 -5.271984 7.755577 
1 1 1   19   25   12 o   70.835   3.2057   51.339   4.2677   54.702   7.5244   49.744   5.1818   72.073   5.2200   69.597   3.7227 2.476234 6.411475 
1 1 1   19   25   13 o   48.964   3.9536   25.669   3.5549   25.051   6.3704   25.948   4.2840   47.923   6.6464   50.005   4.2835 -2.081913 7.907198 
1 1 1   19   25   14 o   26.258   4.8498   8.4966   2.8534   11.171   3.4924   3.1269   4.9488   32.429   5.3846   20.087   8.0676 12.34269 9.699525 
1 1 1   19   25   15 o   51.586   4.4375   30.491   4.1768   33.944   5.1885   24.132   7.0406   56.955   4.5549   46.217   7.6169 10.73771 8.874905 
1 1 1   19   25   16 o   20.172   4.6376   4.4127   2.1380   4.0133   2.9027   4.8864   3.1611   19.342   6.4230   21.002   6.6913 -1.660757 9.275128 
1 1 1   19   25   17 o   25.894   4.6816   7.6542   2.4377   8.0080   3.4056   7.2824   3.4910   26.561   6.4631   25.226   6.7747 1.335659 9.363122 
1 1 1   19   25   18 f   33.251   3.4855   11.250   2.2315   10.083   2.7499   13.500   3.8185   31.009   4.4341   35.494   5.3791 -4.485186 6.971051 
1 1 1   19   25   19 o   17.900   4.0807   3.5526   1.7734   4.7474   2.2029   1.3523   2.9895   20.642   5.3073   15.159   6.2002 5.483487 8.161488 
1 1 1   19   25   20 o   23.636   4.3374   5.7746   1.9844   4.4625   2.4039   8.5819   3.5162   19.967   5.7228   27.305   6.5193 -7.338419 8.674808 
1 1 1   19   25   21 o   54.366   2.9444   30.909   3.1812   30.383   4.2532   31.578   4.7929   53.972   3.9401   54.759   4.3763 -0.7874870 5.888715 
1 1 1   19   25   22 o   13.597   3.9319   1.2307   1.5097   1.6748   1.6667  -0.7989   3.5630   13.382   4.8388   13.811   6.1988 -0.4294987 7.863806 
1 1 1   19   25   23 o   67.699   2.9266   45.400   3.1745   43.498   3.5267   53.520   7.2880   65.196   2.7046   70.201   5.1908 -5.004295 5.853197 
1 1 1   19   25   24 o   29.480   7.2038   11.440   4.5136   10.913   4.9910   13.803   10.575   29.265   8.2011   29.694   11.846 -0.4290676 14.40767 
1 1 1   19   25   25 o   30.543   5.4924   11.799   3.3729   10.538   5.0556   12.810   4.5278   28.552   8.3373   32.534   7.1524 -3.982838 10.98488 
1 1 1   19   25   26 o   50.418   4.7895   29.363   4.7993   31.735   7.2898   27.548   6.3761   51.940   7.0175   48.896   6.5201 3.044170 9.579003 
1 1 1   19   25   27 o   21.889   5.0803   6.1673   2.7368   2.6109   5.0541   7.6428   3.2555   18.572   7.8635   25.207   6.4346 -6.635599 10.16063 
1 1 1   19   25   28 f   53.297   4.1179   28.810   3.9114   42.299   7.9879   24.556   4.4860   59.346   6.7299   47.248   4.7473 12.09869 8.235801 
1 1 1   19   25   29 o   37.150   5.1846   17.860   3.4326   15.596   6.1909   18.866   4.1246   33.113   9.0801   41.186   5.0072 -8.073563 10.36920 
1 1 1   19   25   30 o   24.808   5.3085   8.2918   2.9138   6.8405   4.4932   9.3450   3.8277   22.579   7.9665   27.038   7.0184 -4.458580 10.61709 
1 1 1   19   25   31 o   22.622   5.0289   7.4078   3.2178  -1.1907   6.0602   10.784   3.7973   16.101   7.5389   29.144   6.6577 -13.04379 10.05782 
1 1 1   19   25   32 o   13.983   4.2084  -0.6150   2.2296   3.8054   3.5125  -3.5982   2.8856   18.067   6.9239   9.9000   4.7856 8.166605 8.416811 
1 1 1   19   25   33 o   28.161   4.6283   10.465   2.7161   6.7024   3.9102   13.974   3.7756   21.918   7.4549   34.405   5.4871 -12.48692 9.256562 
1 1 1   19   26    0 o   44.663   4.4492   21.220   5.4725   21.220   5.4725   21.220   5.4725   44.663   6.2921   44.663   6.2921 -0.000000 0.000000 
1 1 1   19   26    1 o   45.085   3.7200   21.265   3.3357   21.413   4.9890   21.145   4.4857   45.121   5.5285   45.048   4.9788 0.7371140E-01 7.439916 
1 1 1   19   26    2 o   57.885   2.9495   34.596   3.3341   34.997   4.2946   33.989   5.2895   58.494   3.6710   57.276   4.6176 1.218830 5.899019 
1 1 1   19   26    3 o   40.044   3.5265   16.772   2.7611   17.028   3.5707   16.390   4.3545   40.606   4.3968   39.481   5.5147 1.124779 7.052935 
1 1 1   19   26    4 o   53.528   3.0421   29.344   3.2452   26.908   4.3775   32.317   4.8355   51.085   4.2845   55.970   4.3197 -4.885044 6.084142 
1 1 1   19   26    5 o   84.610   3.0390   73.551   5.1314   78.350   7.5668   69.465   6.9823   87.128   4.3423   82.092   4.2527 5.036369 6.077950 
1 1 1   19   26    6 o   47.314   4.7154   24.467   3.6284   24.611   4.1604   24.008   7.4161   48.850   4.2583   45.779   8.4146 3.070679 9.430752 
1 1 1   19   26    7 o   33.339   5.8533   12.890   3.8819   12.682   5.3019   13.131   5.6993   33.145   8.0637   33.533   8.4865 -0.3876648 11.70661 
1 1 1   19   26    8 o   13.205   4.2708  -1.2361   2.1275  -1.1704   2.4217  -1.4579   4.4533   11.121   5.0446   15.289   6.8928 -4.167791 8.541593 
1 1 1   19   26    9 o   32.128   4.9573   11.675   2.8357   11.906   3.3124   11.038   5.4871   33.721   4.9114   30.536   8.6126 3.185705 9.914581 
1 1 1   19   26   10 o   38.354   4.4150   15.085   2.9352   13.960   3.4028   18.353   5.8014   36.567   4.6529   40.141   7.5046 -3.574406 8.829933 
1 1 1   19   26   11 o   30.914   4.7259   9.1571   2.4636   7.7108   2.7805   14.438   5.3131   26.538   5.4261   35.289   7.7392 -8.750778 9.451835 
1 1 1   19   26   12 o   53.238   3.7903   30.895   3.2820   31.555   3.7265   28.611   6.9298   55.495   3.3575   50.980   6.7966 4.515324 7.580636 
1 1 1   19   26   13 o   47.057   4.9805   25.878   4.3027   30.568   5.6650   19.484   6.6148   53.627   5.2818   40.488   8.4454 13.13890 9.961088 
1 1 1   19   26   14 o   72.139   3.7837   57.320   4.9521   60.598   5.9995   50.313   8.7724   76.513   3.9205   67.764   6.4727 8.748894 7.567485 
1 1 1   19   26   15 o   24.905   5.0057   7.9052   2.7834   9.8220   3.2454   2.5747   5.4121   29.868   5.6390   19.941   8.2722 9.926250 10.01134 
1 1 1   19   26   16 o   33.051   4.8218   12.358   2.6634   12.375   3.0322   12.302   5.5717   34.370   4.4111   31.731   8.5755 2.639242 9.643536 
1 1 1   19   26   17 o   34.562   4.4680   13.109   2.6127   12.832   3.0151   13.941   5.2346   34.974   4.3106   34.149   7.8276 0.8243484 8.936033 
1 1 1   19   26   18 o   22.828   4.5907   4.1047   2.0824   2.0270   2.3802   10.884   4.2994   15.198   5.7359   30.457   7.1691 -15.25886 9.181340 
1 1 1   19   26   19 o   47.325   3.4960   24.352   3.0437   25.237   3.7009   22.501   5.3502   49.305   3.7531   45.345   5.8994 3.959465 6.992082 
1 1 1   19   26   20 o   22.761   4.7533   5.5040   2.0246   5.0678   2.2912   7.0581   4.3243   21.244   5.3834   24.278   7.8354 -3.033754 9.506558 
1 1 1   19   26   21 o   28.478   5.1844   9.7801   2.8931   9.8569   3.5972   9.6395   4.8683   29.190   6.3393   27.766   8.2050 1.423967 10.36870 
1 1 1   19   26   22 o   16.565   5.2736   1.1835   2.0971   1.3798   2.1633  -1.8818   8.5479   13.615   5.3807   19.514   9.0714 -5.899312 10.54716 
1 1 1   19   26   23 o   27.913   5.7074   9.8413   3.3053   10.146   5.3837   9.6569   4.1874   27.800   8.7153   28.026   7.3715 -0.2259083 11.41472 
1 1 1   19   26   24 o   58.827   3.4601   37.374   3.9474   38.103   6.4156   36.931   5.0074   58.725   5.4624   58.930   4.2486 -0.2048225 6.920160 
1 1 1   19   26   25 o   32.628   7.8429   17.679   6.3750   19.095   7.1753   12.374   13.891   37.245   9.5797   28.010   12.421 9.235664 15.68580 
1 1 1   19   26   26 o   16.434   4.9148   0.1067   2.6174   5.2715   4.9353  -1.9143   3.0873   21.171   8.1850   11.697   5.4430 9.473243 9.829599 
1 1 1   19   26   27 o   16.482   4.8937   2.0904   2.5499   1.0085   5.0211   2.4664   2.9599   16.879   7.4785   16.085   6.3138 0.7947826 9.787333 
1 1 1   19   26   28 o   14.558   4.5088   0.6215   2.4155  -0.7519   4.3920   1.2171   2.8923   14.780   6.7289   14.337   6.0033 0.4433680 9.017675 
1 1 1   19   26   29 o   18.208   4.8529   3.8164   2.4313   2.6934   3.9709   4.4898   3.0751   17.208   7.1086   19.208   6.6084 -2.000385 9.705845 
1 1 1   19   26   30 o   10.708   3.6523  -3.2470   2.2009  -4.3784   3.8709  -2.7065   2.6754   11.423   5.5255   9.9936   4.7775 1.429704 7.304502 
1 1 1   19   26   31 o   28.035   6.2513   10.800   3.4845   14.503   7.4721   9.7710   3.9390   28.818   10.263   27.252   7.1411 1.566008 12.50265 
1 1 1   19   26   32 o   13.261   4.2063  -0.0107   2.3249  -0.8735   3.5510   0.6367   3.0758   12.956   5.9536   13.566   5.9436 -0.6106501 8.412601 
1 1 1   19   27    0 o   22.577   5.7260   7.0012   3.3343   7.0012   3.3343   7.0012   3.3343   22.577   8.0978   22.577   8.0978 -0.000000 0.000000 
1 1 1   19   27    1 o   56.018   3.4369   31.954   3.7146   35.889   6.2605   29.816   4.6147   58.354   5.3643   53.682   4.2982 4.671482 6.873882 
1 1 1   19   27    2 o   29.697   5.7432   9.9676   3.6431   14.303   5.4117   6.3743   4.9266   35.240   7.8779   24.155   8.3592 11.08547 11.48645 
1 1 1   19   27    3 o   40.232   4.0467   16.400   3.0153   15.156   3.5839   19.416   5.5791   38.130   4.6995   42.334   6.5893 -4.204124 8.093472 
1 1 1   19   27    4 o   49.198   3.6637   25.681   3.4051   26.159   4.2119   24.778   5.7851   50.291   4.1875   48.106   6.0129 2.184998 7.327396 
1 1 1   19   27    5 o   18.300   5.0794   2.8347   2.4144   3.4933   2.6470  -0.4265   5.8903   18.324   6.1337   18.276   8.0982 0.4803658E-01 10.15890 
1 1 1   19   27    6 o   29.203   7.2267   10.175   4.9212   9.2398   9.6531   10.503   5.7204   28.784   11.369   29.623   8.9240 -0.8385296 14.45337 
1 1 1   19   27    7 o   19.960   5.2915   3.5723   2.5250   3.3622   2.8763   4.2785   5.2726   18.242   6.3800   21.677   8.4437 -3.435020 10.58305 
1 1 1   19   27    8 o   27.902   4.9972   9.0883   2.6584   9.5052   3.1762   8.1131   4.8578   29.457   5.5934   26.346   8.2826 3.110891 9.994400 
1 1 1   19   27    9 o   82.913   3.0422   71.180   4.7697   70.440   5.8559   72.639   8.2216   82.801   3.5362   83.026   4.9513 -0.2249756 6.084367 
1 1 1   19   27   10 o   41.293   5.9533   20.592   3.1384   20.794   3.3386   19.065   9.2012   44.908   3.7172   37.678   11.311 7.230099 11.90655 
1 1 1   19   27   11 o   26.364   4.7071   6.7163   2.3182   4.8729   2.7171   11.648   4.4443   20.923   6.1128   31.804   7.1598 -10.88081 9.414289 
1 1 1   19   27   12 o   28.081   5.0620   8.6492   2.5573   8.2091   2.9395   10.019   5.1857   27.276   5.5810   28.885   8.4468 -1.608826 10.12406 
1 1 1   19   27   13 o   37.467   4.3544   17.588   2.7669   21.534   3.4228   10.147   4.7004   45.664   3.7478   29.271   7.8612 16.39279 8.708856 
1 1 1   19   27   14 o   17.211   5.0511   1.4500   2.9072  -0.1134   4.1118   3.0128   4.1109   15.574   6.8474   18.848   7.4274 -3.273598 10.10211 
1 1 1   19   27   15 o   40.154   3.8325   17.264   3.0303   16.733   3.9343   18.040   4.7516   39.633   4.9634   40.675   5.8409 -1.042118 7.665008 
1 1 1   19   27   16 o   27.674   4.3815   10.374   2.6191   14.322   3.1900   2.2055   4.5880   36.938   4.3180   18.410   7.6253 18.52847 8.763000 
1 1 1   19   27   17 o   12.879   4.1054  -1.9596   1.9035  -3.1024   2.1765   1.7576   3.9254   8.6908   4.1917   17.066   7.0601 -8.375529 8.210699 
1 1 1   19   27   18 f   53.307   3.2672   29.715   3.1869   29.096   3.7975   31.189   5.8607   52.987   3.5834   53.627   5.4643 -0.6403770 6.534470 
1 1 1   19   27   19 o   22.311   4.8350   5.2598   2.1135   4.6255   2.4320   7.2165   4.2715   20.197   5.7460   24.425   7.7778 -4.228762 9.670070 
1 1 1   19   27   20 o   28.384   6.1212   6.9872   2.3545   6.2206   2.4494   16.313   8.5434   23.493   5.3337   33.275   11.019 -9.782101 12.24232 
1 1 1   19   27   21 o   30.386   5.6203   13.011   2.6537   13.561   2.7723   6.9931   9.1719   35.936   3.8573   24.837   10.558 11.09878 11.24057 
1 1 1   19   27   22 o   22.368   5.5919   6.0489   2.6263   6.5245   2.7544   1.2879   8.7155   23.732   5.8360   21.004   9.5403 2.727785 11.18371 
1 1 1   19   27   23 o   18.667   4.4800   2.0320   1.4845   1.1898   1.5869   7.9322   4.2003   12.127   4.6521   25.207   7.6577 -13.08053 8.960026 
1 1 1   19   27   24 o   27.215   7.9982   7.7413   5.8936   4.2432   6.5871   21.780   13.196   21.236   8.9836   33.195   13.236 -11.95933 15.99640 
1 1 1   19   27   25 o   18.766   5.5533   3.0426   3.4814   3.3227   5.1981   2.8148   4.6882   19.216   8.0474   18.316   7.6547 0.8995266 11.10652 
1 1 1   19   27   26 o   26.592   8.6050   0.0000   0.0000  ?   ?    9.9518   5.2130  ?   ?    26.592   8.6050      ?      ? 
1 1 1   19   27   27 o   16.799   4.6996   1.6138   2.5247   5.4253   3.8744  -1.1990   3.3284   20.918   7.3959   12.680   5.8005 8.238212 9.399210 
1 1 1   19   27   28 f   16.854   4.4595   0.7310   2.4870   7.0947   3.7877  -4.0916   3.2974   23.170   7.3187   10.538   5.0976 12.63224 8.918983 
1 1 1   19   27   29 o   19.471   5.0313   4.3466   2.4935   6.8110   4.1706   2.9755   3.1107   22.287   7.6932   16.655   6.4860 5.631321 10.06251 
1 1 1   19   27   30 o   15.057   4.5206   1.5011   2.3773   0.5541   3.8034   2.1083   3.0455   14.695   6.5099   15.419   6.2742 -0.7239466 9.041232 
1 1 1   19   27   31 o   35.380   5.2418   21.264   3.7950   8.2088   7.1334   26.418   4.4819   22.390   9.4043   48.370   4.6329 -25.97996 10.48354 
1 1 1   19   28    0 o   48.577   4.5627   25.826   6.0950   25.826   6.0950   25.826   6.0950   48.577   6.4526   48.577   6.4526 -0.000000 0.000000 
1 1 1   19   28    1 o   21.106   4.9110   4.8885   2.3839   5.2542   3.0211   4.2849   3.8808   21.713   6.4740   20.499   7.3864 1.213190 9.822039 
1 1 1   19   28    2 o   34.787   5.5741   14.098   3.7827   14.935   5.5505   13.373   5.1691   35.713   7.9746   33.860   7.7901 1.852726 11.14812 
1 1 1   19   28    3 o   28.440   5.8354   8.8475   3.7607   14.863   5.7622   4.3835   4.9637   35.418   8.2755   21.462   8.2293 13.95595 11.67070 
1 1 1   19   28    4 o   40.074   4.8442   19.697   3.3545   22.883   4.1120   13.358   5.7999   46.852   4.3883   33.296   8.6376 13.55620 9.688448 
1 1 1   19   28    5 o   32.831   6.1208   13.569   4.2714   17.133   5.6203   8.6968   6.5720   38.543   7.5605   27.119   9.6280 11.42366 12.24167 
1 1 1   19   28    6 o   23.643   5.7879   5.2726   3.0517   3.7995   3.5638   9.3216   5.9085   19.486   7.0726   27.799   9.1639 -8.313896 11.57584 
1 1 1   19   28    7 o   56.429   3.7184   33.988   3.8538   34.247   4.6402   33.412   6.9192   57.464   4.0375   55.395   6.2453 2.069298 7.436793 
1 1 1   19   28    8 o   22.976   4.9533   6.2292   2.3237   6.8031   2.6053   3.9968   5.1384   24.841   5.3952   21.110   8.3086 3.730900 9.906618 
1 1 1   19   28    9 f   45.691   3.7782   22.482   3.1023   22.847   3.6888   21.598   5.7339   46.977   3.9261   44.404   6.4564 2.572834 7.556465 
1 1 1   19   28   10 o   67.513   3.1343   47.327   3.9930   46.646   4.8882   48.692   6.9221   67.273   3.6331   67.753   5.1083 -0.4803162 6.268558 
1 1 1   19   28   11 o   15.921   4.6355   0.8761   2.1390   0.0129   2.4877   3.3241   4.1893   12.510   5.4121   19.331   7.5272 -6.821111 9.270916 
1 1 1   19   28   12 o   26.295   4.6613   8.8129   2.5759   10.847   3.0791   4.0686   4.7021   31.988   4.8128   20.602   7.9843 11.38631 9.322672 
1 1 1   19   28   13 o   44.164   4.1420   23.233   3.0439   25.909   3.6567   17.193   5.4928   50.017   3.6555   38.312   7.4339 11.70483 8.284042 
1 1 1   19   28   14 o   39.305   4.4735   17.365   3.3840   18.131   4.5161   16.383   5.1102   40.955   5.5134   37.655   7.0464 3.299934 8.947022 
1 1 1   19   28   15 o   17.637   4.6725   1.6243   2.6745   5.8761   3.6406  -3.3608   3.9420   22.554   7.1804   12.721   5.9808 9.832930 9.344946 
1 1 1   19   28   16 o   22.869   5.0459   6.2164   2.5241   6.7775   3.0521   5.0021   4.4898   24.275   6.2504   21.464   7.9231 2.810558 10.09174 
1 1 1   19   28   17 o   47.080   3.5430   24.791   3.0659   26.823   3.7834   20.903   5.2325   50.744   3.7280   43.416   6.0260 7.327976 7.085948 
1 1 1   19   28   18 o   33.102   5.5685   16.812   3.0113   18.139   3.1952   6.2726   9.0070   41.631   3.8375   24.574   10.455 17.05710 11.13691 
1 1 1   19   28   19 o   37.232   5.5139   24.284   3.3452   26.902   3.5592   4.4525   9.7954   50.845   3.5000   23.620   10.458 27.22487 11.02781 
1 1 1   19   28   20 o   22.559   5.1722   6.7379   2.4354   7.5189   2.5291  -3.2221   9.0318   25.945   5.0542   19.173   9.0257 6.772167 10.34445 
1 1 1   19   28   21 o   19.621   4.4957   4.6170   1.9969   5.2907   2.2920   2.4942   4.0686   21.547   5.3390   17.694   7.2346 3.853476 8.991302 
1 1 1   19   28   22 o   16.947   4.8543   2.3057   2.5271   2.1628   3.2830   2.5134   3.9588   16.343   6.5681   17.550   7.1495 -1.207111 9.708503 
1 1 1   19   28   23 o   24.110   6.7304   6.0777   2.9530   5.9072   3.0286   9.3651   13.298   22.175   6.4459   26.045   11.817 -3.870230 13.46072 
1 1 1   19   28   24 o   11.635   3.7391   0.0901   0.9552   0.0441   0.9869   0.7720   3.7988   8.0416   3.4421   15.228   6.6389 -7.186570 7.478236 
1 1 1   19   28   25 o   17.600   5.1746   2.3183   3.2262   4.7179   4.0958  -1.6045   5.2368   19.884   7.5185   15.315   7.1120 4.569244 10.34930 
1 1 1   19   28   26 o   39.005   5.2580   19.276   3.9804   21.384   5.4564   16.879   5.8193   42.511   6.4176   35.499   8.3307 7.012718 10.51596 
1 1 1   19   28   27 o   18.319   4.8569   2.5644   2.9777   7.7313   4.0291  -3.6543   4.4202   23.869   7.5492   12.769   6.1129 11.10019 9.713812 
1 1 1   19   28   28 o   22.561   5.8666   7.0155   3.3821   6.2273   4.2357   8.4022   5.6180   21.458   7.7182   23.664   8.8373 -2.206476 11.73325 
1 1 1   19   28   29 o   32.241   4.6538   12.870   2.8493   14.093   4.5494   12.081   3.6549   32.954   7.1052   31.527   6.0123 1.427597 9.307634 
1 1 1   19   28   30 f   29.644   4.9796   12.248   3.0302   8.9712   4.7172   14.550   3.9539   24.416   8.1881   34.871   5.6693 -10.45511 9.959221 
1 1 1   19   29    0 o   11.484   5.1773   0.8656   3.6055   0.8656   3.6055   0.8656   3.6055   11.484   7.3218   11.484   7.3218 -0.000000 0.000000 
1 1 1   19   29    1 o   18.426   5.3328   1.6497   3.2749   4.3837   4.6326  -1.0816   4.6303   21.137   7.9949   15.715   7.0596 5.421902 10.66570 
1 1 1   19   29    2 o   37.305   5.3093   16.124   3.8676   17.944   5.2683   13.996   5.6958   40.446   6.5129   34.164   8.3867 6.282009 10.61856 
1 1 1   19   29    3 o   21.851   5.1888   3.4204   3.4951   10.212   4.7108  -4.8966   5.2128   29.399   7.8583   14.304   6.7782 15.09441 10.37769 
1 1 1   19   29    4 o   44.170   5.1430   22.521   4.2956   16.665   6.1529   28.089   5.9997   37.326   8.4393   51.014   5.8805 -13.68785 10.28604 
1 1 1   19   29    5 o   33.039   5.0201   14.613   3.1778   18.253   3.8300   6.5707   5.6928   41.718   4.5903   24.360   8.9295 17.35842 10.04021 
1 1 1   19   29    6 o   74.269   3.9387   57.607   5.6180   53.707   6.9408   65.017   9.5668   71.322   4.8658   77.216   6.1948 -5.893860 7.877346 
1 1 1   19   29    7 f   23.576   5.4236   6.4253   2.8498   6.7960   3.4290   5.5973   5.1243   24.317   6.7923   22.834   8.4574 1.482338 10.84722 
1 1 1   19   29    8 o   29.030   4.9681   9.6956   2.6140   9.6464   3.0473   9.8325   5.0858   29.636   5.3357   28.425   8.3820 1.210661 9.936166 
1 1 1   19   29    9 o   50.444   3.6332   29.457   3.2092   33.191   3.8978   21.599   5.6542   56.737   3.4350   44.152   6.4031 12.58511 7.266306 
1 1 1   19   29   10 o   22.190   5.0296   5.5454   2.4161   5.4605   2.9076   5.7347   4.3427   21.891   6.3003   22.489   7.8419 -0.5973721 10.05927 
1 1 1   19   29   11 o   19.140   4.3359   3.9570   2.3285   6.6686   2.7762  -2.4749   4.2758   24.321   5.7841   13.960   6.4610 10.36116 8.671793 
1 1 1   19   29   12 o   33.090   4.5007   12.711   2.6174   13.288   3.1107   11.311   4.8435   35.553   4.3747   30.626   7.8669 4.926788 9.001458 
1 1 1   19   29   13 o   29.401   4.6740   9.3014   2.4189   8.5228   2.8014   11.583   4.7957   27.796   5.2312   31.006   7.7474 -3.209858 9.348087 
1 1 1   19   29   14 f   22.664   5.0565   5.9709   2.4990   6.0328   3.0832   5.8524   4.2665   22.831   6.4614   22.496   7.7797 0.3349209 10.11299 
1 1 1   19   29   15 o   29.283   6.7110   8.9798   3.6348   7.3766   3.9948   16.692   8.7617   24.750   7.4578   33.816   11.159 -9.066229 13.42195 
1 1 1   19   29   16 o   30.466   5.9376   12.360   3.1850   12.859   3.4000   8.7822   9.1012   34.556   4.9196   26.376   10.808 8.180536 11.87523 
1 1 1   19   29   17 f   30.748   5.7479   4.0383   2.9899   0.7308   3.1800   29.258   8.7810   14.539   6.1997   46.957   9.6808 -32.41834 11.49579 
1 1 1   19   29   18 o   29.960   4.5470   9.9063   2.4215   9.0679   2.8387   12.146   4.6402   28.485   5.1737   31.436   7.4789 -2.951456 9.094019 
1 1 1   19   29   19 o   31.217   4.9318   11.981   2.5800   12.309   2.9060   10.759   5.6063   34.010   4.2723   28.423   8.8904 5.586645 9.863594 
1 1 1   19   29   20 o   26.999   4.6872   8.9314   2.4307   9.5290   2.8833   7.4630   4.5196   29.648   4.8624   24.350   8.0148 5.298601 9.374440 
1 1 1   19   29   21 o   12.387   3.9206  -1.3952   1.5842  -2.2518   1.7615   2.2313   3.6242   8.0034   3.8381   16.771   6.8377 -8.767317 7.841276 
1 1 1   19   29   22 o   20.016   5.2491   4.5895   2.7354   4.2330   3.4720   5.1729   4.4415   19.205   6.9799   20.827   7.8418 -1.622456 10.49826 
1 1 1   19   29   23 o   21.219   6.3981   4.1422   2.6443   4.0301   2.6984   6.8580   13.280   18.497   6.1929   23.941   11.198 -5.444210 12.79624 
1 1 1   19   29   24 o   52.206   2.5637   20.464   2.1810   15.258   2.3852   47.011   5.3862   38.242   3.1186   66.169   4.0701 -27.92693 5.127460 
1 1 1   19   29   25 o   22.999   5.6524   6.4405   3.2849   3.5209   4.2671   10.688   5.1466   18.438   7.4558   27.560   8.4976 -9.121923 11.30479 
1 1 1   19   29   26 o   21.969   6.7270   5.7486   4.0243   5.2987   4.2364   9.9065   12.879   20.209   7.6450   23.729   11.071 -3.519072 13.45390 
1 1 1   19   29   27 o   26.305   5.8375   10.005   3.4962   11.794   4.8684   8.1011   5.0240   28.982   8.0926   23.629   8.4151 5.353016 11.67494 
1 1 1   19   29   28 o   15.121   4.8573  -1.4631   3.0921  -4.2691   3.8206   3.8647   5.2645   11.362   5.4947   18.880   8.0114 -7.518412 9.714679 
1 1 1   19   30    0 o   21.234   7.4155   7.5760   5.2944   7.5760   5.2944   7.5760   5.2944   21.234   10.487   21.234   10.487 -0.000000 0.000000 
1 1 1   19   30    1 f   30.200   6.1045   11.285   3.8723   11.400   5.4304   11.166   5.5233   30.391   8.5668   30.010   8.6987 0.3809681 12.20894 
1 1 1   19   30    2 o   20.257   5.7803   3.2439   3.7023   5.0756   5.0588   1.1315   5.4327   22.030   8.3482   18.483   7.9972 3.546925 11.56058 
1 1 1   19   30    3 o   23.580   6.0351   6.1992   3.7309   8.0985   5.2788   4.3035   5.2737   25.865   8.6618   21.296   8.4060 4.569092 12.07013 
1 1 1   19   30    4 o   42.557   4.4351   19.530   3.6705   18.036   4.6136   22.104   6.0585   40.769   5.6582   44.344   6.8312 -3.575069 8.870255 
1 1 1   19   30    5 o   37.077   5.0584   15.303   3.5030   14.125   4.2932   17.651   6.0591   35.908   5.9780   38.246   8.1617 -2.337284 10.11680 
1 1 1   19   30    6 o   31.459   5.4582   12.353   3.1235   13.063   3.5481   9.9071   6.5851   34.961   5.0743   27.957   9.6654 7.003664 10.91642 
1 1 1   19   30    7 o   16.838   4.9713   1.5762   2.7167   1.8984   3.3653   0.9732   4.6032   16.448   6.6335   17.228   7.4062 -0.7799854 9.942577 
1 1 1   19   30    8 o   29.983   5.2247   10.270   2.8599   9.8370   3.3457   11.444   5.5111   29.637   5.8529   30.328   8.6564 -0.6918888 10.44936 
1 1 1   19   30    9 f   39.199   4.8795   19.383   3.0703   21.282   3.5615   13.886   6.0586   45.193   3.9404   33.206   8.9281 11.98651 9.758971 
1 1 1   19   30   10 o   35.412   4.5337   14.873   2.8200   16.058   3.4003   12.261   5.0471   39.058   4.3530   31.766   7.9543 7.291220 9.067493 
1 1 1   19   30   11 o   18.806   5.0098   3.5109   2.5151   3.8615   3.0872   2.8187   4.3373   18.951   6.6115   18.661   7.5287 0.2900696 10.01968 
1 1 1   19   30   12 o   32.204   6.2386   13.693   3.0296   13.976   3.1532   10.294   10.930   36.373   4.3345   28.034   11.700 8.339756 12.47718 
1 1 1   19   30   13 o   40.717   6.5371   28.287   3.6479   29.516   3.7676   9.8673   14.590   53.300   3.5343   28.134   12.587 25.16590 13.07415 
1 1 1   19   30   14 o   27.072   6.2951   7.3440   2.7070   6.7439   2.8430   13.168   8.8570   24.196   5.9162   29.948   11.114 -5.751488 12.59018 
1 1 1   19   30   15 o   36.009   5.9820   18.902   3.2657   19.825   3.4799   12.090   9.4533   43.371   4.0118   28.647   11.271 14.72330 11.96404 
1 1 1   19   30   16 o   25.035   5.4337   7.6763   3.2018   11.126   4.5178   4.1950   4.5382   29.992   7.5351   20.077   7.8309 9.915764 10.86737 
1 1 1   19   30   17 o   17.783   4.6199   3.0010   2.4807   5.3598   3.0368  -1.7295   4.3005   21.319   6.5181   14.246   6.5488 7.072680 9.239780 
1 1 1   19   30   18 o   20.883   5.0064   5.0489   2.3790   5.0597   2.8422   5.0238   4.3479   20.792   6.2958   20.974   7.7860 -0.1821804 10.01288 
1 1 1   19   30   19 o   16.756   4.7531   2.4312   2.1649   2.6494   2.4363   1.6122   4.7199   16.088   5.8470   17.424   7.4953 -1.336435 9.506139 
1 1 1   19   30   20 o   46.830   3.5374   24.045   3.0505   23.901   3.6748   24.365   5.4708   47.470   3.8707   46.190   5.9220 1.279545 7.074799 
1 1 1   19   30   21 o   34.831   3.7312   11.325   2.2997   8.3841   2.6430   20.490   4.6663   27.145   5.0568   42.516   5.4878 -15.37029 7.462319 
1 1 1   19   30   22 o   37.145   6.5312   21.884   3.0242   22.063   3.0945   18.079   14.268   45.795   3.3786   28.494   12.618 17.30091 13.06234 
1 1 1   19   30   23 o   17.508   4.5447   3.3327   2.3718   5.1608   2.7189  -2.4867   4.8510   20.710   6.1350   14.305   6.7066 6.404764 9.089399 
1 1 1   19   30   24 o   25.764   4.4034   7.0616   1.7526   6.5563   1.8998   9.9477   4.5408   24.685   3.8482   26.843   7.9216 -2.158117 8.806812 
1 1 1   19   30   25 o   22.003   6.7608   6.3215   4.5487   6.3051   4.8251   6.4524   13.635   21.418   8.1422   22.588   10.795 -1.169605 13.52166 
1 1 1   19   30   26 o   13.809   4.3216  -1.3393   2.6313  -5.8285   3.7683   2.9325   3.6759   10.573   5.1938   17.046   6.9087 -6.472795 8.643286 
1 1 1   19   30   27 o   35.245   6.4238   20.604   4.8285   15.932   8.6099   22.748   5.8319   28.245   10.836   42.245   6.9024 -14.00071 12.84751 
1 1 1   19   31    0 o   13.811   6.2473   1.5606   5.2880   1.5606   5.2880   1.5606   5.2880   13.811   8.8350   13.811   8.8350 -0.000000 0.000000 
1 1 1   19   31    1 o   36.160   5.5472   16.177   4.1347   23.488   5.7655   8.4354   5.9329   46.096   6.2537   26.224   9.1639 19.87254 11.09437 
1 1 1   19   31    2 o   36.518   5.3039   15.753   3.7411   15.224   5.4299   16.232   5.1617   35.669   7.8248   37.367   7.1623 -1.697487 10.60788 
1 1 1   19   31    3 o   26.456   5.7954   8.0096   3.3706   5.8600   4.3084   11.401   5.4113   22.628   7.8185   30.284   8.5566 -7.655462 11.59070 
1 1 1   19   31    4 o   27.050   5.7609   8.4841   3.3328   6.6121   4.2488   11.478   5.3732   23.705   7.7710   30.395   8.5066 -6.689381 11.52175 
1 1 1   19   31    5 o   36.480   4.9795   14.058   3.4619   10.094   4.2726   21.635   5.9070   29.135   7.3326   43.826   6.7391 -14.69136 9.959092 
1 1 1   19   31    6 o   19.463   5.3194   3.5410   3.0416   5.0156   3.9018   1.2568   4.8561   21.189   7.4289   17.738   7.6155 3.450745 10.63885 
1 1 1   19   31    7 o   59.877   4.0568   39.889   4.7238   42.906   6.1924   35.689   7.3059   63.345   4.8878   56.408   6.4760 6.937328 8.113503 
1 1 1   19   31    8 o   18.725   5.7303   2.1661   2.8029   2.4083   2.9555   0.0000   8.8376   16.482   6.3419   20.968   9.5459 -4.485977 11.46052 
1 1 1   19   31    9 o   56.397   6.4762   38.491   4.1844   38.199   4.4274   40.934   12.807   60.579   3.6543   52.216   12.426 8.363010 12.95238 
1 1 1   19   31   10 f   23.604   6.3526   6.1530   3.1128   6.4128   3.2391   3.0151   11.257   23.346   6.6277   23.862   10.840 -0.5165253 12.70517 
1 1 1   19   31   11 o   22.835   6.9340   0.2052   2.7379  -0.8639   2.8146   19.033   11.811   12.154   5.4796   33.515   12.740 -21.36065 13.86807 
1 1 1   19   31   12 o   22.734   6.5587   4.9449   2.8634   5.0302   2.9299   3.1284   13.522   20.803   6.4110   24.665   11.444 -3.862156 13.11732 
1 1 1   19   31   13 o   17.252   4.7979   2.0342   2.0814   1.2537   2.3576   4.7916   4.4315   13.726   5.5454   20.778   7.8311 -7.051970 9.595714 
1 1 1   19   31   14 o   18.361   4.6873   3.7384   2.2263   4.6521   2.5653   0.9499   4.4814   20.071   5.9619   16.651   7.2345 3.420563 9.374533 
1 1 1   19   31   15 o   30.993   4.6730   12.132   2.6918   13.757   3.2780   8.7646   4.7172   35.795   4.5788   26.191   8.1475 9.604269 9.345958 
1 1 1   19   31   16 o   30.774   4.6560   13.134   2.7143   16.107   3.2433   6.1835   4.9588   38.944   4.1641   22.603   8.3292 16.34128 9.312096 
1 1 1   19   31   17 f   29.802   5.2221   11.342   3.2862   15.688   4.5810   6.7354   4.7166   36.467   6.5160   23.137   8.1623 13.32981 10.44419 
1 1 1   19   31   18 o   26.807   4.5189   9.4898   2.6763   13.143   3.4195   3.7136   4.2997   34.582   4.9441   19.032   7.5655 15.55075 9.037745 
1 1 1   19   31   19 o   43.655   3.8287   21.817   2.9608   22.327   3.5126   20.566   5.5032   45.794   3.8352   41.516   6.6277 4.277470 7.657385 
1 1 1   19   31   20 o   34.122   4.3392   13.403   2.5971   12.906   3.0608   14.678   4.9077   34.397   4.4492   33.847   7.4511 0.5497856 8.678370 
1 1 1   19   31   21 o   18.197   6.2956   0.3244   2.1144   0.1301   2.1395   8.4615   13.845   11.524   5.0028   24.870   11.555 -13.34571 12.59116 
1 1 1   19   31   22 o   40.138   3.7585   17.117   2.8181   15.091   3.3571   21.949   5.1856   37.046   4.5310   43.229   5.9979 -6.182713 7.516912 
1 1 1   19   31   23 o   24.497   5.2819   7.8588   3.0039   4.5529   4.0430   11.933   4.4880   19.210   7.4121   29.783   7.5269 -10.57367 10.56376 
1 1 1   19   31   24 o   27.808   5.0177   9.7251   2.6356   9.0316   3.1510   11.340   4.8089   27.226   5.9506   28.390   8.0807 -1.164015 10.03530 
1 1 1   19   31   25 o   31.905   6.0700   16.453   4.5033   8.7665   7.2064   21.378   5.7682   23.418   9.6105   40.392   7.4174 -16.97405 12.14003 
1 1 1   19   31   26 o   24.979   6.1609   10.018   4.4809   2.7973   6.8546   15.406   5.9214   18.567   8.4405   31.390   8.9770 -12.82367 12.32189 
1 1 1   19   32    0 o   15.154   5.8588   3.7246   3.5293   3.7246   3.5293   3.7246   3.5293   15.154   8.2855   15.154   8.2855 -0.000000 0.000000 
1 1 1   19   32    1 f   38.299   5.7248   18.038   4.3250   20.796   5.9914   15.037   6.2497   42.489   7.0505   34.110   9.0213 8.378902 11.44959 
1 1 1   19   32    2 o   36.197   7.6636   12.289   3.7908   10.663   3.9537   30.808   13.345   30.162   6.7272   42.233   13.772 -12.07020 15.32715 
1 1 1   19   32    3 o   64.892   6.3607   54.972   5.6507   56.959   6.2630   46.274   13.103   73.434   4.2644   56.350   11.985 17.08318 12.72140 
1 1 1   19   32    4 o   33.299   6.4329   16.067   4.1125   17.162   4.4220   9.0525   11.190   39.540   5.5918   27.059   11.587 12.48060 12.86576 
1 1 1   19   32    5 o   28.014   7.2267   8.6614   3.9864   7.7301   4.2701   14.979   11.122   25.111   7.7398   30.918   12.206 -5.806501 14.45336 
1 1 1   19   32    6 o   23.929   6.8936   2.9578   3.0694   1.7868   3.2004   16.387   10.838   15.875   6.4414   31.982   12.190 -16.10740 13.78729 
1 1 1   19   32    7 o   66.715   4.3814   47.296   5.8461   47.296   5.8461  ?   ?    66.715   4.3814  ?   ?       ?      ? 
1 1 1   19   32    8 o   29.033   8.1864   12.647   7.1574   13.077   9.4261   12.063   10.999   29.506   11.333   28.560   11.817 0.9458942 16.37273 
1 1 1   19   32    9 o   24.787   5.3061   6.1333   2.9951   2.5786   3.6922   12.973   5.1216   17.434   6.9824   32.141   7.9915 -14.70709 10.61217 
1 1 1   19   32   10 o   30.114   5.0128   12.383   2.9799   14.618   3.5176   6.7039   5.6077   36.801   4.7792   23.427   8.8132 13.37451 10.02561 
1 1 1   19   32   11 f   71.930   3.3508   56.928   4.4615   59.206   5.4625   52.362   7.7324   75.223   3.6309   68.637   5.6328 6.586113 6.701614 
1 1 1   19   32   12 o   23.632   4.9982   7.1838   2.6483   8.5544   3.1849   4.1134   4.7671   27.143   6.0256   20.121   7.9763 7.022131 9.996481 
1 1 1   19   32   13 o   22.600   5.1510   6.3596   2.7139   7.4250   3.3724   4.4014   4.5720   24.900   6.6457   20.299   7.8718 4.600904 10.30199 
1 1 1   19   32   14 o   56.110   3.8910   35.130   4.3230   36.381   5.8097   33.579   6.4709   57.690   5.0353   54.530   5.9334 3.160748 7.781981 
1 1 1   19   32   15 o   31.065   4.8036   11.346   2.8723   9.5643   3.7199   13.977   4.5199   28.109   6.7020   34.021   6.8833 -5.912605 9.607141 
1 1 1   19   32   16 o   23.062   5.0206   6.4965   2.4655   6.1062   3.0672   7.2093   4.1448   22.424   6.4766   23.700   7.6733 -1.275764 10.04117 
1 1 1   19   32   17 o   32.940   5.6983   14.031   3.7260   17.983   5.7501   11.171   4.8920   37.089   7.9804   28.790   8.1360 8.299147 11.39656 
1 1 1   19   32   18 o   11.569   3.8687  -2.7025   2.3677  -1.4973   2.9785  -4.7714   3.9026   11.699   5.4061   11.439   5.5355 0.2600174 7.737405 
1 1 1   19   32   19 o   30.786   5.0336   11.257   3.0212   8.2405   3.8398   16.159   4.8951   25.411   7.2169   36.161   7.0190 -10.74966 10.06724 
1 1 1   19   32   20 o   46.842   4.2899   24.587   3.6377   22.975   4.2792   28.787   6.9073   45.605   4.6916   48.079   7.1834 -2.473793 8.579741 
1 1 1   19   32   21 o   23.756   6.3193   7.0899   3.0556   7.0899   3.0556  ?   ?    23.756   6.3193  ?   ?       ?      ? 
1 1 1   19   32   22 o   11.418   3.6854  -0.2639   1.6125   0.5423   1.7415  -5.1085   4.2691   11.063   4.6467   11.772   5.7217 -0.7091446 7.370827 
1 1 1   19   32   23 o   46.350   4.0798   24.371   3.3989   23.168   3.9962   27.518   6.4627   45.863   4.3566   46.837   6.8992 -0.9734154 8.159548 
1 1 1   19   32   24 o   17.293   5.0715   2.9638   2.9170   4.2337   4.0822   1.6390   4.1697   18.633   7.3828   15.952   6.9551 2.680824 10.14292 
1 1 1   19   33    0 o   27.556   10.429   16.098   10.991   16.098   10.991   16.098   10.991   27.556   14.749   27.556   14.749 -0.000000 0.000000 
1 1 1   19   33    1 o   24.920   6.4569   6.8345   5.0226   13.637   6.6609  -2.1312   7.6468   31.428   9.6626   18.413   8.5673 13.01502 12.91374 
1 1 1   19   33    2 o   44.645   5.8697   29.625   4.5910   14.022   8.1413   36.900   5.5592   30.759   10.736   58.532   4.7489 -27.77237 11.73942 
1 1 1   19   33    3 o   21.936   5.9436   5.3679   3.5032   5.8805   6.1014   5.1158   4.2788   22.736   9.0204   21.136   7.7420 1.599848 11.88723 
1 1 1   19   33    4 o   46.553   6.4266   33.602   5.3885   16.372   9.8177   41.030   6.4462   31.924   11.724   61.181   5.2681 -29.25750 12.85327 
1 1 1   19   33    5 o   42.265   6.3988   28.995   5.4014   11.641   10.358   35.476   6.3302   27.980   11.509   56.550   5.5970 -28.57037 12.79769 
1 1 1   19   33    6 o   49.188   6.3455   31.581   5.3735   29.557   10.021   32.398   6.3662   44.671   11.222   53.704   5.9271 -9.032852 12.69093 
1 1 1   19   33    7 o   40.740   6.8787   23.640   5.7429   17.869   9.0169   27.578   7.4492   33.834   11.321   47.645   7.8174 -13.81077 13.75743 
1 1 1   19   33    8 o   46.849   6.0415   26.159   5.0676   32.082   9.4556   23.773   6.0024   48.303   10.114   45.395   6.6114 2.907967 12.08302 
1 1 1   19   33    9 o   24.424   6.7450   6.7358   4.4599   10.811   8.0829   4.9522   5.3476   27.480   10.512   21.368   8.4551 6.112179 13.49009 
1 1 1   19   33   10 o   87.531   4.0015   84.477   6.9480   93.011   10.680   78.214   9.1488   90.979   5.8695   84.083   5.4403 6.895485 8.002997 
1 1 1   19   33   11 o   25.757   5.6989   8.6046   3.2530   9.0543   4.1204   7.8606   5.3001   26.937   7.4171   24.578   8.6543 2.358431 11.39781 
1 1 1   19   33   12 o   43.314   4.5972   22.198   3.7510   23.363   4.8649   20.489   5.8903   45.899   5.2995   40.728   7.5135 5.171680 9.194411 
1 1 1   19   33   13 o   64.334   4.1319   45.596   4.9398   42.933   5.9258   51.662   8.9429   62.724   4.7237   65.944   6.7807 -3.219559 8.263816 
1 1 1   19   33   14 o   43.571   5.1211   25.912   3.5247   28.962   4.1277   17.702   6.7730   52.068   3.9637   35.073   9.4442 16.99522 10.24225 
1 1 1   19   33   15 o   18.919   5.0020   3.1116   2.2198   1.9591   2.5203   7.0983   4.6875   14.803   5.8212   23.036   8.1360 -8.233125 10.00402 
1 1 1   19   33   16 o   28.926   4.8552   11.780   2.6350   13.170   3.0031   7.1298   5.4926   34.859   4.3074   22.992   8.7028 11.86697 9.710479 
1 1 1   19   33   17 o   41.898   4.0849   18.974   2.8984   17.953   3.2949   22.465   6.0946   40.935   4.0245   42.861   7.1097 -1.925835 8.169747 
1 1 1   19   33   18 o   38.700   5.0048   18.348   3.6477   17.290   4.5654   20.214   6.0659   38.428   5.9403   38.971   8.0562 -0.5437965 10.00952 
1 1 1   19   33   19 o   22.764   4.9084   7.1645   2.6251   8.8515   3.2666   4.0884   4.4109   26.714   6.2238   18.815   7.5918 7.898350 9.816881 
1 1 1   19   33   20 o   22.883   5.9532   6.9949   2.7251   7.1850   2.7786   2.1996   13.957   24.306   5.7904   21.460   10.404 2.845665 11.90650 
1 1 1   19   33   21 o   15.892   4.4309   2.5689   2.0703   3.4087   2.3419  -0.4347   4.4290   17.035   5.7694   14.750   6.7264 2.285246 8.861771 
1 1 1   19   33   22 o   52.182   3.5544   30.353   3.1458   29.694   3.6067   32.448   6.4314   52.780   3.4167   51.584   6.2339 1.196369 7.108798 
1 1 1   19   34    0 o   60.478   4.0459   39.596   6.8058   39.596   6.8058   39.596   6.8058   60.478   5.7217   60.478   5.7217 -0.000000 0.000000 
1 1 1   19   34    1 o   46.230   5.6861   26.901   4.8853   28.847   6.2476   23.838   7.8373   50.394   6.1987   42.065   9.5342 8.329536 11.37213 
1 1 1   19   34    2 o   36.877   6.1055   18.304   4.5875   21.917   6.0239   13.315   7.0782   43.246   6.9647   30.508   10.030 12.73749 12.21105 
1 1 1   19   34    3 o   17.242   5.2001   1.5983   3.1747   2.4273   4.2801   0.5845   4.7333   17.832   7.3743   16.652   7.3337 1.180315 10.40019 
1 1 1   19   34    4 o   89.533   3.9648   85.394   6.9012   73.673   8.6126  106.418   11.535   81.864   5.2603   97.201   5.9336 -15.33652 7.929556 
1 1 1   19   34    5 o   32.865   5.5755   13.942   3.5725   14.986   4.5217   12.208   5.8279   35.661   6.5876   30.069   8.9972 5.592203 11.15106 
1 1 1   19   34    6 o   58.153   4.3354   37.200   4.6060   35.273   5.4617   41.944   8.5705   57.021   4.7893   59.286   7.2281 -2.265297 8.670818 
1 1 1   19   34    7 f   85.869   4.0430   85.209   6.1476   89.030   7.3386   76.218   11.257   91.610   4.0053   80.128   7.0242 11.48248 8.085949 
1 1 1   19   34    8 o   25.939   6.3120   8.6984   3.8379   11.355   6.4502   7.2423   4.7751   28.168   9.5748   23.711   8.2274 4.457150 12.62404 
1 1 1   19   34    9 o   37.813   5.6385   17.106   3.9509   14.317   4.8115   22.879   6.9228   33.941   7.2974   41.684   8.5975 -7.743095 11.27691 
1 1 1   19   34   10 o   47.892   4.6906   25.982   4.2176   23.710   5.0811   31.014   7.5628   45.809   5.5460   49.976   7.5664 -4.166988 9.381263 
1 1 1   19   34   11 o   42.842   5.4197   25.114   3.6943   27.174   4.2695   18.978   7.3697   50.156   4.2562   35.527   9.9687 14.62906 10.83932 
1 1 1   19   34   12 o   80.201   3.2956   71.964   4.7836   74.152   5.7518   67.055   8.6150   83.882   3.4285   76.520   5.6293 7.362206 6.591157 
1 1 1   19   34   13 o   40.518   4.7032   21.180   3.2386   23.639   3.9243   15.930   5.7343   46.789   4.1937   34.246   8.4199 12.54234 9.406484 
1 1 1   19   34   14 o   40.315   4.0329   18.122   3.0392   17.287   3.6757   19.925   5.4037   39.750   4.6235   40.880   6.6092 -1.130142 8.065866 
1 1 1   19   34   15 o   22.628   5.0308   5.7217   2.3806   4.2721   2.8291   9.2372   4.4058   18.933   6.3411   26.323   7.8120 -7.389904 10.06166 
1 1 1   19   34   16 o   46.373   3.6606   24.010   3.1686   23.217   3.8389   25.703   5.6124   46.188   4.1557   46.557   6.0274 -0.3695221 7.321155 
1 1 1   19   34   17 o   20.047   4.5549   2.7228   2.1485  -0.0161   2.4933   10.623   4.2345   11.958   5.2875   28.137   7.4184 -16.17914 9.109893 
1 1 1   19   34   18 o   21.517   5.0581   5.6068   2.2824   5.0864   2.6104   7.2958   4.7028   20.304   6.0106   22.729   8.1370 -2.425234 10.11619 
1 1 1   19   34   19 o   19.882   6.7310  -0.7649   3.2847  -2.1014   3.3921   19.342   13.157   11.910   5.5882   27.854   12.247 -15.94375 13.46198 
1 1 1   19   34   20 o   60.281   3.8368   42.857   4.4347   44.820   5.6647   39.750   7.1274   63.478   4.4620   57.084   6.2429 6.393444 7.673525 
1 1 1   19   35    0 o   21.893   7.6130   8.6732   5.5708   8.6732   5.5708   8.6732   5.5708   21.893   10.766   21.893   10.766 -0.000000 0.000000 
1 1 1   19   35    1 o   76.016   3.4431   62.268   5.0950   58.568   6.4333   68.493   8.3446   73.705   4.3643   78.327   5.3267 -4.622490 6.886295 
1 1 1   19   35    2 o   22.238   5.7895   5.9291   3.3191   4.6851   4.2065   7.9813   5.4027   20.130   7.6170   24.347   8.7209 -4.217403 11.57899 
1 1 1   19   35    3 o   69.909   3.2743   53.168   4.5692   48.888   6.3460   57.774   6.5842   66.846   4.7467   72.972   4.5114 -6.125519 6.548594 
1 1 1   19   35    4 o   68.341   3.3476   51.130   4.5745   49.622   6.4150   52.690   6.5251   67.274   4.7678   69.408   4.7005 -2.133797 6.695296 
1 1 1   19   35    5 o   59.658   3.5938   40.083   4.1976   32.442   6.0504   47.173   5.8284   53.366   5.6688   65.951   4.4187 -12.58474 7.187540 
1 1 1   19   35    6 o   64.682   3.4293   46.405   4.4092   49.868   6.1015   42.620   6.3789   67.632   4.5108   61.732   5.1665 5.899452 6.858618 
1 1 1   19   35    7 o   47.782   4.3323   26.310   4.0302   24.923   5.1072   28.599   6.5615   46.866   5.4487   48.698   6.7369 -1.832069 8.664520 
1 1 1   19   35    8 o   74.860   3.3588   60.617   4.9386   55.575   6.3189   68.532   7.9168   71.406   4.4246   78.315   5.0545 -6.908623 6.717499 
1 1 1   19   35    9 f   88.275   3.7652   88.008   6.6438   89.992   9.3328   85.969   9.4601   89.492   5.2143   87.059   5.4331 2.432739 7.530497 
1 1 1   19   35   10 o   22.223   5.5660   4.6483   3.3994   0.2110   4.3237   11.831   5.5012   15.424   6.8779   29.023   8.7530 -13.59839 11.13195 
1 1 1   19   35   11 o   15.684   4.9666   0.2156   3.0825   0.0320   3.8116   0.5627   5.2406   14.543   6.4721   16.824   7.5352 -2.280970 9.933166 
1 1 1   19   35   12 o   24.381   5.1383   7.9942   2.7477   9.0014   3.3827   6.0408   4.7107   27.147   6.3392   21.616   8.0884 5.530342 10.27654 
1 1 1   19   35   13 o   27.270   5.0817   10.077   2.7265   10.650   3.2298   8.6566   5.0862   30.044   5.5839   24.495   8.4919 5.549107 10.16331 
1 1 1   19   35   14 o   23.867   5.0877   7.3465   2.5033   6.8978   3.0133   8.3457   4.4970   23.432   6.2948   24.303   7.9947 -0.8715153 10.17542 
1 1 1   19   35   15 o   35.042   3.9274   13.051   2.5576   10.368   3.0649   19.203   4.6414   29.709   5.3537   40.376   5.7477 -10.66713 7.854829 
1 1 1   19   35   16 o   17.987   4.8498   3.4064   2.2259   2.7406   2.6235   5.1175   4.2055   15.968   6.0233   20.007   7.6027 -4.038226 9.699520 
1 1 1   19   35   17 o   14.192   4.3598   0.7903   2.0125   0.4230   2.3161   1.9219   4.0656   12.118   5.2321   16.266   6.9754 -4.147941 8.719608 
1 1 1   19   35   18 f   42.180   4.7749   25.031   3.1082   28.168   3.6359   16.515   5.9905   51.247   3.5474   33.112   8.8665 18.13472 9.549804 
1 1 1   19   36    0 o   13.616   6.0032   2.5043   4.5659   2.5043   4.5659   2.5043   4.5659   13.616   8.4898   13.616   8.4898 -0.000000 0.000000 
1 1 1   19   36    1 o   97.235   3.3277  102.931   6.3757  110.116   10.019   98.041   8.2653   99.413   5.0391   95.058   4.3475 4.355476 6.655317 
1 1 1   19   36    2 o   18.703   5.4075   3.3282   3.1435   4.5846   5.0364   2.5265   4.0234   20.156   8.1207   17.251   7.1428 2.904713 10.81503 
1 1 1   19   36    3 o   52.239   4.1268   31.775   4.2179   34.141   5.6063   28.688   6.4029   55.358   5.0638   49.120   6.5176 6.237553 8.253502 
1 1 1   19   36    4 o   35.605   4.8826   15.578   3.3512   17.072   4.8330   14.194   4.6508   37.496   6.6850   33.714   7.1184 3.782120 9.765289 
1 1 1   19   36    5 o   41.409   4.8792   21.242   3.8050   26.605   5.3018   15.545   5.4642   48.491   5.4667   34.327   8.0833 14.16372 9.758304 
1 1 1   19   36    6 o   18.892   5.4551   3.5740   3.2534   3.4255   4.3765   3.7576   4.8639   18.545   7.5297   19.239   7.8955 -0.6939583 10.91027 
1 1 1   19   36    7 o   45.927   4.0097   24.196   3.6698   26.523   5.2277   21.936   5.1529   48.376   5.4032   43.479   5.9258 4.896961 8.019378 
1 1 1   19   36    8 o   70.376   3.4553   54.521   4.7448   52.081   6.0363   58.467   7.6754   69.067   4.3699   71.686   5.3535 -2.618805 6.910549 
1 1 1   19   36    9 f   19.590   5.9644   3.3754   3.9882   6.8153   6.9806   1.7086   4.8593   22.191   9.3111   16.988   7.4565 5.203333 11.92875 
1 1 1   19   36   10 o   68.516   3.4960   52.922   4.7792   51.099   6.5006   55.067   7.0506   67.431   4.8202   69.602   5.0649 -2.171120 6.991972 
1 1 1   19   36   11 o   26.759   5.9680   10.788   3.6934   12.313   4.7794   8.5275   5.8192   29.843   7.8873   23.674   8.9588 6.168661 11.93604 
1 1 1   19   36   12 o   52.146   4.4634   33.234   4.5862   35.773   6.2138   30.196   6.7969   55.308   5.6174   48.985   6.9378 6.323772 8.926893 
1 1 1   19   36   13 f   19.803   5.0530   4.4220   2.5261   2.7446   3.1527   7.4297   4.2218   16.395   6.4906   23.210   7.7462 -6.814941 10.10601 
1 1 1   19   36   14 o   32.471   4.4081   12.458   2.6093   11.742   3.1411   14.052   4.6869   32.274   4.8663   32.667   7.3516 -0.3925781 8.816272 
1 1 1   19   36   15 o   32.219   4.7031   14.374   2.7458   16.355   3.3046   9.9571   4.9345   38.492   4.2926   25.947   8.3696 12.54525 9.406183 
1 1 1   19   36   16 o   41.040   3.7070   18.505   2.7921   16.837   3.2974   22.732   5.2487   38.982   4.2294   43.098   6.0893 -4.116055 7.413963 
1 1 1   19   37    0 o   39.773   4.4265   18.127   4.6888   18.127   4.6888   18.127   4.6888   39.773   6.2601   39.773   6.2601 -0.000000 0.000000 
1 1 1   19   37    1 o   18.809   5.2475   3.8300   3.0531   6.2138   4.2849   1.3719   4.3513   21.496   7.7599   16.122   7.0662 5.373966 10.49508 
1 1 1   19   37    2 o   17.399   5.2388   2.1031   3.2441   4.8987   4.8977  -0.0823   4.3302   19.912   8.0140   14.887   6.7495 5.024517 10.47758 
1 1 1   19   37    3 o   16.316   5.0179   1.0850   3.2310  -2.0740   4.7356   3.8364   4.4195   14.081   6.6059   18.551   7.5551 -4.470634 10.03580 
1 1 1   19   37    4 o   30.194   6.1319   15.738   4.3554   17.706   4.8811   8.0531   9.6477   37.505   6.7535   22.882   10.237 14.62339 12.26384 
1 1 1   19   37    5 o   15.715   4.9538   0.8490   3.1350   1.2988   4.0919   0.2096   4.8783   15.712   6.8697   15.719   7.1391 -0.7019997E-02 9.907525 
1 1 1   19   37    6 o   52.646   3.8045   32.058   4.0042   31.346   5.6871   32.758   5.6388   51.941   5.4746   53.352   5.2846 -1.411140 7.609079 
1 1 1   19   37    7 o   36.042   5.3663   17.317   3.7522   15.250   5.3006   19.393   5.3123   33.204   8.0530   38.879   7.0950 -5.674995 10.73268 
1 1 1   19   37    8 o   40.809   4.9886   21.117   3.9745   23.172   5.7343   19.217   5.5137   43.338   6.6159   38.280   7.4682 5.057545 9.977136 
1 1 1   19   37    9 o   44.185   7.1091   28.310   6.0460   42.340   10.171   20.644   7.5185   52.602   10.028   35.767   10.080 16.83516 14.21821 
1 1 1   19   37   10 o   18.892   5.4825   3.3614   3.2582   1.3201   4.0963   6.8771   5.3758   15.755   6.8810   22.029   8.5372 -6.274450 10.96500 
1 1 1   19   37   11 o   17.057   5.1249   2.1094   3.0467   0.4105   3.9617   4.5685   4.7664   14.730   6.5757   19.384   7.8626 -4.653249 10.24990 
1 1 1   19   37   12 o   31.974   5.0837   14.399   3.3353   18.411   4.4117   9.0473   5.0957   39.509   5.5832   24.438   8.4972 15.07014 10.16730 
1 1 1   19   37   13 o   21.555   6.0559   4.9509   3.3091   2.8042   3.7297   12.893   7.1738   16.638   6.8822   26.473   9.9664 -9.835340 12.11170 
1 1 1   19   38    0 o   49.139   3.4530   26.334   4.7129   26.334   4.7129   26.334   4.7129   49.139   4.8833   49.139   4.8833 -0.000000 0.000000 
1 1 1   19   38    1 f   20.584   5.4582   5.5308   3.0140   5.3039   3.9409   5.8506   4.6783   20.245   7.4287   20.924   7.9990 -0.6781540 10.91643 
1 1 1   19   38    2 o   22.277   5.7282   6.8555   3.2979   5.9970   4.4440   7.9079   4.9201   21.127   7.8658   23.427   8.3292 -2.299665 11.45633 
1 1 1   19   38    3 o   31.793   5.2812   13.388   3.2994   12.400   4.5027   14.533   4.8486   30.507   7.4369   33.078   7.5003 -2.571230 10.56230 
1 1 1   19   38    4 o   22.656   6.3335   7.0282   4.1175   5.0399   5.1314   10.623   6.8997   20.039   8.1476   25.272   9.6988 -5.233202 12.66691 
1 1 1   19   38    5 o   27.575   5.6787   10.695   3.3242   9.4786   4.5337   12.109   4.8888   25.860   7.9760   29.289   8.0853 -3.428638 11.35733 
1 1 1   19   38    6 o   39.035   5.5392   21.072   4.1643   23.796   5.5184   17.469   6.3464   44.210   6.2411   33.859   9.1531 10.35096 11.07834 
1 1 1   19   38    7 o   20.963   5.7119   6.0570   3.4321   4.6901   4.8808   7.3940   4.8270   19.406   7.9273   22.520   8.2256 -3.114767 11.42382 
1 1 1   19   38    8 o   26.462   5.7585   10.795   3.8093   15.057   5.0816   5.3288   5.7555   32.843   7.8347   20.082   8.4416 12.76089 11.51707 
1 1 1   19   38    9 o   36.343   7.7339   18.302   5.4535   18.302   5.4535  ?   ?    36.343   7.7339  ?   ?       ?      ? 
1 1 1   20    0    0 o  155.479   3.0403  242.824   13.347  242.824   13.347  242.824   13.347  155.479   4.2996  155.479   4.2996 -0.000000 0.000000 
1 1 1   20    0    1 o   42.955   2.3096   18.816   2.7739   18.816   2.7739   18.816   2.7739   42.955   3.2662   42.955   3.2662 -0.000000 0.000000 
1 1 1   20    0    2 o   85.686   1.9672   73.790   4.7565   73.790   4.7565   73.790   4.7565   85.686   2.7820   85.686   2.7820 -0.000000 0.000000 
1 1 1   20    0    3 o   67.247   1.9946   45.548   3.7794   45.548   3.7794   45.548   3.7794   67.247   2.8208   67.247   2.8208 -0.000000 0.000000 
1 1 1   20    0    4 o  168.516   2.2003  284.960   10.479  284.960   10.479  284.960   10.479  168.516   3.1117  168.516   3.1117 -0.000000 0.000000 
1 1 1   20    0    5 o  128.211   2.3456  165.179   8.4934  165.179   8.4934  165.179   8.4934  128.211   3.3172  128.211   3.3172 -0.000000 0.000000 
1 1 1   20    0    6 o  126.465   2.3550  160.739   8.4108  160.739   8.4108  160.739   8.4108  126.465   3.3305  126.465   3.3305 -0.000000 0.000000 
1 1 1   20    0    7 f   11.551   4.6221   1.8223   2.2921   1.8223   2.2921   1.8223   2.2921   11.551   6.5366   11.551   6.5366 -0.000000 0.000000 
1 1 1   20    0    8 o   87.220   2.3133   76.623   5.6894   76.623   5.6894   76.623   5.6894   87.220   3.2715   87.220   3.2715 -0.000000 0.000000 
1 1 1   20    0    9 o   50.084   3.1173   25.801   4.3509   25.801   4.3509   25.801   4.3509   50.084   4.4086   50.084   4.4086 -0.000000 0.000000 
1 1 1   20    0   10 o   5.0711   2.5869  -2.4192   1.6556  -2.4192   1.6556  -2.4192   1.6556   5.0711   3.6584   5.0711   3.6584 -0.000000 0.000000 
1 1 1   20    0   11 o  157.492   2.4561  249.344   10.929  249.344   10.929  249.344   10.929  157.492   3.4735  157.492   3.4735 -0.000000 0.000000 
1 1 1   20    0   12 o   27.434   3.5309   8.2362   2.4838   8.2362   2.4838   8.2362   2.4838   27.434   4.9935   27.434   4.9935 -0.000000 0.000000 
1 1 1   20    0   13 o   46.229   3.0612   22.068   3.9374   22.068   3.9374   22.068   3.9374   46.229   4.3292   46.229   4.3292 -0.000000 0.000000 
1 1 1   20    0   14 o   25.240   4.7421   7.6468   2.9180   7.6468   2.9180   7.6468   2.9180   25.240   6.7064   25.240   6.7064 -0.000000 0.000000 
1 1 1   20    0   15 o  129.534   2.8671  169.303   10.482  169.303   10.482  169.303   10.482  129.534   4.0548  129.534   4.0548 -0.000000 0.000000 
1 1 1   20    0   16 o   31.937   6.3593   12.593   4.9678   12.593   4.9678   12.593   4.9678   31.937   8.9934   31.937   8.9934 -0.000000 0.000000 
1 1 1   20    0   17 o   47.934   3.2704   23.814   4.3579   23.814   4.3579   23.814   4.3579   47.934   4.6250   47.934   4.6250 -0.000000 0.000000 
1 1 1   20    0   18 o   72.903   2.8503   54.005   5.8395   54.005   5.8395   54.005   5.8395   72.903   4.0309   72.903   4.0309 -0.000000 0.000000 
1 1 1   20    0   19 o  126.025   2.9169  160.553   10.373  160.553   10.373  160.553   10.373  126.025   4.1251  126.025   4.1251 -0.000000 0.000000 
1 1 1   20    0   20 o   49.631   2.4843   25.144   3.4522   25.144   3.4522   25.144   3.4522   49.631   3.5133   49.631   3.5133 -0.000000 0.000000 
1 1 1   20    0   21 o   29.573   3.2457   9.2872   2.5666   9.2872   2.5666   9.2872   2.5666   29.573   4.5901   29.573   4.5901 -0.000000 0.000000 
1 1 1   20    0   22 o   36.695   3.1783   14.219   3.2169   14.219   3.2169   14.219   3.2169   36.695   4.4947   36.695   4.4947 -0.000000 0.000000 
1 1 1   20    0   23 o   28.943   4.8161   9.8264   3.4217   9.8264   3.4217   9.8264   3.4217   28.943   6.8109   28.943   6.8109 -0.000000 0.000000 
1 1 1   20    0   24 o   43.348   3.2894   19.705   3.9510   19.705   3.9510   19.705   3.9510   43.348   4.6519   43.348   4.6519 -0.000000 0.000000 
1 1 1   20    0   25 o   78.784   2.8943   63.303   6.4126   63.303   6.4126   63.303   6.4126   78.784   4.0931   78.784   4.0931 -0.000000 0.000000 
1 1 1   20    0   26 o   6.5311   3.1615  -0.8763   1.7546  -0.8763   1.7546  -0.8763   1.7546   6.5311   4.4710   6.5311   4.4710 -0.000000 0.000000 
1 1 1   20    0   27 o   65.814   2.4589   44.116   4.5503   44.116   4.5503   44.116   4.5503   65.814   3.4774   65.814   3.4774 -0.000000 0.000000 
1 1 1   20    0   28 o   17.648   5.1465   4.5261   2.5338   4.5261   2.5338   4.5261   2.5338   17.648   7.2782   17.648   7.2782 -0.000000 0.000000 
1 1 1   20    0   29 o   14.903   5.0825   3.4406   2.4676   3.4406   2.4676   3.4406   2.4676   14.903   7.1877   14.903   7.1877 -0.000000 0.000000 
1 1 1   20    0   30 o  112.463   2.4150  128.504   7.6663  128.504   7.6663  128.504   7.6663  112.463   3.4153  112.463   3.4153 -0.000000 0.000000 
1 1 1   20    0   31 o   26.638   4.3522   8.3787   2.8498   8.3787   2.8498   8.3787   2.8498   26.638   6.1550   26.638   6.1550 -0.000000 0.000000 
1 1 1   20    0   32 o   9.2168   4.1714   0.4546   2.3605   0.4546   2.3605   0.4546   2.3605   9.2168   5.8992   9.2168   5.8992 -0.000000 0.000000 
1 1 1   20    0   33 o   5.4850   2.8080  -3.1938   2.0579  -3.1938   2.0579  -3.1938   2.0579   5.4850   3.9711   5.4850   3.9711 -0.000000 0.000000 
1 1 1   20    0   34 o   26.455   4.7196   8.5646   3.0500   8.5646   3.0500   8.5646   3.0500   26.455   6.6745   26.455   6.6745 -0.000000 0.000000 
1 1 1   20    0   35 o   74.542   4.3813   60.247   9.1140   60.247   9.1140   60.247   9.1140   74.542   6.1961   74.542   6.1961 -0.000000 0.000000 
1 1 1   20    0   37 o   6.2203   3.0796  -1.5183   1.9139  -1.5183   1.9139  -1.5183   1.9139   6.2203   4.3552   6.2203   4.3552 -0.000000 0.000000 
1 1 1   20    0   38 f   30.622   7.2277   13.808   5.5627   13.808   5.5627   13.808   5.5627   30.622   10.222   30.622   10.222 -0.000000 0.000000 
1 1 1   20    0   39 o   15.730   6.7263   4.1156   5.3764   4.1156   5.3764   4.1156   5.3764   15.730   9.5124   15.730   9.5124 -0.000000 0.000000 
1 1 1   20    0   41 o   12.653   5.5462   2.2534   3.8486   2.2534   3.8486   2.2534   3.8486   12.653   7.8435   12.653   7.8435 -0.000000 0.000000 
1 1 1   20    1    0 o   46.951   2.2667   22.405   2.9817   22.405   2.9817   22.405   2.9817   46.951   3.2056   46.951   3.2056 -0.000000 0.000000 
1 1 1   20    1    1 f   19.378   3.5574   3.9287   1.4114   2.9807   1.9793   4.9093   2.0130   17.139   5.2668   21.618   4.7833 -4.478256 7.114712 
1 1 1   20    1    2 o  111.622   1.9821  125.089   4.4244  126.964   6.2424  123.196   6.2717  112.467   2.7752  110.777   2.8308 1.689720 3.964208 
1 1 1   20    1    3 o   58.620   2.0744   34.534   2.4287   36.751   3.4436   32.340   3.4258   60.501   2.8459   56.740   3.0189 3.761044 4.148851 
1 1 1   20    1    4 o  102.877   1.9715  106.253   4.0563  106.117   5.7192  106.391   5.7540  102.811   2.7814  102.942   2.7948 -0.1308517 3.942974 
1 1 1   20    1    5 o   41.582   2.8469   17.396   2.3618   15.766   3.2623   19.193   3.4238   39.531   4.1263   43.634   3.9233 -4.103600 5.693721 
1 1 1   20    1    6 o   94.500   2.3095   89.766   4.3633   88.107   6.0706   91.540   6.2758   93.601   3.2428   95.399   3.2892 -1.798393 4.618973 
1 1 1   20    1    7 o   21.441   4.4370   4.4807   1.8590   5.5500   3.5658   4.0816   2.1785   23.157   7.0597   19.724   5.3765 3.433231 8.873919 
1 1 1   20    1    8 o   51.083   3.1839   26.260   3.2443   28.773   4.7846   24.120   4.4142   53.336   4.4853   48.829   4.5200 4.506775 6.367792 
1 1 1   20    1    9 o   54.689   2.7846   30.650   2.9754   27.659   4.5987   32.805   3.9022   52.297   4.3968   57.081   3.4182 -4.783852 5.569164 
1 1 1   20    1   10 o   30.058   3.1077   9.1495   1.8662   8.7873   2.6619   9.4996   2.6171   29.463   4.5174   30.653   4.2689 -1.190794 6.215339 
1 1 1   20    1   11 o  120.816   2.1750  146.346   5.2049  150.348   7.9781  143.380   6.8678  122.204   3.2642  119.428   2.8753 2.775635 4.350008 
1 1 1   20    1   12 o  112.222   2.4811  129.676   5.2140  119.065   8.9357  135.154   6.4202  108.492   4.1181  115.953   2.7685 -7.461456 4.962210 
1 1 1   20    1   13 f   62.057   2.5952   38.977   3.1767   38.297   4.8922   39.473   4.1772   61.536   3.9750   62.578   3.3376 -1.041538 5.190454 
1 1 1   20    1   14 o   55.928   2.5716   31.757   2.8438   30.287   4.3023   32.897   3.7898   54.728   3.9306   57.129   3.3169 -2.400524 5.143113 
1 1 1   20    1   15 o   17.649   4.3582   2.9392   1.8653   3.4664   2.2646   1.8269   3.2892   18.365   5.6316   16.933   6.6529 1.432154 8.716402 
1 1 1   20    1   16 o   63.654   3.1324   40.427   3.5671   39.544   4.1755   42.812   6.8630   62.605   3.3348   64.703   5.3035 -2.098591 6.264788 
1 1 1   20    1   17 o   79.357   3.2513   66.387   4.4325   68.806   5.1545   59.523   8.6841   82.608   3.1199   76.105   5.7053 6.502892 6.502633 
1 1 1   20    1   18 o   49.753   2.7799   25.249   2.7214   24.112   4.1908   26.079   3.5785   48.713   4.3015   50.793   3.5226 -2.080406 5.559856 
1 1 1   20    1   19 o   31.941   3.3485   10.365   2.1321   10.962   3.1742   9.8741   2.8781   32.761   4.8446   31.122   4.6238 1.639086 6.696986 
1 1 1   20    1   20 f   19.240   4.2452   3.7843   1.8160   4.4142   2.6474   3.2246   2.4957   20.472   6.0509   18.008   5.9558 2.463444 8.490309 
1 1 1   20    1   21 o   19.457   3.9678   3.9863   1.6387   4.6574   2.3499   3.3510   2.2863   20.868   5.5376   18.045   5.6840 2.822178 7.935551 
1 1 1   20    1   22 o   34.803   4.2965   13.025   2.3805   13.157   2.6920   12.554   5.0984   35.969   3.7420   33.636   7.7354 2.333473 8.592973 
1 1 1   20    1   23 o  100.518   3.4607  102.623   6.5936   99.563   8.0735  108.751   11.426   98.746   4.0880  102.290   5.5851 -3.544327 6.921352 
1 1 1   20    1   24 o   55.491   3.8299   30.395   3.9377   36.587   7.3153   27.869   4.6723   58.919   6.2079   52.062   4.4872 6.856602 7.659877 
1 1 1   20    1   25 o   32.301   3.6395   10.971   2.2837   9.5070   3.1825   12.525   3.2790   29.758   5.5539   34.844   4.7052 -5.086302 7.279027 
1 1 1   20    1   26 o   14.875   4.0851   1.5046   1.6603   2.1554   2.8786   1.1801   2.0324   16.429   6.2762   13.320   5.2309 3.108247 8.170279 
1 1 1   20    1   27 o   64.613   2.4267   42.585   3.1356   41.768   4.4286   43.407   4.4402   63.981   3.4608   65.245   3.4027 -1.264446 4.853417 
1 1 1   20    1   28 o   15.640   3.9633   2.1370   1.6372   0.9379   2.3154   3.3362   2.3154   13.475   5.4749   17.805   5.7321 -4.329408 7.926633 
1 1 1   20    1   29 o   72.248   2.4773   53.538   3.5782   52.338   4.9732   54.826   5.1522   71.421   3.4816   73.076   3.5252 -1.654572 4.954656 
1 1 1   20    1   30 o   36.742   3.2737   14.108   2.4004   14.956   3.5414   13.388   3.2648   37.736   4.6923   35.748   4.5664 1.988152 6.547468 
1 1 1   20    1   31 o   27.101   4.1088   8.1966   2.1499   8.2365   2.8854   8.1468   3.2233   27.322   5.4735   26.880   6.1295 0.4413681 8.217673 
1 1 1   20    1   32 o   59.051   2.9440   36.496   3.4756   37.201   4.8837   35.773   4.9474   59.673   4.0921   58.429   4.2337 1.244568 5.888056 
1 1 1   20    1   33 o   20.399   5.1916   3.8664   2.4122   3.0584   2.7763   6.3550   4.8722   17.399   6.2496   23.399   8.2916 -5.999956 10.38312 
1 1 1   20    1   34 o   21.720   5.2322   5.4427   2.5325   5.6767   2.8937   4.6770   5.2347   22.129   6.2586   21.310   8.3865 0.8187809 10.46443 
1 1 1   20    1   35 o   18.424   4.8774   3.5883   2.2856   4.1740   2.5683   1.3582   5.0117   19.134   6.0237   17.714   7.6728 1.420467 9.754870 
1 1 1   20    1   36 o   16.205   5.8855   2.6647   2.4681   2.6647   2.4681  ?   ?    16.205   5.8855  ?   ?       ?      ? 
1 1 1   20    1   37 o   61.389   5.4775   42.098   6.7251   42.098   6.7251  ?   ?    61.389   5.4775  ?   ?       ?      ? 
1 1 1   20    1   38 o   36.416   5.8270   17.795   4.1745   14.529   5.8563   21.168   5.9523   32.102   8.8438   40.730   7.5897 -8.628231 11.65403 
1 1 1   20    1   39 o   14.050   4.3114   0.7483   1.8234   0.6423   2.0222   1.2091   4.2164   11.962   5.0149   16.137   7.0145 -4.174846 8.622785 
1 1 1   20    1   40 o   15.683   5.3205   2.8017   1.9917   2.8017   1.9917  ?   ?    15.683   5.3205  ?   ?       ?      ? 
1 1 1   20    1   41 o   12.849   4.2387  -1.7495   2.6802  -3.7610   4.3299  -0.5001   3.4126   12.529   6.0106   13.169   5.9783 -0.6399746 8.477448 
1 1 1   20    2    0 o   47.834   2.1536   23.209   2.8895   23.209   2.8895   23.209   2.8895   47.834   3.0457   47.834   3.0457 -0.000000 0.000000 
1 1 1   20    2    1 o   57.702   2.0621   33.375   2.3759   30.804   3.2920   36.171   3.4326   55.382   2.9721   60.022   2.8595 -4.640209 4.124273 
1 1 1   20    2    2 o   73.545   1.9780   54.302   2.9092   54.548   4.0886   54.049   4.1402   73.717   2.7732   73.374   2.8213 0.3429184 3.956071 
1 1 1   20    2    3 o   17.582   3.8852   3.0958   1.5216   3.5476   2.1841   2.6698   2.1209   18.561   5.4986   16.602   5.4904 1.959585 7.770388 
1 1 1   20    2    4 o   61.215   2.4308   37.768   2.9704   39.238   4.1310   36.193   4.2743   62.465   3.3067   59.965   3.5640 2.499729 4.861674 
1 1 1   20    2    5 o   72.527   2.3179   53.032   3.3537   55.974   4.6745   49.911   4.8143   74.623   3.1321   70.431   3.4177 4.191551 4.635826 
1 1 1   20    2    6 f   44.485   2.6408   19.946   2.3476   20.946   3.3291   18.957   3.3110   45.602   3.6502   43.369   3.8172 2.232971 5.281580 
1 1 1   20    2    7 o   21.732   4.2193   4.4409   1.8243   6.9120   3.2171   3.2695   2.2149   25.509   6.3282   17.955   5.5824 7.553591 8.438543 
1 1 1   20    2    8 o   57.601   2.8777   33.488   3.3141   34.732   4.7204   32.278   4.6538   58.662   4.0234   56.540   4.1155 2.121632 5.755453 
1 1 1   20    2    9 o   44.109   3.0242   19.130   2.5744   21.679   4.3488   17.755   3.1942   46.261   4.7004   41.958   3.8065 4.302910 6.048362 
1 1 1   20    2   10 o   78.020   2.2762   61.250   3.5478   65.204   5.0606   57.429   4.9751   80.507   3.1430   75.533   3.2933 4.974426 4.552362 
1 1 1   20    2   11 o   61.466   2.5955   37.942   3.1707   39.539   4.7985   36.705   4.2242   62.585   3.8336   60.348   3.4999 2.237785 5.190920 
1 1 1   20    2   12 o   88.264   2.3688   78.161   3.9909   79.672   6.7661   77.355   4.9421   88.816   3.8090   87.712   2.8172 1.103981 4.737661 
1 1 1   20    2   13 o   69.838   2.3921   48.900   3.1869   50.096   5.4161   48.267   3.9415   70.404   3.8465   69.272   2.8449 1.131523 4.784241 
1 1 1   20    2   14 o   27.511   3.4692   7.8864   1.8539   8.7963   2.5815   6.9174   2.6640   29.454   4.3822   25.567   5.3794 3.886702 6.938444 
1 1 1   20    2   15 o   73.575   2.2695   54.586   3.3367   55.583   4.6503   53.527   4.7903   74.282   3.1302   72.868   3.2870 1.413918 4.538950 
1 1 1   20    2   16 o   43.987   3.3396   18.453   2.6329   17.040   3.0516   22.569   5.2080   41.050   3.7169   46.925   5.5494 -5.874783 6.679148 
1 1 1   20    2   17 o   55.233   2.5672   30.703   2.7801   30.121   3.5786   31.590   4.4154   54.633   3.2751   55.834   3.9541 -1.200729 5.134320 
1 1 1   20    2   18 o   61.554   2.5177   38.328   3.0366   38.411   3.9237   38.205   4.7951   61.704   3.1794   61.403   3.9046 0.3016052 5.035362 
1 1 1   20    2   19 o   48.507   2.5932   24.031   2.4634   24.970   3.2131   22.691   3.8369   49.733   3.2303   47.281   4.0576 2.452629 5.186447 
1 1 1   20    2   20 o   78.135   2.5833   62.724   3.9364   57.399   6.1434   66.433   5.1273   75.156   4.0871   81.115   3.1605 -5.958626 5.166558 
1 1 1   20    2   21 o   68.618   3.2477   49.483   3.8829   45.365   7.4876   50.998   4.5413   66.215   5.6539   71.020   3.1972 -4.804794 6.495311 
1 1 1   20    2   22 o   37.178   3.9444   13.477   2.8362   11.004   3.5090   18.137   4.8169   32.604   5.3812   41.752   5.7684 -9.148056 7.888729 
1 1 1   20    2   23 o   56.340   2.7887   33.145   3.0503   28.330   4.6996   36.651   4.0097   52.563   4.4705   60.117   3.3349 -7.554234 5.577354 
1 1 1   20    2   24 o   23.939   5.2978   5.8253   2.5191   6.9458   5.1818   5.4785   2.8826   25.438   8.5818   22.441   6.2145 2.997025 10.59566 
1 1 1   20    2   25 o   55.496   3.0203   31.768   3.3305   35.363   4.6690   28.045   4.7521   58.806   3.9698   52.187   4.5530 6.619232 6.040623 
1 1 1   20    2   26 o   28.540   3.0658   8.4077   1.7472   8.5997   2.4230   8.1996   2.5218   28.908   4.1909   28.172   4.4758 0.7363586 6.131588 
1 1 1   20    2   27 o   47.072   2.6723   22.796   2.4996   19.979   3.5462   25.577   3.5239   44.095   4.0212   50.048   3.5205 -5.953773 5.344515 
1 1 1   20    2   28 o   34.690   3.0471   12.409   2.1070   13.909   3.0895   11.105   2.8810   36.667   4.2130   32.712   4.4035 3.954456 6.094229 
1 1 1   20    2   29 o   22.866   4.1664   5.8723   1.9229   6.4462   2.5949   5.1734   2.8636   24.180   5.4899   21.552   6.2687 2.628344 8.332807 
1 1 1   20    2   30 o   37.397   3.4423   14.797   2.5233   18.532   3.6421   11.349   3.4991   42.160   4.3193   32.634   5.3611 9.525696 6.884637 
1 1 1   20    2   31 o   25.348   4.2432   7.2486   2.1192   6.8816   3.0436   7.5940   2.9525   24.644   6.1807   26.052   5.8153 -1.408300 8.486410 
1 1 1   20    2   32 o   17.795   4.9661   2.5760   2.3946   2.4973   2.7989   2.7909   4.6251   16.538   6.2254   19.052   7.7390 -2.514486 9.932135 
1 1 1   20    2   33 o   50.337   3.8492   25.890   3.5520   23.695   4.1841   31.551   6.7207   47.399   4.4137   53.274   6.3076 -5.874832 7.698486 
1 1 1   20    2   34 o   16.304   4.7849   1.7477   2.2858   1.9355   2.6021   1.1130   4.7839   15.243   5.9329   17.365   7.5087 -2.121953 9.569730 
1 1 1   20    2   35 o   14.346   4.4400   0.5371   2.1414   0.9889   2.4141  -1.1310   4.6383   13.449   5.5481   15.244   6.9334 -1.794422 8.879933 
1 1 1   20    2   36 o   23.571   8.4845   6.9121   5.1193   6.9121   5.1193  ?   ?    23.571   8.4845  ?   ?       ?      ? 
1 1 1   20    2   37 f   29.584   6.9791   10.734   4.0675   10.734   4.0675  ?   ?    29.584   6.9791  ?   ?       ?      ? 
1 1 1   20    2   38 o   25.540   5.3922   8.1456   2.5905   7.8849   2.8775   9.2603   5.9495   25.827   5.7224   25.253   9.1410 0.5747204 10.78443 
1 1 1   20    2   39 o   15.243   4.5956   1.3687   2.2801   1.5185   2.6703   0.9656   4.3804   14.377   5.8668   16.110   7.0751 -1.732330 9.191136 
1 1 1   20    2   40 o   18.832   5.1522   3.7753   3.0016   6.9179   4.1987   0.4908   4.2925   22.419   7.7210   15.246   6.8241 7.173598 10.30450 
1 1 1   20    2   41 o   5.8609   2.9106  -2.9783   1.3089  -2.9783   1.3089  ?   ?    5.8609   2.9106  ?   ?       ?      ? 
1 1 1   20    3    0 o   61.701   2.3863   38.517   4.1382   38.517   4.1382   38.517   4.1382   61.701   3.3747   61.701   3.3747 -0.000000 0.000000 
1 1 1   20    3    1 o   70.288   2.3161   49.671   3.2558   49.891   4.5943   49.448   4.6147   70.447   3.2608   70.130   3.2901 0.3166275 4.632258 
1 1 1   20    3    2 o   33.388   2.8371   11.116   1.8829   12.960   2.8231   9.6384   2.5269   35.860   3.9363   30.916   4.0868 4.944229 5.674231 
1 1 1   20    3    3 o   60.535   2.3992   36.866   2.9042   36.122   4.1116   37.607   4.1026   59.921   3.4308   61.149   3.3546 -1.227684 4.798353 
1 1 1   20    3    4 o   94.678   2.2463   90.129   4.2449   97.731   6.0592   82.802   5.9488   98.616   3.0721   90.741   3.2779 7.875229 4.492502 
1 1 1   20    3    5 o   28.466   3.4199   8.3536   1.8908   7.1914   2.6511   9.5568   2.6974   26.176   5.2490   30.756   4.3852 -4.579626 6.839754 
1 1 1   20    3    6 f   83.821   2.3576   69.672   3.7531   73.913   6.4922   67.543   4.5996   85.635   3.7906   82.007   2.8044 3.627663 4.715241 
1 1 1   20    3    7 o   73.963   2.5305   55.601   3.6494   52.725   5.7655   57.523   4.7139   72.288   3.9879   75.637   3.1161 -3.349136 5.060952 
1 1 1   20    3    8 o   69.354   2.5478   48.363   3.4721   48.984   5.4585   47.940   4.4997   69.680   3.9168   69.027   3.2594 0.6533203 5.095603 
1 1 1   20    3    9 o   25.487   3.3522   6.7608   1.6565   8.3963   2.3634   5.1815   2.3224   28.833   4.0984   22.141   5.3059 6.691814 6.704454 
1 1 1   20    3   10 o   54.577   2.7080   30.488   2.8946   27.588   4.4457   32.622   3.8139   52.234   4.2556   56.919   3.3502 -4.685799 5.416062 
1 1 1   20    3   11 o  120.491   2.5994  147.882   6.1318  138.984   9.5484  154.126   7.9992  117.257   4.0716  123.725   3.2327 -6.468430 5.198833 
1 1 1   20    3   12 o   45.695   2.5933   20.502   2.2616   22.983   3.9145   19.258   2.7707   47.660   4.1067   43.731   3.1679 3.929043 5.186625 
1 1 1   20    3   13 o   59.700   2.3326   35.837   2.7815   33.531   3.8356   38.395   4.0395   57.675   3.3251   61.725   3.2722 -4.049511 4.665144 
1 1 1   20    3   14 o   47.299   2.5140   22.650   2.3694   23.715   3.2661   21.467   3.4427   48.498   3.3672   46.100   3.7340 2.398689 5.027983 
1 1 1   20    3   15 o   27.820   3.4482   8.3524   1.8003   11.978   2.5523   4.7626   2.5397   34.430   3.7066   21.210   5.8156 13.21993 6.896316 
1 1 1   20    3   16 o   54.857   2.2082   30.549   2.3975   28.615   3.5917   32.103   3.2199   53.244   3.3729   56.471   2.8510 -3.226574 4.416386 
1 1 1   20    3   17 o   83.692   2.1117   70.443   3.5189   71.982   5.2536   69.191   4.7390   84.493   3.1089   82.892   2.8586 1.601463 4.223331 
1 1 1   20    3   18 o   33.043   3.0543   11.194   1.9949   11.894   2.6811   10.326   2.9858   34.257   3.9131   31.828   4.6906 2.429745 6.108557 
1 1 1   20    3   19 o   40.007   2.8238   16.289   2.2197   16.509   2.8935   15.974   3.4601   40.393   3.5817   39.621   4.3665 0.7714729 5.647542 
1 1 1   20    3   20 o   49.955   2.8095   25.346   2.8048   24.101   3.9506   26.612   3.9828   48.701   4.0559   51.209   3.8888 -2.507153 5.619019 
1 1 1   20    3   21 o   28.839   3.3710   8.8722   1.8321   9.7348   2.3889   7.6402   2.8550   30.946   3.8597   26.731   5.5278 4.215038 6.741971 
1 1 1   20    3   22 o   37.174   4.1623   14.687   2.8509   14.899   3.5302   14.290   4.8343   38.103   4.6324   36.246   6.9166 1.856598 8.324594 
1 1 1   20    3   23 o   22.511   4.1957   5.5183   1.9052   5.1332   2.9543   5.7924   2.4928   21.839   6.3721   23.183   5.4601 -1.344048 8.391427 
1 1 1   20    3   24 o   32.150   5.0732   11.466   3.0158   10.708   5.5004   11.791   3.6062   30.637   8.6172   33.663   5.3564 -3.025694 10.14630 
1 1 1   20    3   25 o   69.145   3.6538   49.289   4.6670   50.642   8.4199   48.689   5.6071   69.333   6.0720   68.956   4.0657 0.3772507 7.307502 
1 1 1   20    3   26 o   25.405   3.4072   6.9027   1.6680   6.9598   2.3450   6.8443   2.3730   25.527   4.7702   25.284   4.8663 0.2426167 6.814382 
1 1 1   20    3   27 o   25.945   4.5404   7.6365   2.2522   8.0811   2.7289   6.6865   3.9888   27.410   5.1670   24.480   7.4675 2.930052 9.080794 
1 1 1   20    3   28 o   38.065   3.7050   14.866   2.7205   13.796   3.3766   16.847   4.5929   36.376   4.6412   39.755   5.7765 -3.378433 7.410002 
1 1 1   20    3   29 o   32.017   4.8268   11.787   2.7470   12.195   3.2238   10.705   5.2487   34.100   4.7270   29.934   8.4172 4.165220 9.653687 
1 1 1   20    3   30 o   17.253   4.2915   3.0915   1.8794   4.0561   2.1493  -0.0422   3.8739   19.209   5.3814   15.298   6.6864 3.911681 8.582991 
1 1 1   20    3   31 o   21.988   4.8706   5.5415   2.3768   6.0294   3.0100   4.7335   3.8737   23.024   6.3392   20.951   7.3964 2.072712 9.741254 
1 1 1   20    3   32 o   33.794   4.6025   12.713   2.9200   12.281   3.6276   13.506   4.9212   33.771   5.3708   33.816   7.4758 -0.4464722E-01 9.205065 
1 1 1   20    3   33 o   32.121   4.9678   10.987   2.8183   9.6085   3.2754   14.917   5.5310   29.235   5.8082   35.007   8.0611 -5.771347 9.935634 
1 1 1   20    3   34 o   32.725   5.0210   12.300   2.9641   11.887   3.4903   13.370   5.6141   33.050   5.2802   32.399   8.5416 0.6514626 10.04193 
1 1 1   20    3   35 o   13.825   4.3072   0.2034   2.1731   1.0955   2.4829  -2.7164   4.4920   13.723   5.6381   13.926   6.5130 -0.2024622 8.614388 
1 1 1   20    3   36 o   55.790   4.2202   33.085   4.7089   33.085   4.7089  ?   ?    55.790   4.2202  ?   ?       ?      ? 
1 1 1   20    3   37 o   21.488   5.5354   5.3941   2.9462   4.8400   3.5873   6.5423   5.1639   20.223   7.1200   22.752   8.4774 -2.528614 11.07071 
1 1 1   20    3   38 o   16.298   4.7897   1.1772   2.1982   0.0937   2.4914   4.9854   4.6707   12.221   5.3518   20.375   7.9450 -8.153726 9.579361 
1 1 1   20    3   39 f   15.452   4.7931   1.0696   2.4901   1.2996   2.8146   0.2411   5.3414   14.285   5.9481   16.619   7.5176 -2.334126 9.586110 
1 1 1   20    3   40 o   17.523   4.5281   1.6329   1.9368  -0.1856   2.2021   7.8447   4.0699   11.134   4.9404   23.911   7.5899 -12.77642 9.056164 
1 1 1   20    3   41 f   20.455   5.8972   5.1605   2.5452   5.1605   2.5452  ?   ?    20.455   5.8972  ?   ?       ?      ? 
1 1 1   20    4    0 o   81.596   2.2622   67.058   5.2034   67.058   5.2034   67.058   5.2034   81.596   3.1992   81.596   3.1992 -0.000000 0.000000 
1 1 1   20    4    1 o   50.805   2.4564   26.048   2.4834   29.108   3.5187   23.011   3.5056   53.805   3.2699   47.805   3.6665 5.999226 4.912765 
1 1 1   20    4    2 o   25.213   3.6120   6.6686   1.7578   6.5735   2.4823   6.7642   2.4895   25.021   5.1369   25.405   5.0791 -0.3838120 7.223931 
1 1 1   20    4    3 o  119.720   2.5715  143.483   6.0270  140.316   7.7279  148.400   9.6295  118.123   3.2711  121.318   3.9687 -3.195068 5.143033 
1 1 1   20    4    4 o   33.437   3.3786   11.402   2.2073   11.743   2.8585   10.898   3.4739   34.109   4.1903   32.766   5.3011 1.342735 6.757215 
1 1 1   20    4    5 o   55.595   2.6455   31.297   2.8577   31.809   3.6507   30.487   4.5924   56.238   3.2458   54.953   4.1785 1.284775 5.290988 
1 1 1   20    4    6 o   78.074   2.7775   61.352   4.3324   58.333   5.9681   64.716   6.2992   76.049   3.9239   80.100   3.9321 -4.050873 5.555002 
1 1 1   20    4    7 o   97.747   2.7426   96.408   5.3594   98.579   7.5324   94.181   7.6271   98.877   3.8090   96.616   3.9471 2.260529 5.485238 
1 1 1   20    4    8 o   31.842   4.1816   10.388   2.5980   9.0666   3.4696   12.074   3.9196   29.262   6.1261   34.422   5.6934 -5.160519 8.363272 
1 1 1   20    4    9 o  149.363   2.7773  225.915   8.0795  228.550   10.350  221.806   12.927  150.643   3.4352  148.083   4.3649 2.560165 5.554533 
1 1 1   20    4   10 o  121.432   2.8478  148.986   6.9135  149.742   9.6574  148.192   9.9014  121.766   3.9656  121.098   4.0882 0.6689682 5.695511 
1 1 1   20    4   11 o   62.879   2.9288   39.742   3.6668   37.455   4.9124   42.620   5.5103   60.867   4.0353   64.891   4.2458 -4.023857 5.857526 
1 1 1   20    4   12 o   47.384   3.2293   23.278   2.9857   25.872   3.9666   19.885   4.5352   50.588   3.9204   44.180   5.1327 6.408619 6.458649 
1 1 1   20    4   13 o   44.700   2.6423   20.365   2.3260   21.389   3.0814   19.010   3.5462   46.062   3.3449   43.338   4.0914 2.723381 5.284631 
1 1 1   20    4   14 o   58.754   2.3721   34.698   2.7808   33.348   3.7790   36.293   4.1066   57.521   3.2849   59.987   3.4229 -2.465862 4.744135 
1 1 1   20    4   15 o   78.008   2.1037   61.370   3.2578   60.434   4.8941   62.114   4.3655   77.439   3.1600   78.577   2.7778 -1.137985 4.207338 
1 1 1   20    4   16 o   68.533   2.3023   47.314   3.1517   46.046   4.3300   48.742   4.5964   67.568   3.2042   69.499   3.3068 -1.931007 4.604552 
1 1 1   20    4   17 o   85.670   2.2854   74.002   3.9097   73.169   5.3690   74.942   5.7047   85.175   3.1517   86.164   3.3104 -0.9880371 4.570787 
1 1 1   20    4   18 o   25.725   3.5302   6.8174   1.7270   6.0064   2.2302   8.0323   2.7295   23.849   4.8442   27.601   5.1363 -3.752111 7.060326 
1 1 1   20    4   19 o   81.572   2.2894   66.949   3.7276   61.783   5.1102   72.825   5.4495   78.213   3.2668   84.931   3.2082 -6.717178 4.578710 
1 1 1   20    4   20 o   70.836   2.9503   51.190   4.1526   52.403   5.6048   49.713   6.1830   71.845   3.9006   69.826   4.4275 2.019638 5.900589 
1 1 1   20    4   21 f   52.542   3.5115   29.578   3.1708   30.893   3.6994   25.936   6.1551   55.229   3.3492   49.855   6.1730 5.374500 7.023053 
1 1 1   20    4   22 f   47.043   3.4082   22.669   2.8269   22.565   3.2971   22.957   5.4928   47.150   3.4964   46.936   5.8514 0.2135811 6.816427 
1 1 1   20    4   23 o   14.724   4.1787   0.7716   1.6900   0.1189   1.9615   2.6518   3.3292   11.502   4.8858   17.945   6.7805 -6.443724 8.357357 
1 1 1   20    4   24 o   50.226   6.6271   26.797   6.6571   26.797   6.6571  ?   ?    50.226   6.6271  ?   ?       ?      ? 
1 1 1   20    4   25 o   39.161   7.7445   17.141   5.8498   17.141   5.8498  ?   ?    39.161   7.7445  ?   ?       ?      ? 
1 1 1   20    4   26 o   81.271   2.9993   68.031   4.8737   67.030   6.7963   69.090   6.9928   80.672   4.2123   81.870   4.2707 -1.197380 5.998507 
1 1 1   20    4   27 o   75.383   3.7415   59.368   5.4227   60.440   9.0130   58.760   6.7889   75.432   5.9742   75.333   4.5059 0.9886169E-01 7.482933 
1 1 1   20    4   28 o   27.711   5.2524   8.8888   3.0112   7.1345   4.3495   10.504   4.1731   25.001   7.8328   30.421   6.9999 -5.419838 10.50482 
1 1 1   20    4   29 o   28.413   5.4446   9.7241   3.1688   7.8561   5.2639   10.786   3.9684   25.938   8.6496   30.889   6.6152 -4.951311 10.88926 
1 1 1   20    4   30 o   26.552   4.6654   8.2112   2.5136   10.038   3.3954   5.9966   3.7389   30.114   5.8462   22.990   7.2724 7.124393 9.330876 
1 1 1   20    4   31 o   15.842   4.3936   1.4744   2.2013   3.6073   3.0099  -0.9783   3.2277   18.596   6.5243   13.089   5.8862 5.507545 8.787159 
1 1 1   20    4   32 o   27.440   5.4120   8.3525   3.0021   11.955   5.0906   6.4313   3.7173   31.388   8.0665   23.492   7.2175 7.896450 10.82407 
1 1 1   20    4   33 o   26.004   4.8902   7.9350   2.5230   7.9377   3.1465   7.9300   4.2225   26.355   6.0877   25.654   7.6548 0.7009850 9.780397 
1 1 1   20    4   34 o   17.652   4.1952   2.6803   2.2442   6.1515   2.8575  -2.9080   3.6256   23.040   6.1028   12.263   5.7580 10.77717 8.390416 
1 1 1   20    4   35 o   13.760   3.8988  -0.1692   2.0630   3.3775   2.6051  -6.1337   3.3783   17.608   6.0801   9.9111   4.8820 7.696924 7.797524 
1 1 1   20    4   36 o   22.631   6.3370   6.0554   2.9811   6.0554   2.9811  ?   ?    22.631   6.3370  ?   ?       ?      ? 
1 1 1   20    4   37 o   32.491   5.1244   13.120   3.2397   13.118   4.4028   13.123   4.7844   32.764   6.9319   32.218   7.5491 0.5462303 10.24889 
1 1 1   20    4   38 o   13.301   4.1753  -0.0620   2.1837  -0.2670   2.8330   0.2380   3.4277   12.518   5.5750   14.084   6.2172 -1.565845 8.350697 
1 1 1   20    4   39 o   13.165   3.9542   0.7501   1.8308   1.5619   2.2794  -0.7253   3.0730   13.811   5.5027   12.518   5.6802 1.292772 7.908498 
1 1 1   20    4   40 o   30.268   4.4745   10.807   2.5186   9.4354   3.0923   13.509   4.3408   28.035   5.7132   32.501   6.8881 -4.465740 8.949099 
1 1 1   20    4   41 o   17.916   4.6427   3.4210   2.0315   2.5517   2.4211   5.4894   3.7344   15.427   5.7934   20.405   7.2563 -4.977439 9.285392 
1 1 1   20    5    0 o   99.921   2.2635  100.418   6.3827  100.418   6.3827  100.418   6.3827   99.921   3.2011   99.921   3.2011 -0.000000 0.000000 
1 1 1   20    5    1 o   22.139   3.7485   5.1767   1.6398   5.5270   2.3076   4.8193   2.3306   22.902   5.1615   21.376   5.4372 1.526554 7.496922 
1 1 1   20    5    2 o   76.134   2.5364   57.853   3.7702   56.098   4.8012   60.676   6.0894   74.693   3.2139   77.576   3.9248 -2.883217 5.072802 
1 1 1   20    5    3 o   74.086   2.5165   54.945   3.6455   53.788   4.6644   56.762   5.8436   73.139   3.1888   75.033   3.8940 -1.894241 5.033060 
1 1 1   20    5    4 o  172.658   2.8809  300.681   9.7307  300.106   12.520  301.560   15.465  172.612   3.6265  172.705   4.4773 -0.9284973E-01 5.761762 
1 1 1   20    5    5 o   56.267   2.6731   32.964   2.8787   27.723   4.5801   36.386   3.7010   52.372   4.3727   60.161   3.0759 -7.788803 5.346165 
1 1 1   20    5    6 f   42.183   3.2719   18.020   2.7576   18.240   3.8306   17.785   3.9730   42.462   4.5107   41.903   4.7407 0.5582237 6.543709 
1 1 1   20    5    7 o   50.351   2.7718   25.140   2.7445   27.926   4.3789   23.338   3.5222   52.580   4.1641   48.122   3.6596 4.457169 5.543658 
1 1 1   20    5    8 o   53.324   2.9432   29.619   2.9706   31.889   3.7370   25.721   4.8962   56.286   3.3197   50.362   4.8610 5.923710 5.886411 
1 1 1   20    5    9 o  158.387   3.0759  253.943   9.7380  260.887   13.677  246.803   13.868  160.623   4.2575  156.151   4.4406 4.471924 6.151893 
1 1 1   20    5   10 o   80.656   2.8990   66.097   4.6439   69.178   6.3032   62.439   6.8682   82.782   3.8071   78.530   4.3730 4.252747 5.797992 
1 1 1   20    5   11 o   49.290   2.7249   24.485   2.6679   25.052   4.0340   24.045   3.5569   49.768   4.0528   48.811   3.6435 0.9571152 5.449763 
1 1 1   20    5   12 o   75.273   2.6185   56.436   3.7943   54.430   4.7226   60.088   6.3729   73.503   3.2125   77.042   4.1360 -3.538765 5.237004 
1 1 1   20    5   13 o   28.598   3.2898   8.5770   1.8025   9.7734   2.4601   7.1901   2.6487   31.087   3.9568   26.110   5.2568 4.976875 6.579538 
1 1 1   20    5   14 f   71.152   2.3019   51.190   3.2648   54.215   4.5330   47.930   4.7062   73.371   3.0891   68.933   3.4136 4.437683 4.603854 
1 1 1   20    5   15 o   41.093   2.6619   16.862   2.1737   15.008   2.8886   19.282   3.3007   38.524   3.7491   43.662   3.7798 -5.137554 5.323814 
1 1 1   20    5   16 o   29.603   3.1397   8.8003   1.8455   8.0240   2.4375   9.8430   2.8250   28.103   4.3366   31.103   4.5414 -2.999201 6.279353 
1 1 1   20    5   17 o   96.996   2.3124   95.090   4.4748   97.165   6.1588   92.769   6.5128   98.154   3.1373   95.838   3.3978 2.315979 4.624705 
1 1 1   20    5   18 o   32.340   3.0653   10.884   1.9346   12.507   2.6110   8.9091   2.8808   35.147   3.7145   29.533   4.8771 5.613501 6.130540 
1 1 1   20    5   19 o   42.956   3.0850   18.772   2.6297   18.891   3.9787   18.680   3.5042   43.030   4.6231   42.882   4.0859 0.1480904 6.169911 
1 1 1   20    5   20 o   23.667   3.8512   6.0516   1.7887   6.8188   2.4436   5.1659   2.6254   25.379   4.9922   21.955   5.8656 3.423859 7.702380 
1 1 1   20    5   21 o   29.763   3.9985   9.5894   2.2095   10.143   2.7503   8.5815   3.7105   31.497   4.3660   28.030   6.7000 3.466688 7.997032 
1 1 1   20    5   22 o   93.787   2.6465   89.155   4.7804   88.260   5.9901   90.724   7.9332   93.353   3.2083   94.220   4.2099 -0.8667984 5.293055 
1 1 1   20    5   23 o   48.026   3.1728   24.015   2.8368   24.629   3.4628   22.761   4.9469   49.217   3.5178   46.834   5.2813 2.383266 6.345664 
1 1 1   20    5   24 o   89.444   4.0161   81.831   7.1843   81.831   7.1843  ?   ?    89.444   4.0161  ?   ?       ?      ? 
1 1 1   20    5   25 o   41.588   7.5005   19.224   6.0105   19.224   6.0105  ?   ?    41.588   7.5005  ?   ?       ?      ? 
1 1 1   20    5   26 o   84.890   3.4202   74.641   5.4997   74.056   6.7682   75.778   9.4356   84.922   3.9850   84.858   5.5596 0.6363678E-01 6.840301 
1 1 1   20    5   27 o   26.115   4.6968   8.0414   2.4522   9.2805   3.0246   5.6642   4.1892   29.319   5.3570   22.910   7.7163 6.409462 9.393523 
1 1 1   20    5   28 o   18.210   4.5381   2.0052   2.2720  -0.7956   2.9117   6.3654   3.6330   12.680   5.6494   23.740   7.1037 -11.06023 9.076281 
1 1 1   20    5   29 o   24.182   4.8319   6.7758   2.6800   9.8169   3.5839   2.9180   4.0366   29.595   6.2489   18.769   7.3715 10.82528 9.663715 
1 1 1   20    5   30 o   25.273   5.5200   6.9792   2.9453   9.3218   5.0830   5.7952   3.6138   27.909   8.4131   22.637   7.1485 5.271914 11.03998 
1 1 1   20    5   31 o   12.131   4.0315  -3.3516   2.2719  -0.6463   4.0562  -4.5882   2.7424   14.959   6.6663   9.3025   4.5358 5.656546 8.063092 
1 1 1   20    5   32 o   28.449   5.6445   10.007   3.3879   8.1072   5.2795   11.337   4.4173   25.845   8.6624   31.053   7.2392 -5.207911 11.28907 
1 1 1   20    5   33 o   14.261   4.4759  -1.2658   2.4019   2.0062   4.2954  -2.7543   2.8972   17.707   7.3589   10.815   5.0972 6.891850 8.951784 
1 1 1   20    5   34 o   48.133   4.0983   25.752   3.6842   25.932   4.5086   25.391   6.3914   49.278   4.5746   46.988   6.8012 2.290756 8.196539 
1 1 1   20    5   35 o   21.924   4.8709   5.8682   2.5343   7.6240   3.2617   3.1935   4.0258   25.375   6.4191   18.473   7.3278 6.901539 9.741724 
1 1 1   20    5   36 o   20.605   7.8613   4.7115   4.5113   4.7115   4.5113  ?   ?    20.605   7.8613  ?   ?       ?      ? 
1 1 1   20    5   37 o   16.463   4.7346   2.2338   2.4442   1.9060   3.3951   2.5866   3.5217   15.972   6.5826   16.953   6.8071 -0.9809570 9.469265 
1 1 1   20    5   38 o   17.884   4.7881   3.1651   2.3950   1.6053   3.1657   5.2527   3.6624   15.186   6.3147   20.583   7.1992 -5.397128 9.576182 
1 1 1   20    5   39 o   16.161   4.7606   1.9220   2.5372   3.2260   3.9054   0.9698   3.3374   17.742   7.1498   14.580   6.2876 3.162005 9.521192 
1 1 1   20    5   40 o   14.544   3.9576   1.5232   1.9926   3.8398   2.3353  -4.6778   3.8208   17.892   5.7564   11.196   5.4326 6.695898 7.915185 
1 1 1   20    5   41 o   23.193   4.4031   7.3286   2.2253   9.1047   2.7946   4.2506   3.6789   27.814   5.2162   18.572   7.0953 9.241907 8.806298 
1 1 1   20    6    0 o   28.925   3.3425   8.9382   2.5480   8.9382   2.5480   8.9382   2.5480   28.925   4.7270   28.925   4.7270 -0.000000 0.000000 
1 1 1   20    6    1 o   52.896   2.7049   28.434   2.7758   29.204   3.5482   27.220   4.4564   53.880   3.2927   51.911   4.2924 1.969021 5.409810 
1 1 1   20    6    2 o   49.315   2.7683   24.624   2.6680   25.003   3.4414   24.052   4.2238   49.839   3.4525   48.791   4.3284 1.047585 5.536690 
1 1 1   20    6    3 o   53.904   2.7393   29.433   2.8895   29.978   3.7398   28.628   4.5515   54.573   3.4264   53.234   4.2750 1.339314 5.478662 
1 1 1   20    6    4 o   39.129   2.8974   15.442   2.2236   15.527   3.5092   15.386   2.8744   39.183   4.4780   39.076   3.6779 0.1073341 5.794794 
1 1 1   20    6    5 o   72.148   2.7774   52.572   3.9992   56.704   5.6708   48.484   5.6407   74.995   3.7808   69.302   4.0697 5.693245 5.554872 
1 1 1   20    6    6 o   79.989   2.7605   64.545   4.4154   62.921   6.2122   66.202   6.2769   78.967   3.9334   81.011   3.8741 -2.043465 5.520931 
1 1 1   20    6    7 o  141.769   2.4122  202.372   6.8394  201.467   9.6443  203.289   9.7007  141.450   3.4091  142.087   3.4136 -0.6369019 4.824378 
1 1 1   20    6    8 o   79.392   2.6089   63.086   4.0355   61.529   5.1264   65.623   6.5436   78.183   3.2785   80.602   4.0592 -2.418793 5.217799 
1 1 1   20    6    9 o   89.918   2.8321   82.005   5.0637   85.238   6.8880   78.203   7.4695   91.911   3.7471   87.925   4.2477 3.986305 5.664221 
1 1 1   20    6   10 o   50.418   3.1215   25.813   3.1254   26.261   4.2000   25.258   4.6785   50.951   4.1216   49.886   4.6892 1.065712 6.243079 
1 1 1   20    6   11 o   57.248   2.6402   32.960   2.9873   33.998   4.6218   32.214   3.9150   57.980   3.9857   56.516   3.4637 1.464066 5.280412 
1 1 1   20    6   12 o   64.353   2.2808   41.547   2.9289   39.025   3.9829   44.517   4.3221   62.240   3.1996   66.467   3.2513 -4.227627 4.561641 
1 1 1   20    6   13 o  110.751   2.5579  122.394   5.5429  117.236   7.0709  130.615   8.9275  107.854   3.2780  113.649   3.9277 -5.795570 5.115846 
1 1 1   20    6   14 o   17.147   4.0706   2.8272   1.6427   2.5955   2.2165   3.1095   2.4467   16.503   5.6127   17.791   5.8970 -1.287647 8.141129 
1 1 1   20    6   15 o   49.969   2.5683   24.984   2.5527   21.933   3.4280   28.782   3.8246   46.573   3.6803   53.366   3.5834 -6.792793 5.136672 
1 1 1   20    6   16 o   52.913   2.5351   28.305   2.6774   28.289   3.6726   28.323   3.9116   52.915   3.4703   52.910   3.6965 0.4497528E-02 5.070172 
1 1 1   20    6   17 o   43.383   2.7089   18.840   2.3171   17.812   3.0000   20.359   3.6479   41.970   3.5740   44.796   4.0717 -2.825924 5.417771 
1 1 1   20    6   18 o   40.043   2.7531   16.223   2.2022   15.549   3.0259   16.982   3.2112   39.165   3.8631   40.921   3.9237 -1.756069 5.506263 
1 1 1   20    6   19 o  108.660   2.6263  120.388   5.6015  115.570   8.7068  123.790   7.3168  106.645   4.0822  110.676   3.3055 -4.031212 5.252670 
1 1 1   20    6   20 o   78.949   2.3413   63.125   3.6803   63.697   4.9883   62.442   5.4521   79.388   3.1417   78.511   3.4722 0.8775406 4.682559 
1 1 1   20    6   21 o   69.093   3.0143   48.733   4.1483   48.196   5.6062   49.383   6.1670   68.736   4.0781   69.451   4.4399 -0.7146225 6.028543 
1 1 1   20    6   22 o   40.793   3.6831   17.423   2.9290   18.322   3.8082   16.121   4.5831   42.267   4.5049   39.319   5.8281 2.948185 7.366177 
1 1 1   20    6   23 o   32.754   3.7794   11.565   2.3556   9.4280   3.4890   13.354   3.1932   29.454   6.1259   36.055   4.4283 -6.600649 7.558819 
1 1 1   20    6   24 o   67.962   4.0429   47.262   5.4953   47.262   5.4953  ?   ?    67.962   4.0429  ?   ?       ?      ? 
1 1 1   20    6   25 o   41.662   4.6186   19.797   3.4642   15.409   5.6947   22.375   4.3646   36.838   7.9554   46.487   4.6944 -9.648163 9.237187 
1 1 1   20    6   26 o   51.371   3.0071   26.986   3.0311   26.132   3.8990   28.291   4.8190   50.486   3.8615   52.257   4.6109 -1.770866 6.014270 
1 1 1   20    6   27 o   22.315   4.8563   5.3538   2.4100   4.0070   3.2631   6.9699   3.5745   19.740   6.8058   24.890   6.9293 -5.150217 9.712540 
1 1 1   20    6   28 o   41.489   3.5704   17.690   2.8602   16.494   3.5575   19.875   4.8101   39.784   4.4710   43.194   5.5679 -3.409954 7.140844 
1 1 1   20    6   29 o   34.038   5.1116   13.621   3.3266   14.986   4.2128   11.360   5.4217   37.389   5.6338   30.686   8.5308 6.702610 10.22324 
1 1 1   20    6   30 o   46.435   3.8477   22.887   3.4497   22.419   4.3362   23.694   5.6939   46.176   4.6952   46.694   6.0970 -0.5180740 7.695360 
1 1 1   20    6   31 o   15.774   4.5404   1.3109   2.2498   0.2606   2.9315   2.8160   3.5092   13.711   5.9026   17.838   6.9007 -4.126499 9.080809 
1 1 1   20    6   32 o   28.271   4.5385   10.197   2.7589   14.461   3.5313   3.5168   4.4199   36.901   4.7847   19.640   7.7136 17.26124 9.077031 
1 1 1   20    6   33 o   23.303   5.6453   5.9757   3.1673   8.9996   5.0497   4.0145   4.0666   26.804   8.4482   19.802   7.4904 7.001451 11.29063 
1 1 1   20    6   34 o   18.534   5.0498   1.6143   2.8259   7.0977   4.6557  -1.5841   3.5558   23.996   8.1346   13.071   5.9860 10.92546 10.09970 
1 1 1   20    6   35 o   21.928   8.2716   5.5929   4.9477   5.5929   4.9477  ?   ?    21.928   8.2716  ?   ?       ?      ? 
1 1 1   20    6   37 o   19.000   7.2559   0.0000   0.0000  ?   ?    4.0198   3.8462  ?   ?    19.000   7.2559      ?      ? 
1 1 1   20    6   38 o   15.853   4.6186   1.0210   2.1859  -0.3139   2.5653   4.5593   4.1763   11.942   5.3122   19.763   7.5570 -7.821623 9.237285 
1 1 1   20    6   39 o   20.912   4.8115   5.5038   2.2527   5.3128   2.8138   5.8449   3.7595   20.671   6.2652   21.153   7.3040 -0.4815044 9.622945 
1 1 1   20    6   40 o   22.208   4.8645   5.9920   2.3561   4.4198   2.9719   8.6517   3.8655   18.920   6.4977   25.497   7.2409 -6.576723 9.728914 
1 1 1   20    6   41 o   12.767   3.8370   0.7154   1.7684   1.7119   2.2912  -0.7528   2.7810   13.827   5.5144   11.708   5.3367 2.118902 7.673952 
1 1 1   20    7    0 o   64.881   2.9610   42.825   5.3874   42.825   5.3874   42.825   5.3874   64.881   4.1875   64.881   4.1875 -0.000000 0.000000 
1 1 1   20    7    1 o   19.709   4.8964   3.5537   2.3959   3.4756   3.3072   3.6399   3.4758   19.481   6.8386   19.938   7.0096 -0.4569588 9.792888 
1 1 1   20    7    2 o   70.598   2.5522   49.638   3.5070   47.829   4.4363   52.653   5.7262   68.956   3.2168   72.240   3.9633 -3.284058 5.104486 
1 1 1   20    7    3 o   52.547   2.7236   27.828   2.8437   28.007   4.2776   27.687   3.8068   52.673   4.0605   52.420   3.6310 0.2525482 5.447189 
1 1 1   20    7    4 o   15.186   4.1576   1.5370   1.7937   1.5213   2.6862   1.5496   2.4097   15.437   6.0240   14.936   5.7318 0.5003967 8.315172 
1 1 1   20    7    5 o   29.670   3.9239   9.1789   2.2345   8.5693   3.0033   9.9349   3.3445   28.573   5.4510   30.768   5.6458 -2.194977 7.847826 
1 1 1   20    7    6 f   49.542   2.6489   24.779   2.5932   24.561   3.9774   24.940   3.4201   49.320   4.0323   49.764   3.4363 -0.4444122 5.297868 
1 1 1   20    7    7 o  134.497   2.3848  182.245   6.4117  186.003   8.9904  178.354   9.1466  135.927   3.3071  133.067   3.4368 2.859528 4.769534 
1 1 1   20    7    8 o   80.322   2.5233   63.591   3.9389   59.296   4.9430   71.063   6.5196   76.750   3.2202   83.894   3.8856 -7.144905 5.046539 
1 1 1   20    7    9 o   58.669   3.0019   34.851   3.5096   34.973   4.7701   34.706   5.1821   58.813   4.0554   58.526   4.4272 0.2867126 6.003854 
1 1 1   20    7   10 o   87.705   2.5977   78.721   4.4539   72.011   6.9040   83.504   5.8292   84.360   4.0920   91.050   3.2011 -6.690704 5.195325 
1 1 1   20    7   11 o   29.567   3.4420   9.0341   1.9632   10.981   2.8439   7.2620   2.7135   32.915   4.3201   26.219   5.3598 6.695854 6.884100 
1 1 1   20    7   12 o   55.468   2.4422   31.037   2.7084   31.186   3.7867   30.881   3.8753   55.611   3.4047   55.325   3.5023 0.2860336 4.884458 
1 1 1   20    7   13 o   75.723   2.6238   57.550   3.8258   56.543   4.7826   59.340   6.3755   74.910   3.1922   76.537   4.1650 -1.627014 5.247616 
1 1 1   20    7   14 o   98.736   2.5651   96.806   4.8956   92.172   6.1133  105.090   8.1740   95.615   3.1969  101.857   4.0125 -6.241951 5.130289 
1 1 1   20    7   15 o   44.483   2.6657   20.047   2.3621   20.280   3.2117   19.772   3.4862   44.790   3.5853   44.175   3.9459 0.6152840 5.331421 
1 1 1   20    7   16 o   37.251   2.9214   14.357   2.1318   16.175   2.8720   12.127   3.1812   39.995   3.5905   34.508   4.6094 5.487381 5.842798 
1 1 1   20    7   17 o   74.572   2.3091   56.041   3.4393   54.305   4.7190   58.007   5.0230   73.353   3.2166   75.791   3.3137 -2.437721 4.618152 
1 1 1   20    7   18 o   42.714   3.1067   18.545   2.6282   18.794   4.0160   18.358   3.4759   42.913   4.6793   42.515   4.0879 0.3984032 6.213419 
1 1 1   20    7   19 o   43.170   2.6196   18.935   2.2466   19.281   3.0245   18.510   3.3556   43.647   3.4647   42.693   3.9299 0.9545250 5.239119 
1 1 1   20    7   20 f   36.809   3.2599   13.289   2.3021   11.940   2.8227   15.971   3.9786   34.223   4.1239   39.394   5.0497 -5.170807 6.519700 
1 1 1   20    7   21 o   62.032   2.7779   37.974   3.3212   34.885   4.1080   43.803   5.6431   58.624   3.5037   65.441   4.3116 -6.817497 5.555705 
1 1 1   20    7   22 o   44.601   2.7753   20.462   2.4484   21.760   3.2986   18.869   3.6536   46.266   3.5648   42.936   4.2547 3.330406 5.550690 
1 1 1   20    7   23 o   29.173   5.4880   9.8686   3.0121   10.453   3.4554   8.0179   6.1471   31.171   5.7591   27.175   9.3438 3.996290 10.97609 
1 1 1   20    7   24 o   65.342   4.5564   45.391   5.8900   46.201   7.8335   44.337   8.9341   66.311   5.9066   64.372   6.9394 1.938957 9.112829 
1 1 1   20    7   25 f   53.276   3.2753   29.395   3.4646   24.998   4.8094   34.139   4.9951   49.022   4.9053   57.530   4.3414 -8.507118 6.550554 
1 1 1   20    7   26 o   56.829   3.2933   33.607   3.7285   36.063   5.1984   31.006   5.3506   59.084   4.3992   54.574   4.9021 4.509827 6.586667 
1 1 1   20    7   27 o   20.168   4.7163   4.2243   2.1972   3.5250   2.8859   5.1888   3.3889   18.588   6.4012   21.748   6.9281 -3.160007 9.432619 
1 1 1   20    7   28 o   53.420   2.9389   28.271   3.0286   24.899   3.7355   34.740   5.1739   49.139   3.8010   57.702   4.4833 -8.563499 5.877717 
1 1 1   20    7   29 o   15.934   4.5256   1.6937   2.2038   2.0019   3.0164   1.3409   3.2276   16.204   6.3696   15.664   6.4305 0.5400133 9.051162 
1 1 1   20    7   30 o   53.052   5.4316   31.891   4.3558   31.664   4.8648   32.811   9.7817   54.984   4.4238   51.119   9.9216 3.865089 10.86319 
1 1 1   20    7   31 o   25.610   4.8589   7.6576   2.5648   6.4433   3.6398   8.8553   3.6148   23.523   7.1249   27.697   6.6084 -4.173820 9.717784 
1 1 1   20    7   32 o   14.729   4.4703  -0.6327   2.2108  -2.1471   2.6194   3.1168   4.1217   10.615   4.9680   18.842   7.4333 -8.226333 8.940613 
1 1 1   20    7   33 o   10.808   3.5590  -1.8939   1.8509  -1.7224   2.4336  -2.1292   2.8509   10.462   4.8543   11.154   5.2059 -0.6927805 7.117981 
1 1 1   20    7   34 f   30.867   4.7666   11.805   2.8205   13.420   3.5244   8.9284   4.7039   35.176   5.0097   26.558   8.1108 8.617979 9.533232 
1 1 1   20    7   35 o   18.561   6.4010   3.8349   2.8866   3.8349   2.8866  ?   ?    18.561   6.4010  ?   ?       ?      ? 
1 1 1   20    7   36 o   31.092   5.2384   12.197   3.2516   14.503   4.4879   9.6502   4.7178   34.902   6.6678   27.283   8.0812 7.619366 10.47687 
1 1 1   20    7   37 o   24.172   5.3891   7.5841   2.9999   9.7124   4.2592   5.4891   4.2258   27.331   7.5477   21.013   7.6943 6.317480 10.77823 
1 1 1   20    7   38 o   23.671   5.5501   7.3689   3.0606   7.2083   4.5469   7.5019   4.1385   23.361   8.0358   23.981   7.6578 -0.6200104 11.10025 
1 1 1   20    7   39 o   13.998   4.3853   0.3245   2.4105   0.7595   3.6877   0.0000   3.1852   14.740   6.4825   13.257   5.9076 1.483044 8.770553 
1 1 1   20    7   40 f   11.961   3.8934  -1.1571   2.1245  -1.0318   3.3149  -1.2444   2.7676   12.585   5.7701   11.338   5.2287 1.246545 7.786757 
1 1 1   20    7   41 o   16.962   4.7968   3.1966   2.4454   3.4167   3.7207   3.0292   3.2447   17.346   6.9834   16.578   6.5778 0.7677078 9.593532 
1 1 1   20    8    0 o   21.420   5.8049   6.3232   3.3064   6.3232   3.3064   6.3232   3.3064   21.420   8.2093   21.420   8.2093 -0.000000 0.000000 
1 1 1   20    8    1 o   79.023   2.8093   62.934   4.4361   59.468   6.1558   66.678   6.3986   76.756   4.0099   81.290   3.9356 -4.533745 5.618624 
1 1 1   20    8    2 o   81.410   3.1935   64.719   4.4735   71.748   9.2415   62.567   5.1124   83.962   5.5034   78.857   3.2415 5.104958 6.387065 
1 1 1   20    8    3 f  116.215   2.5572  135.158   5.8548  141.458   9.1924  130.857   7.5944  118.411   3.8816  114.020   3.3303 4.390564 5.114453 
1 1 1   20    8    4 o   39.250   3.4120   15.580   2.6715   14.085   3.6870   17.233   3.8762   37.258   4.9479   41.242   4.6993 -3.983303 6.823910 
1 1 1   20    8    5 o   73.561   2.8056   54.851   4.1100   58.236   5.6813   51.134   5.9532   75.991   3.7382   71.130   4.1847 4.860519 5.611198 
1 1 1   20    8    6 o  105.163   2.2919  111.329   4.8193  111.886   6.7515  110.751   6.8815  105.440   3.2016  104.887   3.2804 0.5524368 4.583802 
1 1 1   20    8    7 o   25.597   3.6519   6.9276   1.7931   7.1721   2.3991   6.6182   2.6989   26.195   4.7545   24.999   5.5444 1.195686 7.303802 
1 1 1   20    8    8 o   25.379   4.1766   7.2387   2.2308   10.160   2.9192   3.1386   3.4586   31.647   4.6122   19.112   6.9645 12.53500 8.353219 
1 1 1   20    8    9 o   39.804   3.4680   16.154   2.7534   17.197   3.8526   15.064   3.9367   41.151   4.6810   38.457   5.1183 2.693844 6.936007 
1 1 1   20    8   10 o   76.299   2.5633   58.792   3.8313   58.655   6.0564   58.883   4.9471   76.152   3.9765   76.446   3.2357 -0.2941742 5.126595 
1 1 1   20    8   11 o   30.974   3.1283   9.7330   1.9333   10.621   2.7600   8.8777   2.7088   32.377   4.2623   29.571   4.5801 2.806011 6.256567 
1 1 1   20    8   12 o   52.880   2.4500   28.212   2.5905   28.951   3.6715   27.480   3.6557   53.574   3.4265   52.185   3.5026 1.389400 4.899977 
1 1 1   20    8   13 o   91.489   2.2642   84.251   4.1398   80.903   5.7229   87.925   5.9959   89.588   3.1940   93.391   3.2101 -3.803154 4.528405 
1 1 1   20    8   14 o   78.893   2.6756   62.718   4.0034   62.145   4.9248   63.834   6.8743   78.510   3.1364   79.276   4.3357 -0.7658691 5.351190 
1 1 1   20    8   15 o   38.299   2.8565   14.788   2.1807   13.840   2.9408   15.946   3.2504   36.951   3.9793   39.647   4.0992 -2.695728 5.713002 
1 1 1   20    8   16 o   80.074   2.3257   64.773   3.7071   65.199   5.0157   64.261   5.5036   80.402   3.1191   79.747   3.4507 0.6556778 4.651443 
1 1 1   20    8   17 o   59.221   2.3947   35.351   2.8322   33.812   3.8785   37.108   4.1454   57.851   3.3522   60.592   3.4208 -2.741283 4.789456 
1 1 1   20    8   18 o   37.440   3.3294   14.237   2.4437   14.726   3.8857   13.918   3.1431   37.896   5.1268   36.985   4.2491 0.9107323 6.658761 
1 1 1   20    8   19 o   43.679   2.8500   20.109   2.3830   25.698   3.2939   13.971   3.4517   50.407   3.2673   36.951   4.6706 13.45591 5.699955 
1 1 1   20    8   20 o  114.772   2.6196  132.895   5.8431  129.766   7.3960  138.091   9.5310  113.194   3.2670  116.349   4.0959 -3.155167 5.239188 
1 1 1   20    8   21 o   68.948   2.7139   48.424   3.5965   48.461   4.5067   48.359   5.9680   69.158   3.2583   68.738   4.3411 0.4195633 5.427837 
1 1 1   20    8   22 o   49.922   2.6502   25.187   2.6284   23.669   3.4836   27.193   4.0050   48.223   3.6120   51.620   3.8793 -3.396980 5.300456 
1 1 1   20    8   23 o   28.889   6.0623   9.4329   3.7541   9.0126   5.2193   9.8833   5.4036   28.279   8.5252   29.499   8.6212 -1.220306 12.12453 
1 1 1   20    8   24 o   16.375   4.7586   1.2146   2.5444   2.5133   3.1269  -1.3301   4.3770   17.377   6.5696   15.373   6.8859 2.003079 9.517121 
1 1 1   20    8   25 o   58.653   2.8220   35.325   3.2109   35.317   4.0772   35.338   5.2100   58.833   3.4651   58.472   4.4552 0.3616943 5.644027 
1 1 1   20    8   26 o   63.417   3.0663   43.518   3.6935   31.561   5.5921   52.770   4.9191   54.933   5.0899   71.902   3.4207 -16.96832 6.132585 
1 1 1   20    8   27 o   33.623   3.9418   12.023   2.4988   11.598   3.1384   12.758   4.1303   33.312   4.7105   33.933   6.3216 -0.6210442 7.883654 
1 1 1   20    8   28 o   19.842   4.9174   4.0571   2.4117   3.5590   3.2763   4.6460   3.5628   18.884   6.7886   20.800   7.1161 -1.915325 9.834788 
1 1 1   20    8   29 o   27.356   4.5074   8.7497   2.6520   12.894   3.6033   3.8516   3.9174   34.859   5.1683   19.852   7.3863 15.00717 9.014896 
1 1 1   20    8   30 o   19.309   4.6126   3.6260   2.3755   6.4370   3.2506   0.4042   3.4801   23.676   6.6132   14.942   6.4319 8.734160 9.225171 
1 1 1   20    8   31 o   25.686   4.8692   7.6433   2.5481   6.9600   3.4605   8.4526   3.7660   24.475   6.8192   26.896   6.9523 -2.420549 9.738365 
1 1 1   20    8   32 o   20.010   4.8819   3.8831   2.4525   1.8497   3.1990   6.7817   3.8195   16.079   6.4747   23.941   7.3082 -7.861597 9.763722 
1 1 1   20    8   33 o   41.668   4.1534   20.029   3.2114   24.457   4.3590   14.774   4.7491   47.907   4.5495   35.428   6.9502 12.47919 8.306811 
1 1 1   20    8   34 o   13.839   4.2106   0.4113   2.1078  -0.0923   2.8986   0.9763   3.0704   13.080   5.7499   14.599   6.1526 -1.518994 8.421153 
1 1 1   20    8   35 o   53.350   4.4546   30.456   4.7530   30.456   4.7530  ?   ?    53.350   4.4546  ?   ?       ?      ? 
1 1 1   20    8   36 o   24.710   5.7097   7.8093   3.2188   9.0207   4.9440   6.9180   4.2406   26.068   8.3745   23.352   7.7635 2.715979 11.41946 
1 1 1   20    8   37 o   20.294   4.9121   4.5973   2.4454   2.6655   3.1568   7.4962   3.8669   16.542   6.5118   24.047   7.3559 -7.504847 9.824114 
1 1 1   20    8   38 o   19.371   4.8337   4.3469   2.2746   3.8850   2.8577   5.1455   3.7576   18.285   6.3627   20.457   7.2784 -2.172686 9.667446 
1 1 1   20    8   39 o   15.548   4.4829   2.1689   2.1739   2.2905   2.8050   1.9861   3.4400   15.409   6.1153   15.687   6.5566 -0.2782249 8.965799 
1 1 1   20    8   40 o   13.756   4.1224   1.0266   1.9965   1.7680   2.6200  -0.0000   3.0830   14.442   5.8413   13.071   5.8187 1.371799 8.244831 
1 1 1   20    9    0 o   22.179   7.5646   7.4841   5.4665   7.4841   5.4665   7.4841   5.4665   22.179   10.698   22.179   10.698 -0.000000 0.000000 
1 1 1   20    9    1 o   93.724   3.2745   87.881   5.2678   91.144   10.749   86.850   6.0433   94.551   5.6841   92.897   3.2527 1.654091 6.548938 
1 1 1   20    9    2 o   45.382   3.6564   21.070   2.8559   20.647   5.7183   21.211   3.2964   44.889   6.3693   45.876   3.5928 -0.9864273 7.312755 
1 1 1   20    9    3 o   33.135   4.7303   11.600   2.5988   11.257   5.4779   11.700   2.9522   32.261   8.4063   34.009   4.3403 -1.748516 9.460682 
1 1 1   20    9    4 o  114.833   3.4605  132.281   7.5174  138.668   13.064  129.118   9.1916  116.619   5.6012  113.047   4.0654 3.571259 6.921055 
1 1 1   20    9    5 o   89.803   2.4728   80.821   4.3815   84.015   6.8334   78.591   5.7097   91.250   3.7443   88.356   3.2311 2.893913 4.945683 
1 1 1   20    9    6 o   35.674   2.9839   12.916   2.1223   13.698   2.9536   12.081   3.0517   36.814   4.0115   34.535   4.4184 2.279285 5.967744 
1 1 1   20    9    7 o   62.314   2.3844   39.059   2.9600   34.483   4.0922   44.080   4.2867   58.475   3.4991   66.153   3.2400 -7.678101 4.768769 
1 1 1   20    9    8 o   55.683   3.1428   31.946   3.4407   36.922   4.7370   26.390   5.0059   60.433   3.9192   50.934   4.9141 9.498360 6.285563 
1 1 1   20    9    9 o   47.993   3.1912   23.386   3.0612   23.962   4.2940   22.790   4.3653   48.609   4.4169   47.377   4.6071 1.232258 6.382312 
1 1 1   20    9   10 o   80.156   2.5778   63.989   4.0651   69.620   6.4562   60.290   5.2325   82.985   3.8900   77.327   3.3834 5.657944 5.155513 
1 1 1   20    9   11 o   67.977   2.3762   46.647   3.2248   49.786   4.5588   43.504   4.5622   70.287   3.2430   65.666   3.4738 4.620598 4.752318 
1 1 1   20    9   12 o   66.205   2.3961   44.111   3.1687   41.658   4.3578   46.863   4.6157   64.256   3.3910   68.154   3.3862 -3.897476 4.792202 
1 1 1   20    9   13 o   75.885   2.2976   57.827   3.4789   53.101   4.7491   63.300   5.1105   72.549   3.2730   79.221   3.2255 -6.671562 4.595250 
1 1 1   20    9   14 o   12.340   3.6287   0.3988   1.4692   0.3031   1.9656   0.5199   2.2115   11.856   4.9559   12.824   5.3018 -0.9672079 7.257388 
1 1 1   20    9   15 o   31.335   3.8857   10.443   2.0886   10.667   2.4475   9.8435   4.0064   32.460   3.7700   30.210   6.7957 2.250336 7.771450 
1 1 1   20    9   16 o   50.411   2.4921   25.728   2.5008   26.024   3.3888   25.374   3.7059   50.759   3.3381   50.064   3.7012 0.6953850 4.984170 
1 1 1   20    9   17 o   21.656   4.2182   5.0559   1.9104   3.9547   2.8491   5.9554   2.5751   19.705   6.3601   23.607   5.5427 -3.901604 8.436355 
1 1 1   20    9   18 o   76.470   2.3322   59.130   3.5587   59.243   4.8741   59.000   5.2079   76.578   3.1825   76.363   3.4100 0.2149429 4.664347 
1 1 1   20    9   19 o   86.457   2.6115   74.531   4.3771   70.572   5.4857   81.470   7.2617   83.493   3.2851   89.421   4.0604 -5.928162 5.222940 
1 1 1   20    9   20 o   38.671   3.4015   15.814   2.4225   16.605   2.9523   14.183   4.2384   40.420   3.6520   36.922   5.7396 3.498436 6.802998 
1 1 1   20    9   21 o   68.002   2.8612   47.685   3.6388   48.592   4.4499   45.855   6.3220   69.247   3.2130   66.756   4.7351 2.491302 5.722305 
1 1 1   20    9   22 o   41.190   4.0720   15.947   3.0510   22.402   6.0052   13.701   3.5423   45.967   6.5320   36.413   4.8641 9.554703 8.144087 
1 1 1   20    9   23 o   60.710   4.3352   39.026   5.2345   35.617   7.5479   42.185   7.2655   57.943   6.5132   63.476   5.7230 -5.532875 8.670318 
1 1 1   20    9   24 o   38.140   4.2769   17.356   2.7515   20.062   3.3384   11.624   4.8589   44.278   3.7698   32.002   7.6782 12.27628 8.553744 
1 1 1   20    9   25 o   15.726   4.2425   1.1857   2.0173  -1.0341   2.7256   3.8743   2.9997   12.066   5.4185   19.387   6.5295 -7.320309 8.484943 
1 1 1   20    9   26 o   35.431   4.1007   13.862   2.7521   11.283   4.1276   15.926   3.6928   31.767   6.7050   39.095   4.7229 -7.327997 8.201350 
1 1 1   20    9   27 o   41.927   3.3958   18.690   2.7793   23.078   3.9217   14.262   3.9394   47.189   4.1553   36.666   5.3720 10.52255 6.791552 
1 1 1   20    9   28 o   44.051   3.6882   21.089   3.1587   24.281   4.2538   17.165   4.7158   48.223   4.4106   39.880   5.9126 8.343189 7.376436 
1 1 1   20    9   29 o   30.566   5.0460   10.927   3.0140   11.793   3.9692   9.7471   4.6320   32.428   6.3464   28.704   7.8466 3.723709 10.09191 
1 1 1   20    9   30 o   24.209   4.9518   6.7434   2.5293   5.8591   3.3939   7.8481   3.7932   22.557   6.8895   25.860   7.1146 -3.302637 9.903692 
1 1 1   20    9   31 o   61.862   3.2999   40.689   4.0585   44.776   5.6790   36.424   5.8020   65.276   4.3500   58.448   4.9634 6.827236 6.599820 
1 1 1   20    9   32 o   49.136   3.5666   26.019   3.4908   28.473   4.9295   23.550   4.9439   51.646   4.7724   46.627   5.3016 5.019627 7.133191 
1 1 1   20    9   33 o   34.896   4.3828   14.032   2.9291   17.781   4.1569   10.335   4.1280   40.466   5.1363   29.326   7.1032 11.14025 8.765657 
1 1 1   20    9   34 o   47.997   4.9819   25.043   4.7823   25.043   4.7823  ?   ?    47.997   4.9819  ?   ?       ?      ? 
1 1 1   20    9   35 o   28.890   6.5548   9.9167   3.7013   9.9167   3.7013  ?   ?    28.890   6.5548  ?   ?       ?      ? 
1 1 1   20    9   36 o   54.606   4.4871   34.912   4.8638   31.400   6.9810   38.226   6.7804   51.350   6.7974   57.861   5.8592 -6.510727 8.974137 
1 1 1   20    9   37 o   20.002   4.9489   4.9463   2.4993   5.8787   3.1769   3.4318   4.0488   21.746   6.6705   18.259   7.3123 3.486380 9.897791 
1 1 1   20    9   38 o   28.619   4.9775   10.492   2.7838   10.684   3.5402   10.182   4.5062   29.743   6.1590   27.495   7.8210 2.248331 9.955023 
1 1 1   20    9   39 o   14.098   4.1845   0.2018   2.1551  -2.4047   2.8794   3.5216   3.2495   10.662   5.0454   17.533   6.6771 -6.871516 8.368938 
1 1 1   20    9   40 o   11.163   3.6137  -1.5638   1.9378   0.5584   2.5758  -4.3310   2.9413   12.743   5.5099   9.5831   4.6770 3.159980 7.227304 
1 1 1   20   10    0 o   12.021   4.9813   1.8053   2.7903   1.8053   2.7903   1.8053   2.7903   12.021   7.0447   12.021   7.0447 -0.000000 0.000000 
1 1 1   20   10    1 o  112.062   2.7872  126.831   6.2464  124.823   8.8177  128.853   8.8499  111.165   3.9661  112.959   3.9173 -1.794182 5.574475 
1 1 1   20   10    2 o   79.077   3.3986   62.477   4.9592   66.051   9.0523   60.944   5.9278   80.452   5.6259   77.702   3.8145 2.750153 6.797170 
1 1 1   20   10    3 o   67.688   2.8749   46.378   3.8860   43.844   5.5289   48.853   5.4629   65.834   4.1991   69.543   3.9277 -3.708733 5.749743 
1 1 1   20   10    4 o   44.082   4.4570   20.872   3.4925   18.443   6.1248   22.043   4.2514   41.539   7.6598   46.625   4.5592 -5.085629 8.913922 
1 1 1   20   10    5 o   39.463   2.9428   15.724   2.2884   15.968   3.5658   15.553   2.9840   39.684   4.4927   39.242   3.8020 0.4419975 5.885525 
1 1 1   20   10    6 f   29.223   3.8770   9.5575   2.1037   6.4527   3.3466   11.586   2.7049   24.600   6.6452   33.847   3.9958 -9.246998 7.754037 
1 1 1   20   10    7 o  110.267   2.6642  123.280   5.6683  124.577   7.1555  121.095   9.2877  111.200   3.2174  109.334   4.2474 1.865509 5.328409 
1 1 1   20   10    8 o   43.870   3.4363   19.551   3.0100   19.182   4.1228   19.973   4.4046   43.444   4.7449   44.296   4.9718 -0.8515244 6.872637 
1 1 1   20   10    9 o   28.107   4.3736   8.2228   2.3985   6.1277   3.1870   10.959   3.6423   23.983   6.4875   32.231   5.8673 -8.248232 8.747218 
1 1 1   20   10   10 o  144.256   2.7539  210.933   7.7859  207.868   12.250  213.011   10.085  143.209   4.2770  145.302   3.4703 -2.093262 5.507795 
1 1 1   20   10   11 o   61.539   2.3919   38.249   2.9406   39.737   4.1227   36.707   4.1955   62.774   3.2838   60.303   3.4787 2.471409 4.783729 
1 1 1   20   10   12 o   40.045   2.8398   16.236   2.2672   14.547   3.1528   18.045   3.2627   37.870   4.1627   42.220   3.8640 -4.349628 5.679667 
1 1 1   20   10   13 o   66.972   2.3121   44.579   3.0735   39.023   4.0686   51.964   4.6907   62.185   3.2714   71.760   3.2683 -9.574459 4.624276 
1 1 1   20   10   14 f   50.226   2.5503   25.351   2.5527   23.642   3.4374   27.451   3.8116   48.359   3.5540   52.092   3.6586 -3.732887 5.100610 
1 1 1   20   10   15 o   83.820   2.5795   69.783   4.1598   66.515   5.1620   75.837   7.0253   81.191   3.1789   86.449   4.0633 -5.258087 5.159055 
1 1 1   20   10   16 o   40.197   3.6288   16.387   2.8942   13.772   3.9016   19.587   4.3156   36.629   5.3258   43.764   4.9305 -7.134937 7.257667 
1 1 1   20   10   17 o   20.042   4.5553   3.9953   2.0045   4.6481   3.3514   3.6317   2.5012   21.279   6.9009   18.804   5.9480 2.474386 9.110524 
1 1 1   20   10   18 o   27.208   3.6292   7.8592   1.8907   8.3333   2.4654   7.1823   2.9458   28.578   4.3135   25.838   5.8377 2.740023 7.258485 
1 1 1   20   10   19 o   36.755   3.4905   14.167   2.3966   14.696   2.9446   13.128   4.1246   37.993   3.8752   35.517   5.8066 2.476200 6.980998 
1 1 1   20   10   20 f   25.922   4.1134   6.4053   2.0224   4.3409   2.4549   10.765   3.5677   20.154   5.7856   31.690   5.8488 -11.53651 8.226841 
1 1 1   20   10   21 o   28.231   3.6897   8.1322   2.0153   6.5264   2.6114   10.497   3.1690   24.598   5.4524   31.864   4.9727 -7.266806 7.379478 
1 1 1   20   10   22 o   31.487   5.8935   11.353   3.7866   9.9790   5.5953   12.514   5.1432   29.618   8.8065   33.356   7.8345 -3.737621 11.78701 
1 1 1   20   10   23 f   39.691   4.1556   16.166   3.0882   15.422   3.7260   17.798   5.5193   38.592   4.8274   40.791   6.7654 -2.198635 8.311131 
1 1 1   20   10   24 o   50.656   2.7171   26.005   2.7328   23.950   3.6089   28.767   4.1841   48.372   3.7303   52.940   3.9517 -4.567848 5.434280 
1 1 1   20   10   25 o   48.768   3.1015   24.295   2.9206   23.505   3.6559   25.689   4.8552   47.877   3.8181   49.659   4.8886 -1.781773 6.202902 
1 1 1   20   10   26 o   22.566   4.8728   5.5250   2.4934   7.6790   3.5860   3.5088   3.4694   26.047   6.8081   19.084   6.9733 6.962366 9.745632 
1 1 1   20   10   27 o   26.172   4.5780   7.1722   2.5337   12.459   3.9534   3.4873   3.3006   33.535   6.1217   18.809   6.8086 14.72531 9.155949 
1 1 1   20   10   28 o   28.340   4.3675   8.8017   2.4970   12.733   3.6939   5.4935   3.3885   34.575   5.3418   22.106   6.9112 12.46904 8.734974 
1 1 1   20   10   29 o   33.508   4.2463   12.433   2.7443   11.943   4.1688   12.807   3.6457   32.384   6.6646   34.631   5.2636 -2.246765 8.492545 
1 1 1   20   10   30 o   15.291   4.5251   1.0048   2.3434   0.1302   3.4332   1.7678   3.2064   14.539   6.3249   16.043   6.4731 -1.504422 9.050114 
1 1 1   20   10   31 o   19.982   4.8916   4.3245   2.4104   5.2746   3.3761   3.3367   3.4425   21.496   6.9219   18.468   6.9136 3.027645 9.783164 
1 1 1   20   10   32 o   34.744   4.2800   13.509   2.9088   12.480   3.9675   14.705   4.2774   33.024   6.2347   36.464   5.8652 -3.439373 8.559902 
1 1 1   20   10   33 o   56.665   3.4279   34.593   3.8819   32.952   5.3821   36.373   5.6044   55.246   4.8710   58.084   4.8244 -2.838352 6.855750 
1 1 1   20   10   34 o   25.597   5.5753   9.2272   3.4840   11.352   3.9324   1.4715   7.5127   31.018   6.5428   20.175   9.0293 10.84347 11.15065 
1 1 1   20   10   35 o   17.185   4.4968   1.4410   2.5685   6.2614   3.5116  -4.1049   3.7666   22.662   7.0257   11.709   5.6146 10.95288 8.993558 
1 1 1   20   10   36 o   17.356   4.9205   2.2051   2.8485  -1.1861   4.1822   5.1395   3.8905   14.175   6.4917   20.538   7.3961 -6.362902 9.840920 
1 1 1   20   10   37 o   18.398   4.8203   3.4761   2.3100   2.3308   2.9020   5.4566   3.8163   15.853   6.2425   20.943   7.3466 -5.090592 9.640626 
1 1 1   20   10   38 o   20.140   4.9946   4.6670   2.5634   2.4908   3.3388   7.7915   4.0007   16.261   6.5870   24.019   7.5096 -7.758276 9.989144 
1 1 1   20   10   39 o   22.886   6.8317   6.7937   3.3628   6.7937   3.3628  ?   ?    22.886   6.8317  ?   ?       ?      ? 
1 1 1   20   10   40 o   20.329   4.5293   4.1343   2.2073   1.2854   2.7271   9.5458   3.7586   13.822   5.8106   26.836   6.9496 -13.01361 9.058645 
1 1 1   20   11    0 o   10.150   4.2786   1.1836   2.1172   1.1836   2.1172   1.1836   2.1172   10.150   6.0508   10.150   6.0508 -0.000000 0.000000 
1 1 1   20   11    1 o   66.949   2.5059   45.318   3.3194   45.971   4.4029   44.459   5.0524   67.553   3.2589   66.344   3.8077 1.209183 5.011892 
1 1 1   20   11    2 o   52.486   2.6271   27.959   2.7290   28.947   3.6462   26.701   4.1150   53.586   3.4022   51.386   4.0040 2.200027 5.254220 
1 1 1   20   11    3 o   73.480   3.4007   56.444   4.7450   60.628   5.9876   49.381   7.7796   77.455   3.8652   69.505   5.5964 7.950043 6.801438 
1 1 1   20   11    4 o   39.982   4.1309   16.947   2.9513   15.655   5.2047   17.559   3.5829   38.336   7.0524   41.628   4.3035 -3.292381 8.261714 
1 1 1   20   11    5 o   60.660   2.6246   37.292   3.1221   36.478   4.8941   37.851   4.0541   60.038   4.0759   61.282   3.3078 -1.243477 5.249177 
1 1 1   20   11    6 o   54.748   2.7410   29.833   2.9723   33.677   4.6120   27.103   3.8872   57.699   3.9966   51.797   3.7523 5.901737 5.482073 
1 1 1   20   11    7 o  145.415   3.0223  214.191   8.7884  210.135   12.304  218.414   12.557  144.011   4.2720  146.818   4.2763 -2.807663 6.044588 
1 1 1   20   11    8 o   50.251   3.9094   26.850   3.6934   22.362   6.0742   29.482   4.6522   46.570   6.5216   53.933   4.3129 -7.362270 7.818707 
1 1 1   20   11    9 f   20.194   4.6192   3.1745   1.9689   6.6183   3.8760   1.9768   2.2858   24.966   7.3033   15.423   5.6578 9.542603 9.238450 
1 1 1   20   11   10 o   18.611   4.1482   3.5089   1.8702   1.0979   2.9661   5.1000   2.4096   15.324   6.2080   21.899   5.5037 -6.574756 8.296421 
1 1 1   20   11   11 o   35.485   3.0497   12.788   2.1575   11.487   3.0151   14.153   3.0885   33.613   4.4850   37.356   4.1338 -3.742947 6.099460 
1 1 1   20   11   12 o   65.888   2.4459   44.039   3.2025   45.769   4.3453   41.981   4.7382   67.355   3.2257   64.422   3.6775 2.932777 4.891738 
1 1 1   20   11   13 o   28.504   3.4937   8.4048   1.9416   7.4178   2.6847   9.4871   2.8112   26.486   5.2549   30.522   4.6053 -4.035595 6.987341 
1 1 1   20   11   14 o   15.423   4.0090   1.9875   1.6029   2.0807   2.0491   1.8404   2.5731   15.196   5.3780   15.650   5.9470 -0.4545860 8.018073 
1 1 1   20   11   15 o   99.728   2.2970  100.363   4.5795   98.330   6.3598  102.551   6.5995   98.688   3.2222  100.768   3.2746 -2.080582 4.594060 
1 1 1   20   11   16 o   54.528   3.1492   30.141   3.4048   29.106   4.4965   31.533   5.2129   53.492   4.2029   55.563   4.6910 -2.070381 6.298396 
1 1 1   20   11   17 o   70.454   2.3807   50.319   3.3431   51.375   4.5720   49.106   4.9008   71.288   3.2067   69.619   3.5198 1.668892 4.761492 
1 1 1   20   11   18 o   39.669   3.3727   16.681   2.4724   17.682   3.0302   14.689   4.2762   41.725   3.6311   37.613   5.6845 4.112240 6.745307 
1 1 1   20   11   19 o   40.955   3.1703   16.833   2.4562   16.124   2.9925   18.296   4.2998   39.809   3.7587   42.101   5.1065 -2.292091 6.340683 
1 1 1   20   11   20 o   27.404   3.6601   7.9533   1.9534   8.4093   2.6576   7.4174   2.8809   28.594   4.6471   26.214   5.6560 2.379538 7.320227 
1 1 1   20   11   21 o   28.907   4.0136   8.9506   2.2651   9.6615   3.0977   8.1337   3.3204   30.532   5.0729   27.283   6.2209 3.248617 8.027133 
1 1 1   20   11   22 o   33.434   5.9486   12.593   4.0037   15.699   5.9333   9.9964   5.4249   37.245   8.1873   29.624   8.6319 7.620338 11.89715 
1 1 1   20   11   23 o   60.066   3.0631   38.272   3.4332   40.565   4.2438   33.928   5.8406   63.105   3.3625   57.027   5.1209 6.077728 6.126190 
1 1 1   20   11   24 o   26.863   4.1173   7.8808   2.1518   6.9942   3.0003   8.8198   3.0878   25.208   6.0244   28.518   5.6137 -3.309532 8.234509 
1 1 1   20   11   25 o   42.888   3.2233   19.503   2.6757   21.049   3.4722   17.242   4.1985   45.259   3.8359   40.516   5.1813 4.743141 6.446676 
1 1 1   20   11   26 o   39.344   3.9435   16.984   2.9176   21.484   4.1007   12.371   4.1519   45.390   4.5172   33.298   6.4652 12.09184 7.886977 
1 1 1   20   11   27 o   38.936   4.9705   16.177   3.2560   18.962   6.6906   15.313   3.7272   39.756   8.6555   38.116   4.8893 1.640156 9.940967 
1 1 1   20   11   28 o   57.996   4.1468   36.301   4.1541   36.170   8.2128   36.346   4.8156   56.822   7.2267   59.170   4.0693 -2.348118 8.293671 
1 1 1   20   11   29 o   29.250   4.4343   9.9638   2.5915   6.1487   3.7638   13.403   3.5735   23.049   7.2971   35.450   5.0402 -12.40078 8.868523 
1 1 1   20   11   30 o   24.701   4.8103   7.0716   2.4708   8.2074   3.5393   5.9918   3.4509   26.627   6.6570   22.776   6.9454 3.851755 9.620513 
1 1 1   20   11   31 o   33.610   3.8924   12.073   2.5827   11.009   3.3444   13.645   4.0652   31.937   5.2361   35.283   5.7609 -3.346241 7.784867 
1 1 1   20   11   32 o   15.830   4.3909   1.4227   2.0963  -0.2971   2.7122   3.9746   3.3038   12.521   5.5285   19.139   6.8232 -6.618125 8.781856 
1 1 1   20   11   33 o   16.410   4.5689   1.9216   2.3097   0.0260   3.2080   3.9618   3.3280   13.799   6.0576   19.020   6.8415 -5.220786 9.137878 
1 1 1   20   11   34 o   43.888   6.0991   28.369   4.4248   31.971   5.0939   17.295   8.9312   54.478   4.6752   33.298   11.267 21.17958 12.19819 
1 1 1   20   11   35 o   32.327   5.7633   13.471   3.7032   14.839   5.6388   12.433   4.9105   33.549   8.4119   31.105   7.8806 2.443836 11.52667 
1 1 1   20   11   36 o   41.696   5.0139   21.575   4.0174   17.513   5.6607   25.697   5.7025   36.504   7.9736   46.889   6.0809 -10.38513 10.02778 
1 1 1   20   11   37 o   12.128   3.9497  -1.4117   2.2229  -0.7282   2.9920  -2.2537   3.3210   12.415   5.6207   11.840   5.5507 0.5752220 7.899466 
1 1 1   20   11   38 o   15.542   4.4306   0.8596   2.3159  -2.0604   3.0130   5.0757   3.6204   11.184   5.2507   19.900   7.1379 -8.716553 8.861111 
1 1 1   20   11   39 o   22.300   5.0100   6.6748   2.5797   7.7592   3.3717   5.1439   4.0063   24.582   6.6834   20.018   7.4653 4.563972 10.01990 
1 1 1   20   12    0 o   7.4851   3.4743  -0.1344   1.7771  -0.1344   1.7771  -0.1344   1.7771   7.4851   4.9134   7.4851   4.9134 -0.000000 0.000000 
1 1 1   20   12    1 o   36.600   2.7258   13.539   1.9951   13.604   2.8397   13.475   2.8037   36.685   3.8704   36.514   3.8392 0.1705360 5.451558 
1 1 1   20   12    2 o  117.162   3.1622  135.149   6.5721  130.573   7.6325  148.272   12.925  113.806   3.3533  120.518   5.3622 -6.712418 6.324355 
1 1 1   20   12    3 o   50.021   3.6696   25.651   3.4984   25.996   4.3539   25.022   5.8767   50.649   4.2981   49.393   5.9490 1.256069 7.339230 
1 1 1   20   12    4 o  134.392   2.6474  182.060   6.9938  180.364   9.0712  184.546   10.982  133.743   3.3913  135.041   4.0661 -1.297882 5.294735 
1 1 1   20   12    5 o   36.224   2.9904   13.260   2.1530   13.011   2.8766   13.577   3.2464   35.861   4.0107   36.587   4.4366 -0.7253952 5.980737 
1 1 1   20   12    6 o   86.052   2.7708   74.818   4.7629   80.096   6.8362   69.839   6.6395   89.018   3.8398   83.086   3.9955 5.931984 5.541502 
1 1 1   20   12    7 o   15.979   4.5371   1.3465   2.1855   1.4034   2.8341   1.2631   3.4327   15.507   6.1492   16.451   6.6728 -0.9439440 9.074123 
1 1 1   20   12    8 o   38.714   4.4649   16.098   3.2119   14.094   5.1897   17.342   4.0891   36.174   7.4283   41.253   4.9561 -5.079166 8.929874 
1 1 1   20   12    9 o   67.077   3.3191   45.851   3.9175   45.674   7.6174   45.915   4.5679   66.707   5.7096   67.448   3.3863 -0.7409973 6.638271 
1 1 1   20   12   10 o   31.198   4.4958   10.557   2.5141   9.4727   4.6376   11.009   2.9919   29.501   7.7568   32.895   4.5477 -3.394178 8.991626 
1 1 1   20   12   11 o   67.735   2.6584   46.289   3.5955   49.729   5.2526   43.257   4.9322   70.098   3.7466   65.373   3.7724 4.725677 5.316748 
1 1 1   20   12   12 o   16.508   4.1496   2.4358   1.7471   3.0656   2.3698   1.6859   2.5860   17.596   5.8036   15.421   5.9325 2.175765 8.299172 
1 1 1   20   12   13 o   31.219   3.7478   10.219   2.2569   10.749   3.0187   9.5475   3.3984   32.474   4.6479   29.964   5.8805 2.510420 7.495565 
1 1 1   20   12   14 o  147.579   2.4597  220.166   7.2580  217.344   10.126  223.147   10.408  146.618   3.4533  148.539   3.5034 -1.920959 4.919304 
1 1 1   20   12   15 f   25.392   4.3746   6.2790   2.1763   10.034   3.6832   4.2649   2.6976   30.596   6.2352   20.189   6.1375 10.40731 8.749131 
1 1 1   20   12   16 o   57.910   2.7657   33.419   3.0337   32.105   3.7019   36.107   5.2936   56.344   3.2851   59.476   4.4502 -3.132202 5.531394 
1 1 1   20   12   17 o   58.430   3.9656   35.124   3.5075   34.984   3.8615   35.785   8.3859   58.779   3.2848   58.081   7.2191 0.6973343 7.931294 
1 1 1   20   12   18 o   86.409   2.6795   76.186   4.4422   76.723   5.5627   75.240   7.3802   87.048   3.1952   85.771   4.3023 1.276550 5.359008 
1 1 1   20   12   19 o   52.858   2.8201   26.867   2.8516   23.282   3.4725   34.292   4.9975   47.848   3.6286   57.868   4.3180 -10.02050 5.640212 
1 1 1   20   12   20 f   80.126   2.5954   65.255   4.1461   67.378   6.1502   63.486   5.6134   81.272   3.7837   78.981   3.5537 2.290726 5.190849 
1 1 1   20   12   21 o   30.661   5.5577   10.626   3.5465   6.9644   5.0196   14.275   5.0114   25.380   8.4465   35.942   7.2257 -10.56165 11.11547 
1 1 1   20   12   22 o   28.904   6.0530   9.3775   3.6714   8.6547   4.6747   10.541   5.9310   27.645   7.9992   30.163   9.0868 -2.517832 12.10606 
1 1 1   20   12   23 o   15.336   4.3553   1.3570   1.9611   1.0831   2.4338   1.8641   3.3113   13.995   5.6424   16.677   6.6361 -2.681850 8.710619 
1 1 1   20   12   24 o   22.075   4.8804   5.3287   2.4067   5.9555   3.3319   4.6450   3.4800   23.178   6.7684   20.972   7.0329 2.205919 9.760722 
1 1 1   20   12   25 o   55.953   3.1659   32.585   3.5232   32.449   5.2552   32.696   4.7482   55.728   4.7151   56.178   4.2261 -0.4493866 6.331781 
1 1 1   20   12   26 o   26.916   5.0235   8.3183   2.7432   7.8820   3.8077   8.7892   3.9554   26.191   7.0941   27.640   7.1146 -1.448107 10.04708 
1 1 1   20   12   27 o   25.947   5.7204   8.2509   3.2064   5.0805   6.6662   9.2052   3.6572   23.407   9.3791   28.487   6.5516 -5.080584 11.44075 
1 1 1   20   12   28 o   17.528   4.6674   2.8237   2.2254   3.1677   2.9300   2.3548   3.4209   17.850   6.4195   17.205   6.7769 0.6443558 9.334710 
1 1 1   20   12   29 o   33.745   4.3659   12.729   2.8759   13.568   4.0248   11.853   4.1107   35.336   5.6950   32.153   6.6191 3.183273 8.731886 
1 1 1   20   12   30 o   18.512   4.6576   3.4067   2.1944   2.3197   2.9488   4.7557   3.2850   16.418   6.3311   20.607   6.8330 -4.188459 9.315143 
1 1 1   20   12   31 o   32.861   4.1633   12.159   2.6567   13.373   3.6818   10.840   3.8373   35.132   5.2400   30.590   6.4711 4.541555 8.326599 
1 1 1   20   12   32 o   19.748   3.9588   2.5050   2.2159  -2.8532   2.9461   9.4851   3.3625   10.805   5.1085   28.690   6.0490 -17.88515 7.917534 
1 1 1   20   12   33 o   19.625   5.6973   3.5523   3.3943   4.5703   3.7948  -0.5206   7.5908   20.140   7.2995   19.111   8.7495 1.028591 11.39458 
1 1 1   20   12   34 o   13.764   4.4534  -1.2725   2.6411  -1.0693   4.4629  -1.3820   3.2763   14.934   6.7947   12.595   5.7588 2.338732 8.906867 
1 1 1   20   12   35 o   41.713   4.9752   21.141   4.0570   22.096   5.7312   20.181   5.7439   43.183   6.6359   40.243   7.4146 2.940369 9.950467 
1 1 1   20   12   36 o   18.117   4.9024   2.9884   2.6116   0.5989   3.5014   5.9847   3.9209   14.563   6.3611   21.671   7.4614 -7.107920 9.804881 
1 1 1   20   12   37 o   13.876   4.2908  -0.0607   2.2221  -1.4479   2.8056   2.2740   3.6397   11.323   5.2380   16.429   6.7974 -5.105582 8.581504 
1 1 1   20   12   38 o   26.550   4.9061   10.188   3.0769   13.467   3.8164   4.0964   5.2010   33.927   5.6244   19.172   8.0403 14.75498 9.812238 
1 1 1   20   12   39 o   23.495   5.1827   7.2146   2.6978   5.5668   3.5084   9.5987   4.2200   20.594   7.0612   26.395   7.5882 -5.800529 10.36536 
1 1 1   20   13    0 o   57.128   2.4239   33.124   3.8872   33.124   3.8872   33.124   3.8872   57.128   3.4279   57.128   3.4279 -0.000000 0.000000 
1 1 1   20   13    1 o   31.849   2.8677   10.270   1.8252   10.110   2.6202   10.421   2.5441   31.599   4.1460   32.098   3.9629 -0.4995499 5.735315 
1 1 1   20   13    2 o   79.618   2.7835   64.030   4.4248   62.852   6.0603   65.375   6.4757   78.855   3.8426   80.380   4.0282 -1.525040 5.567046 
1 1 1   20   13    3 o   80.737   2.5195   65.717   4.0053   66.223   6.2465   65.364   5.2196   80.936   3.8589   80.538   3.2404 0.3983078 5.039003 
1 1 1   20   13    4 o   39.975   2.6545   16.163   2.1188   15.834   3.0665   16.464   2.9310   39.572   3.8746   40.378   3.6294 -0.8064766 5.308990 
1 1 1   20   13    5 o   91.988   2.5305   85.816   4.5761   87.602   5.9832   83.300   7.1031   93.232   3.2088   90.743   3.9139 2.489555 5.061078 
1 1 1   20   13    6 o   22.810   4.6708   5.5201   2.1499   5.7319   2.5638   5.0180   3.9465   23.205   5.5836   22.415   7.4894 0.7901764 9.341691 
1 1 1   20   13    7 o   59.695   3.2705   35.578   3.5088   34.737   4.1175   37.808   6.7054   58.646   3.5104   60.745   5.5193 -2.098465 6.541093 
1 1 1   20   13    8 o   59.705   3.4025   35.835   3.5309   35.329   4.0749   37.362   7.0733   59.146   3.4448   60.264   5.8686 -1.118473 6.804958 
1 1 1   20   13    9 o   24.627   4.5080   6.5332   2.3080   4.3174   3.2998   8.6555   3.2295   20.742   6.8484   28.513   5.8641 -7.771828 9.015979 
1 1 1   20   13   10 o   56.991   3.0276   33.137   3.4328   31.162   5.0202   34.871   4.7047   55.335   4.5362   58.647   4.0110 -3.311901 6.055220 
1 1 1   20   13   11 o   46.524   3.0554   22.039   2.8374   21.027   4.0762   22.991   3.9521   45.456   4.4836   47.591   4.1522 -2.134666 6.110898 
1 1 1   20   13   12 o   74.005   2.6301   56.480   3.8182   46.521   5.6004   65.130   5.2192   67.687   4.1370   80.322   3.2489 -12.63546 5.260271 
1 1 1   20   13   13 o  102.166   2.5682  106.010   5.1895  103.185   7.8908  108.163   6.8889  100.864   3.9116  103.469   3.3290 -2.604935 5.136410 
1 1 1   20   13   14 o   29.084   3.5604   8.7907   2.0296   8.6120   2.8628   8.9714   2.8777   28.554   5.2058   29.614   4.8587 -1.060465 7.120881 
1 1 1   20   13   15 o   18.085   4.5974   3.0389   2.0920   1.1261   3.9263   3.7972   2.4721   17.070   7.0613   19.100   5.8894 -2.030195 9.194889 
1 1 1   20   13   16 o   47.566   3.0957   22.331   2.8917   18.869   3.6919   27.824   4.6513   42.981   4.2948   52.150   4.4595 -9.169083 6.191318 
1 1 1   20   13   17 o   27.858   5.6470   9.0411   2.6781   9.6286   2.8295   3.9878   8.2979   30.632   4.6186   25.084   10.307 5.547882 11.29409 
1 1 1   20   13   18 o   59.656   3.1414   36.246   3.6783   35.286   4.7392   37.701   5.8335   58.798   4.0301   60.514   4.8200 -1.715820 6.282822 
1 1 1   20   13   19 o   17.809   3.8775   2.7064   1.9004  -1.4488   2.8577   6.0014   2.5447   12.055   5.4720   23.564   5.4953 -11.50931 7.755075 
1 1 1   20   13   20 o   17.911   4.5463   2.9763   2.0762   2.8173   2.8817   3.1478   2.9939   17.572   6.3617   18.249   6.4964 -0.6767387 9.092552 
1 1 1   20   13   21 o   18.724   7.6813   0.0000   0.0000  ?   ?    1.8846   4.6020  ?   ?    18.724   7.6813      ?      ? 
1 1 1   20   13   22 o   18.278   4.8468   0.9260   2.2824  -0.9483   2.6272   6.6944   4.6089   11.910   5.3347   24.646   8.0936 -12.73622 9.693588 
1 1 1   20   13   23 o   39.463   3.4726   16.439   2.6987   14.028   3.9534   18.543   3.6930   36.549   5.4084   42.378   4.3572 -5.829094 6.945235 
1 1 1   20   13   24 o   12.476   3.7338   0.0323   1.7106   1.4212   2.0997  -2.7092   2.9500   13.821   5.3398   11.131   5.2204 2.690553 7.467680 
1 1 1   20   13   25 o   19.253   4.7537   3.7702   2.2638   3.0953   3.1409   4.4999   3.2656   18.062   6.6315   20.444   6.8128 -2.382153 9.507421 
1 1 1   20   13   26 o   43.681   3.6802   20.020   3.1817   16.431   4.2805   24.451   4.7564   39.231   5.4554   48.132   4.9410 -8.900639 7.360362 
1 1 1   20   13   27 o   36.765   5.6348   16.034   3.4919   15.060   7.3573   16.317   3.9673   34.280   10.073   39.251   5.0536 -4.971779 11.26967 
1 1 1   20   13   28 o   34.878   4.2838   13.329   2.8706   17.598   4.2997   9.8963   3.8558   40.475   5.3116   29.281   6.7224 11.19418 8.567606 
1 1 1   20   13   29 o   20.382   4.8331   4.5401   2.3963   5.9506   3.3104   2.9875   3.4732   22.731   6.7769   18.034   6.8928 4.696419 9.666277 
1 1 1   20   13   30 o   21.892   4.8969   5.3747   2.5752   2.6628   3.6852   7.9629   3.6000   17.748   7.0202   26.035   6.8291 -8.286186 9.793844 
1 1 1   20   13   31 o   43.342   3.5987   20.366   3.1124   21.113   4.3215   19.561   4.4863   44.303   4.8771   42.380   5.2929 1.923080 7.197327 
1 1 1   20   13   32 f   20.840   5.1288   5.0184   2.5795   5.0498   3.2726   4.9669   4.1914   20.785   6.8201   20.896   7.6618 -0.1118507 10.25751 
1 1 1   20   13   33 o   33.763   7.8165   14.219   5.1781   14.219   5.1781  ?   ?    33.763   7.8165  ?   ?       ?      ? 
1 1 1   20   13   34 o   15.923   4.8252   1.1706   2.7527   0.4508   4.0879   1.7677   3.7233   15.520   6.8253   16.327   6.8224 -0.8071308 9.650441 
1 1 1   20   13   35 o   16.411   7.2299   0.0000   0.0000  ?   ?    0.9954   4.6036  ?   ?    16.411   7.2299      ?      ? 
1 1 1   20   13   36 o   24.308   6.0650   7.7736   3.6152   10.063   5.7798   6.3019   4.6336   26.485   9.0636   22.131   8.0615 4.353720 12.12996 
1 1 1   20   13   37 o   22.107   5.1680   6.4396   3.4002  -1.6601   5.6793   10.965   4.2451   15.488   7.2604   28.727   7.3566 -13.23849 10.33600 
1 1 1   20   13   38 o   23.582   5.6429   8.0304   3.4265   4.5061   5.4509   10.333   4.4059   19.694   8.2438   27.471   7.7077 -7.776718 11.28583 
1 1 1   20   13   39 o   14.603   4.4567   1.2084   2.3869   0.5736   3.3910   1.8318   3.3604   13.968   6.1725   15.239   6.4302 -1.271699 8.913344 
1 1 1   20   14    0 o   19.651   4.8988   5.1314   2.4670   5.1314   2.4670   5.1314   2.4670   19.651   6.9279   19.651   6.9279 -0.000000 0.000000 
1 1 1   20   14    1 o   13.604   3.8973   0.8665   1.6347   1.3086   2.0518   0.0982   2.7049   13.744   5.2850   13.465   5.7291 0.2782145 7.794502 
1 1 1   20   14    2 o   81.887   2.7700   67.960   4.5242   69.375   6.2141   66.364   6.5996   82.836   3.7509   80.938   4.0769 1.897949 5.539902 
1 1 1   20   14    3 o   74.918   2.3035   56.590   3.4510   57.973   4.9159   55.246   4.8457   75.824   3.2416   74.013   3.2735 1.811020 4.606981 
1 1 1   20   14    4 o   67.873   2.3117   46.435   3.1358   48.904   4.4933   44.090   4.3785   69.639   3.2261   66.107   3.3116 3.531494 4.623300 
1 1 1   20   14    5 o   24.524   3.3556   6.2145   1.6069   4.8052   2.1979   7.8328   2.3553   21.267   5.2031   27.782   4.2389 -6.515020 6.711238 
1 1 1   20   14    6 o   45.292   2.9519   20.698   2.6281   20.199   3.3977   21.440   4.1465   44.673   3.8029   45.911   4.5158 -1.238735 5.903799 
1 1 1   20   14    7 o   92.200   2.6580   87.285   4.7277   91.236   6.0267   80.964   7.6232   95.111   3.1682   89.289   4.2688 5.821999 5.316059 
1 1 1   20   14    8 o   82.016   2.5455   69.076   4.0844   74.238   5.3795   62.051   6.2761   85.799   3.1349   78.233   4.0112 7.566582 5.090908 
1 1 1   20   14    9 o   85.406   2.7939   74.063   4.7628   71.205   6.8684   76.710   6.6101   83.772   4.0995   87.040   3.7972 -3.267418 5.587873 
1 1 1   20   14   10 o   32.898   4.0055   11.635   2.4767   9.9095   3.9022   12.799   3.2051   30.340   6.6142   35.456   4.5198 -5.116055 8.011028 
1 1 1   20   14   11 o   30.759   3.3507   9.6371   2.0486   9.4931   2.7406   9.8195   3.0841   30.531   4.4882   30.988   4.9763 -0.4562740 6.701323 
1 1 1   20   14   12 o   33.048   3.2740   11.158   2.1437   11.265   2.8524   11.019   3.2494   33.277   4.2859   32.819   4.9506 0.4581947 6.548051 
1 1 1   20   14   13 o   64.231   2.5596   41.475   3.2372   40.075   4.1928   43.542   5.0939   62.962   3.3296   65.500   3.8885 -2.538452 5.119244 
1 1 1   20   14   14 o   14.435   4.0973   0.9678   1.8625  -0.4087   2.8115   2.0441   2.4862   13.068   5.7043   15.801   5.8833 -2.733088 8.194606 
1 1 1   20   14   15 o   63.531   3.1526   39.448   3.5274   37.514   4.0685   45.303   7.0792   60.852   3.3429   66.210   5.3460 -5.358486 6.305152 
1 1 1   20   14   16 o   12.475   3.7681  -0.6447   1.3603  -1.2663   1.5125   1.9860   3.1114   8.2681   3.8329   16.682   6.4887 -8.413803 7.536212 
1 1 1   20   14   17 o   40.134   3.5873   15.428   2.6325   13.844   3.0813   19.708   5.0653   36.801   4.1865   43.468   5.8265 -6.666885 7.174579 
1 1 1   20   14   18 o   31.708   4.4195   10.630   2.4753   10.441   2.9060   11.132   4.7248   31.859   4.5606   31.557   7.5716 0.3022957 8.838984 
1 1 1   20   14   19 o   26.914   4.5792   7.9172   2.4615   9.9314   3.5639   6.0799   3.4038   30.249   6.1048   23.578   6.8269 6.670845 9.158357 
1 1 1   20   14   20 o   28.443   5.5482   8.3991   2.9805   7.4509   3.4805   11.007   5.7717   25.969   6.6677   30.918   8.8697 -4.948898 11.09641 
1 1 1   20   14   21 o   42.760   5.2611   19.867   4.3583   16.256   5.7946   24.570   6.6132   37.827   7.9151   47.693   6.9331 -9.866146 10.52221 
1 1 1   20   14   22 o   40.531   3.6855   17.167   2.9823   15.821   4.1518   18.601   4.2865   38.846   5.3440   42.216   5.0769 -3.370754 7.371076 
1 1 1   20   14   23 o   29.674   4.5621   9.7429   2.6228   9.1393   3.5335   10.483   3.9139   28.686   6.3288   30.662   6.5724 -1.975451 9.124148 
1 1 1   20   14   24 o   12.594   3.9497  -0.5691   1.9052  -0.6712   2.3808  -0.3875   3.1768   11.512   5.1193   13.677   6.0160 -2.165554 7.899301 
1 1 1   20   14   25 o   21.043   5.8529   2.6331   3.1264   7.7400   6.6140   1.1637   3.5477   26.084   9.6186   16.002   6.6714 10.08200 11.70582 
1 1 1   20   14   26 o   63.769   4.6000   47.209   5.0491   38.352   9.3955   50.805   5.9872   57.713   8.1399   69.826   4.2872 -12.11330 9.199941 
1 1 1   20   14   27 o   37.579   5.6291   15.601   3.7302   19.018   7.3774   14.428   4.3236   38.744   9.5655   36.413   5.9369 2.331921 11.25815 
1 1 1   20   14   28 o   32.941   5.7552   14.376   3.6950   9.2452   7.2838   16.154   4.2876   27.246   10.085   38.637   5.5486 -11.39108 11.51044 
1 1 1   20   14   29 o   64.442   4.1457   46.709   5.0098   41.001   8.3312   49.942   6.2701   60.166   6.9235   68.718   4.5622 -8.552307 8.291446 
1 1 1   20   14   30 o   18.546   5.2543   2.9225   2.9021   3.0774   4.7011   2.8270   3.6889   19.208   7.8022   17.885   7.0397 1.322821 10.50868 
1 1 1   20   14   31 o   18.253   5.5865   1.5021   3.7776  -1.8205   6.6205   3.1061   4.6000   17.512   8.0800   18.994   7.7170 -1.481689 11.17309 
1 1 1   20   14   32 o   33.797   10.174   16.361   7.4364   16.361   7.4364  ?   ?    33.797   10.174  ?   ?       ?      ? 
1 1 1   20   14   33 o   24.698   7.4160   0.0000   0.0000  ?   ?    7.5708   3.9548  ?   ?    24.698   7.4160      ?      ? 
1 1 1   20   14   34 o   17.753   7.0607   0.0000   0.0000  ?   ?    3.0550   3.7467  ?   ?    17.753   7.0607      ?      ? 
1 1 1   20   14   35 o   48.656   7.1106   0.0000   0.0000  ?   ?    29.146   6.9195  ?   ?    48.656   7.1106      ?      ? 
1 1 1   20   14   36 o   30.304   5.0876   12.247   4.2766  -1.4064   6.4171   23.157   5.7362   16.703   7.8012   43.905   6.5325 -27.20207 10.17511 
1 1 1   20   14   37 o   15.506   4.7580   1.0985   2.8503   2.8709   3.6835  -1.5463   4.4996   16.950   6.8992   14.062   6.5541 2.888035 9.516083 
1 1 1   20   14   38 o   18.506   5.2541   3.9330   2.9309   3.9446   3.7666   3.9152   4.6664   18.311   7.1358   18.700   7.7139 -0.3893871 10.50825 
1 1 1   20   15    0 o   14.826   4.8004   3.2556   2.1809   3.2556   2.1809   3.2556   2.1809   14.826   6.7888   14.826   6.7888 -0.000000 0.000000 
1 1 1   20   15    1 o   58.281   2.8211   34.396   3.2853   33.833   4.5361   35.016   4.7645   57.793   3.9245   58.769   4.0536 -0.9764748 5.642105 
1 1 1   20   15    2 o   33.541   3.6930   11.883   2.3504   14.847   3.3117   8.8739   3.3364   38.230   4.3313   28.852   5.9828 9.378452 7.386048 
1 1 1   20   15    3 o   45.327   2.5994   20.765   2.3521   20.514   3.2219   21.051   3.4418   45.048   3.5761   45.607   3.7734 -0.5586243 5.198731 
1 1 1   20   15    4 o   40.538   2.6619   16.677   2.1462   14.607   3.0218   18.785   3.0488   37.963   3.9799   43.112   3.5359 -5.148731 5.323769 
1 1 1   20   15    5 o   85.260   2.5409   72.495   4.2513   68.603   5.4451   78.572   6.8041   82.442   3.3024   88.078   3.8625 -5.636490 5.081809 
1 1 1   20   15    6 o  122.440   2.6774  152.033   6.3879  152.948   8.1786  150.602   10.229  123.086   3.3223  121.794   4.1995 1.291504 5.354769 
1 1 1   20   15    7 o   51.299   2.9257   27.564   2.8811   30.605   3.7293   23.062   4.5376   55.046   3.3874   47.552   4.7712 7.493725 5.851406 
1 1 1   20   15    8 o   26.377   3.9004   7.4023   2.0273   9.1303   2.8263   5.5712   2.9094   29.921   4.7230   22.832   6.2086 7.089146 7.800866 
1 1 1   20   15    9 o   21.120   4.4245   4.8038   2.0169   3.5687   3.3041   5.5375   2.5464   19.477   6.8356   22.764   5.6196 -3.286936 8.849012 
1 1 1   20   15   10 o   17.668   4.4268   2.7371   1.9201   3.5500   3.1107   2.2367   2.4405   19.235   6.6437   16.102   5.8520 3.133858 8.853535 
1 1 1   20   15   11 o   77.766   2.4087   61.098   3.7404   60.263   5.1327   62.045   5.4622   77.220   3.3234   78.311   3.4875 -1.091843 4.817453 
1 1 1   20   15   12 o   41.902   2.8388   17.770   2.3709   17.002   3.1983   18.707   3.5325   40.919   3.9081   42.885   4.1185 -1.966125 5.677644 
1 1 1   20   15   13 o   22.566   3.9932   4.5715   1.9972   9.8903   3.2193   1.2436   2.5465   30.523   5.4719   14.608   5.8175 15.91457 7.986493 
1 1 1   20   15   14 o   47.020   3.0414   22.357   2.6970   21.887   3.2908   23.318   4.7070   46.438   3.5432   47.602   4.9442 -1.163403 6.082704 
1 1 1   20   15   15 o   58.045   3.2360   33.371   3.3035   32.117   3.8170   37.116   6.5944   56.275   3.3914   59.815   5.5123 -3.540161 6.472049 
1 1 1   20   15   16 o   86.259   3.1597   75.564   4.7498   74.797   5.4964   77.825   9.4389   85.926   3.1983   86.592   5.4502 -0.6654892 6.319351 
1 1 1   20   15   17 o   56.753   2.5761   33.048   2.8342   33.875   3.6184   31.735   4.5591   57.813   3.1294   55.694   4.0930 2.119038 5.152270 
1 1 1   20   15   18 o   39.139   4.1278   13.879   2.7306   12.223   3.0531   20.498   6.1035   34.486   4.4266   43.793   6.9686 -9.306728 8.255689 
1 1 1   20   15   19 o   39.040   4.7874   16.168   2.9984   15.904   3.3868   17.128   6.4481   39.348   4.3036   38.731   8.5531 0.6173019 9.574818 
1 1 1   20   15   20 o   37.489   4.4797   14.306   2.5067   13.807   2.7554   16.704   6.0376   36.733   3.7506   38.246   8.1366 -1.512642 8.959408 
1 1 1   20   15   21 o   28.155   5.2167   8.7062   2.5843   8.6246   2.9023   9.0188   5.6784   28.291   5.3248   28.020   8.9723 0.2711124 10.43343 
1 1 1   20   15   22 o   13.780   4.1811  -0.1749   1.8405  -0.8093   2.1381   1.6400   3.6164   10.735   4.8104   16.824   6.8401 -6.089007 8.362266 
1 1 1   20   15   23 o   32.111   3.6037   9.6131   2.0707   8.2596   2.3783   13.854   4.2096   28.234   4.2118   35.988   5.8487 -7.753866 7.207360 
1 1 1   20   15   24 o   23.693   4.9290   6.2888   2.5577   4.4752   3.5551   8.2347   3.6826   20.535   7.1015   26.851   6.8374 -6.316206 9.858047 
1 1 1   20   15   25 o   49.735   3.3201   25.845   3.2938   23.773   4.4783   28.286   4.8615   47.569   4.7072   51.901   4.6834 -4.332260 6.640166 
1 1 1   20   15   26 o   20.724   4.9060   4.5095   2.5823   6.8699   3.5155   1.7434   3.8056   24.441   6.8938   17.006   6.9823 7.435024 9.812095 
1 1 1   20   15   27 o   40.127   4.2609   18.303   3.1242   11.013   4.3607   25.991   4.4783   30.602   7.2308   49.652   4.5096 -19.05057 8.521817 
1 1 1   20   15   28 o   21.524   5.7913   2.7312   3.0228   9.8421   6.5260   0.7888   3.4107   27.861   9.6229   15.187   6.4466 12.67374 11.58264 
1 1 1   20   15   29 o   13.035   4.0788  -0.6968   2.1638   0.8332   2.9913  -2.3763   3.1340   14.429   6.0765   11.641   5.4427 2.788218 8.157619 
1 1 1   20   15   30 o   32.092   4.8529   12.837   3.1899   18.442   4.3583   6.3711   4.6813   41.127   5.2985   23.057   8.1319 18.07010 9.705794 
1 1 1   20   15   31 o   29.306   5.6593   13.149   3.7796   15.301   4.0771   0.0004   10.079   37.227   5.4760   21.384   9.9058 15.84288 11.31865 
1 1 1   20   15   32 o   37.946   6.4146   21.289   4.8498   24.266   5.7090   13.572   9.1921   46.250   6.1719   29.642   11.247 16.60812 12.82928 
1 1 1   20   15   33 o   28.046   5.4140   9.9776   3.1339   11.334   4.5371   8.7398   4.3339   29.961   7.5656   26.131   7.7465 3.829714 10.82808 
1 1 1   20   15   34 o   21.583   5.2299   6.0681   2.8747   3.2520   4.9130   7.5342   3.5449   18.731   7.8327   24.435   6.9323 -5.703943 10.45989 
1 1 1   20   15   35 f   18.768   4.8617   3.6105   2.5064   6.2633   3.7174   1.3996   3.3937   22.241   7.2688   15.294   6.4582 6.946888 9.723342 
1 1 1   20   15   36 f   39.362   5.1003   19.326   3.7940   16.836   4.8225   23.371   6.1461   36.501   6.8584   42.223   7.5507 -5.722168 10.20057 
1 1 1   20   15   37 o   13.870   4.3925  -0.2466   2.6084   1.5633   3.2299  -3.6408   4.4231   14.979   6.3114   12.761   6.1107 2.217772 8.784907 
1 1 1   20   15   38 o   14.701   4.6492   0.4584   2.7615  -0.1629   3.6258   1.3167   4.2616   13.668   6.1875   15.734   6.9407 -2.066437 9.298306 
1 1 1   20   16    0 o   8.5881   4.0693  -0.7341   2.6625  -0.7341   2.6625  -0.7341   2.6625   8.5881   5.7548   8.5881   5.7548 -0.000000 0.000000 
1 1 1   20   16    1 o   12.092   3.6856  -0.3555   1.6670  -1.5088   2.4352   0.6613   2.2867   10.973   4.9996   13.212   5.4165 -2.239542 7.371145 
1 1 1   20   16    2 o   80.372   2.3277   65.199   3.7414   65.713   5.3316   64.700   5.2515   80.681   3.3041   80.063   3.2796 0.6187668 4.655423 
1 1 1   20   16    3 o   49.584   2.4640   24.863   2.4390   23.024   3.4333   26.738   3.4655   47.714   3.5978   51.454   3.3676 -3.740288 4.927919 
1 1 1   20   16    4 o   39.204   2.6996   15.598   2.1114   16.141   2.9190   15.002   3.0578   39.943   3.6541   38.466   3.9747 1.476593 5.399112 
1 1 1   20   16    5 o   19.055   4.1437   3.8394   1.8158   5.0003   2.3024   1.9296   2.9532   21.665   5.3406   16.445   6.3370 5.220051 8.287299 
1 1 1   20   16    6 o   88.818   2.5657   79.314   4.4449   77.580   5.6621   82.100   7.1754   87.668   3.2293   89.967   3.9878 -2.298363 5.131367 
1 1 1   20   16    7 o   66.337   2.3235   44.415   3.0804   42.082   4.3034   46.865   4.4112   64.543   3.3337   68.132   3.2373 -3.588745 4.646900 
1 1 1   20   16    8 o   48.040   2.6390   23.283   2.5304   21.721   3.4513   25.099   3.7208   46.306   3.7267   49.775   3.7377 -3.468437 5.278081 
1 1 1   20   16    9 o   66.369   2.8430   44.836   3.6838   44.237   5.8609   45.227   4.7362   65.888   4.4476   66.849   3.5425 -0.9616699 5.685973 
1 1 1   20   16   10 o   49.236   2.9102   24.107   2.8247   27.908   4.4815   21.602   3.6384   52.351   4.2802   46.121   3.9444 6.230419 5.820499 
1 1 1   20   16   11 o   37.066   2.9890   13.976   2.2069   12.336   3.0550   15.767   3.1916   34.767   4.3935   39.365   4.0538 -4.598145 5.977958 
1 1 1   20   16   12 o   18.589   4.2433   3.5209   1.8050   3.0561   2.5612   3.9796   2.5443   17.699   6.0334   19.478   5.9684 -1.779682 8.486670 
1 1 1   20   16   13 o   67.522   3.0820   46.360   4.1494   42.401   5.6255   51.084   6.1452   64.376   4.3692   70.668   4.3479 -6.292252 6.163963 
1 1 1   20   16   14 o   80.210   2.7408   65.631   4.1897   65.865   5.2001   65.198   7.0732   80.640   3.2243   79.780   4.4329 0.8600540 5.481499 
1 1 1   20   16   15 o   42.516   3.1923   17.714   2.5161   16.428   2.9910   20.828   4.6538   40.172   3.7227   44.861   5.1869 -4.688881 6.384572 
1 1 1   20   16   16 o   26.734   3.7692   7.6523   1.9411   7.4594   2.6616   7.8714   2.8372   26.397   5.2273   27.071   5.4317 -0.6732864 7.538404 
1 1 1   20   16   17 o   36.167   3.3217   13.449   2.3934   11.889   3.2967   15.188   3.4803   33.917   4.8599   38.418   4.5296 -4.500217 6.643490 
1 1 1   20   16   18 o   40.135   3.3097   17.260   2.5468   21.039   3.4431   12.694   3.7844   45.389   3.7928   34.880   5.4249 10.50986 6.619308 
1 1 1   20   16   19 o   64.009   2.8575   38.557   3.2797   34.626   3.7880   50.324   6.5543   58.339   3.2466   69.679   4.7032 -11.34015 5.714960 
1 1 1   20   16   20 o   61.251   3.6088   39.476   4.3470   41.131   5.7346   37.239   6.6648   63.039   4.5484   59.463   5.6041 3.575970 7.217621 
1 1 1   20   16   21 o   19.003   4.4378   3.7706   1.9521   3.8072   2.6182   3.7247   2.9294   18.971   6.0942   19.034   6.4525 -0.6304550E-01 8.875518 
1 1 1   20   16   22 f   35.658   3.3259   13.115   2.3293   12.438   2.9917   14.156   3.7116   34.624   4.3203   36.692   5.0577 -2.068459 6.651722 
1 1 1   20   16   23 o   21.661   4.4280   5.3719   2.0177   5.9848   2.4817   4.1767   3.4653   23.306   5.4215   20.016   7.0026 3.290068 8.856035 
1 1 1   20   16   24 o   22.041   4.4227   5.2915   2.4272   0.5008   3.6397   9.1280   3.2572   15.416   6.6049   28.666   5.8834 -13.25079 8.845304 
1 1 1   20   16   25 o   20.493   4.5558   3.7164   2.4643   8.2895   3.5839  -0.3848   3.3940   26.928   6.6786   14.057   6.1983 12.87128 9.111688 
1 1 1   20   16   26 o   17.190   5.1948   1.4862   2.8968  -3.9841   6.8950   2.6588   3.1922   17.118   8.0199   17.262   6.6051 -0.1445675 10.38967 
1 1 1   20   16   27 o   16.209   4.5686   1.6210   2.2494   0.3609   2.9616   3.3390   3.4580   13.886   5.9542   18.531   6.9308 -4.644275 9.137146 
1 1 1   20   16   28 o   18.124   5.2846   2.4608   2.9384  -3.2495   6.9429   3.7067   3.2431   17.423   8.1286   18.825   6.7554 -1.402227 10.56925 
1 1 1   20   16   29 o   42.308   3.6368   19.203   3.0622   21.910   4.5753   17.007   4.1214   45.023   5.0811   39.593   5.2046 5.429810 7.273602 
1 1 1   20   16   30 o   17.673   5.0487   2.5640   2.7477   2.3746   3.6758   2.8039   4.1366   17.168   6.9292   18.178   7.3448 -1.009418 10.09750 
1 1 1   20   16   31 o   18.929   5.9892   1.5370   3.0032   1.3299   3.1618   3.4476   9.6041   15.157   6.3073   22.702   10.183 -7.544751 11.97844 
1 1 1   20   16   32 o   28.675   5.1134   10.221   2.9024   9.6352   4.6310   10.600   3.7246   27.409   7.9717   29.941   6.4062 -2.531885 10.22679 
1 1 1   20   16   33 o   24.157   5.5279   7.4343   2.9514   8.2395   5.0250   7.0103   3.6467   24.711   8.4510   23.603   7.1281 1.107687 11.05574 
1 1 1   20   16   34 o   36.648   4.4221   15.620   3.1447   17.979   4.9507   14.024   4.0716   38.981   6.3501   34.315   6.1561 4.666779 8.844284 
1 1 1   20   16   35 o   18.562   4.7160   3.3122   2.4914   6.9929   3.6485   0.0965   3.4103   23.260   7.1513   13.863   6.1500 9.396967 9.432036 
1 1 1   20   16   36 f   26.301   5.3090   9.3959   2.9305   9.2707   4.0882   9.5281   4.2030   26.173   7.4509   26.429   7.5647 -0.2556076 10.61796 
1 1 1   20   16   37 o   20.737   5.4739   5.7676   3.0651   6.2906   3.9601   4.9862   4.8406   21.586   7.4922   19.888   7.9827 1.697250 10.94788 
1 1 1   20   17    0 o   63.270   4.0621   41.594   7.1565   41.594   7.1565   41.594   7.1565   63.270   5.7446   63.270   5.7446 -0.000000 0.000000 
1 1 1   20   17    1 o   67.384   2.5874   46.242   3.4148   44.481   5.3466   47.455   4.4380   66.206   4.0379   68.562   3.2365 -2.356400 5.174860 
1 1 1   20   17    2 o   76.965   2.2769   59.796   3.5048   60.042   4.9592   59.552   4.9538   77.124   3.2151   76.806   3.2249 0.3178253 4.553737 
1 1 1   20   17    3 o   41.732   2.7071   17.567   2.2409   20.927   3.2865   14.647   3.0634   45.475   3.6136   37.989   4.0319 7.485485 5.414281 
1 1 1   20   17    4 o   82.818   2.6276   70.354   4.2191   73.443   5.4159   65.585   6.7288   85.302   3.1746   80.334   4.1880 4.967316 5.255228 
1 1 1   20   17    5 o   47.491   3.0177   23.195   2.7420   23.874   3.4427   22.017   4.5343   48.576   3.5437   46.405   4.8856 2.170284 6.035450 
1 1 1   20   17    6 o   70.581   2.3334   50.328   3.2936   49.439   4.6315   51.237   4.6847   69.948   3.3107   71.214   3.2892 -1.265511 4.666830 
1 1 1   20   17    7 f   27.289   3.3665   7.7962   1.7798   8.9224   2.4949   6.6291   2.5398   29.615   4.2122   24.963   5.2527 4.651978 6.732998 
1 1 1   20   17    8 o   68.175   2.3597   46.935   3.2131   45.786   4.4101   48.234   4.6909   67.301   3.2764   69.049   3.3968 -1.747803 4.719442 
1 1 1   20   17    9 o   87.064   2.4047   76.853   4.1783   78.927   5.7746   74.573   6.0533   88.339   3.2684   85.788   3.5280 2.550941 4.809328 
1 1 1   20   17   10 o   70.777   2.7148   50.708   3.7943   52.342   5.8888   49.548   4.9616   71.663   4.1087   69.891   3.5495 1.771645 5.429586 
1 1 1   20   17   11 o   39.796   3.4448   16.822   2.5926   18.241   3.2715   14.426   4.2507   42.332   3.8641   37.261   5.7041 5.071209 6.889662 
1 1 1   20   17   12 o   17.802   4.5555   1.7000   2.3409  -1.3287   3.1327   5.5294   3.5225   12.863   5.7909   22.741   7.0338 -9.878401 9.110909 
1 1 1   20   17   13 o   27.041   4.3184   8.1825   2.0386   8.6044   2.3353   6.8317   4.1786   29.039   4.0210   25.043   7.6438 3.995787 8.636866 
1 1 1   20   17   14 o   42.995   2.7334   18.449   2.3215   16.338   3.0086   21.556   3.6497   40.044   3.7566   45.946   3.9717 -5.901852 5.466883 
1 1 1   20   17   15 o   20.375   4.1854   4.4075   1.8677   5.8635   2.6432   2.9557   2.6394   23.237   5.7186   17.514   6.1130 5.723381 8.370836 
1 1 1   20   17   16 o   50.257   2.9302   25.839   2.9422   24.236   4.0875   27.562   4.2383   48.624   4.2031   51.890   4.0840 -3.265236 5.860499 
1 1 1   20   17   17 o   11.812   3.4633  -0.7186   1.6208   1.8816   2.0627  -4.9140   2.6202   14.703   5.3765   8.9207   4.3670 5.782435 6.926577 
1 1 1   20   17   18 o   21.733   4.0729   4.8528   1.6962   4.2908   2.0368   6.1250   3.0642   19.912   5.0936   23.554   6.3568 -3.641676 8.145747 
1 1 1   20   17   19 o   57.497   3.0980   31.518   3.2495   28.161   3.7951   40.743   6.2904   52.489   3.6151   62.504   5.0320 -10.01489 6.195982 
1 1 1   20   17   20 o   47.491   4.1066   23.633   3.8569   22.104   5.0307   25.813   6.0071   45.793   5.4929   49.190   6.1061 -3.396893 8.213138 
1 1 1   20   17   21 o   49.079   2.7943   25.151   2.7053   28.031   3.6949   21.824   3.9719   52.295   3.5328   45.862   4.3302 6.432392 5.588504 
1 1 1   20   17   22 o   48.922   2.7981   24.419   2.7197   21.377   3.6222   28.350   4.1177   45.464   3.9836   52.380   3.9305 -6.916397 5.596287 
1 1 1   20   17   23 o   12.554   3.7852   0.0592   1.6688  -0.6231   2.1786   1.0279   2.5959   11.001   4.8945   14.108   5.7752 -3.106990 7.570310 
1 1 1   20   17   24 o   21.080   4.8943   4.8067   2.3675   5.6786   3.6276   4.1598   3.1247   22.445   7.1698   19.716   6.6642 2.729300 9.788624 
1 1 1   20   17   25 o   11.673   3.8036  -1.8234   2.0086  -1.0508   3.1924  -2.3297   2.5843   12.943   5.8354   10.403   4.8804 2.539758 7.607224 
1 1 1   20   17   26 o   17.826   4.7388   2.9347   2.2740   3.6169   3.5055   2.4391   2.9880   18.977   7.0017   16.675   6.3874 2.301453 9.477534 
1 1 1   20   17   27 o   27.907   4.6622   8.8205   2.5986   12.095   3.9131   6.2375   3.4757   32.670   6.2130   23.143   6.9529 9.526554 9.324426 
1 1 1   20   17   28 o   35.528   5.7278   12.951   3.3375   21.140   7.6302   11.014   3.7114   40.044   9.6309   31.012   6.2029 9.031740 11.45557 
1 1 1   20   17   29 f   25.616   5.5687   7.9419   3.0305   7.3120   3.7730   9.0871   5.0874   24.582   7.2103   26.650   8.4884 -2.068922 11.13737 
1 1 1   20   17   30 o   26.210   6.9768   6.7472   3.7334   5.2805   4.0271   15.720   9.9603   21.235   7.5369   31.184   11.743 -9.949018 13.95351 
1 1 1   20   17   31 o   26.197   6.7640   8.9672   4.1111   9.1060   4.4955   8.2585   10.161   26.809   7.8726   25.585   11.001 1.223885 13.52794 
1 1 1   20   17   32 o   48.048   3.9652   25.109   3.6807   29.614   6.2179   22.679   4.5668   50.726   6.1289   45.370   5.0328 5.356152 7.930465 
1 1 1   20   17   33 o   65.502   3.9957   49.556   5.0547   47.036   8.0782   51.177   6.4800   62.906   6.4208   68.098   4.7578 -5.192528 7.991471 
1 1 1   20   17   34 o   19.679   4.5034   2.6939   2.5101   9.5417   3.9213  -2.0598   3.2671   27.481   7.0897   11.878   5.5549 15.60384 9.006708 
1 1 1   20   17   35 o   36.238   4.2967   15.514   3.0025   19.549   4.5696   12.449   3.9829   40.932   5.5820   31.544   6.5336 9.388056 8.593354 
1 1 1   20   17   36 o   34.147   4.8365   14.941   3.2207   11.644   4.6448   17.994   4.4697   29.129   7.8106   39.165   5.7062 -10.03579 9.673022 
1 1 1   20   17   37 f   15.691   4.6595   1.6662   2.6470  -1.1474   3.9805   3.8970   3.5444   13.429   6.2223   17.953   6.9373 -4.523988 9.318967 
1 1 1   20   18    0 o   13.389   5.5779   2.2648   3.5284   2.2648   3.5284   2.2648   3.5284   13.389   7.8883   13.389   7.8883 -0.000000 0.000000 
1 1 1   20   18    1 o   45.610   3.0183   22.273   2.6058   16.367   4.0208   26.550   3.4215   39.969   5.0298   51.251   3.3380 -11.28205 6.036689 
1 1 1   20   18    2 o   44.852   2.7114   20.560   2.4113   17.850   3.4581   23.124   3.3639   41.904   4.1263   47.800   3.5187 -5.896355 5.422883 
1 1 1   20   18    3 o   44.488   2.6333   19.971   2.3368   18.833   3.1675   21.330   3.4615   43.111   3.6737   45.864   3.7736 -2.752735 5.266508 
1 1 1   20   18    4 o   62.194   2.7539   40.072   3.3009   42.736   4.2313   35.929   5.2761   65.029   3.2534   59.358   4.4443 5.671680 5.507892 
1 1 1   20   18    5 o   19.808   4.1418   4.2181   1.9081   5.9724   2.4483   1.5041   3.0453   23.651   5.3070   15.964   6.3604 7.686967 8.283667 
1 1 1   20   18    6 o   19.472   4.0704   3.9812   1.6937   3.7337   2.3221   4.2626   2.4757   18.884   5.6851   20.060   5.8267 -1.175951 8.140721 
1 1 1   20   18    7 o   48.263   2.5382   23.635   2.4470   25.118   3.4762   22.179   3.4450   49.782   3.4914   46.744   3.6850 3.038723 5.076349 
1 1 1   20   18    8 o   98.072   2.3450   97.484   4.5953   99.489   6.4043   95.358   6.5975   99.144   3.2298   97.000   3.4008 2.143501 4.690087 
1 1 1   20   18    9 o   14.366   4.1598   1.0888   1.7198   1.5118   1.9515  -0.3819   3.6386   13.848   5.2011   14.885   6.4934 -1.037524 8.319588 
1 1 1   20   18   10 o   51.305   3.5490   27.032   3.6336   28.735   5.3612   25.585   4.9417   52.775   5.0794   49.835   4.9581 2.939743 7.098054 
1 1 1   20   18   11 o   43.978   3.6132   19.882   3.1682   18.876   4.2809   21.100   4.7109   42.782   5.0032   45.173   5.2142 -2.391384 7.226385 
1 1 1   20   18   12 o   39.131   3.2548   15.169   2.4844   13.320   3.1213   18.364   4.1040   36.057   4.3283   42.205   4.8620 -6.147816 6.509509 
1 1 1   20   18   13 o   39.470   2.8701   15.738   2.2391   14.722   2.9152   17.200   3.4968   37.982   3.8376   40.958   4.2687 -2.976208 5.740141 
1 1 1   20   18   14 o   46.000   2.8994   21.657   2.6660   22.627   3.8042   20.721   3.7374   47.026   4.0448   44.973   4.1551 2.053185 5.798728 
1 1 1   20   18   15 o   23.060   4.0862   5.7804   1.8741   5.8024   2.5103   5.7527   2.8168   23.150   5.4967   22.971   6.0478 0.1788979 8.172464 
1 1 1   20   18   16 o   24.914   4.0060   6.6156   1.9569   5.1303   2.6105   8.5211   2.9568   21.700   5.8722   28.128   5.4506 -6.427752 8.011957 
1 1 1   20   18   17 o   57.043   2.6005   32.686   2.9342   29.445   3.8193   37.355   4.5838   53.695   3.5565   60.391   3.7951 -6.696194 5.201093 
1 1 1   20   18   18 o   27.248   4.8152   7.6411   2.2560   7.1508   2.5398   9.4746   4.9115   25.776   5.1082   28.719   8.1639 -2.942453 9.630338 
1 1 1   20   18   19 o   48.995   3.4534   24.533   2.9934   23.952   3.4844   26.169   5.8483   48.375   3.6014   49.616   5.8936 -1.240589 6.906895 
1 1 1   20   18   20 f   57.304   3.1455   34.321   3.5690   32.704   5.3593   35.609   4.7841   55.909   4.7929   58.700   4.0750 -2.791409 6.291097 
1 1 1   20   18   21 o   19.069   4.8021   3.4641   2.0318   3.3111   2.3052   3.9968   4.3012   17.684   5.7221   20.454   7.7134 -2.770416 9.604107 
1 1 1   20   18   22 o   34.914   3.1831   12.892   2.1502   13.379   2.7519   12.128   3.4452   35.984   3.8237   33.844   5.0899 2.140598 6.366136 
1 1 1   20   18   23 o   34.967   3.1784   13.318   2.0683   14.534   2.5802   11.132   3.4595   37.618   3.4295   32.317   5.3524 5.300865 6.356884 
1 1 1   20   18   24 o   25.394   5.0258   7.1551   2.5625   9.0903   4.3465   6.1242   3.1724   27.663   7.6182   23.126   6.5571 4.536440 10.05151 
1 1 1   20   18   25 o   19.959   4.7757   3.0988   2.3988   7.9230   4.0486   0.4890   2.9778   25.852   7.4325   14.066   5.9988 11.78610 9.551308 
1 1 1   20   18   26 o   53.693   3.2988   31.083   3.4473   27.598   5.3259   33.597   4.5225   50.647   5.2578   56.739   3.9854 -6.091576 6.597556 
1 1 1   20   18   27 o   20.694   4.0504   3.8755   2.4325  -3.3953   3.6445   9.7168   3.2666   12.034   5.6860   29.354   5.7698 -17.31945 8.100710 
1 1 1   20   18   28 f   19.492   5.5795   3.4871   3.3063  -2.3370   7.5284   4.8790   3.6803   18.301   8.5098   20.683   7.2184 -2.381201 11.15891 
1 1 1   20   18   29 o   48.431   3.7928   25.860   3.6574   26.601   5.0013   25.009   5.3622   49.421   5.0598   47.441   5.6514 1.980263 7.585533 
1 1 1   20   18   30 o   39.956   6.3485   17.783   4.0765   15.798   4.4992   26.886   9.6337   37.433   6.0096   42.478   11.185 -5.044712 12.69708 
1 1 1   20   18   31 o   34.090   4.9242   14.861   3.0748   11.385   5.3439   16.582   3.7594   29.168   8.5892   39.011   4.8184 -9.842672 9.848412 
1 1 1   20   18   32 o   15.868   4.7766   0.7276   2.3970   4.1354   4.6300  -0.5202   2.8016   19.504   7.8160   12.231   5.4931 7.273002 9.553221 
1 1 1   20   18   33 o   18.389   4.5093   2.2499   2.4067   7.8953   3.7394  -1.7419   3.1444   24.905   7.1375   11.874   5.5129 13.03091 9.018658 
1 1 1   20   18   34 o   22.877   5.1389   6.0680   2.7212   10.828   4.4804   3.2860   3.4253   28.330   7.7050   17.424   6.8018 10.90588 10.27773 
1 1 1   20   18   35 o   24.343   5.2350   8.0560   2.7726   7.5975   4.3685   8.3653   3.5879   23.328   7.8796   25.358   6.8942 -2.030100 10.46992 
1 1 1   20   18   36 f   22.175   5.2920   6.6560   2.7725   6.0454   3.7116   7.4267   4.1700   21.266   7.2631   23.084   7.6986 -1.817423 10.58398 
1 1 1   20   19    0 o   17.319   5.4999   4.4585   2.8591   4.4585   2.8591   4.4585   2.8591   17.319   7.7780   17.319   7.7780 -0.000000 0.000000 
1 1 1   20   19    1 o   66.700   2.6867   45.381   3.5260   44.122   5.4577   46.283   4.6195   65.803   4.1470   67.598   3.4169 -1.794762 5.373356 
1 1 1   20   19    2 o   42.763   2.8722   18.985   2.4028   22.576   3.3197   15.033   3.4821   47.190   3.5174   38.335   4.5417 8.855309 5.744461 
1 1 1   20   19    3 o   26.579   4.4226   7.5849   2.2281   7.4739   2.7528   7.7958   3.7939   26.461   5.3887   26.697   7.0141 -0.2359715 8.845099 
1 1 1   20   19    4 o   64.658   2.7843   43.058   3.4578   44.485   4.3679   40.662   5.6594   66.281   3.2950   63.035   4.4891 3.246395 5.568569 
1 1 1   20   19    5 o   57.944   2.4707   34.049   2.8617   32.552   4.0100   35.604   4.0853   56.635   3.5402   59.253   3.4473 -2.617775 4.941384 
1 1 1   20   19    6 o   26.726   3.6807   7.5974   1.8942   7.0676   2.6305   8.1679   2.7298   25.712   5.2965   27.739   5.1124 -2.026489 7.361335 
1 1 1   20   19    7 o   29.660   4.0102   10.083   2.1741   11.822   2.7164   6.9828   3.6262   34.053   3.9885   25.266   6.9584 8.787008 8.020471 
1 1 1   20   19    8 o   42.322   3.0674   18.274   2.5117   18.115   3.1695   18.544   4.1182   42.195   3.7558   42.449   4.8508 -0.2538147 6.134867 
1 1 1   20   19    9 o   19.497   4.3074   3.8591   1.7562   3.7029   2.0974   4.2255   3.2122   18.664   5.3443   20.330   6.7568 -1.666142 8.614885 
1 1 1   20   19   10 o   47.285   3.4356   23.168   3.2295   24.501   4.4224   21.644   4.7271   48.844   4.5271   45.725   5.1690 3.118469 6.871183 
1 1 1   20   19   11 o   81.457   2.7252   68.185   4.3801   64.503   6.6569   70.996   5.8166   79.353   4.1945   83.561   3.4804 -4.207993 5.450423 
1 1 1   20   19   12 o   62.576   2.7310   40.091   3.3889   39.097   5.0981   40.879   4.5362   61.787   4.1255   63.364   3.5795 -1.577042 5.461929 
1 1 1   20   19   13 o   87.665   2.6092   77.136   4.5368   88.254   6.9835   69.019   5.9676   93.017   3.7539   82.313   3.6249 10.70422 5.218418 
1 1 1   20   19   14 o   55.244   2.7656   31.304   3.0458   28.995   4.3591   33.506   4.2575   53.187   4.0978   57.300   3.7151 -4.112484 5.531226 
1 1 1   20   19   15 o   46.384   2.6224   21.377   2.3970   18.311   3.0881   26.023   3.8016   42.335   3.6473   50.432   3.7690 -8.096806 5.244806 
1 1 1   20   19   16 o   23.481   3.3928   6.4418   2.0120   12.303   2.6298  -1.8309   3.1244   34.655   3.7943   12.307   5.6257 22.34830 6.785680 
1 1 1   20   19   17 o   43.017   4.4697   22.234   3.0379   24.609   3.5472   15.699   5.8846   49.062   3.6150   36.972   8.1759 12.08927 8.939487 
1 1 1   20   19   18 o   19.244   4.6170   1.1447   1.9095  -0.4866   2.1062   8.6742   4.5250   11.026   4.8697   27.462   7.8455 -16.43596 9.233977 
1 1 1   20   19   19 o   29.606   3.7616   9.3302   2.1276   9.0536   2.7242   9.7627   3.4067   29.453   4.6247   29.760   5.9338 -0.3071041 7.523205 
1 1 1   20   19   20 o   33.470   3.7336   11.987   2.4319   13.640   3.5255   10.486   3.3590   36.007   4.8956   30.933   5.6385 5.074245 7.467270 
1 1 1   20   19   21 o   16.991   4.5151   2.6806   2.0245   3.4234   2.3198   0.3072   4.1466   17.889   5.7354   16.092   6.9749 1.797680 9.030114 
1 1 1   20   19   22 o   30.255   4.3321   9.8546   2.2141   9.6224   2.5296   10.615   4.5787   30.421   4.1576   30.089   7.6016 0.3320656 8.664262 
1 1 1   20   19   23 o   57.631   2.3086   32.661   2.5777   28.664   3.1993   40.057   4.3517   52.928   3.0223   62.333   3.4907 -9.404682 4.617280 
1 1 1   20   19   24 o   16.246   4.5181   2.0810   2.1627   1.2628   3.3464   2.6679   2.8341   15.639   6.4970   16.853   6.2801 -1.214760 9.036124 
1 1 1   20   19   25 o   30.006   4.7356   10.140   2.7045   11.681   4.4355   9.2284   3.4122   31.527   7.1909   28.485   6.1639 3.042686 9.471177 
1 1 1   20   19   26 o   11.940   3.8664  -1.6427   2.1275  -5.4538   3.8479   0.0355   2.5533   11.294   5.4713   12.586   5.4645 -1.291997 7.732799 
1 1 1   20   19   27 o   38.055   4.7021   16.482   3.4879   14.927   4.6179   18.546   5.3221   35.770   6.7026   40.340   6.5966 -4.569508 9.404284 
1 1 1   20   19   28 o   24.811   5.7834   8.4077   3.6069   1.2131   7.9186   10.291   4.0517   20.414   9.1978   29.209   7.0137 -8.794897 11.56686 
1 1 1   20   19   29 o   19.535   5.3716   3.6499   3.0336   2.1531   4.0510   5.5610   4.5774   17.301   7.1656   21.770   8.0044 -4.468418 10.74318 
1 1 1   20   19   30 o   25.680   5.4519   8.4817   3.0972   6.6589   4.6498   9.9355   4.1525   23.051   8.1070   28.308   7.2916 -5.257082 10.90374 
1 1 1   20   19   31 o   45.001   3.9650   21.492   3.3608   27.672   6.0889   18.785   4.0304   48.705   6.2507   41.297   4.8798 7.408447 7.929949 
1 1 1   20   19   32 o   35.763   4.4672   15.736   3.0042   12.079   4.5404   18.584   4.0067   30.589   7.4749   40.937   4.8938 -10.34820 8.934338 
1 1 1   20   19   33 o   12.945   4.0277  -0.5337   2.0659   1.7795   3.1728  -2.2362   2.7219   15.363   6.3508   10.527   4.9553 4.835452 8.055318 
1 1 1   20   19   34 o   16.855   4.7145   3.0068   2.3743   1.9921   3.8038   3.6544   3.0389   16.072   6.8143   17.639   6.5170 -1.566900 9.429012 
1 1 1   20   19   35 o   32.192   4.5212   12.819   2.8052   12.387   4.3734   13.121   3.6565   30.726   7.2293   33.659   5.4318 -2.932642 9.042470 
1 1 1   20   19   36 o   15.015   4.4724   1.7815   2.2943   2.1970   3.2689   1.3782   3.2208   15.519   6.4328   14.511   6.2152 1.007571 8.944820 
1 1 1   20   20    0 o   34.771   3.2006   12.839   3.0627   12.839   3.0627   12.839   3.0627   34.771   4.5263   34.771   4.5263 -0.000000 0.000000 
1 1 1   20   20    1 o   30.615   3.6876   9.8489   2.2020   9.1093   3.1488   10.557   3.0805   29.189   5.5933   32.041   4.8071 -2.852152 7.375206 
1 1 1   20   20    2 o   44.541   3.3257   21.431   2.7799   24.492   3.5532   16.601   4.4633   49.096   3.6186   39.986   5.5810 9.109592 6.651497 
1 1 1   20   20    3 o   13.966   3.9858   0.6853   1.8683   2.3077   2.2403  -3.0199   3.3855   15.852   5.6220   12.080   5.6514 3.772511 7.971511 
1 1 1   20   20    4 o   31.057   3.4752   10.209   2.0735   11.359   2.8174   8.8497   3.0627   33.337   4.2256   28.777   5.5183 4.559980 6.950325 
1 1 1   20   20    5 o   63.546   2.8163   40.890   3.5148   39.689   4.5306   42.704   5.5702   62.488   3.6251   64.603   4.3111 -2.114429 5.632697 
1 1 1   20   20    6 o   72.244   2.7316   53.431   3.8293   54.259   4.8834   52.110   6.1707   73.144   3.3382   71.344   4.3246 1.799988 5.463146 
1 1 1   20   20    7 o   52.957   2.9538   29.499   2.9891   31.990   3.8146   25.537   4.8113   56.137   3.3976   49.778   4.8327 6.358429 5.907529 
1 1 1   20   20    8 o   26.021   4.2211   7.1121   2.0735   6.5034   2.5598   8.2737   3.5361   24.578   5.3563   27.464   6.5255 -2.886011 8.442241 
1 1 1   20   20    9 f   60.825   2.4881   37.324   3.0129   33.059   4.0665   42.515   4.4862   56.990   3.5677   64.660   3.4691 -7.669884 4.976232 
1 1 1   20   20   10 o   45.852   4.1990   23.782   3.2039   19.102   6.0079   25.642   3.7874   41.570   7.5006   50.134   3.7773 -8.563847 8.398020 
1 1 1   20   20   11 f   13.297   4.2141  -0.9785   2.1460  -0.8489   3.8738  -1.0359   2.5777   14.856   6.5770   11.738   5.2703 3.117600 8.428104 
1 1 1   20   20   12 o   45.453   4.0471   22.495   3.3087   19.530   5.9441   23.826   3.9828   42.696   6.9610   48.210   4.1306 -5.514606 8.094298 
1 1 1   20   20   13 o   30.012   3.5828   9.6685   2.0608   10.833   2.7900   8.2699   3.0570   32.440   4.3003   27.585   5.7319 4.854496 7.165688 
1 1 1   20   20   14 o   52.157   2.6139   27.668   2.6949   26.803   3.5280   28.881   4.1757   51.262   3.4412   53.053   3.9354 -1.790882 5.227733 
1 1 1   20   20   15 o   37.577   3.0113   14.407   2.2474   12.288   3.0279   17.007   3.3536   34.495   4.3889   40.658   4.1241 -6.162594 6.022505 
1 1 1   20   20   16 o   55.183   3.3113   31.094   3.3295   30.338   3.9473   32.960   6.1982   54.452   3.6246   55.914   5.5426 -1.462624 6.622546 
1 1 1   20   20   17 o   31.995   4.7793   11.746   2.5375   12.113   2.8756   10.456   5.3938   34.224   4.2011   29.766   8.5859 4.457905 9.558584 
1 1 1   20   20   18 o   34.291   3.3516   12.173   2.2808   11.265   3.0071   13.402   3.4998   32.855   4.5763   35.726   4.8980 -2.871471 6.703208 
1 1 1   20   20   19 o   14.787   3.9394   1.0273   1.6263  -0.3953   2.0114   3.7136   2.7639   10.831   4.7742   18.743   6.2676 -7.911951 7.878812 
1 1 1   20   20   20 o   40.686   2.8598   17.423   2.2554   18.360   2.9079   16.009   3.5732   42.282   3.4386   39.091   4.5704 3.191303 5.719521 
1 1 1   20   20   21 o   15.507   4.1772   2.0275   1.7749   2.1347   2.2984   1.8690   2.7939   15.356   5.6687   15.659   6.1368 -0.3035288 8.354321 
1 1 1   20   20   22 o   43.271   3.3809   19.652   2.4840   19.505   2.8462   20.124   5.0883   43.572   3.2661   42.970   5.9207 0.6018448 6.761849 
1 1 1   20   20   23 o   29.129   3.3949   7.9863   1.7872   6.4850   2.0815   12.198   3.4865   24.512   4.4061   33.745   5.1659 -9.232683 6.789726 
1 1 1   20   20   24 o   28.711   4.6401   9.3265   2.5918   11.048   3.9965   8.0767   3.4050   30.957   6.6464   26.465   6.4767 4.491743 9.280237 
1 1 1   20   20   25 o   25.832   4.8411   7.3452   2.5602   11.089   4.1235   4.9968   3.2660   30.745   6.8793   20.918   6.8132 9.826756 9.682175 
1 1 1   20   20   26 o   17.071   4.9444   1.9765   2.6676   1.2127   3.5167   3.0116   4.0938   15.667   6.5928   18.476   7.3703 -2.808171 9.888705 
1 1 1   20   20   27 o   32.715   4.7072   12.923   3.0419   18.282   4.2875   7.4921   4.3164   40.879   5.2441   24.552   7.8187 16.32702 9.414481 
1 1 1   20   20   28 o   20.328   5.4879   4.4922   3.0968   4.6257   4.1675   4.3275   4.6277   20.390   7.6121   20.267   7.9071 0.1232147 10.97574 
1 1 1   20   20   29 o   32.722   8.0089   14.886   5.9448   10.881   7.0436   24.804   11.084   27.632   9.9516   37.811   12.551 -10.17881 16.01781 
1 1 1   20   20   30 o   22.048   4.9868   6.2679   2.7248   2.6046   4.6013   8.2464   3.3815   18.035   7.5630   26.060   6.5019 -8.024952 9.973631 
1 1 1   20   20   31 o   20.740   5.0481   5.3753   2.5188   5.0070   4.0277   5.6118   3.2279   20.244   7.4980   21.236   6.7612 -0.9920635 10.09620 
1 1 1   20   20   32 o   34.904   4.3342   14.791   2.8557   11.029   4.2245   17.957   3.8753   29.465   7.2163   40.344   4.8029 -10.87959 8.668468 
1 1 1   20   20   33 o   20.316   4.7112   5.2281   2.2076   5.7512   3.2310   4.7701   3.0234   21.128   6.7682   19.503   6.5553 1.625488 9.422352 
1 1 1   20   20   34 o   18.070   4.7377   3.8823   2.2979   3.0910   3.5300   4.4642   3.0272   17.146   6.8427   18.995   6.5546 -1.849018 9.475479 
1 1 1   20   20   35 o   22.076   4.9655   6.5871   2.4771   6.0688   3.7794   6.9774   3.2799   21.110   7.3200   23.041   6.7112 -1.930412 9.930903 
1 1 1   20   21    0 o   10.886   4.5996   1.3987   2.4565   1.3987   2.4565   1.3987   2.4565   10.886   6.5049   10.886   6.5049 -0.000000 0.000000 
1 1 1   20   21    1 o   67.616   3.1715   45.564   3.8962   43.737   4.5906   50.269   7.3676   65.606   3.4986   69.626   5.2909 -4.019691 6.342983 
1 1 1   20   21    2 o   40.409   5.1695   19.375   3.5455   21.463   4.2042   14.235   6.5975   45.689   4.6008   35.129   9.2589 10.56076 10.33900 
1 1 1   20   21    3 o   28.235   5.0124   10.413   2.7298   12.126   3.0312   3.0601   6.2797   34.375   4.4090   22.095   9.0033 12.28007 10.02489 
1 1 1   20   21    4 o   27.396   3.9726   8.6754   2.0887   11.081   2.7052   5.1254   3.2866   32.909   4.1101   21.882   6.7995 11.02666 7.945181 
1 1 1   20   21    5 o   32.579   3.8528   11.724   2.2679   12.818   2.8175   9.7109   3.8222   35.414   3.9780   29.744   6.5993 5.669855 7.705512 
1 1 1   20   21    6 o   56.093   2.7786   31.760   3.0437   30.417   3.8699   33.938   4.9285   54.670   3.5393   57.516   4.2844 -2.845798 5.557243 
1 1 1   20   21    7 o   44.511   2.9524   20.360   2.6031   19.841   3.9330   20.765   3.4724   43.924   4.4772   45.098   3.8499 -1.174206 5.904772 
1 1 1   20   21    8 o   45.426   2.9495   21.046   2.6735   22.818   3.9405   19.535   3.6392   47.188   4.1753   43.664   4.1673 3.524334 5.899094 
1 1 1   20   21    9 o   59.786   3.7313   39.730   3.8293   31.763   7.2185   42.850   4.5173   54.674   6.6013   64.898   3.4803 -10.22372 7.462559 
1 1 1   20   21   10 o   10.980   3.4910  -1.6533   1.6161  -3.0117   2.0801   0.4155   2.5671   8.5691   4.1243   13.390   5.6336 -4.821176 6.981956 
1 1 1   20   21   11 o   26.539   4.4529   7.8622   2.3316   6.6972   3.4731   8.8180   3.1459   24.567   6.8272   28.511   5.7185 -3.944214 8.905782 
1 1 1   20   21   12 o   28.729   4.4372   9.1356   2.4768   8.4818   3.6222   9.7097   3.3944   27.604   6.6336   29.855   5.8948 -2.251005 8.874301 
1 1 1   20   21   13 o   71.090   2.4763   51.524   3.5143   50.589   4.8087   52.595   5.1487   70.434   3.4136   71.745   3.5882 -1.310493 4.952561 
1 1 1   20   21   14 o   42.728   2.9429   18.612   2.4962   17.311   3.2960   20.363   3.8228   41.037   4.0158   44.419   4.3031 -3.381584 5.885856 
1 1 1   20   21   15 o   31.643   3.3750   10.439   2.1045   10.438   2.7546   10.439   3.2616   31.755   4.3373   31.531   5.1721 0.2242737 6.749979 
1 1 1   20   21   16 o   81.572   3.3201   68.993   5.3940   61.344   7.3047   78.165   7.9989   76.582   4.7692   86.563   4.6203 -9.981415 6.640234 
1 1 1   20   21   17 o   13.004   3.9815  -0.0012   1.8902   0.1063   2.4921  -0.1468   2.9005   12.691   5.4523   13.318   5.8037 -0.6272736 7.963082 
1 1 1   20   21   18 f   49.631   2.8976   25.958   2.7395   27.009   3.4379   24.130   4.5341   51.328   3.3490   47.934   4.7295 3.394604 5.795154 
1 1 1   20   21   19 o   18.882   4.3988   3.8235   1.8924   4.0343   2.3536   3.4378   3.1830   19.182   5.7132   18.582   6.6901 0.5997715 8.797632 
1 1 1   20   21   20 f   13.434   3.7113   1.1480   1.5606   2.3616   1.8360  -2.0117   2.9626   15.223   5.1083   11.645   5.3851 3.578417 7.422560 
1 1 1   20   21   21 o   25.971   3.9251   7.7359   1.9584   8.7369   2.4902   6.1133   3.1704   28.865   4.3135   23.076   6.5590 5.788822 7.850269 
1 1 1   20   21   22 f   21.134   3.9958   4.3691   1.8319   1.9484   2.3273   8.3112   2.9699   14.984   5.6669   27.284   5.6348 -12.30018 7.991506 
1 1 1   20   21   23 o   12.886   4.0941   0.0139   1.4744   0.0656   1.5667  -0.3872   4.3610   10.125   4.3356   15.647   6.9462 -5.521581 8.188247 
1 1 1   20   21   24 o   21.019   4.9178   4.8326   2.3916   6.4231   3.7578   3.7498   3.1006   23.297   7.2769   18.740   6.6172 4.557146 9.835670 
1 1 1   20   21   25 f   41.037   4.3507   19.230   3.4225   21.664   4.6993   16.480   4.9943   44.611   5.2670   37.463   6.9264 7.148289 8.701478 
1 1 1   20   21   26 o   24.259   5.4923   7.2435   3.1949   4.2614   4.6598   9.8887   4.3888   20.277   7.9297   28.242   7.6012 -7.965065 10.98451 
1 1 1   20   21   27 o   52.290   3.9095   30.982   3.9591   35.739   5.3238   25.096   5.9219   57.661   4.6165   46.919   6.3108 10.74157 7.819075 
1 1 1   20   21   28 o   29.574   6.4662   10.355   3.7194   10.355   3.7194  ?   ?    29.574   6.4662  ?   ?       ?      ? 
1 1 1   20   21   29 o   23.284   6.5747   0.0000   0.0000  ?   ?    6.6034   3.1959  ?   ?    23.284   6.5747      ?      ? 
1 1 1   20   21   30 o   60.331   3.6759   39.511   4.2181   45.631   7.3496   36.505   5.1508   62.809   5.8507   57.853   4.4517 4.956841 7.351772 
1 1 1   20   21   31 o   21.805   4.7279   5.8494   2.2692   6.6644   3.2594   5.0828   3.1613   23.190   6.6695   20.421   6.7030 2.768541 9.455825 
1 1 1   20   21   32 o   26.068   5.6832   9.7856   3.2262   8.6512   6.0325   10.240   3.8181   23.853   9.0935   28.283   6.8192 -4.430834 11.36631 
1 1 1   20   21   33 o   16.770   4.7299   2.8329   2.5507  -2.1055   5.2743   4.3405   2.9142   14.759   6.9331   18.782   6.4358 -4.022365 9.459756 
1 1 1   20   21   34 o   16.187   4.7840   2.3014   2.6040  -0.3561   4.9454   3.3208   3.0630   15.320   7.0340   17.054   6.4861 -1.734227 9.567999 
1 1 1   20   22    0 o   10.025   4.6012   0.1503   3.0151   0.1503   3.0151   0.1503   3.0151   10.025   6.5071   10.025   6.5071 -0.000000 0.000000 
1 1 1   20   22    1 o   22.925   6.6900   5.7221   3.2562   5.7221   3.2562  ?   ?    22.925   6.6900  ?   ?       ?      ? 
1 1 1   20   22    2 o   88.944   4.1422   81.035   7.3685   81.035   7.3685  ?   ?    88.944   4.1422  ?   ?       ?      ? 
1 1 1   20   22    3 o   47.777   3.0005   23.460   2.7998   23.163   4.4477   23.655   3.6033   47.394   4.6923   48.161   3.7410 -0.7667427 6.000999 
1 1 1   20   22    4 o   31.980   4.0561   10.963   2.4272   10.559   4.0141   11.195   3.0474   30.997   6.6663   32.963   4.6226 -1.965994 8.112148 
1 1 1   20   22    5 o   35.288   3.2628   12.872   2.2946   11.883   3.2853   13.814   3.2063   33.907   4.8447   36.670   4.3719 -2.762844 6.525633 
1 1 1   20   22    6 f   23.548   4.1894   6.0892   1.9775   5.3414   2.9010   6.7382   2.7028   22.153   6.2669   24.943   5.5614 -2.789860 8.378718 
1 1 1   20   22    7 o   16.463   4.2647   2.1848   1.9717   3.7863   2.5978   0.0085   3.0283   19.008   6.0669   13.917   5.9954 5.090981 8.529469 
1 1 1   20   22    8 o   93.940   3.2802   88.785   5.4507   96.735   10.720   86.013   6.3300   96.001   5.5832   91.880   3.4447 4.121155 6.560400 
1 1 1   20   22    9 o   35.190   3.2177   12.940   2.2357   13.932   3.0146   11.728   3.3329   36.816   4.0942   33.564   4.9650 3.251690 6.435340 
1 1 1   20   22   10 o   24.309   3.9732   6.4845   1.8507   6.6469   2.3397   6.2131   3.0249   24.902   4.8716   23.716   6.2780 1.186296 7.946395 
1 1 1   20   22   11 o   29.851   3.7603   9.8152   2.0962   10.873   2.6864   8.1691   3.3517   32.507   4.1320   27.195   6.2837 5.311495 7.520549 
1 1 1   20   22   12 o   78.584   2.9138   63.563   4.4146   63.615   7.2704   63.532   5.5562   78.307   4.6422   78.862   3.5228 -0.5543518 5.827508 
1 1 1   20   22   13 o   75.218   2.4784   57.846   3.7276   56.247   5.2218   59.509   5.3230   74.150   3.5211   76.286   3.4889 -2.135460 4.956846 
1 1 1   20   22   14 o   35.393   3.1215   12.952   2.2015   12.325   2.9649   13.722   3.2869   34.478   4.2997   36.308   4.5263 -1.830853 6.243005 
1 1 1   20   22   15 o   25.857   4.7910   7.8113   2.3259   8.2315   2.6834   6.5419   4.6641   27.585   5.0522   24.128   8.1419 3.456591 9.582015 
1 1 1   20   22   16 o   94.483   3.0158   94.457   5.3199   97.755   6.5333   87.968   9.1646   97.675   3.3444   91.291   5.0194 6.383629 6.031560 
1 1 1   20   22   17 o   14.628   4.1274   1.3340   1.8256   0.7668   2.4685   2.0187   2.7123   13.487   5.5902   15.769   6.0738 -2.281640 8.254726 
1 1 1   20   22   18 o   36.438   3.4802   13.793   2.4951   12.846   3.2095   15.240   3.9668   35.009   4.5838   37.866   5.2380 -2.856812 6.960443 
1 1 1   20   22   19 o   76.806   2.3920   61.756   3.5897   67.650   4.7571   53.962   5.4706   81.406   2.9218   72.206   3.7881 9.200073 4.784053 
1 1 1   20   22   20 o   39.841   2.9665   16.280   2.2952   15.272   2.8820   18.026   3.7950   38.367   3.7558   41.315   4.5928 -2.947426 5.932913 
1 1 1   20   22   21 o   23.440   4.5599   6.2098   2.2368   7.9548   3.2971   4.7218   3.0446   26.361   6.3251   20.519   6.5698 5.842033 9.119730 
1 1 1   20   22   22 o   38.062   2.9974   15.016   2.2009   14.486   2.7515   15.956   3.6672   37.364   3.6820   38.759   4.7308 -1.394527 5.994843 
1 1 1   20   22   23 o   31.420   4.1985   9.5392   2.0421   8.6322   2.2436   13.919   4.9305   28.731   3.9045   34.108   7.4341 -5.377346 8.397045 
1 1 1   20   22   24 o   22.798   6.3549   5.8493   3.9038   6.7729   4.2339   0.6088   10.085   23.633   7.7573   21.963   10.068 1.669430 12.70972 
1 1 1   20   22   25 o   24.237   5.9850   7.6160   3.6156   4.0205   7.2499   8.8063   4.1714   21.781   9.3266   26.693   7.5032 -4.912527 11.97009 
1 1 1   20   22   26 o   17.971   5.1726   2.7500   2.9107  -4.3856   7.0041   4.2395   3.2001   16.567   7.8535   19.375   6.7340 -2.807640 10.34525 
1 1 1   20   22   27 o   18.855   7.6720   0.0000   0.0000  ?   ?    3.1803   4.5533  ?   ?    18.855   7.6720      ?      ? 
1 1 1   20   22   28 o   20.169   7.5513   0.0000   0.0000  ?   ?    4.7047   4.1070  ?   ?    20.169   7.5513      ?      ? 
1 1 1   20   22   29 o   60.252   4.4445   0.0000   0.0000  ?   ?    39.567   5.3558  ?   ?    60.252   4.4445      ?      ? 
1 1 1   20   22   30 o   26.197   5.5244   9.6483   3.1071   6.6680   6.4407   10.552   3.5472   22.673   9.1632   29.721   6.1732 -7.048283 11.04871 
1 1 1   20   22   31 o   13.142   4.4157  -2.5304   2.8086  -2.1321   5.3284  -2.6837   3.3050   14.891   6.9897   11.393   5.3978 3.498299 8.831367 
1 1 1   20   22   32 o   24.864   4.8774   8.1975   2.5806   6.3143   3.8070   9.7984   3.5101   21.744   7.3559   27.984   6.4068 -6.239847 9.754790 
1 1 1   20   22   33 o   17.992   4.5252   3.5186   2.3124   0.3737   3.3744   6.3033   3.1752   13.881   6.1428   22.103   6.6466 -8.222453 9.050493 
1 1 1   20   23    0 o   18.791   6.8476   5.6039   4.6093   5.6039   4.6093   5.6039   4.6093   18.791   9.6839   18.791   9.6839 -0.000000 0.000000 
1 1 1   20   23    1 o   27.875   5.0423   8.5751   2.6973   8.4264   3.2762   8.8880   4.7521   27.752   6.0695   27.998   8.0535 -0.2457294 10.08450 
1 1 1   20   23    2 o   27.089   4.7646   7.4539   2.5488   11.596   4.2679   5.1577   3.1778   32.368   6.8079   21.809   6.6677 10.55862 9.529171 
1 1 1   20   23    3 o   11.979   5.1880   0.0000   0.0000  ?   ?   -0.1468   2.2907  ?   ?    11.979   5.1880      ?      ? 
1 1 1   20   23    4 o   38.983   4.1642   16.758   2.8570   14.903   5.0857   17.613   3.4534   36.582   7.2078   41.384   4.1723 -4.802696 8.328320 
1 1 1   20   23    5 o   28.533   4.5117   9.7261   2.4991   5.9080   4.2487   11.746   3.0902   23.379   7.7708   33.688   4.5866 -10.30818 9.023451 
1 1 1   20   23    6 o   33.322   3.7815   12.056   2.3939   9.9154   3.5650   13.813   3.2305   30.076   6.1392   36.569   4.4170 -6.492718 7.563040 
1 1 1   20   23    7 o   79.834   3.7663   69.733   5.0278   61.007   10.094   72.611   5.7982   75.295   6.7033   84.373   3.4360 -9.078087 7.532635 
1 1 1   20   23    8 o   37.702   5.5970   12.935   3.0032   21.164   8.3818   11.723   3.2167   41.810   10.118   33.593   4.7877 8.216171 11.19394 
1 1 1   20   23    9 o   67.184   2.8804   46.648   3.7889   45.239   5.9454   47.611   4.9166   66.123   4.4957   68.246   3.6021 -2.122086 5.760776 
1 1 1   20   23   10 o   76.908   2.8207   60.317   4.2379   63.224   6.8251   58.494   5.4065   78.194   4.3642   75.622   3.5746 2.571220 5.641336 
1 1 1   20   23   11 o   15.488   4.1931   1.8214   1.8512   0.9355   2.6470   2.6695   2.5899   14.172   5.8218   16.804   6.0361 -2.631452 8.386187 
1 1 1   20   23   12 o   41.555   5.7856   20.272   3.4908   19.090   8.6001   20.506   3.8196   38.645   10.745   44.465   4.2950 -5.820793 11.57121 
1 1 1   20   23   13 o   21.538   6.0113   3.6677   2.9321   5.1927   7.7662   3.4142   3.1664   24.476   9.9993   18.601   6.6750 5.875206 12.02253 
1 1 1   20   23   14 o   17.454   4.6121   0.3603   1.9398  -1.1957   2.1573   6.9320   4.4334   10.327   4.7056   24.581   7.9336 -14.25336 9.224121 
1 1 1   20   23   15 o   16.366   4.6971   1.4668   2.2263   0.8842   2.6597   2.8305   4.0689   14.041   5.8102   18.691   7.3818 -4.649836 9.394142 
1 1 1   20   23   16 o   23.655   4.4054   6.3488   2.1380   7.4525   2.9633   5.1505   3.0878   25.849   5.8652   21.461   6.5749 4.387995 8.810769 
1 1 1   20   23   17 o   40.267   3.4755   16.897   2.7588   21.337   4.1451   13.366   3.6964   45.087   4.5967   35.446   5.2142 9.641392 6.951043 
1 1 1   20   23   18 o   38.441   3.4049   15.553   2.6078   16.888   3.9023   14.475   3.5054   39.887   4.8916   36.995   4.7377 2.892475 6.809820 
1 1 1   20   23   19 f   44.008   3.0724   20.299   2.6997   22.007   3.9099   18.744   3.7321   45.810   4.2675   42.206   4.4213 3.603958 6.144830 
1 1 1   20   23   20 o   40.996   3.1082   17.804   2.5213   20.407   3.5388   15.120   3.5933   44.236   3.9999   37.756   4.7586 6.479988 6.216414 
1 1 1   20   23   21 o   30.842   4.8200   10.786   2.7674   12.035   4.8103   10.168   3.3833   31.606   7.6755   30.079   5.8322 1.526779 9.639912 
1 1 1   20   23   22 o   29.722   3.6929   8.6639   2.0480   4.6860   2.5281   16.259   3.4932   20.294   5.8860   39.149   4.4614 -18.85536 7.385766 
1 1 1   20   23   23 o   27.301   4.1729   6.1573   1.8990   4.2607   2.1082   14.319   4.3733   19.434   5.2852   35.169   6.4590 -15.73493 8.345726 
1 1 1   20   23   24 f   22.219   9.4529   4.5580   7.3630   4.5580   7.3630  ?   ?    22.219   9.4529  ?   ?       ?      ? 
1 1 1   20   23   25 o   26.516   6.0366   8.7408   3.1752   9.1698   7.6296   8.6509   3.4919   26.043   10.155   26.989   6.5305 -0.9456577 12.07317 
1 1 1   20   23   26 o   20.248   5.6033   3.8120   3.4191   1.1959   4.6334   6.9395   5.0660   16.997   7.3703   23.498   8.4421 -6.501083 11.20666 
1 1 1   20   23   27 o   35.327   5.6664   16.374   3.9140   18.256   5.2382   13.995   5.8892   38.734   7.0201   31.920   8.8967 6.813221 11.33279 
1 1 1   20   23   28 o   31.698   4.8652   13.905   3.1131   7.1192   5.0417   18.086   3.9576   23.014   8.4065   40.381   4.9003 -17.36678 9.730490 
1 1 1   20   23   29 o   21.876   5.6280   6.2030   2.9812   2.5430   7.7962   6.8298   3.2265   20.236   9.1216   23.517   6.5951 -3.280807 11.25608 
1 1 1   20   23   30 o   12.847   4.0753  -0.2440   2.1241  -0.3326   3.4444  -0.1897   2.6983   13.454   6.0639   12.239   5.4463 1.214629 8.150616 
1 1 1   20   23   31 o   25.202   4.9036   8.1090   2.5221   9.6570   3.9512   7.0445   3.2765   27.016   7.1858   23.387   6.6743 3.628899 9.807202 
1 1 1   20   23   32 o   12.473   3.9817  -1.3771   2.2672  -4.5035   3.2906   1.4481   3.1281   10.260   4.9966   14.686   6.2006 -4.425352 7.963314 
1 1 1   20   24    0 o   65.694   4.7989   46.144   8.7462   46.144   8.7462   46.144   8.7462   65.694   6.7867   65.694   6.7867 -0.000000 0.000000 
1 1 1   20   24    1 o   35.236   4.3732   13.157   2.9789   16.807   4.5253   10.365   3.9573   39.925   5.6673   30.547   6.6619 9.377895 8.746344 
1 1 1   20   24    2 o   59.134   2.9271   36.277   3.3866   37.564   4.4084   34.423   5.2901   60.615   3.6364   57.653   4.5879 2.962158 5.854263 
1 1 1   20   24    3 f   36.294   4.0502   14.041   2.8242   17.469   4.1268   11.020   3.8734   40.924   5.0420   31.665   6.3400 9.258923 8.100451 
1 1 1   20   24    4 o   36.650   3.4786   14.012   2.5419   14.402   3.4939   13.574   3.7050   37.259   4.6887   36.042   5.1399 1.217171 6.957205 
1 1 1   20   24    5 o   49.235   2.9846   25.174   2.9049   26.532   3.8961   23.475   4.3590   50.871   3.8294   47.599   4.5789 3.272247 5.969151 
1 1 1   20   24    6 o   26.935   4.1188   8.0426   2.1968   9.8167   2.9875   5.9541   3.2415   30.698   4.8661   23.173   6.6468 7.524694 8.237635 
1 1 1   20   24    7 o   26.527   4.9768   7.6436   2.6965   10.334   4.1880   5.7382   3.5242   30.272   7.0434   22.782   7.0332 7.490046 9.953683 
1 1 1   20   24    8 o   34.608   3.7392   12.374   2.4746   9.3826   3.2287   16.633   3.8525   29.309   5.7119   39.907   4.8269 -10.59773 7.478299 
1 1 1   20   24    9 o   66.278   2.7323   44.627   3.5800   41.467   4.6604   49.176   5.5918   63.549   3.6668   69.006   4.0517 -5.456673 5.464546 
1 1 1   20   24   10 o   30.659   3.7608   9.8161   2.2222   7.6198   2.9104   12.887   3.4414   26.284   5.6969   35.035   4.9113 -8.751774 7.521650 
1 1 1   20   24   11 o   26.286   4.1621   7.7769   2.1250   8.5149   2.8296   6.8224   3.2183   27.981   5.2500   24.592   6.4597 3.389114 8.324103 
1 1 1   20   24   12 o   15.587   4.2132   2.0231   1.8099   2.3747   2.2556   1.3875   3.0327   15.767   5.6362   15.408   6.2639 0.3596783 8.426320 
1 1 1   20   24   13 o   27.839   7.6855   9.0934   4.4171   9.0934   4.4171  ?   ?    27.839   7.6855  ?   ?       ?      ? 
1 1 1   20   24   14 o   47.874   4.4781   26.285   3.5506   27.607   4.1627   22.755   6.8021   51.592   4.0343   44.156   7.9961 7.435493 8.956182 
1 1 1   20   24   15 o   15.244   4.2271   1.5307   1.8756   0.6941   2.4462   2.7241   2.9217   13.328   5.5471   17.160   6.3800 -3.831682 8.454244 
1 1 1   20   24   16 o   23.227   4.6026   6.0196   2.1710   5.5287   2.7424   6.8437   3.5532   22.134   6.0318   24.320   6.9537 -2.185230 9.205227 
1 1 1   20   24   17 o   33.383   3.7917   12.856   2.3103   15.526   3.0210   9.0941   3.5856   38.624   3.9107   28.141   6.4973 10.48276 7.583430 
1 1 1   20   24   18 o   22.516   4.3288   5.8563   2.0125   6.5737   2.6472   4.8739   3.0979   24.231   5.5749   20.801   6.6237 3.429956 8.657595 
1 1 1   20   24   19 o   25.528   4.3060   7.4366   2.1617   7.5583   2.9182   7.2886   3.2178   25.894   5.7825   25.162   6.3819 0.7321320 8.611985 
1 1 1   20   24   20 f   33.423   3.4470   11.534   2.2275   10.419   2.7643   13.598   3.7613   31.400   4.4017   35.445   5.3058 -4.045179 6.893986 
1 1 1   20   24   21 o   60.395   3.5281   37.982   3.9823   35.658   4.7863   43.210   7.1784   58.195   4.1123   62.595   5.7340 -4.399242 7.056209 
1 1 1   20   24   22 o   19.283   4.5136   4.2946   1.9478   4.7532   2.2359   2.8510   3.9670   20.464   5.3883   18.102   7.2427 2.362585 9.027252 
1 1 1   20   24   23 o   44.602   2.6495   19.089   2.2564   14.926   2.7419   27.823   3.9715   37.776   3.6291   51.428   3.8612 -13.65187 5.298974 
1 1 1   20   24   24 o   38.344   4.5398   17.768   3.1712   13.867   5.1055   20.218   4.0464   33.355   7.7872   43.334   4.6689 -9.979202 9.079617 
1 1 1   20   24   25 o   37.208   5.9347   17.396   4.2075   19.992   6.9137   15.869   5.3025   38.684   9.0818   35.732   7.6424 2.951771 11.86946 
1 1 1   20   24   26 o   34.077   4.9840   13.390   3.0793   16.951   5.6233   11.865   3.6801   36.308   7.9613   31.845   5.9980 4.463160 9.967907 
1 1 1   20   24   27 o   31.922   5.7143   13.270   3.6172   16.299   5.6943   11.221   4.6836   34.795   8.2893   29.049   7.8677 5.746460 11.42862 
1 1 1   20   24   28 o   13.279   4.2735  -1.2473   2.3136   1.0328   4.1047  -2.3090   2.8009   15.863   6.9084   10.695   5.0323 5.167171 8.546920 
1 1 1   20   24   29 o   35.020   5.0924   21.210   3.6446   4.9733   7.5175   26.199   4.1672   21.041   9.2545   48.999   4.2523 -27.95802 10.18473 
1 1 1   20   24   30 o   14.327   4.3521   0.2387   2.4385  -2.9873   3.5498   3.1211   3.3555   11.622   5.5433   17.032   6.7108 -5.409738 8.704176 
1 1 1   20   24   31 o   15.418   4.5191   1.9138   2.3240   0.3240   3.8525   2.8233   2.9138   14.548   6.4895   16.288   6.2909 -1.740737 9.038224 
1 1 1   20   24   32 o   19.660   4.4043   4.8324   2.4859  -1.0416   4.0286   8.4445   3.1591   13.525   6.2643   25.795   6.1926 -12.26932 8.808519 
1 1 1   20   25    0 o   11.387   4.9494   1.3399   3.0149   1.3399   3.0149   1.3399   3.0149   11.387   6.9995   11.387   6.9995 -0.000000 0.000000 
1 1 1   20   25    1 o   60.380   3.5107   38.792   4.0185   35.964   6.7050   40.376   5.0199   58.165   5.7638   62.595   4.0099 -4.429714 7.021432 
1 1 1   20   25    2 o   55.870   3.3889   30.068   3.5347   39.924   6.5697   26.053   4.1933   61.530   5.3387   50.211   4.1757 11.31878 6.777741 
1 1 1   20   25    3 o   56.192   3.4477   33.394   3.8251   29.576   5.6414   36.643   5.2041   52.945   5.3276   59.438   4.3777 -6.493378 6.895452 
1 1 1   20   25    4 o  103.367   2.5057  109.384   5.1724  111.475   7.5521  107.537   7.0986  104.240   3.6225  102.493   3.4630 1.746315 5.011436 
1 1 1   20   25    5 f   26.060   4.3496   7.5444   2.2289   7.9667   3.2804   7.1822   3.0378   26.713   6.2456   25.407   6.0555 1.306416 8.699234 
1 1 1   20   25    6 o   15.482   4.6658   0.7374   2.1836   0.9622   4.6198   0.6728   2.4778   17.542   7.4762   13.422   5.5844 4.119590 9.331556 
1 1 1   20   25    7 o   24.797   3.9259   6.9427   2.0492   10.481   2.8393   3.0957   2.9606   31.713   4.4765   17.881   6.4507 13.83178 7.851816 
1 1 1   20   25    8 o   47.778   2.9624   23.797   2.8161   22.044   4.0847   25.384   3.8878   45.986   4.4412   49.570   3.9216 -3.583626 5.924776 
1 1 1   20   25    9 o   44.964   2.9721   21.004   2.6724   21.440   3.7960   20.575   3.7631   45.437   4.1772   44.490   4.2291 0.9474831 5.944235 
1 1 1   20   25   10 o   41.531   3.2537   18.135   2.6918   19.324   3.7395   16.856   3.8779   43.053   4.3429   40.010   4.8462 3.043152 6.507368 
1 1 1   20   25   11 o   19.455   4.4287   4.1058   1.9522   3.9940   2.6851   4.2312   2.8435   19.199   6.1720   19.712   6.3529 -0.5137730 8.857386 
1 1 1   20   25   12 o   57.699   3.5602   36.534   3.7387   38.893   4.5475   31.615   6.5672   61.409   3.7027   53.989   6.0820 7.419289 7.120390 
1 1 1   20   25   13 o   32.316   5.4701   12.298   3.4937   12.318   4.9447   12.279   4.9370   32.342   7.7369   32.290   7.7349 0.5184174E-01 10.94021 
1 1 1   20   25   14 o   64.684   2.8385   43.444   3.6616   44.694   5.4154   42.392   4.9699   65.461   4.1363   63.907   3.8884 1.554432 5.677046 
1 1 1   20   25   15 o   46.793   3.1959   23.214   2.9601   24.200   3.9739   21.985   4.4367   48.115   4.1296   45.471   4.8786 2.643677 6.391755 
1 1 1   20   25   16 o   16.366   4.3510   2.3788   2.0156   3.5018   2.5434   0.4827   3.3050   18.058   6.0124   14.674   6.2908 3.383723 8.701926 
1 1 1   20   25   17 o   25.255   4.3253   7.3370   2.1446   7.7496   2.7999   6.7513   3.3359   26.374   5.4895   24.136   6.6856 2.237871 8.650548 
1 1 1   20   25   18 o   20.473   4.4433   4.7688   2.0090   5.3414   2.7432   4.1063   2.9505   21.632   6.0859   19.315   6.4757 2.316839 8.886690 
1 1 1   20   25   19 o   16.566   4.2606   2.2522   2.1418   4.6999   2.7108  -1.8146   3.4941   20.304   6.1485   12.829   5.8996 7.475323 8.521134 
1 1 1   20   25   20 o   14.074   4.2577   0.5871   2.0867   0.6196   2.6578   0.5349   3.3691   13.469   5.7026   14.680   6.3240 -1.211535 8.515401 
1 1 1   20   25   21 o   52.987   3.4079   30.331   3.5662   30.637   4.7129   29.920   5.4546   53.626   4.3943   52.347   5.2100 1.278793 6.815706 
1 1 1   20   25   22 o   27.667   3.9238   8.8732   2.0613   9.7475   2.6371   7.4999   3.3050   30.227   4.3622   25.107   6.5236 5.119627 7.847665 
1 1 1   20   25   23 o   19.130   4.1146   4.2540   1.6619   4.5548   1.9700   3.5114   3.0952   20.120   4.9280   18.139   6.5906 1.981079 8.229298 
1 1 1   20   25   24 o   27.768   5.9306   9.9686   3.5734   12.257   5.4123   8.2006   4.7577   30.391   8.5479   25.145   8.2232 5.246367 11.86118 
1 1 1   20   25   25 o   16.558   4.4568   1.9635   2.5559  -6.2347   4.8359   5.1413   3.0108   12.476   6.0719   20.640   6.5257 -8.163815 8.913614 
1 1 1   20   25   26 o   23.373   7.1930   3.0703   3.7910   1.2482   3.9799   20.915   12.455   15.836   6.8481   30.910   12.651 -15.07492 14.38591 
1 1 1   20   25   27 o   16.271   4.4728   1.9138   2.5286  -5.4775   4.8082   4.7392   2.9728   12.700   6.1458   19.843   6.5002 -7.142201 8.945601 
1 1 1   20   25   28 o   28.806   4.8494   10.107   2.7550   14.226   4.3797   7.4104   3.5439   33.720   6.7325   23.893   6.9815 9.827528 9.698829 
1 1 1   20   25   29 o   15.238   5.0105  -0.1545   3.0581  -2.8023   7.3242   0.4045   3.3655   16.549   7.9099   13.926   6.1524 2.622909 10.02092 
1 1 1   20   25   30 o   30.965   4.9143   12.339   2.9407   12.397   4.5484   12.297   3.8547   30.401   7.5139   31.529   6.3358 -1.127487 9.828613 
1 1 1   20   25   31 o   30.167   4.7663   12.067   2.8492   10.025   4.3542   13.596   3.7679   26.508   7.7363   33.826   5.5695 -7.318499 9.532554 
1 1 1   20   26    0 f   16.400   5.7998   4.2612   3.2545   4.2612   3.2545   4.2612   3.2545   16.400   8.2022   16.400   8.2022 -0.000000 0.000000 
1 1 1   20   26    1 o   24.340   4.5322   6.6681   2.2350   6.4306   3.0851   6.9305   3.2424   23.906   6.3454   24.773   6.4731 -0.8668652 9.064488 
1 1 1   20   26    2 o   17.514   4.7882   2.3340   2.5992  -3.5863   5.1576   4.3495   3.0093   14.980   6.9956   20.047   6.5400 -5.067019 9.576496 
1 1 1   20   26    3 o   80.810   3.2166   67.545   5.1621   74.154   7.8901   62.599   6.8256   84.121   4.6898   77.499   4.4036 6.621704 6.433197 
1 1 1   20   26    4 o   43.060   4.0074   21.179   3.1160   15.265   4.8739   25.266   4.0523   36.761   6.8839   49.358   4.1050 -12.59736 8.014888 
1 1 1   20   26    5 o   22.759   4.9588   6.3723   2.5777   1.3446   5.5223   7.7729   2.9147   19.015   8.1410   26.503   5.6643 -7.488537 9.917690 
1 1 1   20   26    6 f   31.672   3.8719   10.866   2.3899   11.909   3.3808   9.8242   3.3790   33.562   5.0366   29.783   5.8821 3.778967 7.743808 
1 1 1   20   26    7 o   43.980   3.2206   20.253   2.8129   17.291   3.9077   23.438   4.0522   40.523   4.8216   47.437   4.2711 -6.914005 6.441254 
1 1 1   20   26    8 o   34.075   4.5002   12.685   2.8226   12.326   3.4412   13.424   4.9343   34.132   5.0410   34.018   7.4563 0.1143532 9.000492 
1 1 1   20   26    9 o   53.569   2.8144   29.717   3.0133   29.225   4.1743   30.252   4.3543   53.130   3.9284   54.007   4.0312 -0.8770676 5.628774 
1 1 1   20   26   10 o   51.467   2.8472   27.486   2.9225   27.479   3.9885   27.494   4.2945   51.531   3.8700   51.403   4.1773 0.1279907 5.694451 
1 1 1   20   26   11 o   20.807   4.7902   4.9300   2.2504   5.5804   2.6506   3.2512   4.2587   22.297   5.8650   19.317   7.5754 2.979492 9.580449 
1 1 1   20   26   12 o   18.868   4.8656   3.0075   2.3806   1.4397   2.9852   5.7464   3.9456   15.284   6.2143   22.452   7.4886 -7.168603 9.731199 
1 1 1   20   26   13 o   24.657   4.3037   6.9091   2.1473   5.0926   2.9944   8.8321   3.0809   21.185   6.4715   28.129   5.6753 -6.943426 8.607481 
1 1 1   20   26   14 o   17.610   5.0242   2.3928   2.6321   0.4733   5.0051   3.1266   3.0945   17.362   7.5943   17.859   6.5799 -0.4972763 10.04831 
1 1 1   20   26   15 o   64.911   2.6221   43.751   3.3732   44.112   4.4942   43.286   5.1049   65.381   3.4369   64.440   3.9610 0.9409943 5.244184 
1 1 1   20   26   16 o   36.512   3.8974   14.878   2.7086   16.776   3.6545   12.563   4.0347   39.790   4.5922   33.235   6.2985 6.554565 7.794826 
1 1 1   20   26   17 f   54.138   3.4154   32.007   3.3019   32.969   3.9277   29.691   6.0969   56.403   3.4818   51.872   5.8769 4.531315 6.830857 
1 1 1   20   26   18 o   13.116   4.0096  -0.0378   1.8399  -0.7449   2.2645   1.3359   3.1562   10.966   4.9311   15.266   6.3239 -4.299101 8.019198 
1 1 1   20   26   19 o   30.308   4.3001   12.071   2.4284   15.316   3.0102   6.0210   4.1097   38.166   3.9436   22.451   7.6427 15.71442 8.600137 
1 1 1   20   26   20 o   24.370   4.2467   7.0178   2.0716   8.0706   2.7985   5.7416   3.0813   26.700   5.4293   22.040   6.5314 4.659897 8.493376 
1 1 1   20   26   21 o   40.769   3.4067   17.962   2.7739   18.271   4.0429   17.688   3.8129   41.030   4.9268   40.509   4.7062 0.5204124 6.813335 
1 1 1   20   26   22 o   42.858   4.5131   18.283   3.3462   27.376   7.1840   15.763   3.7814   47.671   7.5350   38.045   4.9696 9.625694 9.026292 
1 1 1   20   26   23 o   36.037   3.6856   12.619   2.2596   11.183   2.5399   18.069   4.9481   32.484   3.9095   39.591   6.2491 -7.107346 7.371239 
1 1 1   20   26   24 o   30.795   5.0586   11.423   2.9886   14.327   4.9122   9.7157   3.7658   33.554   7.5088   28.036   6.7805 5.518677 10.11720 
1 1 1   20   26   25 o   40.418   4.5004   19.342   3.6357   18.589   5.0409   20.159   5.2488   39.598   6.3650   41.237   6.3641 -1.638397 9.000851 
1 1 1   20   26   26 o   35.306   5.9532   17.075   4.1700   14.643   6.2366   19.040   5.6079   31.834   9.2485   38.778   7.4985 -6.943306 11.90639 
1 1 1   20   26   27 o   21.640   5.5275   5.7480   3.4716   1.0255   4.9733   10.236   4.8482   16.491   7.3643   26.790   8.2450 -10.29881 11.05505 
1 1 1   20   26   28 o   39.698   4.2426   19.175   3.1809   16.630   4.8370   21.114   4.2224   36.127   6.9421   43.269   4.8793 -7.142197 8.485295 
1 1 1   20   26   29 o   16.393   4.8303   2.4286   2.5826  -1.6681   5.7299   3.4730   2.8931   15.496   7.2691   17.290   6.3630 -1.794072 9.660608 
1 1 1   20   26   30 o   18.904   4.6864   4.5419   2.4501   1.2781   3.8600   6.7440   3.1706   15.179   6.6542   22.629   6.6008 -7.450050 9.372759 
1 1 1   20   27    0 o   7.6756   3.7778  -2.0349   2.7955  -2.0349   2.7955  -2.0349   2.7955   7.6756   5.3426   7.6756   5.3426 -0.000000 0.000000 
1 1 1   20   27    1 o   21.447   4.6351   5.1190   2.1683   4.7499   2.9674   5.5418   3.1761   20.706   6.4662   22.187   6.6426 -1.481283 9.270162 
1 1 1   20   27    2 o   44.893   3.3259   21.339   2.9331   16.826   4.1234   25.962   4.1730   39.818   5.1779   49.968   4.1757 -10.14981 6.651794 
1 1 1   20   27    3 o   74.398   3.1235   56.921   4.4153   60.745   7.6169   54.986   5.4186   75.783   5.0255   73.013   3.7107 2.769852 6.246957 
1 1 1   20   27    4 o   29.446   6.8491   8.5993   3.5266   14.903   9.6947   7.6379   3.7859   33.165   11.702   25.728   7.1208 7.436357 13.69815 
1 1 1   20   27    5 o   11.826   3.7733  -1.4971   1.8696  -2.6275   2.3910   0.2814   2.9991   9.6896   4.5911   13.963   5.9895 -4.273487 7.546680 
1 1 1   20   27    6 o   22.816   4.2203   5.9958   2.1876   9.1915   2.9395   2.0293   3.2749   29.021   5.2578   16.611   6.6029 12.40955 8.440574 
1 1 1   20   27    7 o   67.301   2.7204   46.881   3.6606   45.367   5.1247   48.459   5.2307   66.177   3.8720   68.425   3.8222 -2.248093 5.440724 
1 1 1   20   27    8 o   19.683   4.6639   4.1909   2.1564   4.0049   2.9089   4.4177   3.2128   19.249   6.4299   20.118   6.7574 -0.8690643 9.327754 
1 1 1   20   27    9 o   19.977   4.5770   4.4082   2.1003   3.8168   2.9680   5.0015   2.9726   18.913   6.4936   21.042   6.4520 -2.129309 9.154009 
1 1 1   20   27   10 o   19.581   4.8727   4.0949   2.2258   4.3841   2.5730   3.2351   4.4364   19.805   5.9888   19.357   7.6880 0.4475384 9.745350 
1 1 1   20   27   11 o   27.081   4.4801   9.8134   2.6458   13.236   3.1971   2.3758   4.7132   35.432   4.5116   18.730   7.7416 16.70132 8.960287 
1 1 1   20   27   12 o   16.537   4.2427   1.5907   2.1317  -1.8745   2.9937   5.1550   3.0362   11.772   5.4323   21.301   6.5185 -9.529190 8.485309 
1 1 1   20   27   13 o   24.788   4.7780   7.0445   2.5046   9.4845   3.6553   4.8851   3.4386   28.703   6.5150   20.873   6.9909 7.829967 9.556059 
1 1 1   20   27   14 o   43.742   3.1337   20.424   2.6955   21.754   3.5867   18.698   4.0860   45.646   3.9289   41.839   4.8830 3.806503 6.267375 
1 1 1   20   27   15 o   16.799   4.9300   0.9689   2.8624  -1.5700   3.9055   3.9155   4.2074   13.827   6.3086   19.771   7.5778 -5.944240 9.860083 
1 1 1   20   27   16 o   34.184   4.7420   14.390   2.9334   16.061   3.5899   11.033   5.0886   38.789   4.6275   29.578   8.2784 9.210497 9.483934 
1 1 1   20   27   17 o   19.824   5.1044   3.9763   2.3187   3.6437   2.6384   5.1045   4.8594   18.181   6.1237   21.468   8.1682 -3.286669 10.20879 
1 1 1   20   27   18 o   14.735   4.1627   1.6255   1.8666   2.3119   2.3339   0.4072   3.1095   15.450   5.7106   14.021   6.0580 1.429200 8.325306 
1 1 1   20   27   19 o   25.042   4.0223   7.4023   2.0335   9.3091   2.7231   4.9987   3.0574   29.423   4.6274   20.660   6.5804 8.763668 8.044543 
1 1 1   20   27   20 o   25.227   4.2322   7.4179   2.0741   7.5035   2.6749   7.2889   3.2844   25.726   5.3739   24.729   6.5396 0.9969902 8.464381 
1 1 1   20   27   21 o   29.297   3.8590   9.8717   2.1692   11.195   2.9087   8.2129   3.2562   32.254   4.5091   26.341   6.2640 5.912989 7.718088 
1 1 1   20   27   22 o   19.360   4.7081   3.5320   1.9110   2.6473   2.1617   6.6954   4.0877   15.748   5.5288   22.972   7.6222 -7.223986 9.416249 
1 1 1   20   27   23 o   26.043   3.7416   6.9560   1.7586   5.5247   2.0774   10.576   3.3036   22.011   4.8498   30.076   5.6989 -8.065331 7.483166 
1 1 1   20   27   24 o   23.527   5.1951   6.7977   2.6136   8.5766   4.4338   5.8504   3.2355   25.350   7.9016   21.703   6.7470 3.647888 10.39027 
1 1 1   20   27   25 o   21.302   5.2696   5.6030   3.2150   0.3283   5.1728   8.9231   4.1039   16.484   7.4302   26.121   7.4745 -9.637352 10.53924 
1 1 1   20   27   26 o   12.992   4.1644  -0.5633   2.3563  -3.2131   4.0794   0.7634   2.8866   12.428   5.9315   13.556   5.8468 -1.127689 8.328733 
1 1 1   20   27   27 o   19.016   5.3575   4.2535   3.0280   3.9757   3.9675   4.6410   4.6859   18.493   7.2938   19.539   7.8492 -1.045975 10.71490 
1 1 1   20   27   28 o   13.559   4.1027  -0.0525   2.2972  -5.5059   3.9203   2.7994   2.8350   10.961   5.3604   16.158   6.2125 -5.196209 8.205372 
1 1 1   20   28    0 o   15.992   5.5612   4.0597   2.9726   4.0597   2.9726   4.0597   2.9726   15.992   7.8647   15.992   7.8647 -0.000000 0.000000 
1 1 1   20   28    1 o   33.493   3.5343   12.208   2.2486   15.175   3.1856   9.2612   3.1744   38.121   4.1782   28.865   5.7016 9.256380 7.068675 
1 1 1   20   28    2 o   29.869   4.2870   9.8911   2.5164   12.909   3.6793   7.2387   3.4491   34.706   5.3008   25.033   6.7390 9.672956 8.573975 
1 1 1   20   28    3 o   67.597   3.3527   47.251   4.2027   51.373   7.6190   45.449   5.0387   69.007   5.5204   66.187   3.8064 2.819969 6.705472 
1 1 1   20   28    4 o   20.621   6.2687   2.4585   3.2785   3.9822   9.5503   2.2549   3.4907   24.145   10.527   17.097   6.8103 7.048378 12.53748 
1 1 1   20   28    5 o   13.972   4.0911   0.4384   1.9725  -1.3421   2.7570   2.3056   2.8233   11.682   5.3219   16.263   6.2149 -4.581515 8.182127 
1 1 1   20   28    6 o   37.832   3.4815   15.225   2.6280   16.649   3.7756   13.887   3.6602   39.620   4.7648   36.045   5.0773 3.574532 6.962935 
1 1 1   20   28    7 o   60.449   2.8918   38.252   3.4867   40.852   4.8934   35.571   4.9695   62.653   3.9051   58.244   4.2661 4.409676 5.783566 
1 1 1   20   28    8 o   15.990   4.4628   1.9463   2.1213   2.5259   2.9001   1.2795   3.1110   16.707   6.3237   15.273   6.2990 1.433492 8.925673 
1 1 1   20   28    9 o   35.715   4.5525   14.699   2.7904   15.152   3.2824   13.518   5.2988   37.988   4.3202   33.442   8.0149 4.546223 9.105095 
1 1 1   20   28   10 o   17.689   4.7882   2.7353   2.1314   2.5770   2.4594   3.2128   4.2714   16.252   5.8778   19.127   7.5603 -2.874588 9.576357 
1 1 1   20   28   11 o   33.556   3.9753   12.781   2.5129   14.908   3.3628   10.092   3.7814   37.563   4.4763   29.549   6.5707 8.013460 7.950542 
1 1 1   20   28   12 o   23.487   4.7906   6.4578   2.4083   7.7091   3.3925   5.1867   3.4192   25.705   6.5729   21.270   6.9712 4.434189 9.581231 
1 1 1   20   28   13 o   21.346   5.0294   5.4029   2.6701   6.9675   3.2732   2.2907   4.6164   24.381   6.5655   18.311   7.6207 6.069147 10.05887 
1 1 1   20   28   14 o   24.259   5.1545   7.1272   2.6700   7.3976   3.3549   6.6601   4.4099   25.047   6.6029   23.471   7.9169 1.575729 10.30897 
1 1 1   20   28   15 o   26.883   5.5887   8.8663   3.1983   7.4164   4.2530   10.754   4.8523   24.534   7.7557   29.232   8.0488 -4.698378 11.17739 
1 1 1   20   28   16 o   30.773   4.1949   11.483   2.4526   14.979   3.2763   7.0249   3.6992   37.492   4.3694   24.055   7.1621 13.43671 8.389722 
1 1 1   20   28   17 o   48.750   3.1205   25.368   3.0410   24.435   4.2277   26.368   4.3775   47.817   4.4207   49.683   4.4054 -1.866169 6.241026 
1 1 1   20   28   18 o   27.014   4.5425   8.2895   2.4098   6.3431   3.1152   11.190   3.8027   23.110   6.4801   30.917   6.3677 -7.806736 9.085069 
1 1 1   20   28   19 o   24.549   4.3464   7.1070   2.0862   7.1815   2.6305   6.9806   3.4251   25.097   5.3955   24.001   6.8158 1.095951 8.692869 
1 1 1   20   28   20 o   30.840   3.6950   10.370   2.2062   8.8973   2.8565   12.548   3.4731   27.983   5.2967   33.697   5.1534 -5.714582 7.390023 
1 1 1   20   28   21 o   34.617   4.4399   16.282   2.5746   19.160   3.0742   9.5221   4.7115   42.588   3.6092   26.646   8.1133 15.94155 8.879898 
1 1 1   20   28   22 o   22.204   4.5540   6.0447   2.3128   8.7506   3.2501   3.2685   3.2920   26.918   6.1664   17.490   6.7031 9.427687 9.107995 
1 1 1   20   28   23 o   20.206   4.0216   4.6759   1.5627   4.5481   1.8205   5.0338   3.0466   20.055   4.6292   20.358   6.5774 -0.3028240 8.043114 
1 1 1   20   28   24 o   26.944   3.5006   4.6025   1.4129   2.9877   1.5079   16.214   4.0436   16.214   4.4962   37.674   5.3666 -21.46027 7.001206 
1 1 1   20   28   25 o   37.448   5.3477   18.328   3.6020   18.834   6.5739   18.110   4.3059   35.392   9.2027   39.504   5.4499 -4.112247 10.69542 
1 1 1   20   28   26 o   19.180   5.1283   4.1838   2.5685   6.1163   4.4731   3.2332   3.1372   21.291   7.8986   17.069   6.5431 4.222061 10.25667 
1 1 1   20   28   27 f   28.216   4.7492   10.870   2.8436   6.4806   4.3618   14.114   3.7501   21.597   7.8260   34.835   5.3826 -13.23789 9.498333 
1 1 1   20   29    0 o   82.602   2.5184   69.755   5.8603   69.755   5.8603   69.755   5.8603   82.602   3.5616   82.602   3.5616 -0.000000 0.000000 
1 1 1   20   29    1 o   21.356   4.7104   5.0998   2.2793   3.7236   3.1752   6.5629   3.2740   18.872   6.6930   23.839   6.6299 -4.966759 9.420815 
1 1 1   20   29    2 o   38.656   4.1111   14.708   2.9439   22.767   5.3208   11.152   3.5342   45.693   5.8223   31.619   5.8056 14.07333 8.222175 
1 1 1   20   29    3 o   37.769   3.6612   15.128   2.7510   13.503   3.6803   17.185   4.1414   35.492   5.1847   40.047   5.1708 -4.554359 7.322425 
1 1 1   20   29    4 o   52.120   3.2715   29.406   3.3161   33.728   4.4584   24.056   4.9611   56.912   3.9169   47.328   5.2412 9.584457 6.543089 
1 1 1   20   29    5 o   25.189   5.9158   8.3059   3.4394  -1.8161   10.039   9.6521   3.6610   21.390   9.8999   28.988   6.4792 -7.597788 11.83166 
1 1 1   20   29    6 o   37.984   5.0343   17.638   3.3034   19.035   3.9261   14.251   6.1123   42.392   4.6308   33.577   8.9404 8.814590 10.06850 
1 1 1   20   29    7 o   49.592   3.8094   26.898   3.5428   27.572   4.3676   25.602   6.0578   51.212   4.2642   47.973   6.3138 3.238659 7.618899 
1 1 1   20   29    8 o   25.950   4.9263   6.9269   2.4226   5.3514   2.8448   11.086   4.6219   21.607   6.2363   30.294   7.6278 -8.686884 9.852619 
1 1 1   20   29    9 o   23.636   5.9960   6.0137   2.6212   6.0864   2.7344   5.1902   9.2036   23.072   5.9018   24.201   10.439 -1.129463 11.99195 
1 1 1   20   29   10 o   31.947   5.9346   15.087   3.1439   15.943   3.2783   5.2831   11.093   38.879   4.2160   25.015   11.095 13.86397 11.86928 
1 1 1   20   29   11 o   44.491   6.6042   23.245   3.4066   22.727   3.5661   28.655   11.518   46.603   3.8260   42.379   12.642 4.224304 13.20845 
1 1 1   20   29   12 o   26.227   6.4980   6.2393   2.8659   5.3021   3.0227   14.576   9.0151   21.323   6.4997   31.130   11.254 -9.806093 12.99596 
1 1 1   20   29   13 o   30.913   4.5606   10.979   2.6321   10.492   3.2689   11.877   4.4386   30.487   5.5680   31.339   7.2246 -0.8526764 9.121250 
1 1 1   20   29   14 o   24.173   5.0572   7.2886   2.6677   8.3338   3.4076   5.6337   4.2878   26.531   6.4708   21.814   7.7736 4.717115 10.11430 
1 1 1   20   29   15 o   37.075   4.6869   17.359   3.1464   21.353   4.0375   11.183   5.0208   44.632   4.5232   29.519   8.2104 15.11228 9.373879 
1 1 1   20   29   16 o   18.137   5.5483   1.2632   3.6527   3.6604   5.7556  -0.3534   4.7265   20.374   8.4959   15.901   7.1381 4.472305 11.09653 
1 1 1   20   29   17 o   18.614   5.0732   3.4289   2.5850   3.0395   3.2198   4.1349   4.3357   17.464   6.6477   19.763   7.6653 -2.299425 10.14638 
1 1 1   20   29   18 o   14.431   4.3204   1.1586   1.9771   1.6090   2.2571  -0.3266   4.0990   14.018   5.5100   14.845   6.6561 -0.8273125 8.640795 
1 1 1   20   29   19 o   41.840   4.2440   21.832   2.9048   24.077   3.4579   16.449   5.3542   47.759   3.6202   35.920   7.6773 11.83841 8.488017 
1 1 1   20   29   20 o   22.266   4.7320   6.0264   2.1207   5.9147   2.4640   6.3453   4.1646   22.404   5.5263   22.128   7.6830 0.2752800 9.464028 
1 1 1   20   29   21 o   21.348   4.5091   5.8204   2.0337   6.4003   2.3475   4.0755   4.0717   23.591   5.1191   19.105   7.4245 4.486406 9.018270 
1 1 1   20   29   22 o   15.329   4.4446   1.5114   2.3367   3.3052   2.9878  -1.3143   3.7498   17.356   6.4520   13.301   6.1147 4.055262 8.889205 
1 1 1   20   29   23 o   21.820   4.2943   5.8483   1.9035   5.7170   2.4017   6.0702   3.1218   21.831   5.4995   21.810   6.5969 0.2120018E-01 8.588591 
1 1 1   20   29   24 o   17.313   5.1725   2.4064   2.9944   4.4041   4.9022   1.2176   3.7819   19.347   7.9309   15.279   6.6423 4.067847 10.34501 
1 1 1   20   29   25 o   52.078   3.6028   30.593   3.6425   32.151   5.9315   29.650   4.6153   52.387   5.6612   51.769   4.4576 0.6185608 7.205500 
1 1 1   20   29   26 o   20.296   5.0165   5.5175   2.5174   4.8601   4.0284   5.9387   3.2245   19.358   7.4161   21.235   6.7573 -1.877462 10.03292 
1 1 1   20   30    0 o   16.226   5.8554   4.2946   3.3515   4.2946   3.3515   4.2946   3.3515   16.226   8.2808   16.226   8.2808 -0.000000 0.000000 
1 1 1   20   30    1 o   53.460   3.5815   30.825   3.6448   30.393   6.1200   31.062   4.5372   52.566   5.8213   54.354   4.1737 -1.788231 7.162920 
1 1 1   20   30    2 o   36.020   3.7265   14.567   2.5147   17.759   3.4444   10.924   3.6799   41.085   4.1917   30.955   6.1625 10.13010 7.452981 
1 1 1   20   30    3 o   26.728   5.4269   7.2360   2.8822   4.8921   3.3895   13.357   5.4772   20.748   6.9408   32.708   8.3445 -11.96018 10.85380 
1 1 1   20   30    4 o   38.420   4.8046   16.600   3.2065   16.107   3.7597   17.917   6.1407   38.777   4.8478   38.063   8.2968 0.7145081 9.609255 
1 1 1   20   30    5 o   27.629   6.5945   8.9380   3.5986   8.9380   3.5986  ?   ?    27.629   6.5945  ?   ?       ?      ? 
1 1 1   20   30    6 o   23.063   6.9294   4.8229   4.1973   4.9916   4.4368   3.3861   12.948   21.238   7.8689   24.888   11.408 -3.649940 13.85880 
1 1 1   20   30    7 o   24.916   6.1475   7.5061   2.9817   7.8471   3.1043   3.4439   10.715   26.091   6.0598   23.741   10.698 2.349859 12.29506 
1 1 1   20   30    8 o   33.241   6.9382   11.126   3.2218   10.111   3.3657   22.250   11.139   29.809   5.8540   36.673   12.581 -6.863977 13.87642 
1 1 1   20   30    9 o   21.650   5.3709   5.9747   2.9478   7.4174   3.0683 -11.3187   10.623   25.259   6.1275   18.040   8.8226 7.219080 10.74171 
1 1 1   20   30   10 o   20.334   4.7880   4.9035   2.2536   5.5510   2.6337   3.1331   4.3548   21.906   5.8849   18.761   7.5544 3.144810 9.576070 
1 1 1   20   30   11 o   34.753   4.1367   12.660   2.5900   11.175   3.0588   16.423   4.8685   32.191   4.7510   37.314   6.7733 -5.123066 8.273398 
1 1 1   20   30   12 o   38.015   3.8641   15.195   2.7865   13.634   3.3756   18.533   4.9371   35.543   4.7486   40.486   6.0972 -4.943722 7.728190 
1 1 1   20   30   13 o   35.154   4.3122   13.872   2.9457   12.586   3.8375   15.715   4.5961   33.082   6.0228   37.227   6.1730 -4.145653 8.624415 
1 1 1   20   30   14 o   18.278   5.0424   3.2651   2.6520   3.9008   3.2827   2.0709   4.4995   18.857   6.7936   17.699   7.4531 1.157560 10.08473 
1 1 1   20   30   15 o   26.328   5.4036   8.7413   2.9872   8.7169   3.8918   8.7764   4.6602   26.584   7.1593   26.073   8.0957 0.5109482 10.80720 
1 1 1   20   30   16 f   43.345   4.8749   22.185   4.0110   29.514   5.9736   16.167   5.4127   50.971   5.8597   35.719   7.7925 15.25217 9.749855 
1 1 1   20   30   17 o   31.465   5.3048   12.613   3.2782   12.630   4.3974   12.591   4.9185   31.881   7.0827   31.049   7.8992 0.8316631 10.60954 
1 1 1   20   30   18 o   25.937   4.6584   9.2456   2.6464   11.535   3.2048   4.3381   4.6920   32.194   4.9773   19.681   7.8759 12.51359 9.316779 
1 1 1   20   30   19 o   18.617   5.0520   3.3947   2.2729   2.8756   2.5664   5.2827   4.8943   16.388   5.9966   20.846   8.1321 -4.458622 10.10397 
1 1 1   20   30   20 o   18.936   4.5857   4.3654   2.0849   5.0185   2.4188   2.4780   4.1121   20.584   5.6893   17.288   7.1934 3.296200 9.171350 
1 1 1   20   30   21 o   28.159   4.5553   8.9631   2.3392   7.4882   2.7699   12.631   4.3681   25.013   5.6672   31.305   7.1333 -6.292101 9.110504 
1 1 1   20   30   22 o   17.947   4.9820   3.5261   2.3465   3.4791   2.6567   3.6930   5.0043   17.215   6.1205   18.679   7.8626 -1.464134 9.964029 
1 1 1   20   30   23 o   24.649   6.9838   6.5187   2.9884   5.8471   3.0628   19.849   13.645   21.432   6.5446   27.866   12.339 -6.433807 13.96762 
1 1 1   20   30   24 o   20.514   5.7989   5.6491   3.9288  -2.2702   8.5994   7.7382   4.4167   17.654   8.4697   23.374   7.9230 -5.719721 11.59782 
1 1 1   20   30   25 o   23.700   5.9868   6.5880   3.7103   16.044   6.5085   2.0357   4.5160   30.929   9.5600   16.471   7.2091 14.45786 11.97353 
1 1 1   20   31    0 o   17.046   7.6681   3.7276   7.8719   3.7276   7.8719   3.7276   7.8719   17.046   10.844   17.046   10.844 -0.000000 0.000000 
1 1 1   20   31    1 o   44.752   6.9195   27.064   4.9107   27.309   5.4408   25.986   11.406   49.874   5.4546   39.631   12.719 10.24327 13.83908 
1 1 1   20   31    2 o   36.441   6.3328   21.282   4.7636   24.298   5.2658   7.6941   11.177   46.913   5.6122   25.970   11.354 20.94374 12.66554 
1 1 1   20   31    3 o   59.254   5.7374   38.868   4.6459   37.224   5.0264   48.511   12.173   59.265   4.2406   59.243   10.663 0.2251053E-01 11.47487 
1 1 1   20   31    4 f   35.136   6.9386   16.537   3.6930   16.502   3.8425   16.965   13.371   39.068   4.9177   31.203   12.977 7.865013 13.87726 
1 1 1   20   31    5 o   24.336   6.8478   7.1059   3.4728   7.1059   3.4728  ?   ?    24.336   6.8478  ?   ?       ?      ? 
1 1 1   20   31    6 o   30.984   5.2360   11.639   3.0423   11.467   3.6756   12.013   5.4216   31.577   6.0358   30.391   8.5576 1.185898 10.47202 
1 1 1   20   31    7 o   34.570   5.7748   15.407   3.9460   17.270   5.2756   13.042   5.9453   37.901   7.2194   31.239   9.0153 6.662411 11.54965 
1 1 1   20   31    8 o   23.250   5.4454   6.6543   2.9289   6.8743   3.7364   6.3036   4.7171   23.735   7.2247   22.766   8.1494 0.9688091 10.89082 
1 1 1   20   31    9 o   20.551   5.4158   4.6515   2.9797   3.8965   4.0021   5.5906   4.4636   19.323   7.3950   21.779   7.9143 -2.455973 10.83156 
1 1 1   20   31   10 o   27.502   5.2575   9.0333   2.9065   7.6935   3.6987   11.196   4.6995   25.137   7.0651   29.867   7.7878 -4.730564 10.51501 
1 1 1   20   31   11 o   21.832   5.1822   5.5195   2.5883   4.8738   3.2292   6.6797   4.3286   20.424   6.7747   23.240   7.8436 -2.816952 10.36435 
1 1 1   20   31   12 o   23.060   5.3195   5.9923   2.7280   4.4516   3.3523   9.0130   4.6939   19.693   6.8877   26.428   8.1085 -6.735111 10.63898 
1 1 1   20   31   13 o   36.846   4.3484   16.048   2.9970   17.446   3.8755   13.968   4.7270   39.989   4.8457   33.703   7.2217 6.286392 8.696794 
1 1 1   20   31   14 o   14.180   4.4310  -0.9815   2.6710  -4.5758   3.8726   2.2796   3.6888   11.579   5.5862   16.782   6.8796 -5.203568 8.861979 
1 1 1   20   31   15 o   22.144   5.4236   6.2263   2.9499   5.1791   4.1374   7.3089   4.2070   20.621   7.6071   23.668   7.7326 -3.046875 10.84720 
1 1 1   20   31   16 o   21.296   5.2576   5.5396   2.9242   8.1593   4.1142   2.8649   4.1571   24.902   7.5815   17.691   7.2863 7.210571 10.51522 
1 1 1   20   31   17 o   22.448   5.6288   5.8449   3.6293   0.5867   5.1893   10.879   5.0776   16.757   7.5019   28.138   8.3938 -11.38118 11.25761 
1 1 1   20   31   18 o   19.590   4.8104   4.4182   2.6791   7.2163   3.4024  -0.1477   4.3463   24.026   6.7838   15.154   6.8219 8.871495 9.620730 
1 1 1   20   31   19 o   21.814   5.2518   6.0681   2.5697   5.9086   2.9967   6.5111   4.9948   21.726   6.4417   21.902   8.2965 -0.1761742 10.50365 
1 1 1   20   31   20 o   34.485   5.0595   15.645   3.0223   16.031   3.5176   14.559   5.9068   37.895   4.6413   31.075   8.9918 6.819862 10.11902 
1 1 1   20   31   21 o   17.392   4.9591   2.1700   1.8922   1.5514   2.0270   6.3627   5.2772   13.295   5.2230   21.489   8.4316 -8.194053 9.918215 
1 1 1   20   31   22 o   14.564   5.1953   2.2896   1.9156   2.2896   1.9156  ?   ?    14.564   5.1953  ?   ?       ?      ? 
1 1 1   20   31   23 o   17.505   5.3119   2.8547   3.3702   1.7425   5.0656   3.7378   4.5141   16.805   7.4704   18.206   7.5537 -1.401344 10.62378 
1 1 1   20   32    0 o   12.669   5.9757   0.0000   5.5932   0.0000   5.5932   0.0000   5.5932   12.669   8.4510   12.669   8.4510 -0.000000 0.000000 
1 1 1   20   32    1 o   28.916   5.9044   9.1440   4.0278   2.9536   5.1112   19.286   6.5424   19.201   8.0066   38.631   8.6801 -19.43031 11.80888 
1 1 1   20   32    2 o   21.863   5.6011   2.6260   3.6261  -2.9601   4.5810   11.999   5.9339   13.905   6.5186   29.821   9.1102 -15.91655 11.20213 
1 1 1   20   32    3 o   18.813   5.2152   3.0262   2.4892   2.4069   2.8358   5.1054   5.1959   16.164   6.2137   21.461   8.3775 -5.296539 10.43035 
1 1 1   20   32    4 o   53.969   3.6658   30.999   3.7260   29.300   4.5195   34.605   6.5834   52.445   4.3088   55.493   5.9318 -3.047760 7.331557 
1 1 1   20   32    5 o   43.937   5.2045   22.243   4.1528   20.679   4.9938   25.749   7.4772   42.991   5.8079   44.882   8.6381 -1.890747 10.40903 
1 1 1   20   32    6 o   29.951   6.0141   11.248   3.5205   10.585   4.1509   12.948   6.6450   29.502   7.1084   30.401   9.7031 -0.8984356 12.02824 
1 1 1   20   32    7 o   14.721   4.6767  -0.6685   2.9188   0.8924   3.6249  -3.5462   4.9219   15.346   6.5838   14.097   6.6438 1.249054 9.353436 
1 1 1   20   32    8 o   34.743   6.2180   16.197   4.3476   14.303   6.5312   17.705   5.8259   32.029   9.5127   37.457   8.0103 -5.427551 12.43609 
1 1 1   20   32    9 o   34.065   5.2385   15.892   3.4843   19.448   4.3213   9.2845   5.8907   42.040   5.1395   26.089   9.1298 15.95098 10.47701 
1 1 1   20   32   10 o   22.903   5.3323   6.5194   3.3026   10.170   4.2494   0.9509   5.2483   28.434   7.4014   17.373   7.6781 11.06077 10.66459 
1 1 1   20   32   11 o   20.204   5.0468   3.1222   2.3737   1.1329   2.7311   9.2639   4.7989   14.051   5.8554   26.357   8.2216 -12.30606 10.09355 
1 1 1   20   32   12 o   46.892   4.4160   26.214   3.3447   26.797   3.8648   24.473   6.6757   50.172   3.8516   43.612   7.9479 6.559452 8.831950 
1 1 1   20   32   13 o   14.325   4.3531   0.8848   2.2374   2.0242   2.5987  -2.3795   4.3987   15.007   5.9080   13.644   6.3947 1.362826 8.706118 
1 1 1   20   32   14 o   35.192   5.6825   16.698   4.0384   19.941   5.4963   12.894   5.9534   40.618   6.7658   29.766   9.1316 10.85254 11.36498 
1 1 1   20   32   15 o   50.726   4.6571   32.209   3.9300   34.823   4.7009   26.140   7.1621   56.912   4.1300   44.540   8.3485 12.37186 9.314228 
1 1 1   20   32   16 o   40.805   4.9867   21.739   3.1762   22.947   3.6349   17.839   6.5315   46.293   3.9260   35.318   9.1682 10.97519 9.973387 
1 1 1   20   32   17 o   38.124   4.2677   14.982   2.9236   12.322   3.3610   23.250   5.9261   32.968   5.0975   43.280   6.8462 -10.31261 8.535481 
1 1 1   20   32   18 o   17.725   4.9899   3.1315   2.8245   5.4109   3.8725   0.5407   4.1285   20.363   7.3745   15.086   6.7242 5.277213 9.979824 
1 1 1   20   32   19 o   21.577   4.7122   6.1517   2.9484   10.213   3.6069  -2.0274   5.1185   28.545   6.4667   14.608   6.8558 13.93723 9.424459 
1 1 1   20   32   20 o   19.611   4.8162   4.5938   2.1081   4.3152   2.4330   5.4328   4.2224   18.828   5.8502   20.393   7.6524 -1.564775 9.632414 
1 1 1   20   32   21 o   33.842   4.1867   13.048   2.4048   12.192   2.7704   15.665   4.8432   33.295   4.1604   34.388   7.2666 -1.092960 8.373320 
1 1 1   20   33    0 o   33.679   5.0931   13.638   4.2589   13.638   4.2589   13.638   4.2589   33.679   7.2027   33.679   7.2027 -0.000000 0.000000 
1 1 1   20   33    1 o   64.079   3.8319   45.631   4.8367   45.571   6.3380   45.714   7.4841   64.612   4.9047   63.546   5.8887 1.065773 7.663736 
1 1 1   20   33    2 o   16.834   5.2018   0.5674   3.5067   3.1705   4.3515  -4.2539   5.9222   18.563   7.5196   15.106   7.1896 3.456358 10.40364 
1 1 1   20   33    3 o   31.751   6.1870   12.716   3.9451   10.063   4.9004   17.603   6.6506   27.676   8.2440   35.825   9.2278 -8.149437 12.37398 
1 1 1   20   33    4 o   14.523   4.7081  -1.6199   2.1659  -2.4847   2.3521   3.2025   5.5542   9.5169   4.5302   19.529   8.2548 -10.01206 9.416202 
1 1 1   20   33    5 o   69.022   3.9681   52.909   4.7534   52.220   5.5173   54.892   9.3626   70.126   3.9338   67.918   6.8926 2.208473 7.936209 
1 1 1   20   33    6 o   36.231   5.4098   14.536   3.4448   11.918   3.9888   22.217   6.8330   31.486   6.5512   40.977   8.6107 -9.491806 10.81954 
1 1 1   20   33    7 o   38.448   5.3298   18.635   3.2547   18.805   3.6686   18.009   7.0533   41.697   4.3991   35.198   9.7095 6.498848 10.65960 
1 1 1   20   33    8 o   20.635   5.0156   5.4431   2.6309   6.6853   3.0751   2.0509   5.0817   23.407   6.3910   17.863   7.7317 5.543688 10.03116 
1 1 1   20   33    9 o   46.656   4.2979   25.664   3.8644   26.858   4.9695   23.839   6.1465   49.064   5.0643   44.248   6.9455 4.815929 8.595719 
1 1 1   20   33   10 o   19.837   5.2937   4.4346   2.8997   2.8659   3.8526   6.4845   4.4039   17.416   7.0671   22.258   7.8835 -4.841576 10.58747 
1 1 1   20   33   11 o   21.270   4.7458   6.0277   2.4864   7.6436   2.9205   1.7723   4.7394   25.338   5.8729   17.203   7.4566 8.135349 9.491686 
1 1 1   20   33   12 o   27.778   4.7352   11.465   2.7789   13.892   3.1899   3.8270   5.6593   35.737   4.4630   19.819   8.3528 15.91762 9.470385 
1 1 1   20   33   13 o   15.439   4.6693   1.4535   2.2173   1.5995   2.4851   0.8836   4.9106   14.222   5.7149   16.656   7.3857 -2.434569 9.338572 
1 1 1   20   33   14 o   17.755   4.7783   3.5667   2.3299   4.1561   2.7782   2.1697   4.2772   18.598   6.2838   16.912   7.2001 1.685986 9.556580 
1 1 1   20   33   15 o   36.597   4.5506   17.327   2.8974   18.995   3.5188   13.814   5.1058   41.647   4.2246   31.548   8.0614 10.09858 9.101291 
1 1 1   20   33   16 o   18.893   4.6558   4.4985   2.4290   6.3447   2.9571   0.6691   4.2590   22.431   6.3214   15.355   6.8372 7.075732 9.311654 
1 1 1   20   33   17 o   65.579   3.1129   46.913   3.8019   45.996   4.6056   48.875   6.7358   65.707   3.5047   65.451   5.1457 0.2559662 6.225825 
1 1 1   20   33   18 o   21.411   5.4501   6.1921   2.9831   5.9120   4.0956   6.5085   4.3538   21.036   7.5872   21.786   7.8262 -0.7496738 10.90026 
1 1 1   20   33   19 o   26.720   4.7872   9.9128   2.6284   11.172   3.1748   7.1691   4.6862   31.170   5.0927   22.271   8.1077 8.899702 9.574465 
1 1 1   20   34    0 o   43.889   5.6535   23.240   6.3612   23.240   6.3612   23.240   6.3612   43.889   7.9953   43.889   7.9953 -0.000000 0.000000 
1 1 1   20   34    1 o   19.285   5.3877   3.9276   3.1966   1.6532   4.6807   5.9156   4.3760   17.033   7.3970   21.538   7.8354 -4.505432 10.77535 
1 1 1   20   34    2 o   16.944   4.8608   2.0599   2.8815   4.7432   3.6169  -2.6026   4.7675   19.815   7.1317   14.072   6.6066 5.743216 9.721539 
1 1 1   20   34    3 o   88.300   3.7053   87.766   6.5308   87.725   9.5173   87.802   8.9782   87.955   5.4103   88.645   5.0641 -0.6896667 7.410626 
1 1 1   20   34    4 o   40.074   5.2455   21.087   3.9042   24.261   5.0391   16.321   6.1752   46.200   5.4536   33.948   8.9622 12.25259 10.49109 
1 1 1   20   34    5 o   40.695   4.8452   19.791   3.7661   18.171   4.7820   22.437   6.1116   39.433   6.0634   41.957   7.5590 -2.523613 9.690402 
1 1 1   20   34    6 o   26.939   5.7552   8.9360   2.9376   8.1414   3.3042   11.932   6.4164   25.767   6.4262   28.110   9.5496 -2.342964 11.51050 
1 1 1   20   34    7 o   30.221   5.1998   11.549   3.1150   9.9129   4.2057   13.536   4.6362   27.712   7.4330   32.730   7.2734 -5.018776 10.39963 
1 1 1   20   34    8 o   14.301   4.5177   0.1476   2.4963   1.0302   2.8886  -2.4555   4.9609   14.110   5.9581   14.493   6.7926 -0.3838024 9.035338 
1 1 1   20   34    9 o   49.741   4.4170   30.583   3.5817   32.701   4.2215   25.142   6.7667   55.417   3.8088   44.065   7.9706 11.35249 8.833912 
1 1 1   20   34   10 f   16.161   4.9016   1.4650   2.8889   2.7214   3.9298  -0.0123   4.2613   17.272   7.0941   15.050   6.7659 2.222486 9.803244 
1 1 1   20   34   11 o   52.599   3.5493   29.234   3.4222   26.411   4.0282   36.557   6.4878   49.341   4.0820   55.857   5.8076 -6.515774 7.098628 
1 1 1   20   34   12 o   42.435   4.5043   22.708   3.3500   24.536   4.1235   19.161   5.7452   47.182   4.3698   37.688   7.8777 9.494026 9.008549 
1 1 1   20   34   13 o   41.653   4.6248   21.075   3.2175   20.829   3.7438   21.770   6.2931   43.516   4.3017   39.789   8.1885 3.727036 9.249643 
1 1 1   20   34   14 o   18.862   5.0901   4.2488   2.5224   4.3540   2.9402   3.9556   4.9093   18.801   6.4624   18.923   7.8659 -0.1218338 10.18018 
1 1 1   20   34   15 o   19.521   4.9867   4.2733   2.1803   3.7243   2.4699   6.2115   4.6409   17.660   5.9248   21.382   8.0228 -3.721874 9.973408 
1 1 1   20   34   16 o   24.193   4.8453   7.3023   2.2276   6.9373   2.5595   8.4422   4.5233   24.080   5.4421   24.306   8.0181 -0.2255173 9.690500 
1 1 1   20   34   17 f   15.190   4.3419   1.6561   2.3570   4.0414   2.8670  -3.3181   4.1402   18.044   6.3639   12.337   5.9085 5.707066 8.683891 
1 1 1   20   35    0 o   64.332   3.1229   43.757   5.6281   43.757   5.6281   43.757   5.6281   64.332   4.4164   64.332   4.4164 -0.000000 0.000000 
1 1 1   20   35    1 f   21.757   5.9859   5.9228   3.7239   7.2304   5.6349   4.9089   4.9620   23.076   8.7912   20.439   8.1265 2.637205 11.97186 
1 1 1   20   35    2 o   58.310   4.0632   39.052   4.6866   39.632   7.1642   38.618   6.1963   58.111   6.1642   58.508   5.2953 -0.3970642 8.126304 
1 1 1   20   35    3 o   34.999   5.2781   15.744   3.5883   14.110   5.0829   17.368   5.0663   32.678   7.8615   37.321   7.0448 -4.643787 10.55611 
1 1 1   20   35    4 o   41.669   5.3537   23.551   4.1336   30.151   5.4972   14.963   6.2704   51.535   5.3334   31.802   9.2847 19.73255 10.70750 
1 1 1   20   35    5 o   46.406   4.4118   24.717   4.0165   20.697   5.1151   31.181   6.4864   41.811   6.1169   51.000   6.3592 -9.189247 8.823651 
1 1 1   20   35    6 o   12.434   4.1930  -3.3075   2.8278  -3.6978   3.6337  -2.7082   4.5030   11.419   5.4849   13.450   6.3437 -2.031438 8.386041 
1 1 1   20   35    7 o   36.911   5.7749   16.022   4.2632   16.022   4.2632  ?   ?    36.911   5.7749  ?   ?       ?      ? 
1 1 1   20   35    8 o   17.833   4.9466   3.6483   2.5902   4.5948   2.9729   0.6660   5.2771   19.203   6.5003   16.462   7.4580 2.740404 9.893238 
1 1 1   20   35    9 o   35.220   4.8320   14.714   2.8681   13.799   3.2810   17.680   5.9054   35.135   4.6692   35.304   8.4612 -0.1688499 9.664034 
1 1 1   20   35   10 f   33.056   7.0532   12.680   3.1946   11.540   3.3034   29.129   12.548   31.742   5.2035   34.370   13.112 -2.627256 14.10641 
1 1 1   20   35   11 o   26.259   5.8476   9.9425   3.4283   10.169   4.5468   9.6448   5.2189   27.019   7.9120   25.499   8.6126 1.520464 11.69515 
1 1 1   20   35   12 o   42.849   4.5065   23.204   3.4360   25.656   4.3150   18.953   5.6803   48.135   4.4822   37.562   7.8195 10.57322 9.012974 
1 1 1   20   35   13 o   19.589   5.1496   4.7813   2.5819   4.5340   3.1276   5.3102   4.5746   19.020   6.6528   20.158   7.8623 -1.137514 10.29929 
1 1 1   20   35   14 o   38.397   4.2551   18.586   2.8187   19.939   3.4180   15.712   4.9830   42.701   4.0023   34.093   7.5104 8.607601 8.510280 
1 1 1   20   36    0 o   11.387   5.4955  -0.7563   5.2190  -0.7563   5.2190  -0.7563   5.2190   11.387   7.7718   11.387   7.7718 -0.000000 0.000000 
1 1 1   20   36    1 o   26.090   5.4183   9.7760   3.2217   6.4079   4.9928   12.179   4.2172   21.514   8.2522   30.666   7.0237 -9.151102 10.83658 
1 1 1   20   36    2 o   24.627   6.0841   8.8442   3.6778   10.711   5.6012   7.4291   4.8763   26.448   8.9225   22.807   8.2736 3.641319 12.16812 
1 1 1   20   36    3 o   19.692   5.4475   4.5546   3.4334   0.3317   5.3994   7.4212   4.4486   16.369   7.4545   23.016   7.9455 -6.646935 10.89498 
1 1 1   20   36    4 o   28.798   5.7835   11.745   3.4846   12.053   5.0477   11.464   4.8163   29.050   8.2821   28.546   8.0747 0.5039501 11.56694 
1 1 1   20   36    5 o   32.356   5.6299   14.626   3.6079   15.571   4.6713   13.229   5.6799   34.976   6.9242   29.736   8.8791 5.239462 11.25984 
1 1 1   20   36    6 o   36.341   7.4935   16.833   4.2979   14.375   4.5887   34.404   12.269   33.381   7.0874   39.301   13.205 -5.920326 14.98706 
1 1 1   20   36    7 o   19.041   5.7088   1.9564   3.9305   8.7380   6.2707  -2.4323   5.0445   23.783   9.2198   14.298   6.7348 9.485560 11.41762 
1 1 1   20   36    8 o   21.082   5.4618   5.6374   3.0447   3.7186   4.0216   8.2140   4.6603   18.189   7.2863   23.975   8.1386 -5.786095 10.92368 
1 1 1   20   36    9 o   37.026   4.6541   15.934   2.8821   14.829   3.2961   19.523   5.9402   36.510   4.5140   37.542   8.1404 -1.032345 9.308129 
1 1 1   20   36   10 o   23.142   5.6301   7.3641   2.9534   6.9001   3.4635   8.6006   5.6539   22.751   6.9620   23.532   8.8501 -0.7812061 11.26029 
1 1 1   20   36   11 o   17.576   4.9109   3.6370   2.5725   4.3773   3.1167   2.0545   4.5567   18.571   6.6266   16.581   7.2494 1.990608 9.821716 
1 1 1   20   37    0 o   14.437   6.0681   3.6155   4.2384   3.6155   4.2384   3.6155   4.2384   14.437   8.5815   14.437   8.5815 -0.000000 0.000000 
1 1 1   20   37    1 o   54.355   3.8003   34.489   4.1043   32.059   5.9661   36.672   5.6550   51.999   5.7367   56.711   4.9858 -4.711918 7.600506 
1 1 1   20   37    2 o   21.710   5.3335   5.7538   3.0840   10.511   4.6670   2.0662   4.1091   27.082   8.0409   16.337   7.0094 10.74552 10.66710 
1 1 1   20   37    3 o   46.458   4.7067   27.596   3.9616   36.800   5.5560   18.077   5.6503   56.895   4.8827   36.020   8.0480 20.87511 9.413363 
1 1 1   20   37    4 o   22.753   5.8029   6.8431   3.5826   12.038   5.5014   3.0181   4.7208   27.858   8.8224   17.648   7.5405 10.21026 11.60573 
1 1 1   20   37    5 o   23.849   5.7399   8.4149   3.2782   8.3344   4.6169   8.4967   4.6553   23.754   8.1006   23.944   8.1343 -0.1907711 11.47982 
1 1 1   20   37    6 o   39.468   6.2508   24.642   4.5062   25.890   5.2528   21.164   8.7690   46.567   5.6400   32.369   11.157 14.19819 12.50161 
1 1 1   21    0    0 o  242.188   3.7055  590.073   25.356  590.073   25.356  590.073   25.356  242.188   5.2403  242.188   5.2403 -0.000000 0.000000 
1 1 1   21    0    1 o   28.300   3.3567   8.6117   2.4860   8.6117   2.4860   8.6117   2.4860   28.300   4.7471   28.300   4.7471 -0.000000 0.000000 
1 1 1   21    0    2 o  162.351   2.5090  265.083   11.509  265.083   11.509  265.083   11.509  162.351   3.5483  162.351   3.5483 -0.000000 0.000000 
1 1 1   21    0    3 o   14.577   5.1201   3.1967   2.5297   3.1967   2.5297   3.1967   2.5297   14.577   7.2409   14.577   7.2409 -0.000000 0.000000 
1 1 1   21    0    4 o  161.959   2.5223  263.860   11.542  263.860   11.542  263.860   11.542  161.959   3.5670  161.959   3.5670 -0.000000 0.000000 
1 1 1   21    0    5 o   64.464   2.4528   42.092   4.4448   42.092   4.4448   42.092   4.4448   64.464   3.4687   64.464   3.4687 -0.000000 0.000000 
1 1 1   21    0    6 o   19.079   5.1616   5.0117   2.6160   5.0117   2.6160   5.0117   2.6160   19.079   7.2996   19.079   7.2996 -0.000000 0.000000 
1 1 1   21    0    7 o  108.877   1.9858  119.116   6.1063  119.116   6.1063  119.116   6.1063  108.877   2.8084  108.877   2.8084 -0.000000 0.000000 
1 1 1   21    0    8 o   64.208   2.1122   41.626   3.8181   41.626   3.8181   41.626   3.8181   64.208   2.9871   64.208   2.9871 -0.000000 0.000000 
1 1 1   21    0    9 o   38.170   2.4919   15.004   2.6473   15.004   2.6473   15.004   2.6473   38.170   3.5240   38.170   3.5240 -0.000000 0.000000 
1 1 1   21    0   10 o   63.751   2.3664   41.150   4.2422   41.150   4.2422   41.150   4.2422   63.751   3.3466   63.751   3.3466 -0.000000 0.000000 
1 1 1   21    0   11 o   12.119   5.1635   1.6298   3.1423   1.6298   3.1423   1.6298   3.1423   12.119   7.3023   12.119   7.3023 -0.000000 0.000000 
1 1 1   21    0   12 o   8.2408   3.7696   0.0927   1.9994   0.0927   1.9994   0.0927   1.9994   8.2408   5.3311   8.2408   5.3311 -0.000000 0.000000 
1 1 1   21    0   13 o  127.333   2.3522  163.240   8.4588  163.240   8.4588  163.240   8.4588  127.333   3.3265  127.333   3.3265 -0.000000 0.000000 
1 1 1   21    0   14 o   40.121   2.6570   16.614   2.9658   16.614   2.9658   16.614   2.9658   40.121   3.7575   40.121   3.7575 -0.000000 0.000000 
1 1 1   21    0   15 o   9.8551   4.2280   1.0083   2.1400   1.0083   2.1400   1.0083   2.1400   9.8551   5.9793   9.8551   5.9793 -0.000000 0.000000 
1 1 1   21    0   16 o   7.3869   3.5197  -0.7022   2.0432  -0.7022   2.0432  -0.7022   2.0432   7.3869   4.9776   7.3869   4.9776 -0.000000 0.000000 
1 1 1   21    0   17 o  102.205   2.7587  105.726   7.9497  105.726   7.9497  105.726   7.9497  102.205   3.9015  102.205   3.9015 -0.000000 0.000000 
1 1 1   21    0   18 o   58.773   2.8039   35.320   4.6180   35.320   4.6180   35.320   4.6180   58.773   3.9653   58.773   3.9653 -0.000000 0.000000 
1 1 1   21    0   19 o   16.057   5.2395   3.8726   2.6005   3.8726   2.6005   3.8726   2.6005   16.057   7.4098   16.057   7.4098 -0.000000 0.000000 
1 1 1   21    0   20 o   15.559   5.8861   3.6934   3.5000   3.6934   3.5000   3.6934   3.5000   15.559   8.3242   15.559   8.3242 -0.000000 0.000000 
1 1 1   21    0   21 o   14.574   5.4548   3.2433   2.9814   3.2433   2.9814   3.2433   2.9814   14.574   7.7142   14.574   7.7142 -0.000000 0.000000 
1 1 1   21    0   22 o   18.639   7.4720   5.2739   6.0028   5.2739   6.0028   5.2739   6.0028   18.639   10.567   18.639   10.567 -0.000000 0.000000 
1 1 1   21    0   23 o   13.598   4.8659   2.8375   2.3031   2.8375   2.3031   2.8375   2.3031   13.598   6.8814   13.598   6.8814 -0.000000 0.000000 
1 1 1   21    0   24 o   13.492   4.9421   2.7952   2.4081   2.7952   2.4081   2.7952   2.4081   13.492   6.9892   13.492   6.9892 -0.000000 0.000000 
1 1 1   21    0   25 o   5.9480   2.9840  -2.0400   1.9374  -2.0400   1.9374  -2.0400   1.9374   5.9480   4.2200   5.9480   4.2200 -0.000000 0.000000 
1 1 1   21    0   26 o   51.054   3.0733   27.122   4.3762   27.122   4.3762   27.122   4.3762   51.054   4.3463   51.054   4.3463 -0.000000 0.000000 
1 1 1   21    0   27 o   42.569   2.8761   18.937   3.4044   18.937   3.4044   18.937   3.4044   42.569   4.0674   42.569   4.0674 -0.000000 0.000000 
1 1 1   21    0   28 f   48.868   2.7999   24.766   3.8205   24.766   3.8205   24.766   3.8205   48.868   3.9596   48.868   3.9596 -0.000000 0.000000 
1 1 1   21    0   29 f   52.724   2.8168   28.823   4.1529   28.823   4.1529   28.823   4.1529   52.724   3.9835   52.724   3.9835 -0.000000 0.000000 
1 1 1   21    0   30 f   28.744   4.1773   9.5248   3.0018   9.5248   3.0018   9.5248   3.0018   28.744   5.9076   28.744   5.9076 -0.000000 0.000000 
1 1 1   21    0   31 o   10.667   4.5713   1.3519   2.4954   1.3519   2.4954   1.3519   2.4954   10.667   6.4648   10.667   6.4648 -0.000000 0.000000 
1 1 1   21    0   32 o   26.607   4.3668   8.4439   2.8550   8.4439   2.8550   8.4439   2.8550   26.607   6.1756   26.607   6.1756 -0.000000 0.000000 
1 1 1   21    0   33 o   8.7699   4.0258   0.2166   2.3095   0.2166   2.3095   0.2166   2.3095   8.7699   5.6934   8.7699   5.6934 -0.000000 0.000000 
1 1 1   21    0   34 o   16.286   5.7916   4.3862   3.2523   4.3862   3.2523   4.3862   3.2523   16.286   8.1905   16.286   8.1905 -0.000000 0.000000 
1 1 1   21    0   35 o   39.838   3.2486   17.114   3.5775   17.114   3.5775   17.114   3.5775   39.838   4.5941   39.838   4.5941 -0.000000 0.000000 
1 1 1   21    0   36 o   66.588   4.5852   49.639   8.4854   49.639   8.4854   49.639   8.4854   66.588   6.4845   66.588   6.4845 -0.000000 0.000000 
1 1 1   21    0   37 o   44.101   5.7394   23.505   6.4736   23.505   6.4736   23.505   6.4736   44.101   8.1167   44.101   8.1167 -0.000000 0.000000 
1 1 1   21    0   38 o   13.302   5.9059   2.4385   4.5157   2.4385   4.5157   2.4385   4.5157   13.302   8.3522   13.302   8.3522 -0.000000 0.000000 
1 1 1   21    0   39 o   14.647   6.0942   3.7183   4.2036   3.7183   4.2036   3.7183   4.2036   14.647   8.6184   14.647   8.6184 -0.000000 0.000000 
1 1 1   21    0   40 o   17.062   6.4465   5.5444   4.1940   5.5444   4.1940   5.5444   4.1940   17.062   9.1167   17.062   9.1167 -0.000000 0.000000 
1 1 1   21    1    0 o   87.040   1.9835   76.196   4.8719   76.196   4.8719   76.196   4.8719   87.040   2.8050   87.040   2.8050 -0.000000 0.000000 
1 1 1   21    1    1 o   79.121   2.1606   63.252   3.3716   64.628   4.4428   61.384   5.1774   80.184   2.7704   78.058   3.3164 2.125526 4.321282 
1 1 1   21    1    2 o   53.875   2.5830   29.523   2.7570   31.532   3.7378   27.127   4.0828   55.940   3.3409   51.809   3.9402 4.131058 5.165964 
1 1 1   21    1    3 o   65.885   2.4105   43.833   3.1650   39.434   4.4583   48.302   4.4940   62.522   3.5654   69.247   3.2449 -6.725502 4.820926 
1 1 1   21    1    4 o   78.117   2.5485   61.320   3.9080   62.940   6.1813   60.241   5.0441   78.909   3.9167   77.326   3.2616 1.583191 5.096930 
1 1 1   21    1    5 o   39.771   2.9343   16.000   2.3315   17.063   3.3442   14.995   3.2522   41.064   4.0720   38.479   4.2260 2.585049 5.868590 
1 1 1   21    1    6 o   42.216   2.8994   18.256   2.4088   21.719   3.3822   14.691   3.4315   46.381   3.6461   38.050   4.5091 8.331005 5.798800 
1 1 1   21    1    7 o   12.082   3.6139   0.1123   1.4804   0.4605   2.3329  -0.1224   1.9155   13.061   5.4253   11.104   4.7756 1.957280 7.227783 
1 1 1   21    1    8 o   39.471   2.6421   15.568   2.0421   16.554   3.2787   14.942   2.6101   40.447   4.0531   38.495   3.3903 1.951897 5.284115 
1 1 1   21    1    9 o   89.522   2.1328   80.198   3.7741   83.757   5.8518   77.663   4.9384   91.173   3.2092   87.871   2.8100 3.302422 4.265572 
1 1 1   21    1   10 o   49.470   3.0612   26.152   2.8406   20.208   4.5732   29.886   3.6246   44.503   5.1381   54.436   3.3293 -9.933060 6.122383 
1 1 1   21    1   11 o   70.877   2.9183   51.035   4.1274   53.053   5.7253   48.852   5.9555   72.378   3.9552   69.376   4.2922 3.002037 5.836620 
1 1 1   21    1   12 o   64.261   2.3730   41.734   3.0460   42.927   4.2442   40.467   4.3742   65.227   3.2534   63.295   3.4554 1.932159 4.746006 
1 1 1   21    1   13 o   75.515   2.3115   57.599   3.4880   55.455   4.9678   59.683   4.8983   74.110   3.3517   76.919   3.1841 -2.809441 4.622974 
1 1 1   21    1   14 o   69.140   2.3398   48.276   3.2318   51.233   4.5959   45.384   4.5455   71.251   3.2252   67.029   3.3907 4.222527 4.679595 
1 1 1   21    1   15 o   57.954   2.4282   34.085   2.7895   39.663   3.9745   28.671   3.9159   62.691   3.1699   53.216   3.6793 9.474773 4.856460 
1 1 1   21    1   16 o   41.504   2.8156   17.590   2.3185   16.494   3.4359   18.507   3.1416   40.263   4.2668   42.745   3.6748 -2.481792 5.631168 
1 1 1   21    1   17 o   23.090   4.0135   5.5909   1.8566   7.3785   2.7895   4.1691   2.4878   26.296   5.4838   19.885   5.8619 6.410503 8.027050 
1 1 1   21    1   18 o   59.730   2.9836   36.148   3.5392   34.311   4.6892   38.579   5.3949   58.030   4.0403   61.430   4.3911 -3.399841 5.967104 
1 1 1   21    1   19 o   55.885   3.5856   32.111   3.7279   31.928   4.5107   32.506   6.6215   55.950   4.0311   55.821   5.9310 0.1281509 7.171217 
1 1 1   21    1   20 o   60.343   3.3734   38.239   3.6115   39.213   4.2617   35.758   6.8025   62.150   3.4286   58.535   5.8106 3.615162 6.746730 
1 1 1   21    1   21 o   42.068   5.6260   21.376   4.3438   13.619   7.0501   26.122   5.5150   34.085   9.8109   50.051   5.5093 -15.96633 11.25195 
1 1 1   21    1   22 o   56.127   3.9552   33.425   4.1233   31.388   7.1837   34.427   5.0354   54.357   6.6079   57.898   4.3485 -3.541542 7.910385 
1 1 1   21    1   23 o   66.017   2.7117   44.732   3.5125   43.981   5.4996   45.249   4.5648   65.394   4.2050   66.641   3.4250 -1.246941 5.423306 
1 1 1   21    1   24 o   17.888   4.4076   2.1961   1.9790   5.6716   3.4099   0.4309   2.4302   22.718   6.8993   13.058   5.4870 9.659878 8.815188 
1 1 1   21    1   25 o   25.403   3.7948   7.0849   1.8641   6.2826   2.7483   7.7685   2.5368   23.889   5.8019   26.917   4.8929 -3.028051 7.589642 
1 1 1   21    1   26 o   28.772   3.9203   8.9279   2.2059   10.503   3.1936   7.4904   3.0507   31.585   5.0555   25.959   5.9929 5.626211 7.840508 
1 1 1   21    1   27 o   38.603   3.0412   15.701   2.2855   19.944   3.2620   11.609   3.2032   43.987   3.7079   33.219   4.8214 10.76888 6.082337 
1 1 1   21    1   28 o   47.808   2.8221   23.731   2.6868   26.362   3.8188   21.151   3.7808   50.525   3.7791   45.092   4.1924 5.433224 5.644251 
1 1 1   21    1   29 o   21.557   4.3472   5.2524   1.9641   5.2446   2.8528   5.2595   2.7081   21.531   6.2551   21.584   6.0387 -0.5321503E-01 8.694312 
1 1 1   21    1   30 o   21.821   4.2308   5.3749   1.9418   4.0079   2.7345   6.7653   2.7579   19.115   6.2342   24.527   5.7214 -5.412436 8.461661 
1 1 1   21    1   31 o   56.434   2.6671   33.208   3.0020   35.591   4.2191   30.765   4.2724   58.586   3.6007   54.282   3.9354 4.304371 5.334113 
1 1 1   21    1   32 o   35.502   3.3323   13.417   2.3567   15.174   3.4594   11.895   3.2193   37.722   4.5854   33.281   4.8365 4.440392 6.664662 
1 1 1   21    1   33 o   40.393   3.2319   17.481   2.6053   16.056   3.6450   18.970   3.7251   38.621   4.7189   42.165   4.4172 -3.544064 6.463745 
1 1 1   21    1   34 o   42.160   6.0159   20.039   5.0725   20.039   5.0725  ?   ?    42.160   6.0159  ?   ?       ?      ? 
1 1 1   21    1   35 o   12.345   3.9164  -0.8410   2.0861   1.0720   2.3363  -8.3642   4.6332   13.331   5.4717   11.358   5.6047 1.972740 7.832735 
1 1 1   21    1   36 o   11.513   3.8407  -1.3474   1.8749  -0.7587   2.0717  -4.0127   4.4079   10.278   4.6636   12.749   6.1036 -2.470996 7.681359 
1 1 1   21    1   37 o   28.367   5.1540   9.6132   2.6444   8.9159   3.0449   11.753   5.3341   27.583   5.7123   29.150   8.5805 -1.566948 10.30799 
1 1 1   21    1   38 o   25.963   5.9014   9.8705   3.6301   12.451   5.0311   7.0680   5.2430   29.660   8.2086   22.265   8.4808 7.394545 11.80270 
1 1 1   21    1   39 o   15.499   4.4296   2.2324   1.9286   2.5000   2.1727   1.2384   4.1872   15.201   5.5219   15.797   6.9277 -0.5960579 8.859192 
1 1 1   21    1   40 o   17.463   7.2764   0.0000   0.0000  ?   ?    3.2728   4.2167  ?   ?    17.463   7.2764      ?      ? 
1 1 1   21    2    0 f   34.249   3.3609   12.157   3.1853   12.157   3.1853   12.157   3.1853   34.249   4.7531   34.249   4.7531 -0.000000 0.000000 
1 1 1   21    2    1 f  100.060   2.1387  100.421   4.2320   98.635   5.5603  102.881   6.5245   99.048   2.8069  101.071   3.2277 -2.022392 4.277436 
1 1 1   21    2    2 o   71.312   2.3421   51.249   3.3390   53.101   4.7310   49.410   4.7132   72.605   3.2580   70.019   3.3656 2.585800 4.684229 
1 1 1   21    2    3 o   47.446   2.8089   22.757   2.4624   22.765   4.4264   22.753   2.9633   47.352   4.6739   47.539   3.1167 -0.1862831 5.617753 
1 1 1   21    2    4 o   70.503   2.4518   49.894   3.2726   50.869   5.6444   49.400   4.0165   70.925   3.9791   70.081   2.8657 0.8443375 4.903609 
1 1 1   21    2    5 o   44.671   3.0296   20.192   2.6305   20.333   4.2585   20.105   3.3450   44.729   4.7603   44.614   3.7489 0.1146927 6.059291 
1 1 1   21    2    6 o   22.024   4.0445   5.1298   1.7877   5.3109   2.7059   4.9896   2.3815   22.364   5.9457   21.685   5.4845 0.6790810 8.088963 
1 1 1   21    2    7 o   95.704   2.0891   91.340   3.9682   98.700   6.0776   85.870   5.2391   99.010   3.0692   92.397   2.8351 6.612984 4.178208 
1 1 1   21    2    8 o   76.850   2.1199   59.434   3.2082   59.512   4.9945   59.378   4.1859   76.850   3.2496   76.850   2.7234 -0.5874634E-03 4.239896 
1 1 1   21    2    9 o   56.721   2.3942   32.417   2.7084   32.836   3.9936   32.059   3.6854   57.044   3.5005   56.398   3.2674 0.6462212 4.788432 
1 1 1   21    2   10 o   22.062   3.8354   6.1733   1.7646   0.8052   3.6246   7.8408   2.0201   16.265   6.7598   27.859   3.6256 -11.59378 7.670751 
1 1 1   21    2   11 o   57.939   2.2384   33.949   2.5542   33.231   3.9509   34.465   3.3479   57.367   3.4435   58.511   2.8609 -1.143227 4.476895 
1 1 1   21    2   12 o  111.763   2.3197  126.050   5.1850  125.221   7.3124  126.889   7.3531  111.393   3.2822  112.134   3.2787 -0.7406845 4.639302 
1 1 1   21    2   13 o   15.050   3.7750   1.5897   1.4489   3.4096   2.3700   0.5036   1.8309   18.291   5.7905   11.810   4.8450 6.480724 7.550051 
1 1 1   21    2   14 o   54.811   2.2273   29.826   2.4137   33.455   3.7751   27.316   3.1393   57.567   3.2789   52.055   3.0153 5.511753 4.454554 
1 1 1   21    2   15 o   40.106   3.0973   16.999   2.3803   13.469   3.6832   19.531   3.1191   36.273   5.0771   43.940   3.5493 -7.666443 6.194654 
1 1 1   21    2   16 o   54.141   2.7058   30.402   2.8497   26.123   4.3789   33.546   3.7532   50.657   4.3222   57.626   3.2565 -6.969128 5.411636 
1 1 1   21    2   17 o   40.588   3.3754   17.180   2.6858   19.738   3.6626   14.203   3.9502   44.032   4.1590   37.143   5.3175 6.888992 6.750743 
1 1 1   21    2   18 o   32.346   3.4193   10.292   2.1196   9.2611   2.5956   12.356   3.6721   30.107   4.3107   34.585   5.3088 -4.478848 6.838541 
1 1 1   21    2   19 o   39.110   3.3545   15.435   2.5743   14.340   3.2888   17.168   4.1366   37.426   4.3938   40.794   5.0702 -3.368004 6.709080 
1 1 1   21    2   20 o   62.053   2.7541   39.131   3.2316   38.847   3.9663   39.689   5.5737   61.915   3.2030   62.191   4.4811 -0.2759056 5.508106 
1 1 1   21    2   21 o   15.329   4.1020   1.8533   1.7327   1.4367   2.4903   2.2443   2.4123   14.713   5.7863   15.945   5.8159 -1.232263 8.204002 
1 1 1   21    2   22 o   57.315   4.5586   36.368   4.9418   25.173   7.3270   45.712   6.6935   48.217   7.5979   66.413   5.0393 -18.19536 9.117151 
1 1 1   21    2   23 o   37.817   3.3943   15.240   2.4898   11.867   3.6757   18.099   3.3844   33.641   5.4630   41.992   4.0299 -8.350449 6.788567 
1 1 1   21    2   24 o   48.566   3.2411   25.253   3.0137   20.791   4.7314   28.300   3.9093   44.546   5.3106   52.586   3.7171 -8.039433 6.482240 
1 1 1   21    2   25 o   20.981   4.5321   4.9501   2.1302   3.0781   3.5698   5.9853   2.6546   18.636   7.0272   23.325   5.7251 -4.689529 9.064130 
1 1 1   21    2   26 o   81.250   2.7652   67.975   4.3297   68.642   7.1529   67.589   5.4394   81.229   4.4030   81.271   3.3464 -0.4231262E-01 5.530347 
1 1 1   21    2   27 o   23.176   4.2228   5.9891   1.9631   5.7242   2.6564   6.3079   2.9140   22.653   5.8302   23.699   6.1105 -1.046610 8.445661 
1 1 1   21    2   28 o   46.999   2.7583   22.907   2.5860   23.763   3.5784   21.971   3.7414   47.988   3.7284   46.009   4.0659 1.979115 5.516556 
1 1 1   21    2   29 o   38.757   3.1991   15.818   2.4793   15.889   3.4801   15.744   3.5331   38.866   4.4771   38.648   4.5709 0.2179718 6.398209 
1 1 1   21    2   30 o   16.317   4.4051   2.1472   2.1988   3.8798   2.5685  -2.6061   4.2543   18.803   6.0357   13.831   6.4181 4.971800 8.810297 
1 1 1   21    2   31 f   23.140   5.2709   5.8844   2.5416   5.3517   2.9665   7.3542   4.9279   21.601   6.4102   24.679   8.3690 -3.078064 10.54187 
1 1 1   21    2   32 o   40.906   3.8022   18.109   3.0246   17.586   3.8379   18.966   4.9136   40.519   4.7359   41.293   5.9497 -0.7739449 7.604457 
1 1 1   21    2   33 o   17.727   5.0332  -0.5989   2.3160  -2.4754   2.5478   8.3293   5.5575   10.089   4.7624   25.366   8.8686 -15.27672 10.06643 
1 1 1   21    2   34 o   28.395   7.0309   9.7798   3.9769   9.7798   3.9769  ?   ?    28.395   7.0309  ?   ?       ?      ? 
1 1 1   21    2   35 o   18.321   5.1488   2.8081   2.6306   1.8295   3.1408   5.1083   4.8152   15.626   6.3672   21.016   8.0932 -5.390113 10.29766 
1 1 1   21    2   36 o   22.322   5.2731   4.9230   2.4141   3.3941   2.7316   10.378   5.1599   17.374   6.2032   27.269   8.5289 -9.895231 10.54623 
1 1 1   21    2   37 o   39.725   4.6245   18.179   3.2461   17.203   3.8428   20.609   6.0649   39.462   4.8690   39.988   7.8636 -0.5262566 9.249016 
1 1 1   21    2   38 o   16.373   4.7232   1.8998   2.0569   1.0951   2.3190   4.8691   4.4544   13.040   5.4125   19.706   7.7422 -6.665213 9.446484 
1 1 1   21    2   39 f   15.107   4.3926   1.9590   2.0000   2.3998   2.2813   0.4948   4.1578   15.104   5.6332   15.111   6.7413 -0.7498741E-02 8.785113 
1 1 1   21    2   40 o   14.157   6.3701   0.0000   0.0000  ?   ?    0.2513   3.7855  ?   ?    14.157   6.3701      ?      ? 
1 1 1   21    3    0 o   43.901   3.7167   20.267   4.5045   20.267   4.5045   20.267   4.5045   43.901   5.2563   43.901   5.2563 -0.000000 0.000000 
1 1 1   21    3    1 o   29.739   4.1085   9.3425   2.2555   9.5847   2.7622   8.8579   3.9076   30.744   4.4922   28.735   6.8802 2.009399 8.216908 
1 1 1   21    3    2 o   37.475   3.7132   14.308   2.7820   14.034   3.8702   14.600   4.0018   37.110   5.2145   37.841   5.2877 -0.7306557 7.426310 
1 1 1   21    3    3 o   36.025   3.3250   13.435   2.3348   11.826   3.5990   14.604   3.0679   34.054   5.2843   37.996   4.0371 -3.942848 6.649971 
1 1 1   21    3    4 o   57.046   2.5414   32.556   2.7503   33.752   4.7424   31.950   3.3760   57.749   4.1061   56.344   2.9959 1.404858 5.082839 
1 1 1   21    3    5 o   35.293   2.9431   12.602   2.0706   11.271   2.8801   14.026   2.9790   33.348   4.3182   37.237   4.0001 -3.888378 5.886205 
1 1 1   21    3    6 o   51.809   2.4724   27.057   2.5597   28.660   3.6736   25.544   3.5687   53.306   3.4457   50.312   3.5466 2.994514 4.944820 
1 1 1   21    3    7 o   69.336   2.3213   48.441   3.2187   49.110   4.5925   47.795   4.5124   69.805   3.2895   68.866   3.2762 0.9392929 4.642666 
1 1 1   21    3    8 o   23.296   3.5388   5.6130   1.5817   6.5583   2.4746   4.9600   2.0567   24.927   5.1394   21.665   4.8660 3.262053 7.077505 
1 1 1   21    3    9 o   26.058   3.9186   6.1897   1.8665   10.533   3.4962   4.4583   2.2074   31.601   5.7438   20.515   5.3319 11.08630 7.837150 
1 1 1   21    3   10 o   43.622   2.4091   19.295   2.0817   18.482   3.1308   19.938   2.7870   42.765   3.6605   44.480   3.1329 -1.715096 4.818138 
1 1 1   21    3   11 o   17.779   3.7702   3.1742   1.4483   4.0797   2.2104   2.4929   1.9171   19.653   5.4416   15.906   5.2200 3.747799 7.540483 
1 1 1   21    3   12 o   29.967   3.2504   10.067   1.7492   6.1743   2.6719   12.986   2.3139   24.057   5.6445   35.878   3.2248 -11.82056 6.500717 
1 1 1   21    3   13 o  110.092   2.3208  122.281   5.1089  119.139   7.1418  125.574   7.3114  108.643   3.2868  111.541   3.2774 -2.898087 4.641652 
1 1 1   21    3   14 o   56.887   2.4796   32.460   2.6926   33.577   4.5792   31.869   3.3288   57.540   3.9792   56.234   2.9598 1.306614 4.959246 
1 1 1   21    3   15 o   70.606   2.4293   51.663   3.2340   46.369   5.4287   54.576   4.0265   67.591   4.0159   73.620   2.7346 -6.029251 4.858520 
1 1 1   21    3   16 o   19.291   4.1655   3.8879   1.7918   2.8561   2.6607   4.7441   2.4237   17.496   6.1346   21.087   5.6367 -3.590595 8.331025 
1 1 1   21    3   17 o   37.582   3.3042   14.255   2.3790   13.782   2.9457   15.142   4.0342   36.812   4.0010   38.352   5.2595 -1.539852 6.608366 
1 1 1   21    3   18 o   55.418   3.1112   31.223   3.4124   30.126   4.4799   32.740   5.2667   54.342   4.1219   56.494   4.6612 -2.152657 6.222343 
1 1 1   21    3   19 o   17.736   3.5486   2.6210   1.5995  -0.4503   2.1794   6.2068   2.3548   11.363   4.9904   24.110   5.0463 -12.74744 7.097134 
1 1 1   21    3   20 o   67.313   2.7082   46.212   3.5204   46.279   4.4407   46.098   5.7755   67.548   3.2871   67.078   4.3051 0.4697647 5.416494 
1 1 1   21    3   21 o   26.406   4.6327   7.8788   2.4256   8.8402   3.1072   6.3788   3.8811   28.660   5.6212   24.153   7.3655 4.506287 9.265470 
1 1 1   21    3   22 o   68.671   3.8337   51.150   4.8736   43.188   8.2659   55.393   6.0341   63.807   6.4772   73.535   4.1028 -9.728146 7.667332 
1 1 1   21    3   23 o   20.692   3.9070   4.7303   1.6718   5.6247   2.2418   3.6101   2.5091   22.822   5.0462   18.563   5.9662 4.259031 7.814056 
1 1 1   21    3   24 o   36.346   4.3239   12.766   2.5677   11.626   2.8806   17.174   5.6645   33.577   4.2896   39.114   7.5089 -5.537579 8.647735 
1 1 1   21    3   25 o   22.670   4.8334   6.1023   2.3305   7.0385   2.6405   2.8027   4.9571   25.419   5.3611   19.922   8.0441 5.497190 9.666880 
1 1 1   21    3   26 o   55.473   4.0916   33.422   4.3251   34.798   5.4428   31.064   7.1245   57.656   4.7200   53.290   6.6847 4.366100 8.183107 
1 1 1   21    3   27 o   24.614   5.6155   6.9964   3.1196   6.6008   5.0011   7.2483   3.9913   24.178   8.4169   25.050   7.4357 -0.8715496 11.23094 
1 1 1   21    3   28 o   39.899   4.3481   17.564   3.3418   20.706   4.7475   14.478   4.7048   44.054   5.3884   35.744   6.8257 8.309765 8.696207 
1 1 1   21    3   29 o   46.276   4.0513   23.269   3.7470   23.915   5.2657   22.607   5.3331   47.008   5.6009   45.544   5.8550 1.464073 8.102517 
1 1 1   21    3   30 o   32.986   4.8843   13.672   3.0391   16.420   3.7835   8.6762   5.1020   39.326   4.8105   26.646   8.5020 12.67980 9.768566 
1 1 1   21    3   31 o   20.318   4.5364   4.7471   2.4362   7.2931   2.9743  -0.4427   4.2466   25.284   5.9703   15.352   6.8317 9.932003 9.072821 
1 1 1   21    3   32 o   27.376   4.9201   8.9932   2.6211   9.1797   3.2367   8.6378   4.4674   28.349   5.9033   26.404   7.8727 1.945669 9.840125 
1 1 1   21    3   33 o   17.397   4.7048   2.9686   2.2526   3.5315   2.7155   1.7264   4.0339   17.954   6.2067   16.839   7.0724 1.114517 9.409665 
1 1 1   21    3   34 o   20.677   7.0735   4.9917   3.5203   4.9917   3.5203  ?   ?    20.677   7.0735  ?   ?       ?      ? 
1 1 1   21    3   35 o   19.557   5.2645   3.5371   2.7045   2.1107   3.2531   6.7294   4.8666   16.116   6.5128   22.997   8.2730 -6.881197 10.52896 
1 1 1   21    3   36 o   23.227   5.3455   6.1663   2.5815   4.9283   3.0040   9.6617   5.0477   20.109   6.5342   26.345   8.4617 -6.236731 10.69091 
1 1 1   21    3   37 o   27.787   5.9410   10.736   3.6852   12.861   5.0812   8.3768   5.3527   31.024   8.1018   24.549   8.6917 6.474976 11.88210 
1 1 1   21    3   38 o   13.180   4.1396   0.2599   2.0939   1.1664   2.3956  -2.6742   4.3101   13.265   5.5032   13.095   6.1856 0.1694269 8.279243 
1 1 1   21    3   39 o   25.082   5.2981   8.8547   2.9631   10.213   3.7730   6.6684   4.7865   28.257   6.7574   21.907   8.1618 6.350945 10.59615 
1 1 1   21    4    0 o   60.267   3.0813   37.127   5.1973   37.127   5.1973   37.127   5.1973   60.267   4.3575   60.267   4.3575 -0.000000 0.000000 
1 1 1   21    4    1 o   80.289   2.8655   65.078   4.5963   62.148   6.3253   68.357   6.6903   78.382   4.0349   82.196   4.0697 -3.813911 5.730927 
1 1 1   21    4    2 o   70.755   2.5815   50.416   3.5899   51.204   5.6429   49.880   4.6529   71.159   3.9650   70.351   3.3069 0.8073196 5.163049 
1 1 1   21    4    3 o   14.419   4.0883   0.9491   1.8440  -0.3396   2.8007   1.9354   2.4501   13.194   5.7257   15.643   5.8372 -2.449205 8.176613 
1 1 1   21    4    4 o  131.920   2.6308  172.959   6.8259  190.855   10.874  161.321   8.7688  137.375   3.9578  126.464   3.4669 10.91097 5.261504 
1 1 1   21    4    5 o   45.127   2.9104   20.009   2.5644   18.019   3.2321   23.390   4.2129   42.225   3.8272   48.030   4.3857 -5.804981 5.820822 
1 1 1   21    4    6 o   51.765   2.6815   26.795   2.6851   26.003   3.3691   28.173   4.4453   50.791   3.3167   52.740   4.2144 -1.948803 5.362974 
1 1 1   21    4    7 o   49.055   2.8850   24.218   2.7404   23.817   3.4540   24.900   4.5021   48.580   3.5550   49.529   4.5449 -0.9493370 5.770079 
1 1 1   21    4    8 o  106.967   2.5316  114.318   5.2968  110.065   6.7596  121.085   8.5258  104.508   3.2340  109.425   3.8957 -4.917580 5.063148 
1 1 1   21    4    9 o   61.628   2.6530   38.034   3.2048   40.160   5.1231   36.667   4.1077   62.972   4.0677   60.285   3.4069 2.687706 5.306002 
1 1 1   21    4   10 o   33.359   2.9641   11.208   1.9602   9.2910   2.6634   13.473   2.8955   30.244   4.4031   36.473   3.9694 -6.229042 5.928174 
1 1 1   21    4   11 o   68.451   2.3424   47.393   3.1995   49.715   4.4563   44.922   4.5965   70.212   3.1735   66.691   3.4461 3.520645 4.684739 
1 1 1   21    4   12 f   20.936   3.9361   4.6534   1.6958   3.7361   2.3973   5.5721   2.3991   18.987   5.7885   22.884   5.3352 -3.897146 7.872178 
1 1 1   21    4   13 o   52.822   3.0252   28.507   3.1765   30.491   4.3676   26.278   4.6283   54.840   3.9821   50.803   4.5551 4.037201 6.050321 
1 1 1   21    4   14 o   92.056   2.5553   86.401   4.6321   81.594   7.0904   89.980   6.1181   89.699   3.9523   94.412   3.2401 -4.712662 5.110682 
1 1 1   21    4   15 o   54.809   2.5938   30.129   2.8289   33.495   4.2687   27.493   3.7774   57.504   3.7116   52.113   3.6242 5.390892 5.187621 
1 1 1   21    4   16 o   26.781   3.5085   7.5320   1.8074   7.0221   2.4584   8.1319   2.6664   25.786   4.9434   27.777   4.9802 -1.991611 7.017065 
1 1 1   21    4   17 o   47.511   2.6372   22.777   2.4958   21.434   3.3503   24.453   3.7409   45.963   3.6446   49.060   3.8127 -3.096977 5.274437 
1 1 1   21    4   18 o   46.132   3.2719   21.919   2.9823   22.454   3.9545   21.214   4.5412   46.885   4.2172   45.379   5.0037 1.506672 6.543851 
1 1 1   21    4   19 o   32.001   3.7961   11.222   2.1542   11.983   2.6168   9.6195   3.7948   34.307   3.8137   29.694   6.5649 4.612904 7.592224 
1 1 1   21    4   20 o   21.588   3.9114   5.4531   1.8776   7.3892   2.2993   1.5778   3.2530   26.852   4.2815   16.323   6.5471 10.52942 7.822781 
1 1 1   21    4   21 o   96.822   3.9896   95.860   7.7257   95.860   7.7257  ?   ?    96.822   3.9896  ?   ?       ?      ? 
1 1 1   21    4   22 o   52.449   4.3768   28.576   3.8974   28.136   4.4560   30.008   8.0395   52.347   4.2563   52.551   7.6491 -0.2048645 8.753584 
1 1 1   21    4   23 o   52.363   3.2900   28.563   3.4234   30.258   4.6847   26.620   5.0152   54.164   4.3245   50.562   4.9594 3.602234 6.580035 
1 1 1   21    4   24 o   32.514   4.2908   11.295   2.3999   11.160   2.7900   11.680   4.7059   32.906   4.2393   32.122   7.4613 0.7837372 8.581512 
1 1 1   21    4   25 o   43.060   3.4064   18.874   2.7441   17.999   3.3072   20.808   4.9165   41.800   3.9560   44.321   5.5465 -2.521126 6.812707 
1 1 1   21    4   26 o   18.969   4.7033   3.8283   2.2781   5.0545   2.5736  -0.6109   4.8968   21.351   5.8542   16.588   7.3628 4.762787 9.406555 
1 1 1   21    4   27 o   13.089   4.1854  -0.2671   1.8341   0.1990   1.9903  -2.8914   4.7225   11.559   4.9162   14.618   6.7751 -3.058995 8.370817 
1 1 1   21    4   28 o   19.143   4.7299   3.9408   2.3732   5.3933   2.7100  -0.8384   4.9157   21.938   6.0038   16.347   7.3103 5.590860 9.459769 
1 1 1   21    4   29 o   25.155   5.7204   7.4932   3.2166   7.2562   4.1177   7.8643   5.1523   24.766   7.5937   25.544   8.5574 -0.7781696 11.44084 
1 1 1   21    4   30 o   65.248   3.4168   45.122   4.4360   39.324   6.1211   51.536   6.4379   60.672   5.0444   69.825   4.6101 -9.153103 6.833671 
1 1 1   21    4   31 o   33.812   5.3732   13.083   3.5227   18.357   5.6534   9.7350   4.5040   39.358   7.4529   28.266   7.7421 11.09163 10.74645 
1 1 1   21    4   32 o   16.468   5.1116   0.4455   3.2332   0.6743   4.5997   0.2221   4.5456   16.696   7.2919   16.239   7.1653 0.4568920 10.22314 
1 1 1   21    4   33 o   19.447   5.0703   3.5699   2.5975   1.8885   3.2832   6.3833   4.2470   16.026   6.5168   22.868   7.7693 -6.841534 10.14054 
1 1 1   21    4   34 o   33.442   7.9694   14.103   5.2620   14.103   5.2620  ?   ?    33.442   7.9694  ?   ?       ?      ? 
1 1 1   21    4   35 o   27.491   5.3157   9.9553   2.9258   10.584   3.4548   8.3612   5.5015   30.109   5.9490   24.873   8.8112 5.235533 10.63144 
1 1 1   21    4   36 o   21.312   5.3361   5.3451   2.5582   4.8708   2.9365   6.8381   5.2101   20.009   6.4567   22.615   8.4975 -2.606508 10.67227 
1 1 1   21    4   37 o   28.778   5.3219   10.291   2.8390   9.6976   3.3025   11.970   5.5568   28.537   5.9785   29.019   8.8062 -0.4822693 10.64387 
1 1 1   21    4   38 o   15.054   4.5259   1.4639   2.0967   1.2358   2.4044   2.1878   4.2839   13.376   5.5290   16.732   7.1671 -3.355922 9.051884 
1 1 1   21    4   39 o   25.584   5.2450   9.4011   3.1260   12.186   4.0281   5.1845   4.9568   31.010   6.6855   20.159   8.0835 10.85085 10.48993 
1 1 1   21    5    0 o   22.624   5.5460   6.7700   3.1959   6.7700   3.1959   6.7700   3.1959   22.624   7.8432   22.624   7.8432 -0.000000 0.000000 
1 1 1   21    5    1 o   33.705   4.7640   13.323   2.8481   8.7076   5.1645   15.339   3.4141   28.514   8.4571   38.896   4.3887 -10.38288 9.528015 
1 1 1   21    5    2 o   14.911   4.4207   0.6289   2.1240  -0.8988   3.9023   1.2721   2.5320   15.109   6.6564   14.712   5.8191 0.3966255 8.841347 
1 1 1   21    5    3 o   28.525   3.8418   8.2150   2.1277   11.019   3.2955   6.2109   2.7862   32.897   5.0088   24.153   5.8265 8.743895 7.683543 
1 1 1   21    5    4 o   76.446   2.3343   58.872   3.5660   58.222   4.9317   59.586   5.1622   76.014   3.2439   76.878   3.3574 -0.8646240 4.668550 
1 1 1   21    5    5 o   23.758   4.0793   6.2571   1.9069   7.2177   2.4132   4.6604   3.1113   26.256   4.7718   21.260   6.6175 4.995779 8.158526 
1 1 1   21    5    6 o   86.224   2.5484   74.568   4.2725   73.047   5.4147   77.078   6.9547   85.155   3.1793   87.293   3.9835 -2.137177 5.096732 
1 1 1   21    5    7 o   56.024   3.5834   28.842   3.2130   26.960   3.5459   37.481   7.5956   51.700   3.4293   60.349   6.2931 -8.649109 7.166783 
1 1 1   21    5    8 o   87.059   2.7638   76.652   4.8115   74.770   6.7487   78.598   6.8617   85.968   3.9251   88.151   3.8920 -2.182175 5.527597 
1 1 1   21    5    9 o   20.438   3.8671   4.3658   1.6302   3.3962   2.2322   5.4740   2.3865   18.178   5.5946   22.698   5.3402 -4.520267 7.734133 
1 1 1   21    5   10 o   36.332   2.9988   13.687   2.1023   9.5956   2.9673   17.810   2.9789   30.680   4.8359   41.983   3.5477 -11.30315 5.997665 
1 1 1   21    5   11 o   38.315   2.7370   14.675   2.0780   12.187   2.7827   17.811   3.1242   34.673   4.0128   41.957   3.7232 -7.283756 5.474010 
1 1 1   21    5   12 o   44.661   2.8631   20.341   2.5204   19.519   3.8635   20.951   3.3255   43.813   4.4091   45.510   3.6536 -1.696735 5.726157 
1 1 1   21    5   13 f   13.660   3.8044   1.1235   1.5335   1.3562   2.1183   0.8672   2.2228   13.948   5.3687   13.371   5.3916 0.5773172 7.608719 
1 1 1   21    5   14 o   65.993   2.9275   43.889   3.8393   41.365   5.0960   47.203   5.8385   63.851   3.9905   68.134   4.2846 -4.282097 5.855070 
1 1 1   21    5   15 o   25.698   3.6170   6.9742   1.7909   6.6603   2.4550   7.3313   2.6183   25.076   5.0725   26.321   5.1576 -1.245295 7.234058 
1 1 1   21    5   16 o   69.673   2.3738   49.286   3.2923   51.514   4.5109   46.746   4.8161   71.410   3.1585   67.936   3.5446 3.473961 4.747645 
1 1 1   21    5   17 f   19.585   4.1654   3.9935   1.8625   2.1678   2.7271   5.5893   2.5496   16.376   6.1489   22.793   5.6209 -6.417053 8.330894 
1 1 1   21    5   18 o   90.106   2.8478   82.191   5.1132   74.670   6.9008   91.347   7.6142   85.566   4.0324   94.645   4.0225 -9.079025 5.695684 
1 1 1   21    5   19 o   43.372   3.0791   18.988   2.5313   18.417   3.0984   20.133   4.3894   42.559   3.6401   44.185   4.9671 -1.625336 6.158148 
1 1 1   21    5   20 o   25.231   3.6632   6.9479   1.7980   8.3058   2.4113   5.2475   2.6982   28.468   4.2351   21.994   5.9784 6.474354 7.326465 
1 1 1   21    5   21 o   30.374   5.6477   8.4801   2.7530   7.4431   3.0007   13.995   6.9197   26.169   5.8775   34.578   9.6458 -8.408503 11.29538 
1 1 1   21    5   22 o   21.809   6.1282   5.1821   2.7831   5.1821   2.7831  ?   ?    21.809   6.1282  ?   ?       ?      ? 
1 1 1   21    5   23 o   18.509   4.7502   3.0969   2.2763   2.2646   3.0364   4.1648   3.4395   16.810   6.4390   20.208   6.9854 -3.397993 9.500318 
1 1 1   21    5   24 f   30.147   4.1647   10.130   2.2979   10.776   2.8134   8.8335   3.9829   32.299   4.3552   27.995   7.1000 4.303885 8.329342 
1 1 1   21    5   25 o   75.053   2.8159   59.751   4.0464   65.159   5.1908   51.374   6.4603   79.889   3.2488   70.218   4.6002 9.671776 5.631726 
1 1 1   21    5   26 o   29.432   4.1739   9.9823   2.3341   11.761   3.0148   7.3202   3.6878   33.570   4.4904   25.294   7.0371 8.275866 8.347745 
1 1 1   21    5   27 o   44.611   3.7761   21.856   3.2300   24.550   4.2131   18.015   5.0307   48.515   4.3420   40.707   6.1792 7.808205 7.552188 
1 1 1   21    5   28 o   22.721   4.5691   5.4805   2.2070   3.6767   2.8503   8.1811   3.4877   18.672   6.3649   26.770   6.5571 -8.098059 9.138259 
1 1 1   21    5   29 o   40.804   3.8099   17.434   2.9129   16.517   3.5156   19.442   5.2025   39.613   4.4374   41.994   6.1943 -2.380707 7.619709 
1 1 1   21    5   30 o   28.364   4.9170   9.0809   2.7214   7.7190   3.4662   11.269   4.3938   25.790   6.6714   30.938   7.2248 -5.148283 9.833909 
1 1 1   21    5   31 o   38.651   4.2740   16.767   3.1116   16.939   3.9641   16.490   5.0222   39.699   4.9926   37.603   6.9385 2.096012 8.548044 
1 1 1   21    5   32 o   22.849   5.5480   5.5326   3.0903   9.5208   5.0356   3.1231   3.9140   27.309   8.4025   18.390   7.2472 8.919405 11.09609 
1 1 1   21    5   33 o   26.367   6.2181   9.3293   4.2347   12.676   5.4359   4.1633   6.7539   31.243   8.4823   21.491   9.0944 9.752283 12.43617 
1 1 1   21    5   35 o   18.199   4.7976   2.5407   2.9727  -5.4829   5.0638   6.7598   3.6720   13.175   6.3637   23.222   7.1813 -10.04720 9.595207 
1 1 1   21    5   36 f   26.561   4.4121   9.5253   2.7400   14.220   3.5257   2.3657   4.3541   35.773   4.9279   17.349   7.3199 18.42345 8.824134 
1 1 1   21    5   37 o   14.639   4.3447   1.0218   2.2726   2.7273   3.0213  -1.2006   3.4488   16.451   6.3951   12.827   5.8830 3.624548 8.689432 
1 1 1   21    5   38 o   33.850   5.5996   16.065   3.7630   13.018   5.6289   18.527   5.0600   29.463   8.8476   38.237   6.8659 -8.773911 11.19913 
1 1 1   21    5   39 f   22.099   4.6872   5.5846   2.2189   3.6210   2.7305   9.4025   3.8075   17.456   6.2051   26.742   7.0269 -9.286270 9.374473 
1 1 1   21    6    0 o   25.934   5.1242   8.2164   3.2489   8.2164   3.2489   8.2164   3.2489   25.934   7.2466   25.934   7.2466 -0.000000 0.000000 
1 1 1   21    6    1 o   19.732   4.9343   3.4778   2.0094   2.9853   4.9634   3.5743   2.1975   20.895   8.1814   18.569   5.5185 2.326160 9.868625 
1 1 1   21    6    2 o   71.743   3.1842   50.464   4.0504   56.090   7.9951   48.521   4.6979   74.116   5.3936   69.369   3.3862 4.746803 6.368436 
1 1 1   21    6    3 o   36.329   3.1053   13.329   2.2328   13.745   3.4352   13.026   2.9380   36.784   4.6693   35.874   4.0949 0.9107399 6.210575 
1 1 1   21    6    4 o   57.996   2.7077   34.192   3.0757   32.967   4.8194   35.033   3.9950   57.049   4.2239   58.944   3.3888 -1.894585 5.415314 
1 1 1   21    6    5 o   43.705   3.0202   20.060   2.5254   22.532   3.2695   16.406   3.9762   47.262   3.4589   40.147   4.9521 7.115021 6.040473 
1 1 1   21    6    6 o   84.294   2.5226   70.991   4.1257   68.816   5.1992   74.690   6.7800   82.655   3.1451   85.932   3.9450 -3.277344 5.045246 
1 1 1   21    6    7 o   65.779   3.9973   47.797   4.6385   53.120   5.6030   36.202   8.2693   72.475   3.8655   59.084   6.9980 13.39105 7.994609 
1 1 1   21    6    8 f   68.071   2.5230   46.012   3.3865   51.416   5.3532   42.406   4.3728   71.311   3.7534   64.830   3.3725 6.480629 5.045943 
1 1 1   21    6    9 o   41.209   2.7459   17.088   2.2556   15.913   3.0421   18.522   3.3615   39.652   3.8361   42.767   3.9301 -3.115406 5.491874 
1 1 1   21    6   10 o   59.792   2.3336   36.089   2.7891   36.339   3.8878   35.823   4.0033   60.016   3.2390   59.568   3.3603 0.4473267 4.667192 
1 1 1   21    6   11 o   24.339   3.7071   6.2697   1.7490   6.7035   2.5509   5.8848   2.4027   25.145   5.2442   23.534   5.2411 1.611757 7.414237 
1 1 1   21    6   12 o   39.305   2.8418   15.647   2.2324   16.190   3.2323   15.152   3.0868   39.952   4.0453   38.657   3.9925 1.294819 5.683670 
1 1 1   21    6   13 f   78.491   2.5757   62.554   3.9833   61.063   6.1458   63.634   5.2306   77.597   3.9601   79.384   3.2945 -1.786736 5.151317 
1 1 1   21    6   14 o  102.750   2.6586  107.280   5.2659  108.169   6.6363  105.769   8.6531  103.509   3.2056  101.991   4.2421 1.518349 5.317113 
1 1 1   21    6   15 o   61.175   2.7161   37.112   3.1763   35.198   3.9064   40.846   5.4565   59.012   3.3098   63.338   4.3074 -4.326309 5.432216 
1 1 1   21    6   16 o   34.853   3.0670   12.633   2.0936   14.290   2.8262   10.619   3.1166   37.519   3.7664   32.187   4.8415 5.332222 6.133983 
1 1 1   21    6   17 o   35.666   3.2316   12.926   2.2937   14.846   3.4108   11.340   3.0991   38.080   4.4784   33.251   4.6602 4.829643 6.463260 
1 1 1   21    6   18 o   36.980   3.4067   14.609   2.3392   15.760   2.8961   12.448   3.9676   39.372   3.6778   34.587   5.7356 4.785076 6.813492 
1 1 1   21    6   19 o   52.800   2.9823   29.465   2.9665   31.785   3.7203   25.413   4.9157   55.976   3.3231   49.623   4.9530 6.353294 5.964506 
1 1 1   21    6   20 o   24.320   4.2606   6.4360   2.0503   6.5494   3.1101   6.3489   2.7267   24.455   6.3163   24.185   5.7199 0.2703514 8.521295 
1 1 1   21    6   21 o   60.104   3.1711   36.595   3.7145   34.747   4.6992   39.670   6.0641   58.274   4.0320   61.933   4.8956 -3.659016 6.342245 
1 1 1   21    6   22 o   20.567   5.2948   3.8317   2.1032   3.9140   2.2286   3.1622   6.3596   19.085   5.5234   22.049   9.0350 -2.964041 10.58955 
1 1 1   21    6   23 o   17.698   4.5905   2.7195   2.2109   4.0937   3.0039   1.0952   3.2658   19.776   6.5341   15.620   6.4495 4.155993 9.180964 
1 1 1   21    6   24 o   29.048   4.7936   9.4971   2.7819   6.7425   3.9038   12.339   3.9652   24.521   7.3691   33.575   6.1328 -9.053680 9.587232 
1 1 1   21    6   25 o   44.449   3.2532   21.369   2.7294   23.488   3.4591   17.873   4.4429   47.830   3.6160   41.068   5.4092 6.762329 6.506492 
1 1 1   21    6   26 o   26.136   4.7772   7.7754   2.5297   8.8817   3.6218   6.7217   3.5348   27.998   6.5732   24.273   6.9341 3.725315 9.554501 
1 1 1   21    6   27 o   26.353   4.8921   8.1167   2.7130   5.3272   3.9703   10.560   3.7157   22.008   7.5120   30.698   6.2690 -8.689634 9.784184 
1 1 1   21    6   28 o   13.475   4.0885   0.0567   2.0506   1.4632   2.5633  -2.4438   3.4177   14.633   5.8337   12.318   5.7299 2.314691 8.177012 
1 1 1   21    6   29 o   24.335   4.6737   7.0588   2.4594   9.2141   3.2620   4.2198   3.7437   28.631   5.8983   20.039   7.2514 8.592476 9.347342 
1 1 1   21    6   30 o   21.780   4.9419   5.3688   2.5168   7.0361   3.5273   3.6397   3.5921   24.523   6.9017   19.038   7.0750 5.485592 9.883783 
1 1 1   21    6   31 o   42.248   3.7733   19.700   3.1162   23.430   4.3280   15.685   4.4904   46.896   4.6145   37.599   5.9714 9.296886 7.546594 
1 1 1   21    6   32 o   16.352   4.8938   1.2186   2.5817   2.5169   4.6243   0.6307   3.1119   18.405   7.6413   14.300   6.1164 4.104946 9.787698 
1 1 1   21    6   33 o   12.801   5.7278  -0.5933   3.0214  -0.5933   3.0214  ?   ?    12.801   5.7278  ?   ?       ?      ? 
1 1 1   21    6   34 f   19.492   5.3142   3.9668   2.9137   4.6273   4.4231   3.4604   3.8726   20.406   7.7845   18.578   7.2364 1.827921 10.62849 
1 1 1   21    6   35 o   16.015   4.4602   1.4280   2.2902  -1.2146   3.0831   4.6809   3.4207   12.216   5.5858   19.815   6.9550 -7.598866 8.920378 
1 1 1   21    6   36 o   13.850   4.4271  -0.4749   2.5821  -1.7137   4.2735   0.2375   3.2405   13.902   6.4438   13.798   6.0725 0.1036406 8.854290 
1 1 1   21    6   37 o   15.479   4.6553   1.1964   2.6578  -1.4947   4.1090   3.1323   3.4851   13.655   6.3253   17.303   6.8323 -3.647503 9.310690 
1 1 1   21    6   39 o   14.885   4.5789   0.6120   2.6636  -1.8068   3.7880   2.9775   3.7461   12.741   5.9649   17.028   6.9487 -4.287014 9.157750 
1 1 1   21    7    0 o   26.464   5.1874   8.5368   3.3544   8.5368   3.3544   8.5368   3.3544   26.464   7.3361   26.464   7.3361 -0.000000 0.000000 
1 1 1   21    7    1 o   49.362   3.0986   24.712   3.0493   22.212   4.2641   27.329   4.3625   46.778   4.5578   51.946   4.1990 -5.167595 6.197196 
1 1 1   21    7    2 o   62.299   2.8504   39.287   3.5486   37.384   5.0107   41.202   5.0263   60.769   4.1228   63.830   3.9372 -3.061707 5.700783 
1 1 1   21    7    3 o   40.911   3.0758   17.065   2.4617   16.475   3.8711   17.466   3.1897   40.252   4.8086   41.570   3.8365 -1.318623 6.151538 
1 1 1   21    7    4 f   61.761   2.6937   38.733   3.2545   37.632   5.1285   39.476   4.2112   60.951   4.2070   62.571   3.3651 -1.619862 5.387317 
1 1 1   21    7    5 o   34.327   3.8603   12.358   2.5532   13.649   3.4809   10.853   3.7564   36.639   4.7503   32.015   6.0863 4.624058 7.720603 
1 1 1   21    7    6 o   63.424   3.6313   42.755   3.7308   44.103   4.2301   38.034   7.9159   66.153   3.1972   60.696   6.5209 5.456821 7.262557 
1 1 1   21    7    7 o   64.566   4.1371   47.446   4.5318   53.354   5.3947   33.280   8.3530   72.650   3.7128   56.482   7.3944 16.16738 8.274180 
1 1 1   21    7    8 o   63.759   2.5388   40.337   3.1699   37.661   4.0342   44.656   5.1248   61.096   3.3015   66.421   3.8578 -5.324608 5.077675 
1 1 1   21    7    9 o   27.794   3.3047   8.1179   1.7625   9.7275   2.4621   6.4262   2.5242   30.983   3.9732   24.604   5.2817 6.379093 6.609333 
1 1 1   21    7   10 o   77.428   2.2961   60.474   3.5550   59.260   4.9754   61.740   5.0815   76.635   3.2462   78.222   3.2481 -1.586723 4.592156 
1 1 1   21    7   11 o   31.002   3.5733   9.9646   2.1179   12.998   3.1100   7.3408   2.8923   35.760   4.3484   26.243   5.6715 9.517807 7.146632 
1 1 1   21    7   12 o   96.876   2.5611   95.004   4.8953   94.580   7.5572   95.310   6.4256   96.597   3.9117   97.155   3.3069 -0.5581436 5.122226 
1 1 1   21    7   13 o   14.575   3.9090   1.4255   1.6609  -0.2691   2.5843   2.6181   2.1679   12.699   5.5053   16.452   5.5509 -3.752846 7.817997 
1 1 1   21    7   14 o   18.834   4.0417   3.6344   1.6955   2.5700   2.3831   4.7254   2.4127   16.617   5.8077   21.051   5.6223 -4.434338 8.083304 
1 1 1   21    7   15 o   71.304   2.7860   52.305   3.7434   53.719   4.6194   49.600   6.3889   72.922   3.1674   69.685   4.5841 3.236282 5.571948 
1 1 1   21    7   16 o   63.207   3.1262   40.776   3.9263   40.348   5.2508   41.319   5.9133   62.905   4.1735   63.508   4.6555 -0.6024513 6.252402 
1 1 1   21    7   17 o   44.416   3.1091   19.958   2.6103   19.486   3.1906   20.912   4.5395   43.792   3.6430   45.040   5.0394 -1.248280 6.218248 
1 1 1   21    7   18 o   19.638   4.3306   4.0875   1.8585   4.4465   2.2958   3.4052   3.1654   20.355   5.5063   18.921   6.6854 1.434793 8.661117 
1 1 1   21    7   19 o   61.562   2.4243   38.488   2.9746   38.315   4.0393   38.694   4.3967   61.449   3.2867   61.674   3.5645 -0.2244606 4.848516 
1 1 1   21    7   20 o   26.275   4.3923   7.5662   2.2725   7.9207   3.1484   7.1808   3.2834   26.977   5.9929   25.573   6.4230 1.403452 8.784627 
1 1 1   21    7   21 o   52.960   3.3556   28.500   3.4239   27.254   4.2627   30.767   5.7480   51.560   4.1337   54.360   5.2870 -2.799767 6.711196 
1 1 1   21    7   22 o   17.752   4.9184   1.8392   2.0135   1.3540   2.2115   4.1908   4.8685   13.979   5.4636   21.526   8.1800 -7.546884 9.836856 
1 1 1   21    7   23 o   52.502   2.9616   28.079   3.0650   26.662   3.9695   30.170   4.8233   50.984   3.8929   54.020   4.4644 -3.036438 5.923294 
1 1 1   21    7   24 o   18.531   4.5842   3.4274   2.1039   3.8126   2.9450   3.0258   3.0067   19.165   6.4697   17.897   6.4964 1.267763 9.168413 
1 1 1   21    7   25 o   52.453   3.2781   29.048   3.3989   32.316   4.6715   25.370   4.9546   55.832   4.1835   49.075   5.0481 6.757473 6.556268 
1 1 1   21    7   26 o   51.430   3.0571   27.933   3.0326   29.141   3.8699   26.009   4.8817   53.195   3.6374   49.665   4.9146 3.530064 6.114279 
1 1 1   21    7   27 o   28.835   4.3813   9.3537   2.3837   9.4646   2.9974   9.1629   3.9318   29.461   5.2781   28.208   6.9947 1.252924 8.762643 
1 1 1   21    7   28 o   26.556   4.3625   8.6364   2.3606   10.923   2.9760   4.7565   3.8764   32.174   4.6249   20.938   7.3983 11.23530 8.724918 
1 1 1   21    7   29 o   29.362   4.7063   9.8904   2.6919   9.3368   3.6362   10.562   4.0041   28.512   6.5162   30.211   6.7924 -1.698784 9.412586 
1 1 1   21    7   30 o   24.552   5.0428   6.8773   2.5814   5.7980   3.3043   8.5679   4.1354   22.369   6.7912   26.736   7.4563 -4.367071 10.08553 
1 1 1   21    7   31 o   35.164   3.9915   13.600   2.7131   11.107   3.6679   16.612   4.0318   31.168   6.1016   39.160   5.1478 -7.992046 7.983087 
1 1 1   21    7   32 o   26.520   4.6376   8.5061   2.5292   11.064   3.4973   5.7016   3.6619   31.150   5.8296   21.890   7.2143 9.259752 9.275239 
1 1 1   21    7   33 o   17.963   5.2374   2.7778   2.6631   3.5664   2.8623  -2.3017   7.2647   18.076   6.3604   17.850   8.3227 0.2265129 10.47484 
1 1 1   21    7   34 o   24.668   5.2700   7.2338   2.8508   10.381   4.4767   5.0873   3.6974   28.621   7.6651   20.715   7.2346 7.906420 10.54008 
1 1 1   21    7   35 o   14.833   4.2900   1.2014   2.2104   3.1959   2.8363  -1.8839   3.5276   17.142   6.3009   12.523   5.8237 4.619693 8.580050 
1 1 1   21    7   36 o   16.382   4.5707   2.1738   2.1669   1.0749   2.7260   4.0597   3.5713   13.895   5.8238   18.869   7.0461 -4.973546 9.141347 
1 1 1   21    7   37 o   13.418   4.2707  -0.3494   2.4195   0.3495   3.5298  -0.9688   3.3229   14.164   6.2735   12.673   5.7965 1.491135 8.541439 
1 1 1   21    7   38 o   18.050   4.5268   3.8763   2.2322   5.5436   2.8496   1.2283   3.5912   21.031   6.2910   15.069   6.5108 5.961635 9.053573 
1 1 1   21    7   39 o   12.490   3.8941  -0.0591   1.9691   1.3458   2.6664  -1.7443   2.9203   13.821   5.7744   11.158   5.2262 2.663372 7.788213 
1 1 1   21    8    0 o   62.657   2.9428   40.022   5.1683   40.022   5.1683   40.022   5.1683   62.657   4.1617   62.657   4.1617 -0.000000 0.000000 
1 1 1   21    8    1 f   47.188   2.8303   22.288   2.6480   20.805   3.4809   24.326   4.0798   45.367   3.8363   49.010   4.1622 -3.642349 5.660532 
1 1 1   21    8    2 o   64.647   2.5494   41.520   3.2138   39.331   4.0662   45.163   5.2458   62.470   3.2545   66.823   3.9251 -4.353008 5.098849 
1 1 1   21    8    3 o   70.436   2.6020   50.094   3.5647   50.026   4.5409   50.202   5.7546   70.456   3.2225   70.415   4.0862 0.4136658E-01 5.203996 
1 1 1   21    8    4 o   68.982   2.6038   47.820   3.5338   49.475   5.5589   46.698   4.5778   69.920   3.9752   68.044   3.3639 1.875687 5.207509 
1 1 1   21    8    5 o   75.348   2.8839   57.349   4.3385   54.890   5.9267   60.187   6.3681   73.626   4.0249   77.070   4.1313 -3.444794 5.767828 
1 1 1   21    8    6 o   66.932   4.3538   46.601   5.7613   53.189   8.0252   39.596   8.2761   72.040   5.5699   61.825   6.6932 10.21543 8.707655 
1 1 1   21    8    7 o   56.266   3.6828   31.809   3.9372   34.166   6.8138   30.628   4.8240   57.625   5.9122   54.906   4.3930 2.719250 7.365596 
1 1 1   21    8    8 o   75.147   2.2526   56.954   3.3797   56.934   4.6461   56.977   4.9253   75.152   3.0912   75.143   3.2773 0.9170532E-02 4.505109 
1 1 1   21    8    9 o   49.658   2.5048   24.764   2.4796   22.727   3.3526   27.223   3.6843   47.420   3.5350   51.896   3.5496 -4.476303 5.009581 
1 1 1   21    8   10 o   60.161   2.3395   36.497   2.8134   35.115   3.9057   37.988   4.0560   58.978   3.3111   61.344   3.3059 -2.366302 4.678961 
1 1 1   21    8   11 o   34.020   3.5407   11.680   2.3776   12.746   3.7325   10.952   3.0842   35.266   5.2919   32.774   4.7054 2.492687 7.081302 
1 1 1   21    8   12 o   34.710   3.5314   11.986   2.4139   14.358   3.8462   10.444   3.1005   37.445   5.1358   31.976   4.8482 5.469213 7.062715 
1 1 1   21    8   13 o   45.232   2.6673   20.736   2.4067   18.826   3.3665   22.732   3.4418   43.080   3.9073   47.384   3.6318 -4.304420 5.334524 
1 1 1   21    8   14 o   72.739   2.3827   53.504   3.4639   53.447   4.8096   53.564   4.9931   72.715   3.3072   72.764   3.4310 -0.4965210E-01 4.765413 
1 1 1   21    8   15 o   54.648   2.4783   30.093   2.6994   28.305   3.6380   32.284   4.0267   52.865   3.4408   56.432   3.5677 -3.566898 4.956611 
1 1 1   21    8   16 o   15.589   4.4949   1.1339   2.2068   0.9292   3.0017   1.3745   3.2555   15.064   6.1957   16.114   6.5138 -1.050289 8.989807 
1 1 1   21    8   17 o   29.397   4.2096   11.437   2.3073   14.913   2.7796   3.7332   4.1379   38.308   3.6280   20.487   7.5975 17.82065 8.419288 
1 1 1   21    8   18 o   11.947   3.5030   0.2055   1.4760   1.5282   1.7085  -3.6854   2.9303   13.397   4.8937   10.497   5.0136 2.900145 7.006050 
1 1 1   21    8   19 o   11.524   3.6255  -0.7729   1.6869  -0.8005   2.4698  -0.7489   2.3096   11.710   5.2107   11.338   5.0423 0.3718472 7.250901 
1 1 1   21    8   20 o   53.835   2.8334   29.536   3.0440   32.362   4.4460   27.042   4.1765   56.267   3.9508   51.402   4.0625 4.864483 5.666842 
1 1 1   21    8   21 o   23.732   4.9617   4.9745   2.3962   3.1119   2.8161   9.8614   4.5614   17.933   6.3089   29.531   7.6598 -11.59776 9.923423 
1 1 1   21    8   22 o   23.455   4.2789   5.9533   2.0211   5.0035   2.6965   7.1709   3.0530   21.391   6.0390   25.518   6.0634 -4.127211 8.557713 
1 1 1   21    8   23 o   68.503   3.0810   48.447   4.2194   50.371   6.0517   46.626   5.8860   69.839   4.3326   67.168   4.3816 2.671135 6.161991 
1 1 1   21    8   24 o   33.459   5.3194   14.616   3.2438   8.1898   6.4805   16.765   3.7470   26.831   9.5572   40.087   4.6737 -13.25563 10.63876 
1 1 1   21    8   25 o   36.057   3.8455   13.833   2.7726   14.124   3.9180   13.540   3.9240   36.463   5.3725   35.650   5.5035 0.8123550 7.691080 
1 1 1   21    8   26 o   41.515   3.4604   18.163   2.8152   18.112   3.6398   18.238   4.4414   41.662   4.3682   41.368   5.3681 0.2936745 6.920826 
1 1 1   21    8   27 o   31.653   4.3267   11.065   2.6046   10.489   3.3859   11.899   4.0764   30.833   5.7055   32.474   6.5059 -1.641661 8.653340 
1 1 1   21    8   28 o   15.149   4.4617   0.8436   2.3195  -0.8534   3.3850   2.3456   3.1846   13.502   6.0514   16.796   6.5581 -3.293852 8.923470 
1 1 1   21    8   29 o   38.536   3.9722   16.102   3.0604   15.530   4.2856   16.697   4.3716   37.811   5.6671   39.260   5.5675 -1.449001 7.944355 
1 1 1   21    8   30 o   33.075   4.8273   12.628   3.0589   11.880   4.0213   13.656   4.7123   32.122   6.4866   34.029   7.1508 -1.906818 9.654528 
1 1 1   21    8   31 o   18.615   4.6418   3.4029   2.2295   1.6520   2.9846   5.6135   3.3536   15.379   6.2285   21.852   6.8842 -6.473039 9.283689 
1 1 1   21    8   32 o   19.931   5.5382   4.0920   2.8236   4.5695   3.0675   1.4424   7.2256   19.915   6.6029   19.948   8.8932 -0.3261757E-01 11.07642 
1 1 1   21    8   33 o   23.016   5.9773   6.5671   3.5561   7.3801   4.1518   4.3281   6.8903   24.354   7.6572   21.678   9.1803 2.675970 11.95455 
1 1 1   21    8   34 o   20.836   4.6112   3.9093   2.5715   9.7810   3.9041  -0.5899   3.4175   28.206   6.9554   13.465   6.0561 14.74077 9.222463 
1 1 1   21    8   35 o   10.587   3.5717  -2.8477   2.0655  -1.2727   2.4154  -7.1339   3.9845   10.626   4.8943   10.549   5.2033 0.7725716E-01 7.143448 
1 1 1   21    8   36 o   16.984   4.5847   1.9171   2.3043  -0.5539   2.9502   5.7831   3.6902   12.499   5.6240   21.469   7.2421 -8.970030 9.169353 
1 1 1   21    8   37 o   19.238   4.9949   3.9971   2.7252   7.5576   4.0227   0.9768   3.7049   23.524   7.5537   14.953   6.5373 8.570551 9.989763 
1 1 1   21    8   38 o   16.272   4.4762   2.5816   1.9940   2.0237   2.4366   3.7128   3.4694   14.620   5.7307   17.924   6.8778 -3.304220 8.952379 
1 1 1   21    8   39 o   11.206   3.5243  -1.3531   1.8541   1.5236   2.3341  -6.2722   3.0522   13.543   5.4988   8.8687   4.4098 4.674323 7.048667 
1 1 1   21    9    0 f  102.138   2.3456  105.091   6.7605  105.091   6.7605  105.091   6.7605  102.138   3.3172  102.138   3.3172 -0.000000 0.000000 
1 1 1   21    9    1 o   79.058   2.2818   63.004   3.6068   65.112   5.1234   60.932   5.0784   80.377   3.1871   77.739   3.2663 2.637878 4.563574 
1 1 1   21    9    2 o   60.511   2.6443   37.341   3.1237   38.645   4.0446   35.414   4.9172   61.908   3.2666   59.113   4.1592 2.795715 5.288640 
1 1 1   21    9    3 o   99.944   2.5162   99.228   4.9520   92.065   6.3753  110.121   7.8626   95.532   3.3367  104.356   3.7672 -8.823914 5.032448 
1 1 1   21    9    4 o   82.786   2.5538   69.876   4.1105   72.093   5.2803   66.466   6.5486   84.577   3.1216   80.996   4.0426 3.580666 5.107512 
1 1 1   21    9    5 f   73.380   3.1651   54.290   4.6451   54.290   4.6451  ?   ?    73.380   3.1651  ?   ?       ?      ? 
1 1 1   21    9    6 o   56.982   4.7519   34.253   5.2164   36.076   6.6650   31.371   8.3806   59.283   5.6213   54.680   7.6632 4.603039 9.503895 
1 1 1   21    9    7 o   15.362   4.2036   1.5831   1.8595   2.2052   2.5305   0.8528   2.7417   16.209   5.9522   14.515   5.9374 1.694016 8.407260 
1 1 1   21    9    8 o   41.041   3.1887   18.206   2.4491   13.027   3.8347   21.774   3.1829   35.652   5.3779   46.429   3.4277 -10.77671 6.377329 
1 1 1   21    9    9 o   41.061   3.5114   18.873   2.5559   12.351   4.0233   23.287   3.3094   34.113   6.1189   48.009   3.4467 -13.89576 7.022833 
1 1 1   21    9   10 o   60.284   2.6929   37.202   3.1864   34.513   4.9005   39.171   4.1942   58.294   4.2033   62.275   3.3675 -3.980701 5.385830 
1 1 1   21    9   11 o   54.097   2.9633   30.861   3.0366   25.696   4.9212   34.036   3.8588   50.145   4.9070   58.050   3.3237 -7.905075 5.926698 
1 1 1   21    9   12 o   14.093   4.0241   0.9279   1.7811  -0.8381   3.0429   1.8483   2.1967   13.197   5.8377   14.988   5.5402 -1.790639 8.048136 
1 1 1   21    9   13 o  141.011   2.4554  201.105   6.9232  196.969   9.6714  205.451   9.9149  139.528   3.4658  142.494   3.4791 -2.966263 4.910752 
1 1 1   21    9   14 o   70.029   2.3790   49.604   3.3301   49.009   4.6214   50.246   4.8027   69.603   3.3198   70.455   3.4083 -0.8515320 4.757942 
1 1 1   21    9   15 o   11.609   3.5597  -1.1622   1.7461  -5.4684   2.9341   1.1993   2.1728   9.4741   4.6340   13.743   5.4049 -4.269133 7.119473 
1 1 1   21    9   16 o   22.868   5.4825   3.9502   2.0592   3.4579   2.1779   8.1018   6.3249   18.166   5.5132   27.570   9.4782 -9.403751 10.96497 
1 1 1   21    9   17 o   51.023   5.0692   29.729   3.4043   30.489   3.6982   25.507   8.7144   54.825   3.3727   47.222   9.5609 7.602734 10.13838 
1 1 1   21    9   18 o   33.655   3.0344   11.574   2.0360   11.162   2.7528   12.071   3.0249   33.020   4.1684   34.290   4.4108 -1.269794 6.068852 
1 1 1   21    9   19 o   33.949   3.7223   12.190   2.4476   10.570   3.4773   13.780   3.4458   31.346   5.7622   36.551   4.7137 -5.204575 7.444613 
1 1 1   21    9   20 o   19.200   4.6703   3.6992   2.3569   5.4116   2.8014  -0.4500   4.3607   22.287   6.1066   16.113   7.0680 6.173462 9.340605 
1 1 1   21    9   21 o   34.230   4.2380   11.708   2.4268   10.898   2.7608   14.461   5.0903   32.530   4.2434   35.930   7.3374 -3.399914 8.476084 
1 1 1   21    9   22 o   27.931   4.0784   8.7685   2.2322   11.482   3.0391   5.5894   3.2892   33.303   4.5627   22.558   6.7612 10.74571 8.156751 
1 1 1   21    9   23 o   38.971   3.4929   16.125   2.6591   17.409   3.5061   14.387   4.0799   41.039   4.2717   36.904   5.5277 4.134853 6.985899 
1 1 1   21    9   24 o   57.546   3.9527   34.558   3.8711   36.595   7.9640   33.928   4.4296   57.722   6.8986   57.371   3.8605 0.3513832 7.905306 
1 1 1   21    9   25 o   83.859   2.4154   71.957   4.0389   69.794   5.4713   74.548   5.9873   82.540   3.3143   85.178   3.5146 -2.638100 4.830832 
1 1 1   21    9   26 o   18.277   4.5160   3.4071   2.0430   3.8546   2.8659   2.9447   2.9130   19.035   6.3823   17.519   6.3908 1.515545 9.031948 
1 1 1   21    9   27 o   29.712   4.1704   9.8897   2.3881   10.516   3.3076   9.2071   3.4517   30.886   5.5568   28.538   6.2202 2.348579 8.340772 
1 1 1   21    9   28 o   11.634   3.8053  -2.8934   2.1414  -0.0128   3.2055  -5.2153   2.8778   13.961   6.0924   9.3068   4.5612 4.654138 7.610605 
1 1 1   21    9   29 o   13.811   4.1937  -1.3868   2.3283   2.6625   3.3839  -5.0272   3.2085   17.447   6.7708   10.176   4.9503 7.270907 8.387465 
1 1 1   21    9   30 o   39.452   4.5632   18.589   3.2511   21.084   4.1173   14.458   5.2985   44.489   4.6273   34.414   7.8663 10.07492 9.126373 
1 1 1   21    9   31 o   32.595   4.5121   12.274   2.8721   13.117   3.9389   11.317   4.1968   34.401   5.7250   30.789   6.9758 3.612122 9.024284 
1 1 1   21    9   32 o   28.190   4.6741   12.423   3.5907   17.492   4.0023  -8.4826   8.1284   40.105   4.9898   16.274   7.9050 23.83118 9.348162 
1 1 1   21    9   33 o   19.595   4.8592   3.5661   2.5101   7.3510   3.9211   0.9382   3.2673   24.364   7.3982   14.826   6.3019 9.537982 9.718391 
1 1 1   21    9   34 o   25.651   5.3087   8.5450   2.9214   7.4101   4.5502   9.3410   3.8105   23.837   8.0419   27.465   6.9322 -3.628115 10.61731 
1 1 1   21    9   35 o   19.447   4.7169   3.2767   2.4542   0.0335   3.1321   8.4345   3.9499   13.385   5.9216   25.509   7.3439 -12.12345 9.433864 
1 1 1   21    9   36 o   18.315   7.1526   0.0000   0.0000  ?   ?    3.6609   3.7884  ?   ?    18.315   7.1526      ?      ? 
1 1 1   21    9   37 o   18.691   4.6344   3.1409   2.3599   0.0909   3.0218   7.9095   3.7783   13.055   5.7905   24.326   7.2374 -11.27195 9.268715 
1 1 1   21    9   38 o   13.825   4.2441   0.7392   2.1830   1.1211   2.9133   0.2503   3.2967   13.994   5.9497   13.657   6.0540 0.3377266 8.488180 
1 1 1   21   10    0 o   31.764   3.4352   10.670   2.9304   10.670   2.9304   10.670   2.9304   31.764   4.8582   31.764   4.8582 -0.000000 0.000000 
1 1 1   21   10    1 f   35.320   3.0256   12.723   2.1241   11.212   3.0220   14.198   2.9863   33.203   4.5509   37.437   3.9884 -4.234371 6.051263 
1 1 1   21   10    2 o   45.640   2.7127   21.110   2.4727   21.803   3.4471   20.375   3.5490   46.430   3.7121   44.849   3.9565 1.581028 5.425327 
1 1 1   21   10    3 o   49.939   2.5036   25.223   2.4944   25.550   3.4231   24.852   3.6423   50.304   3.4024   49.574   3.6737 0.7306747 5.007176 
1 1 1   21   10    4 o   76.356   2.5419   59.241   3.8052   60.558   4.9491   57.335   5.9513   77.487   3.1935   75.226   3.9556 2.261162 5.083820 
1 1 1   21   10    5 o   27.591   5.3995   8.0511   2.8733   8.0511   2.8733  ?   ?    27.591   5.3995  ?   ?       ?      ? 
1 1 1   21   10    6 f   40.060   4.9938   16.391   4.0010   16.391   4.0010  ?   ?    40.060   4.9938  ?   ?       ?      ? 
1 1 1   21   10    7 o   88.292   2.5289   78.518   4.4097   76.977   5.7707   80.681   6.8362   87.326   3.3041   89.259   3.8294 -1.933479 5.057827 
1 1 1   21   10    8 o  129.628   2.8941  170.495   7.5030  171.797   10.617  169.196   10.604  130.128   4.0795  129.127   4.1062 1.000961 5.788235 
1 1 1   21   10    9 o   50.766   2.7944   26.448   2.7995   23.459   4.1530   28.938   3.7901   48.036   4.3228   53.496   3.5424 -5.459660 5.588899 
1 1 1   21   10   10 o   48.765   2.7862   24.029   2.6858   24.693   4.1491   23.550   3.5236   49.295   4.2084   48.236   3.6525 1.059158 5.572402 
1 1 1   21   10   11 o   48.138   3.6546   23.492   3.0652   24.295   6.0998   23.220   3.5453   48.395   6.3021   47.880   3.7023 0.5152054 7.309111 
1 1 1   21   10   12 f   45.535   4.2046   23.087   3.0861   19.050   6.1255   24.460   3.5726   41.929   7.5829   49.141   3.6351 -7.212231 8.409157 
1 1 1   21   10   13 o   64.775   2.7500   42.798   3.5260   41.267   5.3286   43.990   4.7027   63.661   4.1851   65.889   3.5687 -2.228329 5.500061 
1 1 1   21   10   14 o   34.267   3.0794   12.266   2.0604   14.022   2.7782   10.119   3.0717   37.151   3.7391   31.384   4.8938 5.766537 6.158712 
1 1 1   21   10   15 o   15.753   4.5175   0.5227   2.2655  -1.1579   2.9105   3.1062   3.6085   12.494   5.6052   19.012   7.0860 -6.517777 9.034920 
1 1 1   21   10   16 o   32.421   3.8679   11.633   2.2873   13.056   2.8859   9.2288   3.7510   35.772   4.0337   29.069   6.6009 6.703087 7.735834 
1 1 1   21   10   17 o   47.252   5.2047   25.562   3.1915   26.111   3.4499   22.304   8.4057   50.710   3.4016   43.795   9.8379 6.914814 10.40934 
1 1 1   21   10   18 o   31.447   3.5643   10.167   2.2315   11.058   3.3574   9.4626   2.9866   32.649   5.1417   30.244   4.9375 2.404600 7.128568 
1 1 1   21   10   19 o   27.028   4.1263   7.9205   2.2129   6.0325   3.1819   9.6891   3.0797   23.478   6.5382   30.579   5.0357 -7.101109 8.252647 
1 1 1   21   10   20 o   48.363   4.4008   25.299   3.9918   17.673   5.5383   33.545   5.7586   39.951   7.1937   56.775   5.0715 -16.82349 8.801620 
1 1 1   21   10   21 o   23.348   5.1622   5.6887   2.2251   5.6849   2.4295   5.7082   5.5420   22.854   5.3953   23.842   8.8024 -0.9876270 10.32430 
1 1 1   21   10   22 o   21.954   4.3789   5.3377   2.0429   6.3934   2.7855   4.1090   3.0052   24.123   5.8299   19.784   6.5355 4.338753 8.757894 
1 1 1   21   10   23 o   50.626   3.1898   26.448   3.2168   29.657   4.7928   23.818   4.3395   53.408   4.4869   47.843   4.5351 5.565022 6.379647 
1 1 1   21   10   24 o   33.544   3.5567   11.846   2.3842   11.434   3.2910   12.300   3.4586   32.944   4.9949   34.145   5.0646 -1.200817 7.113321 
1 1 1   21   10   25 o   28.649   4.5363   9.0641   2.5158   10.906   3.9079   7.7605   3.2877   31.094   6.4954   26.205   6.3341 4.888741 9.072582 
1 1 1   21   10   26 o   29.758   3.9491   9.3901   2.2772   6.9868   2.9968   12.674   3.5031   24.929   6.0609   34.587   5.0642 -9.658409 7.898145 
1 1 1   21   10   27 o   86.044   2.8476   77.596   4.8305   74.469   7.3864   79.933   6.3852   84.193   4.3866   87.895   3.6323 -3.702026 5.695256 
1 1 1   21   10   28 o   14.367   4.0790   0.1008   2.1714  -5.0768   3.4961   3.3524   2.7705   10.798   5.2278   17.937   6.2627 -7.138997 8.157918 
1 1 1   21   10   29 o   26.921   4.9431   8.5055   2.7564   11.221   3.9811   6.0050   3.8203   31.160   6.5910   22.681   7.3687 8.478184 9.886264 
1 1 1   21   10   30 o   20.137   4.7820   3.9767   2.6047   0.1540   3.7114   7.6868   3.6563   14.907   6.5299   25.367   6.9878 -10.45995 9.563958 
1 1 1   21   10   31 o   19.792   4.7982   3.8982   2.4857   7.1395   3.6655   1.1387   3.3821   24.281   7.1020   15.303   6.4537 8.977830 9.596318 
1 1 1   21   10   32 o   21.443   5.8636   5.0873   3.2994   5.3666   3.7511   4.1325   6.9359   21.310   7.3016   21.576   9.1768 -0.2654800 11.72721 
1 1 1   21   10   33 o   45.776   4.6553   24.252   4.2485   26.968   6.2531   21.923   5.7902   48.243   6.4808   43.308   6.6849 4.935585 9.310672 
1 1 1   21   10   34 o   27.291   4.8770   9.4025   2.7438   6.6770   3.9114   12.043   3.8500   22.842   7.4561   31.739   6.2886 -8.896639 9.753969 
1 1 1   21   10   35 o   20.074   5.1301   4.7579   2.6677   3.6058   3.6309   6.1091   3.9323   18.241   7.0271   21.908   7.4760 -3.667603 10.26014 
1 1 1   21   10   36 o   20.788   5.0802   5.2146   2.9818   0.6071   4.4705   8.9073   4.0021   15.678   6.9922   25.899   7.3718 -10.22110 10.16043 
1 1 1   21   10   37 o   15.119   4.5149   1.2983   2.3503   0.0589   3.0875   3.0059   3.6242   13.146   5.8393   17.092   6.8877 -3.945615 9.029790 
1 1 1   21   10   38 o   24.487   5.1412   7.8506   2.7504   5.6104   3.6213   10.905   4.2282   20.569   7.1621   28.405   7.3779 -7.836599 10.28246 
1 1 1   21   11    0 o   41.848   2.8001   18.092   3.2593   18.092   3.2593   18.092   3.2593   41.848   3.9600   41.848   3.9600 -0.000000 0.000000 
1 1 1   21   11    1 f   52.779   2.4789   28.195   2.6119   27.062   3.7576   29.253   3.6331   51.731   3.6318   53.826   3.3748 -2.094646 4.957772 
1 1 1   21   11    2 o   33.517   3.1675   11.910   1.9794   8.2540   2.8282   15.420   2.7712   27.974   5.2485   39.060   3.5474 -11.08532 6.334949 
1 1 1   21   11    3 o   54.256   2.3967   29.748   2.5980   29.161   3.7371   30.298   3.6143   53.723   3.4781   54.789   3.2984 -1.065769 4.793406 
1 1 1   21   11    4 o  111.176   3.6806  133.861   6.6971  140.208   7.6591  113.249   13.802  117.876   3.2488  104.476   6.6055 13.40015 7.361237 
1 1 1   21   11    5 o   50.826   5.3130   33.118   4.1906   40.024   5.0051   16.927   7.6639   62.835   3.9828   38.818   9.8513 24.01727 10.62598 
1 1 1   21   11    6 o   60.926   3.1704   36.005   3.4392   34.042   3.9862   41.720   6.8025   58.048   3.4336   63.805   5.3307 -5.757351 6.340772 
1 1 1   21   11    7 o   29.730   3.5099   9.1083   2.0136   7.2236   2.7348   11.340   2.9757   26.077   5.4234   33.383   4.4570 -7.305195 7.019873 
1 1 1   21   11    8 o   62.974   2.5814   39.884   3.2270   38.206   4.2733   42.109   4.9225   61.478   3.4755   64.470   3.8177 -2.992161 5.162704 
1 1 1   21   11    9 o   26.416   3.8887   7.4529   1.9870   8.1074   2.7636   6.7525   2.8588   27.712   5.1785   25.120   5.8027 2.591501 7.777435 
1 1 1   21   11   10 f   26.471   3.8990   7.1404   2.0333   5.1662   2.6816   9.8105   3.1186   21.989   5.9522   30.952   5.0378 -8.962845 7.798014 
1 1 1   21   11   11 o   39.523   4.2038   16.328   3.0422   16.501   5.2814   16.242   3.7217   39.169   6.9937   39.877   4.6665 -0.7077675 8.407555 
1 1 1   21   11   12 o   63.843   3.4723   43.230   3.9212   38.545   7.3271   45.110   4.6418   60.944   6.0114   66.743   3.4774 -5.799774 6.944687 
1 1 1   21   11   13 o   62.262   2.7542   40.143   3.3541   35.202   5.1083   43.888   4.4471   58.702   4.3510   65.822   3.3781 -7.119675 5.508398 
1 1 1   21   11   14 o   46.551   4.7973   24.783   3.9464   18.141   6.5187   28.626   4.9583   40.298   8.3674   52.803   4.6951 -12.50467 9.594625 
1 1 1   21   11   15 o   34.723   3.6060   12.116   2.4652   10.641   3.1638   14.395   3.9331   32.142   4.9215   37.303   5.2717 -5.161373 7.211970 
1 1 1   21   11   16 o   85.180   2.8452   73.699   4.8334   67.081   6.5808   81.452   7.1221   81.033   4.0606   89.326   3.9866 -8.293053 5.690423 
1 1 1   21   11   17 o   26.194   4.0861   8.0619   2.1966   3.4667   3.4239   11.276   2.8635   19.241   6.9375   33.148   4.3193 -13.90740 8.172184 
1 1 1   21   11   18 f   35.240   4.0179   12.189   2.6802   10.680   3.2272   15.544   4.8121   32.110   5.0252   38.371   6.2706 -6.260838 8.035705 
1 1 1   21   11   19 o   85.378   2.9089   74.110   4.9284   69.828   6.5053   79.879   7.5507   82.598   3.9379   88.158   4.2825 -5.559898 5.817788 
1 1 1   21   11   20 o   13.436   4.2432  -0.5602   1.9287  -0.6278   2.1757  -0.3120   4.1675   11.071   4.9118   15.800   6.9204 -4.729057 8.486349 
1 1 1   21   11   21 o   16.902   4.4261   2.5256   1.9843   2.4491   2.7790   2.6052   2.8344   16.738   6.2225   17.065   6.2961 -0.3273315 8.852107 
1 1 1   21   11   22 o   42.264   3.2641   18.468   2.7343   15.318   3.7294   22.129   4.0207   38.298   4.8689   46.230   4.3486 -7.932003 6.528110 
1 1 1   21   11   23 o   26.533   4.9576   7.7728   2.6147   9.3954   4.2508   6.7852   3.3162   28.547   7.3896   24.519   6.6111 4.027918 9.915287 
1 1 1   21   11   24 o   58.985   2.8882   36.377   3.3402   37.769   4.3716   34.426   5.1776   60.584   3.6079   57.387   4.5111 3.196735 5.776404 
1 1 1   21   11   25 o   33.014   4.1548   12.145   2.5995   10.794   4.0645   13.081   3.3814   30.776   6.7858   35.253   4.7960 -4.477060 8.309592 
1 1 1   21   11   26 o   18.612   4.4213   3.4389   1.9929   2.0522   2.6536   5.2327   3.0182   15.683   6.0160   21.540   6.4808 -5.857119 8.842639 
1 1 1   21   11   27 o   15.565   4.4464   1.5494   2.1701   0.6761   3.1545   2.3341   2.9901   14.613   6.2012   16.518   6.3741 -1.904465 8.892888 
1 1 1   21   11   28 o   18.110   4.8108   3.1652   2.3561   2.4505   3.7822   3.6184   3.0118   17.670   7.0712   18.550   6.5247 -0.8797932 9.621514 
1 1 1   21   11   29 o   55.410   3.1407   32.338   3.4682   34.687   5.1773   30.425   4.6713   57.164   4.5285   53.655   4.3530 3.508560 6.281380 
1 1 1   21   11   30 o   33.601   4.3119   12.921   2.7764   13.505   3.6442   12.113   4.2863   35.246   5.1696   31.956   6.9025 3.289627 8.623787 
1 1 1   21   11   31 o   18.443   5.6472   1.4705   2.9241   0.8348   3.1947   4.7524   7.2588   14.627   6.2250   22.258   9.4240 -7.630520 11.29437 
1 1 1   21   11   32 o   29.674   6.3202   12.802   4.2559   14.628   4.9311   7.4719   8.4257   34.640   7.3415   24.708   10.290 9.931389 12.64044 
1 1 1   21   11   33 o   14.860   4.6630  -0.0304   2.7022   1.0262   4.2932  -0.7236   3.4774   16.269   7.0750   13.450   6.0759 2.818362 9.325909 
1 1 1   21   11   34 o   23.198   5.1386   6.9050   2.6837   5.7220   3.7807   8.1065   3.8100   21.282   7.3269   25.115   7.2069 -3.832222 10.27727 
1 1 1   21   11   35 o   19.151   5.1940   4.0812   2.7030   4.3996   4.5567   3.9084   3.3575   19.760   7.8093   18.543   6.8502 1.217318 10.38803 
1 1 1   21   11   36 o   18.455   4.5552   2.5810   2.5227  -2.0096   3.3914   8.2673   3.7746   11.967   5.6100   24.943   7.1784 -12.97626 9.110483 
1 1 1   21   11   37 o   19.302   4.8550   4.7195   2.4562   5.8632   3.1000   2.7905   4.0259   21.434   6.5922   17.170   7.1294 4.263668 9.710050 
1 1 1   21   11   38 o   16.818   4.6532   2.6350   2.3787   0.5039   3.1668   5.3939   3.6032   13.560   5.9823   20.075   7.1289 -6.514925 9.306390 
1 1 1   21   12    0 o   88.470   2.3263   78.959   5.8036   78.959   5.8036   78.959   5.8036   88.470   3.2899   88.470   3.2899 -0.000000 0.000000 
1 1 1   21   12    1 o   40.957   2.7257   17.014   2.2294   16.419   3.2032   17.573   3.1048   40.244   3.9797   41.670   3.7254 -1.426311 5.451304 
1 1 1   21   12    2 o   27.449   3.5436   7.9586   1.8738   6.8803   2.7934   8.8407   2.5266   25.400   5.6469   29.499   4.2825 -4.098980 7.087174 
1 1 1   21   12    3 o   10.176   3.2254  -0.8302   1.3559  -0.9000   2.0081  -0.7718   1.8381   10.364   4.6524   9.9893   4.4686 0.3743439 6.450867 
1 1 1   21   12    4 o   36.520   4.9784   13.441   3.1037   12.722   3.5597   15.721   6.3379   35.275   5.0457   37.766   8.5835 -2.490818 9.956703 
1 1 1   21   12    5 o   67.210   3.0155   45.894   4.0523   47.427   5.7695   44.402   5.6929   68.328   4.2219   66.092   4.3068 2.236320 6.031011 
1 1 1   21   12    6 o   31.270   3.4184   10.217   2.0586   11.956   2.8931   8.4326   2.9299   34.304   4.2168   28.236   5.3815 6.067360 6.836816 
1 1 1   21   12    7 o   42.153   2.8036   18.029   2.3383   14.728   3.2333   21.648   3.3857   38.063   4.2474   46.244   3.6607 -8.181049 5.607213 
1 1 1   21   12    8 o  118.111   2.3632  140.973   5.5812  141.589   7.8281  140.335   7.9597  118.386   3.3061  117.835   3.3775 0.5515137 4.726311 
1 1 1   21   12    9 o   51.973   2.6978   27.677   2.7564   29.227   3.6448   25.606   4.2131   53.766   3.3895   50.179   4.1981 3.586803 5.395578 
1 1 1   21   12   10 o   84.535   2.5060   72.097   4.1757   70.845   5.4407   73.891   6.5137   83.729   3.2490   85.340   3.8163 -1.611694 5.012033 
1 1 1   21   12   11 o   63.897   2.8441   41.492   3.6310   42.389   5.2731   40.684   5.0073   64.535   4.0855   63.258   3.9578 1.276684 5.688183 
1 1 1   21   12   12 o   80.913   2.8229   66.725   4.5643   64.525   6.5122   68.850   6.3990   79.564   4.0925   82.262   3.8894 -2.698692 5.645844 
1 1 1   21   12   13 o   28.991   4.4834   8.7576   2.4283   7.8887   2.9848   10.458   4.1759   27.086   5.6906   30.896   6.9298 -3.809952 8.966895 
1 1 1   21   12   14 f   67.726   3.4578   45.623   4.4669   42.185   5.4587   52.590   7.7716   64.235   4.2490   71.217   5.4563 -6.981606 6.915605 
1 1 1   21   12   15 o   61.284   3.3148   37.247   3.8405   34.606   4.6507   42.908   6.8096   58.226   3.9937   64.342   5.2917 -6.116066 6.629617 
1 1 1   21   12   16 o   43.350   3.1202   19.319   2.7017   20.399   3.8181   18.236   3.8235   44.598   4.2806   42.101   4.5408 2.496670 6.240413 
1 1 1   21   12   17 o   82.834   3.4127   71.822   5.4393   67.098   8.8230   74.718   6.9082   80.212   5.4998   85.456   4.0420 -5.243958 6.825364 
1 1 1   21   12   18 o   50.183   3.8998   26.325   3.8910   22.825   5.4244   30.034   5.5844   46.624   5.8172   53.741   5.1957 -7.117447 7.799650 
1 1 1   21   12   19 o   16.480   4.6439   0.5195   1.9595  -0.5141   2.1906   4.6567   4.3827   11.255   4.9692   21.704   7.8467 -10.44917 9.287816 
1 1 1   21   12   20 o   21.797   5.2434   4.1577   2.9191   1.1722   3.8497   8.1957   4.4773   16.720   6.9588   26.875   7.8454 -10.15561 10.48687 
1 1 1   21   12   21 o   15.168   4.3767   1.0184   2.1121   2.1443   3.1610   0.1102   2.8388   16.786   6.5379   13.551   5.8205 3.234519 8.753421 
1 1 1   21   12   22 o   50.777   4.8634   29.127   3.8959   27.028   8.1213   29.754   4.4401   47.925   8.8020   53.629   4.1396 -5.704655 9.726840 
1 1 1   21   12   23 o   44.448   3.3199   20.921   2.8925   19.382   4.4512   22.046   3.8054   42.787   5.2017   46.108   4.1266 -3.321819 6.639720 
1 1 1   21   12   24 o   28.876   4.5819   9.4389   2.5786   9.3664   3.7939   9.5011   3.5154   28.658   6.7272   29.094   6.2226 -0.4356976 9.163833 
1 1 1   21   12   25 o   17.562   4.3322   2.6585   2.1509  -0.6910   3.2510   5.2661   2.8685   13.462   5.9846   21.661   6.2656 -8.198692 8.664438 
1 1 1   21   12   26 o   17.847   5.2057   2.3416   2.6606  -1.4355   6.5299   3.0935   2.9134   18.053   8.2154   17.641   6.3956 0.4118862 10.41134 
1 1 1   21   12   27 o   26.262   5.1174   9.3380   3.1166   0.4835   6.9219   11.589   3.4904   19.694   8.7460   32.829   5.3160 -13.13539 10.23488 
1 1 1   21   12   28 o   52.310   3.2377   28.930   3.3584   29.551   5.1089   28.457   4.4567   52.620   4.8546   52.000   4.2852 0.6196976 6.475349 
1 1 1   21   12   29 o   21.918   5.0490   5.1120   2.7824   8.8587   4.0584   1.7890   3.8221   27.062   7.3213   16.775   6.9547 10.28670 10.09796 
1 1 1   21   12   30 o   42.034   4.2792   20.130   3.4421   24.055   4.8718   16.218   4.8640   46.954   5.1879   37.114   6.8068 9.839600 8.558410 
1 1 1   21   12   31 o   18.660   5.2702   2.8505   2.9366   1.4765   3.7541   5.0169   4.7141   16.185   6.8111   21.136   8.0442 -4.951811 10.54047 
1 1 1   21   12   32 o   11.923   4.0256  -4.2553   2.4036  -0.6351   4.2607  -5.9452   2.9110   14.923   6.7342   8.9238   4.4128 5.999343 8.051177 
1 1 1   21   12   33 o   41.199   4.3543   19.390   3.5492   17.613   4.6258   21.933   5.5340   39.171   5.9046   43.226   6.4013 -4.054504 8.708643 
1 1 1   21   12   34 o   13.406   3.9716  -0.7282   2.1034  -4.7954   2.9960   3.2252   2.9538   9.5851   4.6870   17.227   6.4130 -7.641829 7.943186 
1 1 1   21   12   35 o   13.519   4.3708  -0.7407   2.5337  -1.5331   4.4246  -0.3541   3.0907   14.160   6.5610   12.878   5.7767 1.282840 8.741665 
1 1 1   21   12   36 o   11.581   3.7169  -1.1605   1.9900   0.7247   2.5172  -4.3027   3.2498   12.879   5.5045   10.283   4.9961 2.595487 7.433762 
1 1 1   21   12   37 o   22.915   5.3311   7.1868   2.7821   7.3218   3.4150   6.9205   4.7975   23.691   6.8311   22.140   8.1866 1.551821 10.66230 
1 1 1   21   13    0 o   50.191   2.4198   25.671   3.4028   25.671   3.4028   25.671   3.4028   50.191   3.4221   50.191   3.4221 -0.000000 0.000000 
1 1 1   21   13    1 o   57.726   2.3390   33.651   2.7002   33.549   3.8340   33.751   3.8036   57.636   3.3261   57.816   3.2894 -0.1796494 4.677912 
1 1 1   21   13    2 o   54.163   2.4283   29.566   2.5968   36.403   3.8002   23.576   3.5568   60.065   3.1634   48.260   3.6850 11.80457 4.856593 
1 1 1   21   13    3 o   71.980   2.6104   52.584   3.6610   53.054   4.6901   51.849   5.8573   72.495   3.2347   71.464   4.0981 1.031052 5.220879 
1 1 1   21   13    4 o   26.571   4.7580   8.5051   2.9316   12.048   3.5288   0.6137   5.2665   34.297   5.1445   18.845   8.0054 15.45205 9.515903 
1 1 1   21   13    5 o   53.873   2.9317   29.988   2.9870   31.147   3.7118   27.859   5.0314   55.522   3.3426   52.223   4.8172 3.299000 5.863347 
1 1 1   21   13    6 o   37.747   2.9003   14.467   2.1851   15.748   3.1319   13.253   3.0500   39.392   3.9753   36.102   4.2242 3.289871 5.800575 
1 1 1   21   13    7 o   71.659   2.3631   51.909   3.3859   52.323   4.7475   51.480   4.8304   71.960   3.2987   71.358   3.3846 0.6013641 4.726235 
1 1 1   21   13    8 o  107.363   2.3249  116.477   4.9914  115.137   6.9919  117.870   7.1279  106.737   3.2753  107.988   3.3003 -1.250557 4.649701 
1 1 1   21   13    9 o   81.889   2.3365   67.814   3.8233   71.641   5.4465   64.095   5.3683   84.186   3.2348   79.592   3.3724 4.594185 4.672987 
1 1 1   21   13   10 o   48.184   2.6178   23.512   2.5179   22.705   3.4351   24.448   3.7016   47.307   3.6306   49.061   3.7724 -1.754787 5.235687 
1 1 1   21   13   11 o   91.619   2.6668   85.986   4.7943   81.771   7.4368   88.984   6.2714   89.522   4.1536   93.715   3.3460 -4.193199 5.333675 
1 1 1   21   13   12 o   68.489   3.0840   47.741   4.2131   44.075   5.7208   52.085   6.2280   65.633   4.3582   71.345   4.3647 -5.712387 6.167990 
1 1 1   21   13   13 o   59.715   3.2328   36.346   3.8474   33.671   5.1849   39.624   5.7395   57.301   4.5242   62.128   4.6191 -4.826706 6.465633 
1 1 1   21   13   14 o   36.976   4.0773   13.664   2.4928   12.969   2.8321   16.054   5.2518   35.646   3.9726   38.305   7.1214 -2.659611 8.154514 
1 1 1   21   13   15 o   16.446   4.0075   2.4565   1.5485   1.9742   1.9233   3.3451   2.6108   14.681   5.2088   18.210   6.0916 -3.529319 8.014936 
1 1 1   21   13   16 o   76.304   2.7722   59.452   4.2198   53.906   5.8794   65.344   6.0601   72.582   4.0502   80.027   3.7863 -7.444801 5.544343 
1 1 1   21   13   17 o   53.265   2.9545   28.648   3.1139   23.523   4.1504   35.249   4.7101   47.847   4.3372   58.683   4.0131 -10.83664 5.909020 
1 1 1   21   13   18 o   47.926   2.8139   22.664   2.6332   19.634   3.3132   27.859   4.3385   43.803   3.7819   52.050   4.1676 -8.247250 5.627770 
1 1 1   21   13   19 o   27.856   5.1935   7.8378   2.4446   7.2616   2.7090   10.365   5.6733   25.875   5.4101   29.837   8.8669 -3.961784 10.38705 
1 1 1   21   13   20 o   63.452   2.8137   41.799   3.5116   44.176   4.6534   38.654   5.3517   65.748   3.5388   61.156   4.3755 4.592152 5.627468 
1 1 1   21   13   21 o   18.572   4.3414   3.1953   1.9683   1.3976   2.6060   5.5829   3.0032   14.739   5.8802   22.405   6.3886 -7.665646 8.682793 
1 1 1   21   13   22 o   26.644   5.0792   8.0708   2.7115   8.4567   4.4227   7.8385   3.4322   26.954   7.7745   26.335   6.5384 0.6194611 10.15841 
1 1 1   21   13   23 o   19.911   4.4795   4.2632   2.1384   6.0763   2.8988   2.0987   3.1674   23.252   6.1413   16.570   6.5228 6.681446 8.958983 
1 1 1   21   13   24 f   29.644   4.4307   9.8264   2.5422   10.775   3.7132   8.9891   3.4878   31.054   6.1979   28.234   6.3333 2.820299 8.861444 
1 1 1   21   13   25 o   58.059   3.0350   35.290   3.5216   33.864   4.9860   36.709   4.9746   56.831   4.3867   59.286   4.1954 -2.455788 6.069973 
1 1 1   21   13   26 o   27.090   5.4998   4.6918   2.8560   18.281   6.7259   1.7025   3.1545   38.301   8.9353   15.879   6.4147 22.42274 10.99951 
1 1 1   21   13   27 o   24.758   6.0260   6.4791   3.0763   9.2416   6.9066   5.7955   3.4359   27.119   9.8457   22.397   6.9508 4.722181 12.05201 
1 1 1   21   13   28 o   20.489   5.1804   4.7077   2.7903   1.7679   4.9907   6.0445   3.3654   18.266   7.7771   22.711   6.8455 -4.445551 10.36074 
1 1 1   21   13   29 o   11.863   4.0367  -5.0992   2.8661  -6.9028   4.1916  -3.5156   3.9278   11.258   5.5143   12.469   5.8967 -1.210303 8.073309 
1 1 1   21   13   30 o   62.145   4.9951   45.691   6.1196   48.934   8.2648   41.756   9.1048   65.546   6.3046   58.744   7.7495 6.801449 9.990154 
1 1 1   21   13   31 o   37.771   9.6452   0.0000   0.0000  ?   ?    19.562   7.3127  ?   ?    37.771   9.6452      ?      ? 
1 1 1   21   13   32 o   15.098   6.2871   0.0000   0.0000  ?   ?    1.4080   3.1451  ?   ?    15.098   6.2871      ?      ? 
1 1 1   21   13   33 o   15.185   4.9484  -0.9074   2.9926   0.8097   5.9973  -1.4767   3.4533   17.707   7.9900   12.663   5.8401 5.043872 9.896819 
1 1 1   21   13   34 o   44.314   6.6196   0.0000   0.0000  ?   ?    23.423   5.8668  ?   ?    44.314   6.6196      ?      ? 
1 1 1   21   13   35 o   19.798   5.1200   4.5215   3.2529  -2.7827   5.5588   8.3252   4.0114   14.779   7.0014   24.816   7.4724 -10.03749 10.23995 
1 1 1   21   13   36 f   17.664   5.2751   2.8509   3.0933   3.3935   5.2038   2.5544   3.8467   18.569   7.9248   16.760   6.9645 1.808704 10.55021 
1 1 1   21   13   37 o   30.508   5.5116   12.982   3.4156   10.638   4.7372   15.519   4.9293   27.058   8.1149   33.959   7.4604 -6.900820 11.02314 
1 1 1   21   14    0 o   65.539   2.3394   43.499   4.3131   43.499   4.3131   43.499   4.3131   65.539   3.3084   65.539   3.3084 -0.000000 0.000000 
1 1 1   21   14    1 o   32.846   2.8695   10.933   1.8830   10.477   2.5903   11.445   2.7421   32.123   4.0318   33.569   4.0843 -1.445206 5.739093 
1 1 1   21   14    2 o   92.682   2.2894   86.814   4.2365   80.700   5.9708   93.012   6.0121   89.364   3.3407   96.000   3.1313 -6.635834 4.578810 
1 1 1   21   14    3 o   23.671   4.7900   6.7478   2.4293   8.1549   2.6511  -0.6237   6.0678   28.263   4.6900   19.079   8.3535 9.183744 9.580062 
1 1 1   21   14    4 o   78.740   2.8744   63.049   4.5200   66.741   6.3817   59.333   6.4028   81.094   3.9348   76.385   4.1911 4.708603 5.748728 
1 1 1   21   14    5 o   91.674   2.6353   85.749   4.6705   87.498   5.9292   82.889   7.5814   93.080   3.1850   90.269   4.1993 2.811119 5.270545 
1 1 1   21   14    6 o   30.362   3.1924   9.3880   1.9355   10.160   2.8006   8.6817   2.6779   31.566   4.4361   29.158   4.5920 2.407574 6.384793 
1 1 1   21   14    7 o   56.439   2.5014   32.330   2.8129   35.688   3.9917   29.017   3.9645   59.392   3.3605   53.487   3.7061 5.905045 5.002785 
1 1 1   21   14    8 o   34.885   3.1627   12.420   2.1981   13.953   3.1718   11.004   3.0492   36.984   4.2880   32.786   4.6501 4.197811 6.325403 
1 1 1   21   14    9 f   59.565   2.5307   36.002   3.0105   35.929   4.1461   36.084   4.3784   59.524   3.4827   59.606   3.6728 -0.8180618E-01 5.061456 
1 1 1   21   14   10 o   42.943   2.8199   18.817   2.4155   19.138   3.3160   18.455   3.5258   43.366   3.8233   42.520   4.1460 0.8461723 5.639747 
1 1 1   21   14   11 o   37.466   3.8024   14.552   2.8405   14.765   3.8875   14.308   4.1606   37.816   5.1400   37.115   5.6049 0.7007332 7.604891 
1 1 1   21   14   12 o   51.303   3.4602   27.071   3.5210   22.678   4.8596   31.926   5.1086   46.834   5.1881   55.771   4.5799 -8.937153 6.920383 
1 1 1   21   14   13 o   30.721   3.8433   9.3762   2.2516   7.0079   2.8370   13.406   3.7008   25.455   5.7135   35.987   5.1419 -10.53189 7.686548 
1 1 1   21   14   14 o   14.216   3.8796   1.3167   1.5789   0.5934   2.1236   2.2108   2.3610   12.621   5.2045   15.810   5.7549 -3.189657 7.759249 
1 1 1   21   14   15 o  110.075   2.5921  123.010   5.6625  127.134   8.6141  119.872   7.5142  111.582   3.8600  108.568   3.4606 3.013214 5.184114 
1 1 1   21   14   16 o   74.749   2.6018   57.375   3.8529   53.498   5.7345   60.566   5.2019   72.314   3.9650   77.184   3.3698 -4.870422 5.203545 
1 1 1   21   14   17 o   18.025   3.8178   3.5893   1.6582   5.1521   2.0444   0.5846   2.8348   21.889   4.8010   14.162   5.9374 7.726798 7.635631 
1 1 1   21   14   18 o   34.471   3.9843   10.501   2.4573   7.4053   2.8539   19.377   4.8322   26.061   5.6350   42.882   5.6344 -16.82055 7.968627 
1 1 1   21   14   19 o   20.884   4.9731   3.9086   2.1872   3.0958   2.5118   6.4583   4.4487   17.546   5.9749   24.221   7.9516 -6.674141 9.946280 
1 1 1   21   14   20 o   47.334   3.6907   23.426   3.1960   23.201   3.8168   23.954   5.8461   47.434   4.0233   47.233   6.1886 0.2012711 7.381399 
1 1 1   21   14   21 o   40.677   3.4136   17.677   2.7181   20.262   3.6979   14.638   4.0088   44.211   4.1821   37.144   5.3963 7.066776 6.827127 
1 1 1   21   14   22 o   17.943   4.9960   2.5256   2.5613   2.8290   4.2145   2.3479   3.2252   18.880   7.4949   17.007   6.6082 1.872856 9.992072 
1 1 1   21   14   23 o   21.213   4.6500   4.8772   2.1574   4.0965   2.8181   5.9824   3.3531   19.452   6.3288   22.973   6.8146 -3.521063 9.300080 
1 1 1   21   14   24 o   20.262   4.6143   4.5815   2.1520   5.3247   2.7766   3.4632   3.4058   21.753   6.1237   18.771   6.9042 2.982895 9.228585 
1 1 1   21   14   25 o   31.706   5.5618   14.045   3.8194   4.8109   7.3298   17.486   4.4749   23.225   9.6301   40.188   5.5675 -16.96295 11.12360 
1 1 1   21   14   26 o   24.385   5.7420   7.1565   3.0788   4.8526   6.8339   7.7432   3.4486   22.908   9.3729   25.861   6.6354 -2.952305 11.48391 
1 1 1   21   14   27 o   23.839   4.9786   6.7668   2.5705   5.5692   3.8717   7.7108   3.4374   21.983   7.4181   25.695   6.6422 -3.712078 9.957272 
1 1 1   21   14   28 o   46.345   4.2652   23.445   3.7855   22.199   4.6801   25.801   6.4374   45.237   5.1730   47.453   6.7830 -2.216476 8.530438 
1 1 1   21   14   29 o   40.216   4.3068   18.109   3.4428   17.244   4.5839   19.228   5.2145   39.309   5.8305   41.122   6.3403 -1.812683 8.613571 
1 1 1   21   14   30 o   32.661   5.1801   13.379   3.2239   14.449   3.9589   11.272   5.5549   36.155   5.4749   29.167   8.7954 6.987787 10.36021 
1 1 1   21   14   31 o   16.387   4.6655   2.1155   2.3625   2.9525   3.4139   1.3463   3.2728   17.495   6.7985   15.279   6.3912 2.216078 9.330954 
1 1 1   21   14   32 o   62.706   3.7005   42.172   4.4105   49.682   7.7295   38.546   5.3707   65.840   5.8700   59.572   4.5077 6.267780 7.401093 
1 1 1   21   14   33 o   24.241   5.3454   7.9582   3.0289   9.7256   3.8856   5.2211   4.8354   27.757   6.9968   20.724   8.0833 7.033192 10.69086 
1 1 1   21   14   34 o   20.398   5.4235   4.8460   2.8797   6.6001   4.9298   3.9375   3.5479   22.253   8.2847   18.544   7.0017 3.709293 10.84708 
1 1 1   21   14   35 o   28.840   4.6247   10.363   2.7773   6.0648   3.7683   15.473   4.1091   21.357   7.3184   36.323   5.6563 -14.96568 9.249494 
1 1 1   21   14   36 o   17.604   4.9270   3.3356   2.6245   4.4982   3.6303   2.0626   3.7987   19.060   7.1068   16.147   6.8260 2.913727 9.853973 
1 1 1   21   15    0 o   74.808   2.3332   56.591   4.9162   56.591   4.9162   56.591   4.9162   74.808   3.2997   74.808   3.2997 -0.000000 0.000000 
1 1 1   21   15    1 o   69.730   2.3702   49.172   3.3055   48.778   4.6677   49.569   4.6817   69.448   3.3606   70.013   3.3434 -0.5644913 4.740485 
1 1 1   21   15    2 f   35.923   3.1664   12.272   2.1846   8.6576   2.7381   18.605   3.6241   29.099   4.7047   42.746   4.2391 -13.64693 6.332757 
1 1 1   21   15    3 o   28.705   4.7426   10.923   2.7436   13.728   3.1565   2.2555   5.5489   36.703   4.3000   20.707   8.4546 15.99671 9.485278 
1 1 1   21   15    4 o   56.294   2.7918   32.296   3.0254   32.540   3.8052   31.879   4.9881   56.709   3.3550   55.879   4.4634 0.8300285 5.583681 
1 1 1   21   15    5 o   60.386   2.4312   37.081   2.9237   34.031   4.2013   39.946   4.0712   57.925   3.6265   62.846   3.2391 -4.921234 4.862426 
1 1 1   21   15    6 o   52.761   2.5138   28.241   2.6501   28.410   3.6737   28.057   3.8265   52.943   3.4694   52.579   3.6388 0.3645172 5.027699 
1 1 1   21   15    7 f   37.852   2.9312   14.625   2.2139   14.472   3.2323   14.761   3.0385   37.637   4.2941   38.067   3.9910 -0.4298744 5.862309 
1 1 1   21   15    8 o   36.047   3.0737   13.313   2.1614   17.365   3.1584   9.7428   2.9642   41.309   3.8228   30.786   4.8143 10.52341 6.147448 
1 1 1   21   15    9 o   32.093   3.2900   10.582   2.1093   10.037   2.9897   11.122   2.9763   31.246   4.7841   32.940   4.5178 -1.693735 6.580098 
1 1 1   21   15   10 o   77.391   2.7376   60.381   4.0940   58.627   5.1313   63.454   6.7911   76.031   3.3745   78.751   4.3118 -2.720490 5.475256 
1 1 1   21   15   11 o   68.104   3.1688   47.236   4.2971   41.732   5.8234   53.814   6.3670   63.747   4.5675   72.460   4.3934 -8.713295 6.337546 
1 1 1   21   15   12 o   44.992   3.5241   20.838   3.1560   20.039   4.2306   21.842   4.7392   44.077   4.7992   45.907   5.1618 -1.829967 7.048110 
1 1 1   21   15   13 o   16.340   4.2560   2.3295   1.8351   1.7761   2.8440   2.7243   2.4022   15.869   6.1972   16.812   5.8352 -0.9436769 8.512051 
1 1 1   21   15   14 o   31.299   3.6900   10.428   2.2208   8.3724   3.1484   12.465   3.1332   27.790   5.8487   34.808   4.5006 -7.017883 7.379901 
1 1 1   21   15   15 o   45.251   3.0588   21.046   2.7625   19.322   3.8690   22.840   3.9457   43.320   4.4656   47.182   4.1814 -3.862202 6.117627 
1 1 1   21   15   16 o   42.226   2.9306   18.306   2.4008   18.226   3.0458   18.438   3.9011   42.244   3.6050   42.207   4.6214 0.3693390E-01 5.861169 
1 1 1   21   15   17 o   56.999   2.6533   32.737   2.9974   29.427   3.9302   37.340   4.6343   53.640   3.6635   60.358   3.8390 -6.717365 5.306530 
1 1 1   21   15   18 o   34.701   4.4944   12.568   2.5663   12.129   2.9119   14.095   5.4312   34.297   4.2452   35.105   7.9232 -0.8082466 8.988758 
1 1 1   21   15   19 o   18.864   4.8309   2.6049   2.3654   5.9419   3.9752   0.7759   2.9431   23.179   7.5156   14.550   6.0718 8.629767 9.661845 
1 1 1   21   15   20 o   63.605   3.2769   43.132   3.7854   44.522   4.5473   39.996   6.8315   65.915   3.4494   61.296   5.5726 4.618824 6.553810 
1 1 1   21   15   21 o   45.142   4.2279   21.964   3.7647   21.839   4.9384   22.137   5.8172   45.266   5.4548   45.017   6.4611 0.2487030 8.455835 
1 1 1   21   15   22 o   51.523   2.8539   27.176   2.9084   25.257   3.7920   29.917   4.5325   49.433   3.8355   53.614   4.2270 -4.180943 5.707714 
1 1 1   21   15   23 o   31.010   4.1466   11.829   2.3438   14.883   2.9611   6.7055   3.8355   37.904   3.9060   24.117   7.3157 13.78720 8.293191 
1 1 1   21   15   24 o   30.223   4.2906   10.287   2.5417   6.8655   3.5335   13.956   3.6587   24.291   6.9308   36.156   5.0596 -11.86456 8.581133 
1 1 1   21   15   25 o   36.212   4.1753   14.494   2.9459   13.213   4.1582   15.785   4.1742   34.181   6.3205   38.243   5.4574 -4.061863 8.350608 
1 1 1   21   15   26 o   20.849   4.6980   4.8840   3.0413 -11.9925   7.1229   8.6466   3.3632   14.229   7.0076   27.469   6.2594 -13.23995 9.396043 
1 1 1   21   15   27 o   15.188   4.6007   0.3955   2.6004   2.1602   3.4553  -1.9097   3.9490   16.749   6.7353   13.627   6.2690 3.121726 9.201373 
1 1 1   21   15   28 o   30.826   5.3174   11.540   3.1580   11.296   3.9432   11.976   5.2737   31.039   6.5552   30.614   8.3743 0.4253006 10.63478 
1 1 1   21   15   29 o   41.435   5.0877   20.657   3.7616   21.131   4.5621   19.650   6.6483   43.936   5.1917   38.934   8.7513 5.001953 10.17546 
1 1 1   21   15   30 o   18.225   5.4458   0.7688   3.4043  -2.0966   4.2350   6.0022   5.7233   13.863   6.4214   22.587   8.7974 -8.724356 10.89167 
1 1 1   21   15   31 f   19.070   4.9998   3.9603   2.5308   4.9565   3.8477   3.2008   3.3598   20.460   7.3565   17.680   6.7730 2.779337 9.999579 
1 1 1   21   15   32 o   17.351   4.8333   3.0345   2.4790   2.5159   3.6641   3.4722   3.3665   16.850   6.8735   17.852   6.7968 -1.002308 9.666515 
1 1 1   21   15   33 o   43.996   5.5569   24.609   4.7539   28.849   6.9472   20.876   6.5191   48.515   7.1598   39.477   8.5001 9.038769 11.11372 
1 1 1   21   15   34 o   24.975   4.8470   7.6563   2.7137   12.801   4.1470   3.8040   3.5887   31.834   6.7220   18.117   6.9847 13.71734 9.693934 
1 1 1   21   15   35 f   45.073   4.2909   24.870   3.6085   29.381   4.8883   19.470   5.3490   51.187   4.7750   38.958   7.1306 12.22917 8.581717 
1 1 1   21   15   36 o   45.620   4.3921   24.234   3.8369   21.362   4.6974   29.993   6.6511   42.641   5.5081   48.599   6.8428 -5.958389 8.784265 
1 1 1   21   16    0 o   57.634   2.3975   33.774   3.8801   33.774   3.8801   33.774   3.8801   57.634   3.3906   57.634   3.3906 -0.000000 0.000000 
1 1 1   21   16    1 o   40.447   2.6665   16.658   2.1525   17.456   3.0011   15.812   3.0890   41.472   3.6182   39.422   3.9179 2.050056 5.333025 
1 1 1   21   16    2 o   14.965   4.5103   0.6818   2.0119   1.0731   2.2358  -0.9832   4.6122   13.678   5.4498   16.252   7.1883 -2.574123 9.020663 
1 1 1   21   16    3 o   61.840   2.9405   39.379   3.6003   43.055   4.9246   35.159   5.2769   65.075   3.7838   58.606   4.5020 6.468857 5.880930 
1 1 1   21   16    4 o   84.176   2.6664   72.411   4.3470   73.555   5.5274   70.556   7.0381   85.234   3.2425   83.118   4.2338 2.116142 5.332780 
1 1 1   21   16    5 o   50.628   2.5466   26.059   2.5739   27.893   3.6447   24.235   3.6355   52.433   3.4755   48.822   3.7232 3.611000 5.093285 
1 1 1   21   16    6 f   51.473   2.5137   26.893   2.5822   24.599   3.6055   29.309   3.7000   49.196   3.6644   53.750   3.4419 -4.554474 5.027361 
1 1 1   21   16    7 o   26.135   4.1060   7.4443   2.0611   6.9058   3.2508   7.8063   2.6653   25.169   6.4329   27.101   5.1044 -1.931690 8.212034 
1 1 1   21   16    8 o   38.322   3.4601   14.737   2.6177   12.476   3.3996   18.029   4.1027   34.807   4.8835   41.837   4.9032 -7.030590 6.920219 
1 1 1   21   16    9 f   16.890   4.5923   1.9687   2.2258   3.2535   3.2436   0.8252   3.0600   18.759   6.7535   15.020   6.2248 3.739253 9.184663 
1 1 1   21   16   10 o   41.097   3.4152   16.848   2.6771   15.617   3.2728   19.338   4.6541   39.058   4.1896   43.136   5.3946 -4.077644 6.830461 
1 1 1   21   16   11 o   21.284   4.2258   5.1341   2.0838   1.4476   3.4084   7.3346   2.6333   16.398   6.6499   26.170   5.2160 -9.772291 8.451505 
1 1 1   21   16   12 o   42.155   3.8372   15.170   2.8607   26.768   6.0459   11.824   3.2472   50.471   5.9896   33.839   4.7980 16.63172 7.674379 
1 1 1   21   16   13 o   22.107   4.8873   5.1856   2.3971   5.9959   3.5539   4.5093   3.2470   23.448   7.0280   20.767   6.7933 2.680382 9.774540 
1 1 1   21   16   14 o   53.354   2.9837   29.541   3.1469   25.236   4.5399   33.522   4.3660   49.444   4.5909   57.264   3.8121 -7.820702 5.967331 
1 1 1   21   16   15 o   18.549   4.1167   3.7413   1.7791   4.8158   2.2098   1.7615   2.9996   21.061   5.2569   16.037   6.3366 5.024403 8.233371 
1 1 1   21   16   16 o   64.818   2.6038   43.166   3.3535   45.012   4.5558   40.984   4.9542   66.433   3.4289   63.203   3.9193 3.230167 5.207520 
1 1 1   21   16   17 o   19.652   5.0001   2.5579   1.9017   1.8689   2.0555   6.6522   5.0109   14.617   5.3649   24.687   8.4392 -10.06966 10.00012 
1 1 1   21   16   18 o   25.955   5.2084   6.6387   2.4909   5.5851   2.8370   10.184   5.2043   22.449   6.1426   29.461   8.4129 -7.012781 10.41676 
1 1 1   21   16   19 o   11.468   3.6605  -1.3864   1.8617   0.1927   2.3520  -4.0356   3.0463   12.483   5.3277   10.453   5.0212 2.030325 7.320920 
1 1 1   21   16   20 o   17.555   4.4018   2.7651   1.8732   1.9751   2.3123   4.2733   3.1950   15.118   5.6649   19.991   6.7387 -4.872737 8.803511 
1 1 1   21   16   21 o   43.202   4.4345   20.124   3.7713   19.147   4.8758   21.578   5.9500   42.178   5.7800   44.225   6.7270 -2.046616 8.869072 
1 1 1   21   16   22 o   17.130   4.4723   2.7099   1.9388   2.6600   2.3538   2.8151   3.4192   16.387   5.7675   17.873   6.8368 -1.486765 8.944587 
1 1 1   21   16   23 o   54.156   2.6675   30.281   2.7716   29.941   3.4577   30.892   4.6356   54.003   3.2014   54.310   4.2677 -0.3065414 5.335049 
1 1 1   21   16   24 o   21.136   4.1854   5.2360   1.8260   5.8620   2.2121   3.8975   3.2347   23.081   4.9360   19.191   6.7606 3.889626 8.370763 
1 1 1   21   16   25 o   27.746   5.1086   9.1130   2.8530   9.1420   4.2822   9.0898   3.8258   27.623   7.5415   27.869   6.8933 -0.2457390 10.21723 
1 1 1   21   16   26 o   26.429   5.7181   4.3411   3.0422   18.317   7.0588   1.1532   3.3713   37.426   9.4284   15.431   6.4725 21.99406 11.43629 
1 1 1   21   16   27 o   24.633   5.2968   7.2965   2.8070   6.7383   3.6553   8.0990   4.3823   23.695   7.1327   25.571   7.8326 -1.875637 10.59361 
1 1 1   21   16   28 o   14.931   4.2704   0.6885   2.1948  -2.2208   3.1123   3.5663   3.0955   11.612   5.4272   18.249   6.5948 -6.637022 8.540830 
1 1 1   21   16   29 o   21.203   5.2150   3.8378   3.2118  -1.4340   4.4056   9.8179   4.6922   14.629   6.6843   27.777   8.0067 -13.14771 10.43009 
1 1 1   21   16   30 o   31.452   4.8527   12.369   3.0005   9.2120   4.6570   14.611   3.9234   26.653   8.0565   36.251   5.4116 -9.597773 9.705307 
1 1 1   21   16   31 o   27.940   4.2960   9.5264   2.6073   3.4876   3.6614   15.739   3.7137   18.149   7.0431   37.732   4.9211 -19.58350 8.591970 
1 1 1   21   16   32 o   16.373   4.7824   1.3907   2.6408  -0.8916   3.4929   4.4358   4.0346   13.211   6.0111   19.535   7.4399 -6.323602 9.564752 
1 1 1   21   16   33 o   18.086   5.1650   3.3105   2.8415   4.0510   4.4894   2.8156   3.6703   19.082   7.6758   17.090   6.9130 1.992390 10.32996 
1 1 1   21   16   34 f   14.570   4.4513   0.8804   2.3968   2.1665   3.4936  -0.2632   3.2942   15.959   6.6348   13.180   5.9359 2.779052 8.902530 
1 1 1   21   16   35 o   19.256   4.9457   4.5701   2.4894   5.7828   3.6120   3.4728   3.4357   20.971   7.1650   17.540   6.8194 3.431087 9.891446 
1 1 1   21   17    0 o   93.567   2.3064   88.435   6.0876   88.435   6.0876   88.435   6.0876   93.567   3.2618   93.567   3.2618 -0.000000 0.000000 
1 1 1   21   17    1 o   47.137   2.5483   22.538   2.4001   23.372   3.4893   21.789   3.3066   47.957   3.6380   46.317   3.5695 1.639069 5.096696 
1 1 1   21   17    2 o   36.075   4.5845   12.654   2.8350   11.401   3.2456   16.686   5.8227   33.283   4.8758   38.867   7.7652 -5.584084 9.169059 
1 1 1   21   17    3 o   46.001   3.1391   22.728   2.7385   26.732   3.5837   17.108   4.2456   51.318   3.4916   40.685   5.2178 10.63344 6.278260 
1 1 1   21   17    4 o   26.456   3.5274   7.3532   1.8261   7.8986   2.5647   6.7923   2.6008   27.739   4.6229   25.173   5.3292 2.566294 7.054896 
1 1 1   21   17    5 o   94.717   2.3229   90.900   4.3998   89.070   6.1644   92.800   6.2817   93.744   3.2878   95.689   3.2823 -1.944862 4.645820 
1 1 1   21   17    6 o   32.528   3.7028   11.518   2.1883   12.439   2.7263   9.8513   3.6687   34.930   3.9025   30.125   6.2939 4.805187 7.405598 
1 1 1   21   17    7 o   38.487   6.0792   11.599   2.8135   10.527   2.9290   24.394   10.119   32.007   4.5756   44.968   11.265 -12.96118 12.15845 
1 1 1   21   17    8 o   16.963   4.5379   2.3332   2.1194   2.8368   2.8044   1.6626   3.2363   17.524   6.2825   16.402   6.5499 1.121223 9.075882 
1 1 1   21   17    9 o   16.938   4.4766   2.4213   2.0215   2.5012   2.6158   2.3029   3.1851   16.690   6.0593   17.186   6.5913 -0.4954090 8.953223 
1 1 1   21   17   10 o   86.176   3.4981   77.700   5.2427   74.968   10.257   78.665   6.0996   84.404   6.0762   87.947   3.4678 -3.543213 6.996112 
1 1 1   21   17   11 o   56.855   3.6826   33.023   3.6266   34.690   7.2921   32.475   4.1803   57.271   6.3664   56.439   3.7033 0.8319550 7.365146 
1 1 1   21   17   12 o   87.963   3.4259   79.536   5.2814   81.156   10.366   78.968   6.1379   87.851   5.8997   88.076   3.4844 -0.2243729 6.851848 
1 1 1   21   17   13 o   22.467   4.6413   5.2740   2.1822   6.9382   3.5248   4.2396   2.7788   24.987   6.8512   19.946   6.2631 5.041019 9.282542 
1 1 1   21   17   14 o   34.999   3.2066   12.419   2.2212   10.482   2.9214   15.073   3.4194   31.815   4.5912   38.183   4.4777 -6.367817 6.413204 
1 1 1   21   17   15 o   77.824   2.4709   61.900   3.8354   63.057   5.2639   60.591   5.5997   78.666   3.3457   76.982   3.6370 1.684105 4.941825 
1 1 1   21   17   16 o   33.227   4.5873   12.809   2.6235   13.717   3.0792   10.403   5.0112   36.465   4.2221   29.989   8.1453 6.475510 9.174582 
1 1 1   21   17   17 o   61.251   3.0018   37.827   3.4325   36.103   4.1280   41.691   6.1791   59.391   3.4753   63.111   4.8954 -3.720287 6.003604 
1 1 1   21   17   18 o   19.664   3.4928   4.0539   1.9262   7.9727   2.4179  -2.7541   3.1869   27.690   4.3661   11.639   5.4531 16.05021 6.985582 
1 1 1   21   17   19 o   40.658   3.1438   16.756   2.5161   14.479   3.2287   20.277   4.0149   37.286   4.3297   44.029   4.5593 -6.743130 6.287572 
1 1 1   21   17   20 o   17.634   4.3854   2.4245   1.9880   0.6529   2.5195   5.3477   3.2363   13.434   5.6129   21.834   6.7397 -8.399242 8.770870 
1 1 1   21   17   21 o   41.253   3.7757   17.672   3.0738   21.468   4.8388   15.104   3.9799   44.844   5.3952   37.663   5.2836 7.180595 7.551467 
1 1 1   21   17   22 o   22.873   4.9160   5.8739   2.2908   5.7772   2.6929   6.1273   4.3577   22.625   5.8933   23.121   7.8699 -0.4964886 9.831929 
1 1 1   21   17   23 o   30.067   3.8648   10.463   2.0939   11.607   2.5845   8.2760   3.5723   33.410   3.8679   26.724   6.6922 6.685905 7.729564 
1 1 1   21   17   24 o   23.667   4.3587   5.7804   2.0105   4.3322   2.4440   8.8117   3.5359   19.679   5.8130   27.655   6.4963 -7.975327 8.717357 
1 1 1   21   17   25 o   27.899   4.8723   9.2447   2.8034   12.536   3.9821   6.0111   3.9473   33.162   6.2333   22.637   7.4902 10.52557 9.744573 
1 1 1   21   17   26 o   29.039   6.7826   10.865   4.4055   13.514   7.5085   9.4746   5.4404   30.954   10.330   27.124   8.7920 3.830256 13.56528 
1 1 1   21   17   27 o   21.058   5.2418   4.7999   2.7285   3.3356   3.5049   7.0523   4.3470   18.233   6.9371   23.883   7.8603 -5.650177 10.48366 
1 1 1   21   17   28 o   24.397   5.4630   7.3730   2.9452   7.3319   3.7428   7.4399   4.7728   24.504   7.1794   24.290   8.2362 0.2146912 10.92607 
1 1 1   21   17   29 o   24.492   5.7635   7.5562   3.2794   6.7186   4.3362   8.6755   5.0124   23.213   7.8505   25.772   8.4404 -2.558733 11.52698 
1 1 1   21   17   30 o   19.834   5.0618   4.5951   2.5434   4.7997   4.0055   4.4569   3.2923   20.193   7.4777   19.475   6.8244 0.7182465 10.12369 
1 1 1   21   17   31 o   19.325   5.1137   4.3610   2.6391   4.2047   3.4377   4.5852   4.1181   18.947   6.9396   19.703   7.5128 -0.7555332 10.22742 
1 1 1   21   17   32 o   27.334   5.7029   9.5130   3.4179   14.350   5.3829   6.2457   4.4243   32.667   8.2357   22.001   7.8907 10.66556 11.40574 
1 1 1   21   17   33 o   16.389   4.8067   2.3976   2.5824   2.4895   3.7116   2.3113   3.5954   16.545   6.8561   16.233   6.7386 0.3122215 9.613309 
1 1 1   21   17   34 o   14.993   4.5805   1.1496   2.5191   1.7907   3.6117   0.5423   3.5153   15.685   6.6447   14.300   6.3064 1.385391 9.160939 
1 1 1   21   17   35 o   22.747   5.0677   6.9179   2.5923   8.6055   3.8776   5.5541   3.4859   25.063   7.2962   20.431   7.0352 4.632507 10.13549 
1 1 1   21   18    0 o   64.323   2.5478   42.107   4.6048   42.107   4.6048   42.107   4.6048   64.323   3.6032   64.323   3.6032 -0.000000 0.000000 
1 1 1   21   18    1 o   73.198   3.5755   55.478   4.3511   55.586   4.9457   55.110   9.1523   74.020   3.3408   72.376   6.3227 1.643623 7.151070 
1 1 1   21   18    2 o   23.714   4.3192   5.9220   2.1132   3.9079   2.8340   8.4446   3.1716   19.472   6.3466   27.955   5.8604 -8.483759 8.638489 
1 1 1   21   18    3 o   44.720   2.6616   20.374   2.3804   20.087   3.3550   20.664   3.3778   44.400   3.7782   45.039   3.7498 -0.6396446 5.323118 
1 1 1   21   18    4 o   32.074   3.8114   11.390   2.2198   12.652   2.7818   9.1761   3.6833   35.200   3.9513   28.949   6.5187 6.251614 7.622767 
1 1 1   21   18    5 o   81.252   2.6847   68.239   4.2335   71.540   5.4528   63.229   6.7170   83.973   3.2467   78.532   4.2766 5.440811 5.369441 
1 1 1   21   18    6 o   58.061   2.8693   34.708   3.2269   35.415   4.1100   33.572   5.2101   59.010   3.4825   57.113   4.5612 1.896847 5.738662 
1 1 1   21   18    7 o   36.887   3.4800   14.466   2.3848   15.259   2.9326   12.917   4.0977   38.671   3.7917   35.103   5.8366 3.567955 6.960057 
1 1 1   21   18    8 o   57.670   2.7609   34.143   3.1481   32.762   4.7691   35.209   4.1910   56.530   4.2182   58.810   3.5632 -2.280670 5.521724 
1 1 1   21   18    9 o   58.854   3.7239   31.906   3.7014   44.204   8.1974   28.757   4.1483   64.659   6.3390   53.050   3.9098 11.60878 7.447805 
1 1 1   21   18   10 o   19.567   4.5769   3.5254   2.0709   5.7194   3.4124   2.2463   2.6056   22.915   6.8904   16.219   6.0260 6.695948 9.153745 
1 1 1   21   18   11 o   17.977   4.3594   2.1619   1.9967   5.8988   3.3488   0.1007   2.4871   23.173   6.7916   12.781   5.4674 10.39187 8.718875 
1 1 1   21   18   12 o   71.946   2.7942   52.814   3.9592   54.843   6.2083   51.422   5.1401   72.958   4.2547   70.933   3.6232 2.024681 5.588387 
1 1 1   21   18   13 o   58.087   2.7641   34.664   3.2062   33.224   4.5941   36.030   4.4765   56.860   4.0399   59.314   3.7736 -2.453880 5.528143 
1 1 1   21   18   14 o   62.980   2.6071   40.547   3.2806   39.692   4.5225   41.497   4.7661   62.302   3.6295   63.658   3.7435 -1.355797 5.214165 
1 1 1   21   18   15 o   32.027   3.3975   10.743   2.1538   11.106   2.8812   10.284   3.2425   32.748   4.3990   31.306   5.1787 1.441675 6.794928 
1 1 1   21   18   16 o   26.436   4.5129   8.5712   2.3080   9.8988   2.7051   5.0181   4.4254   30.876   4.3806   21.995   7.8914 8.880280 9.025739 
1 1 1   21   18   17 o   15.455   4.1172   1.9099   1.6985   1.4095   2.1572   2.7261   2.7551   13.876   5.4018   17.033   6.2151 -3.156672 8.234457 
1 1 1   21   18   18 o   22.040   4.5840   4.9486   2.0317   3.9941   2.4329   7.1479   3.6929   19.123   5.8317   24.958   7.0740 -5.835888 9.167914 
1 1 1   21   18   19 o   37.073   3.6516   15.258   2.4906   16.929   3.1871   12.637   3.9918   40.434   3.9411   33.712   6.1484 6.721741 7.303116 
1 1 1   21   18   20 o   48.103   2.9384   23.856   2.7924   22.754   3.6409   25.430   4.3516   46.885   3.8828   49.322   4.4114 -2.437401 5.876795 
1 1 1   21   18   21 o   11.989   3.8959  -1.8941   2.1725  -0.8944   3.0221  -2.9632   3.1251   12.717   5.7083   11.261   5.3035 1.455797 7.791746 
1 1 1   21   18   22 o   26.857   4.8442   8.5513   2.4410   8.8766   2.8592   7.6768   4.6877   28.410   5.2277   25.305   8.1571 3.105583 9.688473 
1 1 1   21   18   23 o   23.087   4.6648   4.5247   2.0070   2.9814   2.2620   10.235   4.3510   16.834   5.6701   29.340   7.4088 -12.50651 9.329520 
1 1 1   21   18   24 o   11.023   3.6762  -2.8801   2.1371  -3.0001   3.0854  -2.7694   2.9631   11.086   5.2352   10.960   5.1625 0.1255484 7.352467 
1 1 1   21   18   25 f   54.074   3.7222   31.625   4.0132   28.738   5.4545   35.032   5.9259   51.361   5.3100   56.787   5.2176 -5.426426 7.444432 
1 1 1   21   18   26 o   39.085   5.1311   19.185   3.6741   21.971   4.6443   14.524   6.0064   44.884   5.1737   33.286   8.8626 11.59806 10.26218 
1 1 1   21   18   27 o   17.633   5.6131  -0.4837   3.7227   3.3078   7.0409  -1.9550   4.3859   21.034   9.1024   14.233   6.5707 6.800384 11.22625 
1 1 1   21   18   28 o   27.624   5.7428   9.8469   3.4084   10.986   4.7431   8.6311   4.9010   29.421   7.8947   25.828   8.3421 3.593132 11.48552 
1 1 1   21   18   29 o   23.578   5.2501   7.0595   2.7585   6.4869   4.4179   7.4254   3.5316   22.639   7.9080   24.516   6.9079 -1.876389 10.50030 
1 1 1   21   18   30 o   18.870   5.0605   3.9020   2.6130   5.2205   4.0261   2.9424   3.4346   20.563   7.5121   17.176   6.7826 3.386459 10.12104 
1 1 1   21   18   31 o   24.805   5.2944   7.6128   2.8790   5.4527   3.7514   10.708   4.4907   20.962   7.2905   28.649   7.6792 -7.686583 10.58872 
1 1 1   21   18   32 o   22.653   5.1343   6.2860   2.7270   10.050   4.2747   3.7030   3.5412   27.307   7.5696   18.000   6.9387 9.306900 10.26857 
1 1 1   21   18   33 o   16.098   4.7515   1.8338   2.6207   3.8544   3.7998   0.0006   3.6193   18.256   7.1564   13.940   6.2523 4.316195 9.502900 
1 1 1   21   18   34 o   17.239   4.8965   3.1511   2.5738   3.6871   3.7970   2.6954   3.5007   17.952   7.1179   16.526   6.7261 1.426147 9.793082 
1 1 1   21   19    0 o   21.092   4.8899   5.7919   2.5768   5.7919   2.5768   5.7919   2.5768   21.092   6.9154   21.092   6.9154 -0.000000 0.000000 
1 1 1   21   19    1 f   59.714   3.9890   37.410   4.2107   37.602   4.9358   36.898   8.0704   60.613   4.0716   58.816   6.8608 1.797733 7.977987 
1 1 1   21   19    2 o  102.795   3.6559  112.704   6.2403  115.416   7.1349  103.879   12.872  106.589   3.3469   99.000   6.5008 7.588959 7.311787 
1 1 1   21   19    3 o   14.894   4.1192   1.4923   1.7639   1.2643   2.3238   1.8024   2.7094   14.113   5.5770   15.675   6.0637 -1.562116 8.238456 
1 1 1   21   19    4 o   79.304   2.6855   63.841   4.1122   62.895   5.1657   65.478   6.7945   78.708   3.2816   79.901   4.2518 -1.193604 5.370904 
1 1 1   21   19    5 o   11.325   3.6531  -1.3947   1.7086  -1.5853   2.0717  -0.9895   3.0213   9.7672   4.5117   12.882   5.7467 -3.114664 7.306126 
1 1 1   21   19    6 o   49.539   2.8548   25.563   2.7602   22.605   4.2419   27.735   3.6350   46.864   4.5258   52.214   3.4809 -5.349674 5.709570 
1 1 1   21   19    7 f   62.935   2.7238   40.458   3.4206   40.593   5.0124   40.341   4.6796   62.988   3.9788   62.882   3.7210 0.1068649 5.447659 
1 1 1   21   19    8 o   58.097   2.7804   34.335   3.2205   37.530   4.7864   31.692   4.3532   60.545   3.9528   55.650   3.9112 4.894394 5.560764 
1 1 1   21   19    9 o   47.224   3.7463   19.598   3.1881   33.120   6.4781   15.276   3.6623   56.061   5.7778   38.386   4.7703 17.67484 7.492565 
1 1 1   21   19   10 o   53.897   2.6573   29.766   2.8605   28.080   4.0516   31.441   4.0393   52.336   3.8708   55.458   3.6417 -3.121353 5.314615 
1 1 1   21   19   11 o   49.132   2.7650   24.710   2.7129   23.825   3.7144   25.723   3.9718   48.209   3.8524   50.055   3.9674 -1.845654 5.530040 
1 1 1   21   19   12 o   37.503   3.8166   13.723   2.7568   19.246   4.7301   10.882   3.3925   42.770   5.5296   32.236   5.2620 10.53469 7.633171 
1 1 1   21   19   13 o   44.512   3.6552   20.972   3.1317   19.889   5.0911   21.632   3.9720   43.279   5.8817   45.746   4.3414 -2.467129 7.310456 
1 1 1   21   19   14 f   50.048   2.7412   25.863   2.7313   28.394   3.8410   23.275   3.8845   52.613   3.6503   47.483   4.0904 5.129761 5.482330 
1 1 1   21   19   15 o   68.875   2.9758   48.911   3.8666   48.394   4.7347   49.946   6.6999   68.732   3.4443   69.019   4.8537 -0.2869873 5.951649 
1 1 1   21   19   16 f   35.572   4.2971   12.792   2.6367   11.660   3.0382   16.246   5.3074   33.408   4.5472   37.735   7.2927 -4.327911 8.594173 
1 1 1   21   19   17 o   16.348   4.4526   2.1481   1.9474   1.9853   2.3589   2.4967   3.4512   15.194   5.7160   17.503   6.8285 -2.308566 8.905107 
1 1 1   21   19   18 o   30.346   3.7430   10.097   2.1452   10.675   2.7616   9.2165   3.4064   31.999   4.3152   28.692   6.1172 3.307661 7.486061 
1 1 1   21   19   19 o   15.196   4.1333   1.8631   1.8001   2.6891   2.1968   0.1749   3.1408   16.279   5.5869   14.113   6.0930 2.165729 8.266694 
1 1 1   21   19   20 o   34.845   3.7215   13.603   2.3835   14.949   3.0358   11.440   3.8486   37.878   4.0074   31.813   6.2721 6.065306 7.443046 
1 1 1   21   19   21 o   26.773   4.4649   8.2617   2.3745   9.8656   3.3231   6.5884   3.3941   29.708   5.7998   23.838   6.7898 5.869711 8.929730 
1 1 1   21   19   22 o   34.682   3.4599   12.734   2.3890   12.024   3.1992   13.630   3.5918   33.655   4.7528   35.709   5.0293 -2.053848 6.919754 
1 1 1   21   19   23 o   17.257   4.6117   2.9199   1.9399   3.4106   2.1159   0.3329   4.8584   17.603   5.4529   16.911   7.4389 0.6924591 9.223389 
1 1 1   21   19   24 o   18.284   4.8577   3.2979   2.4362   4.1377   3.4194   2.4322   3.4719   19.475   6.9417   17.092   6.7972 2.382927 9.715412 
1 1 1   21   19   25 f   31.006   4.9896   11.662   3.0245   12.747   4.0855   10.346   4.4990   33.123   6.3955   28.889   7.6603 4.233471 9.979148 
1 1 1   21   19   26 o   28.067   4.7251   9.3577   2.6124   10.099   3.8537   8.7272   3.5534   29.075   6.7510   27.059   6.6130 2.015913 9.450242 
1 1 1   21   19   27 o   20.765   8.1267   0.0000   0.0000  ?   ?    4.6574   4.8960  ?   ?    20.765   8.1267      ?      ? 
1 1 1   21   19   28 o   55.204   4.0567   35.719   4.0109   30.508   7.1012   38.160   4.8604   50.545   7.0247   59.864   4.0596 -9.318977 8.113384 
1 1 1   21   19   29 o   43.176   3.8924   20.755   3.3278   24.361   5.1623   18.192   4.3531   46.251   5.5807   40.101   5.4277 6.150787 7.784831 
1 1 1   21   19   30 o   31.460   5.1571   12.129   3.1639   9.5668   4.0952   15.923   4.9831   27.290   7.3414   35.630   7.2447 -8.339689 10.31416 
1 1 1   21   19   31 o   26.600   5.4459   9.1610   3.0117   11.659   4.8553   7.5988   3.8395   29.166   8.0603   24.033   7.3255 5.133902 10.89182 
1 1 1   21   19   32 o   24.781   4.9409   8.2582   2.6073   6.6545   4.0416   9.4015   3.4124   22.123   7.5791   27.438   6.3408 -5.314735 9.881752 
1 1 1   21   19   33 o   13.638   4.3375  -0.3548   2.4813   1.0777   3.7004  -1.5252   3.3447   15.038   6.5542   12.237   5.6831 2.800866 8.674988 
1 1 1   21   19   34 o   12.756   4.1161  -0.5718   2.3386  -1.4573   3.5753   0.0903   3.0917   12.516   5.8370   12.996   5.8050 -0.4799175 8.232213 
1 1 1   21   20    0 o   87.887   4.6613   80.933   11.458   80.933   11.458   80.933   11.458   87.887   6.5921   87.887   6.5921 -0.000000 0.000000 
1 1 1   21   20    1 o   82.359   4.1572   71.203   6.7812   70.862   8.9887   71.654   10.331   82.406   5.4539   82.311   6.2756 0.9447479E-01 8.314330 
1 1 1   21   20    2 f   34.043   4.0419   12.698   2.5810   8.1517   3.6479   17.255   3.6523   27.142   6.7419   40.943   4.4602 -13.80187 8.083733 
1 1 1   21   20    3 o   12.411   5.2397   0.0000   0.0000  ?   ?    0.2773   2.2332  ?   ?    12.411   5.2397      ?      ? 
1 1 1   21   20    4 o   16.274   3.9961   2.3425   1.6316   3.7182   2.4445   1.2372   2.1910   18.775   5.8700   13.772   5.4239 5.002731 7.992269 
1 1 1   21   20    5 o   28.866   4.0742   9.6048   2.2839   4.9984   3.3925   13.423   3.0888   21.611   6.9366   36.122   4.2755 -14.51023 8.148382 
1 1 1   21   20    6 o   67.346   2.7136   46.408   3.6360   46.787   5.4329   46.100   4.8934   67.516   4.0234   67.175   3.6423 0.3413773 5.427112 
1 1 1   21   20    7 o   13.501   3.8723   0.9446   1.6145   1.0369   2.1180   0.8165   2.4943   13.261   5.2978   13.741   5.6491 -0.4795885 7.744576 
1 1 1   21   20    8 o   62.624   2.8910   40.698   3.5608   37.974   5.4439   42.735   4.7074   60.597   4.4919   64.651   3.6406 -4.053757 5.781964 
1 1 1   21   20    9 o   61.973   2.5136   39.267   3.1116   40.219   4.3292   38.250   4.4754   62.790   3.4474   61.157   3.6590 1.632484 5.027151 
1 1 1   21   20   10 o   19.754   4.0362   4.1604   1.9275   6.6979   2.5600   0.8397   2.9287   24.851   5.3067   14.657   6.0830 10.19311 8.072407 
1 1 1   21   20   11 o   28.526   4.0637   8.8528   2.2717   11.271   3.2378   6.5080   3.1881   32.866   4.9258   24.186   6.4646 8.680542 8.127390 
1 1 1   21   20   12 o   16.935   4.6564   2.2098   2.3056   0.2913   3.9058   3.2358   2.8563   15.804   6.8085   18.066   6.3540 -2.261920 9.312824 
1 1 1   21   20   13 o   29.080   4.5093   9.5990   2.5409   8.0567   4.0909   10.568   3.2421   26.483   7.4260   31.677   5.1175 -5.193369 9.018528 
1 1 1   21   20   14 o   32.307   4.4875   11.357   2.7038   11.026   3.3250   12.003   4.6458   32.309   5.1457   32.305   7.3534 0.4096985E-02 8.975022 
1 1 1   21   20   15 o   45.369   3.6243   22.070   3.0642   22.658   3.7523   20.892   5.3088   46.773   4.0112   43.964   6.0376 2.808933 7.248615 
1 1 1   21   20   16 o   26.929   4.4591   8.4100   2.3306   9.2803   2.8687   6.7206   3.9969   29.684   4.8321   24.174   7.4956 5.509840 8.918179 
1 1 1   21   20   17 o   70.437   2.5761   51.205   3.6064   51.922   4.8603   50.327   5.3797   71.112   3.4174   69.763   3.8557 1.348587 5.152163 
1 1 1   21   20   18 o   16.761   4.1889   2.3155   1.7772   0.9864   2.2494   4.5232   2.8992   13.310   5.4004   20.212   6.4049 -6.901732 8.377764 
1 1 1   21   20   19 o   34.887   3.4209   12.833   2.3207   12.530   2.9450   13.330   3.7696   34.576   4.2586   35.198   5.3548 -0.6214943 6.841781 
1 1 1   21   20   20 o   35.233   3.0740   12.909   2.1247   12.393   2.7287   13.705   3.3863   34.492   3.9556   35.974   4.7065 -1.482380 6.147985 
1 1 1   21   20   21 o   22.505   4.5799   5.8654   2.2364   4.2490   3.2744   7.2787   3.0618   19.758   6.8170   25.252   6.1181 -5.494390 9.159833 
1 1 1   21   20   22 o   43.530   2.8246   19.482   2.4281   15.745   3.2221   24.392   3.6937   38.703   4.1626   48.358   3.8191 -9.654930 5.649123 
1 1 1   21   20   23 o   29.421   4.1982   10.627   2.0968   11.554   2.4339   7.9596   4.1295   33.294   3.6552   25.548   7.5591 7.746031 8.396441 
1 1 1   21   20   24 o   27.683   6.9676   9.2937   3.7865   9.0248   4.0063   11.544   11.590   27.226   7.2330   28.140   11.911 -0.9140148 13.93522 
1 1 1   21   20   25 o   39.910   3.6591   17.061   2.8898   20.390   4.4849   14.698   3.7788   43.154   5.1963   36.665   5.1531 6.489323 7.318200 
1 1 1   21   20   26 o   16.784   5.0682  -0.4065   3.1130  -3.7288   3.9550   5.0032   5.0468   12.323   5.8700   21.244   8.2638 -8.920709 10.13649 
1 1 1   21   20   27 f   12.592   5.5511   0.0000   0.0000  ?   ?   -0.1197   2.7198  ?   ?    12.592   5.5511      ?      ? 
1 1 1   21   20   28 o   20.687   4.9246   5.2665   2.4277   4.5999   3.5662   5.8423   3.3143   19.675   7.0816   21.700   6.8452 -2.025595 9.849115 
1 1 1   21   20   29 o   20.627   4.9171   5.2340   2.4564   3.9241   3.5449   6.4440   3.4069   18.619   7.0066   22.635   6.9006 -4.016552 9.834184 
1 1 1   21   20   30 o   26.177   5.4844   9.3496   3.1646   7.3551   4.7936   10.890   4.2133   23.253   8.2260   29.101   7.2559 -5.848320 10.96886 
1 1 1   21   20   31 o   39.966   3.8086   18.597   2.9968   17.404   4.5276   19.527   3.9979   38.256   5.9175   41.676   4.7965 -3.419601 7.617265 
1 1 1   21   20   32 o   25.747   4.5993   8.8035   2.5024   5.4922   3.7889   11.366   3.3328   20.531   7.3083   30.963   5.5861 -10.43240 9.198660 
1 1 1   21   20   33 o   19.719   5.2944   3.0427   2.5875   10.479   5.4471   0.8759   2.9404   25.805   8.7988   13.633   5.8908 12.17198 10.58870 
1 1 1   21   21    1 o   28.289   4.1522   8.7705   2.2669   9.1988   3.0948   8.2747   3.3299   29.180   5.5043   27.398   6.2181 1.781982 8.304307 
1 1 1   21   21    2 f   81.362   3.2306   67.680   4.6688   70.397   9.0196   66.685   5.4568   81.834   5.5109   80.889   3.3730 0.9449844 6.461206 
1 1 1   21   21    3 o   36.290   4.4985   0.0000   0.0000  ?   ?    13.620   3.2650  ?   ?    36.290   4.4985      ?      ? 
1 1 1   21   21    4 o   14.442   5.6692   0.0000   0.0000  ?   ?    1.4333   2.3864  ?   ?    14.442   5.6692      ?      ? 
1 1 1   21   21    5 o   16.407   4.3073   2.3476   1.8977   1.4818   2.9848   2.9351   2.4586   15.615   6.2680   17.200   5.9097 -1.584638 8.614675 
1 1 1   21   21    6 o   27.136   4.1502   8.1506   2.1877   6.8642   3.1936   9.2879   3.0029   24.887   6.3851   29.385   5.3036 -4.497711 8.300481 
1 1 1   21   21    7 o   43.330   5.1216   17.026   3.3581   27.428   8.4613   15.081   3.6586   48.572   9.0475   38.089   4.8027 10.48226 10.24319 
1 1 1   21   21    8 o   42.710   3.3065   19.283   2.7488   17.148   4.2585   20.808   3.5991   40.434   5.2660   44.985   4.0003 -4.551643 6.613070 
1 1 1   21   21    9 o   46.615   3.2038   22.763   2.9324   21.291   4.5081   23.842   3.8607   45.113   4.9964   48.118   4.0117 -3.005581 6.407676 
1 1 1   21   21   10 o   55.256   3.0806   31.162   3.3626   34.842   5.2766   28.647   4.3634   57.865   4.5594   52.648   4.1440 5.217052 6.161278 
1 1 1   21   21   11 o   11.021   3.4415  -0.7576   1.5669   0.6160   1.9493  -3.2659   2.6341   12.127   4.9913   9.9136   4.7396 2.213844 6.883061 
1 1 1   21   21   12 o   25.378   4.3368   7.1947   2.1745   7.0654   2.9591   7.3466   3.2062   25.186   5.9598   25.570   6.3017 -0.3840466 8.673570 
1 1 1   21   21   13 o   50.255   3.7897   26.899   3.7973   27.580   5.2183   26.132   5.5360   51.068   5.1092   49.441   5.5986 1.627541 7.579474 
1 1 1   21   21   14 o   17.011   4.7016   2.0603   2.2402   1.3033   2.7823   3.4559   3.7775   14.837   6.0119   19.186   7.2303 -4.348233 9.403176 
1 1 1   21   21   15 o   44.095   3.0715   20.243   2.7017   22.343   3.9053   18.314   3.7414   46.338   4.2139   41.851   4.4699 4.487263 6.143056 
1 1 1   21   21   16 o   26.561   4.3046   7.9215   2.2384   7.7977   3.1263   8.0518   3.2065   26.358   6.0544   26.763   6.1207 -0.4058666 8.609218 
1 1 1   21   21   17 o   40.366   3.2607   17.638   2.5505   20.458   3.4251   14.129   3.8211   44.398   3.8573   36.333   5.2584 8.065285 6.521497 
1 1 1   21   21   18 o   42.758   3.0545   19.338   2.5710   20.168   3.4017   18.231   3.9264   44.041   3.8620   41.475   4.7334 2.565285 6.108992 
1 1 1   21   21   19 o   36.233   3.0908   12.998   2.1735   10.032   2.7276   18.158   3.5973   30.879   4.4165   41.587   4.3251 -10.70740 6.181589 
1 1 1   21   21   20 o   38.819   2.9650   15.852   2.2440   16.022   2.8840   15.591   3.5722   39.297   3.6695   38.342   4.6584 0.9544868 5.930099 
1 1 1   21   21   21 o   39.485   4.2946   18.564   3.0572   24.243   4.1173   11.585   4.5642   47.932   4.2949   31.039   7.4383 16.89273 8.589273 
1 1 1   21   21   22 o   25.669   4.4527   7.1690   2.1500   6.1732   2.5898   9.3774   3.8568   23.277   5.6188   28.060   6.9092 -4.783211 8.905492 
1 1 1   21   21   23 o   15.458   4.1695   2.1332   1.8715   3.2035   2.2263  -0.4452   3.4555   17.095   5.6252   13.820   6.1560 3.275433 8.339009 
1 1 1   21   21   24 o   19.674   5.8140   3.2292   3.7828   1.3244   6.5672   4.1750   4.6276   19.257   8.5396   20.091   7.8920 -0.8341656 11.62795 
1 1 1   21   21   25 o   32.826   8.2787   0.0000   0.0000  ?   ?    13.830   5.4378  ?   ?    32.826   8.2787      ?      ? 
1 1 1   21   21   26 f   30.090   9.1642   0.0000   0.0000  ?   ?    12.571   6.0106  ?   ?    30.090   9.1642      ?      ? 
1 1 1   21   21   27 o   46.227   5.3871   26.479   3.7810   26.764   8.3270   26.405   4.2436   43.006   9.8827   49.447   4.2911 -6.441463 10.77412 
1 1 1   21   21   28 o   20.945   5.5787   5.2898   2.8533   4.7898   6.5515   5.4069   3.1697   20.969   8.9188   20.921   6.7039 0.4850197E-01 11.15740 
1 1 1   21   21   29 o   24.873   6.0921   9.1411   3.9310   4.4956   7.7428   10.754   4.5628   21.261   9.3701   28.485   7.7882 -7.224577 12.18418 
1 1 1   21   21   30 o   30.136   6.2926   0.0000   0.0000  ?   ?    11.238   3.6689  ?   ?    30.136   6.2926      ?      ? 
1 1 1   21   21   31 o   14.960   4.7411   0.5439   2.6677   0.3541   5.1493   0.6135   3.1189   16.149   7.3345   13.771   6.0096 2.377496 9.482130 
1 1 1   21   21   32 o   14.404   4.6010   0.2898   2.4736   0.7173   5.0034   0.1515   2.8458   16.067   7.2715   12.740   5.6392 3.326990 9.201935 
1 1 1   21   22    1 o   34.544   5.0569   0.0000   0.0000  ?   ?    12.460   3.4937  ?   ?    34.544   5.0569      ?      ? 
1 1 1   21   22    2 o   46.487   2.9631   22.225   2.7287   21.944   3.6097   22.600   4.1680   46.236   3.9035   46.739   4.4589 -0.5022736 5.926161 
1 1 1   21   22    3 o   30.398   3.7860   9.8765   2.2371   10.249   3.0429   9.4387   3.3002   31.372   4.8497   29.424   5.8151 1.948298 7.572019 
1 1 1   21   22    4 o   39.863   3.4055   16.771   2.6707   18.303   3.5894   14.870   3.9973   42.103   4.2626   37.623   5.3123 4.479961 6.811061 
1 1 1   21   22    5 o   19.765   4.3737   4.2104   1.9129   4.4071   2.5062   3.9360   2.9606   20.120   5.8685   19.410   6.4868 0.7096462 8.747453 
1 1 1   21   22    6 o   13.672   4.2954  -0.5451   2.2621  -2.8471   4.2142   0.3866   2.6811   13.825   6.4046   13.518   5.7257 0.3067751 8.590868 
1 1 1   21   22    7 f   46.581   3.3903   22.637   3.1556   23.873   4.5712   21.511   4.3616   47.799   4.7817   45.362   4.8075 2.436665 6.780591 
1 1 1   21   22    8 o   91.718   3.0044   87.129   5.4932   88.143   8.1184   86.272   7.4604   92.086   4.4080   91.350   4.0834 0.7363892 6.008718 
1 1 1   21   22    9 o   63.717   2.9693   41.778   3.7342   44.039   5.8278   40.203   4.8638   65.011   4.4822   62.423   3.8959 2.587696 5.938678 
1 1 1   21   22   10 o   49.847   3.1300   26.160   3.0722   24.024   4.6470   27.819   4.0947   47.813   4.8596   51.881   3.9462 -4.068222 6.260009 
1 1 1   21   22   11 o   37.403   3.5578   14.709   2.6525   15.587   3.9514   13.988   3.5787   38.367   5.1494   36.438   4.9107 1.929035 7.115553 
1 1 1   21   22   12 o   59.378   2.9890   36.522   3.4959   37.658   5.4673   35.736   4.5469   59.966   4.5587   58.789   3.8671 1.177101 5.977958 
1 1 1   21   22   13 o   52.386   6.4408   35.119   5.3507   28.043   10.800   37.421   6.1599   45.397   11.791   59.375   5.1873 -13.97850 12.88170 
1 1 1   21   22   14 o   44.545   5.0431   18.722   3.4630   29.294   8.4539   16.591   3.7960   49.394   8.8808   39.695   4.7815 9.699001 10.08620 
1 1 1   21   22   15 o   26.289   4.8009   8.1971   2.6294   5.5013   3.9471   10.348   3.5256   22.153   7.4900   30.426   6.0077 -8.273115 9.601707 
1 1 1   21   22   16 o   47.574   3.4779   24.067   3.2850   24.212   4.9511   23.953   4.3907   47.528   5.2086   47.620   4.6101 -0.9205627E-01 6.955750 
1 1 1   21   22   17 o   33.920   4.0393   12.870   2.5973   16.732   3.6915   9.0836   3.6550   39.779   4.6400   28.061   6.6132 11.71853 8.078616 
1 1 1   21   22   18 o   27.063   4.3191   8.5255   2.3459   10.542   3.1355   5.9611   3.5357   31.429   4.9882   22.697   7.0523 8.732258 8.638168 
1 1 1   21   22   19 o   26.144   4.4635   7.7548   2.2773   7.1939   2.9417   8.5937   3.5974   25.138   5.9385   27.151   6.6652 -2.013220 8.926924 
1 1 1   21   22   20 o   46.249   3.8689   21.779   3.2589   19.703   3.8147   27.388   6.2699   43.117   4.4236   49.380   6.3486 -6.263275 7.737746 
1 1 1   21   22   21 o   38.465   5.3969   17.890   3.9820   18.172   5.9852   17.665   5.3337   38.355   8.0582   38.574   7.1814 -0.2193375 10.79385 
1 1 1   21   22   22 o   20.204   4.6639   4.6572   2.1568   4.0971   2.8805   5.3718   3.2537   19.057   6.3985   21.350   6.7872 -2.292725 9.327783 
1 1 1   21   22   23 o   19.125   3.7156   2.5103   1.7713  -0.7710   2.1935   8.6601   3.0030   10.707   4.8317   27.542   5.6460 -16.83555 7.431134 
1 1 1   21   22   24 o   19.877   6.7597   0.0000   0.0000  ?   ?    4.5520   3.2149  ?   ?    19.877   6.7597      ?      ? 
1 1 1   21   22   25 o   56.807   4.8016   38.284   5.3906   42.738   7.4841   33.483   7.7709   61.067   6.1278   52.548   7.3941 8.519829 9.603250 
1 1 1   21   22   26 f   14.748   4.4217   1.1472   2.2475   1.2149   3.4273   1.0961   2.9770   15.151   6.4477   14.345   6.0524 0.8065367 8.843350 
1 1 1   21   22   27 o   23.530   5.7288   7.7741   3.2052   3.1803   8.2525   8.5901   3.4783   20.720   9.3599   26.339   6.6082 -5.618563 11.45759 
1 1 1   21   22   28 o   21.171   4.3527   5.3056   2.4380  -0.0758   3.7162   9.3716   3.2303   14.264   6.3681   28.078   5.9354 -13.81405 8.705306 
1 1 1   21   22   29 o   22.420   5.8895   6.9533   3.3571   7.4289   6.3130   6.7657   3.9640   22.481   9.0777   22.358   7.5060 0.1233921 11.77901 
1 1 1   21   22   30 o   16.439   4.7069   2.6302   2.4200   0.5601   4.4413   3.5043   2.8860   15.509   6.9416   17.369   6.3587 -1.859888 9.413779 
1 1 1   21   22   31 o   21.767   4.9445   6.4778   2.5200   4.6870   4.2218   7.4689   3.1408   19.302   7.5480   24.232   6.3891 -4.929243 9.889064 
1 1 1   21   23    0 o   55.546   3.0630   31.977   4.7546   31.977   4.7546   31.977   4.7546   55.546   4.3317   55.546   4.3317 -0.000000 0.000000 
1 1 1   21   23    1 o   63.596   4.3899   39.132   4.6642   52.336   10.372   35.786   5.2220   68.523   7.5684   58.670   4.4504 9.853096 8.779901 
1 1 1   21   23    2 o   70.540   3.1525   51.580   4.1123   52.183   7.3748   51.309   4.9540   70.317   5.2440   70.762   3.5005 -0.4455948 6.304976 
1 1 1   21   23    3 f   31.761   3.7936   10.838   2.3404   10.552   3.4776   11.075   3.1641   31.017   5.8205   32.506   4.8671 -1.488583 7.587274 
1 1 1   21   23    4 o   50.683   2.9324   26.582   2.9684   26.905   4.3213   26.292   4.0847   50.935   4.2419   50.431   4.0498 0.5036888 5.864717 
1 1 1   21   23    5 o   25.092   5.3727   6.9012   2.7829   8.3135   4.9188   6.2363   3.3750   26.671   8.3245   23.512   6.7947 3.158796 10.74549 
1 1 1   21   23    6 f   22.648   4.4896   6.2128   2.6643  -2.1245   4.9062   9.7001   3.1730   15.503   7.0725   29.792   5.5324 -14.28922 8.979297 
1 1 1   21   23    7 o   50.664   3.1076   27.216   3.0753   29.717   4.0717   23.896   4.6923   53.682   3.7924   47.646   4.9241 6.036350 6.215270 
1 1 1   21   23    8 o   52.586   2.9979   28.685   3.1411   27.971   4.2410   29.552   4.6750   51.936   4.0829   53.235   4.3909 -1.299198 5.995836 
1 1 1   21   23    9 o   42.209   3.1319   18.521   2.6314   17.770   3.5271   19.463   3.9518   41.313   4.2688   43.105   4.5840 -1.792465 6.263844 
1 1 1   21   23   10 o   30.807   3.9462   10.561   2.3290   12.632   3.1888   8.1925   3.4098   34.715   4.5928   26.898   6.4185 7.816761 7.892480 
1 1 1   21   23   11 o   28.872   4.0441   9.1227   2.2329   8.5846   2.9385   9.8579   3.4348   27.969   5.4476   29.775   5.9785 -1.806427 8.088135 
1 1 1   21   23   12 o   57.565   3.6918   34.860   3.5795   34.541   4.0865   35.911   7.4198   57.939   3.5266   57.190   6.4869 0.7486496 7.383554 
1 1 1   21   23   13 o   20.076   4.8267   4.5177   2.4272   5.8354   2.8562   1.0929   4.6046   22.714   6.1405   17.437   7.4487 5.277052 9.653385 
1 1 1   21   23   14 o   35.600   4.2972   13.924   2.9865   15.414   4.5039   12.754   3.9897   37.521   6.0019   33.680   6.1514 3.840240 8.594337 
1 1 1   21   23   15 o   30.402   4.2768   10.566   2.4969   11.768   3.2707   8.8882   3.8655   33.247   4.9189   27.558   6.9979 5.689356 8.553691 
1 1 1   21   23   16 o   13.704   4.1640   0.3265   1.9479   0.1755   2.3793   0.6335   3.3924   12.416   5.3306   14.992   6.3986 -2.576441 8.328089 
1 1 1   21   23   17 o   37.548   3.6454   15.806   2.4835   17.121   3.1089   13.487   4.1286   40.557   3.8328   34.539   6.2021 6.018051 7.290821 
1 1 1   21   23   18 o   35.487   3.5473   13.190   2.4830   11.489   3.2047   15.744   3.9277   32.757   4.8915   38.216   5.1388 -5.458378 7.094671 
1 1 1   21   23   19 o   32.987   4.4154   12.330   2.6028   12.275   3.1074   12.459   4.7650   33.938   4.5780   32.036   7.5514 1.901928 8.830704 
1 1 1   21   23   20 o   41.154   4.7757   21.630   3.0025   23.423   3.4351   15.824   6.1807   47.383   3.6248   34.926   8.8368 12.45640 9.551355 
1 1 1   21   23   21 o   14.046   4.3245   0.3319   2.2012   0.0689   3.6891   0.4772   2.7430   14.689   6.4716   13.402   5.7378 1.286885 8.648973 
1 1 1   21   23   22 f   16.878   4.3790   2.8970   1.9261   2.8261   2.5608   2.9893   2.9227   16.579   5.9975   17.178   6.3823 -0.5995426 8.758040 
1 1 1   21   23   23 o   25.936   3.9481   7.5640   1.9193   7.2215   2.3819   8.1981   3.2410   25.480   4.8489   26.393   6.2321 -0.9131699 7.896237 
1 1 1   21   23   24 f   19.783   5.7604   2.0574   3.7582   8.2152   6.1801  -1.5559   4.7341   24.669   9.2577   14.897   6.8575 9.772031 11.52084 
1 1 1   21   23   25 o   27.692   4.9728   10.229   2.8114   7.2563   5.0694   11.549   3.3786   23.299   8.4375   32.085   5.2651 -8.785681 9.945499 
1 1 1   21   23   26 o   17.847   5.4085   2.2643   3.4231   1.4690   4.5406   3.3113   5.2100   16.718   7.2733   18.975   8.0066 -2.257040 10.81701 
1 1 1   21   23   27 o   49.708   4.4522   24.847   3.8075   39.013   8.2913   21.061   4.2861   55.858   7.4218   43.559   4.9199 12.29913 8.904434 
1 1 1   21   23   28 o   19.177   5.2319   3.4959   2.8986   7.9341   4.7651   0.8891   3.6520   23.543   8.2140   14.810   6.4825 8.732744 10.46387 
1 1 1   21   23   29 o   33.732   5.6408   15.379   3.3518   15.950   7.0402   15.212   3.8115   31.029   9.9959   36.435   5.2304 -5.406733 11.28166 
1 1 1   21   23   30 o   15.778   4.7076   2.0161   2.4752   0.8400   4.4952   2.5279   2.9653   15.701   7.0068   15.854   6.2890 -0.1530714 9.415250 
1 1 1   21   24    0 o   46.424   3.2182   22.642   4.1513   22.642   4.1513   22.642   4.1513   46.424   4.5512   46.424   4.5512 -0.000000 0.000000 
1 1 1   21   24    1 o   28.177   4.7396   9.0222   2.5728   8.9447   4.2078   9.0685   3.2513   27.754   7.4307   28.601   5.8855 -0.8479156 9.479146 
1 1 1   21   24    2 o   29.269   5.2638   8.7443   2.8372   13.425   5.5021   7.0489   3.3113   33.607   8.2385   24.930   6.5543 8.676760 10.52764 
1 1 1   21   24    3 o   66.527   3.2779   45.932   4.1303   47.791   7.1262   44.992   5.0684   67.054   5.3138   66.001   3.8397 1.052757 6.555897 
1 1 1   21   24    4 o   22.050   5.4074   3.8466   2.9766   9.4142   5.1462   1.0473   3.6490   28.068   8.4660   16.031   6.7294 12.03708 10.81475 
1 1 1   21   24    5 o   19.683   5.1422   3.8849   2.5649   2.0340   5.1016   4.5110   2.9672   19.089   7.9819   20.278   6.4851 -1.188856 10.28431 
1 1 1   21   24    6 f   17.087   4.3749   2.7617   1.9419   3.4685   2.7871   2.0948   2.7071   18.292   6.2914   15.882   6.0809 2.410202 8.749866 
1 1 1   21   24    7 o   13.186   3.9606   0.3699   1.8224   0.4067   2.5388   0.3308   2.6176   13.148   5.5705   13.224   5.6315 -0.7601833E-01 7.921171 
1 1 1   21   24    8 o   44.495   3.6147   20.921   3.0979   20.761   3.8923   21.199   5.1172   44.603   4.3632   44.387   5.7643 0.2168999 7.229455 
1 1 1   21   24    9 o   17.588   4.1139   3.0932   1.8730   4.9888   2.4717   0.5371   2.8703   21.175   5.7068   14.001   5.9271 7.173736 8.227834 
1 1 1   21   24   10 o   36.042   3.4472   13.760   2.4783   14.312   3.4341   13.161   3.5802   36.883   4.6554   35.202   5.0853 1.681534 6.894416 
1 1 1   21   24   11 o   25.094   5.0022   7.0449   2.4593   6.6034   2.9308   8.0958   4.5214   24.139   6.0716   26.049   7.9512 -1.909302 10.00432 
1 1 1   21   24   12 o   32.338   4.9351   13.371   3.0574   16.244   3.7731   7.8786   5.2175   39.113   4.8233   25.562   8.6114 13.55101 9.870185 
1 1 1   21   24   13 o   20.727   4.8690   4.6713   2.3831   3.5154   3.2330   6.0465   3.5264   18.593   6.7376   22.861   7.0310 -4.268167 9.738084 
1 1 1   21   24   14 o   18.771   5.1200   3.2944   2.6155   1.9690   4.9517   3.8072   3.0802   18.604   7.8256   18.938   6.6043 -0.3344479 10.23998 
1 1 1   21   24   15 o   43.946   3.5318   20.495   3.0927   22.498   4.6186   18.867   4.1641   45.855   5.0361   42.037   4.9529 3.817493 7.063540 
1 1 1   21   24   16 o   15.789   4.5006   1.5748   2.2478   2.8832   3.1305   0.1824   3.2295   17.432   6.5784   14.145   6.1437 3.286694 9.001107 
1 1 1   21   24   17 o   43.093   3.8392   19.628   3.2337   17.447   4.0827   23.298   5.2971   40.207   5.0771   45.980   5.7602 -5.772934 7.678337 
1 1 1   21   24   18 o   16.285   4.7197   1.8128   2.3401   1.7379   2.8577   1.9652   4.0771   15.310   6.1383   17.259   7.1709 -1.948858 9.439329 
1 1 1   21   24   19 o   17.596   4.3012   3.3523   1.8393   3.4111   2.4632   3.2782   2.7651   17.625   5.9169   17.568   6.2444 0.5655861E-01 8.602439 
1 1 1   21   24   20 o   24.561   4.1679   6.7243   1.9984   5.4521   2.5591   8.7122   3.1990   21.708   5.7872   27.413   5.9995 -5.705542 8.335778 
1 1 1   21   24   21 o   14.117   4.0045   1.4584   1.6462   1.5881   1.9865   1.1742   2.9414   13.624   5.2111   14.610   6.0818 -0.9859476 8.008998 
1 1 1   21   24   22 o   26.257   4.2435   8.0454   2.1775   7.9493   2.9873   8.1544   3.1807   26.171   5.8549   26.342   6.1441 -0.1710224 8.487061 
1 1 1   21   24   23 o   24.136   4.4933   7.0174   1.9580   7.1874   2.1777   6.3001   4.4726   25.900   4.2041   22.371   7.9427 3.528587 8.986686 
1 1 1   21   24   24 o   42.627   4.5341   22.689   3.3363   18.161   5.7934   24.936   4.0810   37.222   8.0115   48.032   4.2482 -10.80943 9.068152 
1 1 1   21   24   25 o   36.470   4.4465   14.765   3.0585   19.703   5.3315   12.343   3.7341   40.634   6.5604   32.307   6.0037 8.326942 8.892902 
1 1 1   21   24   26 o   34.579   4.8505   14.976   3.1024   13.733   5.2755   15.634   3.8359   31.831   8.2287   37.328   5.1381 -5.496847 9.701097 
1 1 1   21   24   27 o   41.184   5.0374   21.591   4.0489   20.818   5.4812   22.520   6.0069   40.974   6.6887   41.395   7.5343 -0.4212189 10.07488 
1 1 1   21   24   28 o   26.434   6.3055   10.153   3.7062   12.134   7.0811   9.4049   4.3496   26.770   9.9365   26.097   7.7655 0.6723156 12.61100 
1 1 1   21   24   29 o   16.360   4.5935   2.4860   2.5295  -2.6681   4.7351   4.5442   2.9923   13.676   6.4708   19.044   6.5214 -5.368379 9.186941 
1 1 1   21   25    0 o   12.943   5.1221   2.5108   2.7761   2.5108   2.7761   2.5108   2.7761   12.943   7.2438   12.943   7.2438 -0.000000 0.000000 
1 1 1   21   25    1 o   16.782   4.2157   1.4273   2.0486  -1.5418   2.6895   5.5308   3.1619   11.397   5.2138   22.167   6.6260 -10.76976 8.431334 
1 1 1   21   25    2 f   50.489   3.4542   27.737   3.3347   23.124   5.2605   30.836   4.3118   46.413   5.6670   54.564   3.9511 -8.150936 6.908405 
1 1 1   21   25    3 o   35.309   4.7831   14.250   3.0144   13.230   5.4732   14.694   3.6115   33.272   8.2542   37.346   4.8353 -4.073814 9.566224 
1 1 1   21   25    4 o   66.635   3.5607   47.500   4.6815   42.464   6.9438   51.697   6.3387   62.998   5.5112   70.273   4.5100 -7.275387 7.121342 
1 1 1   21   25    5 o   18.602   4.5265   3.6073   2.0372   3.6801   2.9900   3.5442   2.7832   18.796   6.5115   18.408   6.2894 0.3880596 9.052962 
1 1 1   21   25    6 o   16.491   4.3100   2.0821   2.0167   0.0775   2.8088   4.2152   2.8973   13.314   5.7553   19.668   6.4171 -6.353740 8.619942 
1 1 1   21   25    7 o   30.178   3.8504   9.9623   2.2608   10.992   3.1538   8.8737   3.2424   32.216   4.8948   28.140   5.9450 4.075680 7.700828 
1 1 1   21   25    8 o   45.116   3.1588   21.081   2.7994   16.197   3.7438   27.275   4.2160   39.111   4.7861   51.121   4.1236 -12.01023 6.317523 
1 1 1   21   25    9 o   39.445   3.3307   16.545   2.6091   14.490   3.7048   18.567   3.6751   36.852   5.0267   42.039   4.3711 -5.186787 6.661381 
1 1 1   21   25   10 o   36.363   4.2075   15.165   2.8058   16.692   3.5587   12.655   4.5615   39.807   4.4699   32.919   7.1296 6.888706 8.414922 
1 1 1   21   25   11 o   20.186   5.0850   4.0984   2.5265   3.1702   3.1842   5.6757   4.1509   18.015   6.6679   22.356   7.6791 -4.340967 10.17006 
1 1 1   21   25   12 o   30.449   4.1528   10.415   2.4512   13.982   3.5175   7.0473   3.4176   36.263   4.8499   24.636   6.7424 11.62720 8.305574 
1 1 1   21   25   13 f   23.194   4.6421   6.2724   2.2711   7.0886   3.0747   5.2923   3.3691   24.869   6.1970   21.519   6.9132 3.350418 9.284170 
1 1 1   21   25   14 o   22.289   4.5464   5.7845   2.1523   6.4394   2.8890   4.9676   3.2264   23.696   6.0691   20.881   6.7709 2.815617 9.092830 
1 1 1   21   25   15 o   44.014   4.5535   22.813   3.6716   26.029   4.7592   18.084   5.7706   49.291   4.8277   38.737   7.7221 10.55378 9.107017 
1 1 1   21   25   16 o   18.028   5.0860   1.8419   2.6168   0.2367   3.1244   5.6139   4.7894   13.928   6.0460   22.129   8.1803 -8.200817 10.17203 
1 1 1   21   25   17 o   22.471   4.3189   6.7598   2.4063   9.0470   2.7306  -1.1904   5.0908   29.027   4.7035   15.914   7.2450 13.11360 8.637841 
1 1 1   21   25   18 o   61.459   2.7918   39.471   3.4125   36.634   4.5424   43.146   5.1702   59.026   3.8478   63.893   4.0460 -4.866486 5.583524 
1 1 1   21   25   19 o   16.552   4.5856   2.4054   2.1908   2.1014   2.9028   2.8076   3.3394   15.803   6.2369   17.302   6.7239 -1.499563 9.171112 
1 1 1   21   25   20 o   50.952   2.8366   27.452   2.8894   27.393   4.0295   27.515   4.1455   50.934   3.9556   50.970   4.0666 -0.3644180E-01 5.673123 
1 1 1   21   25   21 o   34.171   3.3977   12.782   2.2945   13.346   3.0727   12.072   3.4496   35.275   4.3554   33.067   5.2162 2.208015 6.795406 
1 1 1   21   25   22 o   28.025   4.7109   9.9879   2.4678   10.668   2.8889   8.1504   4.7469   31.296   4.6154   24.754   8.2138 6.541824 9.421716 
1 1 1   21   25   23 o   40.461   2.8440   16.440   2.2213   13.253   2.7405   22.545   3.7927   35.206   3.8921   45.717   4.1479 -10.51176 5.688064 
1 1 1   21   25   24 o   29.666   4.4812   13.247   3.0927   1.2012   5.4102   19.094   3.7693   17.473   7.7495   41.859   4.5023 -24.38600 8.962484 
1 1 1   21   25   25 o   48.634   3.8879   27.419   3.5570   25.613   5.9631   28.416   4.4318   46.214   6.4516   51.055   4.3403 -4.840622 7.775702 
1 1 1   21   25   26 o   35.113   4.9287   16.504   3.1463   13.230   5.4424   18.148   3.8560   30.048   8.6106   40.178   4.7987 -10.12991 9.857465 
1 1 1   21   25   27 o   21.147   6.7046   5.2298   5.7658   6.9322   6.3961  -2.1537   13.320   22.061   9.0540   20.232   9.8910 1.829010 13.40919 
1 1 1   21   25   28 o   27.924   6.1365   12.331   4.5822   4.0994   6.9067   18.803   6.1241   19.758   8.7603   36.089   8.5957 -16.33103 12.27309 
1 1 1   21   26    0 o   36.897   3.3723   14.223   3.5245   14.223   3.5245   14.223   3.5245   36.897   4.7691   36.897   4.7691 -0.000000 0.000000 
1 1 1   21   26    1 o   28.811   4.4301   9.4222   2.4804   9.2016   3.5128   9.6416   3.5029   28.431   6.3411   29.191   6.1883 -0.7604733 8.860255 
1 1 1   21   26    2 o   34.934   4.5320   14.176   3.0056   10.241   4.4506   17.475   4.0754   29.371   7.5389   40.496   5.0319 -11.12436 9.063943 
1 1 1   21   26    3 o   35.023   4.6629   12.909   2.9391   16.413   5.5271   11.528   3.4705   37.275   7.6766   32.771   5.2951 4.504116 9.325711 
1 1 1   21   26    4 o   23.893   5.2641   5.3690   2.4797   10.195   5.1386   3.9040   2.8312   28.814   8.4027   18.971   6.3435 9.842661 10.52830 
1 1 1   21   26    5 f   55.582   2.8420   32.333   3.1438   29.004   4.4688   35.595   4.4235   52.605   4.2476   58.559   3.7770 -5.953964 5.683941 
1 1 1   21   26    6 f   53.936   2.8359   30.296   3.0563   32.122   4.4100   28.609   4.2397   55.519   3.9716   52.353   4.0492 3.166168 5.671822 
1 1 1   21   26    7 o   46.120   3.1046   22.428   2.8355   18.767   3.9694   26.242   4.0518   42.091   4.7152   50.148   4.0399 -8.056358 6.209200 
1 1 1   21   26    8 o   16.590   4.3621   2.3398   2.0667   4.0153   2.7771   0.2600   3.0941   19.146   6.2826   14.034   6.0530 5.112133 8.724132 
1 1 1   21   26    9 o   31.734   4.8957   12.760   2.8972   14.734   3.4861   8.3511   5.2094   37.305   4.6725   26.163   8.6047 11.14210 9.791468 
1 1 1   21   26   10 o   39.886   4.4334   18.708   3.2067   21.584   4.1128   14.248   5.1214   45.186   4.5509   34.586   7.6097 10.60065 8.866714 
1 1 1   21   26   11 o   24.489   4.4799   6.7994   2.3782   10.468   3.4436   3.4541   3.2883   30.511   5.8518   18.468   6.7849 12.04366 8.959826 
1 1 1   21   26   12 o   41.683   4.0954   20.631   2.9236   23.188   3.5779   15.492   5.0719   47.156   3.7937   36.210   7.2593 10.94553 8.190848 
1 1 1   21   26   13 o   38.777   3.9020   15.518   2.8767   13.602   3.4830   19.629   5.1024   35.585   4.8939   41.969   6.0788 -6.384052 7.803994 
1 1 1   21   26   14 o   34.211   4.2662   13.358   2.6906   13.701   3.3433   12.727   4.5327   35.782   4.6718   32.640   7.1397 3.142120 8.532375 
1 1 1   21   26   15 o   21.292   5.6019   5.0212   3.3311   2.4791   5.1067   6.9041   4.3949   18.861   7.9411   23.722   7.9034 -4.860353 11.20383 
1 1 1   21   26   16 o   29.231   4.1002   9.7076   2.3020   9.1147   3.0863   10.451   3.4561   28.294   5.6539   30.167   5.9398 -1.872768 8.200496 
1 1 1   21   26   17 o   42.140   3.3875   19.126   2.8497   20.309   4.1869   18.105   3.8898   43.323   4.8323   40.957   4.7485 2.365261 6.774921 
1 1 1   21   26   18 f   26.821   4.2798   8.3509   2.2203   8.2474   2.9121   8.4946   3.4315   26.876   5.6018   26.765   6.4720 0.1111202 8.559640 
1 1 1   21   26   19 o   19.837   4.4145   4.4324   2.1692   6.9291   2.9703   1.5786   3.1755   24.249   6.1203   15.425   6.3633 8.823357 8.828900 
1 1 1   21   26   20 o   19.741   4.3833   4.6641   1.9805   5.5827   2.5740   3.3312   3.1007   21.798   5.8007   17.683   6.5730 4.114590 8.766527 
1 1 1   21   26   21 o   14.521   4.1184   1.6653   1.8763   2.7416   2.1446  -1.8475   3.8743   15.859   5.5127   13.183   6.1200 2.676475 8.236756 
1 1 1   21   26   22 o   23.330   4.6979   6.9486   2.3896   4.9118   3.6171   8.5259   3.1831   20.050   7.1403   26.609   6.1071 -6.559532 9.395773 
1 1 1   21   26   23 o   23.820   4.1736   6.8387   1.8889   7.0339   2.2731   6.4032   3.3953   25.015   4.7162   22.626   6.8871 2.389534 8.347115 
1 1 1   21   26   24 o   17.343   4.8797   3.1214   2.6357  -0.9205   5.3148   4.4396   3.0352   15.628   7.2217   19.058   6.5645 -3.430553 9.759377 
1 1 1   21   26   25 o   27.567   5.2681   10.199   2.8870   10.392   4.9703   10.101   3.5467   26.714   8.3738   28.420   6.3947 -1.705784 10.53627 
1 1 1   21   26   26 o   13.412   4.4111  -1.6836   2.8907  -1.0133   4.1328  -2.3256   4.0447   13.922   6.4083   12.901   6.0636 1.020776 8.822293 
1 1 1   21   26   27 o   50.436   4.2800   30.557   3.9917   30.904   7.0141   30.390   4.8544   48.880   7.1748   51.992   4.6684 -3.112080 8.559947 
1 1 1   21   27    0 o   65.029   2.8063   43.633   5.1219   43.633   5.1219   43.633   5.1219   65.029   3.9688   65.029   3.9688 -0.000000 0.000000 
1 1 1   21   27    1 o   56.130   2.9342   32.960   3.2911   32.741   4.7425   33.163   4.5709   55.894   4.2424   56.365   4.0547 -0.4711990 5.868423 
1 1 1   21   27    2 o   22.712   5.4619   5.4464   2.7280   7.3631   5.2003   4.7187   3.2043   24.871   8.5901   20.554   6.7485 4.317450 10.92388 
1 1 1   21   27    3 o   30.775   4.4974   10.279   2.5917   12.928   4.3831   8.8546   3.2137   33.516   6.7758   28.034   5.9158 5.481819 8.994892 
1 1 1   21   27    4 o   51.148   3.6931   27.468   3.5541   29.963   6.2685   26.287   4.3146   52.264   5.9970   50.032   4.3118 2.231651 7.386160 
1 1 1   21   27    5 o   20.827   5.2498   4.3184   2.4247   5.7194   5.0926   3.9077   2.7573   22.739   8.4294   18.916   6.2601 3.823273 10.49968 
1 1 1   21   27    6 o   39.924   3.3683   16.970   2.6829   16.325   3.8780   17.561   3.7156   39.096   4.9595   40.751   4.5589 -1.655098 6.736507 
1 1 1   21   27    7 o   32.986   3.9595   12.062   2.5285   13.371   3.5103   10.650   3.6453   35.356   4.9642   30.615   6.1699 4.741304 7.919025 
1 1 1   21   27    8 o   33.996   4.4942   12.706   2.7966   12.021   3.3765   14.203   4.9908   33.457   5.0460   34.535   7.4385 -1.077122 8.988467 
1 1 1   21   27    9 o   18.991   4.9779   3.3441   2.7917   5.9057   3.5971  -0.5360   4.4271   22.449   7.1364   15.532   6.9419 6.917103 9.955802 
1 1 1   21   27   10 o   28.052   5.0298   9.4409   2.8093   9.6991   3.6957   9.0875   4.3237   28.830   6.5558   27.274   7.6300 1.556793 10.05957 
1 1 1   21   27   11 o   21.704   5.2783   5.5723   2.7419   6.2464   3.2670   3.9659   5.0430   23.025   6.6953   20.384   8.1619 2.641260 10.55665 
1 1 1   21   27   12 o   19.132   4.8953   4.0135   2.4397   4.9249   2.9486   2.0352   4.3442   20.630   6.4464   17.633   7.3689 2.996910 9.790677 
1 1 1   21   27   13 o   27.059   4.4951   8.2879   2.3891   6.3219   3.1103   11.117   3.7311   23.141   6.4706   30.977   6.2414 -7.836176 8.990240 
1 1 1   21   27   14 o   16.794   4.3818   2.6887   2.0648   4.2005   2.7449   0.7182   3.1337   19.191   6.2460   14.397   6.1473 4.793880 8.763695 
1 1 1   21   27   15 o   18.189   4.5109   3.2954   2.2354   5.6693   3.0674   0.6067   3.2645   21.892   6.5227   14.487   6.2327 7.404776 9.021736 
1 1 1   21   27   16 o   31.188   5.0933   11.769   3.0534   12.105   4.9113   11.558   3.8984   30.989   7.8992   31.387   6.4318 -0.3979225 10.18658 
1 1 1   21   27   17 o   19.964   4.8462   4.6230   2.3472   4.0626   3.4612   5.1001   3.1939   19.158   6.9685   20.770   6.7368 -1.612356 9.692494 
1 1 1   21   27   18 o   20.939   4.4169   5.3184   2.0471   6.3280   2.6656   3.8670   3.1961   23.268   5.7531   18.611   6.7035 4.656872 8.833735 
1 1 1   21   27   19 o   25.103   4.6282   7.6280   2.3380   6.8913   3.1206   8.5708   3.5299   23.800   6.4113   26.406   6.6764 -2.605356 9.256317 
1 1 1   21   27   20 o   15.573   4.3613   0.3000   2.1171  -2.1594   2.5717   5.4719   3.7294   10.247   4.8214   20.900   7.2690 -10.65296 8.722635 
1 1 1   21   27   21 o   22.616   3.8527   6.4486   2.0160   9.6969   2.6178   1.7155   3.1601   29.890   4.3792   15.342   6.3399 14.54785 7.705314 
1 1 1   21   27   22 o   16.664   4.4869   2.7781   2.1997   0.5521   3.5257   4.1968   2.8146   14.536   6.3660   18.793   6.3249 -4.256456 8.973869 
1 1 1   21   27   23 o   34.417   2.9993   12.428   1.9840   11.097   2.4394   15.029   3.4100   32.107   3.7989   36.727   4.6424 -4.620144 5.998672 
1 1 1   21   27   24 o   19.610   4.5883   4.9657   2.6911  -3.5256   5.3308   7.8698   3.1175   14.096   6.7400   25.124   6.2276 -11.02787 9.176602 
1 1 1   21   27   25 o   19.435   4.9742   3.5499   2.6424   8.5936   4.3157   0.5253   3.3421   24.852   7.8056   14.017   6.1679 10.83485 9.948393 
1 1 1   21   27   26 o   17.021   5.0673   2.4516   2.8996   4.5999   4.6080   1.0433   3.7309   19.154   7.7468   14.888   6.5342 4.265891 10.13453 
1 1 1   21   28    0 o   43.458   3.4221   20.199   4.1159   20.199   4.1159   20.199   4.1159   43.458   4.8396   43.458   4.8396 -0.000000 0.000000 
1 1 1   21   28    1 o   26.675   5.3911   8.3379   2.8444   9.3147   5.2254   7.9266   3.3908   27.248   8.5950   26.102   6.5100 1.146128 10.78211 
1 1 1   21   28    2 o   34.923   4.2840   14.155   2.8179   17.522   3.8345   10.202   4.1550   40.546   4.7286   29.299   7.1450 11.24703 8.567977 
1 1 1   21   28    3 o   16.556   4.5586   1.6202   2.2527   4.4391   3.5492  -0.2814   2.9151   20.091   7.0812   13.021   5.7427 7.069233 9.117119 
1 1 1   21   28    4 o   18.777   4.5351   3.6113   2.1646   5.6148   3.0828   1.6631   3.0400   22.010   6.5352   15.543   6.2898 6.467237 9.070288 
1 1 1   21   28    5 o   21.378   5.3463   4.2910   2.5042   7.7528   5.2205   3.2564   2.8540   25.043   8.6109   17.713   6.3391 7.329645 10.69256 
1 1 1   21   28    6 o   49.756   4.3905   27.716   4.3616   27.753   6.3483   27.683   6.0026   49.625   6.3963   49.888   6.0161 -0.2626648 8.781003 
1 1 1   21   28    7 o   42.558   6.6787   19.446   3.7198   18.186   3.9322   30.180   11.474   41.188   4.7735   43.929   12.475 -2.741112 13.35743 
1 1 1   21   28    8 o   35.837   7.1309   13.164   3.9096   11.246   4.1773   26.709   11.100   30.757   6.9534   40.918   12.452 -10.16076 14.26176 
1 1 1   21   28    9 o   23.431   5.4024   6.1296   2.8944   4.2041   3.6667   9.3132   4.7147   19.658   7.1702   27.205   8.0827 -7.547012 10.80472 
1 1 1   21   28   10 o   16.029   4.4619   1.9486   2.1597   0.6047   3.0136   3.3676   3.0968   14.084   6.0214   17.973   6.5862 -3.889502 8.923831 
1 1 1   21   28   11 o   23.529   4.7809   6.7208   2.4308   8.0664   3.2789   5.0788   3.6221   26.188   6.3228   20.871   7.1729 5.316748 9.561803 
1 1 1   21   28   12 o   18.612   4.8374   3.6850   2.3897   2.9043   3.4714   4.3882   3.2946   17.569   6.8497   19.654   6.8326 -2.084900 9.674837 
1 1 1   21   28   13 o   25.021   4.6274   7.4591   2.3425   7.5834   3.2735   7.3286   3.3534   25.286   6.4511   24.757   6.6359 0.5284958 9.254847 
1 1 1   21   28   14 o   27.146   4.4277   8.7090   2.3745   10.390   3.3456   7.0023   3.3706   30.154   5.7537   24.139   6.7315 6.015715 8.855443 
1 1 1   21   28   15 o   28.534   4.4878   9.6904   2.4655   10.059   3.2074   9.1575   3.8547   29.692   5.6057   27.376   7.0098 2.316042 8.975602 
1 1 1   21   28   16 o   22.923   5.3177   6.3960   2.7708   7.7490   4.3968   5.5046   3.5686   24.544   7.8987   21.302   7.1218 3.242161 10.63532 
1 1 1   21   28   17 o   15.785   4.4145   2.1820   2.0592   1.7717   2.7721   2.6872   3.0758   14.955   6.0250   16.614   6.4538 -1.658921 8.829023 
1 1 1   21   28   18 o   34.224   3.5824   12.928   2.4372   11.300   3.2655   14.975   3.6619   31.767   5.1399   36.681   4.9916 -4.914022 7.164780 
1 1 1   21   28   19 o   17.127   4.4956   1.5021   1.9842  -0.3410   2.3038   6.7976   3.9049   11.316   5.0340   22.938   7.4499 -11.62192 8.991217 
1 1 1   21   28   20 o   20.275   4.6157   4.5536   2.1864   2.6596   2.8257   7.3789   3.4511   16.264   6.2169   24.286   6.8241 -8.022038 9.231391 
1 1 1   21   28   21 o   57.888   3.1077   36.775   3.5903   36.710   5.2405   36.832   4.9286   57.663   4.5441   58.113   4.2405 -0.4505806 6.215365 
1 1 1   21   28   22 o   45.137   3.3358   22.581   2.9765   27.625   4.4277   18.422   4.0206   49.977   4.4297   40.296   4.9888 9.680641 6.671619 
1 1 1   21   28   23 o   19.416   5.1877   4.4002   2.5364   5.6989   4.8777   3.9188   2.9695   20.757   8.1140   18.075   6.4664 2.682436 10.37546 
1 1 1   21   28   24 o   22.016   5.0801   6.6966   2.6548   4.6985   4.6050   7.6913   3.2492   19.485   7.8004   24.547   6.5103 -5.062559 10.16025 
1 1 1   21   28   25 o   20.155   4.9870   4.8790   3.0051   9.3498   4.0487  -0.6053   4.4843   25.882   7.4299   14.428   6.6542 11.45467 9.974082 
1 1 1   21   29    0 o   92.850   3.3624   90.019   8.7811   90.019   8.7811   90.019   8.7811   92.850   4.7551   92.850   4.7551 -0.000000 0.000000 
1 1 1   21   29    1 o   18.010   4.6917   3.2884   2.2652   4.2292   3.1135   2.2302   3.3018   19.437   6.6522   16.584   6.6180 2.852932 9.383481 
1 1 1   21   29    2 o   51.341   3.3067   27.729   3.3047   26.084   4.1702   30.507   5.4183   49.663   4.1985   53.019   5.1097 -3.356152 6.613366 
1 1 1   21   29    3 o   35.875   5.1773   15.681   3.6123   18.034   4.8538   12.759   5.4081   40.123   6.0486   31.626   8.4044 8.497091 10.35467 
1 1 1   21   29    4 o   54.964   3.3847   33.230   3.5108   35.137   4.3972   29.877   5.8307   57.908   3.7967   52.019   5.6045 5.889698 6.769432 
1 1 1   21   29    5 o   25.615   4.8571   7.9866   2.5587   8.9437   3.3990   6.7350   3.8869   27.687   6.2813   23.543   7.4103 4.144327 9.714263 
1 1 1   21   29    6 o   28.844   6.9455   12.529   5.1205   14.471   5.6099   2.8364   12.534   33.672   8.3586   24.015   11.095 9.657473 13.89094 
1 1 1   21   29    7 o   48.655   4.6249   27.174   4.4755   27.117   6.6585   27.221   6.0446   48.255   6.8993   49.054   6.1611 -0.7996178 9.249853 
1 1 1   21   29    8 o   16.718   4.5161   2.6670   2.0964   3.0267   2.6795   2.0994   3.3661   17.035   6.1377   16.402   6.6263 0.6321964 9.032151 
1 1 1   21   29    9 o   28.906   4.9765   10.200   2.8460   9.4205   4.2929   10.812   3.8014   27.508   7.5691   30.303   6.4631 -2.795116 9.953023 
1 1 1   21   29   10 f   24.965   4.5295   7.1160   2.6285   12.655   3.8084   2.0776   3.6323   33.223   5.9465   16.707   6.8341 16.51655 9.059059 
1 1 1   21   29   11 o   14.881   4.4245   1.1118   2.2322   0.9379   3.3075   1.2572   3.0250   14.916   6.3404   14.845   6.1729 0.7088566E-01 8.849053 
1 1 1   21   29   12 o   11.431   3.7694  -2.2766   2.1215  -0.9448   3.0773  -3.4831   2.9289   12.562   5.6929   10.301   4.9421 2.261416 7.538826 
1 1 1   21   29   13 o   20.974   4.6754   5.3894   2.4038   7.3363   3.0451   2.1701   3.9157   24.910   6.1428   17.038   7.0501 7.872068 9.350808 
1 1 1   21   29   14 o   28.296   4.2310   9.9237   2.3123   11.970   2.9701   6.7741   3.6844   33.293   4.4605   23.300   7.1910 9.992588 8.462094 
1 1 1   21   29   15 o   24.340   4.0713   7.5045   2.2788   11.450   2.9975   2.1015   3.5079   32.384   4.6281   16.296   6.6994 16.08717 8.142568 
1 1 1   21   29   16 o   34.338   3.8747   13.774   2.5102   15.251   3.3211   11.806   3.8339   37.411   4.4387   31.266   6.3522 6.145174 7.749346 
1 1 1   21   29   17 o   30.619   5.0222   11.037   2.9705   16.105   4.9403   8.1670   3.7176   35.901   7.1340   25.337   7.0707 10.56366 10.04432 
1 1 1   21   29   18 o   22.550   5.0586   6.4198   2.5129   6.5047   3.1060   6.2591   4.2754   23.019   6.4758   22.082   7.7730 0.9365139 10.11715 
1 1 1   21   29   19 o   36.498   3.6674   15.621   2.4782   17.611   3.2322   12.782   3.8601   40.419   3.9983   32.578   6.1491 7.841419 7.334760 
1 1 1   21   29   20 o   39.246   3.5637   17.235   2.7417   13.215   3.6751   22.281   4.1172   33.765   5.4421   44.726   4.6026 -10.96089 7.127445 
1 1 1   21   29   21 o   14.808   4.2846   1.7491   2.0586   2.6025   2.7503   0.6619   3.1042   15.829   6.1121   13.787   6.0061 2.041488 8.569242 
1 1 1   21   29   22 o   32.311   3.6586   11.683   2.3348   10.366   3.0242   13.627   3.6735   30.238   5.0006   34.384   5.3419 -4.145773 7.317250 
1 1 1   21   29   23 o   30.549   5.4668   14.868   3.2564   9.4566   7.7916   16.014   3.5845   23.469   9.8417   37.630   4.7629 -14.16043 10.93358 
1 1 1   21   30    0 o   30.905   5.2382   11.736   3.9685   11.736   3.9685   11.736   3.9685   30.905   7.4079   30.905   7.4079 -0.000000 0.000000 
1 1 1   21   30    1 o   26.887   6.4017   8.8110   3.4336   8.4282   3.7519   10.784   8.5171   26.354   6.9989   27.419   10.721 -1.065397 12.80341 
1 1 1   21   30    2 o   61.357   3.2826   40.935   3.8981   38.423   6.2181   42.561   5.0034   59.183   5.2533   63.531   3.9378 -4.348404 6.565278 
1 1 1   21   30    3 o   24.988   4.9668   7.5094   2.5710   8.3805   3.8919   6.8349   3.4247   26.154   7.2115   23.823   6.8316 2.330473 9.933638 
1 1 1   21   30    4 o   19.958   4.9638   4.5099   2.4674   5.1133   3.5408   3.9403   3.4403   20.885   7.0941   19.031   6.9450 1.853609 9.927649 
1 1 1   21   30    5 f   16.196   4.9616   0.7763   2.5563   0.2404   2.9255   2.5071   5.2571   13.474   5.8496   18.919   8.0157 -5.445004 9.923156 
1 1 1   21   30    6 o   65.559   3.5477   46.472   4.6219   44.091   6.1421   49.580   7.0178   63.852   4.8096   67.265   5.2166 -3.412888 7.095410 
1 1 1   21   30    7 o   22.750   6.1299   5.8527   3.2436   5.4891   8.4461   5.9156   3.5130   23.317   10.028   22.183   7.0526 1.133902 12.25983 
1 1 1   21   30    8 o   13.097   4.5666  -5.2552   2.8093  -3.2696   6.7413  -5.6725   3.0904   16.721   7.8512   9.4734   4.6664 7.247656 9.133273 
1 1 1   21   30    9 o   20.271   4.9011   4.8037   2.3903   4.8122   3.4291   4.7957   3.3336   20.292   6.9787   20.249   6.8833 0.4293633E-01 9.802140 
1 1 1   21   30   10 f   32.165   4.9385   13.160   3.0625   9.9075   5.0145   15.095   3.8675   27.371   8.3774   36.959   5.2321 -9.588169 9.877023 
1 1 1   21   30   11 o   28.096   4.7146   9.8839   2.6356   7.6060   4.0234   11.596   3.4882   24.471   7.5069   31.722   5.7058 -7.251444 9.429184 
1 1 1   21   30   12 o   20.365   4.8379   4.5375   2.6427   0.8141   3.7755   8.1143   3.7004   15.280   6.6397   25.450   7.0382 -10.16937 9.675875 
1 1 1   21   30   13 o   16.257   4.6555   1.8614   2.3884   4.0056   3.6668   0.2813   3.1477   18.818   7.1143   13.697   6.0066 5.121199 9.310905 
1 1 1   21   30   14 o   33.734   4.7306   14.126   2.9813   12.868   4.9654   14.835   3.7281   31.083   7.9540   36.384   5.1232 -5.301023 9.461153 
1 1 1   21   30   15 f   44.376   3.3948   21.746   3.0074   20.566   4.2798   22.897   4.2270   43.034   4.9726   45.718   4.6229 -2.683937 6.789595 
1 1 1   21   30   16 o   27.279   4.8665   9.1999   2.6604   10.890   3.9574   7.8066   3.5935   29.661   6.8108   24.896   6.9531 4.765564 9.733078 
1 1 1   21   30   17 o   24.700   6.4632   8.9851   4.1811   9.7849   6.6736   8.4683   5.3644   25.132   9.5694   24.267   8.6902 0.8644562 12.92644 
1 1 1   21   30   18 o   16.661   4.6542   2.1247   2.3895  -0.0671   3.1012   5.3272   3.7486   13.044   5.8205   20.277   7.2642 -7.233373 9.308394 
1 1 1   21   30   19 o   19.801   4.5989   4.9653   2.0998   5.2831   2.6577   4.4373   3.4255   20.653   6.0494   18.949   6.9286 1.703470 9.197875 
1 1 1   21   30   20 o   33.021   4.0810   12.796   2.4768   12.513   3.0426   13.353   4.2646   33.588   4.5292   32.453   6.7899 1.135677 8.161909 
1 1 1   21   30   21 o   31.765   3.8584   11.181   2.3298   8.2281   2.9428   16.141   3.8136   25.972   5.8117   37.559   5.0768 -11.58688 7.716834 
1 1 1   21   30   22 o   14.398   4.5502   0.5153   2.6849  -0.9390   4.3777   1.3921   3.3993   14.055   6.5176   14.741   6.3513 -0.6858225 9.100454 
1 1 1   21   31    0 o   43.033   3.5229   20.059   4.1902   20.059   4.1902   20.059   4.1902   43.033   4.9821   43.033   4.9821 -0.000000 0.000000 
1 1 1   21   31    1 o   20.471   4.8365   4.8483   2.3183   4.1602   3.0973   5.7248   3.4958   19.140   6.6276   21.802   7.0457 -2.661978 9.673042 
1 1 1   21   31    2 o   23.982   5.1213   7.9943   2.9834   9.9781   3.3666   0.7365   6.4394   29.356   5.9416   18.609   8.3432 10.74711 10.24262 
1 1 1   21   31    3 f   14.526   4.2512   1.1093   2.0631  -0.1158   2.9636   2.2611   2.8737   13.122   5.7883   15.931   6.2278 -2.808372 8.502360 
1 1 1   21   31    4 o   24.772   5.8284   7.1839   2.9840   6.4458   3.3872   9.7425   6.3067   23.032   6.8526   26.513   9.4298 -3.481812 11.65673 
1 1 1   21   31    5 o   46.025   3.2594   22.104   2.9362   19.122   3.7140   27.075   4.7950   42.185   4.4020   49.864   4.8081 -7.678791 6.518815 
1 1 1   21   31    6 o   48.280   3.2578   25.017   3.0491   24.285   3.8486   26.251   4.9970   47.779   4.0275   48.781   5.1218 -1.002148 6.515680 
1 1 1   21   31    7 o   18.435   4.8223   3.7478   2.3283   4.0086   2.9293   3.3003   3.8366   18.686   6.4478   18.185   7.1725 0.5002041 9.644575 
1 1 1   21   31    8 o   15.809   4.8157   1.1334   2.6930   1.6564   4.3619   0.8112   3.4232   16.852   7.2257   14.767   6.3681 2.084795 9.631376 
1 1 1   21   31    9 o   22.555   5.1905   6.5222   3.2126   0.3743   5.2859   10.123   4.0455   16.773   7.5385   28.338   7.1369 -11.56479 10.38091 
1 1 1   21   31   10 o   14.106   4.2591   0.8609   2.0650   0.5744   2.6080   1.3423   3.3808   13.036   5.5884   15.175   6.4287 -2.138849 8.518106 
1 1 1   21   31   11 o   35.372   4.1500   14.409   2.8096   13.643   3.6014   15.599   4.4911   34.860   5.1655   35.883   6.4966 -1.022533 8.299899 
1 1 1   21   31   12 o   17.815   4.8946   3.2170   2.4705   2.4702   3.2199   4.2860   3.8522   16.368   6.5343   19.262   7.2890 -2.893673 9.789121 
1 1 1   21   31   13 o   20.766   4.8132   5.2363   2.4787   7.3958   3.3697   2.6901   3.6590   24.414   6.7007   17.118   6.9114 7.296709 9.626368 
1 1 1   21   31   14 o   17.708   4.4476   2.3623   2.2905  -1.0943   3.0484   6.8443   3.4712   12.176   5.5620   23.241   6.9417 -11.06493 8.895103 
1 1 1   21   31   15 o   61.428   3.0994   42.146   3.6813   45.134   4.7758   37.771   5.7787   64.975   3.6751   57.880   4.9919 7.094353 6.198869 
1 1 1   21   31   16 o   13.253   4.2628  -0.2246   2.2752   0.3524   2.6276  -1.9535   4.5485   12.634   5.5146   13.873   6.5021 -1.238904 8.525699 
1 1 1   21   31   17 o   16.846   4.6573   2.6878   2.4006   0.6007   3.3687   4.8412   3.4218   14.128   6.2047   19.564   6.9471 -5.436129 9.314583 
1 1 1   21   31   18 o   15.485   4.6474   1.6894   2.4863   1.4625   3.8515   1.8515   3.2554   15.618   6.7452   15.352   6.3950 0.2660084 9.294805 
1 1 1   21   31   19 o   17.953   4.5396   3.8810   2.0507   3.7487   2.6978   4.0621   3.1560   17.649   6.1783   18.258   6.6529 -0.6086960 9.079238 
1 1 1   21   31   20 o   24.426   4.4841   7.6053   2.1597   7.4329   2.7126   7.9039   3.5692   24.650   5.6244   24.201   6.9854 0.4483280 8.968211 
1 1 1   21   32    0 o   12.077   5.1658   2.0155   3.1731   2.0155   3.1731   2.0155   3.1731   12.077   7.3055   12.077   7.3055 -0.000000 0.000000 
1 1 1   21   32    1 o   24.377   4.7844   7.3566   2.4402   6.0867   3.3960   8.7123   3.5087   22.114   6.9198   26.640   6.6088 -4.525679 9.568704 
1 1 1   21   32    2 o   40.874   3.3827   18.397   2.7594   19.488   3.8801   17.280   3.9249   42.247   4.5921   39.500   4.9682 2.747662 6.765443 
1 1 1   21   32    3 o   22.966   5.2190   4.3867   2.3686   2.4274   2.6373   12.556   5.3853   15.722   6.0071   30.209   8.5362 -14.48702 10.43802 
1 1 1   21   32    4 f   17.293   4.7963   2.6921   2.5353   4.7132   3.5853   0.6707   3.5856   19.806   7.1033   14.781   6.4470 5.024509 9.592695 
1 1 1   21   32    5 o   17.216   4.7077   2.2071   2.5477   5.6577   3.6882  -0.9419   3.5234   21.217   7.2402   13.214   6.0191 8.002294 9.415384 
1 1 1   21   32    6 o   35.472   4.1606   15.133   2.6624   16.232   3.3100   13.117   4.4811   38.699   4.2766   32.245   7.1382 6.453590 8.321202 
1 1 1   21   32    7 o   36.564   3.5909   14.584   2.5818   13.020   3.3044   17.034   4.1367   34.304   4.8163   38.824   5.3275 -4.519093 7.181863 
1 1 1   21   32    8 f   29.831   4.3661   10.738   2.5688   13.822   3.6313   7.6480   3.6342   35.122   5.1696   24.541   7.0375 10.58103 8.732217 
1 1 1   21   32    9 o   12.560   4.2364  -3.8890   2.9570  -2.1653   4.2749  -5.4703   4.0945   13.625   6.3652   11.495   5.5921 2.130550 8.472759 
1 1 1   21   32   10 o   22.016   5.0156   5.8363   2.3612   5.4297   2.8089   6.8156   4.3592   21.185   6.2235   22.847   7.8673 -1.661293 10.03128 
1 1 1   21   32   11 o   20.943   5.1594   5.4619   2.5577   5.4373   3.0938   5.5152   4.5459   20.945   6.6143   20.941   7.9201 0.3459930E-02 10.31874 
1 1 1   21   32   12 o   22.457   5.2230   6.7889   2.8369   8.3684   3.7362   4.6385   4.3595   25.335   7.0943   19.579   7.6674 5.756006 10.44594 
1 1 1   21   32   13 o   22.952   5.9181   7.1555   3.1281   7.0288   3.4349   7.7713   7.5722   23.213   6.8995   22.691   9.6173 0.5220509 11.83622 
1 1 1   21   32   14 o   37.806   4.9085   19.150   3.3180   21.587   4.1132   14.610   5.6140   43.937   4.6808   31.675   8.6293 12.26173 9.817039 
1 1 1   21   32   15 o   27.273   5.4251   10.462   3.0936   11.216   3.8372   9.0632   5.2292   29.828   6.6073   24.718   8.6065 5.110327 10.85025 
1 1 1   21   32   16 o   27.201   4.7972   10.312   2.8133   12.785   3.5233   5.9611   4.6732   33.354   5.2817   21.048   8.0097 12.30590 9.594367 
1 1 1   21   32   17 o   53.232   3.3949   31.114   3.3920   29.423   4.1073   34.741   6.0156   52.010   3.9485   54.454   5.5236 -2.443977 6.789731 
1 1 1   21   32   18 o   24.248   5.6728   10.078   3.9836   12.621   4.3987  -1.5192   9.3935   30.500   7.2978   17.997   8.6869 12.50320 11.34552 
1 1 1   21   33    0 o   10.260   4.6954   0.5983   3.1078   0.5983   3.1078   0.5983   3.1078   10.260   6.6403   10.260   6.6403 -0.000000 0.000000 
1 1 1   21   33    1 o   18.135   5.2266   2.3408   2.7718   0.8748   3.2867   5.9516   5.1580   14.553   6.2572   21.716   8.3736 -7.163930 10.45315 
1 1 1   21   33    2 o   32.575   5.1391   13.101   2.9630   12.911   3.4313   13.656   5.8756   34.081   5.0341   31.068   8.9610 3.012356 10.27818 
1 1 1   21   33    3 o   29.721   4.3933   10.966   2.5348   13.165   3.3333   7.9511   3.9033   34.559   4.8227   24.883   7.3449 9.675240 8.786690 
1 1 1   21   33    4 o   18.672   5.4144   3.2413   2.8492   3.0117   3.2361   4.0332   6.0089   17.151   6.6285   20.192   8.5632 -3.041323 10.82889 
1 1 1   21   33    5 o   15.106   4.6882   0.3730   2.8325   2.3216   3.3792  -4.2313   5.1943   16.344   6.6242   13.867   6.6359 2.477305 9.376336 
1 1 1   21   33    6 o   15.124   4.7421   0.2422   2.6563  -0.5346   3.2136   1.9177   4.7198   12.981   5.8535   17.267   7.4623 -4.286682 9.484154 
1 1 1   21   33    7 o   28.026   5.1634   9.9053   2.7865   9.2984   3.3765   11.201   4.9340   27.597   6.2600   28.454   8.2132 -0.8564472 10.32684 
1 1 1   21   33    8 o   15.350   4.6361   0.6582   2.2508  -0.5671   2.6170   4.1405   4.4119   11.681   5.2739   19.019   7.6263 -7.338579 9.272291 
1 1 1   21   33    9 o   16.374   5.4817   0.9739   2.2325   1.0413   2.2776  -0.6781   11.279   12.905   5.3607   19.843   9.5635 -6.937540 10.96342 
1 1 1   21   33   10 o   36.993   5.0092   17.606   3.6090   19.181   4.9810   15.865   5.2363   39.789   6.2592   34.196   7.8225 5.593430 10.01847 
1 1 1   21   33   11 o   23.226   4.6819   7.8264   2.5641   9.7558   3.0060   2.6725   4.9129   28.750   5.4260   17.703   7.6315 11.04716 9.363835 
1 1 1   21   33   12 o   29.886   4.6226   13.033   2.8106   16.664   3.4498   5.8672   4.8468   38.831   4.4421   20.941   8.1081 17.89016 9.245217 
1 1 1   21   33   13 o   19.284   5.0385   4.5012   2.8636   6.8825   3.6388   0.6270   4.6412   22.779   7.1699   15.788   7.0808 6.990683 10.07692 
1 1 1   21   33   14 o   20.292   5.1549   5.0121   2.6362   3.5322   3.3508   7.4165   4.2708   17.544   6.7522   23.040   7.7911 -5.496225 10.30989 
1 1 1   21   33   15 o   18.564   5.1358   4.0745   2.7116   3.2686   3.4612   5.3553   4.3632   17.124   6.7939   20.004   7.7038 -2.879984 10.27161 
1 1 1   21   34    0 o   71.920   3.1727   55.055   6.4022   55.055   6.4022   55.055   6.4022   71.920   4.4869   71.920   4.4869 -0.000000 0.000000 
1 1 1   21   34    1 o   15.009   4.6251   1.0078   2.6311   2.1264   3.2338  -1.1828   4.5254   15.660   6.4341   14.358   6.6459 1.301626 9.250203 
1 1 1   21   34    2 o   18.767   5.3175   3.8849   2.9434   3.0151   3.7026   5.3785   4.8519   17.155   6.9417   20.380   8.0570 -3.225101 10.63497 
1 1 1   21   34    3 o   36.201   5.1712   17.317   3.3035   17.798   3.9143   16.128   6.1588   39.671   4.9335   32.731   9.0900 6.939453 10.34248 
1 1 1   21   34    4 o   25.466   5.6268   9.1331   3.0935   9.1727   3.7021   9.0413   5.6315   26.567   6.9050   24.365   8.8861 2.201944 11.25355 
1 1 1   21   34    5 o   46.280   5.3261   28.336   4.1159   29.231   4.8571   26.056   7.7518   51.033   4.7588   41.527   9.5302 9.506012 10.65224 
1 1 1   21   34    6 o   17.858   4.9855   3.6209   2.6664   4.6058   3.1180   0.9403   5.1441   19.196   6.6494   16.520   7.4300 2.676582 9.970941 
1 1 1   21   34    7 o   16.038   4.4530   2.0014   2.5474   4.7841   2.9476  -6.2103   5.0635   19.551   6.4725   12.525   6.1175 7.025680 8.906013 
1 1 1   21   34    8 o   32.349   4.8685   12.308   2.9160   9.9593   3.5344   17.313   5.1602   28.241   6.4038   36.456   7.3350 -8.215576 9.737094 
1 1 1   21   34    9 o   15.776   4.3406   2.2654   2.2551   4.2316   2.6261  -3.2555   4.4005   18.624   6.1094   12.927   6.1674 5.696765 8.681114 
1 1 1   21   34   10 o   22.047   5.0340   6.2117   2.3498   6.0207   2.7209   6.7722   4.6608   22.055   6.0071   22.038   8.0795 0.1766205E-01 10.06793 
1 1 1   21   34   11 o   17.502   5.1215   3.1430   2.9101   3.4264   3.7775   2.7291   4.5643   17.611   7.0588   17.393   7.4225 0.2177753 10.24309 
1 1 1   21   34   12 o   15.982   4.3683   2.7039   2.1702   4.1608   2.5158  -1.5333   4.2903   18.339   5.9797   13.625   6.3696 4.714110 8.736629 
1 1 1   21   35    0 o   10.306   5.0119  -1.3271   4.5204  -1.3271   4.5204  -1.3271   4.5204   10.306   7.0879   10.306   7.0879 -0.000000 0.000000 
1 1 1   21   35    1 o   14.513   4.7040  -1.2788   3.2131   1.5453   4.3891  -4.5402   4.7167   16.279   7.1163   12.747   6.1537 3.532049 9.407943 
1 1 1   21   35    2 o   60.293   3.5549   41.044   4.2689   38.925   5.7328   43.680   6.3956   58.767   4.8776   61.820   5.1728 -3.052753 7.109730 
1 1 1   21   35    3 f   13.257   4.2924  -0.8663   2.4124  -1.4841   2.9613   0.3526   4.1598   11.533   5.3529   14.981   6.7115 -3.447982 8.584745 
1 1 1   21   35    4 o   16.140   4.7742   1.3501   2.6030  -0.7317   3.3061   4.7453   4.2220   12.796   5.8289   19.484   7.5627 -6.688104 9.548345 
1 1 1   21   35    5 o   16.655   4.9610   2.4045   2.6216   2.3755   3.0855   2.4796   4.9712   15.778   6.3566   17.531   7.6185 -1.752899 9.922050 
1 1 1   21   35    6 o   18.394   5.2439   3.0951   2.9124   1.0473   3.6153   6.8808   4.9156   14.833   6.4716   21.956   8.2531 -7.122757 10.48782 
1 1 1   21   35    7 o   27.405   5.0092   11.474   2.9881   13.347   3.4485   5.8320   5.9862   34.113   5.0545   20.697   8.6499 13.41531 10.01840 
1 1 1   21   35    8 o   25.788   5.0860   11.160   3.0936   12.532   3.2675  -0.7104   9.6113   33.081   4.9386   18.495   8.8927 14.58587 10.17205 
1 1 1   22    0    1 f   47.726   3.3629   23.661   4.4576   23.661   4.4576   23.661   4.4576   47.726   4.7559   47.726   4.7559 -0.000000 0.000000 
1 1 1   22    0    2 o   49.441   3.2781   25.300   4.5091   25.300   4.5091   25.300   4.5091   49.441   4.6360   49.441   4.6360 -0.000000 0.000000 
1 1 1   22    0    3 o   29.003   2.9503   8.7748   2.3410   8.7748   2.3410   8.7748   2.3410   29.003   4.1723   29.003   4.1723 -0.000000 0.000000 
1 1 1   22    0    4 o   23.415   3.7969   6.3242   2.1866   6.3242   2.1866   6.3242   2.1866   23.415   5.3697   23.415   5.3697 -0.000000 0.000000 
1 1 1   22    0    5 o   10.438   4.3191   1.3689   2.0931   1.3689   2.0931   1.3689   2.0931   10.438   6.1082   10.438   6.1082 -0.000000 0.000000 
1 1 1   22    0    6 o  118.337   2.0201  140.777   6.7525  140.777   6.7525  140.777   6.7525  118.337   2.8568  118.337   2.8568 -0.000000 0.000000 
1 1 1   22    0    7 o   28.208   3.4705   8.6402   2.5378   8.6402   2.5378   8.6402   2.5378   28.208   4.9081   28.208   4.9081 -0.000000 0.000000 
1 1 1   22    0    8 o   36.070   3.1642   13.714   3.1467   13.714   3.1467   13.714   3.1467   36.070   4.4749   36.070   4.4749 -0.000000 0.000000 
1 1 1   22    0    9 o   38.593   2.8848   15.497   3.0865   15.497   3.0865   15.497   3.0865   38.593   4.0798   38.593   4.0798 -0.000000 0.000000 
1 1 1   22    0   10 o   25.423   4.4882   7.6458   2.7891   7.6458   2.7891   7.6458   2.7891   25.423   6.3473   25.423   6.3473 -0.000000 0.000000 
1 1 1   22    0   11 o   10.823   4.6622   1.1965   2.6257   1.1965   2.6257   1.1965   2.6257   10.823   6.5933   10.823   6.5933 -0.000000 0.000000 
1 1 1   22    0   12 o   10.385   4.6124   0.7474   2.7572   0.7474   2.7572   0.7474   2.7572   10.385   6.5229   10.385   6.5229 -0.000000 0.000000 
1 1 1   22    0   13 o   67.800   2.9236   46.915   5.5633   46.915   5.5633   46.915   5.5633   67.800   4.1346   67.800   4.1346 -0.000000 0.000000 
1 1 1   22    0   14 o   8.4902   3.9296  -0.0807   2.2546  -0.0807   2.2546  -0.0807   2.2546   8.4902   5.5574   8.4902   5.5574 -0.000000 0.000000 
1 1 1   22    0   15 o   30.947   3.0944   9.9982   2.6341   9.9982   2.6341   9.9982   2.6341   30.947   4.3761   30.947   4.3761 -0.000000 0.000000 
1 1 1   22    0   16 o   31.907   3.1381   10.605   2.7687   10.605   2.7687   10.605   2.7687   31.907   4.4379   31.907   4.4379 -0.000000 0.000000 
1 1 1   22    0   17 o   67.101   2.3958   45.726   4.5224   45.726   4.5224   45.726   4.5224   67.101   3.3882   67.101   3.3882 -0.000000 0.000000 
1 1 1   22    0   18 o   6.4110   3.2136  -2.3327   2.2350  -2.3327   2.2350  -2.3327   2.2350   6.4110   4.5448   6.4110   4.5448 -0.000000 0.000000 
1 1 1   22    0   19 o   20.733   8.4893   6.6112   7.9509   6.6112   7.9509   6.6112   7.9509   20.733   12.006   20.733   12.006 -0.000000 0.000000 
1 1 1   22    0   20 o   54.456   3.3591   30.870   5.0987   30.870   5.0987   30.870   5.0987   54.456   4.7505   54.456   4.7505 -0.000000 0.000000 
1 1 1   22    0   21 o   14.505   5.4428   3.2411   2.9741   3.2411   2.9741   3.2411   2.9741   14.505   7.6973   14.505   7.6973 -0.000000 0.000000 
1 1 1   22    0   22 o   85.302   2.8301   74.314   6.7960   74.314   6.7960   74.314   6.7960   85.302   4.0023   85.302   4.0023 -0.000000 0.000000 
1 1 1   22    0   23 o   9.1654   4.4290  -1.4489   3.4116  -1.4489   3.4116  -1.4489   3.4116   9.1654   6.2635   9.1654   6.2635 -0.000000 0.000000 
1 1 1   22    0   24 o   10.117   4.7665  -0.4665   3.5335  -0.4665   3.5335  -0.4665   3.5335   10.117   6.7409   10.117   6.7409 -0.000000 0.000000 
1 1 1   22    0   25 o   11.353   4.6980   1.7383   2.4766   1.7383   2.4766   1.7383   2.4766   11.353   6.6440   11.353   6.6440 -0.000000 0.000000 
1 1 1   22    0   26 o   39.838   3.0411   16.763   3.3565   16.763   3.3565   16.763   3.3565   39.838   4.3008   39.838   4.3008 -0.000000 0.000000 
1 1 1   22    0   27 o   7.3227   3.5003  -0.6861   2.0491  -0.6861   2.0491  -0.6861   2.0491   7.3227   4.9501   7.3227   4.9501 -0.000000 0.000000 
1 1 1   22    0   28 o   28.166   4.3909   9.3136   3.0563   9.3136   3.0563   9.3136   3.0563   28.166   6.2097   28.166   6.2097 -0.000000 0.000000 
1 1 1   22    0   29 o   71.228   2.5498   52.096   5.1089   52.096   5.1089   52.096   5.1089   71.228   3.6060   71.228   3.6060 -0.000000 0.000000 
1 1 1   22    0   30 o   9.8727   4.3795   0.8545   2.4765   0.8545   2.4765   0.8545   2.4765   9.8727   6.1935   9.8727   6.1935 -0.000000 0.000000 
1 1 1   22    0   31 o   16.340   5.8772   4.4346   3.3701   4.4346   3.3701   4.4346   3.3701   16.340   8.3116   16.340   8.3116 -0.000000 0.000000 
1 1 1   22    0   32 o   18.058   5.8233   5.2057   3.2079   5.2057   3.2079   5.2057   3.2079   18.058   8.2355   18.058   8.2355 -0.000000 0.000000 
1 1 1   22    0   33 o   9.0095   4.1723   0.1317   2.5458   0.1317   2.5458   0.1317   2.5458   9.0095   5.9006   9.0095   5.9006 -0.000000 0.000000 
1 1 1   22    0   34 o   6.4892   3.2457  -2.0627   2.2465  -2.0627   2.2465  -2.0627   2.2465   6.4892   4.5901   6.4892   4.5901 -0.000000 0.000000 
1 1 1   22    0   35 o   38.054   3.4525   15.907   3.6177   15.907   3.6177   15.907   3.6177   38.054   4.8825   38.054   4.8825 -0.000000 0.000000 
1 1 1   22    0   36 o   14.386   6.2123   3.3890   4.6876   3.3890   4.6876   3.3890   4.6876   14.386   8.7855   14.386   8.7855 -0.000000 0.000000 
1 1 1   22    0   37 o   14.101   6.0853   3.1974   4.4911   3.1974   4.4911   3.1974   4.4911   14.101   8.6059   14.101   8.6059 -0.000000 0.000000 
1 1 1   22    0   38 o   9.6365   4.7710  -2.4994   4.5935  -2.4994   4.5935  -2.4994   4.5935   9.6365   6.7472   9.6365   6.7472 -0.000000 0.000000 
1 1 1   22    1    0 o   9.9738   4.5500   0.2307   2.8832   0.2307   2.8832   0.2307   2.8832   9.9738   6.4346   9.9738   6.4346 -0.000000 0.000000 
1 1 1   22    1    1 f   54.080   3.1105   29.736   3.3632   30.545   4.7497   28.922   4.7629   54.832   4.3312   53.329   4.4656 1.503075 6.220952 
1 1 1   22    1    2 o   29.324   4.0657   8.8609   2.2089   10.057   3.7794   8.2403   2.7222   30.653   6.3760   27.994   5.0463 2.659004 8.131347 
1 1 1   22    1    3 o   18.136   4.1357   3.1040   1.7524   4.6403   2.6266   1.8717   2.3524   20.947   5.9752   15.326   5.7195 5.620582 8.271420 
1 1 1   22    1    4 o   55.559   2.1340   31.111   2.3696   31.137   3.2910   31.083   3.4146   55.592   2.9600   55.527   3.0747 0.6506348E-01 4.267941 
1 1 1   22    1    5 o   61.014   2.2038   37.498   2.6537   37.800   4.1059   37.280   3.4777   61.185   3.3553   60.843   2.8579 0.3414955 4.407511 
1 1 1   22    1    6 o   70.969   2.2142   50.847   3.1061   50.452   4.7600   51.140   4.0991   70.681   3.3672   71.256   2.8764 -0.5747070 4.428499 
1 1 1   22    1    7 o   37.062   2.6625   13.743   1.9369   14.744   3.0923   13.097   2.4847   38.123   4.0557   36.002   3.4508 2.120930 5.325085 
1 1 1   22    1    8 f  102.464   2.1418  105.140   4.3501  111.039   6.6813  100.799   5.7314  104.898   3.1847  100.031   2.8648 4.867424 4.283616 
1 1 1   22    1    9 o   43.285   2.5789   18.911   2.1991   19.279   3.4328   18.655   2.8638   43.598   3.9369   42.972   3.3322 0.6259003 5.157730 
1 1 1   22    1   10 o   46.835   2.3951   22.393   2.2144   20.517   3.3247   23.888   2.9688   45.007   3.6935   48.662   3.0504 -3.655586 4.790289 
1 1 1   22    1   11 o   18.868   4.3232   3.6120   1.8618   3.7614   2.5276   3.4349   2.7528   19.085   5.9694   18.651   6.2550 0.4334164 8.646353 
1 1 1   22    1   12 o   12.005   3.7539  -0.5165   1.6961  -1.4048   2.9984  -0.0986   2.0568   12.512   5.6475   11.498   4.9471 1.013764 7.507835 
1 1 1   22    1   13 o   28.923   4.6200   9.0984   2.6333   6.8507   3.6737   11.474   3.7765   25.092   7.0375   32.754   5.9876 -7.661633 9.240025 
1 1 1   22    1   14 o   15.474   4.1668   1.7033   1.8701   2.8784   2.4191  -0.0422   2.9483   17.187   5.8637   13.760   5.9215 3.427347 8.333504 
1 1 1   22    1   15 o   18.174   4.0679   3.4003   1.6680   2.8739   2.3761   3.9119   2.3422   17.122   5.8113   19.226   5.6939 -2.103548 8.135779 
1 1 1   22    1   16 o   41.810   2.7837   17.818   2.3154   20.364   3.3414   15.466   3.2115   44.722   3.7358   38.898   4.1281 5.823414 5.567485 
1 1 1   22    1   17 o   98.388   2.3179   98.292   4.5587  101.991   6.4481   94.595   6.4458  100.267   3.2155   96.509   3.3395 3.758347 4.635879 
1 1 1   22    1   18 o   26.023   4.9116   7.6624   2.5017   6.4842   4.5572   8.1706   2.9929   24.529   8.0481   27.518   5.6323 -2.989586 9.823194 
1 1 1   22    1   19 o   25.848   7.8431   7.4385   4.4080   7.4385   4.4080  ?   ?    25.848   7.8431  ?   ?       ?      ? 
1 1 1   22    1   20 o   34.430   4.5209   12.929   3.0303   11.965   4.4410   13.769   4.1452   32.739   6.9881   36.122   5.7377 -3.383713 9.041824 
1 1 1   22    1   21 o   14.990   4.3301   0.4714   2.1081  -1.1298   2.7385   2.8006   3.3028   12.004   5.4088   17.975   6.7634 -5.971463 8.660210 
1 1 1   22    1   22 o   32.334   4.7130   11.191   2.6636   10.836   3.0895   12.220   5.2575   32.237   4.7918   32.431   8.1171 -0.1938324 9.425955 
1 1 1   22    1   23 o   48.047   3.6430   22.104   3.1698   19.385   3.6768   29.972   6.2553   43.227   4.2528   52.867   5.9161 -9.639450 7.286053 
1 1 1   22    1   24 o   24.279   4.8507   6.3935   2.4659   8.8918   3.8834   4.7055   3.1921   27.834   6.9819   20.725   6.7357 7.108324 9.701344 
1 1 1   22    1   25 o   35.699   4.2342   15.126   2.6397   10.874   4.5376   17.301   3.2454   30.532   7.4797   40.865   3.9708 -10.33333 8.468388 
1 1 1   22    1   26 o   13.267   4.1825  -0.3374   2.0694  -2.6268   4.2078   0.3929   2.3767   13.797   6.3948   12.737   5.3927 1.059669 8.365062 
1 1 1   22    1   27 o   51.496   2.7557   27.541   2.8194   31.962   4.0879   23.530   3.8935   55.539   3.6802   47.452   4.1026 8.086754 5.511379 
1 1 1   22    1   28 o   18.241   4.2391   3.3916   1.9226   5.3605   2.7087   1.3927   2.7293   21.730   6.0262   14.752   5.9637 6.977857 8.478280 
1 1 1   22    1   29 o   27.188   4.0895   8.3667   2.1549   8.7052   3.0939   8.0477   3.0031   27.746   5.7671   26.631   5.7998 1.114996 8.179012 
1 1 1   22    1   30 f   39.320   3.1934   16.519   2.4973   18.537   3.5495   14.540   3.5141   41.848   4.2409   36.792   4.7757 5.055916 6.386886 
1 1 1   22    1   31 o   16.784   4.4775   2.4315   2.1543   0.6641   3.0008   4.3111   3.0946   14.098   6.0174   19.471   6.6320 -5.372726 8.955005 
1 1 1   22    1   32 o   33.275   5.7578   16.678   3.7545   18.845   4.1873   7.7900   8.4799   41.579   5.0353   24.971   10.356 16.60847 11.51554 
1 1 1   22    1   33 o   39.355   3.9424   17.207   3.0716   16.100   4.0220   18.758   4.7580   38.074   5.2818   40.637   5.8542 -2.563549 7.884791 
1 1 1   22    1   34 o   15.244   4.6413   1.0294   2.2031   0.6368   2.5102   2.3457   4.5964   12.921   5.5090   17.567   7.4710 -4.645281 9.282517 
1 1 1   22    1   35 o   15.672   4.5421   1.9136   2.3084   3.1490   2.6040  -2.6200   4.9883   16.913   6.0549   14.431   6.7719 2.482382 9.084115 
1 1 1   22    1   36 o   27.296   5.3248   9.5524   2.7844   8.7668   3.2730   11.611   5.2975   26.547   6.2591   28.045   8.6160 -1.498547 10.64950 
1 1 1   22    1   37 o   15.812   4.5926   2.2414   2.1347   2.4762   2.4396   1.4740   4.4101   15.377   5.8060   16.247   7.1176 -0.8699799 9.185299 
1 1 1   22    1   38 o   20.559   5.6037   5.8669   3.2590   5.2688   4.5585   6.4923   4.6612   19.832   7.8193   21.286   8.0289 -1.454538 11.20737 
1 1 1   22    2    0 o   38.721   3.6676   15.950   3.9040   15.950   3.9040   15.950   3.9040   38.721   5.1867   38.721   5.1867 -0.000000 0.000000 
1 1 1   22    2    1 o  110.880   4.1242  126.504   9.1426  126.235   12.755  126.788   13.111  110.800   5.7560  110.960   5.9080 -0.1607056 8.248428 
1 1 1   22    2    2 o  130.725   2.6597  171.332   6.8303  181.431   10.848  164.698   8.7919  133.760   4.0551  127.690   3.4427 6.069870 5.319376 
1 1 1   22    2    3 o   18.354   4.4142   3.2683   1.9465   2.5876   2.9676   3.7822   2.5787   17.508   6.4443   19.200   6.0342 -1.691992 8.828378 
1 1 1   22    2    4 o   29.098   3.4189   8.1619   1.9007   10.273   3.3373   7.1485   2.3123   31.675   5.2680   26.520   4.3595 5.154688 6.837856 
1 1 1   22    2    5 o   24.181   3.6523   6.4369   1.7031   4.6788   2.7289   7.5584   2.1796   21.058   6.1177   27.305   3.9912 -6.246725 7.304556 
1 1 1   22    2    6 o   81.905   2.1144   66.512   3.4296   75.553   5.3258   60.107   4.4828   86.564   3.0762   77.245   2.9017 9.319443 4.228769 
1 1 1   22    2    7 o   58.401   2.2378   33.944   2.5793   37.199   4.0543   31.730   3.3432   60.692   3.3400   56.109   2.9792 4.582474 4.475622 
1 1 1   22    2    8 o   23.684   3.7596   5.8469   1.6943   6.4945   2.7882   5.4677   2.1334   24.644   5.7555   22.723   4.8385 1.921137 7.519120 
1 1 1   22    2    9 o   64.682   2.2111   42.282   2.8188   41.822   4.3610   42.611   3.6941   64.330   3.3896   65.035   2.8401 -0.7054214 4.422150 
1 1 1   22    2   10 o   43.012   2.5690   19.223   2.1350   16.476   3.3389   21.123   2.7769   40.263   4.1463   45.761   3.0342 -5.497211 5.137931 
1 1 1   22    2   11 o   60.850   2.6888   37.457   3.2124   38.070   5.0650   37.044   4.1550   61.186   4.1390   60.513   3.4331 0.6729240 5.377499 
1 1 1   22    2   12 o   42.283   2.8165   18.819   2.2194   16.264   3.7635   20.182   2.7482   39.864   4.7205   44.703   3.0738 -4.838539 5.633050 
1 1 1   22    2   13 o   21.281   3.7720   5.0853   1.6262   3.3678   2.6009   6.1875   2.0836   18.326   6.0800   24.236   4.4661 -5.909765 7.544076 
1 1 1   22    2   14 o   25.767   4.0680   7.4986   2.0554   9.0309   2.6203   5.0476   3.3140   29.703   4.4108   21.831   6.8366 7.871645 8.136025 
1 1 1   22    2   15 o   38.256   2.8445   14.917   2.1741   15.179   3.1584   14.681   2.9972   38.561   4.0953   37.951   3.9488 0.6108398 5.688985 
1 1 1   22    2   16 o   34.788   2.9815   12.435   2.0651   11.609   2.9956   13.183   2.8506   33.637   4.4529   35.939   3.9659 -2.302425 5.962909 
1 1 1   22    2   17 o   33.251   3.3213   11.460   2.1864   10.913   3.2857   11.895   2.9290   32.455   5.0620   34.048   4.3013 -1.593391 6.642624 
1 1 1   22    2   18 o   10.569   3.4967  -2.6205   1.8577  -1.5066   2.6961  -3.6273   2.5633   11.590   5.2753   9.5474   4.5910 2.042284 6.993328 
1 1 1   22    2   19 o   63.843   5.7794   42.833   7.3796   42.833   7.3796  ?   ?    63.843   5.7794  ?   ?       ?      ? 
1 1 1   22    2   20 o   18.146   5.4851  -0.3319   3.1779  -1.9412   3.6992   4.2014   6.2088   13.500   6.1542   22.791   9.0814 -9.290885 10.97021 
1 1 1   22    2   21 f   36.523   4.0589   14.517   2.7125   15.110   3.3673   13.422   4.5778   38.246   4.4021   34.800   6.8205 3.446228 8.117752 
1 1 1   22    2   22 o   24.938   3.9404   6.8513   1.9715   4.8996   2.8658   8.6051   2.7166   21.139   6.3059   28.737   4.7266 -7.597620 7.880713 
1 1 1   22    2   23 o   42.919   2.8585   19.034   2.4528   18.589   3.4113   19.511   3.5292   42.407   4.0221   43.432   4.0630 -1.025227 5.717063 
1 1 1   22    2   24 o   21.496   4.3315   5.1753   1.9798   6.1139   2.7384   4.1473   2.8658   23.405   5.8581   19.587   6.3821 3.817484 8.663082 
1 1 1   22    2   25 o   37.694   3.3502   14.843   2.5138   14.010   3.3642   15.896   3.7825   36.556   4.6014   38.831   4.8705 -2.274239 6.700316 
1 1 1   22    2   26 o   29.785   4.5949   10.760   2.7000   6.5381   4.2777   13.555   3.4809   23.783   7.7974   35.787   4.8634 -12.00333 9.189787 
1 1 1   22    2   27 o   47.409   3.5189   25.135   3.0862   20.114   5.1193   28.002   3.8681   42.854   5.9730   51.964   3.7219 -9.110481 7.037730 
1 1 1   22    2   28 o   20.992   5.2673   4.8180   2.7819   5.3530   3.9153   4.2726   3.9534   21.764   7.4597   20.221   7.4384 1.543379 10.53455 
1 1 1   22    2   29 o   22.018   4.9298   5.4481   2.3476   4.8748   2.9109   6.5145   3.9703   20.642   6.3961   23.395   7.5035 -2.753155 9.859668 
1 1 1   22    2   30 o   22.023   4.9484   5.8981   2.4421   6.6080   2.9072   4.1965   4.5012   23.866   6.0738   20.180   7.8137 3.685934 9.896757 
1 1 1   22    2   31 o   27.438   6.0986   10.826   3.9621   12.605   4.4427   3.9150   8.7580   32.342   7.0633   22.534   9.9439 9.808329 12.19721 
1 1 1   22    2   32 o   44.266   6.1690   22.252   5.4615   22.252   5.4615  ?   ?    44.266   6.1690  ?   ?       ?      ? 
1 1 1   22    2   33 o   33.334   4.6438   13.727   2.8867   15.218   3.6359   11.183   4.7479   37.280   4.8766   29.389   7.9043 7.890627 9.287593 
1 1 1   22    2   34 o   20.580   5.2934   5.3033   2.6750   5.8375   2.9755   3.0522   6.1079   21.802   6.4057   19.357   8.4288 2.444824 10.58672 
1 1 1   22    2   35 o   25.043   5.3121   6.9550   2.6114   5.3179   3.0302   11.680   5.1479   20.855   6.5387   29.230   8.3737 -8.375679 10.62421 
1 1 1   22    2   36 o   32.736   4.9842   12.412   2.9061   10.389   3.3990   17.908   5.6031   29.185   6.0286   36.286   7.9389 -7.100851 9.968491 
1 1 1   22    2   37 o   29.367   4.9471   9.8532   2.6306   7.9893   3.0710   14.989   5.0977   25.441   6.1045   33.294   7.7867 -7.853094 9.894279 
1 1 1   22    2   38 o   14.934   4.4584   1.6649   2.0180   1.4854   2.3088   2.2458   4.1540   13.462   5.4680   16.405   7.0434 -2.942869 8.916759 
1 1 1   22    3    0 o   45.108   3.5160   21.287   4.3909   21.287   4.3909   21.287   4.3909   45.108   4.9724   45.108   4.9724 -0.000000 0.000000 
1 1 1   22    3    1 o   18.937   4.4802   3.5386   1.9822   3.7063   2.5796   3.2968   3.0974   19.053   6.0420   18.822   6.6170 0.2311287 8.960483 
1 1 1   22    3    2 f   22.827   4.9959   5.3625   2.4640   4.9937   3.1467   5.9470   3.9618   21.826   6.6274   23.828   7.4776 -2.001953 9.991849 
1 1 1   22    3    3 o   78.222   2.8705   62.151   4.4824   64.115   6.2186   60.027   6.4668   79.550   3.9086   76.894   4.2050 2.655991 5.741008 
1 1 1   22    3    4 o   84.232   2.5885   72.002   4.2941   70.401   6.6385   73.154   5.6307   83.336   3.9830   85.129   3.3072 -1.792732 5.177026 
1 1 1   22    3    5 o  110.869   2.6000  127.278   5.5836  110.665   8.7224  138.812   7.2679  104.408   4.1771  117.330   3.0972 -12.92191 5.200054 
1 1 1   22    3    6 o   53.527   2.3802   28.951   2.5469   29.665   3.5782   28.218   3.6260   54.207   3.3005   52.848   3.4306 1.359406 4.760458 
1 1 1   22    3    7 o   16.922   4.0931   2.6643   1.7052   3.5905   2.3922   1.7076   2.4313   18.672   5.8008   15.171   5.7762 3.500175 8.186202 
1 1 1   22    3    8 o   80.162   2.1326   64.559   3.3778   66.266   5.2263   63.334   4.4265   81.021   3.2253   79.302   2.7909 1.719345 4.265184 
1 1 1   22    3    9 o   70.495   2.1684   49.835   3.0189   51.961   4.6948   48.336   3.9420   71.727   3.2727   69.263   2.8457 2.463707 4.336871 
1 1 1   22    3   10 o   47.790   2.6254   23.177   2.5020   22.603   3.6541   23.683   3.4330   47.205   3.8705   48.374   3.5484 -1.168751 5.250872 
1 1 1   22    3   11 o   14.771   3.6792   1.2886   1.7178  -3.7598   2.9893   3.7779   2.0991   10.640   5.0779   18.901   5.3256 -8.260937 7.358460 
1 1 1   22    3   12 o   27.552   3.2976   7.9045   1.7282   7.8039   2.7565   7.9696   2.2183   27.107   5.2726   27.996   3.9619 -0.8882408 6.595230 
1 1 1   22    3   13 f   15.534   3.8761   2.0824   1.4844   2.9650   2.3644   1.5083   1.9070   17.307   5.7970   13.762   5.1469 3.545454 7.752125 
1 1 1   22    3   14 o   55.281   2.4386   30.976   2.6935   30.425   3.7139   31.588   3.9122   54.776   3.3901   55.786   3.5064 -1.010368 4.877243 
1 1 1   22    3   15 o   75.675   2.3209   57.988   3.5111   56.007   4.8852   60.104   5.0498   74.338   3.2858   77.011   3.2786 -2.672997 4.641748 
1 1 1   22    3   16 o   25.370   3.5159   6.8108   1.7427   5.3151   2.4423   8.3625   2.4875   22.180   5.5207   28.559   4.3551 -6.378424 7.031703 
1 1 1   22    3   17 o   48.991   2.7686   24.288   2.6906   26.307   4.1316   22.801   3.5456   50.699   4.0747   47.283   3.7493 3.415581 5.537144 
1 1 1   22    3   18 f   60.393   3.4848   37.302   4.1423   40.140   6.5532   35.413   5.3458   62.138   5.2731   58.648   4.5575 3.489761 6.969649 
1 1 1   22    3   19 o   26.786   5.9820   7.8423   3.1229   7.8423   3.1229  ?   ?    26.786   5.9820  ?   ?       ?      ? 
1 1 1   22    3   20 o   45.399   4.7439   21.692   3.2259   21.269   3.5687   23.580   7.5424   45.531   3.9190   45.267   8.6406 0.2642632 9.487824 
1 1 1   22    3   21 o   16.743   4.7348  -0.2296   2.6972  -3.9697   3.5531   4.8568   4.1435   11.737   5.5778   21.749   7.6526 -10.01254 9.469685 
1 1 1   22    3   22 o   40.298   3.9186   18.530   2.6962   20.332   3.2515   14.563   4.8242   44.527   3.6511   36.070   6.9347 8.456917 7.837185 
1 1 1   22    3   23 o   46.972   3.4118   22.355   3.0165   20.899   3.6432   25.529   5.3795   44.946   4.0528   48.998   5.4896 -4.051399 6.823537 
1 1 1   22    3   24 o   54.652   3.2741   31.917   3.2943   33.022   4.0007   29.590   5.8054   56.677   3.5294   52.627   5.5156 4.049911 6.548229 
1 1 1   22    3   25 o   22.231   4.6402   5.9612   2.3908   7.7759   2.8816   1.9529   4.2827   26.511   5.6072   17.951   7.3948 8.560362 9.280348 
1 1 1   22    3   26 o   20.931   4.7714   4.5415   2.1100   3.9402   2.5031   6.0175   3.9219   18.944   5.9434   22.918   7.4660 -3.973696 9.542824 
1 1 1   22    3   27 o   35.788   5.0186   18.292   3.0615   21.746   3.5412   8.0732   6.0917   45.727   3.8721   25.849   9.2602 19.87782 10.03716 
1 1 1   22    3   28 o   13.036   4.2044  -0.9535   2.2066  -0.1749   2.5278  -3.4464   4.5231   12.325   5.3940   13.748   6.4507 -1.422865 8.408741 
1 1 1   22    3   29 o   34.071   5.6011   14.145   3.7019   13.806   4.8111   14.638   5.7959   34.049   7.2777   34.092   8.5162 -0.4388428E-01 11.20219 
1 1 1   22    3   30 o   31.028   4.9646   11.689   3.1639   15.892   4.4189   7.2691   4.5321   37.795   5.8459   24.260   8.0258 13.53477 9.929169 
1 1 1   22    3   31 o   15.835   7.4556   0.0000   0.0000  ?   ?   -3.7278   6.1692  ?   ?    15.835   7.4556      ?      ? 
1 1 1   22    3   32 o   27.311   6.4691   10.378   3.9984   11.105   4.4018   6.9496   9.5606   30.006   7.3769   24.616   10.629 5.389481 12.93828 
1 1 1   22    3   33 o   26.440   5.8439   9.4292   3.4825   7.9691   5.3953   10.472   4.5595   24.404   8.7176   28.476   7.7852 -4.072519 11.68785 
1 1 1   22    3   34 o   28.677   5.0498   8.5333   2.7034   5.6724   3.1431   16.665   5.2993   21.381   6.6505   35.973   7.6007 -14.59129 10.09955 
1 1 1   22    3   35 o   16.222   4.5400   2.2349   2.4239   4.1193   2.7895  -3.5742   4.8977   18.690   6.2966   13.753   6.5421 4.937251 9.079966 
1 1 1   22    3   36 o   16.453   4.7463   2.6502   2.4393   3.7042   2.6809  -2.4183   5.8791   17.619   6.1598   15.288   7.2225 2.330944 9.492517 
1 1 1   22    3   37 o   15.495   4.2255   2.1059   2.2064   4.2304   2.5084  -5.1559   4.6376   18.644   5.9627   12.346   5.9889 6.297571 8.451096 
1 1 1   22    3   38 o   15.130   4.1268   2.1138   2.0945   4.1087   2.4127  -3.9887   4.2199   18.199   5.8506   12.061   5.8218 6.138429 8.253662 
1 1 1   22    4    0 f   30.880   4.6348   10.859   3.5580   10.859   3.5580   10.859   3.5580   30.880   6.5546   30.880   6.5546 -0.000000 0.000000 
1 1 1   22    4    1 o   69.903   2.6345   49.997   3.6194   52.942   4.7866   46.066   5.5309   72.422   3.3047   67.385   4.1039 5.037125 5.269097 
1 1 1   22    4    2 f   81.316   3.4000   69.891   4.6632   72.233   5.3742   62.753   9.3815   84.623   3.1754   78.010   6.0130 6.612808 6.799964 
1 1 1   22    4    3 o   55.165   3.6023   31.443   3.7769   32.233   4.7019   30.007   6.3411   56.351   4.1720   53.979   5.8737 2.372253 7.204565 
1 1 1   22    4    4 o   20.080   4.4389   4.1057   1.9611   4.6237   3.0108   3.7240   2.5845   21.073   6.4998   19.087   6.0472 1.986197 8.877866 
1 1 1   22    4    5 o  102.061   2.5750  105.325   5.1514  105.628   8.1382  105.123   6.6542  102.066   3.9867  102.055   3.2601 0.1171112E-01 5.149978 
1 1 1   22    4    6 o   93.762   2.5610   89.121   4.6879   88.068   7.4641   89.806   6.0243   93.183   4.0051   94.340   3.1929 -1.156616 5.122012 
1 1 1   22    4    7 o   53.182   2.4891   28.639   2.6381   28.103   3.8776   29.102   3.5996   52.691   3.6796   53.674   3.3532 -0.9834595 4.978293 
1 1 1   22    4    8 o   42.361   2.6179   18.137   2.2136   19.808   3.2005   16.604   3.0649   44.240   3.6172   40.482   3.7855 3.757980 5.235868 
1 1 1   22    4    9 o   23.994   3.6154   6.0944   1.7193   7.6824   2.4180   4.4708   2.4450   27.467   4.4016   20.521   5.7367 6.945978 7.230755 
1 1 1   22    4   10 o   12.912   3.8219   0.0356   1.7020  -1.1510   2.3161   1.4290   2.5097   10.980   4.9592   14.845   5.8166 -3.865425 7.643771 
1 1 1   22    4   11 o   19.185   4.2854   3.6556   1.7915   4.4747   2.9473   3.1757   2.2561   20.699   6.4404   17.670   5.6552 3.028137 8.570841 
1 1 1   22    4   12 o  112.214   2.3069  127.296   5.1687  117.443   7.2021  137.760   7.4222  107.707   3.3434  116.720   3.1795 -9.013077 4.613801 
1 1 1   22    4   13 o   23.537   3.8034   5.9944   1.7709   7.5264   2.4972   4.4444   2.5118   26.673   4.8612   20.402   5.8507 6.271124 7.606737 
1 1 1   22    4   14 o   25.795   3.6276   7.0619   1.8028   6.5615   2.4627   7.6398   2.6464   24.785   5.1404   26.804   5.1199 -2.018534 7.255142 
1 1 1   22    4   15 o   76.499   3.3351   54.791   4.1832   51.140   4.6564   70.060   9.5234   71.030   3.2778   81.967   5.8092 -10.93710 6.670146 
1 1 1   22    4   16 f   13.144   3.8518  -0.3326   1.7991  -2.4305   2.4409   2.1628   2.6622   10.089   4.7348   16.200   6.0767 -6.110855 7.703529 
1 1 1   22    4   17 o   29.068   3.6288   8.8429   2.0605   7.9449   2.8109   9.8860   3.0295   27.216   5.3547   30.921   4.8988 -3.704300 7.257514 
1 1 1   22    4   18 o   88.635   2.9232   80.397   5.1731   78.932   7.0849   82.071   7.5711   87.822   4.0337   89.449   4.2321 -1.626694 5.846487 
1 1 1   22    4   19 o   42.086   4.9689   18.252   3.2605   17.506   3.6324   21.347   7.3968   41.204   4.4078   42.967   8.9069 -1.762749 9.937892 
1 1 1   22    4   20 o   43.358   3.4056   18.001   2.7275   15.802   3.2100   23.711   5.1729   39.200   4.0944   47.516   5.4433 -8.316505 6.811272 
1 1 1   22    4   21 o   19.290   4.8411   3.6549   2.4327   4.9608   3.0725   1.4611   3.9824   21.347   6.5625   17.233   7.1190 4.113987 9.682289 
1 1 1   22    4   22 o   32.266   3.7938   9.7441   2.2476   7.1892   2.6702   15.954   4.1629   25.666   5.3749   38.865   5.3556 -13.19853 7.587661 
1 1 1   22    4   23 o   47.824   3.3621   24.049   3.0085   24.210   3.6743   23.723   5.2409   48.467   3.7904   47.180   5.5541 1.287403 6.724261 
1 1 1   22    4   24 o   43.357   3.7494   20.576   2.9071   21.452   3.4728   18.525   5.3142   45.573   3.8101   41.140   6.4587 4.433048 7.498800 
1 1 1   22    4   25 o   21.422   4.7780   5.2664   2.2047   5.8244   2.5406   3.5649   4.4367   22.894   5.5895   19.950   7.7508 2.944431 9.555991 
1 1 1   22    4   26 o   40.463   3.4794   17.009   2.6820   16.161   3.2918   18.683   4.6255   39.324   4.1855   41.602   5.5593 -2.277901 6.958704 
1 1 1   22    4   27 o   23.942   4.6030   5.9828   2.1229   4.8808   2.5298   8.6061   3.9032   20.821   5.8401   27.063   7.1164 -6.241865 9.205941 
1 1 1   22    4   28 o   25.723   4.2987   6.1157   2.4728   1.7433   3.0904   13.897   4.1227   15.796   6.3624   35.650   5.7822 -19.85395 8.597316 
1 1 1   22    4   29 o   16.285   4.7243   1.7871   2.4514   2.8446   2.8977  -0.8744   4.5971   17.070   6.3524   15.500   6.9946 1.570312 9.448621 
1 1 1   22    4   30 f   13.285   4.2958  -2.4003   2.1931  -3.7714   2.5277   1.7734   4.4102   9.1542   4.4346   17.417   7.3586 -8.262415 8.591518 
1 1 1   22    4   31 o   28.652   7.2176   10.037   4.1368   10.037   4.1368  ?   ?    28.652   7.2176  ?   ?       ?      ? 
1 1 1   22    4   32 o   15.695   7.4089   0.0000   0.0000  ?   ?   -3.8944   6.1672  ?   ?    15.695   7.4089      ?      ? 
1 1 1   22    4   33 o   14.812   4.7188  -0.3705   2.9148  -0.4724   4.5098  -0.2973   3.8199   15.264   6.9059   14.361   6.4325 0.9035912 9.437652 
1 1 1   22    4   34 o   16.946   4.8502   1.0033   3.0503  -5.0410   4.5720   5.8515   4.0948   12.472   6.0279   21.420   7.6003 -8.948552 9.700474 
1 1 1   22    4   35 o   21.004   5.0178   5.7310   2.5223   6.5288   2.9120   3.3338   5.0476   23.163   6.1725   18.845   7.9128 4.317650 10.03555 
1 1 1   22    4   36 o   13.274   4.2597  -0.1007   2.2051   0.3230   2.5278  -1.4499   4.5105   12.410   5.4128   14.138   6.5788 -1.728213 8.519363 
1 1 1   22    4   37 o   17.507   4.8852   3.3063   2.3478   3.3472   2.7252   3.1886   4.6243   17.028   6.1844   17.987   7.5641 -0.9590836 9.770443 
1 1 1   22    5    0 o   11.788   4.8944   1.7410   2.7025   1.7410   2.7025   1.7410   2.7025   11.788   6.9217   11.788   6.9217 -0.000000 0.000000 
1 1 1   22    5    1 o   84.755   2.5486   72.840   4.2397   73.704   5.5111   71.587   6.6360   85.467   3.2241   84.043   3.9480 1.423470 5.097210 
1 1 1   22    5    2 o   91.379   3.2008   85.769   5.1067   86.629   5.9429   83.342   9.9836   92.661   3.2068   90.097   5.5405 2.563843 6.401579 
1 1 1   22    5    3 o   35.396   4.6225   14.051   2.7153   14.874   3.1407   11.613   5.4034   38.287   4.1015   32.505   8.2853 5.782238 9.244969 
1 1 1   22    5    4 o   29.670   5.1299   9.9229   2.9465   10.969   3.6287   7.8969   5.0487   32.173   5.8558   27.166   8.4246 5.007565 10.25980 
1 1 1   22    5    5 o   61.973   2.6611   38.268   3.2625   43.099   5.0908   34.901   4.2500   65.210   3.9034   58.737   3.6178 6.472961 5.322113 
1 1 1   22    5    6 o   98.425   2.6397   98.679   5.1026   94.795   7.9196  101.436   6.6720   96.635   4.0977  100.216   3.3288 -3.581772 5.279404 
1 1 1   22    5    7 o   87.534   2.5945   77.805   4.4290   76.462   7.0623   78.677   5.6862   86.786   4.0688   88.281   3.2205 -1.494812 5.189099 
1 1 1   22    5    8 o   80.485   2.2748   65.566   3.6514   70.474   5.1288   60.522   5.1996   83.582   3.0682   77.388   3.3594 6.193413 4.549657 
1 1 1   22    5    9 o   78.713   2.5870   62.189   3.9631   60.381   5.0214   65.177   6.4536   77.315   3.2474   80.111   4.0279 -2.795906 5.173954 
1 1 1   22    5   10 o   78.205   2.5554   60.090   3.9317   73.150   6.2867   51.701   5.0387   84.949   3.7003   71.462   3.5254 13.48741 5.110858 
1 1 1   22    5   11 o   49.126   2.4741   24.439   2.4290   24.236   3.3655   24.660   3.5094   48.924   3.4395   49.328   3.5572 -0.4046631 4.948114 
1 1 1   22    5   12 o   37.033   3.3239   15.057   2.2041   20.756   3.0560   8.8788   3.1819   45.264   3.3758   28.803   5.7269 16.46058 6.647788 
1 1 1   22    5   13 o   52.079   2.4698   27.745   2.5463   31.816   3.5705   23.532   3.6322   56.062   3.1844   48.096   3.7760 7.965969 4.939508 
1 1 1   22    5   14 o   43.876   2.6085   19.522   2.2859   18.402   3.1393   20.787   3.3350   42.540   3.6899   45.213   3.6881 -2.673382 5.216988 
1 1 1   22    5   15 o   30.624   5.3166   10.731   2.7718   11.189   3.0719   8.7238   6.4300   32.990   4.6559   28.259   9.5598 4.731056 10.63326 
1 1 1   22    5   16 o   19.555   5.3921   3.2334   2.2675   3.6765   2.3761  -1.2822   7.5856   18.692   5.7761   20.417   9.1070 -1.724909 10.78427 
1 1 1   22    5   17 o   29.347   4.3384   9.0301   2.3387   10.407   4.1339   8.3820   2.8361   30.696   6.9017   27.998   5.2586 2.697968 8.676776 
1 1 1   22    5   18 o   64.863   3.1816   42.467   4.0296   39.577   5.1001   47.267   6.5737   62.144   4.1035   67.583   4.8634 -5.439251 6.363294 
1 1 1   22    5   19 o   52.426   3.2134   27.963   3.0933   27.275   3.6869   29.600   5.6848   51.685   3.5666   53.166   5.3463 -1.480934 6.426774 
1 1 1   22    5   20 o   46.862   3.2220   20.869   2.7333   18.624   3.1747   27.300   5.3734   42.659   3.7211   51.066   5.2611 -8.407913 6.444092 
1 1 1   22    5   21 o   43.325   3.6701   19.559   3.1535   18.805   4.1666   20.569   4.8248   42.459   4.9066   44.190   5.4592 -1.730091 7.340134 
1 1 1   22    5   22 o   34.882   3.7661   11.923   2.4656   10.323   2.9402   15.712   4.5260   31.447   4.6749   38.318   5.9059 -6.871199 7.532213 
1 1 1   22    5   23 o   39.326   3.8859   17.416   2.6580   18.711   3.2170   14.631   4.7182   42.603   3.7756   36.049   6.7930 6.554386 7.771767 
1 1 1   22    5   24 o   14.463   4.3406   0.7821   1.9544   1.0466   2.2391  -0.0640   4.0047   13.416   5.4107   15.510   6.7887 -2.094330 8.681106 
1 1 1   22    5   25 o   20.783   4.3252   5.2959   2.2364   7.4054   2.5919  -0.8495   4.4240   26.032   5.1619   15.535   6.9413 10.49693 8.650313 
1 1 1   22    5   26 o   42.510   3.8263   21.041   2.7865   23.556   3.3997   15.892   4.8638   47.744   3.5603   37.276   6.7740 10.46809 7.652663 
1 1 1   22    5   27 o   21.161   4.5414   5.3835   2.1365   6.4175   2.5128   2.6861   4.0586   24.010   5.3686   18.312   7.3263 5.698807 9.082765 
1 1 1   22    5   28 o   48.444   3.6737   25.645   3.4888   28.161   4.6757   22.485   5.2400   51.578   4.5326   45.309   5.7826 6.269505 7.347301 
1 1 1   22    5   29 o   19.762   4.7915   4.3974   2.3614   5.5534   3.0268   2.5998   3.7745   21.856   6.4728   17.667   7.0666 4.188488 9.582973 
1 1 1   22    5   30 o   24.421   5.0697   6.7250   2.5015   5.6512   3.0237   9.0539   4.4529   21.932   6.4616   26.910   7.8139 -4.977173 10.13948 
1 1 1   22    5   31 o   30.843   5.4796   12.912   4.7050   21.894   5.9354  -2.2761   7.7179   43.357   6.8449   18.329   8.5586 25.02810 10.95912 
1 1 1   22    5   32 o   20.298   5.6534   4.3774   3.3633   4.2048   4.6410   4.5683   4.8808   20.022   7.8912   20.574   8.0977 -0.5519924 11.30676 
1 1 1   22    5   33 o   14.420   4.5852  -0.1415   2.5801  -0.0017   3.0896  -0.4635   4.6898   13.360   5.8994   15.479   7.0208 -2.119721 9.170319 
1 1 1   22    5   34 o   13.842   4.3880  -0.3193   2.5384   1.0759   3.0774  -3.2894   4.4901   14.420   6.1224   13.263   6.2876 1.157746 8.775970 
1 1 1   22    5   35 o   25.454   6.1989   9.5087   4.0009   11.568   5.2574   6.6749   6.1670   28.610   8.5424   22.297   8.9851 6.312994 12.39776 
1 1 1   22    5   36 o   25.628   6.0366   9.7503   3.6286   10.010   4.8840   9.4304   5.4214   26.282   8.3115   24.974   8.7567 1.308193 12.07313 
1 1 1   22    5   37 o   14.069   4.3855   0.4700   2.4324   1.6738   2.9285  -2.2081   4.3680   14.700   6.0906   13.438   6.3114 1.262267 8.770908 
1 1 1   22    6    0 o   38.988   2.9620   15.834   3.1998   15.834   3.1998   15.834   3.1998   38.988   4.1889   38.988   4.1889 -0.000000 0.000000 
1 1 1   22    6    1 o   87.486   2.2926   77.137   4.0031   70.466   5.5574   84.330   5.7711   83.539   3.3262   91.433   3.1559 -7.893471 4.585146 
1 1 1   22    6    2 o   28.544   3.8193   8.8252   2.0622   9.9516   2.6675   7.1521   3.2510   31.297   4.2616   25.790   6.3392 5.506474 7.638509 
1 1 1   22    6    3 o   47.825   3.2961   21.762   2.8392   19.948   3.2974   26.965   5.5836   44.392   3.7139   51.258   5.4465 -6.866131 6.592232 
1 1 1   22    6    4 o   54.876   3.3108   30.634   3.1729   30.561   3.6815   30.845   6.2562   55.008   3.3463   54.745   5.7139 0.2622375 6.621688 
1 1 1   22    6    5 o   63.869   2.6195   41.653   3.2560   42.951   4.1890   39.674   5.1753   65.234   3.2108   62.505   4.1399 2.728935 5.239074 
1 1 1   22    6    6 o   14.364   4.1080   1.0014   1.8214   0.8454   2.7342   1.1259   2.4421   14.472   5.9262   14.255   5.6907 0.2168541 8.216058 
1 1 1   22    6    7 o   92.736   2.6182   88.637   4.7275   79.399   7.3580   95.131   6.1695   88.394   4.1621   97.079   3.1776 -8.684967 5.236366 
1 1 1   22    6    8 o   65.584   2.8338   43.764   3.7083   41.819   5.3506   45.562   5.1440   64.137   4.1712   67.030   3.8371 -2.892838 5.667665 
1 1 1   22    6    9 o   19.027   4.8784   3.1977   2.2922   3.2750   4.0060   3.1601   2.7950   19.856   7.4531   18.198   6.2964 1.658070 9.756729 
1 1 1   22    6   10 o   20.304   4.0897   4.3921   1.7479   3.8947   2.5418   4.8383   2.4074   19.343   5.9734   21.266   5.5874 -1.923584 8.179312 
1 1 1   22    6   11 o  105.201   2.2986  111.938   4.8339  107.057   6.7754  117.000   6.8986  102.849   3.2938  107.552   3.2071 -4.703384 4.597264 
1 1 1   22    6   12 o   52.078   2.4885   27.528   2.5902   26.319   3.6554   28.748   3.6709   50.913   3.5898   53.242   3.4474 -2.328758 4.977066 
1 1 1   22    6   13 o   29.321   3.5045   9.0248   1.9989   9.7920   2.7821   8.2062   2.8739   30.910   4.5002   27.732   5.3734 3.178509 7.008963 
1 1 1   22    6   14 o   56.251   2.7523   31.858   3.0036   30.706   3.7814   33.828   4.9442   55.005   3.4373   57.497   4.2995 -2.492214 5.504642 
1 1 1   22    6   15 o   64.703   2.9418   42.586   3.7955   38.862   5.1516   47.007   5.6133   61.620   4.1801   67.785   4.1405 -6.165131 5.883631 
1 1 1   22    6   16 o   49.264   5.0796   24.336   3.7403   23.233   4.1097   29.655   9.0275   47.577   4.3189   50.950   9.1955 -3.372971 10.15929 
1 1 1   22    6   17 o   28.653   3.9797   9.1855   2.1845   6.2445   3.2974   11.486   2.9162   23.865   6.6590   33.442   4.3602 -9.576527 7.959442 
1 1 1   22    6   18 o   26.729   4.9450   6.7038   2.4590   5.0226   2.8560   11.522   4.8352   21.507   6.2619   31.952   7.6553 -10.44462 9.890091 
1 1 1   22    6   19 o   44.638   3.4926   20.676   2.7625   20.599   3.2343   20.883   5.3121   44.898   3.6018   44.378   5.9851 0.5206490 6.985291 
1 1 1   22    6   20 o   51.533   2.8691   27.287   2.8710   27.248   3.6503   27.351   4.6491   51.654   3.5334   51.412   4.5214 0.2414856 5.738266 
1 1 1   22    6   21 o   15.153   4.1258   1.7915   1.7675   2.4633   2.1532   0.4037   3.0947   15.893   5.5237   14.412   6.1299 1.481030 8.251510 
1 1 1   22    6   22 o   47.899   3.4662   24.091   3.3185   23.283   4.7076   24.889   4.6787   47.053   5.0025   48.744   4.7992 -1.691349 6.932326 
1 1 1   22    6   23 o   32.413   4.1904   11.463   2.3594   11.435   2.7695   11.539   4.5055   33.182   4.1732   31.644   7.2680 1.538052 8.380884 
1 1 1   22    6   24 o   43.710   3.3304   19.474   2.7662   18.224   3.3747   22.033   4.8294   41.922   4.0250   45.498   5.3072 -3.576885 6.660835 
1 1 1   22    6   25 o   50.037   3.0308   24.911   2.9291   21.708   3.6170   31.014   4.9928   45.742   3.9536   54.332   4.5947 -8.589478 6.061573 
1 1 1   22    6   26 o   8.9444   3.0471  -2.8652   1.5229  -2.8347   1.9042  -2.9194   2.5368   8.0649   3.8966   9.8240   4.6858 -1.759111 6.094297 
1 1 1   22    6   27 o   17.723   4.4668   2.7646   2.0169   1.3671   2.5787   4.9663   3.2368   14.463   5.8176   20.982   6.7796 -6.518682 8.933555 
1 1 1   22    6   28 o   25.391   4.5741   7.5928   2.3595   8.9025   3.2186   6.0710   3.4693   28.004   5.9283   22.779   6.9674 5.225285 9.148190 
1 1 1   22    6   29 o   18.475   4.7177   3.5315   2.2218   2.9666   2.9321   4.2933   3.4050   17.261   6.3966   19.689   6.9362 -2.428246 9.435450 
1 1 1   22    6   30 o   27.694   4.8628   9.2935   2.6947   10.282   3.6813   8.1528   3.9551   29.614   6.3971   25.775   7.3257 3.839367 9.725684 
1 1 1   22    6   31 o   17.161   5.5915  -0.4058   3.6076  -0.1745   3.9966  -1.4232   8.3833   14.951   6.6421   19.371   8.9967 -4.419819 11.18295 
1 1 1   22    6   32 o   22.645   5.2707   5.6863   2.8028   9.4374   4.5508   3.3939   3.5576   27.100   7.9090   18.190   6.9691 8.910303 10.54134 
1 1 1   22    6   33 o   15.176   4.5043   1.2481   2.3454   0.0311   3.2571   2.5588   3.3802   13.657   6.0405   16.696   6.6834 -3.039220 9.008636 
1 1 1   22    6   34 o   33.375   4.1952   12.944   2.7364   11.746   3.7485   14.311   4.0037   31.362   6.1968   35.389   5.6568 -4.027168 8.390438 
1 1 1   22    6   35 o   12.528   3.9979  -0.5372   2.1339   0.1364   2.8231  -1.4352   3.2593   12.834   5.6569   12.223   5.6509 0.6116800 7.995840 
1 1 1   22    6   36 o   26.158   4.8067   7.9576   2.5226   5.2811   3.1105   13.101   4.3118   20.372   6.6490   31.944   6.9432 -11.57174 9.613360 
1 1 1   22    6   37 o   16.853   4.8958   2.5353   2.6364   4.3695   4.0891   1.2304   3.4490   18.898   7.4201   14.808   6.3890 4.089773 9.791680 
1 1 1   22    7    0 o   46.573   2.6000   22.221   3.3830   22.221   3.3830   22.221   3.3830   46.573   3.6769   46.573   3.6769 -0.000000 0.000000 
1 1 1   22    7    1 o   49.805   2.5718   25.145   2.5544   25.802   3.5106   24.405   3.7238   50.524   3.4742   49.087   3.7931 1.437450 5.143661 
1 1 1   22    7    2 o   33.856   3.5534   11.464   2.3762   10.120   3.0790   13.444   3.7365   31.475   4.8911   36.236   5.1558 -4.760685 7.106712 
1 1 1   22    7    3 o   50.486   2.8686   26.252   2.7722   27.303   3.4934   24.463   4.5559   51.988   3.3598   48.984   4.6504 3.004459 5.737117 
1 1 1   22    7    4 o   17.850   4.4398   2.2929   1.7927   1.4305   2.0784   4.7995   3.5432   13.999   5.3374   21.700   7.0964 -7.701525 8.879594 
1 1 1   22    7    5 o   33.662   3.1912   11.166   2.0834   10.102   2.5965   13.088   3.4911   31.538   4.1164   35.787   4.8776 -4.248114 6.382478 
1 1 1   22    7    6 o   60.984   2.6390   37.415   3.1620   36.331   4.0789   39.049   5.0053   59.951   3.4019   62.017   4.0355 -2.066277 5.278045 
1 1 1   22    7    7 o   20.110   4.3781   3.9011   2.1047   1.4025   2.9529   6.4816   3.0009   15.672   6.2572   24.548   6.1253 -8.875708 8.756225 
1 1 1   22    7    8 o   24.723   4.4875   6.5927   2.2331   6.8911   3.1549   6.2930   3.1614   25.279   6.2641   24.167   6.4274 1.111227 8.974993 
1 1 1   22    7    9 o   45.211   3.5643   20.143   2.9309   23.010   5.5751   19.049   3.4454   47.129   5.9147   43.294   3.9791 3.835430 7.128621 
1 1 1   22    7   10 o   38.953   4.6282   16.853   2.8688   14.817   5.9825   17.460   3.2692   36.472   8.3737   41.434   3.9451 -4.961983 9.256469 
1 1 1   22    7   11 o   26.575   4.1348   7.6954   2.1179   7.0034   3.2713   8.1948   2.7789   25.373   6.4344   27.777   5.1947 -2.403364 8.269596 
1 1 1   22    7   12 o   16.117   4.0552   2.3670   1.6518   1.9862   2.3549   2.7358   2.3175   15.443   5.7307   16.791   5.7392 -1.347588 8.110447 
1 1 1   22    7   13 o   15.924   3.9386   2.3599   1.5620   2.8964   2.1666   1.7792   2.2539   16.950   5.5493   14.897   5.5907 2.053879 7.877203 
1 1 1   22    7   14 o   75.682   2.9189   58.810   4.3955   62.229   6.0428   54.969   6.4055   78.129   3.8672   73.236   4.3732 4.892982 5.837810 
1 1 1   22    7   15 o   82.169   2.8623   68.705   4.6764   65.962   6.2361   72.229   7.0689   80.379   3.8792   83.959   4.2098 -3.579132 5.724504 
1 1 1   22    7   16 o   35.674   3.3185   12.923   2.3473   15.494   3.5609   10.946   3.1216   38.788   4.5902   32.559   4.7937 6.228558 6.636982 
1 1 1   22    7   17 f   55.382   3.6172   32.433   3.8195   34.066   4.8129   29.656   6.2772   57.640   4.1750   53.124   5.9080 4.515221 7.234342 
1 1 1   22    7   18 o   19.240   4.6682   1.3197   2.1666  -0.8711   2.4911   8.1251   4.3904   11.654   5.2080   26.827   7.7489 -15.17242 9.336432 
1 1 1   22    7   19 o   40.725   3.6518   16.848   2.5565   16.389   2.9294   18.316   5.2362   40.032   3.6589   41.418   6.3211 -1.386089 7.303634 
1 1 1   22    7   20 o   35.900   3.2385   13.478   2.2974   14.376   3.0930   12.373   3.4312   37.363   4.1392   34.438   4.9818 2.924797 6.476992 
1 1 1   22    7   21 o   34.167   4.0347   13.498   2.5164   17.715   3.3742   8.2111   3.7775   41.425   4.0726   26.909   6.9662 14.51553 8.069305 
1 1 1   22    7   22 o   42.532   3.3098   18.996   2.7907   18.350   4.1868   19.511   3.7435   41.740   5.0154   43.324   4.3204 -1.583710 6.619644 
1 1 1   22    7   23 o   67.809   2.6507   47.598   3.5728   49.155   4.8459   45.744   5.2884   69.160   3.5034   66.459   3.9787 2.701576 5.301304 
1 1 1   22    7   24 o   53.123   3.1552   29.582   3.2278   29.810   4.0682   29.194   5.3030   53.725   3.7862   52.522   5.0484 1.202866 6.310442 
1 1 1   22    7   25 o   29.059   4.1884   9.8306   2.3632   12.591   3.1710   6.3824   3.5440   34.585   4.5844   23.533   7.0110 11.05280 8.376802 
1 1 1   22    7   26 o   25.741   4.8683   7.7268   2.5833   9.1028   3.6682   6.3730   3.6385   28.080   6.6299   23.402   7.1307 4.677486 9.736677 
1 1 1   22    7   27 f   18.400   4.7294   3.4339   2.2543   3.4326   3.1985   3.4351   3.1778   18.407   6.6985   18.393   6.6784 0.1380157E-01 9.458873 
1 1 1   22    7   28 o   23.681   4.5971   6.2135   2.2817   4.2589   2.9749   9.0058   3.5557   19.534   6.5025   27.827   6.5000 -8.292765 9.194126 
1 1 1   22    7   29 o   34.357   4.0660   13.290   2.6781   13.773   3.5308   12.636   4.1094   35.719   4.9425   32.994   6.4576 2.724850 8.132005 
1 1 1   22    7   30 o   59.961   6.1175   47.088   5.2797   48.913   5.9292   40.100   11.603   67.709   4.3784   52.213   11.425 15.49532 12.23493 
1 1 1   22    7   31 o   28.397   6.0409   11.979   4.5540   16.130   5.2844   0.0002   8.9770   36.276   7.5349   20.518   9.4443 15.75806 12.08175 
1 1 1   22    7   32 o   26.721   4.6474   8.7547   2.5524   11.554   3.5780   5.8542   3.6422   31.579   5.8845   21.862   7.1949 9.716955 9.294793 
1 1 1   22    7   33 o   20.059   5.0341   4.6286   2.5799   2.9327   3.4512   6.7766   3.8841   17.195   6.7961   22.923   7.4286 -5.728334 10.06827 
1 1 1   22    7   34 o   35.929   4.3029   15.227   2.9416   11.064   4.0912   19.681   4.2324   29.773   6.9839   42.084   5.0284 -12.31178 8.605777 
1 1 1   22    7   35 o   22.662   5.1186   6.6361   2.5952   5.5713   3.3800   8.1654   4.0505   20.797   6.9311   24.526   7.5338 -3.729540 10.23710 
1 1 1   22    7   36 o   24.602   5.0621   7.6573   2.6322   5.8238   3.3829   10.470   4.1904   21.190   6.9341   28.014   7.3768 -6.823914 10.12411 
1 1 1   22    7   37 o   34.569   4.5336   14.468   2.9507   12.647   3.7259   17.530   4.8322   32.098   6.0260   37.040   6.7749 -4.942177 9.067104 
1 1 1   22    8    0 o  104.909   2.2990  110.906   6.8073  110.906   6.8073  110.906   6.8073  104.909   3.2513  104.909   3.2513 -0.000000 0.000000 
1 1 1   22    8    1 o   78.334   2.3123   61.935   3.6185   57.974   5.0583   66.086   5.1785   75.755   3.3386   80.914   3.2000 -5.159538 4.624524 
1 1 1   22    8    2 o   70.681   2.6047   50.441   3.6040   49.898   4.6332   51.273   5.7347   70.288   3.2959   71.074   4.0343 -0.7868423 5.209477 
1 1 1   22    8    3 o  105.418   2.6124  111.820   5.3495  109.581   6.7704  115.540   8.7277  104.172   3.2496  106.665   4.0912 -2.493080 5.224741 
1 1 1   22    8    4 o   48.294   2.5777   23.542   2.4846   22.554   3.3844   24.696   3.6593   47.208   3.5846   49.379   3.7053 -2.170395 5.155418 
1 1 1   22    8    5 o   53.303   2.4982   28.704   2.6544   28.225   3.5972   29.277   3.9331   52.838   3.4040   53.768   3.6575 -0.9300041 4.996488 
1 1 1   22    8    6 o   32.313   3.5737   11.101   2.1601   11.922   2.7690   9.8248   3.4526   34.258   4.0414   30.367   5.8952 3.891363 7.147434 
1 1 1   22    8    7 o   77.312   2.5020   59.450   3.7874   55.630   4.8201   65.614   6.1231   74.198   3.2481   80.427   3.8066 -6.228271 5.004066 
1 1 1   22    8    8 o  117.374   3.5043  139.707   7.7085  136.843   9.3512  145.780   13.617  116.010   4.0304  118.738   5.7339 -2.728470 7.008623 
1 1 1   22    8    9 o   59.821   2.8494   36.354   3.4051   38.841   4.9258   34.078   4.7124   61.788   3.9861   57.853   4.0727 3.934353 5.698753 
1 1 1   22    8   10 o   24.205   4.1347   6.0934   1.9475   7.6252   3.1391   5.1348   2.4832   26.560   6.0436   21.849   5.6442 4.710829 8.269343 
1 1 1   22    8   11 o   21.959   4.3166   5.1606   1.9359   5.3298   3.0702   5.0489   2.4943   22.266   6.4957   21.653   5.6865 0.6126175 8.633121 
1 1 1   22    8   12 o   13.693   3.8631   1.0457   1.6068   0.5232   2.3802   1.4832   2.1780   13.163   5.4746   14.222   5.4518 -1.059450 7.726172 
1 1 1   22    8   13 o   18.084   4.6478   2.9139   2.1816   3.4978   3.1671   2.3867   3.0094   19.060   6.6920   17.108   6.4517 1.951729 9.295603 
1 1 1   22    8   14 o   58.585   3.1055   35.363   3.6189   36.915   4.9411   33.566   5.3152   60.070   4.1128   57.100   4.6543 2.969887 6.211083 
1 1 1   22    8   15 o   50.490   2.8800   26.244   2.8773   24.891   4.3289   27.315   3.8511   49.221   4.3973   51.759   3.7202 -2.537308 5.759911 
1 1 1   22    8   16 o   44.919   2.9783   20.861   2.6417   19.382   3.9775   22.028   3.5337   43.381   4.5844   46.458   3.8032 -3.077423 5.956584 
1 1 1   22    8   17 o   45.253   5.2735   22.710   4.5901   24.619   6.2002   20.395   6.8280   48.106   6.4443   42.400   8.3492 5.706276 10.54696 
1 1 1   22    8   18 o   29.276   5.1637   9.8900   2.5871   10.271   2.8615   8.1838   6.0543   31.507   4.5410   27.045   9.2755 4.461861 10.32747 
1 1 1   22    8   19 o   67.239   2.8759   44.666   3.6562   41.223   4.4234   52.091   6.4960   63.555   3.4800   70.923   4.5796 -7.368027 5.751785 
1 1 1   22    8   20 o   54.427   2.6169   30.376   2.8134   30.433   3.7041   30.298   4.3252   54.594   3.3924   54.261   3.9856 0.3330917 5.233833 
1 1 1   22    8   21 o   17.441   4.4727   2.6211   2.0810   1.1491   2.8407   4.3256   3.0570   14.802   6.0475   20.080   6.5916 -5.278160 8.945405 
1 1 1   22    8   22 o   62.655   3.0791   41.467   3.7774   37.287   5.7744   44.594   4.9942   59.557   4.8478   65.753   3.7977 -6.196152 6.158220 
1 1 1   22    8   23 o   67.868   2.8719   47.766   3.8970   48.968   5.5965   46.634   5.4296   68.689   4.0738   67.047   4.0490 1.641953 5.743752 
1 1 1   22    8   24 f   30.495   4.2603   10.363   2.5358   11.800   3.4966   8.7674   3.6830   33.300   5.2502   27.690   6.7109 5.610163 8.520616 
1 1 1   22    8   25 o   17.570   3.9603   1.3409   2.0303  -2.8775   2.6726   7.0979   3.1222   10.214   4.8463   24.927   6.2650 -14.71275 7.920622 
1 1 1   22    8   26 o   55.009   3.3133   32.054   3.6405   33.721   5.1378   30.374   5.1592   56.536   4.5438   53.481   4.8234 3.055763 6.626565 
1 1 1   22    8   27 o   50.716   3.1633   27.222   3.1396   27.444   4.0612   26.893   4.9495   51.266   3.9609   50.166   4.9331 1.099525 6.326522 
1 1 1   22    8   28 o   24.061   4.5324   7.2149   2.4593   10.025   3.1552   2.8649   3.9256   29.947   5.4711   18.174   7.2275 11.77362 9.064777 
1 1 1   22    8   29 o   18.609   4.8737   3.2335   2.5842   5.6844   3.6070   0.6491   3.7040   21.905   7.1601   15.313   6.6140 6.591918 9.747396 
1 1 1   22    8   30 o   20.976   6.3742   0.7343   3.8764  -1.6825   4.3035   11.130   8.9254   14.285   6.5602   27.666   10.931 -13.38037 12.74835 
1 1 1   22    8   31 o   35.630   6.9258   18.794   5.0582   20.102   5.9375   15.332   9.6584   40.466   7.6160   30.794   11.570 9.671284 13.85163 
1 1 1   22    8   32 f   21.531   5.0964   5.6900   2.5693   5.7438   3.9043   5.6489   3.4123   21.574   7.4439   21.488   6.9628 0.8586693E-01 10.19276 
1 1 1   22    8   33 o   10.248   3.5091  -3.9344   2.1338  -3.1557   3.3457  -4.4683   2.7703   11.267   5.3758   9.2294   4.5117 2.037437 7.018137 
1 1 1   22    8   34 o   23.451   5.0948   6.9039   2.6387   8.5861   3.9404   5.5363   3.5529   25.830   7.3028   21.072   7.1061 4.757872 10.18959 
1 1 1   22    8   35 o   13.428   4.1734   0.3504   2.1713   0.8522   3.1155  -0.1235   3.0277   14.001   6.0570   12.854   5.7431 1.147080 8.346872 
1 1 1   22    8   36 o   16.004   4.6826   2.2113   2.4504   2.4483   3.4094   1.9581   3.5242   16.234   6.6276   15.773   6.6168 0.4606819 9.365243 
1 1 1   22    8   37 o   11.337   3.8856  -3.3650   2.4585  -5.0307   4.6772  -2.7291   2.8899   12.301   5.9819   10.374   4.9607 1.927331 7.771212 
1 1 1   22    9    0 o   30.249   3.2593   9.6722   2.6506   9.6722   2.6506   9.6722   2.6506   30.249   4.6093   30.249   4.6093 -0.000000 0.000000 
1 1 1   22    9    1 o   18.557   3.9985   3.5870   1.6598   4.4630   2.2338   2.5072   2.4800   20.475   5.3834   16.640   5.9137 3.834267 7.997069 
1 1 1   22    9    2 o   80.869   2.6009   66.661   4.0892   68.137   5.2385   64.359   6.5423   82.150   3.1884   79.589   4.1101 2.561073 5.201803 
1 1 1   22    9    3 o   52.949   2.9172   28.949   2.9496   30.159   3.7082   26.865   4.8668   54.617   3.3948   51.282   4.7451 3.334187 5.834448 
1 1 1   22    9    4 o   71.867   2.3241   52.148   3.3391   50.238   4.6533   54.176   4.7944   70.508   3.2998   73.226   3.2737 -2.717438 4.648227 
1 1 1   22    9    5 f   14.517   3.9831   1.4311   1.6382   1.3844   2.1453   1.4964   2.5372   14.033   5.4024   15.002   5.8544 -0.9684134 7.966219 
1 1 1   22    9    6 o   62.381   2.3701   38.994   2.9429   34.670   3.9579   44.340   4.4010   58.543   3.3803   66.219   3.3230 -7.675629 4.740134 
1 1 1   22    9    7 o   60.435   2.9612   37.390   3.2876   37.695   3.9487   36.700   5.9353   61.061   3.2334   59.809   4.9618 1.251247 5.922416 
1 1 1   22    9    8 o   69.868   2.8966   50.104   4.0151   54.821   5.5344   44.863   5.8339   73.465   3.7667   66.271   4.4015 7.193871 5.793226 
1 1 1   22    9    9 o   62.866   2.9132   40.362   3.6471   40.963   4.9568   39.653   5.3854   63.438   3.9068   62.293   4.3226 1.145439 5.826483 
1 1 1   22    9   10 o   28.535   3.4920   8.2136   1.8938   5.4040   2.4620   12.285   2.9638   22.402   5.5230   34.668   4.2746 -12.26645 6.983913 
1 1 1   22    9   11 o   36.244   3.3605   13.539   2.4258   13.983   3.3193   13.029   3.5539   36.937   4.4931   35.551   4.9982 1.385750 6.720911 
1 1 1   22    9   12 o   81.964   3.4325   69.715   5.3569   71.016   6.6731   67.357   8.9835   83.430   3.9992   80.499   5.5799 2.931030 6.865080 
1 1 1   22    9   13 o   25.361   4.8557   7.0631   2.6254   4.5233   3.7398   9.5311   3.6866   21.179   7.2875   29.543   6.4188 -8.364504 9.711314 
1 1 1   22    9   14 o   18.167   5.0132   2.4289   2.5180   2.5819   4.3635   2.3525   3.0831   19.219   7.6273   17.114   6.5078 2.105669 10.02632 
1 1 1   22    9   15 f   17.784   4.7943   2.5185   2.1200   2.5319   4.3295   2.5143   2.4314   19.112   7.5935   16.457   5.8548 2.654991 9.588548 
1 1 1   22    9   16 o   51.903   3.5538   28.278   3.4034   27.027   6.0367   28.861   4.1207   50.673   5.9566   53.134   3.8777 -2.460999 7.107527 
1 1 1   22    9   17 o   52.773   2.9220   29.176   3.0140   22.928   4.3552   34.918   4.1755   47.064   4.6269   58.483   3.5698 -11.41881 5.843984 
1 1 1   22    9   18 o   74.155   3.1329   57.246   4.5881   60.106   6.1293   53.600   6.9195   76.495   4.0063   71.815   4.8176 4.680771 6.265759 
1 1 1   22    9   19 o   40.146   3.1278   17.015   2.4517   19.081   3.2791   14.397   3.6919   43.141   3.8004   37.151   4.9687 5.989727 6.255527 
1 1 1   22    9   20 o   35.133   3.4087   12.905   2.3782   11.030   3.3092   14.907   3.4202   32.400   5.1069   37.866   4.5161 -5.466488 6.817303 
1 1 1   22    9   21 o   15.632   4.4425   1.3664   2.2194  -0.6730   3.4778   2.7676   2.8827   14.009   6.2131   17.255   6.3514 -3.246400 8.884919 
1 1 1   22    9   22 o   46.267   3.0369   22.670   2.7566   25.945   3.7639   18.882   4.0484   50.150   3.7527   42.383   4.7759 7.766697 6.073870 
1 1 1   22    9   23 o   39.493   3.8003   16.856   2.9321   15.263   4.5125   18.020   3.8575   37.550   6.0086   41.437   4.6547 -3.886585 7.600615 
1 1 1   22    9   24 f   20.450   4.7946   4.5512   2.3357   3.2758   3.3691   5.7315   3.2411   18.446   6.8526   22.454   6.7077 -4.007788 9.589158 
1 1 1   22    9   25 o   42.541   3.4934   18.897   2.9188   21.299   4.6812   17.369   3.7333   44.537   5.2554   40.544   4.6040 3.992870 6.986872 
1 1 1   22    9   26 o   32.046   3.6841   11.014   2.3605   10.670   3.2968   11.376   3.3813   31.525   5.2289   32.567   5.1913 -1.042084 7.368237 
1 1 1   22    9   27 f   29.270   4.4645   9.6842   2.4982   8.9618   3.2184   10.779   3.9625   28.107   5.9119   30.432   6.6916 -2.324970 8.929088 
1 1 1   22    9   28 f   33.087   4.5558   12.634   2.9023   13.490   4.2367   11.877   3.9839   34.168   6.4357   32.005   6.4501 2.162819 9.111656 
1 1 1   22    9   29 o   12.019   3.8869  -1.4131   2.0909  -0.6365   3.0875  -2.0710   2.8417   12.915   5.7840   11.124   5.1939 1.790828 7.773765 
1 1 1   22    9   30 o   34.616   6.8836   16.019   4.5912   15.229   5.3306   18.289   9.0359   34.985   7.8172   34.247   11.333 0.7382622 13.76717 
1 1 1   22    9   31 o   15.959   4.7058   1.3025   2.4942   3.1043   3.8585   0.0092   3.2691   18.098   7.1755   13.821   6.0901 4.277366 9.411520 
1 1 1   22    9   32 o   16.871   4.6719   2.4920   2.4382   0.2087   3.6390   4.3521   3.2845   14.484   6.3982   19.258   6.8096 -4.774556 9.343866 
1 1 1   22    9   33 o   17.860   4.4346   2.9977   2.1315   0.5677   2.8284   6.1914   3.2425   13.426   5.7891   22.293   6.7193 -8.867164 8.869239 
1 1 1   22    9   34 o   19.115   4.8728   4.3481   2.3889   3.7462   3.2808   5.0273   3.4852   18.115   6.7556   20.114   7.0241 -1.998875 9.745569 
1 1 1   22    9   35 o   21.834   4.6406   5.7375   2.4402   9.7084   3.5968   2.3508   3.3216   27.664   6.5865   16.004   6.5391 11.65910 9.281244 
1 1 1   22    9   36 o   30.800   4.7379   11.736   2.7509   10.843   3.4387   13.322   4.5847   29.871   5.9670   31.729   7.3611 -1.857286 9.475797 
1 1 1   22   10    0 o   48.435   2.5597   23.998   3.4677   23.998   3.4677   23.998   3.4677   48.435   3.6200   48.435   3.6200 -0.000000 0.000000 
1 1 1   22   10    1 o   62.592   2.4284   39.558   3.0339   36.202   4.2008   43.218   4.3864   59.805   3.5121   65.379   3.3546 -5.573738 4.856738 
1 1 1   22   10    2 o   62.381   2.7413   39.031   3.3225   37.614   4.1920   41.427   5.4488   60.974   3.4376   63.789   4.2710 -2.815544 5.482550 
1 1 1   22   10    3 o   78.406   2.6006   62.086   3.9601   61.380   5.0206   63.248   6.4423   77.940   3.2208   78.871   4.0841 -0.9306793 5.201281 
1 1 1   22   10    4 o   28.212   3.4682   8.2962   1.9074   8.5385   2.6094   8.0182   2.7950   28.921   4.5113   27.504   5.2691 1.417171 6.936456 
1 1 1   22   10    5 o   14.569   3.9045   1.4978   1.6330   2.5128   2.1472   0.1054   2.5150   16.179   5.5244   12.959   5.5193 3.220210 7.809062 
1 1 1   22   10    6 o   23.414   3.9813   5.5597   1.8125   4.3424   2.2846   7.6276   2.9776   20.173   5.5089   26.655   5.7493 -6.481817 7.962573 
1 1 1   22   10    7 o   42.324   3.3451   18.389   2.8103   18.531   3.7624   18.211   4.2269   42.575   4.4185   42.072   5.0234 0.5030251 6.690129 
1 1 1   22   10    8 o   16.650   3.7742   2.3253   1.6948  -0.7072   2.5001   4.9036   2.3053   11.933   5.2833   21.368   5.3911 -9.434422 7.548360 
1 1 1   22   10    9 o   19.076   4.1955   3.8008   1.7701   3.6210   2.5063   3.9798   2.5004   18.716   5.9576   19.435   5.9090 -0.7197285 8.391021 
1 1 1   22   10   10 o   37.208   3.0204   14.411   2.1981   15.784   2.9175   12.610   3.3429   39.396   3.7028   35.020   4.7729 4.375938 6.040746 
1 1 1   22   10   11 o   71.234   3.2845   53.615   4.0616   55.293   4.7437   49.007   7.8618   73.878   3.2105   68.591   5.7310 5.287025 6.568960 
1 1 1   22   10   12 o   78.649   3.1204   61.670   4.3982   59.495   5.1410   67.607   8.4949   76.558   3.3576   80.741   5.2606 -4.183479 6.240753 
1 1 1   22   10   13 f   31.089   4.6096   10.544   2.7296   10.458   3.5213   10.673   4.3208   31.147   5.8679   31.031   7.1108 0.1157341 9.219292 
1 1 1   22   10   14 o   24.757   4.9178   7.5606   2.6002   2.2099   5.4143   9.1647   2.9645   20.211   8.3183   29.303   5.2482 -9.092587 9.835507 
1 1 1   22   10   15 o   20.229   4.6782   4.2087   2.5183  -1.0467   4.4637   6.6624   3.0500   15.795   7.0178   24.664   6.1881 -8.869473 9.356344 
1 1 1   22   10   16 o   18.012   4.7813   2.7033   2.2664   3.4015   3.7365   2.2969   2.8507   19.397   7.2144   16.627   6.2767 2.770187 9.562689 
1 1 1   22   10   17 o   70.912   3.0800   50.959   4.2810   47.447   5.4583   56.571   6.9005   67.961   4.0158   73.863   4.6711 -5.902267 6.160057 
1 1 1   22   10   18 o   54.824   3.3906   30.546   3.6746   25.487   4.8208   37.562   5.6770   49.493   4.8701   60.155   4.7186 -10.66240 6.781111 
1 1 1   22   10   19 f   52.081   3.5216   27.869   3.6254   25.201   4.7094   31.751   5.6803   49.162   4.7897   54.999   5.1640 -5.837318 7.043267 
1 1 1   22   10   20 o   46.575   3.2601   22.844   2.9647   21.554   4.6442   23.732   3.8516   45.221   5.1350   47.929   4.0180 -2.707836 6.520156 
1 1 1   22   10   21 o   47.188   3.3139   22.876   3.0684   25.705   4.9359   21.094   3.9172   49.370   4.9989   45.006   4.3518 4.363815 6.627778 
1 1 1   22   10   22 o   47.757   3.1756   24.393   2.9427   26.874   3.8667   20.979   4.5361   51.011   3.7900   44.504   5.0963 6.507118 6.351137 
1 1 1   22   10   23 o   60.786   4.0083   42.698   4.2495   32.373   7.6145   47.368   5.1212   53.862   7.0686   67.710   3.7817 -13.84844 8.016635 
1 1 1   22   10   24 o   26.656   4.6006   8.4820   2.7009   3.7267   4.0883   12.165   3.5978   19.661   7.4888   33.650   5.3459 -13.98903 9.201168 
1 1 1   22   10   25 o   37.314   3.3900   14.741   2.5269   13.992   3.4746   15.581   3.6815   36.316   4.7839   38.313   4.8045 -1.996941 6.780024 
1 1 1   22   10   26 o   17.473   4.4263   3.0849   1.9964   3.8687   2.6774   2.1032   2.9963   18.788   6.1687   16.158   6.3494 2.630163 8.852545 
1 1 1   22   10   27 o   30.482   4.3638   10.286   2.5052   9.1240   3.1536   12.274   4.1242   28.413   5.7506   32.551   6.5653 -4.137709 8.727689 
1 1 1   22   10   28 o   14.925   4.4813   0.9078   2.3159   0.4735   3.5876   1.2181   3.0324   14.966   6.4875   14.883   6.1840 0.8381844E-01 8.962614 
1 1 1   22   10   29 o   26.775   6.4188   8.7608   3.4739   8.3869   3.8060   10.628   8.5036   26.244   7.0854   27.305   10.705 -1.060555 12.83758 
1 1 1   22   10   30 o   20.251   6.3563   1.4206   3.6727   0.3991   3.9671   7.5465   9.7150   15.411   6.7510   25.090   10.772 -9.679037 12.71260 
1 1 1   22   10   31 o   18.294   4.9592   3.3659   2.6446   4.8476   3.5359   1.4846   3.9842   20.255   7.0748   16.333   6.9514 3.921045 9.918405 
1 1 1   22   10   32 o   24.688   4.7654   7.6299   2.6123   11.090   3.6926   4.1629   3.6963   30.346   6.2951   19.031   7.1560 11.31520 9.530842 
1 1 1   22   10   33 o   14.515   4.2967   1.1896   2.1253   2.0852   2.8724   0.1063   3.1591   15.479   6.1741   13.552   5.9772 1.927505 8.593349 
1 1 1   22   10   34 o   15.077   4.4185   1.5084   2.2611   3.0607   3.1718  -0.0957   3.2242   16.888   6.5550   13.266   5.9267 3.622828 8.837060 
1 1 1   22   10   35 o   19.402   4.7579   4.6122   2.3856   6.5141   3.3017   2.5346   3.4508   22.434   6.7840   16.371   6.6729 6.063728 9.515846 
1 1 1   22   10   36 o   19.593   4.5403   3.4201   2.2457   0.3862   2.7704   9.2328   3.8347   12.875   5.6409   26.310   7.1160 -13.43418 9.080591 
1 1 1   22   11    0 o   83.103   2.3115   69.768   5.4150   69.768   5.4150   69.768   5.4150   83.103   3.2690   83.103   3.2690 -0.000000 0.000000 
1 1 1   22   11    1 o   16.420   3.9729   2.2708   1.6981   0.4576   2.3962   4.1000   2.4067   13.143   5.4812   19.698   5.7526 -6.555276 7.945817 
1 1 1   22   11    2 o   19.832   3.9513   4.3681   1.8511   6.4543   2.3212   0.7226   3.0683   24.692   4.8737   14.972   6.2207 9.720425 7.902550 
1 1 1   22   11    3 o   59.820   2.8157   35.781   3.2257   34.321   3.9849   38.556   5.4941   58.213   3.4226   61.427   4.4720 -3.213711 5.631467 
1 1 1   22   11    4 o   63.580   2.4033   41.067   3.0466   43.656   4.2455   38.319   4.3744   65.691   3.2314   61.469   3.5582 4.221779 4.806570 
1 1 1   22   11    5 o   68.232   2.3253   47.156   3.1683   43.924   4.4578   50.456   4.5040   65.843   3.3852   70.621   3.1889 -4.778313 4.650629 
1 1 1   22   11    6 o   24.714   3.9592   6.7172   1.9113   7.6086   2.4268   5.2610   3.1019   27.266   4.4503   22.162   6.5495 5.103390 7.918354 
1 1 1   22   11    7 o  112.240   2.5730  125.809   5.6950  140.910   9.0013  115.729   7.3541  117.668   3.8249  106.813   3.4425 10.85431 5.145916 
1 1 1   22   11    8 o   30.261   3.5063   9.6049   2.0272   7.0867   2.7906   12.419   2.9498   25.663   5.5924   34.859   4.2311 -9.196148 7.012589 
1 1 1   22   11    9 o   47.465   2.6106   22.942   2.4565   26.960   3.5335   19.183   3.4175   51.548   3.4274   43.382   3.9388 8.166264 5.221254 
1 1 1   22   11   10 o   35.578   3.2835   12.451   2.2834   9.7017   2.9181   16.793   3.6671   30.706   4.7517   40.450   4.5329 -9.744188 6.566987 
1 1 1   22   11   11 f   60.464   2.6977   36.546   3.1869   34.067   4.0375   40.642   5.1905   57.894   3.4870   63.034   4.1172 -5.140900 5.395416 
1 1 1   22   11   12 f   46.678   3.4037   22.446   3.1659   19.926   4.3725   25.222   4.5899   43.879   4.9825   49.478   4.6383 -5.599190 6.807326 
1 1 1   22   11   13 f   21.663   4.3356   5.7055   2.3112  -1.4984   4.6299   8.0966   2.6674   15.753   7.0682   27.573   5.0229 -11.82049 8.671164 
1 1 1   22   11   14 o   42.986   4.9996   21.991   3.6557   15.582   6.5132   24.938   4.4170   36.745   8.9362   49.227   4.4864 -12.48160 9.999202 
1 1 1   22   11   15 o   64.224   2.9486   42.222   3.7800   39.012   5.1805   45.877   5.5278   61.609   4.2044   66.839   4.1351 -5.230762 5.897125 
1 1 1   22   11   16 o   21.066   4.2859   4.4015   2.0473   1.9503   2.7220   7.5940   3.1065   15.846   6.0888   26.285   6.0335 -10.43905 8.571838 
1 1 1   22   11   17 o   77.556   3.3294   60.426   4.4577   58.526   5.1115   66.460   9.1099   75.775   3.3728   79.336   5.7414 -3.560883 6.658749 
1 1 1   22   11   18 o   13.894   4.6615  -2.8347   1.9848  -3.2694   2.1039   0.6819   5.9835   8.4290   4.0765   19.358   8.3844 -10.92923 9.322936 
1 1 1   22   11   19 o   28.226   6.7448   9.2608   4.4738   10.634   6.9670   8.2975   5.8361   29.657   9.9510   26.795   9.1076 2.862101 13.48962 
1 1 1   22   11   20 o   29.722   5.4649   10.222   3.0785   10.200   3.6463   10.277   5.7447   30.243   6.2412   29.200   8.9726 1.042831 10.92978 
1 1 1   22   11   21 o   20.211   4.8931   4.0358   2.5008   6.4075   3.6351   1.9047   3.4457   23.698   7.1088   16.724   6.7258 6.973516 9.786257 
1 1 1   22   11   22 o   34.553   4.2071   12.717   2.7982   16.782   4.3287   9.7983   3.6675   39.637   5.4605   29.470   6.4018 10.16703 8.414279 
1 1 1   22   11   23 f   21.351   5.0410   5.1205   2.6731   2.3913   4.3474   6.7796   3.3896   18.414   7.4952   24.287   6.7431 -5.873465 10.08203 
1 1 1   22   11   24 o   47.384   4.3891   21.434   3.4590   31.485   7.8621   19.022   3.8519   52.304   7.5158   42.463   4.5355 9.840618 8.778287 
1 1 1   22   11   25 o   28.618   4.6405   9.6240   2.5896   8.1285   3.9814   10.721   3.4093   26.206   7.3187   31.030   5.7072 -4.824425 9.280956 
1 1 1   22   11   26 o   34.460   4.3404   14.700   2.7375   7.6950   4.1704   20.003   3.6286   25.278   7.6206   43.642   4.1573 -18.36311 8.680775 
1 1 1   22   11   27 o   38.610   5.6263   16.606   3.8796   23.024   7.3738   14.150   4.5621   42.456   8.9625   34.764   6.8042 7.691910 11.25270 
1 1 1   22   11   28 o   25.122   5.7854   7.3547   2.8931   8.8970   6.5412   6.9797   3.2257   25.968   9.5666   24.276   6.5089 1.691607 11.57088 
1 1 1   22   11   29 o   24.058   6.0988   7.2306   3.7986   9.0224   5.3189   5.3653   5.4268   26.267   8.6946   21.850   8.5549 4.417398 12.19769 
1 1 1   22   11   30 o   28.815   5.4770   10.338   3.1859   11.581   4.9827   9.4781   4.1435   30.001   8.1103   27.629   7.3631 2.371904 10.95409 
1 1 1   22   11   31 o   12.997   4.1271  -0.7061   2.2604   0.4696   3.2165  -1.8533   3.1772   14.084   6.1243   11.910   5.5341 2.174088 8.254251 
1 1 1   22   11   32 o   33.859   4.4958   13.748   2.9753   12.456   4.2138   15.032   4.2015   31.656   6.8494   36.063   5.8253 -4.407087 8.991610 
1 1 1   22   11   33 o   19.528   4.9874   4.4685   2.4777   3.8747   3.2499   5.2925   3.8288   18.401   6.7466   20.655   7.3472 -2.253630 9.974887 
1 1 1   22   11   34 o   41.989   4.0437   20.879   3.3543   23.062   4.6246   18.456   4.8725   44.920   5.1476   39.058   6.2375 5.861774 8.087303 
1 1 1   22   11   35 f   28.387   4.9103   10.414   2.7761   9.1209   3.8712   11.783   3.9833   26.277   7.1690   30.497   6.7120 -4.219593 9.820650 
1 1 1   22   11   36 o   29.937   5.5761   13.226   3.5895   8.9621   5.2603   16.941   4.9103   23.993   8.6041   35.880   7.0951 -11.88677 11.15220 
1 1 1   22   12    0 o   49.632   2.8135   25.327   3.9000   25.327   3.9000   25.327   3.9000   49.632   3.9789   49.632   3.9789 -0.000000 0.000000 
1 1 1   22   12    1 o   37.140   3.3278   14.189   2.4110   14.333   3.0979   13.966   3.8394   37.488   4.1319   36.792   5.2177 0.6959610 6.655606 
1 1 1   22   12    2 o  105.849   2.6188  113.004   5.4281  109.830   6.9564  117.945   8.6794  104.119   3.3406  107.579   4.0340 -3.459373 5.237582 
1 1 1   22   12    3 o   78.874   2.6055   62.150   4.0016   58.794   5.0502   67.810   6.5596   76.181   3.3146   81.567   4.0210 -5.385452 5.211061 
1 1 1   22   12    4 o   48.037   2.5170   23.393   2.4164   22.490   3.3411   24.384   3.4989   47.068   3.5492   49.005   3.5699 -1.937061 5.034013 
1 1 1   22   12    5 o   43.073   2.6803   18.936   2.2934   16.345   3.2256   21.585   3.2614   40.035   4.0284   46.110   3.5365 -6.074341 5.360526 
1 1 1   22   12    6 o   20.899   4.6497   4.5291   2.1721   5.3675   3.2104   3.8213   2.9498   22.365   6.6749   19.433   6.4749 2.931131 9.299452 
1 1 1   22   12    7 o   46.518   2.6876   22.042   2.4980   22.461   3.4790   21.596   3.5891   46.996   3.7014   46.040   3.8978 0.9560852 5.375224 
1 1 1   22   12    8 o  119.136   2.3738  143.924   5.6551  142.240   7.9134  145.680   8.0844  118.432   3.3409  119.840   3.3730 -1.407372 4.747510 
1 1 1   22   12    9 o   17.001   4.2612   2.6969   1.8424   3.4220   2.4129   1.6830   2.8533   18.223   5.8501   15.779   6.1974 2.443895 8.522399 
1 1 1   22   12   10 o   74.871   2.7968   58.638   3.9669   62.079   4.9704   52.600   6.5838   78.250   3.1760   71.492   4.6046 6.757813 5.593680 
1 1 1   22   12   11 o   15.555   4.0826  -0.2392   1.8183  -2.4508   2.1622   5.1026   3.3604   9.2610   4.3775   21.849   6.8926 -12.58808 8.165256 
1 1 1   22   12   12 o   45.858   3.6262   19.822   3.0217   26.819   5.9308   17.369   3.5117   50.569   5.8641   41.148   4.2672 9.421112 7.252309 
1 1 1   22   12   13 f   61.868   3.5561   38.973   3.9785   41.374   7.5051   38.035   4.6920   62.715   5.9835   61.022   3.8445 1.693092 7.112145 
1 1 1   22   12   14 o   69.662   3.6408   49.856   4.3927   51.955   8.8114   49.162   5.0674   69.932   6.2999   69.393   3.6512 0.5397491 7.281524 
1 1 1   22   12   15 o   37.223   2.9376   13.960   2.1621   12.287   2.8122   16.377   3.3811   34.575   4.0668   39.870   4.2402 -5.295155 5.875221 
1 1 1   22   12   16 o   24.723   4.9027   6.5468   2.3194   6.2722   2.7067   7.3057   4.4997   23.936   5.7230   25.510   7.9619 -1.573915 9.805367 
1 1 1   22   12   17 o   57.688   3.0772   34.077   3.3538   33.427   4.1035   35.383   5.8203   57.167   3.5890   58.208   4.9996 -1.040615 6.154426 
1 1 1   22   12   18 o   19.982   4.1834   4.2843   1.9478   6.4169   2.6638   1.8340   2.8553   24.154   5.6157   15.810   6.2023 8.343969 8.366874 
1 1 1   22   12   19 o   17.990   4.3752   2.8389   2.0886   0.4188   2.9177   5.3825   2.9912   14.007   5.9546   21.973   6.4119 -7.966332 8.750386 
1 1 1   22   12   20 o   54.863   4.8735   36.068   3.9265   38.036   4.4247   28.772   8.5181   60.783   3.6397   48.944   9.0419 11.83921 9.746964 
1 1 1   22   12   21 o   24.956   4.4212   6.8778   2.2093   5.4585   2.9396   8.7201   3.3491   22.040   6.3322   27.872   6.1719 -5.831539 8.842451 
1 1 1   22   12   22 o   22.149   4.8759   5.4047   2.3999   6.8027   3.6161   4.3043   3.2084   24.315   7.0353   19.983   6.7528 4.331959 9.751766 
1 1 1   22   12   23 f   14.888   4.4849  -0.0873   2.2883   2.6343   3.9037  -1.5120   2.8245   18.082   7.2022   11.693   5.3467 6.388869 8.969897 
1 1 1   22   12   24 o   19.789   4.5050   3.3005   2.3391   7.8514   3.5432  -0.2150   3.1142   26.003   6.7538   13.575   5.9638 12.42789 9.010041 
1 1 1   22   12   25 f   17.817   4.5242   3.1229   2.1690   4.6340   2.8756   1.1285   3.3035   20.269   6.3726   15.364   6.4236 4.905430 9.048345 
1 1 1   22   12   26 o   15.075   4.5021   0.9659   2.3186   1.0081   3.0869   0.9113   3.5121   14.777   6.1956   15.372   6.5339 -0.5947514 9.004292 
1 1 1   22   12   27 o   31.738   6.1013   13.985   4.1332   9.1080   7.2163   16.366   5.0422   26.299   9.9692   37.178   7.0371 -10.87898 12.20270 
1 1 1   22   12   28 o   20.707   5.4048   5.0098   2.9936   0.2557   6.5790   6.2512   3.3618   18.575   8.3758   22.839   6.8334 -4.263845 10.80970 
1 1 1   22   12   29 o   19.328   8.4500   0.0000   0.0000  ?   ?    1.9387   6.1899  ?   ?    19.328   8.4500      ?      ? 
1 1 1   22   12   30 o   21.293   7.1976   0.0000   0.0000  ?   ?    5.4834   3.6449  ?   ?    21.293   7.1976      ?      ? 
1 1 1   22   12   31 o   33.120   5.9456   12.941   3.9244   23.588   6.9574   7.9732   4.7527   41.923   8.5937   24.317   8.2189 17.60633 11.89124 
1 1 1   22   12   32 o   19.509   5.3227   4.3515   2.9734   3.2229   4.6469   5.1340   3.8692   18.538   7.6760   20.479   7.3758 -1.941301 10.64535 
1 1 1   22   12   33 o   18.929   5.5670   2.8688   3.1704   7.0800   5.9991   1.2369   3.7344   22.491   8.9377   15.368   6.6395 7.123343 11.13398 
1 1 1   22   12   34 o   25.099   6.0737   9.3716   3.6383   9.1169   6.1074   9.5117   4.5298   24.206   9.1727   25.991   7.9637 -1.784552 12.14733 
1 1 1   22   12   35 o   20.558   5.1581   5.7200   3.1162  -0.5609   5.8283   8.2342   3.6875   16.190   7.5125   24.926   7.0702 -8.735319 10.31623 
1 1 1   22   13    0 o   64.702   2.4178   42.509   4.3985   42.509   4.3985   42.509   4.3985   64.702   3.4193   64.702   3.4193 -0.000000 0.000000 
1 1 1   22   13    1 o   56.658   2.8232   33.335   3.1121   35.920   4.0638   29.669   4.8394   59.509   3.4144   53.806   4.4971 5.703175 5.646403 
1 1 1   22   13    2 o   24.957   3.9899   7.1439   2.0337   9.5967   2.6476   3.6142   3.1761   30.629   4.3220   19.285   6.7082 11.34379 7.979898 
1 1 1   22   13    3 o   54.318   2.4921   29.900   2.7041   28.853   3.7150   31.080   3.9435   53.318   3.4838   55.318   3.5644 -2.000057 4.984126 
1 1 1   22   13    4 o   20.084   4.2790   4.2737   1.8518   4.2292   2.7914   4.3087   2.4749   20.069   6.2725   20.099   5.8218 -0.3027153E-01 8.557902 
1 1 1   22   13    5 f   82.913   2.7396   70.145   4.4173   70.525   5.6374   69.541   7.1098   83.386   3.3803   82.439   4.3122 0.9469604 5.479159 
1 1 1   22   13    6 f   68.270   2.7129   46.980   3.6230   49.852   5.8307   45.174   4.6240   69.837   4.1745   66.704   3.4661 3.132675 5.425881 
1 1 1   22   13    7 o   60.676   2.4842   37.457   3.0083   34.682   4.2516   40.239   4.2572   58.387   3.6409   62.965   3.3806 -4.578152 4.968401 
1 1 1   22   13    8 o   49.365   3.7867   26.666   3.2193   28.257   3.7805   22.470   6.1409   52.698   3.5869   46.032   6.6702 6.666359 7.573498 
1 1 1   22   13    9 o   26.601   4.2366   8.0301   2.1813   9.2378   2.7204   5.8556   3.6503   29.964   4.5395   23.239   7.1547 6.724497 8.473290 
1 1 1   22   13   10 o   40.428   3.4437   16.737   2.6125   16.442   3.1764   17.353   4.5927   40.106   3.9601   40.750   5.6351 -0.6446152 6.887447 
1 1 1   22   13   11 o   52.091   3.7275   26.805   3.4231   31.278   6.8689   25.328   3.9483   54.408   6.3124   49.773   3.9663 4.634392 7.455053 
1 1 1   22   13   12 f   21.368   4.5525   4.8834   2.0978   5.3935   3.1312   4.4680   2.8257   22.284   6.5788   20.453   6.2945 1.831501 9.104962 
1 1 1   22   13   13 o   66.133   3.5472   44.913   4.1575   46.752   8.0554   44.245   4.8539   66.459   6.0605   65.808   3.6879 0.6507111 7.094388 
1 1 1   22   13   14 o   32.801   3.8888   11.693   2.4356   9.7760   3.6224   13.274   3.2905   29.800   6.2749   35.802   4.5953 -6.002199 7.777639 
1 1 1   22   13   15 o   49.380   2.9074   25.136   2.8620   25.916   3.9333   24.259   4.1721   50.261   3.9129   48.499   4.3012 1.761497 5.814730 
1 1 1   22   13   16 o   61.991   2.9717   39.509   3.5231   39.226   4.3813   40.028   5.9263   61.951   3.5362   62.031   4.7769 -0.8014679E-01 5.943317 
1 1 1   22   13   17 o   19.807   4.8205   4.0706   2.1639   4.3491   2.4998   3.2383   4.3217   19.969   5.8727   19.645   7.6460 0.3236885 9.641088 
1 1 1   22   13   18 o   16.643   4.5806   2.2039   2.1683   1.0068   3.7623   2.7992   2.6532   16.236   6.8250   17.050   6.1110 -0.8137779 9.161102 
1 1 1   22   13   19 o   56.190   2.7074   32.505   3.0376   31.060   4.1534   34.166   4.4540   54.872   3.7846   57.509   3.8724 -2.636391 5.414711 
1 1 1   22   13   20 o   19.779   4.6732   4.1831   2.1658   4.5430   3.2177   3.8849   2.9284   20.427   6.7626   19.130   6.4515 1.297628 9.346328 
1 1 1   22   13   21 o   51.423   3.6400   28.705   3.4078   29.797   4.1127   26.313   6.0870   53.683   3.8305   49.163   6.1906 4.520157 7.279914 
1 1 1   22   13   22 o   16.129   4.3964   1.9828   2.0828   0.5390   2.9813   3.3594   2.9111   14.158   6.0189   18.101   6.4097 -3.943169 8.792713 
1 1 1   22   13   23 o   26.880   4.9092   8.3612   2.6336   9.0424   4.0656   7.8686   3.4570   27.673   7.2564   26.086   6.6140 1.586975 9.818411 
1 1 1   22   13   24 o   24.466   4.6618   7.1493   2.4396   4.5176   3.7158   9.1433   3.2344   20.424   7.2407   28.507   5.8739 -8.082914 9.323638 
1 1 1   22   13   25 o   25.410   4.1617   7.1478   2.2142   3.9835   3.0149   10.853   3.2624   19.093   6.5458   31.728   5.1412 -12.63568 8.323421 
1 1 1   22   13   26 o   20.947   4.7374   4.5042   2.5773   8.4624   3.6658   0.6355   3.6241   26.675   6.8392   15.218   6.5572 11.45793 9.474816 
1 1 1   22   13   27 o   18.439   4.9388   3.1396   2.4395   4.9424   4.0494   2.1126   3.0564   20.825   7.5411   16.053   6.3795 4.772125 9.877521 
1 1 1   22   13   28 o   34.718   6.1180   15.612   4.2282   16.916   6.2448   14.508   5.7454   36.005   8.7463   33.430   8.5569 2.575531 12.23591 
1 1 1   22   13   29 o   28.902   6.3248   11.306   4.0395   10.511   5.8107   12.049   5.6197   27.797   9.0877   30.006   8.7991 -2.209042 12.64953 
1 1 1   22   13   30 o   16.931   4.7916   2.3126   2.3798   3.9783   4.0045   1.4031   2.9589   19.104   7.3756   14.757   6.1188 4.346935 9.583255 
1 1 1   22   13   31 o   23.021   4.7409   5.7094   2.5414   11.344   4.0831   2.1459   3.2471   30.107   6.9216   15.935   6.4805 14.17194 9.481813 
1 1 1   22   13   32 o   23.079   5.2686   6.8267   2.7474   7.2910   4.1788   6.4732   3.6463   23.589   7.7067   22.568   7.1861 1.021019 10.53722 
1 1 1   22   13   33 o   13.471   4.2025   0.1879   2.2444  -0.7896   3.1906   1.1454   3.1577   12.551   5.7200   14.391   6.1585 -1.839182 8.405042 
1 1 1   22   13   34 o   13.695   4.3387  -0.0507   2.4575   0.3877   3.4427  -0.5062   3.5091   14.045   6.2113   13.346   6.0595 0.6991081 8.677474 
1 1 1   22   13   35 o   17.394   5.0160   2.4155   2.9370  -0.6999   3.9786   6.1464   4.3538   13.770   6.3168   21.017   7.7934 -7.247587 10.03194 
1 1 1   22   14    0 f   80.845   2.2544   66.081   5.1375   66.081   5.1375   66.081   5.1375   80.845   3.1881   80.845   3.1881 -0.000000 0.000000 
1 1 1   22   14    1 o   72.749   2.7118   55.351   3.8147   61.262   4.9839   46.991   5.9274   77.765   3.2045   67.733   4.3756 10.03278 5.423531 
1 1 1   22   14    2 o   19.430   4.3804   3.8783   1.8731   3.7802   2.3555   4.0471   3.0894   18.936   5.7308   19.924   6.6265 -0.9881573 8.760845 
1 1 1   22   14    3 o   26.484   3.6202   7.2375   1.8618   10.691   2.8263   4.5902   2.4745   32.301   4.3749   20.667   5.7691 11.63365 7.240318 
1 1 1   22   14    4 o   18.790   4.0258   3.7164   1.6448   4.0522   2.3481   3.3929   2.3048   19.501   5.6780   18.080   5.7087 1.420601 8.051673 
1 1 1   22   14    5 o   51.197   3.3562   27.056   3.4293   25.571   4.9087   28.472   4.7929   49.763   4.9321   52.632   4.5533 -2.869175 6.712478 
1 1 1   22   14    6 o   31.076   4.0219   10.527   2.3761   11.745   3.1178   8.8381   3.6700   33.780   4.6148   28.373   6.5883 5.407618 8.043768 
1 1 1   22   14    7 o   38.178   3.3769   15.315   2.4900   16.273   3.2012   13.848   3.9619   39.891   4.0125   36.464   5.4327 3.426888 6.753799 
1 1 1   22   14    8 o   66.956   2.8322   45.891   3.6590   46.016   4.6124   45.680   6.0097   67.277   3.4279   66.634   4.5095 0.6437988 5.664443 
1 1 1   22   14    9 o   38.330   3.3050   14.802   2.4503   13.858   3.0556   16.501   4.1010   36.779   4.1540   39.881   5.1415 -3.101757 6.609941 
1 1 1   22   14   10 o   65.559   3.4818   43.674   4.0110   46.201   7.9121   42.800   4.6533   66.294   5.9675   64.824   3.5892 1.470390 6.963692 
1 1 1   22   14   11 o   65.357   2.8218   43.833   3.6701   42.828   5.4310   44.677   4.9790   64.581   4.2048   66.133   3.7644 -1.551521 5.643668 
1 1 1   22   14   12 o   65.196   2.7983   43.517   3.6017   44.073   5.5693   43.118   4.7220   65.426   4.2562   64.967   3.6342 0.4593353 5.596650 
1 1 1   22   14   13 o   30.113   4.2544   10.237   2.4841   6.5607   3.6503   13.408   3.3901   24.278   7.0828   35.947   4.7153 -11.66908 8.508798 
1 1 1   22   14   14 o   19.617   4.6573   4.0117   2.3498   0.3900   4.1124   5.7673   2.8632   16.347   7.0129   22.888   6.1303 -6.541355 9.314567 
1 1 1   22   14   15 o   19.375   4.4503   3.9641   1.9714   3.9861   2.7358   3.9403   2.8433   19.385   6.2298   19.365   6.3570 0.1998520E-01 8.900670 
1 1 1   22   14   16 o   18.734   4.7995   2.8167   1.9986   2.1975   2.2601   5.0383   4.2808   15.508   5.6320   21.960   7.7731 -6.452336 9.598990 
1 1 1   22   14   17 o   34.642   3.3970   12.568   2.3366   10.700   3.2401   14.592   3.3728   31.866   5.0839   37.418   4.5070 -5.552013 6.794031 
1 1 1   22   14   18 o   76.044   2.5139   59.451   3.8216   61.406   5.3985   57.486   5.4105   77.335   3.4903   74.753   3.6189 2.582069 5.027808 
1 1 1   22   14   19 o   14.977   4.3033   1.2950   2.0307   0.4951   3.1227   1.8813   2.6731   14.457   6.1536   15.497   6.0172 -1.040091 8.606530 
1 1 1   22   14   20 o   52.300   2.9169   28.483   3.0428   30.497   4.2745   26.413   4.3325   54.266   3.9384   50.333   4.3038 3.932644 5.833831 
1 1 1   22   14   21 o   14.411   4.5705  -0.6911   2.5466  -0.5915   3.0561  -0.9175   4.6065   13.107   5.8174   15.715   7.0509 -2.607662 9.140979 
1 1 1   22   14   22 o   13.936   4.4540  -0.8395   2.1627  -1.1662   2.4373   0.3701   4.6894   11.050   5.0260   16.822   7.3547 -5.772085 8.908018 
1 1 1   22   14   23 f   31.576   3.9492   10.838   2.4343   9.6936   3.2776   12.246   3.6353   29.449   5.7706   33.703   5.3931 -4.254393 7.898441 
1 1 1   22   14   24 o   24.922   4.6864   7.4175   2.4147   5.7164   3.7135   8.6636   3.1785   22.208   7.2650   27.636   5.9219 -5.427641 9.372773 
1 1 1   22   14   25 f   16.474   4.3307   2.6412   1.8519   2.9357   2.2385   2.0027   3.2967   16.623   5.6406   16.325   6.5730 0.2986813 8.661463 
1 1 1   22   14   26 o   15.252   4.5792   0.9517   2.4354   1.4610   3.5184   0.4832   3.3745   15.904   6.6381   14.600   6.3098 1.303877 9.158443 
1 1 1   22   14   27 o   29.727   4.9004   10.614   2.7992   10.652   4.5492   10.590   3.5510   29.198   7.6851   30.256   6.0822 -1.058611 9.800708 
1 1 1   22   14   28 o   19.104   5.5061   3.0646   3.2681   2.0147   4.2366   4.6073   5.1357   17.345   7.2645   20.863   8.2762 -3.517813 11.01221 
1 1 1   22   14   29 o   31.346   4.5583   12.040   2.7654   9.0771   4.2304   14.250   3.6542   26.720   7.5707   35.973   5.0791 -9.252369 9.116618 
1 1 1   22   14   30 o   23.175   4.8747   6.3257   2.4983   9.6953   3.9069   3.9947   3.2495   27.733   7.0310   18.616   6.7539 9.117359 9.749356 
1 1 1   22   14   31 o   23.957   4.9151   7.0928   2.6241   10.080   3.8198   4.4231   3.6112   28.516   6.7865   19.399   7.1118 9.116886 9.830277 
1 1 1   22   14   32 o   20.384   4.9311   5.2360   2.4128   5.4121   3.6066   5.0933   3.2463   20.606   7.1501   20.162   6.7926 0.4435902 9.862260 
1 1 1   22   14   33 o   24.608   5.2378   8.1535   2.8269   9.7925   4.0770   6.6357   3.9233   27.050   7.3468   22.167   7.4673 4.883738 10.47552 
1 1 1   22   14   34 o   25.403   5.2125   8.7647   2.8245   7.7753   4.1000   9.6583   3.8966   23.747   7.6260   27.059   7.1080 -3.312658 10.42492 
1 1 1   22   15    0 o   49.706   3.2445   25.680   4.4886   25.680   4.4886   25.680   4.4886   49.706   4.5884   49.706   4.5884 -0.000000 0.000000 
1 1 1   22   15    1 o   11.615   3.7040  -0.8451   1.6761  -0.4364   1.9670  -1.9282   3.2023   10.755   4.7322   12.475   5.6995 -1.719589 7.407962 
1 1 1   22   15    2 o   78.721   2.7092   63.411   4.1456   64.022   5.2931   62.442   6.6677   79.404   3.3330   78.038   4.2721 1.365700 5.418458 
1 1 1   22   15    3 o   18.356   4.0800   3.4535   1.6927   4.3671   2.4559   2.6268   2.3362   20.162   5.7864   16.550   5.7536 3.611307 8.160050 
1 1 1   22   15    4 o   19.619   4.3574   4.1540   1.9706   5.2055   2.4686   2.3067   3.2720   21.920   5.6078   17.318   6.6710 4.601904 8.714890 
1 1 1   22   15    5 o   26.222   4.6564   7.7203   2.4706   9.2159   3.3202   5.8647   3.6983   29.184   5.8948   23.261   7.2097 5.922802 9.312829 
1 1 1   22   15    6 o   48.907   2.9671   24.006   2.8553   21.850   3.6633   27.343   4.5578   46.233   3.9618   51.581   4.4180 -5.348789 5.934208 
1 1 1   22   15    7 o   28.568   4.2269   9.3725   2.2702   10.882   2.8285   6.6385   3.8062   32.555   4.3441   24.580   7.2522 7.974976 8.453784 
1 1 1   22   15    8 o   52.410   2.9037   27.608   2.9933   30.996   4.7775   25.419   3.8405   54.932   4.3486   49.888   3.8491 5.043285 5.807417 
1 1 1   22   15    9 o   27.742   5.0417   8.7179   2.5813   7.1566   5.4453   9.1704   2.9316   25.738   8.7974   29.746   4.9277 -4.007162 10.08346 
1 1 1   22   15   10 o   18.525   5.1189   2.6532   2.5475   2.1944   4.9044   2.8227   2.9812   19.408   7.9404   17.642   6.4623 1.765366 10.23775 
1 1 1   22   15   11 o   27.093   4.4552   8.0323   2.3357   8.5339   3.6895   7.6968   3.0174   27.664   6.7244   26.521   5.8460 1.143400 8.910337 
1 1 1   22   15   12 o   87.124   2.4254   77.354   4.2118   76.644   5.7151   78.198   6.2311   86.753   3.2939   87.495   3.5608 -0.7418900 4.850701 
1 1 1   22   15   13 o   49.078   3.1584   24.095   3.0102   28.315   5.0259   21.735   3.7590   52.188   4.8152   45.969   4.0886 6.219467 6.316869 
1 1 1   22   15   14 o   45.159   3.4074   20.199   2.9525   25.068   5.1190   17.772   3.6143   48.869   5.2375   41.449   4.3599 7.419277 6.814721 
1 1 1   22   15   15 o   47.347   3.3838   22.898   3.0981   21.447   3.8638   25.510   5.1846   45.512   4.2449   49.182   5.2709 -3.669868 6.767650 
1 1 1   22   15   16 o   69.239   3.0035   50.024   3.9289   50.647   4.8477   48.833   6.7072   70.299   3.4479   68.178   4.9189 2.120773 6.006962 
1 1 1   22   15   17 o   11.181   3.5664  -1.0257   1.7012  -0.6183   2.2852  -1.5321   2.5478   11.303   5.0217   11.058   5.0654 0.2444811 7.132726 
1 1 1   22   15   18 o   56.781   2.6710   33.291   3.0325   33.405   4.2467   33.172   4.3317   56.902   3.7316   56.660   3.8225 0.2414780 5.341981 
1 1 1   22   15   19 f   40.084   3.1362   16.710   2.4992   16.071   3.3322   17.531   3.7786   39.287   4.2409   40.881   4.6216 -1.593811 6.272479 
1 1 1   22   15   20 o   19.821   4.5637   4.3113   2.0773   4.5793   2.9043   4.0306   2.9723   20.302   6.4082   19.341   6.4996 0.9609718 9.127392 
1 1 1   22   15   21 o   23.898   4.6905   6.5668   2.3214   7.2165   3.3948   5.9962   3.1814   24.962   6.6703   22.835   6.5964 2.127050 9.381092 
1 1 1   22   15   22 o   14.078   4.5662  -2.5787   2.9787  -5.0251   4.1165   0.1102   4.3156   12.123   5.8267   16.033   7.0321 -3.909757 9.132428 
1 1 1   22   15   23 o   17.851   4.5410   2.8701   2.1184   1.3500   2.7782   4.9816   3.2743   14.748   5.9954   20.955   6.8218 -6.207195 9.082009 
1 1 1   22   15   24 o   14.938   4.4529   0.8192   2.2524   0.1015   2.9437   1.8329   3.4984   13.465   5.8570   16.411   6.7089 -2.946196 8.905879 
1 1 1   22   15   25 o   31.918   5.0900   12.417   3.2615   9.3531   4.8135   15.017   4.4347   27.215   8.1836   36.620   6.0550 -9.404882 10.18004 
1 1 1   22   15   26 o   15.327   4.4316   1.1804   2.3223  -1.5689   3.6005   3.1390   3.0389   13.124   6.0159   17.529   6.5088 -4.404516 8.863179 
1 1 1   22   15   27 o   42.057   5.3735   20.710   4.3549   27.676   6.8455   15.974   5.6443   48.531   7.0527   35.583   8.1090 12.94801 10.74697 
1 1 1   22   15   28 o   32.736   5.0116   13.205   3.0811   12.024   5.3240   13.800   3.7780   30.179   8.4745   35.293   5.3524 -5.114256 10.02324 
1 1 1   22   15   29 o   16.608   4.4079   2.3260   2.2959  -1.6426   3.6465   4.9324   2.9552   12.962   5.9867   20.254   6.4714 -7.292380 8.815814 
1 1 1   22   15   30 o   21.114   5.1362   5.5716   2.6174   6.0994   3.9078   5.1422   3.5248   21.827   7.4526   20.402   7.0696 1.424824 10.27235 
1 1 1   22   15   31 o   23.312   4.7204   6.3101   2.4554   10.378   3.7984   3.3897   3.2183   28.981   6.6848   17.644   6.6666 11.33730 9.440885 
1 1 1   22   15   32 o   43.569   3.6195   21.895   3.0855   19.936   4.7044   23.373   4.0875   41.178   5.7123   45.961   4.4468 -4.782894 7.239083 
1 1 1   22   15   33 o   27.741   4.6702   9.9879   2.5686   8.1547   3.9188   11.369   3.4010   24.624   7.3798   30.858   5.7254 -6.234030 9.340370 
1 1 1   22   15   34 o   31.173   5.1617   11.232   3.3925   22.869   5.9056   5.5009   4.1446   42.143   7.0066   20.204   7.5815 21.93862 10.32335 
1 1 1   22   16    0 f   9.8520   4.4517   0.4577   2.6791   0.4577   2.6791   0.4577   2.6791   9.8520   6.2957   9.8520   6.2957 -0.000000 0.000000 
1 1 1   22   16    1 o   45.415   2.9529   21.053   2.6151   20.769   3.3379   21.505   4.2083   45.137   3.6975   45.692   4.6050 -0.5551262 5.905727 
1 1 1   22   16    2 o   41.081   2.6715   17.221   2.1946   17.473   3.0928   16.965   3.1146   41.393   3.7359   40.769   3.8198 0.6243591 5.342994 
1 1 1   22   16    3 o   15.586   3.8941   2.0456   1.6665   3.5949   2.1737  -0.1634   2.5955   18.419   5.4914   12.752   5.5227 5.667017 7.788159 
1 1 1   22   16    4 o   26.069   4.0372   7.3347   2.1572   11.014   3.0945   3.8557   3.0089   32.671   4.7359   19.468   6.5395 13.20285 8.074306 
1 1 1   22   16    5 o   63.590   2.8566   40.413   3.5373   37.387   4.4502   45.604   5.8293   60.560   3.6742   66.620   4.3751 -6.059551 5.713231 
1 1 1   22   16    6 o   31.386   3.9294   10.687   2.3544   12.005   3.1438   9.0050   3.5529   34.119   4.6071   28.654   6.3668 5.464567 7.858899 
1 1 1   22   16    7 o   43.012   3.1644   18.340   2.6634   22.832   4.3515   15.650   3.3680   47.017   4.6276   39.006   4.3173 8.010807 6.328756 
1 1 1   22   16    8 o   62.936   2.8331   40.594   3.5518   41.075   5.2761   40.195   4.8031   63.209   4.1735   62.663   3.8325 0.5459862 5.666241 
1 1 1   22   16    9 o   28.393   5.0271   10.210   2.8728   4.4589   5.7291   12.141   3.3204   22.610   8.8028   34.176   4.8579 -11.56585 10.05425 
1 1 1   22   16   10 o   38.187   3.2208   15.432   2.3997   17.740   3.2432   12.640   3.5673   41.588   3.8992   34.787   5.1273 6.800770 6.441524 
1 1 1   22   16   11 o   18.292   4.3572   3.4170   1.8901   3.6545   2.5817   3.1427   2.7746   18.685   6.0566   17.898   6.2656 0.7866364 8.714371 
1 1 1   22   16   12 o   23.190   4.3752   5.9424   2.0746   6.5173   2.9291   5.3638   2.9388   24.302   6.0442   22.078   6.3275 2.223583 8.750412 
1 1 1   22   16   13 o   71.123   2.8850   52.081   3.9956   52.530   6.4319   51.798   5.0988   71.127   4.5214   71.120   3.5847 0.7766724E-02 5.770022 
1 1 1   22   16   14 o   18.886   5.2144   2.5116   2.9138   0.7208   3.9182   4.7273   4.3583   16.220   6.8981   21.553   7.8215 -5.332661 10.42876 
1 1 1   22   16   15 o   49.716   3.4541   25.522   3.2214   24.700   3.9053   27.271   5.6983   48.881   3.9947   50.551   5.6361 -1.669926 6.908232 
1 1 1   22   16   16 o   43.464   3.0489   19.451   2.6354   17.507   3.5114   21.959   3.9878   41.017   4.2804   45.912   4.3430 -4.894638 6.097806 
1 1 1   22   16   17 o   42.942   3.0224   18.792   2.5663   15.713   3.3688   23.050   3.9614   38.815   4.3395   47.069   4.2080 -8.254143 6.044733 
1 1 1   22   16   18 o   42.889   3.1157   19.189   2.6704   18.618   3.6864   19.820   3.8734   42.236   4.3641   43.542   4.4480 -1.306210 6.231319 
1 1 1   22   16   19 o   15.767   4.4902   1.4403   2.1258   0.6840   2.6815   2.7199   3.4878   13.770   5.7739   17.765   6.8782 -3.995534 8.980398 
1 1 1   22   16   20 o   30.964   4.0502   10.687   2.3827   11.127   3.0698   10.019   3.7788   32.403   4.7370   29.526   6.5709 2.877542 8.100321 
1 1 1   22   16   21 o   13.357   4.1473  -0.2121   2.1239   0.0823   2.7935  -0.6154   3.2696   13.225   5.7284   13.489   5.9989 -0.2642260 8.294671 
1 1 1   22   16   22 o   37.592   4.2395   15.167   3.1393   17.861   4.9982   13.412   4.0342   40.147   6.2249   35.038   5.7570 5.109154 8.478909 
1 1 1   22   16   23 o   13.866   5.8375   0.7418   2.7592   0.7418   2.7592  ?   ?    13.866   5.8375  ?   ?       ?      ? 
1 1 1   22   16   24 o   14.562   4.3682   0.8731   2.0830   0.8873   2.5101   0.8418   3.7330   13.534   5.6250   15.590   6.6846 -2.055947 8.736397 
1 1 1   22   16   25 o   21.682   5.8515   5.1389   3.1179   4.8852   7.0435   5.2007   3.4771   22.309   9.3564   21.055   7.0300 1.254736 11.70310 
1 1 1   22   16   26 o   26.518   6.0322   8.8958   3.7360   12.164   5.5133   6.1212   5.0802   30.435   8.6489   22.602   8.4110 7.832615 12.06438 
1 1 1   22   16   27 o   16.011   4.9054   0.9193   2.8418   0.9462   3.6337   0.8768   4.5599   15.396   6.5980   16.626   7.2608 -1.230379 9.810872 
1 1 1   22   16   28 o   25.480   4.3219   8.0752   2.6696   1.4020   4.0153   13.362   3.5739   16.232   6.9454   34.729   5.1455 -18.49711 8.643774 
1 1 1   22   16   29 o   24.537   4.6679   7.7458   2.6991   2.7473   4.0202   11.848   3.6420   17.450   7.1725   31.625   5.9760 -14.17491 9.335809 
1 1 1   22   16   30 o   29.110   4.7427   10.429   2.7075   9.9190   3.8057   10.952   3.8528   28.286   6.8007   29.934   6.6122 -1.647509 9.485329 
1 1 1   22   16   31 o   20.641   4.9504   5.4560   2.5444   3.5239   3.7600   7.0880   3.4557   17.897   7.0872   23.385   6.9136 -5.488857 9.900854 
1 1 1   22   16   32 o   16.601   4.6809   2.5606   2.3990   4.2831   3.4936   1.0236   3.3002   18.742   6.9749   14.460   6.2444 4.282053 9.361737 
1 1 1   22   16   33 o   38.400   4.6570   18.392   3.4856   19.161   4.8260   17.554   5.0397   39.934   6.0425   36.866   7.0880 3.068253 9.314026 
1 1 1   22   17    0 o   57.581   4.7516   35.561   7.5599   35.561   7.5599   35.561   7.5599   57.581   6.7197   57.581   6.7197 -0.000000 0.000000 
1 1 1   22   17    1 o   47.860   4.0868   23.769   3.1911   23.564   3.5950   24.532   6.9294   48.041   3.7416   47.678   7.2669 0.3629837 8.173537 
1 1 1   22   17    2 o   44.189   2.9359   20.250   2.5068   20.939   3.1947   19.146   4.0436   45.335   3.5234   43.043   4.6971 2.292118 5.871774 
1 1 1   22   17    3 o   34.228   3.5265   12.899   2.2055   14.660   2.8247   10.149   3.5302   37.885   3.7280   30.571   5.9872 7.313963 7.052986 
1 1 1   22   17    4 o   14.625   3.9628   1.2373   1.6738   0.0281   2.2028   2.8893   2.5746   11.980   5.1358   17.269   6.0365 -5.288729 7.925652 
1 1 1   22   17    5 o   62.782   2.6547   40.374   3.3022   39.874   5.0040   40.759   4.3951   62.338   4.0136   63.227   3.4757 -0.8892822 5.309388 
1 1 1   22   17    6 f   38.002   3.4012   14.272   2.5209   18.838   4.1481   11.597   3.1744   42.570   4.8720   33.434   4.7472 9.136810 6.802434 
1 1 1   22   17    7 o   41.885   3.5285   18.271   2.8987   18.334   4.5641   18.228   3.7527   41.778   5.4623   41.992   4.4683 -0.2144089 7.057084 
1 1 1   22   17    8 o   21.817   5.2589   4.2425   2.3846   6.9999   5.0831   3.4644   2.7001   25.219   8.4998   18.414   6.1949 6.804832 10.51772 
1 1 1   22   17    9 o   40.884   2.9671   17.205   2.4238   16.202   3.3886   18.256   3.4685   39.642   4.2739   42.126   4.1169 -2.483372 5.934222 
1 1 1   22   17   10 f   68.276   2.5914   47.722   3.5353   50.195   5.0135   45.276   4.9861   70.073   3.5773   66.479   3.7501 3.593735 5.182724 
1 1 1   22   17   11 o   31.154   3.6876   10.323   2.2493   10.164   3.2329   10.473   3.1317   30.650   5.4708   31.658   4.9460 -1.008209 7.375113 
1 1 1   22   17   12 o   26.524   4.1248   7.8043   2.1365   9.2230   3.0105   6.3646   3.0327   29.163   5.3621   23.884   6.2692 5.279335 8.249565 
1 1 1   22   17   13 o   36.876   4.3276   15.913   2.7964   11.951   4.8219   17.921   3.4326   32.143   7.6091   41.609   4.1248 -9.465534 8.655153 
1 1 1   22   17   14 o   19.522   5.3462   3.3365   2.9657   3.3885   3.9918   3.2723   4.4307   19.363   7.3928   19.681   7.7250 -0.3174725 10.69247 
1 1 1   22   17   15 o   41.545   4.1035   19.458   2.9724   20.676   3.5925   16.815   5.2925   44.668   4.0213   38.421   7.1543 6.247086 8.207010 
1 1 1   22   17   16 o   36.936   3.3661   14.641   2.4250   16.353   3.2357   12.448   3.6627   39.693   4.0760   34.179   5.3581 5.513454 6.732229 
1 1 1   22   17   17 o   37.838   3.2057   14.823   2.4118   13.278   3.2120   16.819   3.6517   35.614   4.5095   40.062   4.5575 -4.448540 6.411485 
1 1 1   22   17   18 o   31.842   3.7887   10.905   2.3299   10.441   3.0415   11.562   3.6246   31.409   4.8418   32.275   5.8286 -0.8658810 7.577326 
1 1 1   22   17   19 o   20.540   4.6671   4.6300   2.1394   4.1188   2.7631   5.3952   3.3805   19.332   6.2656   21.749   6.9187 -2.416672 9.334111 
1 1 1   22   17   20 o   23.866   5.0928   6.7182   2.6468   5.8067   4.1028   7.3680   3.4641   22.536   7.6363   25.196   6.7404 -2.659971 10.18557 
1 1 1   22   17   21 o   24.752   4.5185   7.2065   2.2638   8.1032   2.9674   5.9581   3.5014   26.851   5.6982   22.652   7.0141 4.199413 9.036976 
1 1 1   22   17   22 o   19.924   5.2197   3.9662   2.8446   5.8504   4.0761   2.1773   3.9716   22.389   7.6114   17.460   7.1449 4.928617 10.43948 
1 1 1   22   17   23 o   15.800   4.8491   1.5027   2.0611   2.1170   2.1399  -6.3807   7.6657   14.907   5.4737   16.693   8.0058 -1.786448 9.698176 
1 1 1   22   17   24 o   16.575   4.6779   2.4266   2.0483   2.9517   2.2246  -0.4982   5.2501   16.575   5.6230   16.575   7.4775 0.4501343E-03 9.355846 
1 1 1   22   17   25 o   26.397   6.6680   0.0000   0.0000  ?   ?    8.3333   3.5235  ?   ?    26.397   6.6680      ?      ? 
1 1 1   22   17   26 o   20.780   5.5183   4.8375   3.0701   4.5825   3.9823   5.2109   4.8202   20.197   7.4607   21.362   8.1330 -1.164276 11.03665 
1 1 1   22   17   27 o   18.976   5.2269   3.4131   2.7215   2.4139   3.3282   5.4295   4.7278   16.603   6.6377   21.348   8.0761 -4.745770 10.45384 
1 1 1   22   17   28 o   29.089   4.5823   9.7403   2.7088   15.273   4.2468   5.9451   3.5172   36.417   5.8309   21.762   7.0703 14.65481 9.164524 
1 1 1   22   17   29 o   32.083   4.5443   12.440   2.8095   12.295   4.1080   12.567   3.8510   31.663   6.6936   32.502   6.1480 -0.8394184 9.088556 
1 1 1   22   17   30 o   34.141   4.3206   13.857   2.8493   17.192   4.1436   10.866   3.9243   38.872   5.3298   29.411   6.8018 9.461046 8.641240 
1 1 1   22   17   31 o   45.201   3.6205   23.094   3.2547   25.625   4.9323   21.142   4.3316   47.265   5.2177   43.138   5.0207 4.127018 7.240993 
1 1 1   22   17   32 o   20.623   5.0378   5.3272   2.5820   7.4152   3.8405   3.6050   3.4879   23.469   7.3618   17.776   6.8792 5.692730 10.07567 
1 1 1   22   17   33 o   19.958   5.2562   5.2906   2.7494   5.7755   4.5619   5.0140   3.4454   20.388   7.8720   19.527   6.9673 0.8605251 10.51250 
1 1 1   22   18    0 o   15.163   6.4830   2.8525   4.9931   2.8525   4.9931   2.8525   4.9931   15.163   9.1684   15.163   9.1684 -0.000000 0.000000 
1 1 1   22   18    1 o   22.071   5.2150   5.5192   2.7292  -0.0000   6.2101   6.8403   3.0383   19.237   8.4366   24.904   6.1326 -5.666994 10.42999 
1 1 1   22   18    2 o   26.209   4.2298   7.9706   2.1557   5.4169   3.6524   9.3358   2.6705   22.360   7.1994   30.058   4.4422 -7.698004 8.459620 
1 1 1   22   18    3 f   15.723   4.4583   1.4755   2.1116   1.9476   3.2626   1.1352   2.7700   16.711   6.6068   14.736   5.9880 1.974976 8.916598 
1 1 1   22   18    4 o   58.375   3.3997   33.589   3.5174   39.479   7.0108   31.608   4.0663   61.154   5.7321   55.595   3.6570 5.559639 6.799303 
1 1 1   22   18    5 o   53.764   2.7732   29.636   2.9793   30.172   4.3194   29.150   4.1148   54.206   3.9843   53.323   3.8584 0.8830986 5.546354 
1 1 1   22   18    6 o   40.191   3.2077   16.719   2.5692   16.691   3.7928   16.743   3.4925   40.101   4.7290   40.282   4.3351 -0.1808472 6.415375 
1 1 1   22   18    7 o   26.593   4.4344   8.0591   2.3427   5.9688   3.8252   9.3137   2.9634   23.291   7.3546   29.895   4.9565 -6.603907 8.868862 
1 1 1   22   18    8 o   31.406   3.9467   10.593   2.4131   9.5186   3.4362   11.638   3.3896   29.451   6.0415   33.362   5.0800 -3.910715 7.893456 
1 1 1   22   18    9 o   20.815   4.5637   4.7049   2.1312   3.6603   3.0788   5.6658   2.9530   19.017   6.6056   22.613   6.2989 -3.596495 9.127416 
1 1 1   22   18   10 o   40.842   3.0736   17.232   2.5059   18.618   3.6730   16.026   3.4274   42.376   4.3338   39.307   4.3598 3.068783 6.147285 
1 1 1   22   18   11 o   33.309   3.6154   11.841   2.3318   13.738   3.3412   10.039   3.2559   36.286   4.6040   30.332   5.5757 5.953249 7.230822 
1 1 1   22   18   12 o   25.605   4.3864   7.4318   2.2382   6.0992   3.2760   8.5984   3.0650   23.259   6.6855   27.951   5.6804 -4.692532 8.772834 
1 1 1   22   18   13 f   26.813   5.5956   8.3844   3.1990   7.8409   4.3479   9.0258   4.7234   25.958   7.7721   27.667   8.0521 -1.709068 11.19119 
1 1 1   22   18   14 o   60.191   3.5001   38.362   4.1946   41.983   5.8998   34.661   5.9649   63.250   4.6639   57.131   5.2204 6.119457 7.000290 
1 1 1   22   18   15 o   22.353   4.3716   5.6846   2.0165   6.1739   2.6062   4.9546   3.1831   23.580   5.6018   21.127   6.7129 2.452963 8.743140 
1 1 1   22   18   16 o   15.615   4.3353   1.8419   1.9382   1.8759   2.4571   1.7859   3.1537   15.131   5.7933   16.099   6.4510 -0.9687548 8.670508 
1 1 1   22   18   17 o   44.444   2.9760   20.647   2.6298   20.661   3.5373   20.629   3.9321   44.567   3.9684   44.321   4.4360 0.2468529 5.952012 
1 1 1   22   18   18 o   12.639   3.9022   0.0476   1.7518   0.4030   2.0784  -0.8242   3.2552   12.017   5.0632   13.261   5.9390 -1.243611 7.804387 
1 1 1   22   18   19 o   13.221   4.0740  -0.1966   1.9592  -0.7965   2.4609   0.8419   3.2380   11.484   5.1530   14.957   6.3117 -3.473443 8.148006 
1 1 1   22   18   20 f   41.903   3.3775   18.474   2.8048   17.236   3.6819   20.186   4.3295   40.359   4.5614   43.447   4.9824 -3.088215 6.755081 
1 1 1   22   18   21 o   25.867   4.7500   7.6800   2.2758   7.5276   2.6472   8.1118   4.4553   25.990   5.2764   25.744   7.9000 0.2459736 9.500006 
1 1 1   22   18   22 o   28.101   4.9625   9.2266   2.7393   8.2228   3.5172   10.774   4.3670   26.382   6.6608   29.820   7.3578 -3.438278 9.924936 
1 1 1   22   18   23 o   33.577   3.3152   11.799   2.1586   10.883   2.6987   13.425   3.5966   32.041   4.2113   35.114   5.1213 -3.072807 6.630421 
1 1 1   22   18   24 o   15.834   4.7153   0.8127   1.7497   0.3310   1.8689   4.2318   4.9790   11.274   4.7781   20.394   8.1305 -9.119883 9.430537 
1 1 1   22   18   25 o   17.322   7.6432   0.0000   0.0000  ?   ?    0.7345   5.1725  ?   ?    17.322   7.6432      ?      ? 
1 1 1   22   18   26 o   37.256   5.2719   18.087   3.6817   21.028   4.6703   13.257   5.9839   43.489   5.3695   31.023   9.0742 12.46594 10.54383 
1 1 1   22   18   27 o   16.997   4.7949   2.6673   2.4908   1.6683   3.6609   3.5284   3.3987   15.957   6.7212   18.037   6.8403 -2.079983 9.589838 
1 1 1   22   18   28 o   29.103   4.7678   10.369   2.7395   13.131   4.0799   8.1005   3.6970   32.968   6.4166   25.238   7.0537 7.729620 9.535527 
1 1 1   22   18   29 o   22.370   5.1309   6.2303   2.6013   7.7421   4.0595   5.1772   3.3883   24.278   7.5594   20.461   6.9396 3.817430 10.26174 
1 1 1   22   18   30 o   50.091   3.4194   28.400   3.3853   26.848   5.0776   29.642   4.5422   48.351   5.2508   51.832   4.3817 -3.480843 6.838825 
1 1 1   22   18   31 o   41.342   3.8607   19.848   3.1450   19.358   4.8092   20.214   4.1571   40.355   5.9587   42.329   4.9105 -1.974155 7.721342 
1 1 1   22   18   32 o   27.765   5.4971   10.336   3.4589   17.154   5.3174   5.3343   4.5542   35.485   7.7083   20.044   7.8392 15.44104 10.99414 
1 1 1   22   19    0 o   29.339   6.5502   11.310   4.7631   11.310   4.7631   11.310   4.7631   29.339   9.2634   29.339   9.2634 -0.000000 0.000000 
1 1 1   22   19    1 o   55.096   3.6623   30.729   3.7411   34.541   6.8435   29.105   4.4677   57.041   5.9987   53.152   4.2028 3.889675 7.324525 
1 1 1   22   19    2 o   19.370   4.9571   3.5046   2.5671   1.4906   3.9327   4.9998   3.3886   17.198   7.0857   21.542   6.9344 -4.344515 9.914235 
1 1 1   22   19    3 o   17.581   4.6392   2.7178   2.2147   1.6434   3.4855   3.4452   2.8681   16.651   6.7362   18.511   6.3807 -1.860313 9.278491 
1 1 1   22   19    4 o   22.816   4.3836   5.8101   2.0985   4.2673   3.0838   7.1405   2.8638   20.105   6.6205   25.528   5.7476 -5.423429 8.767269 
1 1 1   22   19    5 o   17.549   4.1262   3.0544   1.7673   4.3643   2.4658   1.6708   2.5342   20.034   5.8138   15.064   5.8567 4.970028 8.252350 
1 1 1   22   19    6 o   23.828   4.6260   6.2801   2.2745   7.2393   3.3455   5.4557   3.1015   25.436   6.5406   22.220   6.5437 3.216824 9.251997 
1 1 1   22   19    7 o   23.118   5.7296   6.0314   2.8505  -2.3746   9.3117   6.9006   2.9943   21.306   9.7279   24.930   6.0565 -3.624434 11.45922 
1 1 1   22   19    8 o   15.242   4.3719   0.4888   2.0071   3.3700   3.6042  -0.8063   2.4165   19.016   7.0830   11.467   5.1269 7.549113 8.743788 
1 1 1   22   19    9 o   25.383   4.4291   6.9009   2.2239   9.3547   3.5395   5.3004   2.8586   28.938   6.2915   21.828   6.2357 7.109175 8.858140 
1 1 1   22   19   10 o   52.236   2.8425   28.294   2.9595   27.197   4.3116   29.272   4.0696   51.191   4.2113   53.281   3.8190 -2.090042 5.685033 
1 1 1   22   19   11 o   21.818   4.4120   5.3762   2.0522   4.2853   3.0703   6.2571   2.7590   19.945   6.6059   23.691   5.8502 -3.745600 8.823993 
1 1 1   22   19   12 o   38.159   3.2096   15.383   2.4205   13.080   3.4787   17.543   3.3700   35.207   4.9403   41.111   4.0987 -5.903473 6.419194 
1 1 1   22   19   13 o   41.159   3.7624   17.080   3.0047   14.205   3.7362   22.346   5.0556   36.617   5.1018   45.702   5.5311 -9.085339 7.524736 
1 1 1   22   19   14 o   17.542   4.7222   1.4719   2.3046   5.5537   4.0579  -0.4716   2.8000   22.372   7.5944   12.712   5.6145 9.659482 9.444427 
1 1 1   22   19   15 o   68.420   2.6559   48.500   3.6215   49.561   4.9541   47.284   5.3072   69.333   3.5727   67.508   3.9308 1.824806 5.311833 
1 1 1   22   19   16 o   17.061   4.4757   2.6701   2.1544   4.0674   2.6953   0.1976   3.5854   19.224   6.1841   14.897   6.4718 4.326778 8.951423 
1 1 1   22   19   17 o   27.333   4.3225   8.4691   2.2836   8.4327   3.0042   8.5189   3.5144   27.474   5.6610   27.193   6.5337 0.2808628 8.645003 
1 1 1   22   19   18 o   15.193   4.3176   1.1439   1.8515   0.3906   2.1862   3.0547   3.4819   12.253   5.1790   18.132   6.9098 -5.879565 8.635248 
1 1 1   22   19   19 o   21.993   4.4831   5.4204   2.0173   5.0661   2.5153   6.0592   3.3774   21.156   5.7816   22.829   6.8530 -1.672848 8.966118 
1 1 1   22   19   20 o   16.001   4.6230   1.3643   2.0786   0.7335   2.4051   3.2260   4.1319   13.152   5.4887   18.850   7.4406 -5.697977 9.246008 
1 1 1   22   19   21 o   20.570   4.7025   4.4355   1.9698   3.9565   2.2605   5.9463   4.0152   18.745   5.6024   22.395   7.5543 -3.650400 9.405029 
1 1 1   22   19   22 o   23.104   4.5057   6.4240   2.1880   7.4787   2.8730   4.9674   3.3763   25.527   5.7634   20.680   6.9273 4.846716 9.011319 
1 1 1   22   19   23 o   24.753   4.2125   6.7379   2.0227   5.3394   2.5434   9.1445   3.3363   21.482   5.7886   28.024   6.1214 -6.542135 8.424936 
1 1 1   22   19   24 o   16.976   4.4334   2.5031   1.8675   1.6757   2.2274   4.4616   3.4268   14.158   5.4935   19.795   6.9599 -5.637611 8.866758 
1 1 1   22   19   25 o   33.048   6.4990   14.305   4.2686   17.987   7.3808   12.455   5.2323   35.270   10.002   30.827   8.3009 4.442930 12.99792 
1 1 1   22   19   26 o   17.865   4.7782   3.3388   2.3559   4.3394   3.4470   2.4618   3.2272   19.291   6.9604   16.438   6.5482 2.852276 9.556441 
1 1 1   22   19   27 o   21.558   4.9720   5.8124   2.4771   6.7566   3.5874   4.9519   3.4247   23.016   7.0941   20.099   6.9682 2.917179 9.943923 
1 1 1   22   19   28 o   18.076   5.0007   3.4229   2.6430   4.0436   3.5962   2.6937   3.8974   18.833   7.0631   17.319   7.0809 1.514265 10.00133 
1 1 1   22   19   29 o   16.759   4.3175   1.9837   2.3302  -2.7409   3.3841   6.2435   3.2134   11.478   5.4495   22.040   6.6983 -10.56212 8.635062 
1 1 1   22   19   30 o   26.601   4.6833   9.2600   2.6419   5.5159   3.7890   12.803   3.6856   20.556   7.3092   32.647   5.8572 -12.09096 9.366516 
1 1 1   22   19   31 o   44.195   4.2361   23.290   3.7325   21.084   5.0848   25.868   5.4961   41.830   6.0780   46.560   5.9022 -4.730373 8.472204 
1 1 1   22   20    0 o   7.7108   3.7036  -0.9199   2.3323  -0.9199   2.3323  -0.9199   2.3323   7.7108   5.2376   7.7108   5.2376 -0.000000 0.000000 
1 1 1   22   20    1 o   38.476   3.6883   15.577   2.8032   15.628   4.3103   15.540   3.6902   38.377   5.6158   38.575   4.7831 -0.1982460 7.376613 
1 1 1   22   20    2 o   45.409   4.5485   22.151   4.0831   23.182   6.3178   21.412   5.3506   46.080   6.8553   44.737   5.9800 1.342567 9.097025 
1 1 1   22   20    3 o   31.810   3.9916   10.849   2.4706   12.759   3.6230   9.1893   3.3779   34.800   5.2054   28.821   6.0526 5.979591 7.983124 
1 1 1   22   20    4 o   29.939   4.0116   9.8855   2.3034   10.847   3.0371   8.5839   3.5338   32.224   4.7125   27.654   6.4933 4.570482 8.023141 
1 1 1   22   20    5 f   30.566   3.7471   9.8760   2.2301   8.6092   2.9737   11.504   3.3714   28.081   5.4908   33.051   5.1003 -4.969875 7.494154 
1 1 1   22   20    6 o   36.753   6.3694   13.751   3.4008   19.877   9.7139   12.895   3.6305   38.564   11.631   34.941   5.1952 3.623196 12.73886 
1 1 1   22   20    7 o   33.982   3.8279   12.468   2.5251   11.243   3.6258   13.621   3.5186   31.960   5.8936   36.004   4.8863 -4.043812 7.655733 
1 1 1   22   20    8 o   49.484   3.1310   25.774   3.0503   23.855   4.6293   27.246   4.0551   47.634   4.8592   51.334   3.9497 -3.700058 6.261965 
1 1 1   22   20    9 o   17.450   4.5979   2.7671   2.0928   2.9066   3.4907   2.6888   2.6148   18.129   6.9156   16.771   6.0611 1.357920 9.195787 
1 1 1   22   20   10 o   45.033   3.5788   21.574   3.0636   21.035   5.1523   21.869   3.8104   44.191   5.8296   45.875   4.1531 -1.684132 7.157675 
1 1 1   22   20   11 o   26.591   4.7687   7.7106   2.4186   9.3303   4.2667   6.9438   2.9359   28.283   7.4417   24.899   5.9650 3.383829 9.537313 
1 1 1   22   20   12 o   26.425   5.3097   8.1482   2.9468   8.8380   4.1465   7.4444   4.1886   27.549   7.3766   25.300   7.6392 2.248125 10.61942 
1 1 1   22   20   13 o   20.081   5.4756   3.6805   3.1123   2.9511   4.2789   4.4998   4.5351   19.017   7.5512   21.146   7.9314 -2.128563 10.95115 
1 1 1   22   20   14 o   55.763   5.1276   36.796   4.1576   32.650   9.3653   37.814   4.6399   51.164   9.5078   60.361   3.8434 -9.196747 10.25529 
1 1 1   22   20   15 o   19.397   4.6128   4.1298   2.2469   5.5877   2.8378   1.6800   3.6786   22.157   6.1758   16.638   6.8536 5.519320 9.225647 
1 1 1   22   20   16 o   45.661   3.4515   22.065   3.1293   25.894   4.5823   18.718   4.2839   49.494   4.6291   41.828   5.1208 7.665775 6.902975 
1 1 1   22   20   17 o   24.033   4.9494   6.6182   2.5085   5.6823   3.3063   7.8878   3.8509   22.217   6.8030   25.850   7.1907 -3.633476 9.898794 
1 1 1   22   20   18 o   15.704   4.4412   1.7983   2.1252   2.3275   2.8184   1.1008   3.2356   16.218   6.2061   15.190   6.3546 1.027968 8.882366 
1 1 1   22   20   19 o   12.820   4.0973  -0.7183   1.9964  -0.7478   2.3289  -0.6365   3.8772   11.140   5.0055   14.501   6.4883 -3.360596 8.194664 
1 1 1   22   20   20 o   29.312   4.4344   8.2523   2.5101   4.8388   2.9982   16.252   4.5896   20.485   6.5155   38.139   6.0170 -17.65398 8.868880 
1 1 1   22   20   21 o   26.371   4.6799   8.2864   2.5954   4.9402   3.6262   11.801   3.7163   20.676   7.1700   32.067   6.0165 -11.39069 9.359893 
1 1 1   22   20   22 o   57.726   3.0265   35.529   3.4824   34.560   5.0885   36.383   4.7761   56.819   4.4778   58.633   4.0729 -1.813469 6.053004 
1 1 1   22   20   23 o   14.954   4.2685   1.6475   1.9265   1.7749   2.4231   1.4286   3.1762   14.621   5.7181   15.288   6.3391 -0.6670837 8.537068 
1 1 1   22   20   24 o   17.348   5.4782   0.0962   4.0242  -4.3074   6.5560   2.7586   5.0976   15.891   7.5639   18.805   7.9265 -2.913419 10.95636 
1 1 1   22   20   25 o   14.114   4.6879  -1.3373   2.7808  -4.6712   6.5152  -0.5946   3.0750   15.487   7.4159   12.741   5.7368 2.745233 9.375887 
1 1 1   22   20   26 o   35.827   6.8287   19.728   4.8999   18.157   9.2738   20.337   5.7713   31.671   11.418   39.983   7.4941 -8.311260 13.65740 
1 1 1   22   20   27 o   28.369   5.8846   11.178   3.4083   10.173   6.8567   11.507   3.9279   26.027   9.7545   30.711   6.5851 -4.683300 11.76922 
1 1 1   22   20   28 o   21.630   5.9272   6.4409   3.6571   5.1341   6.4427   7.0621   4.4421   20.644   8.8143   22.617   7.9269 -1.973730 11.85446 
1 1 1   22   20   29 o   19.002   5.2476   4.3534   3.0969   0.0000   5.8486   6.0496   3.6506   16.599   7.6331   21.405   7.2032 -4.805950 10.49525 
1 1 1   22   20   30 o   21.438   5.9927   5.2653   3.1746   9.7850   7.1519   4.1562   3.5427   24.341   9.7308   18.536   6.9972 5.804594 11.98537 
1 1 1   22   21    0 o   22.306   5.0600   6.5050   2.8066   6.5050   2.8066   6.5050   2.8066   22.306   7.1559   22.306   7.1559 -0.000000 0.000000 
1 1 1   22   21    1 o   50.006   3.2025   25.800   3.1588   24.368   4.0953   27.903   4.9632   48.449   4.2264   51.563   4.8127 -3.114746 6.405082 
1 1 1   22   21    2 o   15.847   4.7633   0.1738   2.2351   3.0291   4.7533  -0.6368   2.5326   19.769   7.9205   11.924   5.2936 7.844722 9.526649 
1 1 1   22   21    3 o   55.908   3.3253   32.483   3.4929   33.546   6.1111   31.968   4.2568   56.150   5.4418   55.667   3.8234 0.4825783 6.650683 
1 1 1   22   21    4 o   50.624   2.7303   26.499   2.7589   28.270   3.8929   24.712   3.9106   52.385   3.7156   48.863   4.0016 3.521965 5.460637 
1 1 1   22   21    5 o   46.460   3.6687   23.179   3.2990   21.441   5.2455   24.317   4.2432   44.629   5.8767   48.291   4.3933 -3.661896 7.337377 
1 1 1   22   21    6 o   14.416   4.0363   0.8640   1.8589   2.9182   2.6764  -1.0503   2.5837   17.231   6.1415   11.601   5.2391 5.629461 8.072563 
1 1 1   22   21    7 o   56.384   3.5184   34.487   3.6127   36.048   4.3689   31.112   6.4247   59.131   3.6942   53.637   5.9890 5.493732 7.036769 
1 1 1   22   21    8 o   37.479   4.7396   15.129   3.0339   14.524   3.5088   16.922   6.0389   37.177   4.7191   37.781   8.2210 -0.6046448 9.479217 
1 1 1   22   21    9 o   67.192   2.8240   47.867   3.6969   54.200   4.9475   39.860   5.5628   72.664   3.4044   61.719   4.5066 10.94527 5.647915 
1 1 1   22   21   10 o   11.316   3.6598  -1.6529   1.9012  -0.6220   2.5707  -2.8974   2.8244   12.005   5.3309   10.627   5.0157 1.377973 7.319551 
1 1 1   22   21   11 o   30.107   5.0074   10.694   2.8334   11.305   3.3710   9.2224   5.2301   32.592   5.1715   27.621   8.5763 4.970804 10.01486 
1 1 1   22   21   12 o   19.430   4.3588   3.7269   2.5320   7.4347   3.0419  -4.6372   4.5687   25.645   6.0261   13.214   6.2995 12.43098 8.717630 
1 1 1   22   21   13 o   26.097   4.7225   7.7535   2.5212   5.5954   3.4128   10.346   3.7407   22.093   6.9416   30.101   6.4050 -8.008026 9.445101 
1 1 1   22   21   14 o   23.376   5.1373   6.5091   2.7403   4.3572   4.3992   7.8736   3.5030   20.687   7.8007   26.066   6.6871 -5.379860 10.27466 
1 1 1   22   21   15 o   42.768   3.7405   19.617   3.1872   20.240   4.7454   19.105   4.3018   43.275   5.4829   42.262   5.0894 1.012280 7.480944 
1 1 1   22   21   16 o   36.563   4.0629   14.431   2.9475   13.258   3.8826   16.026   4.5284   34.931   5.5576   38.196   5.9279 -3.264893 8.125711 
1 1 1   22   21   17 o   36.526   5.0063   14.472   3.3701   11.814   4.0912   20.085   5.9440   31.914   6.6305   41.138   7.5027 -9.223209 10.01270 
1 1 1   22   21   18 o   21.993   5.0886   5.6549   2.5355   5.7176   3.1831   5.5461   4.1940   22.111   6.6561   21.875   7.6988 0.2367649 10.17719 
1 1 1   22   21   19 f   26.368   5.0801   8.4512   2.5949   8.6122   3.0458   8.0249   4.9556   27.499   5.7269   25.237   8.3925 2.261990 10.16022 
1 1 1   22   21   20 o   24.474   4.4424   7.2490   2.2597   9.1066   3.0356   4.9401   3.3843   28.341   5.5533   20.607   6.9355 7.734070 8.884853 
1 1 1   22   21   21 o   21.569   4.4556   5.4955   2.0271   5.7461   2.6071   5.1125   3.2234   22.278   5.7966   20.860   6.7681 1.417858 8.911123 
1 1 1   22   21   22 o   13.235   3.9085   0.8488   1.7140   1.4684   2.0933  -0.4118   2.9857   13.579   5.3139   12.892   5.7331 0.6864309 7.817023 
1 1 1   22   21   23 o   26.424   4.8645   8.8901   2.2420   9.2551   2.4478   6.9889   5.5859   29.454   4.1553   23.395   8.7971 6.059019 9.729073 
1 1 1   22   21   24 o   40.090   5.2426   20.257   3.8492   20.960   4.7607   18.931   6.5411   43.048   5.5295   37.132   8.9086 5.916496 10.48519 
1 1 1   22   21   25 f   18.757   5.3672   3.7127   2.8356   1.3881   6.7019   4.2196   3.1295   18.639   8.4266   18.874   6.6497 -0.2345772 10.73433 
1 1 1   22   21   26 o   21.988   5.6157   5.5900   2.9785   4.2947   3.5744   8.5330   5.3879   19.209   7.0723   24.768   8.7252 -5.558802 11.23144 
1 1 1   22   21   27 o   14.685   4.4388   1.0309   2.3418  -0.0919   3.2226   2.2873   3.4089   13.274   5.9279   16.096   6.6084 -2.822102 8.877527 
1 1 1   22   21   28 o   15.185   4.3928   0.1193   2.4223   5.0064   3.6416  -3.7590   3.2440   19.805   7.1532   10.565   5.1008 9.240172 8.785613 
1 1 1   22   21   29 o   27.785   4.9656   9.6038   2.7782   13.791   4.4211   6.8714   3.5715   32.779   6.9547   22.791   7.0893 9.987934 9.931113 
1 1 1   22   21   30 f   22.264   5.4272   7.0968   3.0199   8.6432   4.1318   5.3232   4.4249   24.674   7.6151   19.854   7.7348 4.820705 10.85437 
1 1 1   22   22    0 o   41.951   3.2547   18.634   3.7807   18.634   3.7807   18.634   3.7807   41.951   4.6029   41.951   4.6029 -0.000000 0.000000 
1 1 1   22   22    1 o   23.149   4.7333   6.2444   2.3580   7.2798   3.0002   4.5717   3.8135   25.503   5.9797   20.795   7.3391 4.707653 9.466681 
1 1 1   22   22    2 o   30.729   5.1221   11.453   2.9405   8.8111   5.6011   12.458   3.4548   27.138   8.9223   34.319   5.0334 -7.180634 10.24416 
1 1 1   22   22    3 o   22.129   4.7492   5.8568   2.4171   2.3280   4.4264   7.3562   2.8853   18.538   7.5572   25.720   5.7541 -7.181704 9.498484 
1 1 1   22   22    4 o   21.369   5.1549   4.7793   2.4202   5.2236   4.7858   4.6266   2.8054   22.295   8.1858   20.442   6.2679 1.852327 10.30989 
1 1 1   22   22    5 o   48.439   2.9763   24.428   2.8681   21.355   4.0056   27.660   4.1086   45.209   4.4301   51.669   3.9759 -6.459126 5.952608 
1 1 1   22   22    6 f   19.557   4.7807   4.1351   2.2506   4.8908   2.6309   2.0735   4.3454   20.952   5.9812   18.161   7.4596 2.790863 9.561408 
1 1 1   22   22    7 o   29.912   4.2363   10.598   2.4396   13.962   3.2384   6.1839   3.7096   36.544   4.4308   23.281   7.2218 13.26325 8.472666 
1 1 1   22   22    8 f   34.370   3.6936   12.754   2.4488   15.064   3.5027   10.546   3.4247   37.859   4.6260   30.881   5.7594 6.978550 7.387196 
1 1 1   22   22    9 o   23.326   4.3215   6.1653   2.0468   6.7043   2.8842   5.6185   2.9051   24.384   5.9569   22.268   6.2622 2.115406 8.642903 
1 1 1   22   22   10 o   39.133   3.7493   16.153   2.8074   15.468   3.4706   17.449   4.7751   38.317   4.5288   39.949   5.9765 -1.632351 7.498608 
1 1 1   22   22   11 o   17.412   4.6003   2.6726   2.3650   4.5538   2.8981  -1.0770   4.0916   20.176   6.4047   14.649   6.6053 5.526898 9.200606 
1 1 1   22   22   12 o   37.969   3.3421   15.017   2.5139   18.163   3.8273   12.630   3.3340   41.457   4.6160   34.481   4.8345 6.975967 6.684275 
1 1 1   22   22   13 o   19.589   4.7739   3.8950   2.3762   5.9891   3.4192   1.9388   3.3047   22.769   6.9074   16.408   6.5917 6.360844 9.547870 
1 1 1   22   22   14 f   16.947   4.9641   1.5447   2.5301   2.8964   4.7170   0.9987   2.9979   19.202   7.8101   14.692   6.1295 4.509632 9.928157 
1 1 1   22   22   15 o   34.800   5.1370   15.458   3.3298   10.451   5.7081   18.041   4.0996   28.593   8.9762   41.008   4.9985 -12.41478 10.27408 
1 1 1   22   22   16 o   17.096   4.9853   1.6698   2.6076   0.8114   3.1735   3.4540   4.5753   14.688   6.2257   19.504   7.7882 -4.816136 9.970682 
1 1 1   22   22   17 o   25.700   5.1556   7.7458   2.6444   7.2359   3.2095   8.8235   4.6661   24.846   6.4160   26.554   8.0720 -1.707819 10.31125 
1 1 1   22   22   18 o   17.391   4.4686   1.8299   2.0451  -0.1574   2.4692   6.1718   3.6497   12.102   5.3136   22.679   7.1862 -10.57681 8.937297 
1 1 1   22   22   19 o   30.107   4.0832   10.410   2.3783   7.0614   3.3276   13.907   3.4004   24.302   6.6539   35.911   4.7344 -11.60876 8.166346 
1 1 1   22   22   20 o   17.189   4.1283   2.6325   1.8051   0.7541   2.3430   5.3762   2.8316   12.957   5.4130   21.420   6.2347 -8.462798 8.256650 
1 1 1   22   22   21 o   41.747   3.2262   18.811   2.6637   15.658   3.7369   22.067   3.7979   37.934   4.9255   45.559   4.1681 -7.625153 6.452365 
1 1 1   22   22   22 o   40.791   3.4678   15.835   2.5469   13.093   2.9299   24.316   5.1523   34.997   4.1859   46.585   5.5300 -11.58788 6.935615 
1 1 1   22   22   23 o   21.163   5.2513   5.4358   2.6398   5.1943   3.2123   5.9382   4.6328   20.629   6.7569   21.697   8.0405 -1.068449 10.50266 
1 1 1   22   22   24 o   25.654   5.0928   7.1558   2.6455   13.239   4.8377   4.5604   3.1598   31.855   7.6733   19.454   6.6982 12.40051 10.18552 
1 1 1   22   22   25 o   20.510   5.4655   4.2027   2.6754   7.8478   5.5292   3.0883   3.0571   23.894   8.7961   17.125   6.4896 6.768806 10.93096 
1 1 1   22   22   26 o   53.022   5.8997   42.017   4.3937   28.481   9.3683   45.834   4.9748   40.751   11.168   65.294   3.8095 -24.54297 11.79946 
1 1 1   22   22   27 o   48.681   4.4453   28.374   4.3003   25.240   5.7126   32.474   6.5327   45.660   6.2556   51.703   6.3176 -6.042583 8.890679 
1 1 1   22   22   28 o   30.656   4.9109   12.006   2.8615   12.459   4.7308   11.745   3.5933   30.187   7.7870   31.126   5.9859 -0.9388847 9.821815 
1 1 1   22   22   29 o   14.887   4.5630   1.2777   2.4403   1.7827   3.9853   0.9747   3.0867   15.833   6.8499   13.942   6.0301 1.890739 9.125943 
1 1 1   22   23    0 o   12.368   5.0695   2.1597   2.8402   2.1597   2.8402   2.1597   2.8402   12.368   7.1694   12.368   7.1694 -0.000000 0.000000 
1 1 1   22   23    1 o   26.082   4.6182   7.5481   2.3850   6.3864   3.1020   9.2276   3.7298   23.731   6.3921   28.433   6.6674 -4.702484 9.236495 
1 1 1   22   23    2 o   36.855   3.2680   14.285   2.4052   14.748   3.3511   13.794   3.4542   37.530   4.4645   36.181   4.7736 1.349213 6.535964 
1 1 1   22   23    3 o   15.294   4.5267   1.0662   2.1524   0.9616   4.0294   1.1080   2.5461   16.493   7.0041   14.095   5.7363 2.398347 9.053369 
1 1 1   22   23    4 o   16.339   4.8234   0.3280   2.3838   3.9669   4.6683  -0.9556   2.7725   20.558   7.9580   12.120   5.4527 8.438389 9.646853 
1 1 1   22   23    5 o   70.731   2.6087   51.739   3.6893   52.752   5.1975   50.709   5.2376   71.462   3.6365   70.000   3.7412 1.462311 5.217340 
1 1 1   22   23    6 o   18.902   4.4466   3.8677   1.9793   3.3308   2.8965   4.3380   2.7109   18.039   6.3931   19.764   6.1821 -1.725185 8.893242 
1 1 1   22   23    7 o   45.835   2.9460   21.959   2.6993   22.313   3.8890   21.630   3.7496   46.169   4.2117   45.501   4.1204 0.6681938 5.892030 
1 1 1   22   23    8 o   61.805   2.7212   39.669   3.3602   42.245   4.8279   37.248   4.6797   63.789   3.7843   59.822   3.9114 3.967041 5.442399 
1 1 1   22   23    9 o   97.191   2.5403   97.705   4.9376   96.234   6.9492   99.204   7.0170   96.443   3.6027   97.939   3.5823 -1.495323 5.080612 
1 1 1   22   23   10 o   16.113   4.5434   1.9513   2.1943   2.8809   2.5705  -0.5461   4.2133   16.929   6.0202   15.298   6.8064 1.630965 9.086770 
1 1 1   22   23   11 o   19.801   4.4593   4.0493   2.0553   6.3128   3.1371   2.3472   2.7204   23.417   6.4824   16.186   6.1252 7.231073 8.918504 
1 1 1   22   23   12 o   44.971   3.2160   21.241   2.8599   25.934   4.2213   17.258   3.8882   49.689   4.2478   40.253   4.8297 9.436138 6.431942 
1 1 1   22   23   13 o   26.859   4.6110   8.3929   2.4571   9.1324   3.4675   7.6471   3.4823   28.172   6.3117   25.545   6.7237 2.626953 9.222027 
1 1 1   22   23   14 o   17.841   4.7463   2.9590   2.4517   4.6315   3.1341   0.3218   3.9356   20.216   6.6742   15.467   6.7500 4.749413 9.492518 
1 1 1   22   23   15 o   21.633   5.5474   5.3540   3.1754   3.4384   4.9913   6.6565   4.1157   19.776   8.0373   23.490   7.6483 -3.713692 11.09477 
1 1 1   22   23   16 o   19.915   4.7726   4.3191   2.5934   7.0009   3.3199   0.1202   4.1540   24.293   6.6438   15.538   6.8536 8.754930 9.545263 
1 1 1   22   23   17 o   42.927   3.0282   19.434   2.5660   18.631   3.3428   20.587   4.0037   42.032   3.9765   43.822   4.5681 -1.790661 6.056386 
1 1 1   22   23   18 o   20.547   4.6044   4.7385   2.1524   3.3925   2.8596   6.4977   3.2692   17.786   6.3473   23.308   6.6718 -5.521101 9.208754 
1 1 1   22   23   19 o   21.765   4.5172   5.3128   2.0782   4.0856   2.6613   7.2306   3.3269   18.939   6.1501   24.590   6.6180 -5.650606 9.034496 
1 1 1   22   23   20 o   18.420   4.9337   3.2037   2.3631   5.0014   4.1854   2.3624   2.8632   20.773   7.6523   16.067   6.2297 4.705256 9.867480 
1 1 1   22   23   21 o   27.576   3.8029   8.3889   2.0405   5.9931   2.6895   11.638   3.1322   22.525   5.8999   32.627   4.8000 -10.10200 7.605880 
1 1 1   22   23   22 o   20.427   5.1378   3.8377   2.2637   2.5916   2.5468   8.5268   4.9403   15.898   5.9475   24.956   8.3795 -9.058044 10.27563 
1 1 1   22   23   23 o   15.848   4.2108   2.3925   1.7664   1.7603   2.2221   3.4777   2.9113   14.087   5.4828   17.609   6.3923 -3.521385 8.421561 
1 1 1   22   23   24 o   20.902   5.2541   5.2758   2.5551   5.4802   5.1159   5.2078   2.9493   21.138   8.2996   20.665   6.4451 0.4726620 10.50826 
1 1 1   22   23   25 o   21.130   5.3921   5.6976   2.8441   7.1112   4.6972   4.8794   3.5736   22.576   8.1272   19.684   7.0885 2.891600 10.78413 
1 1 1   22   23   26 o   17.389   5.3234   1.1073   2.5323   7.2902   6.4183  -0.0325   2.7558   22.323   9.1002   12.454   5.5263 9.869132 10.64672 
1 1 1   22   23   27 o   30.120   5.0027   12.252   3.0222   9.4977   4.8590   13.989   3.8596   25.611   8.3096   34.628   5.5729 -9.016657 10.00539 
1 1 1   22   23   28 o   17.050   5.1366   2.0543   3.2677  -1.3400   4.6853   5.2690   4.5597   14.251   6.6599   19.848   7.8221 -5.597594 10.27320 
1 1 1   22   24    0 o   16.216   6.1320   4.2790   3.7972   4.2790   3.7972   4.2790   3.7972   16.216   8.6720   16.216   8.6720 -0.000000 0.000000 
1 1 1   22   24    1 f   14.557   4.2501   1.0059   2.0315   0.1581   2.8954   1.8280   2.8512   13.523   5.8444   15.590   6.1723 -2.067356 8.500262 
1 1 1   22   24    2 o   41.442   4.0146   18.751   3.0918   18.301   5.4113   18.969   3.7673   40.433   6.6918   42.452   4.4371 -2.019604 8.029160 
1 1 1   22   24    3 o   65.287   3.2253   43.386   3.9787   50.018   7.0520   40.289   4.8189   68.335   5.1598   62.240   3.8713 6.095264 6.450636 
1 1 1   22   24    4 o   20.128   5.0782   4.4034   2.6639   1.4838   4.8558   5.6604   3.1861   18.031   7.6741   22.224   6.6530 -4.192825 10.15647 
1 1 1   22   24    5 f   63.752   3.3756   42.414   3.9585   44.938   7.2317   41.334   4.7300   64.383   5.6161   63.121   3.7468 1.261852 6.751264 
1 1 1   22   24    6 o   32.260   3.7066   11.117   2.3851   11.893   3.5342   10.468   3.2321   33.259   5.3132   31.261   5.1696 1.997589 7.413143 
1 1 1   22   24    7 o   61.697   2.7130   39.609   3.3377   43.228   4.7394   36.047   4.7013   64.596   3.6684   58.797   3.9979 5.799683 5.425927 
1 1 1   22   24    8 o   23.996   4.5242   6.6261   2.2152   7.0618   3.1210   6.1837   3.1446   24.820   6.2792   23.171   6.5150 1.649208 9.048393 
1 1 1   22   24    9 o   13.753   4.2617  -0.8478   2.0626  -2.0057   2.4426   2.0294   3.8503   10.273   4.8040   17.233   7.0406 -6.959607 8.523399 
1 1 1   22   24   10 o   47.366   3.0579   23.515   2.8679   28.319   4.2083   19.349   3.9189   52.011   4.0456   42.720   4.5866 9.290413 6.115890 
1 1 1   22   24   11 o   23.251   4.7108   6.3036   2.3159   5.4734   3.2465   7.1637   3.3045   21.736   6.7587   24.766   6.5642 -3.030266 9.421675 
1 1 1   22   24   12 o   15.773   4.5863   1.2956   2.2744   0.3644   2.8774   2.8464   3.7131   13.620   5.8554   17.925   7.0605 -4.305092 9.172543 
1 1 1   22   24   13 o   35.043   4.7355   15.921   3.0400   20.116   3.8450   8.9255   4.9648   43.516   4.4180   26.570   8.3773 16.94539 9.470918 
1 1 1   22   24   14 o   19.142   5.0082   3.9064   2.5470   4.5053   3.2378   2.9339   4.1256   19.923   6.7837   18.360   7.3695 1.563419 10.01634 
1 1 1   22   24   15 o   47.064   3.7602   23.733   3.2968   25.914   5.9118   22.749   3.9717   47.872   6.1746   46.256   4.2932 1.616146 7.520457 
1 1 1   22   24   16 o   23.087   4.5407   6.3119   2.3216   3.5490   3.3157   8.9693   3.2518   18.362   6.8027   27.812   6.0164 -9.449625 9.081460 
1 1 1   22   24   17 o   21.835   5.7310   5.5217   3.0703   4.4381   6.6262   5.8180   3.4647   21.630   9.0734   22.041   7.0035 -0.4104614 11.46193 
1 1 1   22   24   18 o   35.712   3.6458   14.053   2.5674   14.531   3.4085   13.427   3.9034   36.714   4.6420   34.709   5.6230 2.004921 7.291524 
1 1 1   22   24   19 o   21.654   4.6196   5.0040   2.1443   3.3057   2.6453   8.2587   3.6619   17.373   6.1143   25.934   6.9267 -8.560841 9.239253 
1 1 1   22   24   20 o   25.546   4.3498   7.4732   2.1239   6.5608   2.6289   9.1880   3.6039   23.677   5.6270   27.416   6.6347 -3.739286 8.699590 
1 1 1   22   24   21 f   13.925   4.2515   0.9622   1.8556   1.2805   2.0593  -0.4125   4.2796   13.028   5.2159   14.821   6.7154 -1.793690 8.503072 
1 1 1   22   24   22 o   18.159   4.6387   3.0766   2.2213   6.2280   3.5932   1.1274   2.8259   22.202   7.1401   14.116   5.9235 8.086644 9.277308 
1 1 1   22   24   23 o   20.044   4.2098   4.6680   1.7240   4.3730   2.0883   5.2995   3.0553   19.355   5.2586   20.733   6.5756 -1.378572 8.419688 
1 1 1   22   24   24 o   24.816   5.3866   8.2741   2.8319   8.9850   4.9214   7.9221   3.4626   24.868   8.3634   24.763   6.7909 0.1054192 10.77325 
1 1 1   22   24   25 o   19.175   5.1369   3.5620   2.5850   7.7523   4.7025   1.7476   3.0944   23.326   8.1578   15.024   6.2451 8.301942 10.27380 
1 1 1   22   24   26 o   23.216   5.9209   1.5510   3.1878   20.051   7.7712  -2.1919   3.4955   34.408   10.409   12.024   5.6472 22.38330 11.84186 
1 1 1   22   24   27 o   40.486   3.9861   18.770   3.1437   23.057   5.2143   16.321   3.9403   43.565   5.9845   37.407   5.2669 6.157879 7.972115 
1 1 1   22   25    0 o   54.640   4.1910   32.255   6.3432   32.255   6.3432   32.255   6.3432   54.640   5.9270   54.640   5.9270 -0.000000 0.000000 
1 1 1   22   25    1 f   34.936   4.4149   12.588   2.9164   18.579   4.9903   9.4810   3.5940   41.105   6.0701   28.768   6.4123 12.33716 8.829734 
1 1 1   22   25    2 o   15.349   4.6540   0.9386   2.2131  -0.2074   4.8833   1.2348   2.4827   16.613   7.3659   14.086   5.6907 2.526781 9.308054 
1 1 1   22   25    3 f   23.430   4.4688   6.2710   2.1258   6.5164   3.2495   6.0874   2.8107   23.734   6.6065   23.126   6.0194 0.6072788 8.937517 
1 1 1   22   25    4 o   16.269   4.8556   0.5745   2.2118   3.7743   4.9642  -0.2181   2.4706   20.395   8.1223   12.142   5.3231 8.253394 9.711227 
1 1 1   22   25    5 o   29.903   4.9419   10.433   2.7308   9.9869   5.1515   10.607   3.2205   28.370   8.4530   31.436   5.1223 -3.066265 9.883880 
1 1 1   22   25    6 o   15.053   4.2745   1.5529   1.9664   1.2345   2.7399   1.8911   2.8238   14.520   5.9368   15.585   6.1513 -1.065288 8.548982 
1 1 1   22   25    7 o   18.682   4.3150   3.6156   1.9730   1.6814   2.7514   5.6632   2.8308   15.154   6.0431   22.211   6.1609 -7.057642 8.629902 
1 1 1   22   25    8 o   17.536   4.7174   2.9407   2.2659   3.6025   2.7247   1.4570   4.0799   18.248   6.2231   16.824   7.0914 1.424534 9.434720 
1 1 1   22   25    9 o   30.519   5.9225   11.192   3.2799   10.807   3.6932   12.627   7.1359   30.681   6.2355   30.358   10.071 0.3238964 11.84499 
1 1 1   22   25   10 o   21.970   5.1897   5.7749   2.7101   6.6582   3.3474   4.0947   4.6168   23.732   6.7377   20.209   7.8952 3.522951 10.37934 
1 1 1   22   25   11 o   13.858   4.3802  -0.4102   2.3811  -0.1921   2.9353  -0.8299   4.0719   13.095   5.7707   14.620   6.5911 -1.524772 8.760324 
1 1 1   22   25   12 o   33.125   4.6658   12.445   2.8829   11.327   3.5831   14.498   4.8547   31.508   5.9041   34.742   7.2263 -3.233997 9.331520 
1 1 1   22   25   13 o   16.697   4.4843   2.6633   2.0702   2.9903   2.9136   2.3300   2.9421   17.193   6.3754   16.201   6.3080 0.9918690 8.968675 
1 1 1   22   25   14 o   42.844   4.5974   22.026   3.5892   29.502   4.9839   13.971   5.1731   52.269   4.7675   33.419   7.8622 18.85017 9.194796 
1 1 1   22   25   15 o   32.253   3.9775   11.792   2.4625   14.606   3.5055   9.0510   3.4601   36.777   4.7659   27.730   6.3694 9.047337 7.955025 
1 1 1   22   25   16 o   24.156   5.7496   7.4285   3.1218   5.8079   6.6756   7.8821   3.5318   22.755   9.2792   25.558   6.7918 -2.803007 11.49923 
1 1 1   22   25   17 o   23.178   4.6089   6.2833   2.4313   3.0217   3.3733   9.8089   3.5072   17.523   6.7685   28.834   6.2574 -11.31117 9.217799 
1 1 1   22   25   18 o   13.656   3.9658  -0.1869   1.9246  -2.8366   2.5470   3.3393   2.9382   9.7507   4.6614   17.560   6.4172 -7.809693 7.931557 
1 1 1   22   25   19 o   61.215   2.7816   39.785   3.3862   37.767   4.5132   42.385   5.1220   59.594   3.7866   62.836   4.0757 -3.241619 5.563207 
1 1 1   22   25   20 o   45.253   3.6301   20.272   2.9304   17.339   3.3621   29.546   5.9776   40.055   4.1969   50.450   5.9243 -10.39576 7.260201 
1 1 1   22   25   21 o   26.432   4.3021   8.2337   2.1025   8.0339   2.5312   8.6784   3.7761   26.644   4.9356   26.221   7.0477 0.4224625 8.604106 
1 1 1   22   25   22 o   42.980   3.3971   20.438   2.9079   21.927   4.3618   19.247   3.9013   44.268   4.9267   41.693   4.6786 2.574852 6.794208 
1 1 1   22   25   23 o   14.754   3.9642   2.2514   1.6211   2.9000   1.8860   0.4169   3.1719   15.873   5.1774   13.636   6.0045 2.236887 7.928388 
1 1 1   22   25   24 o   12.479   4.1562  -2.5017   2.2361   0.8388   4.4709  -3.6161   2.5823   15.767   7.0133   9.1921   4.4621 6.574436 8.312395 
1 1 1   22   25   25 o   20.792   5.3784   5.8950   2.9868   3.8643   5.2953   6.8425   3.6171   18.936   8.0350   22.648   7.1517 -3.711300 10.75678 
1 1 1   22   25   26 o   27.770   6.1960   10.784   3.1998   15.435   8.3592   9.9855   3.4636   27.543   10.652   27.998   6.3329 -0.4549236 12.39201 
1 1 1   22   26    0 o   52.116   4.2144   29.591   6.0732   29.591   6.0732   29.591   6.0732   52.116   5.9601   52.116   5.9601 -0.000000 0.000000 
1 1 1   22   26    1 o   20.919   6.0152   4.2773   2.9490  -5.9905   12.003   4.9369   3.0423   21.073   10.085   20.764   6.5591 0.3091335 12.03036 
1 1 1   22   26    2 o   35.710   3.4694   13.733   2.4471   16.232   3.4878   11.309   3.4342   39.137   4.4559   32.283   5.3190 6.854694 6.938794 
1 1 1   22   26    3 o   19.475   4.6670   4.2034   2.1768   3.6712   3.1076   4.7162   3.0501   18.594   6.6186   20.357   6.5816 -1.762966 9.334014 
1 1 1   22   26    4 f   12.765   3.8906  -0.6177   1.9676  -3.3473   2.8721   1.7965   2.7011   10.330   4.9413   15.200   6.0109 -4.870049 7.781166 
1 1 1   22   26    5 o   16.123   4.8710   1.2442   2.5077   0.2597   5.1419   1.5514   2.8725   17.145   7.5857   15.101   6.1127 2.044189 9.742072 
1 1 1   22   26    6 o   14.243   4.4170  -0.5316   2.6060  -8.9594   5.3963   2.0317   2.9760   12.573   6.1886   15.913   6.3041 -3.340614 8.834095 
1 1 1   22   26    7 o   54.692   6.8607   41.391   4.6313   42.484   4.9752   34.291   12.678   63.637   3.9090   45.747   13.153 17.89052 13.72139 
1 1 1   22   26    8 o   45.451   6.2972   30.120   4.1743   32.283   4.5993   20.014   9.9423   55.275   4.1604   35.628   11.887 19.64687 12.59439 
1 1 1   22   26    9 o   19.408   4.9738   3.9859   2.7532   6.1379   3.3990  -0.1197   4.6947   22.697   6.8873   16.119   7.1778 6.578590 9.947604 
1 1 1   22   26   10 o   27.295   4.7182   8.8667   2.5572   8.4898   3.5812   9.2588   3.6526   26.664   6.7145   27.926   6.6302 -1.261370 9.436327 
1 1 1   22   26   11 o   25.232   4.9735   7.7113   2.6071   8.4458   3.7641   7.0340   3.6144   26.383   7.0119   24.081   7.0552 2.302019 9.946972 
1 1 1   22   26   12 o   38.876   3.6745   16.548   2.8312   16.536   4.2864   16.557   3.7708   38.628   5.5483   39.124   4.8191 -0.4961395 7.348967 
1 1 1   22   26   13 o   23.163   4.7688   6.4248   2.3396   6.4847   3.4066   6.3713   3.2186   23.222   6.8640   23.103   6.6221 0.1186886 9.537696 
1 1 1   22   26   14 o   17.204   4.3530   2.7739   2.1535   5.1184   2.8409  -0.3933   3.3020   20.885   6.2883   13.523   6.0208 7.362143 8.705900 
1 1 1   22   26   15 o   44.191   3.1066   20.762   2.7329   18.749   3.6647   23.285   4.1021   41.807   4.3829   46.574   4.4038 -4.767502 6.213151 
1 1 1   22   26   16 o   18.263   4.8229   3.5760   2.4787   1.3656   4.0396   4.9109   3.1392   16.242   6.9587   20.284   6.6796 -4.041119 9.645777 
1 1 1   22   26   17 o   15.607   4.3847   1.7930   2.1738  -0.2016   3.1330   3.6448   3.0187   13.209   5.8733   18.005   6.5119 -4.796857 8.769300 
1 1 1   22   26   18 o   22.099   4.3697   5.7585   2.1166   3.4087   2.8679   8.5697   3.1369   17.454   6.3437   26.744   6.0113 -9.290453 8.739471 
1 1 1   22   26   19 o   28.813   4.6309   10.239   2.5334   10.647   3.0907   9.4020   4.4227   30.960   4.9914   26.666   7.8016 4.294363 9.261703 
1 1 1   22   26   20 o   39.434   3.1988   16.902   2.4780   16.465   3.2054   17.552   3.9065   39.105   4.0984   39.762   4.9124 -0.6569405 6.397537 
1 1 1   22   26   21 o   35.810   3.4598   13.725   2.3808   12.011   2.9215   17.115   4.1080   33.008   4.4254   38.612   5.3195 -5.604198 6.919670 
1 1 1   22   26   22 o   22.298   4.5448   6.2575   2.6062   0.9910   3.8550   10.691   3.5369   15.152   6.6460   29.444   6.2008 -14.29227 9.089506 
1 1 1   22   26   23 o   46.082   4.0911   24.904   3.4513   25.039   6.1753   24.842   4.1619   44.689   6.9092   47.476   4.3832 -2.787750 8.182289 
1 1 1   22   26   24 o   22.432   5.2296   7.1794   2.9367   4.0083   4.9524   8.8993   3.6472   18.819   7.8664   26.044   6.8931 -7.225206 10.45919 
1 1 1   22   27    0 o   48.570   6.3949   28.352   7.9230   28.352   7.9230   28.352   7.9230   48.570   9.0438   48.570   9.0438 -0.000000 0.000000 
1 1 1   22   27    1 o   58.669   3.3372   37.049   3.8648   36.126   5.9026   37.743   5.1132   57.676   5.1171   59.662   4.2851 -1.986725 6.674338 
1 1 1   22   27    2 o   53.446   3.2586   30.911   3.4115   32.761   4.4971   28.403   5.2357   55.762   4.0324   51.131   5.1200 4.631649 6.517241 
1 1 1   22   27    3 o   40.459   3.6700   17.349   2.9291   14.667   3.7931   21.310   4.6099   36.706   5.1669   44.212   5.2134 -7.505428 7.340063 
1 1 1   22   27    4 o   69.039   3.0884   51.168   4.1749   53.415   5.4673   48.026   6.4659   71.352   3.8312   66.727   4.8451 4.625618 6.176803 
1 1 1   22   27    5 o   13.807   4.2191  -0.4045   2.1386  -2.0313   2.7180   2.2399   3.4652   10.866   5.0760   16.747   6.7406 -5.880526 8.438119 
1 1 1   22   27    6 o   19.429   6.1936   0.8339   4.4891   0.3732   5.1877   2.2072   8.9562   17.121   7.5916   21.736   9.7884 -4.614450 12.38729 
1 1 1   22   27    7 o   26.352   5.5676   8.5539   3.5650   3.3276   5.0871   13.597   4.9973   19.566   8.0596   33.137   7.6834 -13.57173 11.13520 
1 1 1   22   27    8 o   23.250   5.0489   6.6586   2.6387   5.0366   4.0502   7.8547   3.4781   20.903   7.5446   25.597   6.7116 -4.693672 10.09780 
1 1 1   22   27    9 o   26.876   4.8247   8.4813   2.6397   11.525   3.9913   6.1148   3.5193   31.221   6.5959   22.531   7.0431 8.690521 9.649455 
1 1 1   22   27   10 o   44.166   3.5115   21.157   3.0752   21.526   4.6711   20.874   4.0856   44.280   5.2745   44.052   4.6372 0.2273140 7.023088 
1 1 1   22   27   11 o   39.100   3.6779   16.321   2.8305   20.948   4.3867   13.019   3.7051   43.855   5.0013   34.345   5.3939 9.510025 7.355738 
1 1 1   22   27   12 o   18.112   4.3606   3.0740   2.1508   0.0466   3.0144   6.2133   3.0696   13.400   5.8774   22.824   6.4432 -9.423128 8.721156 
1 1 1   22   27   13 o   17.690   4.6265   3.3293   2.1578   3.5815   2.7770   2.9451   3.4281   17.939   6.2694   17.442   6.8055 0.4968452 9.253050 
1 1 1   22   27   14 o   33.079   3.8185   12.429   2.4325   12.951   3.2469   11.761   3.6725   34.458   4.7113   31.699   6.0107 2.758919 7.637056 
1 1 1   22   27   15 o   20.108   4.5046   4.8922   2.0433   5.3335   2.7346   4.3344   3.0746   21.062   6.1258   19.153   6.6060 1.908953 9.009201 
1 1 1   22   27   16 o   19.899   5.0192   4.8255   2.5071   4.4467   4.0350   5.0638   3.1997   19.498   7.4359   20.300   6.7436 -0.8028278 10.03841 
1 1 1   22   27   17 o   24.392   4.4296   7.4934   2.2736   9.6169   3.0530   4.8495   3.4066   28.802   5.4969   19.982   6.9476 8.820862 8.859174 
1 1 1   22   27   18 o   17.548   4.8757   3.1245   2.5213   3.7797   3.2756   2.1722   3.9493   18.298   6.7649   16.797   7.0232 1.501272 9.751378 
1 1 1   22   27   19 o   13.116   4.0037  -0.0328   2.0221  -2.0374   2.8071   2.1293   2.9154   10.821   5.0783   15.410   6.1909 -4.588888 8.007309 
1 1 1   22   27   20 o   30.347   3.8777   10.784   2.2724   10.700   2.9980   10.897   3.4836   30.801   4.8667   29.892   6.0384 0.9092712 7.755443 
1 1 1   22   27   21 f   13.412   3.8680   1.2630   1.7119   2.3046   2.0238  -1.3558   3.2091   14.699   5.3304   12.126   5.6065 2.572861 7.735987 
1 1 1   22   27   22 o   34.497   5.2538   16.509   3.4102   13.052   5.8778   18.264   4.1870   29.119   9.1021   39.876   5.2500 -10.75753 10.50765 
1 1 1   22   27   23 o   14.008   4.4497   0.1876   2.3181   1.3089   4.4833  -0.2215   2.7082   15.945   7.0653   12.071   5.4112 3.874252 8.899443 
1 1 1   22   28    0 o   39.560   3.8972   16.914   4.2610   16.914   4.2610   16.914   4.2610   39.560   5.5115   39.560   5.5115 -0.000000 0.000000 
1 1 1   22   28    1 o   99.008   4.6862  105.591   9.2794  105.591   9.2794  ?   ?    99.008   4.6862  ?   ?       ?      ? 
1 1 1   22   28    2 o   24.517   4.9333   7.0975   2.6759   4.2271   3.6658   10.371   3.9149   19.580   7.1666   29.455   6.7816 -9.874380 9.866635 
1 1 1   22   28    3 o   26.057   4.8130   8.3172   2.5362   7.2034   3.9908   9.0719   3.2849   24.159   7.4897   27.954   6.0467 -3.794868 9.625909 
1 1 1   22   28    4 o   22.230   4.7963   6.1087   2.3801   4.1943   4.0757   7.0995   2.9320   19.767   7.4925   24.692   5.9900 -4.924444 9.592550 
1 1 1   22   28    5 o   15.125   4.5746   0.6741   2.3027  -0.0000   2.7868   2.1248   4.0882   12.936   5.6625   17.314   7.1863 -4.377638 9.149173 
1 1 1   22   28    6 o   19.953   5.0567   4.2928   2.8729   6.8416   3.6420   0.0947   4.6741   23.722   7.1155   16.183   7.1870 7.539246 10.11347 
1 1 1   22   28    7 o   25.303   6.1043   7.6947   3.4255   10.207   6.4921   6.7253   4.0326   27.232   9.5792   23.374   7.5687 3.858191 12.20850 
1 1 1   22   28    8 o   32.979   4.4597   12.696   2.8350   12.551   4.0123   12.840   4.0063   32.755   6.3513   33.202   6.2622 -0.4469643 8.919301 
1 1 1   22   28    9 o   25.589   4.9778   8.1183   2.6895   6.2312   3.9093   9.8142   3.7059   22.529   7.4540   28.648   6.5994 -6.119684 9.955637 
1 1 1   22   28   10 o   18.239   4.6525   3.5675   2.2016   2.5756   3.0362   4.6674   3.1972   16.533   6.4142   19.945   6.7411 -3.411217 9.305023 
1 1 1   22   28   11 o   24.915   4.6915   7.6584   2.3587   8.0706   3.0031   6.9948   3.8106   26.239   5.8706   23.591   7.3197 2.647898 9.383001 
1 1 1   22   28   12 o   16.749   4.5742   2.7203   2.2394   3.7510   2.9497   1.3180   3.4406   18.180   6.4506   15.319   6.4872 2.860948 9.148453 
1 1 1   22   28   13 o   13.825   4.2224   0.6200   2.1333   0.6974   2.9486   0.5349   3.0904   13.794   5.9286   13.856   6.0137 -0.6187916E-01 8.444725 
1 1 1   22   28   14 o   25.075   4.6001   6.9609   2.3421   4.3577   2.9009   11.834   3.9690   19.087   6.4211   31.063   6.5887 -11.97553 9.200116 
1 1 1   22   28   15 o   30.761   4.1332   11.328   2.4220   12.748   3.1839   9.3775   3.7312   34.088   4.6702   27.435   6.8208 6.652832 8.266406 
1 1 1   22   28   16 o   16.988   4.5376   3.0471   2.1096   3.2673   2.8465   2.7787   3.1421   17.252   6.3151   16.724   6.5175 0.5271225 9.075171 
1 1 1   22   28   17 o   26.460   5.6510   8.7454   3.4059   15.174   5.4990   4.7446   4.3381   33.153   8.3036   19.767   7.6673 13.38575 11.30208 
1 1 1   22   28   18 o   18.458   4.6498   3.9401   2.4454   0.4918   3.7934   6.3919   3.1987   14.620   6.4859   22.296   6.6644 -7.676710 9.299509 
1 1 1   22   28   19 o   26.559   4.7035   8.9632   2.5298   11.240   3.6893   6.9426   3.4757   30.107   6.3275   23.010   6.9610 7.097244 9.407052 
1 1 1   22   28   20 o   21.870   4.7778   6.2109   2.3124   6.6748   3.0773   5.6093   3.5047   22.956   6.4418   20.784   7.0578 2.171965 9.555556 
1 1 1   22   28   21 o   28.176   4.2718   9.5766   2.2825   8.8402   2.8963   10.784   3.7081   27.184   5.5192   29.167   6.5216 -1.982801 8.543613 
1 1 1   22   29    0 o   18.265   6.0434   5.4450   3.4651   5.4450   3.4651   5.4450   3.4651   18.265   8.5466   18.265   8.5466 -0.000000 0.000000 
1 1 1   22   29    1 o   24.009   4.8691   7.0480   2.4818   7.9254   3.3894   6.0338   3.6440   25.724   6.5651   22.294   7.1924 3.429596 9.738113 
1 1 1   22   29    2 o   43.256   5.3214   22.202   4.4586   18.790   5.8081   27.097   6.9569   38.927   7.7351   47.585   7.3100 -8.658596 10.64275 
1 1 1   22   29    3 o   15.456   4.3568   1.4491   2.1836  -0.8708   3.1544   3.5836   3.0257   12.769   5.7765   18.142   6.5235 -5.372888 8.713500 
1 1 1   22   29    4 f   26.829   5.4245   9.4586   3.0640   10.389   3.7241   7.5082   5.3907   29.558   6.4768   24.101   8.7035 5.456936 10.84894 
1 1 1   22   29    5 o   49.766   4.6778   28.429   4.6100   25.477   6.0243   32.600   7.1609   46.908   6.4214   52.623   6.8040 -5.715008 9.355680 
1 1 1   22   29    6 o   26.009   5.5154   8.4544   3.0147   9.8659   4.9738   7.6347   3.7902   27.275   8.3424   24.742   7.2169 2.532888 11.03085 
1 1 1   22   29    7 o   50.206   3.6340   27.039   3.5598   31.859   5.8572   24.215   4.4827   53.300   5.4945   47.111   4.7576 6.189228 7.268033 
1 1 1   22   29    8 o   21.344   5.9776   5.2916   3.2045   1.4009   9.7129   5.7669   3.3946   21.034   9.7364   21.655   6.9375 -0.6200714 11.95515 
1 1 1   22   29    9 o   22.644   5.0085   6.7173   2.6188   4.2850   4.5435   7.9273   3.2046   19.687   7.7925   25.602   6.2944 -5.914356 10.01709 
1 1 1   22   29   10 o   12.076   3.9996  -2.0985   2.2568  -1.2124   3.9527  -2.5271   2.7489   13.746   6.3018   10.406   4.9268 3.339877 7.999147 
1 1 1   22   29   11 o   13.813   4.1337  -1.0754   2.3047  -5.5873   3.2392   3.5503   3.2798   9.7238   4.7891   17.903   6.7391 -8.178899 8.267432 
1 1 1   22   29   12 o   15.253   4.6150   1.2130   2.5028   0.8384   3.7377   1.5174   3.3698   15.147   6.5945   15.359   6.4580 -0.2122602 9.230034 
1 1 1   22   29   13 o   32.313   4.5586   12.416   2.8205   11.202   3.7142   14.071   4.3348   30.553   6.2935   34.072   6.5967 -3.518385 9.117270 
1 1 1   22   29   14 o   23.394   4.9615   6.8581   2.5801   4.8935   3.5498   9.0583   3.7566   20.009   7.0788   26.778   6.9538 -6.768379 9.922975 
1 1 1   22   29   15 o   22.339   4.9033   6.3294   2.4550   4.8708   3.3318   8.0620   3.6311   19.744   6.8703   24.935   6.9976 -5.191093 9.806551 
1 1 1   22   29   16 o   12.296   5.4430   0.0042   2.6520   0.0042   2.6520  ?   ?    12.296   5.4430  ?   ?       ?      ? 
1 1 1   22   29   17 o   34.214   5.5067   17.677   3.6323   11.676   6.7928   20.080   4.2984   26.478   9.7494   41.951   5.1231 -15.47354 11.01347 
1 1 1   22   29   18 o   13.217   4.1412  -0.0532   2.1997   1.1659   3.1927  -1.1550   3.0351   14.476   6.1936   11.958   5.4989 2.517801 8.282479 
1 1 1   22   29   19 o   15.647   4.4377   2.3241   2.1516   3.1106   2.8111   1.2116   3.3433   16.630   6.2432   14.665   6.3084 1.964576 8.875398 
1 1 1   22   29   20 o   10.411   3.4993  -2.6391   1.8511  -3.7129   2.2910  -0.6200   3.1416   8.3519   4.0874   12.470   5.6809 -4.117796 6.998522 
1 1 1   22   30    0 o   10.179   4.6318   0.6791   2.9590   0.6791   2.9590   0.6791   2.9590   10.179   6.5504   10.179   6.5504 -0.000000 0.000000 
1 1 1   22   30    1 o   25.555   4.6920   8.0132   2.4200   7.6534   3.3671   8.3977   3.4805   24.953   6.6318   26.156   6.6393 -1.203127 9.384043 
1 1 1   22   30    2 o   24.699   5.1020   7.7369   2.6761   7.8328   3.8409   7.6464   3.7305   24.810   7.2742   24.588   7.1560 0.2219124 10.20404 
1 1 1   22   30    3 o   32.212   4.8565   11.933   2.8310   10.547   3.3677   15.275   5.2273   30.017   5.8172   34.406   7.7784 -4.388863 9.712984 
1 1 1   22   30    4 o   41.594   4.1346   19.453   3.2577   18.495   3.9880   21.375   5.6477   40.920   4.8729   42.268   6.6809 -1.347301 8.269178 
1 1 1   22   30    5 o   40.413   3.8589   18.303   3.0957   15.609   4.1629   21.637   4.6303   36.969   5.6302   43.857   5.2788 -6.888279 7.717859 
1 1 1   22   30    6 o   40.463   3.8952   18.898   3.0814   20.828   4.1318   16.479   4.6253   43.454   4.7542   37.473   6.1716 5.981632 7.790423 
1 1 1   22   30    7 o   23.665   4.8565   7.1188   2.4379   7.5868   3.2346   6.5033   3.7093   24.808   6.4574   22.522   7.2557 2.286245 9.713025 
1 1 1   22   30    8 o   32.318   4.7364   12.512   3.0157   16.319   4.5577   9.5468   4.0221   37.357   6.1003   27.280   7.2472 10.07706 9.472858 
1 1 1   22   30    9 o   22.791   5.5697   6.7892   3.0967   7.1457   4.3720   6.4303   4.3868   23.302   7.8828   22.280   7.8706 1.021051 11.13934 
1 1 1   22   30   10 o   27.824   4.8350   9.6693   2.7264   12.239   3.8913   7.1916   3.8211   31.962   6.3119   23.686   7.3259 8.276049 9.669991 
1 1 1   22   30   11 o   32.871   4.4914   13.010   2.8712   9.9540   4.0148   16.208   4.1077   27.950   7.1522   37.791   5.4347 -9.841084 8.982792 
1 1 1   22   30   12 o   39.902   3.5728   17.674   2.8127   16.399   3.6439   19.554   4.4244   38.414   4.7429   41.391   5.3446 -2.977097 7.145613 
1 1 1   22   30   13 o   12.971   4.0154   0.0861   2.0541   1.4886   2.7966  -1.5570   3.0270   14.324   5.9444   11.619   5.3999 2.705222 8.030868 
1 1 1   22   30   14 o   28.903   4.2653   10.288   2.4110   11.490   3.2437   8.8048   3.6040   31.730   5.1114   26.075   6.8297 5.654818 8.530594 
1 1 1   22   30   15 o   24.671   6.4691   7.9580   3.3880   7.1631   3.6489   12.929   9.1247   23.231   7.1535   26.112   10.781 -2.881166 12.93825 
1 1 1   22   30   16 o   17.286   4.5917   3.3731   2.1400   3.0314   2.8595   3.8082   3.2267   16.596   6.2801   17.975   6.7004 -1.378805 9.183424 
1 1 1   22   30   17 o   21.860   4.6850   6.1853   2.2269   6.4395   3.0378   5.8900   3.2741   22.459   6.4322   21.261   6.8134 1.198235 9.369940 
1 1 1   22   30   18 o   14.412   4.5409   0.6295   2.5997  -3.0731   5.2109   1.8565   2.9997   13.957   6.6710   14.868   6.1625 -0.9115944 9.081799 
1 1 1   22   31    0 o   9.8456   4.5321   0.4083   2.9507   0.4083   2.9507   0.4083   2.9507   9.8456   6.4093   9.8456   6.4093 -0.000000 0.000000 
1 1 1   22   31    1 o   34.010   3.9948   13.333   2.6579   13.507   3.6853   13.144   3.8370   34.623   5.3219   33.397   5.9590 1.226776 7.989522 
1 1 1   22   31    2 o   30.158   6.0475   12.032   3.5701   11.201   4.2175   14.132   6.7061   29.765   7.1611   30.550   9.7472 -0.7853489 12.09505 
1 1 1   22   31    3 o   35.107   4.3147   14.777   2.8535   12.804   4.4349   16.171   3.7275   31.961   7.1224   38.253   4.8722 -6.291700 8.629424 
1 1 1   22   31    4 f   57.125   3.5803   35.762   3.8257   34.742   4.6438   37.915   6.7494   56.893   4.0812   57.357   5.8836 -0.4645767 7.160511 
1 1 1   22   31    5 o   26.955   4.6982   10.008   2.4747   11.303   2.8371   5.8876   5.0603   32.276   4.3950   21.635   8.3051 10.64101 9.396326 
1 1 1   22   31    6 o   17.389   4.6312   2.9135   2.1819   1.7208   2.7814   4.8218   3.5181   14.826   6.0094   19.953   7.0483 -5.127502 9.262359 
1 1 1   22   31    7 o   16.963   4.4326   2.4741   2.1216   0.2857   2.8008   5.4207   3.2499   13.039   5.6923   20.887   6.7964 -7.848517 8.865272 
1 1 1   22   31    8 o   28.558   4.6511   10.087   2.5997   9.2584   3.5369   11.062   3.8343   27.261   6.5573   29.854   6.5979 -2.593178 9.302179 
1 1 1   22   31    9 o   28.946   4.7642   10.700   2.7081   9.6687   4.0061   11.568   3.6749   27.096   7.2486   30.796   6.1844 -3.699831 9.528316 
1 1 1   22   31   10 o   30.198   4.8437   12.833   3.0478   6.8641   4.8629   16.694   3.9113   22.126   8.2301   38.270   5.1101 -16.14427 9.687488 
1 1 1   22   31   11 o   16.337   4.6514   2.3986   2.3282   3.9381   3.6255   1.3182   3.0373   18.262   7.0247   14.412   6.0988 3.849928 9.302776 
1 1 1   22   31   12 o   29.645   4.4231   11.051   2.5773   13.155   3.4937   8.5388   3.8175   33.941   5.1467   25.348   7.1949 8.592815 8.846162 
1 1 1   22   31   13 o   38.569   3.5878   17.175   2.6990   19.925   3.6958   14.033   3.9510   42.556   4.3422   34.581   5.7126 7.975327 7.175532 
1 1 1   22   31   14 o   13.367   4.1306   0.0328   2.2675   2.0671   2.7408  -4.3800   4.0367   15.020   6.0158   11.714   5.6619 3.305855 8.261162 
1 1 1   22   31   15 o   34.161   3.6735   13.369   2.4959   12.616   3.3277   14.337   3.7736   33.231   5.0069   35.091   5.3768 -1.860229 7.347071 
1 1 1   22   31   16 o   19.715   4.8300   4.8282   2.4475   7.4599   3.6081   2.5851   3.3310   23.365   7.0971   16.064   6.5534 7.300524 9.660038 
1 1 1   22   32    0 o   15.124   5.6789   3.9908   3.2393   3.9908   3.2393   3.9908   3.2393   15.124   8.0311   15.124   8.0311 -0.000000 0.000000 
1 1 1   22   32    1 o   33.217   4.8847   12.761   2.8117   11.541   3.2296   16.582   5.7149   31.937   5.0563   34.496   8.3591 -2.559370 9.769333 
1 1 1   22   32    2 o   26.570   4.5987   8.8687   2.4269   8.6505   3.3950   9.0967   3.4706   26.230   6.4970   26.910   6.5100 -0.6793957 9.197350 
1 1 1   22   32    3 o   18.512   4.6833   3.2767   2.6220   7.4468   3.6331  -1.2563   3.7879   23.790   7.1009   13.234   6.1084 10.55540 9.366670 
1 1 1   22   32    4 o   15.185   4.1020   1.8859   2.0179   4.1489   2.5567  -1.8525   3.2861   18.480   6.0282   11.891   5.5648 6.588923 8.203981 
1 1 1   22   32    5 o   16.733   4.8220   2.4695   2.3213   1.8777   2.7280   4.0221   4.4188   14.737   5.9604   18.730   7.5816 -3.992768 9.644032 
1 1 1   22   32    6 o   23.807   4.8922   8.1247   2.6256   9.5561   3.0900   4.4079   4.9793   28.250   5.6688   19.365   7.9748 8.885307 9.784345 
1 1 1   22   32    7 o   16.084   4.5255   2.5399   2.1260   2.3279   2.6851   2.8962   3.4805   15.340   6.0153   16.828   6.7628 -1.487507 9.050984 
1 1 1   22   32    8 o   26.412   4.6669   9.0697   2.5080   10.873   3.4123   6.9509   3.6988   29.999   5.8976   22.826   7.2345 7.173063 9.333822 
1 1 1   22   32    9 o   36.136   3.9293   15.362   2.7266   12.616   3.8457   18.137   3.8663   32.089   6.2140   40.184   4.8108 -8.095051 7.858597 
1 1 1   22   32   10 o   17.370   5.0223   2.9963   2.7583   3.6843   4.1266   2.4406   3.7086   18.232   7.3486   16.508   6.8478 1.723745 10.04459 
1 1 1   22   32   11 o   33.642   4.4914   13.936   2.8553   13.706   4.6288   14.077   3.6278   32.223   7.3435   35.061   5.1735 -2.837780 8.982864 
1 1 1   22   32   12 o   19.391   5.0646   4.7784   2.7351   6.4099   3.6068   2.5709   4.1955   21.858   7.1599   16.923   7.1649 4.935381 10.12916 
1 1 1   22   32   13 o   16.084   4.9175   1.6707   2.6989   0.8097   3.2488   3.5886   4.8486   13.996   6.1203   18.173   7.6987 -4.177039 9.835012 
1 1 1   22   33    0 o   10.852   5.3029  -1.5778   5.1631  -1.5778   5.1631  -1.5778   5.1631   10.852   7.4995   10.852   7.4995 -0.000000 0.000000 
1 1 1   22   33    1 o   31.756   4.4523   12.341   2.7705   14.787   3.9975   10.079   3.8433   35.582   5.6173   27.930   6.9094 7.652546 8.904698 
1 1 1   22   33    2 o   18.731   4.9415   4.2254   2.5470   5.3522   3.4657   2.9021   3.7559   20.386   7.0153   17.076   6.9613 3.309799 9.883008 
1 1 1   22   33    3 o   63.539   3.1567   43.912   3.9777   37.825   5.2623   52.026   6.0755   58.434   4.5027   68.645   4.4253 -10.21114 6.313339 
1 1 1   22   33    4 o   36.345   3.9045   15.069   2.7792   13.981   3.5438   16.806   4.4793   35.088   5.0500   37.601   5.9563 -2.513885 7.808941 
1 1 1   22   33    5 o   21.476   4.7307   6.0502   2.3113   7.0378   2.9900   4.5838   3.6433   23.743   6.2217   19.210   7.1280 4.532591 9.461422 
1 1 1   22   33    6 f   17.713   4.5551   3.7418   2.0765   4.1267   2.5765   3.0284   3.5077   18.408   6.0514   17.018   6.8100 1.389540 9.110239 
1 1 1   22   33    7 f   21.638   4.6844   6.4653   2.5933   8.9691   3.1872   1.5604   4.4610   26.980   6.0559   16.296   7.1485 10.68438 9.368828 
1 1 1   22   33    8 o   43.152   3.2687   20.820   2.7879   20.517   3.6716   21.232   4.2843   43.138   4.2556   43.166   4.9625 -0.2837372E-01 6.537357 
1 1 1   22   33    9 o   23.578   4.6199   7.0201   2.2338   5.8878   2.9021   8.6663   3.4992   21.425   6.3361   25.730   6.7252 -4.305302 9.239851 
1 1 1   22   33   10 o   32.314   4.7779   13.405   2.8350   13.246   3.4219   13.753   5.0624   33.839   5.0561   30.788   8.1085 3.050644 9.555723 
1 1 1   22   34    0 o   15.278   6.1688   4.3195   4.1254   4.3195   4.1254   4.3195   4.1254   15.278   8.7241   15.278   8.7241 -0.000000 0.000000 
1 1 1   22   34    1 o   25.751   5.2796   9.0330   2.8047   10.051   4.6500   8.4506   3.5164   26.204   8.0767   25.298   6.8018 0.9060802 10.55926 
1 1 1   22   34    2 o   21.897   5.5444   6.9094   3.1096   6.1130   4.7291   7.5161   4.1273   20.805   8.0188   22.989   7.6590 -2.183813 11.08878 
1 1 1   22   34    3 o   14.828   4.4919   0.6069   2.4553  -1.7361   3.2228   3.8479   3.7905   11.718   5.4889   17.938   7.1120 -6.219883 8.983769 
1 1 1   22   34    4 o   16.488   4.6495   1.9884   2.3997  -0.3830   3.0643   5.7486   3.8586   12.515   5.6756   20.462   7.3660 -7.947203 9.298988 
1 1 1   23    0    0 o   39.720   3.4510   16.577   3.7806   16.577   3.7806   16.577   3.7806   39.720   4.8805   39.720   4.8805 -0.000000 0.000000 
1 1 1   23    0    1 o   17.450   4.5930   4.1508   2.1008   4.1508   2.1008   4.1508   2.1008   17.450   6.4955   17.450   6.4955 -0.000000 0.000000 
1 1 1   23    0    2 o   99.671   2.2836  100.216   6.4229  100.216   6.4229  100.216   6.4229   99.671   3.2295   99.671   3.2295 -0.000000 0.000000 
1 1 1   23    0    3 o   75.678   2.2963   57.918   4.8957   57.918   4.8957   57.918   4.8957   75.678   3.2475   75.678   3.2475 -0.000000 0.000000 
1 1 1   23    0    4 o   9.9852   4.3712   0.8746   2.3847   0.8746   2.3847   0.8746   2.3847   9.9852   6.1818   9.9852   6.1818 -0.000000 0.000000 
1 1 1   23    0    5 o   27.605   4.5083   8.8694   3.0592   8.8694   3.0592   8.8694   3.0592   27.605   6.3757   27.605   6.3757 -0.000000 0.000000 
1 1 1   23    0    6 o   17.450   5.1316   4.3828   2.5129   4.3828   2.5129   4.3828   2.5129   17.450   7.2572   17.450   7.2572 -0.000000 0.000000 
1 1 1   23    0    7 o   13.777   5.1671   2.8649   2.6793   2.8649   2.6793   2.8649   2.6793   13.777   7.3074   13.777   7.3074 -0.000000 0.000000 
1 1 1   23    0    8 o   39.125   2.9054   15.961   3.1520   15.961   3.1520   15.961   3.1520   39.125   4.1089   39.125   4.1089 -0.000000 0.000000 
1 1 1   23    0    9 o   33.568   3.1945   12.006   2.9473   12.006   2.9473   12.006   2.9473   33.568   4.5177   33.568   4.5177 -0.000000 0.000000 
1 1 1   23    0   10 o   11.009   4.6334   1.4570   2.4765   1.4570   2.4765   1.4570   2.4765   11.009   6.5526   11.009   6.5526 -0.000000 0.000000 
1 1 1   23    0   11 o   65.373   2.4006   43.412   4.4134   43.412   4.4134   43.412   4.4134   65.373   3.3950   65.373   3.3950 -0.000000 0.000000 
1 1 1   23    0   12 o   70.001   2.3995   49.740   4.7270   49.740   4.7270   49.740   4.7270   70.001   3.3934   70.001   3.3934 -0.000000 0.000000 
1 1 1   23    0   13 o  103.955   2.3318  109.222   6.8411  109.222   6.8411  109.222   6.8411  103.955   3.2977  103.955   3.2977 -0.000000 0.000000 
1 1 1   23    0   14 o   37.342   4.1371   15.005   4.1198   15.005   4.1198   15.005   4.1198   37.342   5.8507   37.342   5.8507 -0.000000 0.000000 
1 1 1   23    0   15 o   21.686   6.0467   6.7301   3.5485   6.7301   3.5485   6.7301   3.5485   21.686   8.5514   21.686   8.5514 -0.000000 0.000000 
1 1 1   23    0   16 o   68.485   4.2217   49.336   8.0592   49.336   8.0592   49.336   8.0592   68.485   5.9704   68.485   5.9704 -0.000000 0.000000 
1 1 1   23    0   17 o   12.268   5.1568   1.8966   3.0612   1.8966   3.0612   1.8966   3.0612   12.268   7.2928   12.268   7.2928 -0.000000 0.000000 
1 1 1   23    0   18 o   10.108   4.7078  -0.1489   3.2985  -0.1489   3.2985  -0.1489   3.2985   10.108   6.6579   10.108   6.6579 -0.000000 0.000000 
1 1 1   23    0   19 o   10.947   4.7050   1.3388   2.6609   1.3388   2.6609   1.3388   2.6609   10.947   6.6538   10.947   6.6538 -0.000000 0.000000 
1 1 1   23    0   20 o   5.6948   2.9242  -4.0009   2.3428  -4.0009   2.3428  -4.0009   2.3428   5.6948   4.1354   5.6948   4.1354 -0.000000 0.000000 
1 1 1   23    0   21 o   44.921   2.9214   21.065   3.6529   21.065   3.6529   21.065   3.6529   44.921   4.1315   44.921   4.1315 -0.000000 0.000000 
1 1 1   23    0   22 o   58.858   2.6648   35.621   4.3989   35.621   4.3989   35.621   4.3989   58.858   3.7686   58.858   3.7686 -0.000000 0.000000 
1 1 1   23    0   23 o   11.776   4.8352   1.9417   2.5908   1.9417   2.5908   1.9417   2.5908   11.776   6.8380   11.776   6.8380 -0.000000 0.000000 
1 1 1   23    0   24 o   20.265   5.4860   5.8773   2.9544   5.8773   2.9544   5.8773   2.9544   20.265   7.7584   20.265   7.7584 -0.000000 0.000000 
1 1 1   23    0   25 o   25.780   7.4070   10.211   5.2717   10.211   5.2717   10.211   5.2717   25.780   10.475   25.780   10.475 -0.000000 0.000000 
1 1 1   23    0   26 o   15.446   5.9946   3.8649   3.7062   3.8649   3.7062   3.8649   3.7062   15.446   8.4777   15.446   8.4777 -0.000000 0.000000 
1 1 1   23    0   27 o   30.074   7.2078   12.885   5.4771   12.885   5.4771   12.885   5.4771   30.074   10.193   30.074   10.193 -0.000000 0.000000 
1 1 1   23    0   28 o   11.389   4.6264   1.9096   2.3360   1.9096   2.3360   1.9096   2.3360   11.389   6.5427   11.389   6.5427 -0.000000 0.000000 
1 1 1   23    0   29 o   51.694   3.5522   28.618   5.1037   28.618   5.1037   28.618   5.1037   51.694   5.0236   51.694   5.0236 -0.000000 0.000000 
1 1 1   23    0   30 o   8.5235   4.0247  -0.3620   2.5530  -0.3620   2.5530  -0.3620   2.5530   8.5235   5.6918   8.5235   5.6918 -0.000000 0.000000 
1 1 1   23    0   31 o   7.3784   3.6233  -1.4476   2.4714  -1.4476   2.4714  -1.4476   2.4714   7.3784   5.1241   7.3784   5.1241 -0.000000 0.000000 
1 1 1   23    0   32 o   10.696   4.6579   1.3828   2.6803   1.3828   2.6803   1.3828   2.6803   10.696   6.5873   10.696   6.5873 -0.000000 0.000000 
1 1 1   23    0   33 o   16.637   5.3481   4.4458   2.7047   4.4458   2.7047   4.4458   2.7047   16.637   7.5634   16.637   7.5634 -0.000000 0.000000 
1 1 1   23    0   34 o   11.048   5.2313  -0.0000   4.3842  -0.0000   4.3842  -0.0000   4.3842   11.048   7.3981   11.048   7.3981 -0.000000 0.000000 
1 1 1   23    0   35 o   27.646   7.5462   12.502   5.5721   12.502   5.5721   12.502   5.5721   27.646   10.672   27.646   10.672 -0.000000 0.000000 
1 1 1   23    0   36 o   27.026   7.4325   12.199   5.3898   12.199   5.3898   12.199   5.3898   27.026   10.511   27.026   10.511 -0.000000 0.000000 
1 1 1   23    1    0 o   39.846   2.4246   16.325   2.6938   16.325   2.6938   16.325   2.6938   39.846   3.4288   39.846   3.4288 -0.000000 0.000000 
1 1 1   23    1    1 o   50.493   2.3762   25.944   2.3732   24.778   3.5867   26.852   3.1651   49.428   3.6282   51.558   3.0694 -2.130314 4.752399 
1 1 1   23    1    2 o   42.237   2.7649   18.082   2.3227   20.862   3.3814   15.598   3.1960   45.333   3.7296   39.140   4.0827 6.192577 5.529748 
1 1 1   23    1    3 o   44.449   3.2748   20.189   2.9084   21.373   4.2127   19.111   4.0203   45.697   4.6094   43.201   4.6531 2.496143 6.549636 
1 1 1   23    1    4 o   50.485   2.8954   26.443   2.8486   28.554   3.7331   23.500   4.4073   53.065   3.5175   47.905   4.6001 5.160023 5.790807 
1 1 1   23    1    5 o   77.638   2.7024   62.173   4.1033   56.518   6.3350   66.261   5.3858   74.397   4.2576   80.880   3.3295 -6.483192 5.404851 
1 1 1   23    1    6 o  101.657   2.5249  106.460   4.7681  100.608   8.3556  109.285   5.8062   99.257   4.2090  104.056   2.7899 -4.798935 5.049729 
1 1 1   23    1    7 o   31.096   3.7769   10.570   2.0511   9.2180   3.7398   11.152   2.4529   29.072   6.5839   33.120   3.7031 -4.047560 7.553851 
1 1 1   23    1    8 o   18.840   4.0778   3.6842   1.6644   4.0348   2.5677   3.4301   2.1858   19.574   5.9954   18.106   5.5289 1.468222 8.155585 
1 1 1   23    1    9 o   20.714   3.7981   4.7774   1.6443   2.9240   2.5372   6.1194   2.1590   17.393   6.0008   24.035   4.6577 -6.641722 7.596275 
1 1 1   23    1   10 o   48.202   2.5658   23.750   2.4601   25.894   3.4259   21.467   3.5350   50.511   3.3913   45.894   3.8513 4.617184 5.131569 
1 1 1   23    1   11 o   38.826   2.8543   15.409   2.2157   14.868   3.1173   15.961   3.1498   38.126   4.0881   39.526   3.9845 -1.399685 5.708676 
1 1 1   23    1   12 o   94.108   2.3308   89.953   4.3829   94.776   6.2184   85.192   6.1784   96.649   3.2170   91.566   3.3737 5.082695 4.661660 
1 1 1   23    1   13 f   13.841   3.7042   0.2687   1.6546   3.3710   2.4304  -2.4114   2.2589   18.104   5.8771   9.5783   4.5103 8.525640 7.408359 
1 1 1   23    1   14 o   97.585   2.5719   95.414   4.9184  105.183   7.9265   89.299   6.2718  101.435   3.9072   93.735   3.3455 7.699486 5.143798 
1 1 1   23    1   15 o   29.365   4.3661   9.2673   2.5574   13.465   3.7714   5.6941   3.4795   35.913   5.2508   22.817   6.9773 13.09589 8.732295 
1 1 1   23    1   16 o   46.687   3.9518   22.192   3.5420   25.685   6.0707   20.389   4.3613   49.119   6.1796   44.255   4.9275 4.864788 7.903602 
1 1 1   23    1   17 o   62.229   3.4505   39.509   4.2944   39.509   4.2944  ?   ?    62.229   3.4505  ?   ?       ?      ? 
1 1 1   23    1   18 o   18.142   4.2611   2.1840   2.0001   6.4219   3.2668  -0.3574   2.5298   23.993   6.6032   12.291   5.3875 11.70185 8.522173 
1 1 1   23    1   19 o   65.641   2.5466   44.208   3.3428   45.112   4.7561   43.325   4.6993   66.311   3.5862   64.971   3.6165 1.340279 5.093133 
1 1 1   23    1   20 o   17.572   4.2158   2.6450   1.9802   0.0590   2.7716   5.3413   2.8300   13.264   5.7251   21.879   6.1899 -8.615606 8.431549 
1 1 1   23    1   21 o   36.575   3.1947   13.865   2.3238   16.053   3.4650   12.077   3.1329   39.208   4.4187   33.942   4.6150 5.265682 6.389323 
1 1 1   23    1   22 o   49.096   2.9095   24.586   2.8298   28.641   4.3806   21.682   3.7070   52.481   4.1735   45.711   4.0548 6.769413 5.818911 
1 1 1   23    1   23 o   40.418   3.2611   17.557   2.5253   15.757   4.0739   18.681   3.2181   38.369   5.3089   42.468   3.7888 -4.098587 6.522244 
1 1 1   23    1   24 o   25.601   4.8089   7.6136   2.4864   7.5898   3.2685   7.6464   3.8306   25.713   6.3785   25.488   7.1984 0.2245159 9.617787 
1 1 1   23    1   25 o   42.689   3.8132   17.850   2.8213   16.182   3.2069   23.564   5.9343   39.353   4.0745   46.026   6.4467 -6.673023 7.626374 
1 1 1   23    1   26 o   26.016   4.1246   7.6029   2.0638   7.2495   2.6649   8.1325   3.2622   25.450   5.3994   26.582   6.2367 -1.132353 8.249240 
1 1 1   23    1   27 o   18.697   4.7354   3.6285   2.4361   0.6711   3.9357   5.4653   3.1017   15.750   6.8104   21.645   6.5815 -5.895360 9.470878 
1 1 1   23    1   28 o   16.240   4.6321   2.0580   2.3209  -0.6672   4.4575   3.0715   2.7185   15.310   6.8993   17.170   6.1825 -1.859989 9.264159 
1 1 1   23    1   29 o   18.985   4.6384   4.0443   2.1507   4.3965   2.9726   3.6574   3.1154   19.578   6.4999   18.393   6.6190 1.184801 9.276845 
1 1 1   23    1   30 o   16.491   4.2029   2.7791   1.7728   2.2774   2.3863   3.3971   2.6482   15.386   5.7569   17.596   6.1249 -2.209824 8.405739 
1 1 1   23    1   31 o   22.095   4.9870   6.1236   2.4521   6.4967   2.9898   5.3570   4.2858   23.197   6.2876   20.994   7.7427 2.203239 9.974071 
1 1 1   23    1   32 f   17.832   4.7352   3.4551   2.1552   3.4732   2.5391   3.4085   4.0759   17.419   6.0037   18.245   7.3242 -0.8258362 9.470409 
1 1 1   23    1   33 o   15.360   4.5214   1.7280   2.2302   2.1329   2.7060   0.8706   3.9379   15.292   6.0261   15.427   6.7423 -0.1351528 9.042766 
1 1 1   23    1   34 o   20.497   5.1768   4.8143   2.4370   3.7853   2.8373   7.7084   4.7583   17.792   6.3252   23.203   8.1970 -5.410652 10.35366 
1 1 1   23    1   35 o   20.242   5.1454   3.8687   2.4011   2.1338   2.7586   9.2916   4.8771   15.154   6.0485   25.331   8.3257 -10.17743 10.29089 
1 1 1   23    1   36 o   15.634   4.5680   2.3221   2.1892   2.7925   2.4944   0.7447   4.5678   15.766   5.8884   15.502   6.9853 0.2631483 9.136063 
1 1 1   23    2    0 o   10.662   4.6056   1.1423   2.5782   1.1423   2.5782   1.1423   2.5782   10.662   6.5133   10.662   6.5133 -0.000000 0.000000 
1 1 1   23    2    1 o   18.083   4.5234   1.9676   2.1846   5.6851   3.5415  -0.3160   2.7757   23.088   7.0350   13.078   5.6881 10.00983 9.046876 
1 1 1   23    2    2 o   83.812   2.6549   72.139   4.3382   67.428   6.8207   75.339   5.6218   81.330   4.1932   86.295   3.2574 -4.964966 5.309771 
1 1 1   23    2    3 f   51.917   2.8172   27.226   2.8957   26.049   3.7995   28.857   4.4725   50.640   3.7515   53.194   4.2039 -2.554676 5.634449 
1 1 1   23    2    4 f   67.007   2.6556   45.552   3.5044   45.199   4.5668   46.057   5.4651   66.784   3.4191   67.231   4.0644 -0.4469604 5.311294 
1 1 1   23    2    5 o   50.150   2.8730   25.461   2.8319   26.593   4.4770   24.706   3.6562   50.993   4.3898   49.307   3.7076 1.685997 5.746010 
1 1 1   23    2    6 o   18.509   4.2950   2.8882   1.7357   5.2661   3.2204   1.9146   2.0606   22.192   6.6978   14.826   5.3784 7.366516 8.589989 
1 1 1   23    2    7 o   32.337   3.0842   10.633   1.9147   10.943   3.2083   10.461   2.3861   32.602   4.9204   32.073   3.7198 0.5283890 6.168300 
1 1 1   23    2    8 o   16.557   4.2362   1.9682   1.6438   3.8949   3.2141   1.2857   1.9129   19.788   6.7588   13.326   5.1089 6.462218 8.472453 
1 1 1   23    2    9 f   47.365   2.3564   22.449   2.2051   24.621   3.4518   20.950   2.8662   49.241   3.5050   45.489   3.1505 3.752407 4.712817 
1 1 1   23    2   10 o   58.503   2.2677   34.415   2.6362   36.999   4.0111   32.450   3.4976   60.393   3.3208   56.612   3.0891 3.780781 4.535474 
1 1 1   23    2   11 o   34.513   2.8115   12.242   1.9104   11.729   2.9370   12.619   2.5152   33.812   4.3432   35.215   3.5712 -1.403622 5.622915 
1 1 1   23    2   12 o   24.391   3.4950   6.3757   1.6434   5.7176   2.5709   6.8305   2.1371   22.959   5.6336   25.824   4.1378 -2.865358 6.989903 
1 1 1   23    2   13 o   39.302   3.2306   15.800   2.4432   16.290   4.0721   15.524   3.0540   39.626   5.1382   38.979   3.9175 0.6473618 6.461260 
1 1 1   23    2   14 o   53.521   2.4762   29.091   2.6473   30.723   3.8617   27.644   3.6361   54.930   3.5151   52.112   3.4887 2.818436 4.952495 
1 1 1   23    2   15 o   80.581   3.4740   66.096   5.3567   72.221   9.1538   62.906   6.6060   82.968   5.5165   78.195   4.2241 4.773132 6.947966 
1 1 1   23    2   16 o   39.801   3.5986   16.496   2.8538   18.551   4.1368   14.630   3.9419   42.222   4.8989   37.380   5.2727 4.841427 7.197265 
1 1 1   23    2   17 o   27.684   5.2147   8.2470   2.7814   8.2470   2.7814  ?   ?    27.684   5.2147  ?   ?       ?      ? 
1 1 1   23    2   18 o   29.269   4.2505   9.8318   2.3593   7.2944   3.8231   11.392   2.9983   25.406   7.1966   33.132   4.5248 -7.725809 8.500927 
1 1 1   23    2   19 o   31.889   3.4956   10.631   2.2250   9.9443   3.0355   11.429   3.2708   30.784   4.9304   32.993   4.9567 -2.209190 6.991263 
1 1 1   23    2   20 o   10.945   3.5352  -1.5438   1.7501  -0.6712   2.5312  -2.3430   2.4224   11.879   5.2807   10.011   4.7017 1.867800 7.070484 
1 1 1   23    2   21 o   27.688   4.1306   8.8890   2.2286   5.9711   3.4386   11.002   2.9265   22.949   6.9200   32.428   4.5123 -9.479439 8.261153 
1 1 1   23    2   22 o   44.996   3.5708   21.237   3.1813   20.108   4.1716   22.805   4.9181   43.714   4.7715   46.279   5.3136 -2.564774 7.141505 
1 1 1   23    2   23 o   34.462   4.0683   12.877   2.5465   12.620   3.0890   13.422   4.4989   34.668   4.4551   34.256   6.8085 0.4124832 8.136569 
1 1 1   23    2   24 o   20.222   4.6938   3.9577   2.1650   2.4544   2.6769   6.8009   3.6813   16.317   6.0989   24.128   7.1365 -7.810606 9.387566 
1 1 1   23    2   25 o   25.993   4.6693   7.6791   2.3563   7.3261   2.9298   8.3256   3.9649   25.461   5.8696   26.525   7.2634 -1.063475 9.338562 
1 1 1   23    2   26 o   59.634   3.0539   37.747   3.5504   38.660   4.5823   36.375   5.6161   60.919   3.7610   58.350   4.8124 2.568321 6.107734 
1 1 1   23    2   27 o   34.688   5.3495   15.020   3.6188   17.175   4.6736   11.793   5.7188   39.279   5.9491   30.097   8.8926 9.182394 10.69906 
1 1 1   23    2   28 o   18.925   4.9751   2.0707   2.4426  -0.0804   2.8683   7.7485   4.6599   13.035   5.7250   24.815   8.1382 -11.77968 9.950163 
1 1 1   23    2   29 o   20.859   9.2287   2.4330   7.6095   2.4330   7.6095  ?   ?    20.859   9.2287  ?   ?       ?      ? 
1 1 1   23    2   30 o   23.400   5.4990   6.7667   3.1598   4.1229   4.5577   9.2132   4.3844   19.858   7.8222   26.942   7.7311 -7.083954 10.99797 
1 1 1   23    2   31 o   33.953   4.4066   13.936   2.7388   14.860   3.4034   12.239   4.6132   36.925   4.6086   30.981   7.5122 5.943722 8.813158 
1 1 1   23    2   32 o   23.454   4.9519   6.3075   2.2997   5.2863   2.7007   9.0007   4.3859   20.916   6.0891   25.991   7.8108 -5.075094 9.903812 
1 1 1   23    2   33 o   22.364   4.8509   6.5876   2.5365   8.2255   3.1916   3.7789   4.1793   26.014   6.2112   18.715   7.4528 7.298422 9.701734 
1 1 1   23    2   34 o   19.653   5.1123   4.8579   2.5306   4.9669   2.9810   4.5765   4.7880   19.850   6.5091   19.456   7.8852 0.3938866 10.22467 
1 1 1   23    2   35 o   15.235   4.5022   1.8036   2.2803   2.7907   2.6261  -1.2221   4.5977   16.046   6.0321   14.425   6.6854 1.620333 9.004496 
1 1 1   23    2   36 o   18.513   4.5051   4.5682   2.3970   6.4663   2.7471  -1.4882   4.9071   22.646   5.9772   14.380   6.7422 8.266088 9.010248 
1 1 1   23    3    0 o  145.297   3.0789  213.897   12.628  213.897   12.628  213.897   12.628  145.297   4.3543  145.297   4.3543 -0.000000 0.000000 
1 1 1   23    3    1 f   29.241   4.3879   9.2666   2.4418   8.9497   3.8932   9.4721   3.1350   28.626   6.8761   29.856   5.4528 -1.230061 8.775767 
1 1 1   23    3    2 o   34.038   3.6081   11.888   2.4143   12.135   3.7935   11.720   3.1300   34.248   5.5383   33.829   4.6262 0.4194717 7.216286 
1 1 1   23    3    3 o   16.633   4.2924   2.3159   1.9262   0.8722   2.9030   3.4514   2.5746   14.803   6.0915   18.464   6.0491 -3.661139 8.584745 
1 1 1   23    3    4 o   29.901   3.8337   9.6216   2.1942   10.942   2.9401   7.9612   3.2966   32.695   4.4962   27.107   6.2108 5.588001 7.667466 
1 1 1   23    3    5 o   19.626   4.3866   3.9642   1.9056   3.6655   2.5016   4.3771   2.9415   18.807   5.9485   20.445   6.4486 -1.638142 8.773207 
1 1 1   23    3    6 o   41.212   3.5707   17.515   2.9321   17.568   3.9830   17.453   4.3321   41.335   4.8179   41.090   5.2715 0.2458115 7.141497 
1 1 1   23    3    7 o   21.539   4.4926   4.9205   2.0472   5.3023   3.1591   4.6441   2.6881   22.233   6.6185   20.846   6.0769 1.387026 8.985152 
1 1 1   23    3    8 o   21.074   4.3580   4.5161   1.9521   6.2212   3.0759   3.3661   2.5261   23.921   6.3298   18.227   5.9919 5.694637 8.716063 
1 1 1   23    3    9 o   39.995   3.1996   16.247   2.4885   17.120   4.0632   15.723   3.1479   40.738   4.9870   39.253   4.0098 1.484852 6.399107 
1 1 1   23    3   10 o   33.966   2.9585   11.766   2.0064   12.573   2.9391   11.062   2.7457   35.051   4.1926   32.881   4.1752 2.170242 5.916930 
1 1 1   23    3   11 o   28.689   3.1196   8.4118   1.7842   7.9552   2.4080   8.9677   2.6567   27.845   4.3240   29.533   4.4978 -1.688198 6.239145 
1 1 1   23    3   12 o   24.839   4.1027   6.6638   1.9757   6.4912   2.5591   6.9185   3.1086   24.534   5.3630   25.144   6.2102 -0.6093769 8.205393 
1 1 1   23    3   13 o   40.375   3.5390   16.878   2.8536   18.099   4.0774   15.706   3.9951   41.842   4.8724   38.908   5.1341 2.934074 7.078047 
1 1 1   23    3   14 o   23.656   4.0544   6.0033   1.8404   5.7881   2.2939   6.3922   3.0832   23.186   5.0854   24.126   6.3159 -0.9395809 8.108766 
1 1 1   23    3   15 o   12.499   4.0535  -1.7693   2.0926  -1.1009   3.8241  -2.0550   2.5002   14.458   6.4571   10.539   4.9019 3.918845 8.106968 
1 1 1   23    3   16 o   52.299   5.1227   32.646   4.3810   36.095   5.2023   24.238   8.1237   59.117   4.4000   45.480   9.2525 13.63702 10.24537 
1 1 1   23    3   17 o   27.249   5.4797   8.0492   2.8813   8.0492   2.8813  ?   ?    27.249   5.4797  ?   ?       ?      ? 
1 1 1   23    3   18 o   21.564   4.8560   4.8069   2.2428   4.2030   2.7290   6.0638   3.9368   19.753   6.2075   23.374   7.4693 -3.620987 9.712011 
1 1 1   23    3   19 o   64.282   3.2368   43.058   4.1545   42.387   5.6970   43.821   6.0716   63.812   4.4639   64.751   4.6884 -0.9389038 6.473628 
1 1 1   23    3   20 o   41.859   3.6473   18.384   3.0324   17.275   4.0162   19.856   4.6249   40.489   4.9596   43.230   5.3492 -2.740616 7.294636 
1 1 1   23    3   21 f   51.442   3.3561   27.773   3.4280   27.413   4.5727   28.234   5.1798   51.207   4.4649   51.677   5.0117 -0.4705849 6.712138 
1 1 1   23    3   22 o   40.455   3.6681   17.885   2.7248   18.839   3.3250   15.933   4.7546   42.663   3.8968   38.248   6.2156 4.415188 7.336102 
1 1 1   23    3   23 o   21.028   4.7073   4.9911   2.1549   5.2510   2.5978   4.4176   3.8585   21.600   5.8636   20.456   7.3657 1.144018 9.414649 
1 1 1   23    3   24 o   17.492   4.5066   3.0493   2.0480   3.6288   2.5629   2.0254   3.4064   18.314   6.0354   16.670   6.6941 1.643940 9.013166 
1 1 1   23    3   25 o   45.836   3.4186   22.966   2.9703   24.723   3.7581   20.040   4.8483   48.741   3.8552   42.931   5.6466 5.809334 6.837188 
1 1 1   23    3   26 o   25.160   4.7105   7.6393   2.3783   8.3438   2.9376   6.2989   4.0518   27.248   5.5827   23.073   7.5887 4.175591 9.420997 
1 1 1   23    3   27 o   23.077   4.7029   6.5375   2.3601   7.8042   2.9677   4.3579   3.8928   26.116   5.8309   20.038   7.3803 6.077345 9.405736 
1 1 1   23    3   28 o   22.909   4.7270   6.5416   2.3456   7.5929   2.8668   4.4122   4.0799   25.724   5.7219   20.094   7.5257 5.629852 9.453909 
1 1 1   23    3   29 o   41.185   6.3460   19.364   5.2272   19.364   5.2272  ?   ?    41.185   6.3460  ?   ?       ?      ? 
1 1 1   23    3   30 o   32.170   5.0538   13.523   2.9289   14.706   3.4192   10.260   5.6765   36.884   4.6351   27.456   8.9822 9.427158 10.10760 
1 1 1   23    3   31 o   21.640   5.7407   5.5808   3.4985   8.2298   4.9826   3.0051   4.9134   24.667   8.4153   18.613   7.8107 6.054493 11.48148 
1 1 1   23    3   32 o   27.949   5.7821   10.162   3.4312   13.842   5.4431   7.7359   4.4200   31.817   8.4208   24.080   7.9260 7.736923 11.56421 
1 1 1   23    3   33 o   16.198   4.9911   1.0172   2.9853   2.9075   4.7467  -0.2198   3.8398   18.133   7.6463   14.263   6.4170 3.869302 9.982107 
1 1 1   23    3   34 o   24.608   4.8574   8.4236   2.6014   9.9507   3.2137   5.5213   4.4305   28.736   5.7950   20.479   7.7973 8.256805 9.714892 
1 1 1   23    3   35 o   18.802   5.0986   4.0684   2.4834   3.7650   2.9050   4.8918   4.7865   17.786   6.3924   19.818   7.9447 -2.031713 10.19713 
1 1 1   23    4    0 o   38.476   4.3503   15.948   4.4379   15.948   4.4379   15.948   4.4379   38.476   6.1523   38.476   6.1523 -0.000000 0.000000 
1 1 1   23    4    1 o   19.079   4.6374   3.2892   2.1415   4.9549   3.3639   2.1541   2.7769   21.728   6.9005   16.430   6.1970 5.298880 9.274700 
1 1 1   23    4    2 o   30.907   4.1856   9.6038   2.4959   14.328   3.9868   6.5587   3.2009   37.239   5.3529   24.575   6.4362 12.66434 8.371269 
1 1 1   23    4    3 o   67.397   2.4206   46.052   3.2623   46.299   4.5777   45.797   4.6502   67.590   3.3864   67.203   3.4598 0.3870773 4.841270 
1 1 1   23    4    4 o   28.547   3.4822   8.5420   1.9340   7.6422   2.7527   9.4192   2.7179   26.764   5.3317   30.330   4.4806 -3.565838 6.964362 
1 1 1   23    4    5 o   28.163   3.9541   8.6797   2.1445   10.238   2.8520   6.6531   3.2529   31.609   4.5113   24.717   6.4952 6.891949 7.908147 
1 1 1   23    4    6 o   12.580   3.7058  -0.8998   1.7262  -3.3745   2.3221   2.1572   2.5808   9.0568   4.3587   16.103   5.9945 -7.046100 7.411610 
1 1 1   23    4    7 f   18.764   4.4054   3.5143   1.9161   3.2087   2.5341   3.9222   2.9278   17.931   6.0014   19.597   6.4508 -1.665758 8.810774 
1 1 1   23    4    8 o   14.230   4.0534   1.0271   1.7046   1.4651   2.8787   0.7906   2.1154   15.533   6.1854   12.927   5.2403 2.606116 8.106819 
1 1 1   23    4    9 o   76.721   2.6339   59.348   3.9551   62.659   6.3481   57.247   5.0564   78.329   4.0522   75.113   3.3658 3.215927 5.267752 
1 1 1   23    4   10 f   26.520   4.2404   7.8999   2.1640   6.0985   3.6672   8.8623   2.6805   23.683   7.1473   29.357   4.5653 -5.674110 8.480894 
1 1 1   23    4   11 o   48.211   2.9312   23.768   2.7985   23.535   3.7002   24.079   4.2776   48.013   3.8533   48.409   4.4181 -0.3961182 5.862440 
1 1 1   23    4   12 o   41.353   3.4920   17.918   2.8473   15.566   4.1898   19.937   3.8812   38.657   5.4192   44.049   4.4055 -5.392464 6.983973 
1 1 1   23    4   13 o   16.493   4.1103   2.5053   1.7887   3.7077   2.2629   0.5028   2.9202   18.697   5.6088   14.288   6.0099 4.408227 8.220617 
1 1 1   23    4   14 o   52.231   3.6795   0.0000   0.0000  ?   ?    27.851   3.8436  ?   ?    52.231   3.6795      ?      ? 
1 1 1   23    4   15 o   37.194   3.3260   14.356   2.4619   14.230   3.6556   14.460   3.3305   36.975   4.9434   37.412   4.4510 -0.4369240 6.651955 
1 1 1   23    4   16 o   46.600   3.2600   21.505   2.7455   20.260   3.2125   24.877   5.2871   44.524   3.6077   48.677   5.4308 -4.152950 6.519926 
1 1 1   23    4   17 o   53.656   4.4288   28.681   3.4203   27.780   3.7009   33.955   8.9557   52.135   3.5493   55.177   8.1154 -3.041321 8.857640 
1 1 1   23    4   18 o   45.658   3.8558   21.644   2.9838   21.290   3.4082   22.803   6.1742   45.530   3.7428   45.786   6.7424 -0.2561874 7.711573 
1 1 1   23    4   19 o   48.443   4.4137   25.556   4.2016   24.157   6.4441   26.591   5.5414   46.896   6.8706   49.990   5.5424 -3.094105 8.827455 
1 1 1   23    4   20 o   27.759   4.7704   8.5843   2.5611   7.9465   3.2324   9.6599   4.1980   26.614   6.1851   28.905   7.2645 -2.290842 9.540865 
1 1 1   23    4   21 o   24.021   4.7835   6.3452   2.2906   5.8537   2.7963   7.3477   3.9935   22.845   6.0309   25.196   7.4268 -2.351416 9.567056 
1 1 1   23    4   22 o   64.771   2.8613   42.951   3.5742   41.322   4.4621   45.869   5.9705   63.371   3.5206   66.172   4.5114 -2.800625 5.722521 
1 1 1   23    4   23 o   35.610   3.7990   13.077   2.5390   12.075   3.0539   15.320   4.5690   33.861   4.5094   37.358   6.1152 -3.496975 7.598007 
1 1 1   23    4   24 o   42.785   3.5189   20.086   2.8224   21.499   3.5249   17.560   4.7114   45.466   3.8764   40.103   5.8741 5.363136 7.037856 
1 1 1   23    4   25 o   47.505   3.3646   24.479   3.0270   25.788   3.7966   22.194   5.0150   49.788   3.8127   45.221   5.5450 4.566769 6.729297 
1 1 1   23    4   26 o   18.721   4.8543   3.6299   2.3356   3.7990   2.9175   3.3281   3.8973   18.693   6.4363   18.749   7.2684 -0.5628586E-01 9.708518 
1 1 1   23    4   27 o   17.468   4.6935   2.9027   2.3725   4.2409   2.8717   0.0247   4.2112   19.374   6.3886   15.561   6.8775 3.812827 9.386954 
1 1 1   23    4   28 o   26.738   5.8069   9.6281   3.3203   10.469   3.7335   6.4475   7.2617   29.838   6.4394   23.638   9.6650 6.200199 11.61374 
1 1 1   23    4   29 o   29.336   5.9800   11.936   3.6997   13.147   4.2855   8.3924   7.3307   33.366   6.6578   25.306   9.9355 8.059702 11.95994 
1 1 1   23    4   30 o   20.126   5.0583   4.5776   2.4899   4.0944   3.1171   5.4294   4.1386   18.968   6.6409   21.283   7.6319 -2.314777 10.11668 
1 1 1   23    4   31 o   42.722   3.9425   20.115   3.0971   19.155   3.6932   22.388   5.6853   42.026   4.3939   43.417   6.5474 -1.390194 7.885090 
1 1 1   23    4   32 o   28.698   5.6225   10.996   3.1078   11.062   3.5619   10.787   6.3603   30.521   6.0503   26.874   9.4786 3.646645 11.24502 
1 1 1   23    4   33 o   19.641   5.0597   4.9157   2.7150   6.1847   3.0786   0.4755   5.7587   22.232   6.5105   17.049   7.7469 5.182411 10.11937 
1 1 1   23    4   34 o   33.212   5.3925   15.872   3.6440   10.665   5.8601   19.155   4.6530   26.125   9.1095   40.298   5.7733 -14.17222 10.78491 
1 1 1   23    4   35 o   21.802   5.6849   5.9355   3.8055  -0.0000   5.6066   11.006   5.1819   16.330   7.4943   27.275   8.5504 -10.94500 11.36988 
1 1 1   23    5    0 o   74.903   3.0735   57.287   6.4658   57.287   6.4658   57.287   6.4658   74.903   4.3466   74.903   4.3466 -0.000000 0.000000 
1 1 1   23    5    1 o   53.314   3.0215   28.881   3.1931   30.190   4.8942   27.911   4.2132   54.297   4.5069   52.332   4.0255 1.965088 6.042925 
1 1 1   23    5    2 o   68.346   2.3942   47.310   3.2702   48.309   4.7362   46.401   4.5207   69.022   3.4309   67.670   3.3403 1.352448 4.788393 
1 1 1   23    5    3 o   43.948   2.6692   19.574   2.3399   17.699   3.2137   21.690   3.4135   41.700   3.8533   46.196   3.6946 -4.495903 5.338378 
1 1 1   23    5    4 o   15.846   3.9964   1.9330   1.7527  -0.1431   2.5552   3.7779   2.4086   12.718   5.4933   18.973   5.8058 -6.255325 7.992775 
1 1 1   23    5    5 o   41.947   2.7460   17.959   2.2962   19.576   3.2440   16.335   3.2507   43.879   3.6965   40.015   4.0619 3.864445 5.492040 
1 1 1   23    5    6 o   43.265   2.9452   18.601   2.5115   16.075   3.2354   22.430   3.9838   39.690   4.0758   46.841   4.2525 -7.151123 5.890327 
1 1 1   23    5    7 o   53.166   2.8876   29.246   2.9801   30.689   3.8414   27.064   4.7231   54.981   3.4934   51.350   4.5989 3.630707 5.775237 
1 1 1   23    5    8 o   74.817   2.6576   57.008   3.8986   57.099   5.0445   56.874   6.1434   75.024   3.3619   74.611   4.1170 0.4129562 5.315274 
1 1 1   23    5    9 o   17.415   4.4811   2.5262   2.0812   3.9446   3.0053   1.2192   2.8849   19.657   6.5356   15.174   6.1326 4.482846 8.962290 
1 1 1   23    5   10 o   55.429   2.7057   30.811   2.9372   33.952   4.7423   28.856   3.7411   57.594   4.1170   53.263   3.5119 4.330570 5.411385 
1 1 1   23    5   11 o   35.920   4.8778   12.322   3.1037   19.320   6.0501   9.8228   3.6157   41.808   7.5084   30.032   6.2287 11.77655 9.755609 
1 1 1   23    5   12 o   49.942   4.0967   26.453   3.7321   25.264   6.7395   26.979   4.4821   48.633   6.9289   51.250   4.3727 -2.616970 8.193327 
1 1 1   23    5   13 o   35.087   3.3588   12.443   2.3037   11.491   2.9185   14.017   3.7524   33.433   4.3647   36.741   5.1065 -3.308258 6.717681 
1 1 1   23    5   14 o   45.091   3.6645   20.274   3.1547   24.390   5.5125   18.269   3.8470   48.138   5.7257   42.043   4.5750 6.095001 7.329025 
1 1 1   23    5   15 o   42.344   5.1755   17.402   3.4731   15.792   3.8528   24.383   8.0233   38.942   4.9468   45.746   9.0924 -6.804195 10.35099 
1 1 1   23    5   16 o  106.968   2.7347  113.693   5.5989  105.507   6.8732  129.839   9.6527  101.737   3.3779  112.199   4.3016 -10.46227 5.469397 
1 1 1   23    5   17 o   20.094   4.8782   4.2647   2.2011   4.7870   2.4701   2.2510   4.8501   20.916   5.7355   19.271   7.8924 1.644772 9.756309 
1 1 1   23    5   18 o   74.890   3.8833   58.130   5.2631   56.371   6.2086   62.621   9.9216   73.795   4.2066   75.984   6.5287 -2.188812 7.766608 
1 1 1   23    5   19 o   14.623   4.4885  -0.3174   2.2698  -1.1928   2.7325   1.6313   4.0768   11.851   5.3680   17.394   7.1952 -5.542235 8.977012 
1 1 1   23    5   20 o   27.241   5.0154   8.5730   2.8706   5.5402   4.0601   11.605   4.0593   22.387   7.5964   32.094   6.5508 -9.707016 10.03088 
1 1 1   23    5   21 o   41.461   3.6245   18.814   2.8318   20.421   3.5707   16.092   4.6486   44.377   4.0232   38.546   6.0301 5.831055 7.249017 
1 1 1   23    5   22 o   38.884   3.7458   16.070   2.6950   15.968   3.2522   16.293   4.8149   39.160   4.1524   38.608   6.2356 0.5523643 7.491695 
1 1 1   23    5   23 o   31.724   4.3930   11.509   2.4981   11.910   2.9956   10.593   4.5263   33.637   4.4528   29.810   7.5741 3.827337 8.786061 
1 1 1   23    5   24 o   31.146   4.5998   13.212   2.6236   16.110   3.1017   5.9215   4.9189   39.331   3.9430   22.961   8.3116 16.36967 9.199500 
1 1 1   23    5   25 o   34.386   3.8148   12.186   2.5193   10.734   3.0893   15.069   4.3525   31.717   4.8702   37.055   5.8731 -5.338148 7.629696 
1 1 1   23    5   26 o   13.665   4.1435   0.3201   2.0737   1.6163   2.5022  -2.5222   3.7052   14.612   5.7832   12.718   5.9354 1.894068 8.286959 
1 1 1   23    5   27 o   15.169   4.5390   1.0089   2.2655   0.7933   2.7790   1.4361   3.9118   13.898   5.8552   16.440   6.9373 -2.541499 9.077939 
1 1 1   23    5   28 o   14.318   4.6147  -1.4245   2.9818   0.9109   3.4636  -8.1102   5.8603   15.147   6.4649   13.489   6.5868 1.657241 9.229346 
1 1 1   23    5   29 o   14.713   4.6012  -0.4695   2.8385   2.2013   3.1359 -12.5792   6.6773   16.232   6.4583   13.194   6.5554 3.037526 9.202311 
1 1 1   23    5   30 o   15.060   4.4393   0.1477   2.0647  -1.3210   2.4128   4.1647   3.9901   10.661   4.9027   19.458   7.4022 -8.796720 8.878574 
1 1 1   23    5   31 o   26.809   5.1692   8.8564   2.7617   7.6947   3.4436   10.950   4.6232   24.831   6.7556   28.786   7.8259 -3.954527 10.33840 
1 1 1   23    5   32 o   28.399   4.7685   9.4740   2.6878   6.5728   3.4561   13.914   4.2757   22.878   6.9455   33.920   6.5358 -11.04233 9.537072 
1 1 1   23    5   33 o   16.164   5.0218   0.5744   3.2799  -2.4642   4.6562   3.5670   4.6209   13.815   6.4968   18.513   7.6593 -4.697248 10.04359 
1 1 1   23    5   34 o   19.473   5.2214   4.7493   2.8003   4.7491   3.9477   4.7495   3.9728   19.471   7.3757   19.475   7.3927 -0.3379822E-02 10.44287 
1 1 1   23    5   35 o   17.906   5.3194   2.9244   3.2765   1.0168   4.4726   5.1338   4.8135   15.827   7.0293   19.985   7.9857 -4.157764 10.63871 
1 1 1   23    6    0 o   10.187   4.6950   0.0365   3.1783   0.0365   3.1783   0.0365   3.1783   10.187   6.6397   10.187   6.6397 -0.000000 0.000000 
1 1 1   23    6    1 o   55.944   2.9314   31.614   3.2322   33.872   5.0872   30.086   4.1857   57.522   4.4219   54.365   3.8496 3.157623 5.862850 
1 1 1   23    6    2 o   41.865   2.9343   17.829   2.4471   18.596   3.6554   17.206   3.2942   42.650   4.2854   41.081   4.0094 1.568806 5.868586 
1 1 1   23    6    3 o   49.785   2.5438   25.183   2.5312   26.342   3.5899   24.038   3.5693   50.940   3.5237   48.630   3.6699 2.309490 5.087691 
1 1 1   23    6    4 o   43.633   2.7216   19.444   2.3587   16.744   3.3154   22.212   3.3564   40.505   4.0926   46.761   3.5889 -6.256893 5.443299 
1 1 1   23    6    5 o   26.896   3.7441   7.7286   1.9368   7.8208   2.6498   7.6229   2.8379   27.134   5.0709   26.659   5.5099 0.4749718 7.488238 
1 1 1   23    6    6 o   60.371   2.4222   37.005   2.9226   38.071   4.1013   35.904   4.1659   61.275   3.3467   59.467   3.5027 1.808514 4.844477 
1 1 1   23    6    7 o   69.776   2.3646   49.241   3.2951   46.407   4.5232   52.446   4.8101   67.643   3.3435   71.909   3.3445 -4.266251 4.729136 
1 1 1   23    6    8 o   53.391   2.7745   29.478   2.8640   30.788   3.6635   27.420   4.5929   55.086   3.3252   51.695   4.4423 3.391827 5.548975 
1 1 1   23    6    9 f   13.745   4.0300   0.0957   1.7491  -0.8614   2.1208   2.1311   3.0928   10.683   4.7888   16.807   6.4832 -6.124074 8.060081 
1 1 1   23    6   10 o   20.091   4.5147   3.7495   2.0198   2.4124   2.5105   6.2036   3.4010   16.387   5.9373   23.795   6.8029 -7.408472 9.029474 
1 1 1   23    6   11 o   23.708   4.9781   6.0812   2.8891   1.2058   4.4666   9.5882   3.7882   17.871   7.4703   29.545   6.5817 -11.67447 9.956143 
1 1 1   23    6   12 o   36.034   3.8506   13.730   2.6741   11.174   3.7196   16.464   3.8471   32.153   6.0073   39.916   4.8190 -7.762573 7.701288 
1 1 1   23    6   13 o   42.187   3.7767   0.0000   0.0000  ?   ?    18.186   3.1865  ?   ?    42.187   3.7767      ?      ? 
1 1 1   23    6   14 o   27.692   4.7939   9.1383   2.6018   5.8951   4.8195   10.472   3.0909   23.642   8.2595   31.742   4.8688 -8.100149 9.587745 
1 1 1   23    6   15 o   40.572   4.1064   18.006   3.0268   18.943   3.7495   16.254   5.1285   42.834   4.3768   38.310   6.9494 4.523693 8.212803 
1 1 1   23    6   16 o   32.897   4.4891   11.034   2.4561   10.411   2.7822   13.237   5.2290   31.745   4.3821   34.050   7.8361 -2.305134 8.978167 
1 1 1   23    6   17 o   67.382   2.8412   46.784   3.8119   46.710   5.6583   46.845   5.1579   67.238   4.2076   67.526   3.8192 -0.2882614 5.682474 
1 1 1   23    6   18 o   28.134   5.1050   8.2102   2.6522   7.0056   3.1057   11.455   5.0972   25.026   6.2234   31.241   8.0941 -6.215387 10.21006 
1 1 1   23    6   19 o   32.866   3.7418   10.700   2.3336   9.2154   2.8139   13.970   4.1762   29.642   4.7465   36.090   5.7858 -6.448126 7.483598 
1 1 1   23    6   20 o   13.523   4.2471  -0.7117   2.3172  -1.5971   3.4202   0.0396   3.1505   13.035   5.9354   14.011   6.0765 -0.9765806 8.494267 
1 1 1   23    6   21 o   19.000   4.6857   3.0729   2.0723   1.8939   2.4700   5.8755   3.8082   15.195   5.8112   22.806   7.3522 -7.611101 9.371471 
1 1 1   23    6   22 o   15.934   4.5618   1.7117   1.9331   1.7485   2.1659   1.5677   4.2857   14.417   5.4627   17.450   7.3075 -3.032617 9.123626 
1 1 1   23    6   23 o   33.980   4.4864   13.846   2.6919   15.322   3.2591   10.679   4.7753   38.226   4.2630   29.735   7.8955 8.490995 8.972857 
1 1 1   23    6   24 o   32.768   4.3538   11.251   2.5669   10.148   3.0334   14.033   4.8172   30.869   4.9134   34.668   7.1889 -3.798847 8.707607 
1 1 1   23    6   25 o   18.766   4.2231   4.0554   2.0701   5.9477   2.4481  -0.6936   3.8782   23.020   5.4039   14.512   6.4913 8.508535 8.446261 
1 1 1   23    6   26 f   51.965   3.1284   28.296   3.1367   27.279   3.9235   30.098   5.2217   51.057   3.8423   52.872   4.9380 -1.815178 6.256748 
1 1 1   23    6   27 o   26.891   4.7009   9.4690   2.6931   11.879   3.2872   4.5500   4.6967   33.120   4.9626   20.661   7.9854 12.45866 9.401808 
1 1 1   23    6   28 o   34.653   8.6219   15.609   5.9586   15.609   5.9586  ?   ?    34.653   8.6219  ?   ?       ?      ? 
1 1 1   23    6   29 o   20.748   5.9526   3.9822   3.4532   3.2921   3.9974   6.0113   6.8550   18.515   7.3153   22.981   9.3925 -4.466547 11.90512 
1 1 1   23    6   30 o   13.167   4.2550  -1.2841   2.4344  -1.9820   3.1069  -0.1743   3.9180   11.682   5.4454   14.651   6.5398 -2.968887 8.510048 
1 1 1   23    6   31 o   33.661   4.8473   14.205   3.1553   15.740   4.1675   12.144   4.8299   37.089   5.6183   30.232   7.9007 6.856487 9.694656 
1 1 1   23    6   32 o   14.624   4.4691   0.2389   2.4097  -1.3647   3.1285   2.5784   3.7786   12.149   5.5852   17.098   6.9782 -4.948537 8.938135 
1 1 1   23    6   33 o   11.711   3.8555  -2.0884   1.9774  -3.2784   2.3653   0.6739   3.6037   8.8614   4.2920   14.561   6.4061 -5.699706 7.710949 
1 1 1   23    6   34 o   18.980   5.3953   4.2014   3.0930   4.1116   4.9930   4.2573   3.9400   19.124   7.9401   18.836   7.3069 0.2883606 10.79054 
1 1 1   23    6   35 o   31.309   4.8134   12.866   2.9539   14.341   3.8765   10.823   4.5615   34.928   5.5494   27.691   7.8663 7.237219 9.626775 
1 1 1   23    7    0 f   24.159   6.0469   7.8946   3.7494   7.8946   3.7494   7.8946   3.7494   24.159   8.5516   24.159   8.5516 -0.000000 0.000000 
1 1 1   23    7    1 o   50.738   2.8769   24.684   2.8291   33.900   4.7478   19.609   3.5229   57.626   4.1195   43.849   4.0170 13.77659 5.753868 
1 1 1   23    7    2 o   28.026   3.4375   8.3470   1.8520   9.3872   2.5136   7.1118   2.7391   30.319   4.1453   25.733   5.4847 4.586103 6.874935 
1 1 1   23    7    3 o   62.172   2.3896   39.175   2.9702   37.667   4.1490   40.761   4.2538   60.939   3.4043   63.405   3.3545 -2.465992 4.779295 
1 1 1   23    7    4 o   36.670   2.8950   13.567   2.1108   12.061   2.8151   15.501   3.1902   34.373   4.0949   38.968   4.0933 -4.594494 5.789953 
1 1 1   23    7    5 o   15.999   3.9809   2.3450   1.6648   3.4014   2.1025   0.5696   2.7257   17.995   5.4080   14.002   5.8433 3.993054 7.961873 
1 1 1   23    7    6 o   53.325   2.4975   28.736   2.6562   26.229   3.6145   31.680   3.9164   50.803   3.5574   55.846   3.5064 -5.043053 4.994973 
1 1 1   23    7    7 o   36.924   2.9652   14.149   2.1568   15.850   2.9395   12.165   3.1743   39.451   3.7255   34.397   4.6142 5.053822 5.930478 
1 1 1   23    7    8 o   25.512   3.8664   7.1528   1.9511   9.0811   2.6506   4.8722   2.8825   29.732   4.4575   21.293   6.3188 8.439436 7.732776 
1 1 1   23    7    9 o   40.304   3.1251   16.846   2.4429   17.384   3.1293   16.007   3.9090   41.278   3.7905   39.330   4.9696 1.948380 6.250149 
1 1 1   23    7   10 o   57.233   3.4863   34.142   3.8160   34.827   4.7814   32.941   6.3333   58.324   4.0990   56.142   5.6404 2.181503 6.972558 
1 1 1   23    7   11 o   15.661   4.3529   1.6686   1.9787   1.7946   2.5754   1.4871   3.0912   15.428   5.9242   15.894   6.3793 -0.4662724 8.705871 
1 1 1   23    7   12 o   19.614   4.4333   3.9275   1.8321   3.8496   2.1560   4.1299   3.4752   18.952   5.4159   20.276   7.0204 -1.324036 8.866692 
1 1 1   23    7   13 o   34.745   5.0040   0.0000   0.0000  ?   ?    12.561   3.4773  ?   ?    34.745   5.0040      ?      ? 
1 1 1   23    7   14 o   20.259   4.2988   1.6626   2.1493   9.6832   4.0199  -1.5480   2.5434   29.410   6.9383   11.109   5.0771 18.30062 8.597522 
1 1 1   23    7   15 o   79.190   2.9751   62.773   4.6397   54.270   5.9619   75.830   7.3883   72.638   4.1038   85.741   4.3085 -13.10334 5.950144 
1 1 1   23    7   16 o   30.449   5.2935   11.032   3.2332   13.093   4.1552   7.8689   5.1475   34.564   6.2391   26.333   8.5534 8.231783 10.58709 
1 1 1   23    7   17 o   26.427   4.4259   7.6277   2.3320   10.290   3.4937   5.4889   3.1317   30.615   5.9171   22.240   6.5835 8.375065 8.851810 
1 1 1   23    7   18 o   79.024   3.5755   60.421   5.2413   52.370   6.1842   80.949   9.8754   70.967   4.3571   87.082   5.6702 -16.11450 7.150905 
1 1 1   23    7   19 f   35.090   5.1693   12.971   2.8382   12.351   3.1333   15.805   6.6992   34.360   4.5595   35.820   9.2788 -1.460506 10.33853 
1 1 1   23    7   20 o   19.777   4.6041   3.7819   2.5505  -1.4548   4.0752   7.1539   3.2702   14.447   6.5491   25.106   6.4731 -10.65860 9.208200 
1 1 1   23    7   21 o   35.550   3.5986   13.386   2.5051   13.332   3.2340   13.467   3.9611   35.669   4.5334   35.430   5.5899 0.2382469 7.197168 
1 1 1   23    7   22 o   28.630   4.0551   8.5994   2.2675   5.4756   2.9251   13.304   3.5896   21.949   6.3200   35.311   5.0828 -13.36170 8.110288 
1 1 1   23    7   23 o   44.631   3.4145   20.474   2.9023   19.010   3.5460   23.447   5.0515   42.628   4.1592   46.633   5.4163 -4.004646 6.828955 
1 1 1   23    7   24 o   41.144   3.6981   18.595   2.8291   19.454   3.4826   16.928   4.8515   43.155   4.0350   39.134   6.1985 4.020477 7.396170 
1 1 1   23    7   25 o   26.459   4.3446   7.8590   2.2387   6.7055   2.9211   9.5010   3.4851   24.163   6.0520   28.756   6.2351 -4.593117 8.689254 
1 1 1   23    7   26 o   12.086   3.7514  -0.2392   1.7654   0.8566   2.1041  -2.8453   3.2449   12.669   5.1951   11.502   5.4132 1.166971 7.502772 
1 1 1   23    7   27 o   44.977   3.4972   22.021   3.1229   24.667   4.3947   19.322   4.4384   47.966   4.5810   41.987   5.2854 5.979324 6.994371 
1 1 1   23    7   28 o   24.370   5.9240   7.8135   3.5499   9.0170   4.0815   4.0758   7.1930   27.045   7.3534   21.695   9.2899 5.350449 11.84797 
1 1 1   23    7   29 o   12.778   4.0301  -0.4693   2.1005  -0.4209   2.9904  -0.5165   2.9511   12.865   5.7288   12.691   5.6700 0.1741304 8.060248 
1 1 1   23    7   30 o   21.142   4.9925   5.4613   2.5951   3.3955   3.8389   7.1996   3.5216   18.239   7.1806   24.045   6.9382 -5.806032 9.984935 
1 1 1   23    7   31 o   26.329   5.0497   8.8334   2.7891   11.226   4.0288   6.6312   3.8649   30.003   6.8604   22.656   7.4116 7.346968 10.09937 
1 1 1   23    7   32 o   39.224   4.0503   17.496   3.1555   20.523   4.6968   15.005   4.2601   42.459   5.5310   35.990   5.9186 6.469570 8.100692 
1 1 1   23    7   33 o   15.806   4.4939   1.9547   2.3260  -0.3823   3.3510   4.1278   3.2313   13.172   5.9566   18.441   6.7306 -5.268717 8.987833 
1 1 1   23    7   34 o   43.822   3.8540   22.287   3.3576   24.602   4.7338   19.942   4.7631   46.502   5.0899   41.143   5.7885 5.358868 7.708000 
1 1 1   23    7   35 o   20.113   4.6231   4.8159   2.4093   8.4918   3.4835   1.4451   3.3358   25.431   6.7393   14.795   6.3306 10.63632 9.246289 
1 1 1   23    8    0 o   25.897   5.5193   8.4913   3.5183   8.4913   3.5183   8.4913   3.5183   25.897   7.8055   25.897   7.8055 -0.000000 0.000000 
1 1 1   23    8    1 o   23.313   4.3857   5.9373   2.0482   5.5043   3.3421   6.1977   2.5919   22.634   6.8216   23.993   5.5139 -1.359001 8.771391 
1 1 1   23    8    2 o   56.273   2.4706   32.207   2.7584   27.208   3.8476   37.494   3.9567   51.715   3.7200   60.830   3.2523 -9.115322 4.941202 
1 1 1   23    8    3 o   27.589   3.5001   7.7999   1.8678   6.1256   2.4665   10.051   2.8600   23.885   5.3030   31.294   4.5696 -7.409105 7.000219 
1 1 1   23    8    4 o   60.535   2.6710   37.250   3.1855   36.939   4.1549   37.693   4.9615   60.322   3.4440   60.749   4.0836 -0.4277611 5.341936 
1 1 1   23    8    5 o   12.082   3.7394  -0.3711   1.6574  -0.4938   2.0769  -0.1558   2.7504   11.010   4.8526   13.154   5.6907 -2.143912 7.478750 
1 1 1   23    8    6 o   46.192   2.6289   21.614   2.4146   20.688   3.2183   22.806   3.6521   45.100   3.5680   47.284   3.8619 -2.184242 5.257826 
1 1 1   23    8    7 o   12.957   3.7263   0.4982   1.6122   1.8162   2.1175  -1.3193   2.4867   14.694   5.4378   11.220   5.0962 3.474108 7.452598 
1 1 1   23    8    8 o   26.787   3.7799   7.7693   1.9276   8.3233   2.4615   6.8909   3.0995   28.477   4.3219   25.098   6.2025 3.379406 7.559758 
1 1 1   23    8    9 o   51.307   2.9701   25.998   2.8588   24.281   3.4383   29.844   5.1456   48.849   3.5193   53.764   4.7854 -4.914719 5.940125 
1 1 1   23    8   10 o   32.503   4.6599   11.678   2.8664   12.439   3.6157   10.391   4.7029   34.603   5.2245   30.403   7.7178 4.199821 9.319837 
1 1 1   23    8   11 o   41.530   3.1008   17.479   2.4786   16.818   3.0850   18.684   4.1631   40.580   3.8011   42.480   4.9001 -1.899899 6.201590 
1 1 1   23    8   12 o   25.195   4.5558   7.1974   2.2944   5.8446   3.7018   8.0412   2.9237   23.133   7.2219   27.257   5.5558 -4.124006 9.111677 
1 1 1   23    8   13 o   44.116   3.3139   20.184   2.9232   19.997   4.1672   20.365   4.1017   43.894   4.7468   44.338   4.6254 -0.4435539 6.627754 
1 1 1   23    8   14 o   14.801   4.0333   1.3679   1.8247   2.8888   2.3693  -0.8492   2.8606   17.020   5.8030   12.583   5.6030 4.436973 8.066541 
1 1 1   23    8   15 o   17.675   5.1452   1.7663   2.8038   2.3260   3.3493   0.4554   5.1258   17.337   6.7345   18.013   7.7805 -0.6766777 10.29031 
1 1 1   23    8   16 o   37.483   6.3525   17.139   4.7843   12.572   7.0834   20.971   6.4879   32.074   9.9853   42.893   7.8557 -10.81869 12.70499 
1 1 1   23    8   17 o   25.224   5.1733   6.9154   2.5721   8.1660   4.8098   6.4145   3.0438   26.509   8.2232   23.940   6.2794 2.569494 10.34657 
1 1 1   23    8   18 o   17.394   4.6507   2.4947   2.1423   3.5852   3.5986   1.8961   2.6662   19.246   7.0951   15.541   6.0145 3.704660 9.301330 
1 1 1   23    8   19 o   55.492   4.1919   31.209   4.3747   27.597   5.2400   39.519   7.9473   51.032   5.1340   59.952   6.6280 -8.920349 8.383846 
1 1 1   23    8   20 o   47.259   2.8040   22.852   2.6205   21.343   3.4164   25.009   4.0844   45.471   3.7567   49.046   4.1639 -3.575264 5.608066 
1 1 1   23    8   21 o   25.065   4.7771   7.5966   2.5150   4.9467   4.1737   9.1075   3.1515   21.469   7.6676   28.662   5.7002 -7.192598 9.554234 
1 1 1   23    8   22 o   19.956   4.5205   4.4038   2.0535   3.7367   2.8642   5.1093   2.9456   18.687   6.3804   21.225   6.4056 -2.537907 9.041084 
1 1 1   23    8   23 f   47.259   2.9350   23.088   2.7319   21.864   3.5307   24.914   4.3124   45.862   3.8493   48.656   4.4316 -2.793896 5.869943 
1 1 1   23    8   24 o   51.844   2.9500   28.497   3.0204   32.179   4.1732   24.445   4.3771   55.632   3.7507   48.055   4.5543 7.577641 5.899906 
1 1 1   23    8   25 o   22.467   4.5437   4.6784   2.3793   1.2103   2.9990   10.569   3.9085   14.878   6.1639   30.056   6.6775 -15.17768 9.087488 
1 1 1   23    8   26 o   28.085   4.6786   8.6855   2.5403   6.5049   3.1772   12.550   4.2296   23.484   6.5311   32.685   6.7008 -9.201458 9.357171 
1 1 1   23    8   27 o   22.377   4.7577   5.9060   2.5801   2.2096   3.8085   9.0414   3.5076   17.084   6.9947   27.671   6.4510 -10.58686 9.515348 
1 1 1   23    8   28 o   29.433   5.3457   12.722   3.6679   16.107   4.2385   2.6277   7.3193   38.107   5.5614   20.759   9.1311 17.34788 10.69144 
1 1 1   23    8   29 o   45.583   3.7169   22.993   3.3797   24.923   4.8081   21.108   4.7517   47.647   5.0455   43.519   5.4593 4.127907 7.433795 
1 1 1   23    8   30 o   16.373   4.7838   2.1005   2.5295   2.1046   3.8815   2.0976   3.3349   16.688   6.9692   16.057   6.5550 0.6313496 9.567525 
1 1 1   23    8   31 o   25.802   5.2935   8.6352   2.8901   9.3477   4.2094   7.9998   3.9752   26.768   7.5414   24.836   7.4306 1.932318 10.58709 
1 1 1   23    8   32 o   22.989   5.1771   6.7226   2.7100   8.7298   4.0795   5.1372   3.6256   25.707   7.4838   20.272   7.1557 5.435265 10.35428 
1 1 1   23    8   33 o   37.703   5.3416   18.982   3.6889   17.803   6.4161   19.564   4.5085   34.394   9.1607   41.012   5.4966 -6.617481 10.68326 
1 1 1   23    8   34 o   19.224   4.6649   4.2619   2.3532   7.0909   3.3921   1.6372   3.2672   23.355   6.8323   15.094   6.3532 8.261228 9.329711 
1 1 1   23    8   35 o   15.964   4.5002   2.6805   2.1770   3.1483   2.9237   2.0985   3.2614   16.539   6.3232   15.389   6.4049 1.149883 9.000342 
1 1 1   23    9    0 o   20.651   6.0200   6.1802   3.4673   6.1802   3.4673   6.1802   3.4673   20.651   8.5136   20.651   8.5136 -0.000000 0.000000 
1 1 1   23    9    1 o   83.055   2.7038   71.956   4.3442   62.544   6.8018   78.441   5.6458   78.129   4.3529   87.981   3.2085 -9.851387 5.407634 
1 1 1   23    9    2 o   34.135   3.1826   12.102   2.1298   12.813   2.8038   11.133   3.2747   35.434   3.9563   32.837   4.9863 2.597515 6.365210 
1 1 1   23    9    3 o   34.894   3.1231   12.672   2.1455   14.270   2.9277   10.820   3.1532   37.398   3.9143   32.389   4.8677 5.009216 6.246293 
1 1 1   23    9    4 o   28.451   3.8283   8.8149   2.0458   9.5493   2.5946   7.6078   3.3263   30.533   4.2488   26.368   6.3696 4.164278 7.656672 
1 1 1   23    9    5 o   64.757   2.4034   42.532   3.1085   41.332   4.2646   43.891   4.5405   63.802   3.3421   65.713   3.4548 -1.911224 4.806767 
1 1 1   23    9    6 o   66.152   2.3859   44.503   3.1522   45.437   4.3738   43.493   4.5471   66.908   3.2685   65.397   3.4765 1.510506 4.771721 
1 1 1   23    9    7 o   30.710   3.2294   9.5257   1.9623   8.4788   2.5570   11.025   3.0605   28.718   4.4519   32.701   4.6794 -3.983210 6.458833 
1 1 1   23    9    8 o   29.500   4.2312   9.2372   2.1626   9.1648   2.5054   9.4486   4.2831   29.904   4.1890   29.096   7.3529 0.8077068 8.462414 
1 1 1   23    9    9 o   29.269   4.6905   9.4659   2.5517   9.8264   3.0514   8.6275   4.6536   30.813   4.9514   27.725   7.9678 3.088419 9.380928 
1 1 1   23    9   10 o   95.749   2.8778   93.878   5.4983   93.335   7.5179   94.502   8.0621   95.526   3.9350   95.972   4.2002 -0.4460983 5.755539 
1 1 1   23    9   11 o   24.225   4.6964   6.2443   2.1472   6.8621   4.2002   6.0257   2.4983   24.878   7.6779   23.572   5.4107 1.305742 9.392844 
1 1 1   23    9   12 o   53.764   3.6027   32.236   3.4472   24.978   6.0758   35.682   4.1862   48.409   6.2754   59.118   3.5406 -10.70839 7.205305 
1 1 1   23    9   13 o   20.896   4.4061   4.7506   1.9884   4.1678   2.8669   5.2909   2.7603   19.828   6.3779   21.964   6.0808 -2.135609 8.812108 
1 1 1   23    9   14 o   20.664   4.2933   4.1554   1.8907   2.6872   2.3631   6.7671   3.1517   16.614   5.7856   24.713   6.3447 -8.098310 8.586520 
1 1 1   23    9   15 o   20.556   5.2012   3.8510   2.2083   3.6639   2.4197   4.7835   5.4024   18.559   5.8478   22.552   8.6032 -3.993299 10.40248 
1 1 1   23    9   16 o   38.019   5.1346   16.521   3.3918   16.939   3.9900   15.433   6.4400   40.182   4.9649   35.856   8.9893 4.326572 10.26923 
1 1 1   23    9   17 o   44.962   3.4364   21.204   3.0839   21.564   4.5218   20.891   4.2167   45.258   4.9956   44.666   4.7202 0.5918694 6.872861 
1 1 1   23    9   18 o   31.824   4.5383   11.389   2.7638   11.154   4.2159   11.566   3.6600   31.261   6.9266   32.388   5.8659 -1.126606 9.076651 
1 1 1   23    9   19 o   17.831   4.4392   1.6042   2.2818   6.4658   3.5573  -1.7945   2.9744   23.796   7.0080   11.866   5.4512 11.92992 8.878495 
1 1 1   23    9   20 o   23.714   5.9100   5.1036   3.2310   3.2638   3.7918   9.9802   6.1734   18.906   7.2090   28.522   9.3671 -9.615948 11.81997 
1 1 1   23    9   21 o   32.079   4.6002   11.445   2.7937   13.083   4.5048   10.421   3.5612   33.697   6.9220   30.461   6.0607 3.236050 9.200339 
1 1 1   23    9   22 f   36.765   3.6971   14.499   2.7092   14.540   3.9969   14.464   3.6848   36.708   5.4442   36.822   5.0036 -0.1139526 7.394257 
1 1 1   23    9   23 o   19.669   4.7332   3.5523   2.3076   6.7897   3.7013   1.4937   2.9515   24.076   7.1633   15.262   6.1886 8.814006 9.466357 
1 1 1   23    9   24 o   24.045   4.3447   6.4730   2.1262   4.7104   2.8315   8.7520   3.2196   20.360   6.3081   27.729   5.9761 -7.369261 8.689430 
1 1 1   23    9   25 o   18.447   4.6779   3.6143   2.1905   3.6988   2.9504   3.5105   3.2698   18.483   6.4619   18.411   6.7656 0.7210350E-01 9.355751 
1 1 1   23    9   26 o   20.580   5.0069   4.8007   2.5036   5.8357   3.6906   3.9184   3.4074   22.122   7.2425   19.038   6.9152 3.083330 10.01372 
1 1 1   23    9   27 o   42.102   5.9576   24.466   4.1687   26.562   4.8032   18.066   8.3926   49.532   4.8485   34.671   10.884 14.86181 11.91516 
1 1 1   23    9   28 o   17.630   5.6320  -0.2704   3.1904  -1.2300   3.5073   4.3320   7.6813   13.183   6.0051   22.076   9.5299 -8.892731 11.26407 
1 1 1   23    9   29 o   22.689   5.2710   6.4445   2.7715   5.8917   3.9324   6.9902   3.9068   21.835   7.4760   23.543   7.4325 -1.708424 10.54192 
1 1 1   23    9   30 o   20.560   5.0703   4.8383   2.6988   2.3666   3.6566   7.7953   3.9996   16.675   6.8450   24.445   7.4817 -7.770132 10.14053 
1 1 1   23    9   31 o   17.515   4.8207   2.9942   2.5116   1.3915   3.6381   4.4537   3.4717   15.611   6.6432   19.420   6.9874 -3.809137 9.641315 
1 1 1   23    9   32 o   19.469   5.0475   4.7280   2.5927   3.9264   3.9585   5.3302   3.4311   18.507   7.2899   20.430   6.9832 -1.922857 10.09496 
1 1 1   23    9   33 o   26.706   5.1102   9.3905   2.7956   10.655   4.1406   8.3309   3.7897   28.373   7.2651   25.038   7.1885 3.334913 10.22040 
1 1 1   23    9   34 o   18.468   4.9742   4.1246   2.5834   4.8663   3.4901   3.2258   3.8420   19.519   7.0075   17.416   7.0614 2.102184 9.948350 
1 1 1   23   10    0 o   11.208   4.8686   1.2426   2.9139   1.2426   2.9139   1.2426   2.9139   11.208   6.8853   11.208   6.8853 -0.000000 0.000000 
1 1 1   23   10    1 o   69.447   2.6987   50.205   3.6389   44.228   5.6693   54.393   4.7454   65.668   4.3166   73.225   3.2403 -7.556389 5.397478 
1 1 1   23   10    2 o   49.903   2.6001   25.384   2.5934   26.032   3.6371   24.713   3.6988   50.571   3.5960   49.234   3.7563 1.336708 5.200110 
1 1 1   23   10    3 o   52.394   2.5895   27.678   2.6658   21.179   3.5898   35.668   3.9805   45.530   3.9422   59.258   3.3586 -13.72826 5.178938 
1 1 1   23   10    4 o   57.286   2.4679   33.304   2.8238   31.099   3.8974   35.741   4.0969   55.285   3.5248   59.287   3.4551 -4.001900 4.935849 
1 1 1   23   10    5 o   21.848   4.2436   5.1562   1.8877   5.0850   2.4466   5.2609   2.9676   21.668   5.6048   22.027   6.3733 -0.3592243 8.487155 
1 1 1   23   10    6 o   50.665   2.6141   26.088   2.6205   25.638   3.4492   26.703   4.0300   50.216   3.4344   51.115   3.9421 -0.8989334 5.228297 
1 1 1   23   10    7 o   47.899   3.1572   21.343   2.7937   18.161   3.2789   29.774   5.3369   42.166   3.8880   53.632   4.9755 -11.46545 6.314445 
1 1 1   23   10    8 o   13.997   4.2178   0.4063   1.8069   0.3957   2.0646   0.4413   3.7354   12.168   5.0822   15.825   6.7329 -3.657100 8.435664 
1 1 1   23   10    9 o   36.489   3.7727   13.469   2.6544   12.416   3.2886   15.438   4.4965   34.659   4.7442   38.319   5.8672 -3.660252 7.545334 
1 1 1   23   10   10 o   25.537   4.1615   7.2185   2.0983   5.6477   3.0345   8.6577   2.9046   22.688   6.4068   28.386   5.3129 -5.698767 8.323070 
1 1 1   23   10   11 o   66.387   3.3780   47.484   3.9668   41.771   7.3626   49.820   4.7087   62.851   5.8572   69.923   3.3671 -7.072464 6.756012 
1 1 1   23   10   12 o   29.438   3.7312   9.2127   2.1431   9.0780   3.1473   9.3290   2.9262   28.932   5.6404   29.944   4.8861 -1.011757 7.462412 
1 1 1   23   10   13 o   13.776   3.8682   0.3537   1.7768  -2.0012   2.4927   2.7859   2.5333   10.558   4.9044   16.994   5.9832 -6.435415 7.736431 
1 1 1   23   10   14 o   41.686   4.3346   20.128   3.1226   22.616   3.8255   15.161   5.4054   46.858   4.0820   36.514   7.6479 10.34358 8.669126 
1 1 1   23   10   15 o   43.567   4.3440   21.085   3.5555   23.368   4.6595   17.902   5.5012   47.227   4.9331   39.907   7.1515 7.320591 8.687913 
1 1 1   23   10   16 o   29.051   4.5138   9.4976   2.5214   9.1200   3.9406   9.7593   3.2810   28.268   6.9984   29.834   5.7025 -1.566568 9.027536 
1 1 1   23   10   17 o   22.441   4.1696   5.6179   1.8895   5.6912   2.5331   5.5260   2.8368   22.658   5.6121   22.224   6.1683 0.4332294 8.339226 
1 1 1   23   10   18 o   24.895   4.4381   6.9992   2.2101   7.0866   3.0932   6.9082   3.1590   25.079   6.1952   24.711   6.3566 0.3677216 8.876209 
1 1 1   23   10   19 o   29.024   4.2431   9.4565   2.4346   12.960   3.4575   6.0108   3.4288   35.036   4.9341   23.011   6.9044 12.02555 8.486187 
1 1 1   23   10   20 o   54.462   3.9458   31.504   3.6623   31.124   4.2027   32.704   7.4653   54.809   3.8340   54.115   6.8977 0.6939201 7.891629 
1 1 1   23   10   21 o   16.898   5.1874   0.6640   2.8798   0.3011   3.3366   1.7238   5.7019   14.538   6.2784   19.258   8.2595 -4.719334 10.37489 
1 1 1   23   10   22 o   14.745   4.4503   0.6028   2.3102  -0.5161   3.7698   1.2757   2.9235   14.545   6.4575   14.946   6.1253 -0.4009609 8.900520 
1 1 1   23   10   23 o   17.465   4.5691   2.6312   2.3390  -0.4783   3.6374   4.8236   3.0543   14.290   6.3439   20.639   6.5774 -6.349375 9.138208 
1 1 1   23   10   24 o   29.300   5.2733   10.325   3.1019   9.2127   4.2387   11.608   4.5514   27.558   7.4940   31.042   7.4209 -3.484037 10.54653 
1 1 1   23   10   25 o   50.421   4.8698   28.117   4.7996   35.924   7.8662   23.488   6.0579   55.569   7.0779   45.272   6.6905 10.29654 9.739580 
1 1 1   23   10   26 o   41.807   3.5925   18.740   2.9633   20.930   4.6694   17.264   3.8343   43.631   5.3511   39.983   4.7949 3.647427 7.185068 
1 1 1   23   10   27 o   20.537   5.6450   4.1924   3.4408   6.6120   4.9265   1.8880   4.8077   23.183   8.3253   17.891   7.6259 5.291521 11.29003 
1 1 1   23   10   28 o   30.588   5.8672   11.861   3.4306   13.052   6.5378   11.408   4.0300   30.344   9.6184   30.833   6.7217 -0.4887543 11.73433 
1 1 1   23   10   29 o   30.521   5.3964   13.791   3.7459   5.3304   6.7410   17.571   4.5056   21.768   9.1423   39.274   5.7360 -17.50667 10.79277 
1 1 1   23   10   30 o   17.670   4.8480   3.2531   2.4497   3.9370   3.5844   2.6537   3.3558   18.624   7.0359   16.716   6.6715 1.907488 9.696062 
1 1 1   23   10   31 o   17.155   4.7942   2.9014   2.4491   2.3981   3.5344   3.3662   3.3968   16.585   6.7557   17.724   6.8042 -1.138865 9.588363 
1 1 1   23   10   32 o   16.300   4.5907   2.2759   2.3622   4.4330   3.4001   0.2634   3.2841   18.937   6.9049   13.663   6.0514 5.274605 9.181398 
1 1 1   23   10   33 o   24.689   5.0087   8.0347   2.6021   8.2705   3.6180   7.7820   3.7453   25.179   6.9577   24.200   7.2069 0.9787483 10.01747 
1 1 1   23   10   34 o   29.312   4.9285   11.912   2.9708   14.250   3.8305   8.3837   4.7059   34.797   5.5041   23.828   8.1772 10.96890 9.857067 
1 1 1   23   11    0 o   15.313   5.5554   3.6142   3.0262   3.6142   3.0262   3.6142   3.0262   15.313   7.8565   15.313   7.8565 -0.000000 0.000000 
1 1 1   23   11    1 o   20.322   4.6165   4.2580   2.0898   4.8103   3.3232   3.8967   2.6879   21.333   6.8671   19.311   6.1719 2.021580 9.233077 
1 1 1   23   11    2 o   48.783   2.6505   24.204   2.5824   22.714   3.5497   25.880   3.7637   47.189   3.7612   50.376   3.7356 -3.187588 5.301073 
1 1 1   23   11    3 o   63.903   2.4403   41.397   3.1101   37.271   4.2817   46.006   4.5250   60.516   3.5377   67.290   3.3623 -6.774685 4.880603 
1 1 1   23   11    4 o   59.870   2.4481   36.422   2.9297   35.547   4.0624   37.370   4.2291   59.129   3.4352   60.610   3.4887 -1.481251 4.896114 
1 1 1   23   11    5 o   55.709   2.5200   31.479   2.8001   28.448   3.8444   34.905   4.0868   52.843   3.6376   58.576   3.4884 -5.733624 5.039923 
1 1 1   23   11    6 o   20.119   4.7021   3.7886   1.9966   3.2386   2.3244   5.3360   3.8992   17.748   5.7462   22.490   7.4443 -4.741875 9.404108 
1 1 1   23   11    7 o   70.637   2.7702   49.959   3.7493   47.468   4.6271   54.722   6.3979   68.324   3.3862   72.951   4.3851 -4.627258 5.540329 
1 1 1   23   11    8 o   44.976   3.5511   21.495   3.0654   23.075   3.9237   19.020   4.9107   47.417   4.1375   42.535   5.7725 4.881462 7.102129 
1 1 1   23   11    9 o   33.046   3.3271   11.332   2.1563   11.208   3.3839   11.416   2.7979   32.777   5.1619   33.314   4.1993 -0.5364532 6.654276 
1 1 1   23   11   10 o   34.790   4.5722   13.848   2.8294   11.367   5.0206   15.002   3.4252   31.490   7.9626   38.090   4.4961 -6.600233 9.144324 
1 1 1   23   11   11 f   35.620   3.3590   13.259   2.3723   12.303   3.5071   14.066   3.2210   34.325   5.1086   36.915   4.3627 -2.589329 6.717972 
1 1 1   23   11   12 o   33.817   3.2240   11.836   2.1522   11.807   2.8270   11.876   3.3194   33.861   4.1744   33.772   4.9144 0.8836365E-01 6.448002 
1 1 1   23   11   13 o   26.479   4.2693   7.7163   2.2139   8.4344   3.2072   7.0626   3.0599   27.694   5.9612   25.264   6.1132 2.429859 8.538548 
1 1 1   23   11   14 o   31.224   4.7359   10.684   2.7085   10.540   3.2363   11.021   4.9483   31.671   5.1093   30.778   7.9756 0.8930340 9.471760 
1 1 1   23   11   15 o   21.166   5.5036   4.5292   3.0404   5.2710   3.7367   3.0760   5.2300   21.948   7.2876   20.383   8.2492 1.565311 11.00722 
1 1 1   23   11   16 o   22.639   4.8402   5.7575   2.3454   5.6403   3.7497   5.8327   3.0060   22.486   7.3001   22.791   6.3574 -0.3042183 9.680326 
1 1 1   23   11   17 o   46.440   2.9480   22.336   2.7332   20.975   3.7354   23.903   4.0100   44.929   4.1570   47.951   4.1813 -3.022423 5.896092 
1 1 1   23   11   18 o   31.084   3.7276   10.429   2.2456   8.8335   3.1400   12.098   3.2127   28.243   5.7585   33.925   4.7350 -5.681768 7.455278 
1 1 1   23   11   19 o   57.075   2.8034   34.057   3.1710   37.922   4.3983   29.874   4.5760   60.641   3.6265   53.508   4.2760 7.133465 5.606759 
1 1 1   23   11   20 o   29.250   4.7062   9.3984   2.6872   13.285   4.2665   6.8428   3.4597   34.211   6.4712   24.289   6.8350 9.921347 9.412430 
1 1 1   23   11   21 o   23.223   5.1266   6.2206   2.5524   6.2682   3.1026   6.1208   4.4896   23.365   6.4372   23.080   7.9806 0.2849903 10.25317 
1 1 1   23   11   22 o   17.608   4.7988   2.7251   2.3296   3.0930   3.8234   2.5078   2.9380   18.516   7.1948   16.699   6.3520 1.816376 9.597576 
1 1 1   23   11   23 o   13.295   4.0865  -0.0378   2.0646   1.0258   2.6427  -1.7040   3.3076   14.039   5.7993   12.552   5.7588 1.486360 8.172901 
1 1 1   23   11   24 o   39.615   4.2476   18.202   3.0067   19.471   3.7115   15.779   5.1284   42.871   4.3287   36.359   7.3096 6.512291 8.495197 
1 1 1   23   11   25 o   30.889   4.6134   11.033   2.7542   13.113   4.1634   9.4139   3.6726   33.575   6.4294   28.202   6.6180 5.372675 9.226828 
1 1 1   23   11   26 f   39.201   3.8343   16.966   3.0032   16.619   4.3094   17.293   4.1875   38.712   5.5659   39.689   5.2754 -0.9766655 7.668684 
1 1 1   23   11   27 o   18.102   4.9998   2.8634   2.9585   5.2902   3.3590  -5.5317   6.2474   21.131   6.9095   15.073   7.2284 6.058030 9.999516 
1 1 1   23   11   28 o   22.028   5.9445   5.1112   3.2224   8.5562   6.5490   4.0107   3.7014   24.976   9.4884   19.081   7.1637 5.894993 11.88905 
1 1 1   23   11   29 o   25.661   6.2574   8.6615   3.6178   11.531   6.8105   7.5335   4.2701   27.419   9.7944   23.904   7.7904 3.515318 12.51483 
1 1 1   23   11   30 o   17.098   5.3266   1.0312   3.0064   3.7108   6.2910   0.2381   3.4226   20.077   8.6452   14.119   6.2252 5.958345 10.65327 
1 1 1   23   11   31 o   13.918   4.4703  -0.8291   2.5429   1.3413   4.3873  -1.9271   3.1206   16.258   7.1109   11.579   5.4195 4.679216 8.940683 
1 1 1   23   11   32 o   26.193   6.0906   9.0027   3.4846   14.646   6.3572   6.5789   4.1662   30.436   9.4564   21.949   7.6783 8.487400 12.18111 
1 1 1   23   11   33 o   23.886   5.0509   8.0492   3.5237  -2.1991   6.0503   13.310   4.3347   15.579   7.3493   32.193   6.9307 -16.61424 10.10181 
1 1 1   23   12    0 o   39.571   3.5566   16.138   4.0089   16.138   4.0089   16.138   4.0089   39.571   5.0299   39.571   5.0299 -0.000000 0.000000 
1 1 1   23   12    1 o   63.945   2.7618   42.147   3.4921   38.673   5.2064   44.988   4.7083   61.407   4.2392   66.483   3.5410 -5.075352 5.523561 
1 1 1   23   12    2 o   51.863   2.6971   27.514   2.7878   28.281   3.8210   26.642   4.0765   52.688   3.6261   51.039   3.9935 1.648880 5.394107 
1 1 1   23   12    3 o   17.513   4.1322   3.0206   1.7629   4.1480   2.4156   1.7360   2.5786   19.688   5.7674   15.338   5.9192 4.349936 8.264409 
1 1 1   23   12    4 o   58.114   2.5579   34.486   2.9658   35.791   4.1075   33.065   4.2867   59.311   3.4627   56.918   3.7657 2.392670 5.115739 
1 1 1   23   12    5 o   49.813   3.0399   24.479   2.8412   22.710   3.4139   28.465   5.1245   47.198   3.6166   52.429   4.8870 -5.231339 6.079717 
1 1 1   23   12    6 o   37.941   3.7475   16.294   2.4477   18.131   2.9777   12.466   4.2981   42.177   3.5300   33.706   6.6117 8.471783 7.495010 
1 1 1   23   12    7 f   28.099   4.0004   8.3095   2.1146   7.5135   2.6601   9.6761   3.4855   26.429   5.2183   29.769   6.0647 -3.339613 8.000715 
1 1 1   23   12    8 o   55.935   3.2598   32.402   3.6436   30.741   5.1299   34.093   5.1760   54.446   4.7110   57.424   4.5068 -2.978222 6.519602 
1 1 1   23   12    9 o   48.777   2.8846   24.463   2.7918   24.456   4.2178   24.468   3.7244   48.687   4.3316   48.868   3.8107 -0.1815796 5.769241 
1 1 1   23   12   10 o   17.437   4.8032   2.3645   2.1893   1.7942   4.4557   2.5460   2.5137   18.324   7.5447   16.549   5.9465 1.774975 9.606404 
1 1 1   23   12   11 o   34.241   3.0867   11.987   2.1027   10.896   2.8054   13.386   3.1763   32.492   4.3170   35.989   4.4129 -3.496880 6.173322 
1 1 1   23   12   12 o   14.901   4.0672   1.4468   1.8061   2.7966   2.4903  -0.0511   2.6234   16.932   5.9350   12.871   5.5628 4.061022 8.134471 
1 1 1   23   12   13 o   50.014   2.8509   25.772   2.8497   24.594   3.9499   27.052   4.1153   48.818   4.0455   51.210   4.0181 -2.391674 5.701867 
1 1 1   23   12   14 o   48.987   3.6114   25.420   3.3019   25.687   4.0290   24.875   5.7620   49.848   4.0413   48.125   5.9864 1.722561 7.222803 
1 1 1   23   12   15 o   19.922   5.3637   3.5425   3.0251   4.9448   4.2001   2.0310   4.3606   21.643   7.6956   18.201   7.4737 3.442261 10.72746 
1 1 1   23   12   16 o   49.800   3.2250   25.512   3.1530   28.316   5.0546   23.725   4.0340   51.843   4.8749   47.758   4.2234 4.085091 6.449980 
1 1 1   23   12   17 o   17.791   4.5470   3.0992   2.0784   2.8207   3.0959   3.3277   2.8042   17.530   6.5576   18.051   6.3008 -0.5218391 9.094073 
1 1 1   23   12   18 o   25.855   4.1792   7.4690   2.1472   5.2684   2.9732   9.8676   3.1041   21.666   6.4150   30.045   5.3583 -8.379599 8.358440 
1 1 1   23   12   19 o   36.114   3.4245   13.872   2.4487   16.190   3.4920   11.630   3.4348   39.254   4.4480   32.975   5.2082 6.278717 6.849072 
1 1 1   23   12   20 o   47.601   3.5448   24.163   3.2374   24.214   5.3751   24.134   4.0556   47.206   5.6932   47.996   4.2249 -0.7897377 7.089577 
1 1 1   23   12   21 o   20.005   4.5194   4.2453   2.1879   6.5529   3.1022   1.9617   3.0861   23.888   6.3733   16.123   6.4094 7.765141 9.038770 
1 1 1   23   12   22 o   22.887   5.1748   6.3893   2.8918   8.3182   3.5279   2.4393   5.0484   26.724   6.6252   19.050   7.9512 7.674116 10.34965 
1 1 1   23   12   23 f   27.636   4.5712   9.2528   2.5564   11.230   3.3087   6.3244   4.0265   32.225   5.1337   23.046   7.5649 9.179195 9.142417 
1 1 1   23   12   24 o   45.255   3.8845   22.643   3.4497   27.553   4.9168   17.882   4.8412   50.564   4.8619   39.947   6.0596 10.61763 7.769020 
1 1 1   23   12   25 o   19.213   4.6205   3.7242   2.2388   6.4417   3.3887   1.6195   2.9823   23.173   6.8449   15.254   6.2083 7.918859 9.240912 
1 1 1   23   12   26 o   23.167   5.5082   6.1637   2.9027   4.9489   3.5766   8.5077   4.9682   20.627   7.1239   25.707   8.4031 -5.080105 11.01647 
1 1 1   23   12   27 o   17.293   5.0830   2.0725   2.9077   1.1058   3.9516   3.2139   4.2938   15.979   6.8654   18.608   7.4977 -2.628370 10.16608 
1 1 1   23   12   28 o   21.431   4.8693   5.7645   2.4282   4.1811   3.9462   6.7294   3.0805   19.308   7.3567   23.553   6.3813 -4.244576 9.738663 
1 1 1   23   12   29 o   20.101   4.9472   4.7838   2.3964   5.9962   3.8481   4.0156   3.0628   21.674   7.3955   18.527   6.5733 3.147486 9.894466 
1 1 1   23   12   30 f   42.494   4.1037   20.730   3.4837   19.527   4.8130   22.054   5.0488   41.160   5.8468   43.828   5.7598 -2.668163 8.207359 
1 1 1   23   12   31 o   12.694   3.8986  -0.1237   1.9945   1.9068   2.6063  -2.9932   3.0984   14.645   5.8661   10.742   5.1368 3.903012 7.797298 
1 1 1   23   12   32 o   15.469   4.5508   1.7511   2.3860   0.3149   3.4411   3.0810   3.3114   13.969   6.1898   16.970   6.6728 -3.000470 9.101640 
1 1 1   23   12   33 f   25.909   5.3116   9.0928   2.9083   7.6384   3.8635   10.995   4.4181   23.607   7.3795   28.210   7.6418 -4.602928 10.62328 
1 1 1   23   13    0 o   75.361   2.9466   58.050   6.2404   58.050   6.2404   58.050   6.2404   75.361   4.1671   75.361   4.1671 -0.000000 0.000000 
1 1 1   23   13    1 o   47.004   2.9732   22.492   2.7371   23.652   4.3792   21.747   3.5064   47.878   4.5733   46.130   3.8006 1.747818 5.946371 
1 1 1   23   13    2 o   42.273   2.8288   18.307   2.3728   15.429   3.2900   21.426   3.4253   38.746   4.2455   45.799   3.7395 -7.052380 5.657586 
1 1 1   23   13    3 o   50.746   3.0590   24.725   2.9827   20.389   3.6498   33.442   5.1752   44.575   4.0940   56.917   4.5463 -12.34225 6.118024 
1 1 1   23   13    4 o   26.555   4.0102   7.6487   2.0428   7.5975   2.6730   7.7206   3.1675   26.584   5.2133   26.527   6.0948 0.5733299E-01 8.020302 
1 1 1   23   13    5 o   66.854   2.7130   45.803   3.5287   45.907   4.5038   45.639   5.6787   67.138   3.3541   66.570   4.2652 0.5672836 5.426039 
1 1 1   23   13    6 o   15.960   4.3395   1.5196   2.1320  -1.0726   3.2046   3.5781   2.8557   13.162   5.8938   18.758   6.3709 -5.595163 8.679018 
1 1 1   23   13    7 o   30.595   4.4073   10.305   2.6125   11.108   3.4350   9.2044   4.0236   32.571   5.2731   28.619   7.0634 3.951847 8.814614 
1 1 1   23   13    8 o   18.665   4.0180   2.8187   1.9724   6.8396   2.8899  -0.6877   2.6987   24.967   5.8782   12.363   5.4794 12.60377 8.035978 
1 1 1   23   13    9 o   24.452   4.9831   7.4942   2.6301   1.6193   5.8111   9.0077   2.9495   19.974   8.4433   28.931   5.2947 -8.956367 9.966126 
1 1 1   23   13   10 f   30.247   3.3561   9.4229   2.0205   8.5798   2.7026   10.491   3.0423   28.738   4.7020   31.757   4.7901 -3.018164 6.712217 
1 1 1   23   13   11 o   32.778   3.6891   11.378   2.3427   13.567   3.4269   9.4564   3.2099   36.084   4.7485   29.471   5.6472 6.612890 7.378286 
1 1 1   23   13   12 o   21.628   4.3707   5.1709   2.0363   3.7622   2.9146   6.5141   2.8460   19.017   6.4363   24.238   5.9149 -5.221586 8.741350 
1 1 1   23   13   13 o   38.565   4.0706   15.389   2.9518   14.445   3.5666   17.441   5.2590   37.126   4.8033   40.003   6.5733 -2.876884 8.141207 
1 1 1   23   13   14 o   14.494   4.4174   0.5006   2.0861   0.8665   2.3861  -0.6862   4.2974   13.476   5.5302   15.513   6.8899 -2.036347 8.834821 
1 1 1   23   13   15 o   42.040   3.6737   19.359   2.8933   16.682   4.8164   20.871   3.6191   39.210   6.1417   44.869   4.0330 -5.658958 7.347465 
1 1 1   23   13   16 o   33.847   3.9924   12.470   2.5630   16.985   3.7606   8.5545   3.5025   40.221   4.6749   27.474   6.4731 12.74730 7.984731 
1 1 1   23   13   17 o   67.299   2.6789   46.841   3.5995   46.018   5.2179   47.587   4.9720   66.663   3.9136   67.936   3.6593 -1.273567 5.357895 
1 1 1   23   13   18 o   12.719   3.9253  -0.7274   2.0205   1.2883   2.6829  -3.3690   3.0713   14.571   5.9037   10.867   5.1748 3.703912 7.850623 
1 1 1   23   13   19 o   16.025   4.2769   2.0831   1.9384   0.7613   2.6993   3.4907   2.7854   13.857   5.8008   18.194   6.2865 -4.337813 8.553871 
1 1 1   23   13   20 o   24.192   4.5213   6.7077   2.2241   7.3185   3.2006   6.1374   3.0929   25.263   6.3394   23.121   6.4483 2.141184 9.042622 
1 1 1   23   13   21 o   25.558   4.3293   7.3570   2.1743   6.4603   2.8833   8.5391   3.3106   23.784   6.0464   27.331   6.1979 -3.546906 8.658674 
1 1 1   23   13   22 o   35.003   6.6744   16.721   4.1393   17.204   4.4666   13.782   11.016   39.619   5.6369   30.387   12.100 9.232212 13.34880 
1 1 1   23   13   23 o   19.759   5.8578   3.3595   2.7996   3.7986   2.9086  -2.1727   10.323   18.616   6.4247   20.903   9.7967 -2.286901 11.71551 
1 1 1   23   13   24 o   24.906   4.8821   7.2657   2.4793   8.7397   3.9479   6.3058   3.1858   26.766   7.2118   23.047   6.5826 3.718449 9.764293 
1 1 1   23   13   25 o   15.095   4.1060   0.7882   2.0241   4.3234   2.9535  -2.3425   2.7794   19.442   6.4790   10.748   5.0456 8.694630 8.211913 
1 1 1   23   13   26 o   20.599   5.1922   4.3557   2.5672   3.0972   3.1072   7.0622   4.5566   17.474   6.5630   23.724   8.0475 -6.250381 10.38438 
1 1 1   23   13   27 o   18.430   4.9783   3.3320   2.4923   4.9729   4.0894   2.3624   3.1436   20.549   7.5647   16.312   6.4738 4.236830 9.956607 
1 1 1   23   13   28 o   20.401   4.8563   4.5930   2.4010   7.6698   3.8096   2.5656   3.0925   24.436   7.2667   16.366   6.4443 8.070883 9.712601 
1 1 1   23   13   29 o   26.009   4.8065   8.0500   2.5608   11.605   4.0196   5.6216   3.3223   30.721   6.7266   21.297   6.8673 9.424307 9.612907 
1 1 1   23   13   30 o   18.238   4.8806   3.7416   2.4049   4.3981   3.7895   3.2989   3.1117   19.177   7.2376   17.298   6.5496 1.879580 9.761141 
1 1 1   23   13   31 o   44.530   4.2754   24.074   3.6045   28.751   5.0140   19.071   5.1855   50.359   4.9783   38.700   6.9522 11.65882 8.550843 
1 1 1   23   13   32 o   21.862   5.1418   6.3760   2.6678   5.2881   3.8703   7.3608   3.6824   20.207   7.3670   23.517   7.1751 -3.310904 10.28370 
1 1 1   23   13   33 o   44.761   4.0000   24.136   3.4784   29.523   4.8998   18.662   4.9388   50.859   4.8170   38.662   6.3871 12.19674 7.999943 
1 1 1   23   14    0 o   32.581   3.2298   11.121   2.9025   11.121   2.9025   11.121   2.9025   32.581   4.5677   32.581   4.5677 -0.000000 0.000000 
1 1 1   23   14    1 o   38.785   3.6838   15.718   2.8562   15.477   3.9684   15.977   4.1142   38.495   5.1545   39.076   5.2644 -0.5806389 7.367621 
1 1 1   23   14    2 o   21.515   4.6406   5.0599   2.1934   5.6680   2.9562   4.3150   3.2715   22.691   6.2964   20.339   6.8189 2.352606 9.281284 
1 1 1   23   14    3 f   75.846   2.6038   57.758   3.8652   53.891   4.9144   64.029   6.2585   72.714   3.3793   78.979   3.9621 -6.265305 5.207519 
1 1 1   23   14    4 o   54.694   2.8749   31.037   3.0577   32.095   3.9357   29.425   4.8565   56.071   3.5096   53.317   4.5543 2.753956 5.749714 
1 1 1   23   14    5 o   49.193   3.5342   23.129   3.0034   29.603   6.3345   21.252   3.4112   52.825   5.9957   45.562   3.7435 7.262600 7.068410 
1 1 1   23   14    6 o   32.583   4.2008   11.408   2.6793   12.043   3.8029   10.783   3.7754   33.809   5.6242   31.357   6.2416 2.451952 8.401698 
1 1 1   23   14    7 o   23.778   3.9783   5.5629   2.4370   11.917   3.4086  -1.0815   3.4855   33.796   5.0429   13.759   6.1544 20.03700 7.956545 
1 1 1   23   14    8 o   16.406   4.4461   1.0742   2.0085   4.5366   3.6358  -0.4464   2.4095   20.911   7.1864   11.901   5.2370 9.009919 8.892156 
1 1 1   23   14    9 o   46.249   2.8130   22.164   2.5802   23.713   3.5172   20.359   3.7966   48.112   3.6553   44.385   4.2768 3.726688 5.626040 
1 1 1   23   14   10 o   13.933   4.0439   0.9035   1.8078   0.5229   2.6563   1.2319   2.4674   13.632   5.7327   14.235   5.7052 -0.6030912 8.087833 
1 1 1   23   14   11 o   31.381   3.8889   10.574   2.3875   9.7873   3.3221   11.413   3.4336   29.875   5.7657   32.887   5.2203 -3.012255 7.777840 
1 1 1   23   14   12 o   40.626   3.1745   17.187   2.5768   16.801   3.5512   17.617   3.7447   40.170   4.4202   41.082   4.5576 -0.9118767 6.349005 
1 1 1   23   14   13 o   72.984   3.3519   58.174   4.4517   62.269   5.4207   49.689   7.8022   77.884   3.4800   68.084   5.7299 9.800484 6.703847 
1 1 1   23   14   14 o   21.322   5.0238   4.2383   2.3025   3.1188   2.6916   7.2921   4.4457   17.586   6.1698   25.059   7.9303 -7.473011 10.04766 
1 1 1   23   14   15 o   23.665   4.7374   5.1699   2.3783   10.615   4.2048   2.6082   2.8840   30.387   7.0492   16.944   6.3310 13.44344 9.474846 
1 1 1   23   14   16 o   13.152   3.9943  -0.1095   1.9786  -2.3175   3.1224   1.3721   2.5577   11.781   5.4789   14.523   5.8136 -2.742140 7.988509 
1 1 1   23   14   17 o   57.425   2.8462   34.239   3.2649   36.106   4.7602   32.581   4.4864   58.891   4.0416   55.960   4.0086 2.930126 5.692361 
1 1 1   23   14   18 o   43.853   3.1762   20.280   2.7831   20.669   3.8792   19.867   3.9951   44.345   4.3739   43.361   4.6067 0.9835243 6.352416 
1 1 1   23   14   19 o   39.100   3.3853   16.280   2.6348   17.690   3.6855   14.807   3.7683   40.969   4.4978   37.231   5.0607 3.738720 6.770570 
1 1 1   23   14   20 o   53.317   2.8900   29.713   3.0793   31.378   4.4254   28.149   4.2874   54.792   4.0384   51.842   4.1351 2.950325 5.779911 
1 1 1   23   14   21 o   25.635   4.8099   7.0418   2.4338   5.2562   2.9787   10.628   4.2214   21.371   6.4400   29.900   7.1460 -8.529270 9.619753 
1 1 1   23   14   22 o   24.876   5.0847   7.4835   2.6822   8.1124   3.6564   6.7507   3.9466   26.089   6.9003   23.663   7.4702 2.426130 10.16947 
1 1 1   23   14   23 o   26.457   5.1133   8.5049   2.6196   8.5866   3.0764   8.2894   4.9959   27.386   5.7947   25.528   8.4265 1.857716 10.22670 
1 1 1   23   14   24 f   27.148   4.3632   8.5331   2.3181   10.152   3.4255   7.1656   3.1486   29.670   5.9824   24.625   6.3529 5.044893 8.726349 
1 1 1   23   14   25 f   21.720   5.2804   5.3172   2.6330   4.5992   3.1878   6.8584   4.6706   19.963   6.7312   23.478   8.1378 -3.515097 10.56088 
1 1 1   23   14   26 o   42.612   4.2782   20.585   3.6266   19.530   4.8436   21.932   5.4712   41.567   5.8263   43.657   6.2662 -2.089340 8.556336 
1 1 1   23   14   27 o   29.915   4.6060   11.064   2.6727   9.3085   4.2743   12.190   3.4247   26.772   7.6177   33.058   5.1798 -6.286533 9.211972 
1 1 1   23   14   28 o   16.320   4.5450   0.3127   2.3219   6.3118   4.0623  -2.5980   2.8296   22.109   7.5965   10.531   4.9920 11.57835 9.089901 
1 1 1   23   14   29 o   12.382   4.0700  -2.1062   2.4988  -4.5315   3.8715  -0.3743   3.2715   11.513   5.5615   13.251   5.9437 -1.737737 8.139944 
1 1 1   23   14   30 o   37.657   3.9483   16.451   2.9580   17.536   4.4609   15.600   3.9516   38.561   5.7842   36.753   5.3759 1.807995 7.896645 
1 1 1   23   14   31 o   14.223   4.3155   0.9969   2.1816   1.5357   3.3356   0.5941   2.8839   15.077   6.3862   13.369   5.8061 1.707606 8.631013 
1 1 1   23   14   32 o   32.841   4.4443   13.241   2.7896   13.658   4.4561   12.972   3.5773   32.283   7.0941   33.399   5.3554 -1.115807 8.888552 
1 1 1   23   15    0 o   10.168   4.7087  -0.0173   3.2422  -0.0173   3.2422  -0.0173   3.2422   10.168   6.6591   10.168   6.6591 -0.000000 0.000000 
1 1 1   23   15    1 o   42.750   4.1663   18.023   3.2688   22.847   6.2291   16.189   3.8400   46.048   6.7638   39.452   4.8666 6.595234 8.332606 
1 1 1   23   15    2 o   20.236   4.5990   4.3574   2.1085   4.3281   2.9724   4.3871   2.9913   20.178   6.4945   20.294   6.5135 -0.1162300 9.198092 
1 1 1   23   15    3 o   36.011   3.3169   13.324   2.3192   13.996   3.7965   12.924   2.9294   36.583   5.1889   35.439   4.1329 1.144073 6.633710 
1 1 1   23   15    4 o   50.450   2.8785   25.755   2.8589   28.509   4.5404   23.945   3.6800   52.562   4.3191   48.338   3.8065 4.223465 5.757099 
1 1 1   23   15    5 o   65.400   2.7477   43.460   3.5482   46.561   5.5469   41.312   4.6162   67.249   4.1241   63.551   3.6319 3.698822 5.495366 
1 1 1   23   15    6 o   32.941   4.2561   11.451   2.6988   16.099   4.1302   7.9884   3.5652   39.165   5.2729   26.717   6.6824 12.44772 8.512227 
1 1 1   23   15    7 o   19.999   5.3237   1.8764   2.5886   7.7118   5.4978   0.2143   2.9342   26.133   8.8397   13.866   5.9352 12.26703 10.64741 
1 1 1   23   15    8 o   30.808   4.5051   10.380   2.6203   11.258   4.2760   9.8514   3.3158   31.585   6.9567   30.032   5.7261 1.552778 9.010204 
1 1 1   23   15    9 o   60.085   2.6017   37.046   3.1226   36.320   4.2946   37.860   4.5485   59.491   3.6095   60.679   3.7480 -1.188000 5.203431 
1 1 1   23   15   10 o   13.229   3.9241  -0.3056   1.8424   2.1627   2.8381  -2.1034   2.4222   16.237   6.2236   10.221   4.7813 6.015968 7.848197 
1 1 1   23   15   11 o   33.331   3.6841   11.708   2.4505   10.857   3.3430   12.695   3.6027   32.025   5.2193   34.637   5.2007 -2.611626 7.368122 
1 1 1   23   15   12 o   16.279   4.5797  -0.2452   2.2983  -2.6331   2.7588   5.1717   4.1551   10.664   5.0108   21.893   7.6672 -11.22923 9.159345 
1 1 1   23   15   13 o   28.696   4.9026   8.5178   2.5026   7.4505   2.8873   11.742   5.0181   25.898   5.7270   31.494   7.9588 -5.595627 9.805148 
1 1 1   23   15   14 o   80.470   2.4875   66.672   3.9976   69.832   5.6089   63.410   5.6991   82.483   3.4000   78.457   3.6320 4.026764 4.975096 
1 1 1   23   15   15 o   34.374   4.5529   14.062   2.9285   9.0816   4.5078   17.700   3.8522   27.722   7.8022   41.025   4.6949 -13.30309 9.105869 
1 1 1   23   15   16 o   20.963   4.2775   4.8307   2.1102   1.7339   3.0658   7.6188   2.9089   15.830   6.3532   26.097   5.7293 -10.26682 8.555035 
1 1 1   23   15   17 o   25.783   4.1736   7.8763   2.3493   2.8592   3.4917   12.026   3.1755   17.872   6.8899   33.694   4.7123 -15.82163 8.347215 
1 1 1   23   15   18 o   33.491   3.5746   11.980   2.3943   12.034   3.3922   11.926   3.3800   33.568   5.0527   33.414   5.0577 0.1540604 7.149178 
1 1 1   23   15   19 o   40.248   3.3266   17.188   2.6753   17.185   3.7060   17.191   3.8659   40.296   4.5984   40.200   4.8083 0.9585571E-01 6.653225 
1 1 1   23   15   20 o   25.247   4.4038   7.3746   2.2168   8.1426   3.0960   6.5666   3.1757   26.738   5.9453   23.757   6.4983 2.980904 8.807619 
1 1 1   23   15   21 o   42.557   3.8143   18.570   3.1246   15.556   3.8336   24.536   5.3928   37.946   5.0513   47.168   5.7166 -9.221207 7.628614 
1 1 1   23   15   22 o   13.160   4.0672   0.0361   2.0185   0.4807   2.6034  -0.6339   3.1960   13.161   5.6107   13.160   5.8896 0.4901886E-03 8.134320 
1 1 1   23   15   23 f   26.141   6.0159   0.0000   0.0000  ?   ?    7.9385   3.0819  ?   ?    26.141   6.0159      ?      ? 
1 1 1   23   15   24 o   26.352   4.6870   6.9091   2.5779   3.1878   3.1512   14.440   4.4827   17.685   6.6158   35.019   6.6410 -17.33423 9.374000 
1 1 1   23   15   25 o   16.058   4.6552   1.9487   2.2929   2.4165   2.7206   0.8019   4.2601   15.988   6.1035   16.127   7.0307 -0.1393347 9.310405 
1 1 1   23   15   26 o   35.162   4.4001   14.548   2.9620   13.973   4.5787   14.962   3.8842   33.719   7.0211   36.605   5.3055 -2.886223 8.800202 
1 1 1   23   15   27 o   25.962   4.4812   9.0145   2.5882   3.7762   4.1909   12.244   3.2908   18.752   7.4645   33.172   4.9603 -14.41940 8.962367 
1 1 1   23   15   28 o   32.014   4.7664   12.310   2.8517   13.514   4.8077   11.657   3.5420   32.476   7.5402   31.551   5.8327 0.9251862 9.532825 
1 1 1   23   15   29 o   20.894   5.1443   5.5401   2.5648   6.1204   4.3083   5.2215   3.1921   21.449   7.7773   20.340   6.7357 1.109337 10.28860 
1 1 1   23   15   30 o   28.844   5.0167   10.824   2.8132   11.116   4.6046   10.651   3.5536   28.333   7.8569   29.355   6.2401 -1.022076 10.03341 
1 1 1   23   15   31 o   28.888   4.7671   10.879   2.7015   9.3666   4.1526   11.989   3.5571   26.226   7.5232   31.549   5.8569 -5.322374 9.534259 
1 1 1   23   15   32 o   20.291   5.0173   5.5237   2.4705   5.6796   4.0170   5.4289   3.1330   20.302   7.4943   20.281   6.6731 0.2090645E-01 10.03464 
1 1 1   23   16    0 o   10.443   4.6106   0.9247   2.7043   0.9247   2.7043   0.9247   2.7043   10.443   6.5204   10.443   6.5204 -0.000000 0.000000 
1 1 1   23   16    1 o   11.976   5.1538   0.0000   0.0000  ?   ?   -0.0064   2.2334  ?   ?    11.976   5.1538      ?      ? 
1 1 1   23   16    2 o   42.283   3.6813   0.0000   0.0000  ?   ?    18.319   3.1131  ?   ?    42.283   3.6813      ?      ? 
1 1 1   23   16    3 o   19.562   4.7951   3.9982   2.2534   2.1464   4.2920   4.7029   2.6476   18.388   7.4602   20.736   6.0265 -2.348204 9.590224 
1 1 1   23   16    4 o   47.612   3.8360   24.312   3.2105   23.013   6.1250   24.804   3.7699   46.096   6.6437   49.128   3.8368 -3.031712 7.672029 
1 1 1   23   16    5 o   59.481   2.8476   36.577   3.3158   36.951   4.2894   36.023   5.2268   60.052   3.5714   58.910   4.4362 1.141941 5.695179 
1 1 1   23   16    6 o   48.051   3.3898   24.492   3.2040   27.620   4.3724   20.865   4.7085   51.645   4.2332   44.458   5.2955 7.187023 6.779552 
1 1 1   23   16    7 o   29.446   4.6958   8.6984   2.5380   13.212   4.7081   6.8494   3.0133   34.114   7.1318   24.779   6.1107 9.335894 9.391633 
1 1 1   23   16    8 o   33.404   3.8035   12.225   2.4174   10.124   3.5899   13.969   3.2698   30.189   6.1590   36.619   4.4646 -6.429930 7.606925 
1 1 1   23   16    9 o   63.928   2.6621   42.191   3.3948   43.506   4.6850   40.738   4.9261   65.059   3.6005   62.798   3.9222 2.261715 5.324221 
1 1 1   23   16   10 o   47.184   2.9886   23.136   2.8114   25.575   4.0298   20.824   3.9242   49.677   4.0560   44.691   4.3904 4.985764 5.977199 
1 1 1   23   16   11 o   50.091   3.1984   25.989   3.1629   24.675   4.1134   27.889   4.9470   48.701   4.2232   51.482   4.8046 -2.781620 6.396825 
1 1 1   23   16   12 o   37.631   4.0747   15.283   2.8337   15.034   3.4951   15.759   4.8410   37.864   4.6153   37.397   6.7164 0.4673004 8.149311 
1 1 1   23   16   13 o   13.111   4.3386  -2.2416   2.3271  -2.3645   2.6422  -1.8163   4.9139   10.565   4.9525   15.656   7.1251 -5.091226 8.677269 
1 1 1   23   16   14 o   19.805   4.4636   4.3091   1.9892   4.1806   2.8017   4.4397   2.8248   19.561   6.3063   20.049   6.3186 -0.4879742 8.927150 
1 1 1   23   16   15 o   17.009   4.8076   1.6377   2.4898   4.0145   3.9510   0.0722   3.2066   19.944   7.4184   14.073   6.1172 5.871346 9.615277 
1 1 1   23   16   16 o   26.954   4.4001   8.3191   2.3261   9.0604   3.2230   7.5132   3.3606   28.395   5.8743   25.512   6.5526 2.883055 8.800216 
1 1 1   23   16   17 o   20.478   4.3261   4.4467   2.0562   2.0825   2.8210   7.1262   3.0033   15.915   6.1809   25.041   6.0546 -9.126449 8.652249 
1 1 1   23   16   18 o   16.102   4.3541   2.2667   1.9592   2.2574   2.7070   2.2769   2.8390   16.003   6.0942   16.201   6.2203 -0.1987705 8.708148 
1 1 1   23   16   19 o   16.041   4.0626   1.8367   1.9249   4.6738   2.6785  -1.1935   2.7681   20.289   6.1053   11.792   5.3614 8.497500 8.125239 
1 1 1   23   16   20 o   44.761   3.4784   21.298   3.0072   20.568   3.7700   22.576   4.9859   44.106   4.2739   45.416   5.4892 -1.310612 6.956796 
1 1 1   23   16   21 o   31.090   4.6566   11.832   2.7971   13.979   3.6048   8.5830   4.4340   35.924   5.0173   26.256   7.8462 9.668163 9.313175 
1 1 1   23   16   22 o   30.125   4.2461   10.407   2.5081   11.746   3.5234   9.0318   3.5712   32.659   5.3942   27.591   6.5590 5.067579 8.492280 
1 1 1   23   16   23 o   15.055   5.9880   0.0000   0.0000  ?   ?    1.7848   2.6949  ?   ?    15.055   5.9880      ?      ? 
1 1 1   23   16   24 o   27.301   4.8709   9.6297   3.2238   14.694   4.1912   2.2927   5.0450   36.173   5.7933   18.429   7.8321 17.74403 9.741879 
1 1 1   23   16   25 o   18.125   4.6358   1.5196   2.0356  -0.3612   2.3135   7.9684   4.2838   11.391   5.0579   24.859   7.7704 -13.46762 9.271559 
1 1 1   23   16   26 f   17.575   4.9341   3.0096   2.4640   3.4739   4.3829   2.7950   2.9793   18.566   7.5363   16.583   6.3707 1.982998 9.868177 
1 1 1   23   16   27 o   31.634   4.4463   11.704   2.6441   13.382   4.3426   10.716   3.3333   32.976   6.8162   30.291   5.7110 2.684113 8.892506 
1 1 1   23   16   28 o   18.703   4.7774   4.1812   2.3522   2.6104   3.8527   5.1146   2.9700   17.045   7.0164   20.360   6.4858 -3.314949 9.554885 
1 1 1   23   16   29 o   16.496   4.6422   2.7595   2.3474   1.1947   3.8534   3.6829   2.9601   15.333   6.6856   17.659   6.4423 -2.325954 9.284422 
1 1 1   23   16   30 o   35.653   4.2211   14.797   2.8955   19.105   4.4944   11.739   3.7860   40.522   5.5456   30.784   6.3653 9.737429 8.442240 
1 1 1   23   16   31 o   54.775   3.5200   34.861   3.7640   29.570   5.5975   39.228   5.0855   50.003   5.5971   59.547   4.2701 -9.544155 7.039986 
1 1 1   23   17    0 o   26.561   4.5145   8.3805   2.9388   8.3805   2.9388   8.3805   2.9388   26.561   6.3845   26.561   6.3845 -0.000000 0.000000 
1 1 1   23   17    1 o   13.294   3.6852   0.2561   1.6499  -2.3383   2.3362   2.8373   2.3303   9.7943   4.6047   16.794   5.7550 -6.999401 7.370462 
1 1 1   23   17    2 o   14.395   4.1744   0.0745   1.9075   2.9830   3.3112  -1.3702   2.3337   18.124   6.7813   10.666   4.8700 7.457855 8.348853 
1 1 1   23   17    3 o   28.664   5.5178   9.8524   2.9902   8.0397   6.3090   10.378   3.3959   26.539   9.4322   30.788   5.7289 -4.249207 11.03568 
1 1 1   23   17    4 o   13.441   4.1755  -0.1029   2.0281  -2.2697   4.0161   0.6388   2.3497   13.789   6.3344   13.092   5.4419 0.6972017 8.350994 
1 1 1   23   17    5 o   72.984   3.5474   53.851   4.9480   63.790   8.6026   48.937   6.0486   77.400   5.5572   68.569   4.4106 8.830467 7.094806 
1 1 1   23   17    6 o   45.293   4.0585   0.0000   0.0000  ?   ?    21.236   3.6764  ?   ?    45.293   4.0585      ?      ? 
1 1 1   23   17    7 o   26.642   4.4754   7.5935   2.3232   10.359   3.7581   5.8830   2.9556   30.389   6.3858   22.895   6.2720 7.493773 8.950773 
1 1 1   23   17    8 o   31.707   4.2063   9.5456   2.4961   17.408   4.4682   5.9788   3.0095   40.370   5.5341   23.044   6.3360 17.32602 8.412580 
1 1 1   23   17    9 o   33.418   3.5915   11.849   2.3924   11.340   3.4747   12.308   3.2987   32.643   5.3223   34.193   4.8238 -1.549549 7.183013 
1 1 1   23   17   10 o   42.861   3.6514   19.880   2.9924   21.091   3.8024   17.911   4.8501   45.017   4.2233   40.704   5.9577 4.312805 7.302791 
1 1 1   23   17   11 o   19.347   5.2977   2.8942   2.6335   2.1673   3.0652   4.9436   5.1466   16.509   6.4364   22.185   8.4163 -5.675758 10.59536 
1 1 1   23   17   12 o   32.972   4.4515   12.173   2.7265   12.460   3.3794   11.637   4.6146   34.340   4.9205   31.603   7.4197 2.736973 8.903013 
1 1 1   23   17   13 o   48.657   2.8308   24.626   2.7537   25.016   3.8637   24.222   3.9258   49.080   3.9361   48.233   4.0696 0.8468704 5.661670 
1 1 1   23   17   14 o   14.651   4.1781   0.4050   1.9661  -1.4313   2.5013   3.3743   3.1807   10.966   5.0213   18.337   6.6791 -7.371193 8.356130 
1 1 1   23   17   15 o   39.690   4.2137   18.032   3.0931   14.362   4.8060   20.627   4.0413   35.178   7.0798   44.202   4.5714 -9.023655 8.427398 
1 1 1   23   17   16 o   24.487   4.5187   6.7219   2.2617   5.0221   3.0210   8.8897   3.4115   21.052   6.5144   27.922   6.2640 -6.870028 9.037403 
1 1 1   23   17   17 o   24.340   4.0412   6.8544   2.0579   9.3511   2.7924   3.8862   3.0447   29.676   4.7048   19.004   6.5720 10.67164 8.082434 
1 1 1   23   17   18 f   30.569   3.9298   10.413   2.3159   7.7432   3.2266   13.249   3.3262   25.883   6.2865   35.254   4.7174 -9.370977 7.859673 
1 1 1   23   17   19 o   53.933   3.3165   31.192   3.4127   31.452   4.2584   30.725   5.7057   54.796   3.8857   53.070   5.3756 1.725807 6.632927 
1 1 1   23   17   20 o   16.562   4.4898   2.5364   2.1257   3.4926   2.5668   0.4490   3.7924   17.857   6.0400   15.267   6.6446 2.589972 8.979552 
1 1 1   23   17   21 o   59.219   2.8331   36.893   3.3474   33.597   4.5967   40.614   4.8842   56.357   4.0782   62.081   3.9337 -5.724712 5.666187 
1 1 1   23   17   22 o   42.764   3.7315   20.098   3.0921   14.449   4.2499   26.452   4.5072   35.863   5.9251   49.665   4.5375 -13.80218 7.462994 
1 1 1   23   17   23 o   15.961   4.6073   1.8262   2.3582   0.2990   3.8338   2.7557   2.9910   15.085   6.6221   16.836   6.4076 -1.751078 9.214661 
1 1 1   23   17   24 o   19.286   4.7517   4.4480   2.2691   5.2925   2.6142   1.8673   4.5698   21.190   5.9344   17.382   7.4226 3.807804 9.503335 
1 1 1   23   17   25 o   15.560   4.7681   0.6070   2.8622   2.7574   3.9033  -1.8940   4.2095   17.417   7.0978   13.704   6.3686 3.713189 9.536164 
1 1 1   23   17   26 o   32.684   4.9131   12.832   3.0592   15.935   4.9343   10.895   3.8991   35.671   7.1687   29.698   6.7205 5.972519 9.826247 
1 1 1   23   17   27 o   39.230   3.9430   17.192   3.0498   20.006   4.8344   15.331   3.9307   41.632   5.8061   36.829   5.3365 4.802849 7.886049 
1 1 1   23   17   28 o   12.405   4.0437  -1.2525   2.2148  -0.0364   3.7256  -1.9172   2.7543   14.063   6.3241   10.747   5.0410 3.316127 8.087405 
1 1 1   23   17   29 o   18.099   4.9266   3.5263   2.6315   5.6509   3.7536   1.4729   3.6903   20.763   7.2858   15.436   6.6334 5.326782 9.853172 
1 1 1   23   17   30 o   33.698   4.8820   14.883   3.1894   12.181   4.8375   16.960   4.2419   29.385   8.0125   38.010   5.5799 -8.624643 9.763967 
1 1 1   23   18    0 f   29.747   3.9133   9.9053   2.9699   9.9053   2.9699   9.9053   2.9699   29.747   5.5343   29.747   5.5343 -0.000000 0.000000 
1 1 1   23   18    1 o   55.920   2.7773   31.985   3.0876   29.375   4.1018   35.397   4.6901   53.353   3.8440   58.487   4.0095 -5.134720 5.554528 
1 1 1   23   18    2 o   19.326   5.0678   3.6534   2.4457   2.0985   4.9933   4.1441   2.8052   19.078   7.9318   19.575   6.3101 -0.4963570 10.13566 
1 1 1   23   18    3 o   30.771   4.4930   10.605   2.6517   10.572   4.0420   10.631   3.5134   30.502   6.8011   31.041   5.8730 -0.5383892 8.985960 
1 1 1   23   18    4 o   12.802   3.9232  -0.5177   1.8916  -1.8386   2.5075   1.2267   2.8816   10.672   4.9426   14.931   6.0939 -4.259481 7.846340 
1 1 1   23   18    5 o   28.160   5.9978   7.7354   3.6081   15.414   6.5190   4.3445   4.3321   35.437   9.1408   20.883   7.7679 14.55387 11.99562 
1 1 1   23   18    6 o   59.946   3.1214   37.221   3.7185   40.129   5.6544   35.006   4.9361   61.903   4.5671   57.989   4.2560 3.914085 6.242771 
1 1 1   23   18    7 o   45.587   3.6456   22.339   3.2239   20.589   5.0908   23.510   4.1656   43.717   5.8224   47.457   4.3888 -3.739681 7.291268 
1 1 1   23   18    8 f   34.207   5.0080   13.369   3.3044   13.061   4.4895   13.734   4.8813   33.899   6.8616   34.514   7.2964 -0.6150322 10.01592 
1 1 1   23   18    9 f   15.020   4.4001   0.8450   2.0475   2.1787   3.5827   0.1981   2.4952   17.257   6.8915   12.784   5.4728 4.473081 8.800200 
1 1 1   23   18   10 o   20.466   4.8109   4.5301   2.2414   4.5511   3.7933   4.5188   2.7783   20.721   7.3189   20.211   6.2459 0.5102978 9.621716 
1 1 1   23   18   11 o   58.537   3.5698   36.208   4.1636   34.159   5.6006   38.740   6.2253   56.774   4.9323   60.300   5.1620 -3.525589 7.139585 
1 1 1   23   18   12 o   22.729   5.4240   5.8955   2.8905   5.9931   3.6936   5.7412   4.6429   22.801   7.2297   22.657   8.0876 0.1433334 10.84798 
1 1 1   23   18   13 o   30.835   4.2224   10.573   2.5467   12.365   3.6550   8.8816   3.5505   33.872   5.3954   27.798   6.4966 6.073881 8.444860 
1 1 1   23   18   14 o   47.576   3.2960   23.851   3.1286   26.239   4.5736   21.751   4.2892   49.847   4.5877   45.306   4.7336 4.540985 6.591944 
1 1 1   23   18   15 o   32.872   4.6656   13.018   2.9158   9.0764   4.5912   15.682   3.7747   27.384   7.9287   38.361   4.9200 -10.97697 9.331209 
1 1 1   23   18   16 o   20.735   4.6132   4.7601   2.0901   4.2248   2.6680   5.6104   3.3629   19.439   6.1426   22.031   6.8844 -2.591801 9.226419 
1 1 1   23   18   17 o   17.804   4.7692   3.0929   2.2223   3.5296   2.5834   1.8502   4.3584   18.026   6.0595   17.583   7.3664 0.4430866 9.538419 
1 1 1   23   18   18 o   15.694   4.3985   1.9042   2.1232   3.1097   2.4896  -1.3109   4.0659   17.127   5.9409   14.261   6.4878 2.865871 8.796912 
1 1 1   23   18   19 o   24.062   5.1379   6.8229   2.5555   6.4864   3.0912   7.5494   4.5420   23.483   6.4059   24.641   8.0346 -1.158035 10.27572 
1 1 1   23   18   20 o   23.366   4.8139   6.5432   2.3647   6.5636   3.0731   6.5137   3.7025   23.570   6.3683   23.163   7.2208 0.4064598 9.627808 
1 1 1   23   18   21 o   22.270   4.6895   5.3634   2.3610   2.8312   3.0651   9.0580   3.7024   17.064   6.4888   27.477   6.7720 -10.41271 9.378921 
1 1 1   23   18   22 o   48.218   3.3714   25.212   3.2429   26.339   4.5092   24.006   4.6673   49.495   4.5552   46.940   4.9715 2.555363 6.742844 
1 1 1   23   18   23 o   17.733   5.0012   2.9348   2.6100   2.9961   3.2624   2.8258   4.3499   17.327   6.6639   18.139   7.4592 -0.8119831 10.00236 
1 1 1   23   18   24 o   14.615   4.3605   0.9425   2.2281   2.3695   3.2159  -0.3749   3.0900   16.275   6.5173   12.956   5.7947 3.319791 8.720916 
1 1 1   23   18   25 o   37.300   4.3752   16.836   3.0480   14.452   4.7799   18.469   3.9569   33.755   7.2874   40.844   4.8439 -7.088795 8.750414 
1 1 1   23   18   26 o   16.378   5.0450   0.7060   3.2100  -1.8758   4.5210   3.3306   4.5584   14.187   6.5957   18.569   7.6358 -4.382127 10.09005 
1 1 1   23   18   27 o   42.847   4.0306   21.027   3.4156   25.265   5.3144   18.045   4.4584   46.417   5.7246   39.277   5.6755 7.140110 8.061174 
1 1 1   23   18   28 o   21.448   5.1022   5.8656   2.6527   8.1506   3.9542   3.9957   3.5770   24.547   7.4245   18.350   7.0004 6.196644 10.20438 
1 1 1   23   18   29 o   19.379   5.0632   4.7400   2.6149   4.2300   3.7988   5.1993   3.6048   18.697   7.1908   20.062   7.1298 -1.364985 10.12633 
1 1 1   23   18   30 o   30.013   4.8212   11.891   2.8073   11.419   4.3134   12.238   3.6975   28.722   7.4479   31.304   6.1242 -2.581896 9.642469 
1 1 1   23   19    0 o   11.003   4.7247   1.3866   2.6777   1.3866   2.6777   1.3866   2.6777   11.003   6.6818   11.003   6.6818 -0.000000 0.000000 
1 1 1   23   19    1 o   19.622   4.4525   4.1864   1.9864   3.7710   2.8162   4.5976   2.8021   18.855   6.3266   20.388   6.2669 -1.532833 8.905088 
1 1 1   23   19    2 o   32.552   3.3895   11.158   2.1960   12.555   3.1429   9.8245   3.0696   34.629   4.5379   30.475   5.0362 4.154360 6.779032 
1 1 1   23   19    3 o   29.071   4.6222   11.002   2.5414   5.4632   4.8295   13.123   2.9887   22.626   8.2313   35.515   4.2077 -12.88925 9.244390 
1 1 1   23   19    4 o   48.544   4.1258   24.276   3.8692   29.888   6.5814   21.312   4.7831   52.359   6.2849   44.728   5.3468 7.630791 8.251544 
1 1 1   23   19    5 o   23.440   5.2122   3.0922   2.4468   12.991   5.7285   0.8832   2.7061   32.752   8.6253   14.127   5.8542 18.62439 10.42438 
1 1 1   23   19    6 o   46.690   4.4704   25.369   3.5664   27.626   4.3027   20.413   6.3748   51.542   4.1740   41.839   7.9066 9.703239 8.940701 
1 1 1   23   19    7 o   32.890   3.9198   11.817   2.4944   12.751   3.4082   10.739   3.6607   34.753   4.9035   31.028   6.1168 3.725117 7.839618 
1 1 1   23   19    8 o   29.635   4.2477   9.9162   2.4670   13.051   3.4674   6.7030   3.5106   35.119   4.9366   24.151   6.9139 10.96815 8.495409 
1 1 1   23   19    9 o   23.828   4.5739   6.3598   2.2659   8.2619   3.3716   4.7930   3.0600   26.940   6.3534   20.717   6.5816 6.222631 9.147848 
1 1 1   23   19   10 o   58.097   3.6832   35.442   3.8488   34.530   4.5295   37.810   7.2994   57.608   3.9313   58.587   6.2296 -0.9784126 7.366378 
1 1 1   23   19   11 o   30.368   5.0396   10.798   2.8419   11.048   3.3583   10.167   5.3335   32.087   5.2332   28.649   8.6142 3.437117 10.07919 
1 1 1   23   19   12 o   17.883   4.8565   2.3555   2.6538  -0.5982   3.8784   4.9560   3.6391   14.669   6.5284   21.096   7.1919 -6.426462 9.713047 
1 1 1   23   19   13 o   46.617   3.4360   23.077   3.2012   22.039   4.4391   24.203   4.6208   45.515   4.8765   47.718   4.8418 -2.202900 6.871914 
1 1 1   23   19   14 o   20.457   4.8091   4.3229   2.3521   2.6019   3.0878   6.7017   3.6304   17.003   6.4990   23.912   7.0903 -6.908762 9.618144 
1 1 1   23   19   15 o   54.371   4.6125   31.592   4.4250   36.950   8.7810   29.768   5.1230   55.966   7.8449   52.775   4.8536 3.190792 9.224954 
1 1 1   23   19   16 o   15.359   4.6861   0.5621   2.3634   0.1617   2.7714   1.6298   4.5254   13.178   5.7068   17.540   7.4345 -4.362329 9.372272 
1 1 1   23   19   17 o   41.312   4.3831   18.108   3.4070   16.150   4.0912   22.539   6.1543   38.476   5.3166   44.149   6.9699 -5.673687 8.766111 
1 1 1   23   19   18 o   22.729   5.4946   6.6034   3.1937   0.6556   6.8851   8.2340   3.6050   19.225   8.6231   26.233   6.8120 -7.007359 10.98916 
1 1 1   23   19   19 o   36.469   4.6039   15.689   3.1965   13.746   4.8904   17.138   4.2237   33.471   7.4935   39.467   5.3509 -5.996548 9.207854 
1 1 1   23   19   20 o   16.440   4.7582   1.8926   2.4552   2.6513   3.8375   1.3668   3.1945   17.628   7.0942   15.252   6.3429 2.375602 9.516318 
1 1 1   23   19   21 f   76.073   3.6389   68.624   4.8558   49.356   8.4089   78.263   5.9477   65.517   6.4174   86.629   3.4329 -21.11222 7.277880 
1 1 1   23   19   22 f   25.234   6.0089   7.9168   3.7956   4.1858   5.0960   12.565   5.6882   20.124   8.1435   30.344   8.8380 -10.21980 12.01781 
1 1 1   23   19   23 o   19.204   5.0682   4.3296   2.6088   5.1894   3.0167   1.7795   5.1951   20.658   6.5321   17.750   7.7509 2.907530 10.13633 
1 1 1   23   19   24 o   27.499   3.8632   7.2951   2.0691   3.4728   2.4956   15.700   3.7006   17.405   5.9557   37.593   4.9220 -20.18768 7.726315 
1 1 1   23   19   25 o   17.022   5.1540   1.9279   3.1169  -8.0422   7.9952   3.7146   3.3847   15.774   7.7007   18.271   6.8522 -2.496715 10.30794 
1 1 1   23   19   26 o   18.486   5.3390   3.7484   3.0783   0.3375   6.5402   4.7191   3.4889   17.507   8.0596   19.465   7.0046 -1.957930 10.67805 
1 1 1   23   19   27 o   27.551   9.7945   0.0000   0.0000  ?   ?    12.696   6.8033  ?   ?    27.551   9.7945      ?      ? 
1 1 1   23   19   28 o   34.890   5.7059   18.722   3.9346   12.349   7.2259   21.408   4.6909   26.820   10.021   42.961   5.4596 -16.14042 11.41187 
1 1 1   23   19   29 o   23.198   5.8265   8.2343   3.4347   6.5787   6.4356   8.8937   4.0615   21.177   8.9153   25.219   7.5039 -4.042622 11.65294 
1 1 1   23   20    0 o   51.808   2.8999   27.853   4.1972   27.853   4.1972   27.853   4.1972   51.808   4.1011   51.808   4.1011 -0.000000 0.000000 
1 1 1   23   20    1 o   42.474   3.2262   19.158   2.6625   14.060   3.7390   24.403   3.7922   36.399   5.1361   48.548   3.9056 -12.14898 6.452363 
1 1 1   23   20    2 o   19.163   4.2545   3.9397   2.0093   5.9568   2.6466   1.1953   3.0871   23.099   5.7455   15.227   6.2764 7.872172 8.509099 
1 1 1   23   20    3 o   28.538   4.9043   9.6672   2.7125   8.1075   4.5894   10.505   3.3627   26.199   8.0136   30.877   5.6560 -4.678444 9.808566 
1 1 1   23   20    4 o   12.663   4.1466  -1.6869   2.2587  -3.3445   4.3735  -1.0840   2.6376   13.648   6.3931   11.678   5.2825 1.970546 8.293139 
1 1 1   23   20    5 o   51.466   2.9924   27.622   3.0787   26.662   4.2773   28.653   4.4347   50.540   4.2317   52.393   4.2322 -1.853043 5.984851 
1 1 1   23   20    6 o   23.768   4.3229   6.4094   2.0707   6.0244   2.9462   6.7853   2.9110   23.025   6.2417   24.511   5.9825 -1.485416 8.645705 
1 1 1   23   20    7 o   22.330   4.5909   5.6697   2.1599   5.9013   3.2644   5.4894   2.8807   22.682   6.7229   21.978   6.2538 0.7038116 9.181869 
1 1 1   23   20    8 o   21.787   4.4648   5.5415   2.1512   3.4473   3.3435   7.0210   2.8102   18.586   6.8402   24.989   5.7402 -6.403631 8.929679 
1 1 1   23   20    9 o   32.430   4.7612   11.550   2.9325   9.3694   3.7086   15.188   4.7905   28.501   6.6259   36.359   6.8391 -7.857338 9.522339 
1 1 1   23   20   10 o   23.931   4.7634   7.0357   2.6363   9.6502   3.3249   2.6089   4.3263   29.338   5.8739   18.525   7.5005 10.81359 9.526770 
1 1 1   23   20   11 o   46.073   3.1122   21.956   2.7683   30.868   4.1972   15.095   3.6829   54.484   3.8518   37.662   4.8894 16.82248 6.224326 
1 1 1   23   20   12 o   24.071   5.0350   6.8121   2.6231   7.8769   3.6548   5.6809   3.7670   25.922   6.9185   22.220   7.3171 3.701851 10.06999 
1 1 1   23   20   13 o   18.351   4.9336   3.2243   2.5046   3.2864   3.6001   3.1660   3.4867   18.489   7.0318   18.212   6.9221 0.2765675 9.867189 
1 1 1   23   20   14 o   51.346   3.1967   27.168   3.2253   23.723   4.1180   32.634   5.1877   47.374   4.3463   55.319   4.6889 -7.945274 6.393445 
1 1 1   23   20   15 o   16.876   5.2459   0.4501   3.2558  -0.0507   4.0174   1.4087   5.5577   15.227   6.7250   18.526   8.0532 -3.299840 10.49187 
1 1 1   23   20   16 o   63.489   4.0904   44.177   5.1152   41.605   6.6129   48.008   8.0710   61.659   5.3625   65.318   6.1782 -3.659901 8.180865 
1 1 1   23   20   17 o   39.248   3.5073   16.336   2.7004   14.912   3.4432   18.611   4.3524   37.279   4.6181   41.218   5.2798 -3.939133 7.014521 
1 1 1   23   20   18 o   36.025   3.9726   14.244   2.7605   11.477   3.6504   17.939   4.2189   31.583   5.9961   40.467   5.2127 -8.884356 7.945181 
1 1 1   23   20   19 o   20.663   4.8035   4.8102   2.2467   4.0522   2.8508   6.0527   3.6499   18.928   6.3653   22.398   7.1955 -3.469725 9.606931 
1 1 1   23   20   20 o   18.074   4.6698   3.5130   2.1996   3.8358   2.8716   3.0548   3.4216   18.494   6.3837   17.654   6.8173 0.8401680 9.339589 
1 1 1   23   20   21 o   19.543   4.6025   4.2679   2.0200   3.7066   2.4802   5.3739   3.4814   18.025   5.9372   21.062   7.0342 -3.037245 9.204930 
1 1 1   23   20   22 o   13.790   4.3621  -0.7778   2.6447   1.6529   3.1313  -6.8266   4.9396   15.244   6.3059   12.336   6.0289 2.908230 8.724238 
1 1 1   23   20   23 o   26.713   4.3798   8.2331   2.2186   7.1472   2.7457   10.276   3.7659   24.581   5.6925   28.846   6.6578 -4.264500 8.759625 
1 1 1   23   20   24 o   29.066   3.8972   9.0821   2.0623   8.0570   2.4563   11.531   3.7963   27.183   4.5181   30.950   6.3513 -3.767143 7.794413 
1 1 1   23   20   25 o   23.207   4.7179   7.0216   2.5030   3.9048   3.6884   9.6824   3.4079   18.358   7.0804   28.055   6.2370 -9.696526 9.435722 
1 1 1   23   20   26 o   16.730   4.8037   2.4850   2.4808   4.2727   3.9635   1.3335   3.1809   18.833   7.3239   14.627   6.2177 4.206255 9.607302 
1 1 1   23   20   27 o   12.854   4.3208  -3.0561   3.0299  -3.3526   4.3565  -2.7784   4.2166   12.803   6.1149   12.904   6.1060 -0.1009130 8.641500 
1 1 1   23   20   28 o   21.421   4.7346   3.9906   3.3024   12.812   4.4957  -6.3481   4.8670   30.766   7.3882   12.077   5.9228 18.68938 9.469172 
1 1 1   23   21    0 o   23.437   5.1530   7.1601   2.9844   7.1601   2.9844   7.1601   2.9844   23.437   7.2874   23.437   7.2874 -0.000000 0.000000 
1 1 1   23   21    1 o   24.336   4.3396   6.7391   2.1144   6.4184   2.9763   7.0657   3.0042   23.727   6.2028   24.945   6.0707 -1.218317 8.679220 
1 1 1   23   21    2 o   54.628   2.8519   30.890   3.0882   25.655   4.1946   37.087   4.5634   49.494   4.2375   59.762   3.8179 -10.26844 5.703745 
1 1 1   23   21    3 o   24.633   5.1730   7.2238   2.7426   6.1762   4.3505   7.9148   3.5331   23.140   7.8634   26.127   6.7236 -2.987263 10.34599 
1 1 1   23   21    4 o   26.312   5.3326   8.2035   2.7967   7.9288   5.2714   8.3111   3.2993   25.620   8.6558   27.005   6.2310 -1.385513 10.66527 
1 1 1   23   21    5 o   33.429   4.7200   11.473   2.8317   16.838   5.3516   9.3871   3.3371   37.999   7.3023   28.860   5.9826 9.139141 9.440063 
1 1 1   23   21    6 o   31.004   3.9538   10.953   2.3178   6.4763   3.2820   15.407   3.2736   23.677   6.6554   38.331   4.2702 -14.65398 7.907553 
1 1 1   23   21    7 o   38.156   3.2716   15.396   2.4953   15.763   3.5045   15.018   3.5538   38.659   4.5325   37.653   4.7191 1.006428 6.543198 
1 1 1   23   21    8 o   26.868   4.1064   8.3582   2.2583   4.2160   3.2491   12.230   3.1411   19.722   6.7920   34.015   4.6172 -14.29300 8.212801 
1 1 1   23   21    9 o   36.143   4.4083   15.147   2.9878   17.773   3.9594   11.675   4.5531   40.875   4.8433   31.411   7.3672 9.463879 8.816681 
1 1 1   23   21   10 o   12.917   4.1730  -2.2500   2.4402  -4.2722   3.2613   0.3220   3.6780   10.706   5.1556   15.128   6.5632 -4.421723 8.345969 
1 1 1   23   21   11 o   18.703   5.1341   3.1575   2.5473   3.5422   4.8016   3.0068   3.0051   19.909   7.9673   17.498   6.4774 2.411385 10.26813 
1 1 1   23   21   12 o   20.706   4.8999   4.8928   2.3934   4.3556   3.6469   5.2994   3.1722   20.002   7.1650   21.409   6.6857 -1.406796 9.799744 
1 1 1   23   21   13 f   36.182   4.5099   15.268   3.0750   16.762   4.0056   13.125   4.7986   39.376   5.0863   32.989   7.4489 6.386990 9.019824 
1 1 1   23   21   14 o   26.904   5.2043   8.8672   2.8702   9.2228   3.7441   8.3603   4.4698   27.876   6.7728   25.932   7.9038 1.944191 10.40864 
1 1 1   23   21   15 o   37.504   4.9459   16.424   3.6056   20.493   5.3278   12.985   4.8974   42.547   6.2611   32.462   7.6582 10.08482 9.891872 
1 1 1   23   21   16 o   21.770   5.6106   5.6693   3.1078   3.1964   6.2897   6.4680   3.5747   20.413   8.7122   23.128   7.0720 -2.714926 11.22124 
1 1 1   23   21   17 o   12.879   4.0213  -0.3390   2.0301  -1.0637   2.7295   0.5584   3.0371   11.723   5.3284   14.036   6.0243 -2.313089 8.042588 
1 1 1   23   21   18 o   38.254   3.5777   15.994   2.7217   16.283   3.6872   15.648   4.0341   38.825   4.7485   37.683   5.3527 1.141548 7.155405 
1 1 1   23   21   19 o   21.532   4.7374   5.4462   2.2065   5.0320   2.8000   6.1249   3.5840   20.666   6.2471   22.399   7.1236 -1.732676 9.474811 
1 1 1   23   21   20 o   26.043   4.1956   8.2815   2.1800   9.8977   2.8310   5.9265   3.4172   30.133   4.6974   21.953   6.9533 8.180231 8.391294 
1 1 1   23   21   21 o   27.686   4.5619   10.892   2.5405   13.164   2.9881   4.9678   4.8256   34.882   4.2833   20.490   8.0558 14.39140 9.123737 
1 1 1   23   21   22 o   27.771   4.8789   9.7809   2.7018   8.8171   4.0870   10.529   3.6009   26.017   7.4637   29.525   6.2855 -3.508080 9.757775 
1 1 1   23   21   23 o   19.405   4.1854   3.0205   1.9156   0.4739   2.3122   8.5940   3.4206   12.339   5.2748   26.472   6.4998 -14.13288 8.370812 
1 1 1   23   21   24 o   17.353   4.1056   2.6386   1.5537   1.4838   1.7971   6.0563   3.0916   12.846   4.9448   21.861   6.5555 -9.015420 8.211284 
1 1 1   23   21   25 o   23.462   5.2912   7.4339   2.7439   7.6330   4.6293   7.3260   3.4068   23.184   8.0954   23.741   6.8156 -0.5570526 10.58239 
1 1 1   23   21   26 o   24.170   5.0738   6.9435   2.6598   11.770   4.4626   4.2842   3.3124   29.620   7.5175   18.719   6.8162 10.90045 10.14759 
1 1 1   23   21   27 o   12.202   4.1334  -3.3014   2.8494  -4.2340   4.4849  -2.6703   3.6898   12.420   5.9970   11.983   5.6898 0.4373055 8.266733 
1 1 1   23   22    0 o   43.269   3.2280   19.840   3.8724   19.840   3.8724   19.840   3.8724   43.269   4.5651   43.269   4.5651 -0.000000 0.000000 
1 1 1   23   22    1 o   31.634   3.8398   10.916   2.3538   9.0822   3.2548   12.926   3.4081   28.407   5.9231   34.861   4.8881 -6.453915 7.679660 
1 1 1   23   22    2 o   25.148   4.8832   6.3948   2.5314   11.410   4.3851   3.8882   3.1001   31.204   7.1725   19.091   6.6287 12.11286 9.766492 
1 1 1   23   22    3 o   28.024   4.6569   9.0178   2.5576   8.6908   3.4358   9.4241   3.8302   27.563   6.3578   28.486   6.8061 -0.9231529 9.313724 
1 1 1   23   22    4 o   48.854   3.4623   24.266   3.2875   30.482   5.5030   20.816   4.0994   53.337   5.1587   44.371   4.6194 8.966110 6.924688 
1 1 1   23   22    5 o   48.810   3.4292   24.979   3.2115   26.658   5.4183   24.070   3.9874   49.668   5.4544   47.951   4.1578 1.717747 6.858449 
1 1 1   23   22    6 o   38.967   3.3468   16.147   2.5962   14.383   3.6558   17.942   3.6876   36.694   4.9816   41.240   4.4708 -4.546543 6.693591 
1 1 1   23   22    7 o   23.691   4.2776   6.4401   2.0814   8.2420   2.9350   4.6173   2.9521   27.132   5.5999   20.251   6.4677 6.880735 8.555110 
1 1 1   23   22    8 o   37.178   4.5162   17.343   2.9428   21.280   3.6992   10.555   4.8569   45.050   4.1057   29.305   8.0455 15.74504 9.032482 
1 1 1   23   22    9 o   37.602   4.3257   16.471   3.0154   19.069   3.9539   12.860   4.6619   42.319   4.6715   32.884   7.2816 9.434181 8.651320 
1 1 1   23   22   10 o   30.725   4.4264   10.782   2.6132   11.476   3.9307   10.232   3.4981   31.502   6.4611   29.949   6.0519 1.553034 8.852797 
1 1 1   23   22   11 o   51.850   3.5183   28.813   3.5324   28.290   4.4626   29.690   5.7805   51.689   4.3168   52.012   5.5569 -0.3229027 7.036645 
1 1 1   23   22   12 o   47.580   3.8768   26.048   3.4597   31.138   4.5441   19.029   5.3365   54.276   4.1861   40.883   6.5265 13.39308 7.753594 
1 1 1   23   22   13 o   56.965   3.4790   36.152   3.8127   42.985   5.1403   27.794   5.6847   63.849   4.0254   50.081   5.6755 13.76785 6.958088 
1 1 1   23   22   14 o   53.885   3.0002   30.853   3.2308   32.351   4.5886   29.380   4.5497   55.249   4.1526   52.521   4.3313 2.728035 6.000364 
1 1 1   23   22   15 o   26.309   4.9275   8.3654   2.6350   9.0913   3.8184   7.7054   3.6407   27.415   6.9513   25.202   6.9856 2.212374 9.854906 
1 1 1   23   22   16 o   38.590   5.6511   15.026   3.4391   25.389   8.3074   12.883   3.7781   43.084   9.8511   34.096   5.5404 8.987793 11.30219 
1 1 1   23   22   17 o   24.997   4.3738   7.3915   2.1497   7.5648   2.7744   7.1311   3.4005   25.694   5.5563   24.300   6.7563 1.394470 8.747578 
1 1 1   23   22   18 o   18.532   4.5791   3.6639   2.0873   2.5981   2.7182   5.1957   3.2584   16.234   6.1288   20.831   6.8053 -4.597319 9.158286 
1 1 1   23   22   19 o   15.549   4.3084   1.9538   1.8818   1.2458   2.3298   3.2823   3.1915   13.503   5.4900   17.595   6.6415 -4.091958 8.616857 
1 1 1   23   22   20 o   15.619   4.5341   2.0025   2.1264   2.4517   2.4406   0.5869   4.3324   15.531   5.8199   15.706   6.9541 -0.1743231 9.068109 
1 1 1   23   22   21 o   17.086   4.7678   1.9390   2.1883   0.6550   2.5433   5.5997   4.2943   13.023   5.5485   21.150   7.7552 -8.126624 9.535682 
1 1 1   23   22   22 o   17.064   4.7550   1.7727   2.4402   5.8119   4.0912  -0.4579   3.0403   21.389   7.5962   12.739   5.7216 8.649753 9.509905 
1 1 1   23   22   23 o   24.217   4.4307   6.9183   2.0715   5.9593   2.5345   8.8481   3.5953   22.191   5.6853   26.244   6.7972 -4.052696 8.861367 
1 1 1   23   22   24 o   20.396   5.8426   4.9834   3.0648   4.9136   8.4811   4.9939   3.2869   20.974   9.4808   19.819   6.8309 1.154503 11.68529 
1 1 1   23   22   25 o   20.063   5.1222   5.2673   2.7615   2.8949   4.6621   6.5496   3.4274   17.743   7.5344   22.384   6.9412 -4.641716 10.24438 
1 1 1   23   22   26 o   17.282   5.0886   3.0426   2.9126   2.7885   4.3710   3.2455   3.9060   17.195   7.2983   17.368   7.0928 -0.1732979 10.17711 
1 1 1   23   23    0 o   20.996   5.2626   6.0888   2.8373   6.0888   2.8373   6.0888   2.8373   20.996   7.4424   20.996   7.4424 -0.000000 0.000000 
1 1 1   23   23    1 o   37.240   4.3368   15.509   2.8567   15.475   5.1933   15.524   3.4208   36.151   7.4378   38.329   4.4623 -2.178680 8.673694 
1 1 1   23   23    2 o   32.590   4.0452   11.477   2.5561   9.8100   3.3332   13.857   3.9827   29.512   5.8553   35.668   5.5829 -6.156469 8.090330 
1 1 1   23   23    3 o   28.713   4.1749   9.3587   2.3081   8.9479   3.4208   9.7019   3.1273   27.911   6.2802   29.515   5.5026 -1.604429 8.349859 
1 1 1   23   23    4 o   68.106   2.6204   48.193   3.5674   46.328   4.9546   50.201   5.1406   66.735   3.7122   69.477   3.6995 -2.742294 5.240831 
1 1 1   23   23    5 o   26.028   4.9892   7.3864   2.5351   10.475   4.5090   5.9587   3.0655   29.393   7.6116   22.663   6.4522 6.730207 9.978331 
1 1 1   23   23    6 o   56.144   3.4573   33.050   3.5869   35.830   6.5293   31.848   4.2926   57.102   5.7172   55.185   3.8893 1.917004 6.914662 
1 1 1   23   23    7 o   75.633   3.0828   60.910   4.4687   61.918   5.6158   59.171   7.3782   77.125   3.6407   74.140   4.9758 2.985046 6.165542 
1 1 1   23   23    8 o   19.870   4.9676   4.4348   2.4326   5.0384   2.8978   2.9944   4.4764   20.893   6.3631   18.848   7.6302 2.045689 9.935225 
1 1 1   23   23    9 o   40.111   4.0904   18.367   3.0866   20.567   4.0883   15.450   4.7072   43.841   4.6626   36.381   6.7220 7.459511 8.180833 
1 1 1   23   23   10 o   41.907   4.3689   21.182   3.2696   26.214   4.2906   14.213   5.0492   49.694   4.3170   34.120   7.5970 15.57431 8.737891 
1 1 1   23   23   11 o   62.251   3.4260   43.484   4.0490   50.090   5.2838   34.087   6.3021   69.081   3.8244   55.422   5.6855 13.65840 6.852073 
1 1 1   23   23   12 o   25.114   4.7032   7.3934   2.4364   9.7190   3.6329   5.4923   3.2846   28.703   6.4813   21.526   6.8170 7.176882 9.406327 
1 1 1   23   23   13 o   15.861   4.6251   1.5380   2.3296   2.5649   3.7256   0.8787   2.9852   17.403   6.9958   14.318   6.0520 3.085223 9.250267 
1 1 1   23   23   14 o   45.572   3.9252   23.123   3.5386   26.674   5.0048   19.573   5.0039   49.467   5.0587   41.677   6.0031 7.789867 7.850347 
1 1 1   23   23   15 o   26.093   4.8029   8.4335   2.6324   5.6565   3.8992   10.759   3.5684   21.718   7.4443   30.469   6.0709 -8.751734 9.605882 
1 1 1   23   23   16 o   22.528   5.4357   5.8014   2.7893   8.1694   4.9424   4.6947   3.3787   25.010   8.3813   20.045   6.9240 4.964731 10.87139 
1 1 1   23   23   17 o   42.372   3.2066   19.409   2.7031   19.000   3.6286   19.919   4.0518   42.025   4.3172   42.719   4.7425 -0.6932907 6.413202 
1 1 1   23   23   18 o   15.106   4.1090   1.8712   1.9399   3.5866   2.4555  -0.9775   3.1643   17.663   5.9076   12.549   5.7128 5.113719 8.218031 
1 1 1   23   23   19 o   28.022   4.8482   8.8889   2.5131   7.3179   2.9734   12.818   4.7021   24.615   6.0700   31.428   7.5614 -6.813435 9.696389 
1 1 1   23   23   20 o   16.596   4.6474   2.0940   2.0887   1.2165   2.4498   4.4300   3.9970   13.631   5.6003   19.561   7.4181 -5.929546 9.294703 
1 1 1   23   23   21 o   14.015   4.1580   1.0417   2.0276   2.1559   2.6197  -0.6231   3.2021   15.182   5.9440   12.849   5.8159 2.332839 8.315988 
1 1 1   23   23   22 o   17.500   4.7242   3.2683   2.3230   4.8742   3.5255   2.0360   3.0883   19.621   7.0432   15.379   6.2980 4.242598 9.448304 
1 1 1   23   23   23 o   22.101   4.3197   5.3225   1.9834   3.2389   2.4358   9.4222   3.4168   16.716   5.8688   27.487   6.3402 -10.77085 8.639493 
1 1 1   23   23   24 o   23.165   5.9118   7.4512   3.0943   6.7182   8.6463   7.5588   3.3138   22.048   9.7854   24.281   6.6364 -2.233004 11.82357 
1 1 1   23   23   25 o   16.495   4.8600   2.5601   2.5535   2.7629   4.4532   2.4607   3.1168   17.199   7.3354   15.790   6.3774 1.409016 9.720049 
1 1 1   23   24    0 o   15.248   6.2775   3.6295   4.3858   3.6295   4.3858   3.6295   4.3858   15.248   8.8777   15.248   8.8777 -0.000000 0.000000 
1 1 1   23   24    1 o   20.775   4.2839   4.9211   1.9352   6.2426   2.7479   3.6209   2.7258   23.317   5.8878   18.234   6.2243 5.083094 8.567825 
1 1 1   23   24    2 o   22.517   4.4773   5.9504   2.3499   9.0022   3.1791   2.2746   3.4890   28.119   5.8470   16.915   6.7821 11.20450 8.954586 
1 1 1   23   24    3 o   28.222   4.0251   9.0445   2.1889   9.4490   3.0112   8.5913   3.1875   29.080   5.3798   27.364   5.9887 1.716267 8.050260 
1 1 1   23   24    4 o   16.945   4.2516   2.9122   1.9089   4.1811   2.4986   1.1335   2.9584   19.214   5.9202   14.676   6.1037 4.538189 8.503146 
1 1 1   23   24    5 o   41.916   3.2313   18.796   2.7006   19.487   3.7289   18.032   3.9164   42.852   4.3509   40.979   4.7786 1.873840 6.462620 
1 1 1   23   24    6 o   21.014   6.2151   3.9347   4.2235   5.3362   4.7817  -1.0383   9.0072   21.725   8.1451   20.304   9.3896 1.421482 12.43011 
1 1 1   23   24    7 o   32.199   5.8244   15.729   3.4450   17.076   3.6720   5.8377   9.9524   39.940   4.5968   24.457   10.703 15.48275 11.64876 
1 1 1   23   24    8 o   26.573   5.1698   8.7162   2.8442   9.3868   3.8025   7.8645   4.2853   28.001   6.8394   25.145   7.7543 2.855885 10.33957 
1 1 1   23   24    9 o   29.060   5.0215   10.374   2.8450   10.879   3.5916   9.5242   4.6611   30.710   6.0635   27.409   8.0059 3.301102 10.04292 
1 1 1   23   24   10 o   18.158   4.7503   3.3515   2.2880   4.3146   3.4642   2.6062   3.0473   19.610   6.9873   16.705   6.4372 2.904940 9.500566 
1 1 1   23   24   11 o   25.730   4.7150   7.9695   2.4323   7.5093   3.7841   8.2935   3.1751   24.775   7.2062   26.685   6.0825 -1.909571 9.430074 
1 1 1   23   24   12 o   59.354   3.0858   37.851   3.5751   36.235   5.6197   38.949   4.6336   57.835   4.8583   60.874   3.8059 -3.038036 6.171577 
1 1 1   23   24   13 o   31.944   4.4061   11.782   2.6816   12.602   4.1664   11.202   3.5037   32.625   6.6160   31.262   5.8209 1.362375 8.812144 
1 1 1   23   24   14 o   23.502   4.7380   6.6659   2.3387   7.3484   3.3837   6.0416   3.2361   24.628   6.6949   22.377   6.7062 2.251476 9.476026 
1 1 1   23   24   15 o   16.240   4.6414   2.1288   2.3390   2.8310   3.3781   1.4821   3.2418   17.178   6.7445   15.302   6.3783 1.875884 9.282849 
1 1 1   23   24   16 o   18.501   4.7524   3.7686   2.4229   1.4404   3.6852   5.5411   3.2156   15.757   6.6951   21.246   6.7466 -5.489737 9.504795 
1 1 1   23   24   17 o   17.436   4.1920   2.2713   2.0179  -0.7611   2.6160   6.7261   3.1707   11.574   5.2468   23.298   6.5391 -11.72405 8.383904 
1 1 1   23   24   18 o   35.126   4.5999   14.991   2.9067   15.355   3.5250   14.219   5.1378   37.363   4.7172   32.890   7.8983 4.473572 9.199794 
1 1 1   23   24   19 o   20.367   4.9033   5.0001   2.2433   5.0743   2.5936   4.7798   4.4697   20.590   5.9584   20.143   7.7890 0.4476700 9.806662 
1 1 1   23   24   20 o   16.134   4.3705   2.5590   1.8926   2.0682   2.3297   3.5114   3.2456   14.626   5.6301   17.642   6.6863 -3.015407 8.740937 
1 1 1   23   24   21 o   23.220   3.8406   5.2076   2.0126   1.4072   2.4981   12.238   3.3976   13.762   5.6548   32.678   5.1986 -18.91658 7.681231 
1 1 1   23   24   22 o   18.716   4.8298   4.2481   2.3731   5.0473   3.3904   3.4806   3.3227   19.908   6.9302   17.524   6.7290 2.383554 9.659562 
1 1 1   23   24   23 o   10.856   3.7387  -4.1386   2.4324  -6.0244   4.4052  -3.3115   2.9174   11.576   5.6659   10.135   4.8796 1.440690 7.477489 
1 1 1   23   24   24 o   16.317   5.4568  -2.2813   2.4905   9.8666   8.1517  -3.5320   2.6156   23.381   9.9468   9.2519   4.4910 14.12929 10.91366 
1 1 1   23   25    0 o   15.402   5.5529   3.8823   3.0125   3.8823   3.0125   3.8823   3.0125   15.402   7.8529   15.402   7.8529 -0.000000 0.000000 
1 1 1   23   25    1 o   33.156   7.1953   9.3930   3.0342   8.1705   3.1361   27.304   12.004   26.556   6.0394   39.756   13.062 -13.20010 14.39061 
1 1 1   23   25    2 o   22.391   4.9107   5.7732   2.3342   5.2347   2.8777   6.8091   3.9911   21.178   6.3194   23.604   7.5184 -2.426149 9.821488 
1 1 1   23   25    3 o   12.783   3.9346  -0.2318   1.9151  -1.3947   2.5925   1.1648   2.8412   11.110   5.0976   14.456   5.9950 -3.346476 7.869271 
1 1 1   23   25    4 o   32.140   4.2099   11.538   2.5689   10.161   3.3000   13.656   4.0928   29.868   5.7285   34.411   6.1706 -4.542671 8.419713 
1 1 1   23   25    5 o   50.825   3.3707   27.749   3.3959   26.929   4.4896   28.847   5.1916   50.173   4.4742   51.477   5.0426 -1.304600 6.741395 
1 1 1   23   25    6 o   21.302   5.5361   3.7330   4.3376   9.8843   4.8699 -19.8807   9.5415   27.759   8.2074   14.845   7.4319 12.91347 11.07222 
1 1 1   23   25    7 o   52.521   4.4134   29.366   3.9216   35.385   8.3050   27.638   4.4489   54.150   7.6685   50.891   4.3710 3.259590 8.826733 
1 1 1   23   25    8 f   19.994   4.5716   4.3459   2.4256   0.3537   3.6657   7.4552   3.2351   14.903   6.5092   25.085   6.4210 -10.18198 9.143239 
1 1 1   23   25    9 o   22.388   4.8374   6.0766   2.4130   4.7886   3.6687   7.0586   3.2034   20.398   7.1984   24.377   6.4640 -3.979084 9.674724 
1 1 1   23   25   10 f   12.425   3.9420  -1.6041   2.1716   1.1188   3.0665  -4.3434   3.0756   14.727   6.1748   10.124   4.9018 4.603345 7.883909 
1 1 1   23   25   11 o   50.454   3.1405   27.482   3.1342   31.642   4.4128   23.248   4.4523   54.630   4.0389   46.279   4.8103 8.350445 6.281035 
1 1 1   23   25   12 o   23.732   4.5966   6.8291   2.3241   4.7844   3.3292   8.7729   3.2460   20.158   6.8788   27.307   6.0990 -7.149185 9.193254 
1 1 1   23   25   13 o   36.088   3.8847   15.015   2.6554   12.675   3.9923   16.871   3.5561   32.697   6.3309   39.479   4.5037 -6.781982 7.769427 
1 1 1   23   25   14 o   14.094   4.2485   0.7434   2.1373   1.6968   3.0408  -0.1875   3.0047   15.198   6.2409   12.990   5.7664 2.207925 8.497049 
1 1 1   23   25   15 f   17.967   4.7565   3.5679   2.3449   2.5859   3.4598   4.4023   3.1892   16.735   6.7356   19.199   6.7177 -2.463264 9.512978 
1 1 1   23   25   16 o   25.220   5.0670   7.9914   2.6390   9.1219   4.1603   7.2302   3.4138   26.434   7.5134   24.006   6.8005 2.428392 10.13401 
1 1 1   23   25   17 o   40.761   4.2952   18.760   3.3628   21.414   5.7140   17.354   4.1594   42.215   6.7676   39.306   5.2910 2.909225 8.590436 
1 1 1   23   25   18 o   14.773   4.4611   1.2372   2.1965   1.3677   2.6251   0.9326   4.0111   14.037   5.7872   15.508   6.7908 -1.470102 8.922281 
1 1 1   23   25   19 o   14.977   4.3157   1.9370   1.9866   2.2420   2.4194   1.3057   3.4808   14.950   5.7415   15.005   6.4450 -0.5464458E-01 8.631478 
1 1 1   23   25   20 o   34.249   3.5437   12.699   2.3686   10.449   2.9821   16.545   3.8986   30.418   4.9019   38.080   5.1189 -7.662350 7.087442 
1 1 1   23   25   21 o   36.108   3.3868   14.312   2.3482   13.507   2.9115   15.812   3.9721   35.185   4.1375   37.032   5.3631 -1.847523 6.773550 
1 1 1   23   25   22 o   23.743   5.1142   8.1650   2.9136   4.2487   4.9729   10.212   3.5952   19.075   7.9221   28.412   6.4699 -9.336903 10.22833 
1 1 1   23   26    0 o   7.4974   3.6831  -1.5981   2.5744  -1.5981   2.5744  -1.5981   2.5744   7.4974   5.2087   7.4974   5.2087 -0.000000 0.000000 
1 1 1   23   26    1 o   50.630   3.7225   28.149   3.7647   26.718   5.3315   29.571   5.3167   49.214   5.4166   52.045   5.1078 -2.830513 7.445089 
1 1 1   23   26    2 o   32.395   6.0799   15.084   4.1310   16.955   4.7401   9.1760   8.4235   38.704   6.1235   26.085   10.505 12.61880 12.15972 
1 1 1   23   26    3 o   38.833   4.4488   17.414   3.3295   14.685   4.7284   20.097   4.6889   35.048   6.9934   42.619   5.5009 -7.571579 8.897621 
1 1 1   23   26    4 o   37.423   3.6335   15.383   2.7016   14.044   3.9098   16.606   3.7374   35.633   5.4862   39.212   4.7656 -3.578892 7.266997 
1 1 1   23   26    5 o   43.382   3.7646   20.122   3.1848   18.188   4.0102   23.424   5.2408   40.945   4.8971   45.818   5.7191 -4.873299 7.529226 
1 1 1   23   26    6 o   22.654   4.7757   6.3431   2.4325   4.0845   3.8619   7.8287   3.1319   19.461   7.3153   25.846   6.1414 -6.384676 9.551399 
1 1 1   23   26    7 o   31.390   5.9243   11.491   3.3222   15.858   7.0253   10.233   3.7704   33.467   9.8459   29.313   6.5915 4.153732 11.84864 
1 1 1   23   26    8 f   15.473   4.7530   0.8793   2.6376  -5.5778   6.1508   2.3342   2.9197   14.857   7.1362   16.090   6.2801 -1.233830 9.506011 
1 1 1   23   26    9 o   18.003   4.4877   2.7256   2.3274  -0.7955   3.2466   6.4486   3.3383   12.984   5.8678   23.021   6.7918 -10.03660 8.975463 
1 1 1   23   26   10 o   35.561   4.1122   14.503   2.8403   14.741   3.8415   14.217   4.2186   36.412   5.2750   34.710   6.3100 1.702553 8.224492 
1 1 1   23   26   11 o   29.326   4.4188   10.285   2.5190   8.6679   3.5329   11.958   3.5927   26.597   6.6521   32.055   5.8184 -5.457922 8.837674 
1 1 1   23   26   12 o   16.773   4.1719   2.2622   2.0824  -1.3719   2.9774   5.7418   2.9135   11.827   5.4420   21.719   6.3250 -9.891273 8.343880 
1 1 1   23   26   13 o   17.920   4.7077   3.3819   2.2521   4.9281   3.4895   2.2780   2.9483   20.055   7.0260   15.784   6.2679 4.270514 9.415473 
1 1 1   23   26   14 o   41.491   3.4448   19.412   2.7832   21.723   3.7225   16.483   4.1912   44.900   4.1454   38.081   5.5029 6.818726 6.889592 
1 1 1   23   26   15 o   36.207   3.4968   14.569   2.5165   15.144   3.4302   13.899   3.7032   37.214   4.6088   35.200   5.2603 2.014484 6.993695 
1 1 1   23   26   16 o   18.776   4.6230   3.7935   2.3994   0.5466   3.4804   6.7344   3.3123   14.428   6.3217   23.124   6.7471 -8.696368 9.245940 
1 1 1   23   26   17 o   15.298   4.6758   1.0753   2.6824  -0.5450   3.8729   2.5691   3.7187   13.905   6.3276   16.691   6.8858 -2.785460 9.351608 
1 1 1   23   26   18 o   13.003   3.9530   0.6870   1.8456   1.1027   2.3545   0.0247   2.9723   13.105   5.4475   12.900   5.7298 0.2052717 7.906015 
1 1 1   23   26   19 o   14.064   4.2492  -1.6726   1.9024  -3.5703   2.1515   5.1281   4.0729   8.1164   3.9696   20.012   7.5144 -11.89562 8.498434 
1 1 1   23   26   20 f   11.393   3.6673  -0.5483   1.6437  -0.6330   1.9308  -0.3253   3.1330   9.9447   4.5080   12.841   5.7857 -2.896343 7.334571 
1 1 1   23   26   21 o   31.172   5.3299   13.634   3.2551   12.079   5.3321   14.557   4.1097   28.133   8.6443   34.211   6.2377 -6.077955 10.65990 
1 1 1   23   27    0 o   23.295   5.7583   7.6545   3.4270   7.6545   3.4270   7.6545   3.4270   23.295   8.1435   23.295   8.1435 -0.000000 0.000000 
1 1 1   23   27    1 o   48.037   4.0104   26.256   3.5599   27.134   4.3563   24.492   6.1766   50.350   4.3260   45.724   6.7542 4.625961 8.020837 
1 1 1   23   27    2 o   32.077   4.6713   12.032   2.8721   14.052   4.4568   10.598   3.7561   34.302   6.7365   29.851   6.4733 4.450153 9.342623 
1 1 1   23   27    3 o   40.402   5.0776   19.721   3.9968   20.994   5.5732   18.374   5.7350   42.461   6.5627   38.343   7.7497 4.118557 10.15515 
1 1 1   23   27    4 o   18.545   4.4930   2.9876   2.6537   7.2354   3.3192  -4.5380   4.4180   24.438   6.6254   12.653   6.0705 11.78452 8.985918 
1 1 1   23   27    5 o   27.528   5.0311   9.4976   2.7257   8.9193   4.6246   9.8054   3.3741   26.135   8.0545   28.922   6.0310 -2.787077 10.06220 
1 1 1   23   27    6 o   25.408   4.9762   8.2315   2.7724   5.1535   4.1116   10.798   3.7542   20.780   7.5915   30.036   6.4357 -9.255726 9.952334 
1 1 1   23   27    7 o   34.941   4.3067   13.316   2.8614   18.742   4.8010   10.326   3.5634   40.434   5.9368   29.448   6.2406 10.98634 8.613411 
1 1 1   23   27    8 o   19.773   5.5603   4.4694   3.0591  -6.7425   10.182   5.5819   3.2073   18.220   8.8496   21.325   6.7345 -3.104599 11.12066 
1 1 1   23   27    9 o   23.220   5.1798   6.8300   2.6341   7.2422   4.3230   6.5867   3.3220   23.455   7.8385   22.984   6.7733 0.4707375 10.35957 
1 1 1   23   27   10 o   31.807   4.7553   12.438   2.8757   12.631   4.5927   12.313   3.6882   31.332   7.4317   32.281   5.9346 -0.9489460 9.510523 
1 1 1   23   27   11 o   26.915   5.1360   8.7737   2.7491   11.825   4.6318   7.1141   3.4158   30.048   7.6781   23.783   6.8236 6.265453 10.27205 
1 1 1   23   27   12 o   18.461   4.7571   2.8950   2.3891   6.9690   3.8996   0.4467   3.0229   23.265   7.4339   13.657   5.9379 9.608465 9.514232 
1 1 1   23   27   13 o   30.673   4.2461   11.160   2.5399   13.099   3.5524   9.1326   3.6328   34.199   5.1937   27.146   6.7187 7.052891 8.492138 
1 1 1   23   27   14 o   25.477   4.8738   8.2391   2.5302   8.5232   3.8168   8.0164   3.3795   25.652   7.1664   25.301   6.6074 0.3510742 9.747520 
1 1 1   23   27   15 o   14.968   4.7265   0.3506   2.9150   1.4310   3.7897  -1.2148   4.5616   15.530   6.6988   14.406   6.6697 1.124693 9.453023 
1 1 1   23   27   16 o   18.805   5.2011   3.8655   2.7592   2.6144   3.4535   6.0738   4.5882   16.445   6.6848   21.165   7.9700 -4.719864 10.40229 
1 1 1   23   27   17 o   18.905   5.2504   3.5400   2.6799   6.8872   5.0086   2.1973   3.1721   22.132   8.3285   15.679   6.3956 6.452938 10.50083 
1 1 1   23   27   18 o   34.094   5.0892   14.922   3.3627   12.164   4.5186   18.345   5.0342   30.113   7.5179   38.075   6.8614 -7.962030 10.17832 
1 1 1   23   27   19 f   16.832   4.6259   3.1230   2.3450   4.3153   2.8526   0.6378   4.1184   18.612   6.3674   15.051   6.7121 3.561258 9.251749 
1 1 1   23   28    0 o   38.931   4.6191   17.401   4.7057   17.401   4.7057   17.401   4.7057   38.931   6.5324   38.931   6.5324 -0.000000 0.000000 
1 1 1   23   28    1 f   39.279   3.4605   16.860   2.6994   19.851   4.0273   14.420   3.6375   42.529   4.7348   36.029   5.0481 6.499969 6.921077 
1 1 1   23   28    2 o   16.205   4.4168   2.5648   2.0478   1.7906   3.0932   3.1688   2.7322   15.369   6.3000   17.042   6.1920 -1.672779 8.833547 
1 1 1   23   28    3 o   23.700   5.2968   7.5090   2.8221   8.2704   3.3555   5.6687   5.2167   25.990   6.4722   21.409   8.3866 4.581011 10.59363 
1 1 1   23   28    4 o   27.105   5.3715   10.345   3.2072   12.349   3.9371   6.3917   5.5298   32.013   6.3752   22.197   8.6470 9.816711 10.74307 
1 1 1   23   28    5 o   23.943   5.1123   7.3689   2.6480   7.4322   3.5915   7.2934   3.9197   24.191   7.0153   23.694   7.4382 0.4971905 10.22451 
1 1 1   23   28    6 o   31.218   4.5691   11.880   2.8100   8.9444   3.9596   14.859   3.9884   26.334   7.2795   36.101   5.5240 -9.766155 9.138167 
1 1 1   23   28    7 f   16.113   4.6728   1.8398   2.4408   0.4294   3.2759   3.5999   3.6595   14.029   6.1402   18.197   7.0455 -4.167739 9.345613 
1 1 1   23   28    8 o   34.359   5.2433   15.416   3.3996   13.273   5.7967   16.539   4.1972   30.560   8.9287   38.158   5.4998 -7.598124 10.48662 
1 1 1   23   28    9 o   23.399   5.3768   7.4328   3.0535   4.1831   5.3643   8.9906   3.7139   19.976   8.2579   26.822   6.8882 -6.845654 10.75359 
1 1 1   23   28   10 o   23.832   5.0258   7.2015   2.5854   6.3973   3.6186   8.0400   3.6952   22.473   7.1590   25.192   7.0557 -2.718502 10.05157 
1 1 1   23   28   11 o   34.185   4.1818   13.737   2.7827   13.982   3.7869   13.450   4.1027   35.061   5.4004   33.309   6.3865 1.752777 8.363676 
1 1 1   23   28   12 o   31.345   4.4003   11.626   2.6076   10.250   3.3110   13.874   4.2313   29.226   5.8711   33.463   6.5560 -4.237421 8.800656 
1 1 1   23   28   13 o   19.751   4.9852   4.6283   2.5547   2.7001   3.3993   7.1310   3.8727   16.522   6.6655   22.979   7.4149 -6.456884 9.970389 
1 1 1   23   28   14 o   50.323   3.2453   28.061   3.2582   25.997   4.4293   30.495   4.8096   48.324   4.5830   52.322   4.5962 -3.998123 6.490634 
1 1 1   23   28   15 o   24.743   5.3388   7.9351   2.7242   7.1544   3.2723   9.6977   4.9170   23.620   6.6475   25.866   8.3558 -2.245653 10.67752 
1 1 1   23   28   16 o   19.225   4.3367   4.3018   2.2303   7.4889   3.0113   0.4290   3.3195   24.563   6.1401   13.887   6.1258 10.67678 8.673305 
1 1 1   23   28   17 o   17.010   4.7046   2.5278   2.6649  -1.7040   4.0682   5.7084   3.5270   13.249   6.1972   20.772   7.0802 -7.522508 9.409280 
1 1 1   23   28   18 o   15.934   4.9913   0.7441   2.5680  -0.3717   2.8841   5.0135   5.6419   12.209   5.5233   19.659   8.3153 -7.450233 9.982512 
1 1 1   23   29    0 o   9.9482   4.7300  -0.5139   3.6544  -0.5139   3.6544  -0.5139   3.6544   9.9482   6.6892   9.9482   6.6892 -0.000000 0.000000 
1 1 1   23   29    1 o   20.715   4.4506   5.1476   2.0219   6.1683   2.9517   4.2453   2.7751   22.495   6.3079   18.934   6.2803 3.560760 8.901236 
1 1 1   23   29    2 o   14.931   4.1817   1.2951   2.2087   3.7571   2.6153  -4.8280   4.1244   18.016   6.0968   11.845   5.7249 6.171557 8.363369 
1 1 1   23   29    3 o   31.861   4.9282   12.515   3.0109   12.087   3.9006   13.146   4.7361   31.697   6.3770   32.025   7.5154 -0.3283043 9.856310 
1 1 1   23   29    4 o   15.827   4.6049   1.8983   2.3779   0.6406   3.7393   2.7522   3.0811   15.002   6.5632   16.651   6.4611 -1.648726 9.209846 
1 1 1   23   29    5 o   26.261   5.4856   8.2423   2.9858   6.0575   3.6520   12.647   5.1853   21.921   7.2046   30.600   8.2741 -8.678417 10.97120 
1 1 1   23   29    6 o   36.727   3.7955   15.300   2.7717   14.270   4.0277   16.226   3.8201   35.271   5.7096   38.183   5.0023 -2.912331 7.590957 
1 1 1   23   29    7 o   18.228   4.9415   3.6829   2.5252   3.9891   3.6815   3.4108   3.4702   18.686   7.1097   17.769   6.8648 0.9166336 9.882947 
1 1 1   23   29    8 o   27.019   4.6178   9.0174   2.5223   6.3791   3.4248   12.145   3.7288   22.284   6.9443   31.753   6.0888 -9.468628 9.235584 
1 1 1   23   29    9 o   20.092   5.2429   5.2996   2.9562   1.5309   5.6652   6.7097   3.4653   17.497   7.8356   22.687   6.9683 -5.189999 10.48587 
1 1 1   23   29   10 o   31.485   4.7661   13.177   2.9152   9.6653   4.6267   15.489   3.7541   26.101   8.0588   36.870   5.0910 -10.76907 9.532226 
1 1 1   23   29   11 o   14.571   4.6506   0.1801   2.7057  -0.3707   4.9627   0.4130   3.2277   15.423   7.0667   13.719   6.0475 1.703895 9.301104 
1 1 1   23   29   12 o   19.152   4.6513   4.4115   2.1733   3.2105   2.9158   5.9126   3.2598   16.906   6.3560   21.398   6.7927 -4.492676 9.302644 
1 1 1   23   29   13 o   30.410   4.5941   11.560   2.7081   11.978   3.8232   11.138   3.8364   31.108   6.3649   29.712   6.6266 1.395861 9.188212 
1 1 1   23   29   14 o   21.512   5.0545   6.1826   2.5195   6.5346   3.0622   5.4450   4.4329   22.661   6.4477   20.362   7.7857 2.298971 10.10892 
1 1 1   23   29   15 o   29.474   4.0658   10.539   2.3024   10.703   3.1252   10.345   3.4050   30.034   5.3992   28.914   6.0804 1.120266 8.131562 
1 1 1   23   29   16 o   26.768   4.2470   11.336   2.8502   16.116   3.4018   0.0771   5.2211   37.865   4.4921   15.672   7.2090 22.19301 8.494006 
1 1 1   23   30    0 o   16.546   6.4416   5.0239   4.2927   5.0239   4.2927   5.0239   4.2927   16.546   9.1098   16.546   9.1098 -0.000000 0.000000 
1 1 1   23   30    1 o   47.165   3.9508   25.198   3.6002   17.823   4.7739   34.924   5.4821   38.595   6.1846   55.735   4.9180 -17.13984 7.901633 
1 1 1   23   30    2 o   14.692   4.5088  -0.0309   2.5025  -2.2577   3.2117   3.4106   3.9928   11.483   5.3986   17.902   7.2231 -6.419076 9.017624 
1 1 1   23   30    3 o   23.095   5.0302   6.9690   2.5274   7.4513   3.8916   6.6172   3.3239   23.543   7.4156   22.647   6.7985 0.8966198 10.06037 
1 1 1   23   30    4 o   20.781   4.7185   5.1898   2.5352   1.5031   3.6000   8.8167   3.5707   15.366   6.5758   26.196   6.7687 -10.82995 9.436974 
1 1 1   23   30    5 o   21.578   4.9583   6.2131   2.5808   4.0172   3.9850   7.7996   3.3872   18.536   7.3101   24.621   6.7008 -6.085667 9.916513 
1 1 1   23   30    6 o   20.674   5.4325   5.6878   3.0051   6.1403   3.9004   5.0269   4.7140   21.414   7.4352   19.935   7.9225 1.478933 10.86501 
1 1 1   23   30    7 o   19.138   4.9632   4.5648   2.4870   4.4533   3.6918   4.6575   3.3652   19.007   7.1507   19.269   6.8847 -0.2623196 9.926336 
1 1 1   23   30    8 o   24.246   4.8989   7.4240   2.4935   9.7738   3.8880   5.7824   3.2498   27.320   7.0650   21.173   6.7884 6.146809 9.797813 
1 1 1   23   30    9 o   23.961   4.7667   7.3989   2.3797   7.1299   3.3284   7.6803   3.4036   23.511   6.7326   24.410   6.7498 -0.8992996 9.533444 
1 1 1   23   30   10 o   33.227   4.3603   13.373   2.7828   14.754   4.1607   12.256   3.7433   34.752   6.2102   31.702   6.1224 3.050093 8.720684 
1 1 1   23   30   11 o   14.619   4.3630   1.0107   2.2903   2.9970   3.2367  -0.9812   3.2413   16.767   6.5958   12.471   5.7129 4.295495 8.725956 
1 1 1   23   30   12 o   20.386   4.9225   5.4441   2.4203   5.8570   3.3381   4.9865   3.5142   21.118   6.8880   19.653   7.0341 1.464247 9.844934 
1 1 1   23   30   13 o   17.134   5.3949   2.3869   2.8109   2.6518   2.9628   0.0000   8.8938   15.899   6.2927   18.369   8.7647 -2.470640 10.78975 
1 1 1   23   31    0 o   10.171   5.0835  -3.6660   5.4854  -3.6660   5.4854  -3.6660   5.4854   10.171   7.1892   10.171   7.1892 -0.000000 0.000000 
1 1 1   23   31    1 o   23.821   5.3359   8.0030   2.9846   9.4910   3.8003   5.6081   4.8213   26.999   6.9862   20.643   8.0674 6.356482 10.67187 
1 1 1   23   31    2 o   15.633   4.5020   1.8846   2.2463   0.5318   2.9892   3.6397   3.4048   13.475   5.8818   17.792   6.8175 -4.316826 9.004049 
1 1 1   23   31    3 o   54.768   3.6669   32.629   3.8181   29.139   4.6371   39.975   6.7283   51.264   4.5228   58.272   5.7732 -7.007397 7.333820 
1 1 1   23   31    4 o   19.177   4.9000   4.5858   2.4217   4.1120   3.6604   4.9546   3.2294   18.558   7.0810   19.795   6.7749 -1.237091 9.800031 
1 1 1   23   31    5 o   25.963   4.7809   8.6822   2.5174   9.4457   3.5466   7.9070   3.5737   27.328   6.5619   24.598   6.9547 2.730225 9.561744 
1 1 1   23   31    6 o   15.794   4.5305   2.1992   2.2908   0.8706   3.3894   3.3165   3.1081   14.424   6.2797   17.164   6.5320 -2.740378 9.060990 
1 1 1   23   31    7 o   13.496   4.3597  -0.5912   2.5727  -0.2385   3.2490  -1.1841   4.2125   13.111   5.9005   13.880   6.4198 -0.7684937 8.719497 
1 1 1   23   31    8 o   13.816   4.2935   0.5056   2.3004  -0.0817   3.2405   1.1021   3.2661   13.205   5.9196   14.426   6.2206 -1.220305 8.587032 
1 1 1   23   31    9 o   17.450   4.7638   3.2912   2.4510   1.4865   3.4026   5.2375   3.5336   14.951   6.3954   19.950   7.0622 -4.999056 9.527577 
1 1 1   23   31   10 o   27.243   4.4754   9.4590   2.3939   9.4241   3.3667   9.4947   3.4048   27.216   6.3038   27.270   6.3544 -0.5385017E-01 8.950776 
1 1 1   23   32    0 o   37.922   3.6676   15.838   3.8668   15.838   3.8668   15.838   3.8668   37.922   5.1868   37.922   5.1868 -0.000000 0.000000 
1 1 1   23   32    1 o   20.780   5.6685   6.2059   3.8829  -7.2166   9.9694   8.6062   4.2158   16.880   8.3139   24.679   7.7075 -7.798347 11.33696 
1 1 1   23   32    2 o   32.698   5.1649   15.609   3.1985   17.529   3.8153   11.067   5.8671   39.252   4.8599   26.143   9.1151 13.10937 10.32973 
1 1 1   23   32    3 o   15.460   4.4272   2.1193   2.1769   0.8754   3.0437   3.4219   3.1148   13.789   5.9763   17.130   6.5332 -3.341166 8.854358 
1 1 1   23   32    4 o   30.150   4.3593   11.888   2.5056   13.948   3.2255   8.7543   3.9788   35.199   4.5818   25.101   7.4177 10.09849 8.718688 
1 1 1   23   32    5 o   20.477   4.7967   5.5755   2.3352   6.6573   3.2280   4.3879   3.3824   22.402   6.6947   18.553   6.8712 3.849302 9.593365 
1 1 1   24    0    0 o   43.691   3.3454   19.898   4.0490   19.898   4.0490   19.898   4.0490   43.691   4.7311   43.691   4.7311 -0.000000 0.000000 
1 1 1   24    0    1 o   16.535   4.6769   3.8694   2.1117   3.8694   2.1117   3.8694   2.1117   16.535   6.6141   16.535   6.6141 -0.000000 0.000000 
1 1 1   24    0    2 o   12.627   4.6396   2.4186   2.1261   2.4186   2.1261   2.4186   2.1261   12.627   6.5614   12.627   6.5614 -0.000000 0.000000 
1 1 1   24    0    3 o   10.594   4.4174   1.4050   2.2163   1.4050   2.2163   1.4050   2.2163   10.594   6.2471   10.594   6.2471 -0.000000 0.000000 
1 1 1   24    0    4 o   6.9039   3.3556  -1.1159   2.0207  -1.1159   2.0207  -1.1159   2.0207   6.9039   4.7455   6.9039   4.7455 -0.000000 0.000000 
1 1 1   24    0    5 o   8.9562   4.2306  -0.6045   2.8268  -0.6045   2.8268  -0.6045   2.8268   8.9562   5.9829   8.9562   5.9829 -0.000000 0.000000 
1 1 1   24    0    6 o   12.551   5.0681   2.2073   2.7847   2.2073   2.7847   2.2073   2.7847   12.551   7.1674   12.551   7.1674 -0.000000 0.000000 
1 1 1   24    0    7 o   17.841   5.8603   4.8626   3.2556   4.8626   3.2556   4.8626   3.2556   17.841   8.2877   17.841   8.2877 -0.000000 0.000000 
1 1 1   24    0    8 o   47.481   3.2218   23.521   4.2532   23.521   4.2532   23.521   4.2532   47.481   4.5563   47.481   4.5563 -0.000000 0.000000 
1 1 1   24    0    9 o   9.2351   4.2794  -0.0618   2.6830  -0.0618   2.6830  -0.0618   2.6830   9.2351   6.0521   9.2351   6.0521 -0.000000 0.000000 
1 1 1   24    0   10 o   54.054   2.5141   29.903   3.8098   29.903   3.8098   29.903   3.8098   54.054   3.5555   54.054   3.5555 -0.000000 0.000000 
1 1 1   24    0   11 o   51.591   2.6374   27.338   3.8082   27.338   3.8082   27.338   3.8082   51.591   3.7299   51.591   3.7299 -0.000000 0.000000 
1 1 1   24    0   12 o  102.159   2.9628  106.469   8.5298  106.469   8.5298  106.469   8.5298  102.159   4.1900  102.159   4.1900 -0.000000 0.000000 
1 1 1   24    0   13 o   67.822   3.1263   47.402   5.9450   47.402   5.9450   47.402   5.9450   67.822   4.4212   67.822   4.4212 -0.000000 0.000000 
1 1 1   24    0   14 o   19.154   5.7191   5.4383   3.1106   5.4383   3.1106   5.4383   3.1106   19.154   8.0880   19.154   8.0880 -0.000000 0.000000 
1 1 1   24    0   15 o   26.042   4.8480   8.2860   3.0781   8.2860   3.0781   8.2860   3.0781   26.042   6.8561   26.042   6.8561 -0.000000 0.000000 
1 1 1   24    0   16 o   9.7514   4.8685  -4.3769   4.9923  -4.3769   4.9923  -4.3769   4.9923   9.7514   6.8850   9.7514   6.8850 -0.000000 0.000000 
1 1 1   24    0   17 o   22.136   5.3584   6.6182   3.0076   6.6182   3.0076   6.6182   3.0076   22.136   7.5780   22.136   7.5780 -0.000000 0.000000 
1 1 1   24    0   18 o   13.449   5.1553   2.7921   2.7139   2.7921   2.7139   2.7921   2.7139   13.449   7.2906   13.449   7.2906 -0.000000 0.000000 
1 1 1   24    0   19 o   13.416   5.2175   2.7719   2.8122   2.7719   2.8122   2.7719   2.8122   13.416   7.3787   13.416   7.3787 -0.000000 0.000000 
1 1 1   24    0   20 o   62.104   2.6743   39.719   4.6615   39.719   4.6615   39.719   4.6615   62.104   3.7820   62.104   3.7820 -0.000000 0.000000 
1 1 1   24    0   21 o   8.9142   4.1151   0.0791   2.4535   0.0791   2.4535   0.0791   2.4535   8.9142   5.8196   8.9142   5.8196 -0.000000 0.000000 
1 1 1   24    0   22 o   32.571   3.4518   11.401   3.0376   11.401   3.0376   11.401   3.0376   32.571   4.8816   32.571   4.8816 -0.000000 0.000000 
1 1 1   24    0   23 o   18.716   5.3365   5.1544   2.7427   5.1544   2.7427   5.1544   2.7427   18.716   7.5470   18.716   7.5470 -0.000000 0.000000 
1 1 1   24    0   24 o   10.658   4.5279   1.4388   2.4018   1.4388   2.4018   1.4388   2.4018   10.658   6.4034   10.658   6.4034 -0.000000 0.000000 
1 1 1   24    0   25 o   27.773   4.5149   9.2371   3.0835   9.2371   3.0835   9.2371   3.0835   27.773   6.3850   27.773   6.3850 -0.000000 0.000000 
1 1 1   24    0   26 o   14.465   5.7789   3.3722   3.5766   3.3722   3.5766   3.3722   3.5766   14.465   8.1726   14.465   8.1726 -0.000000 0.000000 
1 1 1   24    0   27 o   39.905   5.4513   18.917   5.5047   18.917   5.5047   18.917   5.5047   39.905   7.7092   39.905   7.7092 -0.000000 0.000000 
1 1 1   24    0   28 o   8.1215   4.0301  -2.4921   3.3148  -2.4921   3.3148  -2.4921   3.3148   8.1215   5.6994   8.1215   5.6994 -0.000000 0.000000 
1 1 1   24    0   29 o   9.9410   4.7059  -0.3236   3.5428  -0.3236   3.5428  -0.3236   3.5428   9.9410   6.6551   9.9410   6.6551 -0.000000 0.000000 
1 1 1   24    0   30 o   18.359   5.8052   5.4345   3.1852   5.4345   3.1852   5.4345   3.1852   18.359   8.2097   18.359   8.2097 -0.000000 0.000000 
1 1 1   24    0   31 o   13.476   5.2647   3.0686   2.8815   3.0686   2.8815   3.0686   2.8815   13.476   7.4455   13.476   7.4455 -0.000000 0.000000 
1 1 1   24    0   32 o   22.244   5.1190   6.8349   2.8402   6.8349   2.8402   6.8349   2.8402   22.244   7.2393   22.244   7.2393 -0.000000 0.000000 
1 1 1   24    0   33 o   9.4428   4.5701  -1.0334   3.6633  -1.0334   3.6633  -1.0334   3.6633   9.4428   6.4632   9.4428   6.4632 -0.000000 0.000000 
1 1 1   24    1    0 o   24.515   4.9065   7.4396   2.9433   7.4396   2.9433   7.4396   2.9433   24.515   6.9388   24.515   6.9388 -0.000000 0.000000 
1 1 1   24    1    1 o   47.076   2.5189   22.342   2.3469   24.030   3.6377   21.138   3.0717   48.540   3.7471   45.612   3.3673 2.928730 5.037795 
1 1 1   24    1    2 o   39.688   2.7302   15.901   2.1416   17.247   3.3418   14.964   2.7898   41.050   4.0704   38.325   3.6397 2.725212 5.460379 
1 1 1   24    1    3 o   53.238   2.3966   28.598   2.5409   31.055   3.8151   26.639   3.4062   55.262   3.4518   51.213   3.3256 4.049763 4.793193 
1 1 1   24    1    4 o   66.002   2.2278   43.769   2.9095   46.894   4.5123   41.545   3.8064   67.949   3.3204   64.055   2.9712 3.894592 4.455638 
1 1 1   24    1    5 o   16.635   4.3347   2.3576   1.7334   2.4586   3.4259   2.3229   2.0096   17.745   6.8280   15.525   5.3421 2.220123 8.669454 
1 1 1   24    1    6 o   21.584   4.4441   4.8149   1.9865   6.1788   3.2756   4.0215   2.4984   23.726   6.6423   19.442   5.9058 4.284191 8.888176 
1 1 1   24    1    7 o   29.848   4.4620   9.7706   2.5778   10.132   3.5696   9.3768   3.7265   30.529   6.0616   29.166   6.5494 1.362806 8.923996 
1 1 1   24    1    8 o   59.654   3.8046   37.445   4.2567   37.896   5.2169   36.549   7.3629   60.670   4.2994   58.638   6.2783 2.032352 7.609271 
1 1 1   24    1    9 o   33.041   4.0116   11.601   2.5886   12.965   3.7866   10.404   3.5468   35.167   5.3837   30.915   5.9488 4.252258 8.023226 
1 1 1   24    1   10 o   39.020   4.2345   16.777   2.7252   15.457   5.3940   17.230   3.1578   37.042   7.5427   40.997   3.8512 -3.954662 8.469004 
1 1 1   24    1   11 o   24.767   4.3954   4.7319   2.2244   12.903   4.2808   1.7094   2.6035   34.260   6.4834   15.273   5.9367 18.98643 8.790785 
1 1 1   24    1   12 o   36.446   4.0108   14.666   2.7197   9.8652   3.8929   19.243   3.8011   29.748   6.7037   43.145   4.4051 -13.39674 8.021523 
1 1 1   24    1   13 o   18.546   4.6527   3.3788   2.1669   3.4666   3.1650   3.3014   2.9730   18.777   6.6800   18.315   6.4784 0.4620037 9.305441 
1 1 1   24    1   14 o   48.388   2.8410   23.750   2.7027   26.425   4.3148   22.022   3.4672   50.492   4.2727   46.283   3.7456 4.208878 5.682057 
1 1 1   24    1   15 o   44.669   4.1387   20.221   3.5808   16.852   4.4380   26.506   6.0615   39.768   5.5798   49.570   6.1141 -9.801659 8.277492 
1 1 1   24    1   16 o   24.441   5.3425   6.5717   2.4927   6.6804   5.7676   6.5467   2.7642   24.621   8.9915   24.261   5.7726 0.3600903 10.68506 
1 1 1   24    1   17 o   63.133   2.8404   42.030   3.4831   44.926   4.5277   37.832   5.4515   66.150   3.4223   60.116   4.5342 6.034363 5.680744 
1 1 1   24    1   18 o   17.806   4.2871   3.2537   1.8332   3.8212   2.6767   2.7524   2.5158   18.864   6.1680   16.749   5.9559 2.114820 8.574195 
1 1 1   24    1   19 o   17.476   4.2213   3.0057   1.8804   1.2796   2.7154   4.5960   2.6065   14.637   5.9357   20.314   6.0039 -5.677087 8.442689 
1 1 1   24    1   20 o   21.305   4.3683   4.9760   2.0922   7.4226   3.0209   2.7208   2.9003   25.594   5.9997   17.017   6.3507 8.576990 8.736609 
1 1 1   24    1   21 o   46.697   2.8321   22.473   2.6290   25.996   3.9594   19.694   3.5159   49.952   3.9632   43.441   4.0468 6.511372 5.664187 
1 1 1   24    1   22 o   26.124   4.0003   7.6672   2.0293   7.9831   2.8693   7.3510   2.8704   26.721   5.5536   25.526   5.7591 1.195066 8.000594 
1 1 1   24    1   23 o   16.101   3.9869   2.3747   1.7838   4.2761   2.3527  -0.1962   2.7357   19.481   5.6871   12.721   5.5890 6.759972 7.973745 
1 1 1   24    1   24 o   36.857   3.9487   15.749   2.5810   17.171   3.1876   13.041   4.3983   40.440   3.9411   33.275   6.8437 7.165417 7.897416 
1 1 1   24    1   25 o   31.553   3.9362   11.023   2.4191   9.5760   3.2571   12.803   3.6128   28.922   5.8353   34.184   5.2843 -5.262217 7.872450 
1 1 1   24    1   26 o   22.926   5.7552   6.4362   3.2105   6.8058   3.8175   5.5432   5.9341   23.585   7.3280   22.266   8.8763 1.319633 11.51035 
1 1 1   24    1   27 o   21.977   4.8826   6.4449   2.3979   7.4614   2.5801   0.0007   6.4965   25.721   5.1975   18.234   8.2671 7.486208 9.765223 
1 1 1   24    1   28 o   19.100   4.7923   1.9963   2.1439   0.0336   2.4292   8.9116   4.5598   12.113   5.2947   26.086   7.9894 -13.97265 9.584634 
1 1 1   24    1   29 o   18.744   4.8714   2.5333   3.0613   7.9614   4.0586  -4.6299   4.6625   24.654   7.5349   12.834   6.1763 11.82049 9.742756 
1 1 1   24    1   30 o   25.504   5.3837   8.4815   3.1827   4.8931   4.5241   11.997   4.4782   20.334   7.8418   30.675   7.3786 -10.34097 10.76741 
1 1 1   24    1   31 o   21.722   4.9155   5.3579   2.3775   3.4450   2.9184   9.1318   4.0992   17.345   6.3900   26.098   7.4709 -8.752909 9.830912 
1 1 1   24    1   32 o   14.499   4.3243   1.3286   2.1948   2.4814   2.6012  -1.5207   4.0893   15.506   5.9539   13.492   6.2728 2.014075 8.648519 
1 1 1   24    1   33 o   17.395   4.5019   3.6200   2.1683   4.7598   2.5697   0.8024   4.0403   19.617   5.9956   15.173   6.7172 4.444485 9.003773 
1 1 1   24    2    0 o   15.347   5.2802   3.6058   2.6691   3.6058   2.6691   3.6058   2.6691   15.347   7.4674   15.347   7.4674 -0.000000 0.000000 
1 1 1   24    2    1 o   49.604   2.6933   25.111   2.6717   25.062   3.7493   25.162   3.8081   49.562   3.7825   49.647   3.8352 -0.8510971E-01 5.386632 
1 1 1   24    2    2 o   16.085   4.1270   1.9443   1.8455   3.8303   2.6016   0.0341   2.6182   19.127   6.0679   13.043   5.5955 6.084149 8.254050 
1 1 1   24    2    3 o   37.634   3.0235   14.558   2.2711   13.716   3.2431   15.368   3.1813   36.527   4.4393   38.741   4.1059 -2.213596 6.046992 
1 1 1   24    2    4 o   22.012   4.6296   5.3553   2.1736   4.1993   3.7251   5.9521   2.6765   20.622   7.2560   23.401   5.7518 -2.778976 9.259155 
1 1 1   24    2    5 o   49.296   3.0020   24.100   2.8943   28.992   4.7381   21.188   3.6557   53.088   4.4625   45.505   4.0168 7.583172 6.004074 
1 1 1   24    2    6 o   68.677   2.6711   47.899   3.5896   49.424   5.7359   46.918   4.6022   69.432   4.1306   67.923   3.3878 1.509087 5.342219 
1 1 1   24    2    7 o   13.459   3.9937   0.4147   1.8359   1.1368   2.4620  -0.4896   2.7553   14.170   5.6908   12.747   5.6047 1.423185 7.987371 
1 1 1   24    2    8 o   47.190   3.1083   23.000   2.8843   23.172   3.7629   22.755   4.4912   47.539   3.9577   46.841   4.7941 0.6985054 6.216651 
1 1 1   24    2    9 o   23.193   4.1850   5.8507   2.1657   2.1289   3.0811   9.4853   3.0448   16.683   6.4637   29.704   5.3176 -13.02052 8.369918 
1 1 1   24    2   10 o   27.646   4.8117   8.4334   2.4859   8.6482   4.5486   8.3420   2.9684   27.552   7.8643   27.740   5.5465 -0.1875515 9.623405 
1 1 1   24    2   11 o   37.827   4.1637   12.813   2.6595   19.986   5.9998   11.059   2.9669   42.964   6.9823   32.690   4.5380 10.27463 8.327467 
1 1 1   24    2   12 o   54.235   4.0172   30.453   4.0234   32.761   7.3305   29.458   4.8132   55.139   6.6473   53.331   4.5126 1.808659 8.034308 
1 1 1   24    2   13 o   56.394   3.7278   33.588   4.0559   32.940   6.6194   33.978   5.1321   55.569   5.9560   57.218   4.4847 -1.649097 7.455656 
1 1 1   24    2   14 o   15.208   4.0733   1.8899   1.6887   2.1831   2.5824   1.6709   2.2321   15.927   5.9829   14.488   5.5292 1.438818 8.146592 
1 1 1   24    2   15 o   33.352   4.9965   12.396   3.1351   11.657   3.9259   13.696   5.2088   32.376   6.2873   34.328   7.7672 -1.951969 9.992948 
1 1 1   24    2   16 o   50.517   3.0290   26.362   2.9859   27.462   4.8142   25.674   3.8064   51.163   4.7047   49.871   3.8163 1.292366 6.057944 
1 1 1   24    2   17 f   12.553   4.0543  -1.6568   2.2612  -1.1504   3.3540  -2.0788   3.0617   13.269   5.9819   11.837   5.4743 1.431558 8.108668 
1 1 1   24    2   18 o   22.102   4.2111   5.4770   1.9998   3.3177   2.8613   7.5392   2.7962   18.077   6.3593   26.126   5.5219 -8.049755 8.422130 
1 1 1   24    2   19 o   24.634   4.1017   6.7760   2.0292   9.1404   2.9449   4.6385   2.8001   28.874   5.2973   20.394   6.2638 8.480179 8.203395 
1 1 1   24    2   20 o   10.875   3.4092  -3.0065   1.7295   1.5038   2.4935  -7.1882   2.4010   14.525   5.7654   7.2254   3.6401 7.299843 6.818362 
1 1 1   24    2   21 o   19.132   4.5242   3.8466   2.3134   6.1359   2.9302   0.0585   3.7692   23.188   6.1975   15.077   6.5927 8.110618 9.048377 
1 1 1   24    2   22 o   18.615   4.7368   3.5698   2.1935   3.6259   2.7224   3.4660   3.7031   18.355   6.2204   18.874   7.1453 -0.5187397 9.473618 
1 1 1   24    2   23 o   15.727   4.4710   1.7695   2.1755   2.4549   2.8677   0.8404   3.3389   16.437   6.2687   15.018   6.3767 1.418869 8.941958 
1 1 1   24    2   24 o   23.436   4.8680   6.5291   2.4242   6.5080   3.2592   6.5552   3.6270   23.471   6.6434   23.401   7.1172 0.6957626E-01 9.736016 
1 1 1   24    2   25 o   37.753   3.5290   14.723   2.5824   12.572   3.2047   18.706   4.3607   34.189   4.6868   41.316   5.2772 -7.127682 7.058009 
1 1 1   24    2   26 o   30.880   5.7031   12.277   3.3305   12.550   3.8699   11.499   6.5400   32.987   6.0949   28.772   9.6412 4.215536 11.40612 
1 1 1   24    2   27 o   19.968   4.8111   4.8410   2.4146   6.0607   2.7829   1.1263   4.8565   22.731   6.0235   17.205   7.5035 5.526327 9.622126 
1 1 1   24    2   28 o   19.633   4.7558   4.5209   2.1784   4.6568   2.6312   4.2246   3.8840   19.861   6.0662   19.404   7.3261 0.4564648 9.511584 
1 1 1   24    2   29 o   29.151   4.5014   10.601   2.4743   11.407   3.0380   9.0128   4.2641   32.174   4.7212   26.129   7.6656 6.045343 9.002815 
1 1 1   24    2   30 o   14.295   4.5069   0.5617   2.1788   1.1129   2.3766  -2.3424   5.4551   13.358   5.5068   15.232   7.1360 -1.873955 9.013746 
1 1 1   24    2   31 o   15.915   4.8983   0.8220   2.9479  -1.2196   3.8945   3.5612   4.5110   13.444   6.2010   18.385   7.5842 -4.941016 9.796538 
1 1 1   24    2   32 o   44.111   4.0812   22.884   3.5916   20.921   4.9854   25.002   5.1787   41.947   5.9425   46.275   5.5956 -4.327927 8.162347 
1 1 1   24    2   33 f   15.221   4.4007   2.0829   2.0994   3.0093   2.3419  -1.7083   4.7375   16.208   5.7481   14.234   6.6651 1.974002 8.801392 
1 1 1   24    3    0 f   17.246   5.4024   4.4232   2.7586   4.4232   2.7586   4.4232   2.7586   17.246   7.6402   17.246   7.6402 -0.000000 0.000000 
1 1 1   24    3    1 o   58.966   2.5865   35.437   3.0462   33.123   4.2810   37.810   4.3355   56.986   3.7562   60.946   3.5569 -3.960068 5.173060 
1 1 1   24    3    2 o   46.259   2.8744   21.889   2.6499   21.751   3.5954   22.052   3.9208   46.144   3.8959   46.375   4.2273 -0.2311363 5.748776 
1 1 1   24    3    3 o   33.426   3.3276   11.528   2.2177   10.400   3.1035   12.705   3.1702   31.714   4.8930   35.138   4.5111 -3.424332 6.655201 
1 1 1   24    3    4 o   64.773   2.7314   42.448   3.4899   45.256   5.4722   40.524   4.5308   66.469   4.1163   63.077   3.5915 3.391987 5.462868 
1 1 1   24    3    5 o   21.991   4.5431   5.3579   2.1749   3.7701   3.4110   6.4455   2.8231   19.662   6.9407   24.320   5.8639 -4.657551 9.086226 
1 1 1   24    3    6 o   25.191   3.9512   7.0573   2.0033   9.3063   2.7164   4.3758   2.9662   30.048   4.5202   20.335   6.4820 9.712671 7.902436 
1 1 1   24    3    7 o   18.540   4.2762   3.5645   1.8204   3.4492   2.6498   3.6676   2.5051   18.383   6.1368   18.698   5.9566 -0.3152447 8.552310 
1 1 1   24    3    8 f   23.004   4.6450   5.8115   2.2209   5.7797   2.8947   5.8571   3.4628   22.929   6.1742   23.079   6.9414 -0.1501579 9.289948 
1 1 1   24    3    9 o   23.423   4.8183   6.1870   2.1302   6.5232   2.3674   4.7569   4.8823   24.630   4.9801   22.217   8.2499 2.413710 9.636525 
1 1 1   24    3   10 o   18.054   4.8229   2.8077   2.3920   3.4802   3.0435   1.7213   3.8686   18.743   6.5621   17.365   7.0697 1.378677 9.645786 
1 1 1   24    3   11 o   28.094   5.1600   8.7289   2.6687   9.0415   5.2922   8.6223   3.0904   28.032   8.6116   28.157   5.6870 -0.1244068 10.31997 
1 1 1   24    3   12 o   23.369   5.4500   5.9511   2.9490   6.2863   4.3394   5.6635   4.0199   23.897   7.8534   22.841   7.5587 1.055477 10.89999 
1 1 1   24    3   13 o   30.041   5.6916   10.536   3.4995   11.301   4.8226   9.6851   5.0859   31.295   7.7385   28.786   8.3483 2.508835 11.38326 
1 1 1   24    3   14 o   10.485   3.4972  -2.7056   1.9072  -4.7128   3.1861  -1.5848   2.3809   10.386   5.0218   10.584   4.8685 -0.1985903 6.994326 
1 1 1   24    3   15 o   33.132   4.4882   12.302   2.8834   14.586   3.9890   9.8018   4.1728   37.061   5.3816   29.202   7.1844 7.859476 8.976497 
1 1 1   24    3   16 o   25.058   4.8558   5.3736   2.5192   2.4486   2.9754   12.780   4.7345   16.823   6.3943   33.292   7.3094 -16.46949 9.711543 
1 1 1   24    3   17 o   17.808   4.7433   2.1356   2.4848  -0.4862   3.3899   5.1800   3.6529   13.963   6.1707   21.654   7.2054 -7.691288 9.486642 
1 1 1   24    3   18 o   31.227   5.7071   12.020   2.8201   12.391   3.0120   9.3852   8.0290   34.448   4.3718   28.007   10.544 6.441303 11.41418 
1 1 1   24    3   19 o   21.630   4.8661   5.3375   2.3280   5.7491   2.8375   4.4899   4.0721   22.534   6.1331   20.725   7.5565 1.808989 9.732203 
1 1 1   24    3   20 o   31.413   4.4535   11.605   2.5952   12.813   3.2246   9.3822   4.3725   34.812   4.6314   28.015   7.6083 6.797663 8.907038 
1 1 1   24    3   21 o   44.920   3.5194   21.225   3.0200   20.541   3.7338   22.518   5.1357   44.283   4.2159   45.558   5.6365 -1.275112 7.038745 
1 1 1   24    3   22 o   31.326   4.4122   11.154   2.6958   12.081   3.6536   10.047   3.9939   33.373   5.4740   29.279   6.9213 4.093916 8.824321 
1 1 1   24    3   23 o   26.709   4.8858   8.2881   2.6058   7.2725   3.3970   9.7400   4.0616   24.861   6.6857   28.558   7.1264 -3.696545 9.771614 
1 1 1   24    3   24 o   17.998   4.7646   3.1625   2.1644   3.0177   2.5646   3.5210   4.0351   16.992   6.0163   19.004   7.3899 -2.012056 9.529214 
1 1 1   24    3   25 o   16.464   4.5566   2.2265   2.0751   1.7149   2.5349   3.2657   3.6129   14.722   5.8227   18.205   7.0104 -3.482715 9.113146 
1 1 1   24    3   26 o   40.577   5.7401   24.479   4.3775   30.983   5.3299   10.998   7.6737   53.373   4.9931   27.781   10.338 25.59165 11.48022 
1 1 1   24    3   27 o   13.423   4.2016  -0.0550   2.1595   0.3995   2.6559  -0.9417   3.7093   13.085   5.6255   13.760   6.2423 -0.6747389 8.403117 
1 1 1   24    3   28 o   15.367   4.5004   1.6634   2.2105   2.0364   2.7288   0.9514   3.7699   15.302   6.0446   15.432   6.6692 -0.1302567 9.000844 
1 1 1   24    3   29 o   34.933   4.6934   16.384   2.9095   19.285   3.5638   10.588   5.0383   42.222   4.2204   27.644   8.3846 14.57747 9.386822 
1 1 1   24    3   30 o   15.929   4.6370   1.7820   2.1875   1.2709   2.5886   3.0587   4.0911   13.935   5.7463   17.923   7.2791 -3.987600 9.273921 
1 1 1   24    3   31 o   24.026   4.9920   7.1702   2.4389   6.2101   2.9713   9.1527   4.2698   22.210   6.3615   25.842   7.6948 -3.632463 9.983936 
1 1 1   24    3   32 o   17.993   4.6434   3.7756   2.5396   5.9488   2.9846  -1.9261   4.8344   21.687   6.4284   14.299   6.7023 7.387774 9.286824 
1 1 1   24    3   33 o   20.228   5.5457   4.8346   3.4121   1.5033   4.7015   8.5421   4.9598   16.439   7.2658   24.018   8.3801 -7.579512 11.09131 
1 1 1   24    4    0 o   62.442   2.5617   39.742   4.4925   39.742   4.4925   39.742   4.4925   62.442   3.6227   62.442   3.6227 -0.000000 0.000000 
1 1 1   24    4    1 o   27.599   3.8786   8.1741   2.0916   6.0108   2.9405   10.390   2.9758   23.458   6.1805   31.740   4.6878 -8.281317 7.757246 
1 1 1   24    4    2 f   50.343   2.6970   25.892   2.7123   27.223   3.8289   24.552   3.8428   51.671   3.7050   49.014   3.9201 2.656746 5.393910 
1 1 1   24    4    3 o   15.711   3.8643  -0.3215   1.9528   5.4959   2.9953  -4.6223   2.5755   22.464   6.3722   8.9591   4.3732 13.50445 7.728514 
1 1 1   24    4    4 o   16.520   4.5435   1.7806   2.0563   2.9830   3.5666   1.1819   2.5168   18.672   7.0278   14.368   5.7605 4.303978 9.086970 
1 1 1   24    4    5 o   45.060   3.1941   20.458   2.7974   22.884   4.6263   19.059   3.5122   46.994   4.9222   43.126   4.0721 3.868465 6.388266 
1 1 1   24    4    6 o   48.227   2.6736   23.769   2.5783   24.005   3.6864   23.542   3.6074   48.455   3.8039   47.998   3.7579 0.4573975 5.347102 
1 1 1   24    4    7 o   42.252   2.8720   18.328   2.4265   18.350   3.3995   18.306   3.4646   42.288   4.0194   42.215   4.1035 0.7284546E-01 5.744066 
1 1 1   24    4    8 o   25.281   4.6679   7.2059   2.3970   8.0932   3.1843   6.0458   3.6411   27.154   6.0224   23.408   7.1334 3.746784 9.335708 
1 1 1   24    4    9 o   20.242   4.6055   4.2535   2.3080   6.3756   3.0536   1.4259   3.5248   24.016   6.2848   16.469   6.7337 7.547771 9.210906 
1 1 1   24    4   10 o   25.293   5.0589   7.1400   2.6956   8.4185   3.8516   5.9125   3.7739   27.387   7.0038   23.199   7.3017 4.187532 10.11770 
1 1 1   24    4   11 o   63.352   2.9262   41.134   3.6986   45.134   5.4303   37.673   5.0515   66.228   4.0997   60.475   4.1765 5.752613 5.852431 
1 1 1   24    4   12 o   39.946   9.1097   0.0000   0.0000  ?   ?    18.913   7.1192  ?   ?    39.946   9.1097      ?      ? 
1 1 1   24    4   13 o   48.903   4.2456   25.620   3.6506   25.661   4.2693   25.508   7.0408   49.767   4.2893   48.040   7.3281 1.727436 8.491130 
1 1 1   24    4   14 o   14.452   4.4943  -0.7020   2.0851   1.8252   4.4936  -1.3954   2.3539   18.213   7.5452   10.690   4.8852 7.522203 8.988635 
1 1 1   24    4   15 o   68.030   2.9601   48.296   3.9693   46.339   6.0747   49.754   5.2434   66.588   4.5614   69.472   3.7738 -2.884048 5.920125 
1 1 1   24    4   16 o   42.619   3.8781   17.744   3.0522   15.364   3.5882   23.972   5.8048   38.259   4.6894   46.979   6.1780 -8.720276 7.756204 
1 1 1   24    4   17 o   65.067   3.2856   44.398   4.2714   43.835   5.8957   45.020   6.1969   64.692   4.5568   65.443   4.7346 -0.7510147 6.571200 
1 1 1   24    4   18 o   36.373   5.9363   17.272   3.3030   18.044   3.5712   12.702   8.6881   41.590   4.2933   31.156   11.069 10.43435 11.87255 
1 1 1   24    4   19 o   26.144   5.4384   8.7555   2.6943   9.5035   2.8465   2.3171   8.3514   29.971   4.7488   22.317   9.7855 7.653496 10.87689 
1 1 1   24    4   20 o   45.526   3.4016   21.742   3.0008   20.951   3.7760   23.098   4.9435   44.720   4.2218   46.332   5.3349 -1.611954 6.803292 
1 1 1   24    4   21 o   21.338   5.0130   5.1322   2.4794   5.1877   3.2295   5.0524   3.8694   21.360   6.7590   21.315   7.4052 0.4472542E-01 10.02600 
1 1 1   24    4   22 o   24.352   4.9998   6.9556   2.5448   6.8045   3.2836   7.1828   4.0268   24.175   6.6056   24.529   7.5071 -0.3538094 9.999520 
1 1 1   24    4   23 o   22.356   4.7783   5.5483   2.1881   4.9553   2.6336   6.8701   3.9321   20.803   5.9991   23.908   7.4389 -3.105904 9.556500 
1 1 1   24    4   24 o   25.196   4.6621   6.9016   2.2898   5.4121   2.7942   9.9478   3.9958   21.585   6.1646   28.806   6.9956 -7.220520 9.324183 
1 1 1   24    4   25 o   25.500   5.1274   7.9434   2.7327   7.5548   3.7138   8.4023   4.0353   24.906   7.1051   26.094   7.3943 -1.187586 10.25470 
1 1 1   24    4   26 o   22.552   5.6839   6.3182   3.2222   7.2856   3.7059   3.3206   6.5235   24.443   7.1383   20.662   8.8472 3.781334 11.36785 
1 1 1   24    4   27 o   19.938   4.0037   4.5120   2.2897   8.4387   2.8231  -3.0372   3.9144   27.258   5.3697   12.617   5.9401 14.64145 8.007360 
1 1 1   24    4   28 o   19.478   4.8618   2.8424   2.3775   0.4356   2.8324   8.5838   4.3746   13.353   5.7758   25.604   7.8222 -12.25064 9.723538 
1 1 1   24    4   29 o   18.100   4.7721   3.5746   2.2196   3.3086   2.7045   4.1236   3.8849   17.196   6.1691   19.005   7.2823 -1.808964 9.544108 
1 1 1   24    4   30 o   16.198   4.7761   0.6556   2.4017  -1.0628   2.8220   5.1694   4.5739   11.761   5.3650   20.635   7.9032 -8.873852 9.552153 
1 1 1   24    4   31 o   24.167   5.0521   8.0328   2.6884   9.1731   3.3833   6.0796   4.4280   27.103   6.3467   21.231   7.8621 5.872753 10.10412 
1 1 1   24    4   32 o   30.193   4.7859   11.306   2.7868   9.7648   3.5986   13.614   4.4046   27.800   6.5686   32.585   6.9624 -4.784594 9.571896 
1 1 1   24    4   33 o   39.729   3.9275   18.237   3.0857   16.438   4.0144   20.834   4.8240   37.605   5.3376   41.854   5.7630 -4.248901 7.855059 
1 1 1   24    5    0 o   24.079   5.0933   7.3203   3.0162   7.3203   3.0162   7.3203   3.0162   24.079   7.2030   24.079   7.2030 -0.000000 0.000000 
1 1 1   24    5    1 o   43.995   3.0174   19.818   2.6506   18.311   3.6591   21.482   3.8449   42.222   4.3332   45.769   4.2004 -3.546703 6.034885 
1 1 1   24    5    2 o   26.570   3.9072   7.6906   2.0495   5.0070   2.9203   10.295   2.8771   21.526   6.3528   31.613   4.5504 -10.08757 7.814417 
1 1 1   24    5    3 o   49.137   3.0309   24.788   2.9049   24.845   4.6490   24.751   3.7206   49.039   4.7401   49.235   3.7785 -0.1957817 6.061828 
1 1 1   24    5    4 o   22.873   4.3556   6.0481   2.1150   3.3893   3.5039   7.5720   2.6528   19.167   7.0075   26.580   5.1750 -7.412954 8.711186 
1 1 1   24    5    5 o   74.972   2.7171   57.804   3.9976   55.770   6.2225   59.234   5.2165   73.668   4.2233   76.275   3.4195 -2.607277 5.434120 
1 1 1   24    5    6 o   36.032   3.1861   13.489   2.2587   10.655   3.1592   16.453   3.2305   32.021   4.9329   40.042   4.0339 -8.020794 6.372235 
1 1 1   24    5    7 o   32.215   3.8676   10.490   2.3813   8.2745   3.0103   14.196   3.8927   27.597   5.6489   36.833   5.2843 -9.235916 7.735239 
1 1 1   24    5    8 o   27.546   4.6870   8.8200   2.4865   9.8056   2.9737   6.5292   4.5333   30.712   4.8413   24.381   8.0270 6.330471 9.373906 
1 1 1   24    5    9 o   33.272   3.7280   11.537   2.3116   11.065   2.8537   12.438   3.9422   32.742   4.3578   33.803   6.0498 -1.060303 7.455953 
1 1 1   24    5   10 o   32.619   4.0342   11.501   2.4501   11.023   4.0709   11.772   3.0680   31.516   6.6638   33.721   4.5490 -2.205006 8.068464 
1 1 1   24    5   11 o   17.800   4.3431   2.6132   2.0870   5.3055   2.9746   0.0030   2.9289   21.967   6.3889   13.633   5.8849 8.334115 8.686212 
1 1 1   24    5   12 o   18.635   5.1753   2.8905   2.5706   3.5938   2.8663   0.0000   5.8108   18.717   6.3827   18.553   8.1485 0.1647110 10.35067 
1 1 1   24    5   13 o   45.964   4.6363   22.040   4.2620   22.040   4.2620  ?   ?    45.964   4.6363  ?   ?       ?      ? 
1 1 1   24    5   14 o   22.497   4.5614   5.5379   2.4957   1.1634   3.7141   9.1391   3.3699   16.320   6.8165   28.674   6.0631 -12.35346 9.122787 
1 1 1   24    5   15 o   34.481   4.3576   14.211   2.7454   8.7174   4.2914   18.017   3.5720   27.352   7.5851   41.611   4.2921 -14.25893 8.715286 
1 1 1   24    5   16 f   22.736   4.9341   5.5831   2.6769   2.3824   3.7852   8.7855   3.7862   17.790   7.0901   27.682   6.8639 -9.892473 9.868279 
1 1 1   24    5   17 o   58.794   3.1477   35.952   3.6626   37.390   5.6410   34.905   4.8158   59.641   4.7292   57.947   4.1554 1.693626 6.295419 
1 1 1   24    5   18 o   19.106   5.2040   3.2960   2.8136   3.1495   3.9096   3.4534   4.0523   18.838   7.2847   19.374   7.4336 -0.5359344 10.40792 
1 1 1   24    5   19 o   20.576   5.2109   4.7238   2.5314   5.5364   2.7405  -0.0000   6.6077   22.103   6.0325   19.050   8.4983 3.053202 10.42171 
1 1 1   24    5   20 o   36.103   4.1666   14.385   2.8633   14.381   3.6857   14.392   4.5476   36.710   5.0199   35.496   6.6516 1.214298 8.333239 
1 1 1   24    5   21 o   11.808   3.8250  -3.3891   1.9728  -5.6294   2.4052   1.2164   3.4486   7.8892   3.9217   15.727   6.5684 -7.837663 7.650094 
1 1 1   24    5   22 o   38.154   3.8598   15.679   2.8038   15.342   3.4656   16.317   4.7706   38.030   4.5563   38.278   6.2315 -0.2474670 7.719583 
1 1 1   24    5   23 o   15.080   4.2403   0.7419   1.8800  -0.6897   2.2634   3.9265   3.3759   11.027   4.9451   19.133   6.8897 -8.106053 8.480643 
1 1 1   24    5   24 o   13.332   4.1555  -0.0932   2.0943   0.0446   2.6151  -0.3395   3.4973   12.658   5.5135   14.006   6.2189 -1.348143 8.311055 
1 1 1   24    5   25 o   25.361   5.1637   7.8856   2.7483   7.7328   3.6906   8.0758   4.1177   25.216   7.0477   25.507   7.5487 -0.2910213 10.32732 
1 1 1   24    5   26 o   19.593   5.5358   3.7681   3.0119   4.1453   3.4172   2.4548   6.3761   19.316   6.9341   19.869   8.6312 -0.5529995 11.07154 
1 1 1   24    5   27 o   35.168   3.9301   13.374   2.6842   11.983   3.3536   15.854   4.4777   33.018   5.0785   37.318   5.9993 -4.300251 7.860253 
1 1 1   24    5   28 o   34.721   4.3777   14.736   2.7306   15.929   3.3638   12.429   4.6760   38.346   4.3861   31.097   7.5774 7.249222 8.755328 
1 1 1   24    5   29 o   28.158   5.2119   10.080   2.7433   9.9483   3.1860   10.458   5.3947   29.163   5.6645   27.153   8.7504 2.009384 10.42385 
1 1 1   24    5   30 f   41.672   5.3515   23.367   4.0962   16.149   6.4170   28.331   5.3213   33.283   9.2901   50.061   5.3149 -16.77710 10.70297 
1 1 1   24    5   31 o   19.331   5.1414   3.9559   2.3522   3.0870   2.6787   6.8826   4.9161   16.557   6.1182   22.106   8.2646 -5.548914 10.28280 
1 1 1   24    5   32 o   29.646   5.0787   11.541   2.9181   11.651   3.6763   11.355   4.7979   30.847   6.1770   28.445   8.0635 2.401804 10.15750 
1 1 1   24    5   33 o   15.398   4.6030   0.5031   2.3269  -1.4246   2.7723   5.0990   4.2806   11.111   5.1656   19.684   7.6203 -8.572806 9.206080 
1 1 1   24    6    0 o   11.410   4.8529   1.5164   2.7649   1.5164   2.7649   1.5164   2.7649   11.410   6.8630   11.410   6.8630 -0.000000 0.000000 
1 1 1   24    6    1 o   90.055   2.3843   82.449   4.2932   85.020   6.1334   79.980   6.0115   91.438   3.3538   88.671   3.3898 2.767693 4.768539 
1 1 1   24    6    2 o   60.449   2.5249   37.402   3.0310   32.356   4.2831   42.464   4.2899   56.269   3.8059   64.628   3.3189 -8.359261 5.049753 
1 1 1   24    6    3 f   31.079   4.2832   10.238   2.5003   11.655   4.1151   9.4092   3.1481   32.592   6.5434   29.566   5.5289 3.026615 8.566475 
1 1 1   24    6    4 o   53.907   2.9750   30.437   3.0782   27.629   4.9795   32.174   3.9162   51.627   4.8226   56.188   3.4849 -4.561054 5.949934 
1 1 1   24    6    5 f   43.522   2.7443   19.346   2.3847   18.418   3.2587   20.416   3.4991   42.412   3.8417   44.632   3.9199 -2.219475 5.488557 
1 1 1   24    6    6 o   28.250   3.6818   8.5172   2.0241   9.7345   2.8571   7.2906   2.8680   30.651   4.6606   25.848   5.7009 4.803278 7.363517 
1 1 1   24    6    7 o   48.240   3.1024   24.029   2.8956   24.040   3.6640   24.012   4.7257   48.449   3.7813   48.030   4.9195 0.4184341 6.204803 
1 1 1   24    6    8 o   28.045   4.5831   9.1093   2.6136   11.596   3.4095   5.5652   4.0702   33.323   5.1158   22.767   7.6058 10.55565 9.166265 
1 1 1   24    6    9 o   36.157   3.5068   13.756   2.4202   17.617   3.5387   10.362   3.3175   41.335   4.2804   30.979   5.5559 10.35595 7.013544 
1 1 1   24    6   10 o   15.659   4.2568   1.7557   1.9304   0.6160   2.7550   2.8549   2.7055   14.006   5.8617   17.312   6.1743 -3.306096 8.513659 
1 1 1   24    6   11 o   15.135   4.1818   1.1721   2.0855  -3.4205   3.7367   3.2499   2.5134   12.462   5.8504   17.808   5.9769 -5.346104 8.363659 
1 1 1   24    6   12 o   39.371   5.5609   20.991   3.2194   22.808   3.5433   12.394   7.7080   47.109   3.7607   31.633   10.467 15.47643 11.12190 
1 1 1   24    6   13 o   34.371   5.2008   11.631   2.9799   10.058   3.3514   17.572   6.5124   30.288   5.7408   38.455   8.6739 -8.167088 10.40158 
1 1 1   24    6   14 o   62.539   2.7322   39.417   3.3607   35.430   4.3038   45.646   5.3797   58.679   3.6672   66.398   4.0511 -7.719109 5.464415 
1 1 1   24    6   15 o   48.578   3.0606   23.516   2.9027   19.713   3.6541   30.018   4.7788   43.548   4.1954   53.608   4.4572 -10.05922 6.121144 
1 1 1   24    6   16 o   20.998   5.0829   4.3909   2.6953   7.0485   3.9567   2.0898   3.6817   24.712   7.4174   17.284   6.9517 7.427643 10.16580 
1 1 1   24    6   17 o   25.098   5.3604   7.2234   2.9591   5.6116   4.0838   9.0052   4.2937   22.463   7.6186   27.733   7.5428 -5.270071 10.72080 
1 1 1   24    6   18 f   22.592   4.9661   5.3712   2.8425   9.4707   3.9720   1.0679   4.0696   28.564   6.9984   16.620   7.0477 11.94321 9.932154 
1 1 1   24    6   19 o   44.181   3.6765   21.119   3.2021   19.398   4.8125   22.485   4.2894   42.254   5.6948   46.107   4.6515 -3.853352 7.353005 
1 1 1   24    6   20 o   22.713   5.6161   5.9949   2.9651   6.7113   3.3015   3.0078   6.7420   24.098   6.6409   21.328   9.0588 2.769941 11.23224 
1 1 1   24    6   21 o   23.052   4.8673   4.9247   2.1974   3.4034   2.5273   9.6366   4.4479   17.825   5.9934   28.279   7.6708 -10.45346 9.734579 
1 1 1   24    6   22 o   23.335   4.7478   6.9049   2.5496   8.9279   3.0845   2.5424   4.5297   28.157   5.6764   18.512   7.6120 9.645332 9.495514 
1 1 1   24    6   23 o   19.753   4.3138   4.6678   2.0869   6.3867   2.5392   1.0898   3.6635   23.756   5.4561   15.750   6.6832 8.005862 8.627539 
1 1 1   24    6   24 o   48.343   3.5068   26.237   3.1686   28.638   3.9808   22.085   5.2345   52.240   3.8101   44.447   5.8886 7.793186 7.013698 
1 1 1   24    6   25 o   19.448   5.4878   0.5153   2.7910  -1.7103   3.1064   9.8372   6.3574   11.997   5.5352   26.898   9.4775 -14.90109 10.97552 
1 1 1   24    6   26 o   26.394   5.6494   9.7836   3.3981   11.371   3.8402   4.0574   7.2942   31.122   6.3892   21.666   9.3189 9.455715 11.29884 
1 1 1   24    6   27 o   19.123   4.8816   3.9647   2.3263   3.3184   2.9129   5.1027   3.8651   17.551   6.3919   20.695   7.3800 -3.144121 9.763191 
1 1 1   24    6   28 o   22.475   4.9137   5.4817   2.4118   3.3546   2.9504   9.7660   4.1872   17.456   6.4254   27.494   7.4358 -10.03788 9.827384 
1 1 1   24    6   29 o   35.167   4.7874   15.937   3.1864   20.061   4.2223   10.482   4.8563   42.513   4.9659   27.821   8.1865 14.69160 9.574883 
1 1 1   24    6   30 o   15.410   4.6211   0.5700   2.1045  -0.5494   2.3853   4.5027   4.4710   11.226   5.0538   19.593   7.7380 -8.366934 9.242179 
1 1 1   24    6   31 o   14.059   4.4056   0.3588   2.4693   1.3009   3.0998  -1.2774   4.0850   14.476   6.1453   13.642   6.3145 0.8338404 8.811280 
1 1 1   24    6   32 o   19.488   5.0698   4.4401   2.5254   3.3336   3.1472   6.4409   4.2319   17.216   6.5667   21.760   7.7259 -4.544722 10.13963 
1 1 1   24    6   33 o   19.591   5.0977   5.0829   2.5773   5.3104   3.1066   4.5806   4.6162   20.142   6.6449   19.041   7.7325 1.100704 10.19536 
1 1 1   24    7    0 o   76.247   2.4302   59.026   5.2182   59.026   5.2182   59.026   5.2182   76.247   3.4369   76.247   3.4369 -0.000000 0.000000 
1 1 1   24    7    1 o   85.216   2.3778   74.019   4.0455   78.413   5.6958   69.545   5.7471   87.824   3.2427   82.608   3.4785 5.216560 4.755574 
1 1 1   24    7    2 o   46.461   2.8601   22.232   2.6309   26.111   3.7569   18.500   3.6854   50.545   3.7165   42.376   4.3484 8.168278 5.720168 
1 1 1   24    7    3 o   52.236   2.9800   27.779   3.0390   29.415   4.9140   26.765   3.8672   53.326   4.6075   51.146   3.7805 2.180370 5.959945 
1 1 1   24    7    4 o   10.612   3.4696  -1.8276   1.7346  -2.4825   2.6654  -1.3465   2.2846   10.622   4.9783   10.602   4.8340 0.1947689E-01 6.939108 
1 1 1   24    7    5 o   19.727   3.9750   4.2684   1.7017   5.3982   2.2800   2.8475   2.5569   22.314   5.2002   17.140   6.0134 5.173428 7.950065 
1 1 1   24    7    6 o   29.817   3.9829   9.5401   2.1677   9.5738   2.6311   9.4690   3.8244   30.465   4.3183   29.169   6.6938 1.295944 7.965831 
1 1 1   24    7    7 f   27.353   4.4356   8.4924   2.2965   9.2146   2.7764   6.9283   4.0861   29.813   4.6564   24.893   7.5509 4.920399 8.871222 
1 1 1   24    7    8 o   54.318   3.3175   30.639   3.5850   30.958   4.8465   30.255   5.3275   54.737   4.4271   53.899   4.9421 0.8382187 6.634993 
1 1 1   24    7    9 o   39.619   3.2496   16.307   2.5560   15.930   3.8250   16.611   3.4357   39.112   4.8898   40.126   4.2812 -1.014259 6.499143 
1 1 1   24    7   10 o   18.421   4.3691   3.0833   2.1340   5.6782   2.9310   0.1560   3.1130   22.659   6.2629   14.183   6.0936 8.476086 8.738170 
1 1 1   24    7   11 o   11.648   3.6913  -0.8734   1.7542  -0.9380   2.2861  -0.7809   2.7357   10.988   4.9471   12.307   5.4799 -1.318710 7.382575 
1 1 1   24    7   12 o   37.124   5.5269   12.972   3.4403   10.391   3.8666   22.778   7.5369   30.442   6.5389   43.806   8.9122 -13.36301 11.05373 
1 1 1   24    7   13 o   55.095   3.2202   31.843   3.3855   32.246   4.2245   31.118   5.6603   55.948   3.7754   54.242   5.2177 1.705845 6.440323 
1 1 1   24    7   14 o   34.813   3.1793   12.578   2.1976   10.641   2.9922   14.846   3.2383   31.855   4.6966   37.772   4.2866 -5.917566 6.358657 
1 1 1   24    7   15 f   36.226   3.9611   14.855   2.5742   16.292   3.2045   12.240   4.3224   39.634   4.0427   32.818   6.8130 6.815437 7.922126 
1 1 1   24    7   16 o   29.820   4.3049   9.8185   2.4332   9.8628   3.0470   9.7405   4.0425   30.549   4.9871   29.091   7.0184 1.457304 8.609838 
1 1 1   24    7   17 o   33.161   4.0721   12.332   2.4323   12.939   2.9757   11.110   4.2217   35.233   4.2229   31.089   6.9639 4.144415 8.144219 
1 1 1   24    7   18 o   28.344   5.1511   9.4275   2.9661   7.5963   4.1197   11.398   4.2739   25.355   7.5601   31.333   6.9985 -5.977795 10.30219 
1 1 1   24    7   19 o   20.062   5.3437   3.9233   3.1603  -1.3634   5.8634   6.0880   3.7520   17.202   7.8166   22.922   7.2885 -5.719576 10.68747 
1 1 1   24    7   20 o   24.019   5.8160   5.1468   3.6956   12.099   5.8505   0.5310   4.7669   30.979   8.9440   17.058   7.4369 13.92095 11.63196 
1 1 1   24    7   21 o   32.959   5.2347   12.913   3.3345   12.895   4.3732   12.938   5.1537   33.344   6.7932   32.573   7.9662 0.7714691 10.46938 
1 1 1   24    7   22 o   18.107   4.9159   2.6064   2.7254   5.2408   3.7068  -0.4937   4.0211   21.344   7.2584   14.869   6.6316 6.474059 9.831734 
1 1 1   24    7   23 o   24.802   4.7836   7.0753   2.3216   6.6126   2.8122   8.0654   4.1138   23.950   5.9016   25.655   7.5302 -1.704954 9.567257 
1 1 1   24    7   24 o   42.083   3.7445   18.778   2.9248   17.702   3.5000   21.269   5.3250   40.792   4.2900   43.373   6.1386 -2.580826 7.489079 
1 1 1   24    7   25 o   30.178   6.2483   11.748   3.6937   11.452   4.2360   12.690   7.5452   30.810   7.0275   29.545   10.333 1.264427 12.49652 
1 1 1   24    7   26 o   16.733   5.3244   0.2702   2.8614  -0.1032   3.1407   2.0938   6.9409   13.487   5.9529   19.978   8.8295 -6.490610 10.64876 
1 1 1   24    7   27 o   27.588   4.9761   9.1266   2.7505   7.0860   3.5717   12.100   4.3115   23.867   7.0200   31.310   7.0545 -7.442499 9.952188 
1 1 1   24    7   28 o   31.811   4.7414   12.912   3.2292   21.151   4.6142   5.0022   4.5208   43.265   5.3325   20.358   7.8415 22.90632 9.482882 
1 1 1   24    7   29 o   32.524   4.7648   12.703   2.9719   11.098   3.8882   14.957   4.6090   30.121   6.6332   34.927   6.8419 -4.805986 9.529501 
1 1 1   24    7   30 o   25.610   5.4030   8.3471   3.1429   4.7640   4.1009   13.448   4.8928   19.636   7.4942   31.585   7.7851 -11.94882 10.80601 
1 1 1   24    7   31 o   15.917   4.8254   1.6982   2.7296   1.2278   3.6356   2.3059   4.1322   15.109   6.5398   16.724   7.0971 -1.614044 9.650796 
1 1 1   24    7   32 o   22.067   5.5716   6.4765   3.1305   4.6500   4.1348   8.9298   4.7921   19.324   7.4876   24.809   8.2528 -5.484871 11.14330 
1 1 1   24    8    0 o   33.067   3.8882   11.901   3.3724   11.901   3.3724   11.901   3.3724   33.067   5.4988   33.067   5.4988 -0.000000 0.000000 
1 1 1   24    8    1 o   58.670   2.5633   35.273   2.9980   32.521   4.2799   37.925   4.2009   56.356   3.7972   60.984   3.4443 -4.628651 5.126555 
1 1 1   24    8    2 o   13.946   3.8899   0.8393   1.6749  -0.5339   2.2593   2.5147   2.4955   11.416   5.0423   16.476   5.9245 -5.060042 7.779753 
1 1 1   24    8    3 o   48.063   3.0169   23.079   2.8517   28.133   4.5672   19.850   3.6508   52.207   4.3741   43.919   4.1562 8.287285 6.033854 
1 1 1   24    8    4 o   34.883   3.3139   12.591   2.3091   13.453   3.3515   11.813   3.1859   36.025   4.6515   33.740   4.7213 2.285374 6.627773 
1 1 1   24    8    5 o   19.517   4.5931   3.8857   1.9553   3.9169   2.2882   3.8011   3.7644   19.087   5.6205   19.947   7.2662 -0.8608932 9.186246 
1 1 1   24    8    6 o   38.389   3.7179   15.053   2.6357   14.469   3.1471   16.425   4.8233   37.484   4.1979   39.294   6.1375 -1.810139 7.435848 
1 1 1   24    8    7 o   40.946   3.3468   15.179   2.5364   11.825   2.9755   24.095   4.8509   33.836   4.3970   48.057   5.0470 -14.22152 6.693693 
1 1 1   24    8    8 o   11.750   3.7039  -0.7892   1.7685  -0.6266   2.4615  -0.9626   2.5425   11.829   5.2392   11.670   5.2371 0.1588850 7.407869 
1 1 1   24    8    9 o   52.095   2.9583   28.236   3.0507   25.743   4.5128   30.334   4.1399   49.822   4.5290   54.368   3.8073 -4.546082 5.916648 
1 1 1   24    8   10 o   23.706   4.5788   6.2788   2.2360   5.8376   3.1761   6.7124   3.1483   22.893   6.5836   24.520   6.3654 -1.626841 9.157630 
1 1 1   24    8   11 o   23.561   4.8876   6.3376   2.4219   6.8252   2.9940   5.4144   4.1196   24.753   6.0831   22.369   7.6519 2.384277 9.775209 
1 1 1   24    8   12 o   27.484   4.8751   8.6092   2.6607   8.7118   3.5253   8.4733   4.0558   27.835   6.4529   27.132   7.3093 0.7028656 9.750199 
1 1 1   24    8   13 o   17.982   4.6269   3.0534   2.3168   4.6446   2.7937  -0.4506   4.1457   20.515   6.2477   15.449   6.8264 5.065761 9.253876 
1 1 1   24    8   14 o   58.704   2.5339   35.479   2.9647   35.700   4.0372   35.222   4.3676   58.975   3.4228   58.434   3.7372 0.5404472 5.067807 
1 1 1   24    8   15 o   34.629   3.4250   12.439   2.3378   11.544   3.0191   13.779   3.6948   33.202   4.5465   36.056   5.1237 -2.853233 6.850025 
1 1 1   24    8   16 o   36.198   3.8475   14.221   2.5768   14.409   3.2089   13.882   4.3235   37.166   4.3170   35.229   6.3700 1.937485 7.694990 
1 1 1   24    8   17 o   54.013   3.6533   29.939   3.5130   28.570   4.0882   33.805   6.8684   52.468   3.8959   55.558   6.1813 -3.089870 7.306583 
1 1 1   24    8   18 o   26.433   4.7759   8.3699   2.5756   9.9207   3.3707   6.1941   3.9925   29.757   5.8728   23.108   7.5329 6.648581 9.551704 
1 1 1   24    8   19 o   27.129   6.6986   8.9942   4.4784   11.013   6.6884   7.3537   6.0295   29.235   9.7500   25.024   9.1881 4.210449 13.39712 
1 1 1   24    8   20 o   13.779   4.2117  -1.2691   1.8609  -2.5605   2.1163   3.1331   3.9073   8.9157   4.2591   18.643   7.2674 -9.727426 8.423442 
1 1 1   24    8   21 o   28.729   6.5318   8.9599   3.7523   6.9972   4.2842   15.425   7.7755   24.138   7.7998   33.321   10.479 -9.183065 13.06352 
1 1 1   24    8   22 o   23.996   5.3844   7.1032   3.2069   9.9204   4.1282   2.8158   5.0927   28.717   7.1958   19.275   8.0117 9.442179 10.76882 
1 1 1   24    8   23 o   25.654   5.7252   8.1929   3.2371   7.8197   4.1744   8.7559   5.1271   25.169   7.6316   26.139   8.5364 -0.9698448 11.45039 
1 1 1   24    8   24 o   20.767   5.6179   4.2416   3.1598   6.9860   5.3310   2.7552   3.9232   23.689   8.6452   17.845   7.1766 5.843609 11.23577 
1 1 1   24    8   25 o   28.242   6.9018   11.126   4.7164   11.216   6.1393   10.998   7.3673   28.646   9.3412   27.838   10.163 0.8070583 13.80353 
1 1 1   24    8   26 o   15.809   4.6259   1.6749   2.3668   1.4242   3.1425   2.0035   3.5978   15.153   6.2958   16.465   6.7794 -1.312014 9.251892 
1 1 1   24    8   27 o   11.404   3.7779  -2.3191   2.1902  -1.2946   3.0217  -3.4532   3.1792   12.018   5.5098   10.791   5.1705 1.227014 7.555877 
1 1 1   24    8   28 o   36.375   4.0828   14.942   2.8705   12.543   3.7229   18.461   4.5078   32.585   5.9321   40.166   5.6114 -7.581131 8.165611 
1 1 1   24    8   29 o   29.091   4.9722   10.469   2.7865   9.9317   3.5009   11.399   4.6028   28.686   6.2747   29.495   7.7149 -0.8097610 9.944359 
1 1 1   24    8   30 o   22.406   5.1797   6.7504   2.6874   6.1851   4.0178   7.2081   3.6151   21.467   7.5374   23.344   7.1066 -1.877304 10.35934 
1 1 1   24    8   31 f   21.387   5.4615   6.0514   3.0533   4.3871   4.2511   7.8248   4.3883   19.110   7.5459   23.664   7.8975 -4.554502 10.92294 
1 1 1   24    8   32 o   27.282   6.1267   10.619   3.5638   13.690   6.3328   9.1956   4.3112   28.976   9.4872   25.588   7.7550 3.388487 12.25346 
1 1 1   24    9    0 o   62.212   2.4948   39.478   4.3604   39.478   4.3604   39.478   4.3604   62.212   3.5282   62.212   3.5282 -0.000000 0.000000 
1 1 1   24    9    1 o   15.735   4.3130   1.6932   1.9179   1.0236   2.4747   2.7002   3.0347   13.987   5.6688   17.482   6.5018 -3.495209 8.626081 
1 1 1   24    9    2 o   56.056   2.5458   32.098   2.8533   31.082   3.9915   33.160   4.0804   55.143   3.6193   56.969   3.5812 -1.826042 5.091594 
1 1 1   24    9    3 o   37.974   3.3274   15.156   2.4831   12.238   3.5569   17.931   3.4679   34.208   5.1989   41.739   4.1543 -7.530708 6.654832 
1 1 1   24    9    4 f   22.803   4.3997   6.0086   2.3222   8.7767   2.9754   1.6950   3.7143   28.516   5.4130   17.091   6.9376 11.42459 8.799473 
1 1 1   24    9    5 o   33.291   4.1331   11.682   2.3687   11.423   2.7582   12.409   4.6238   33.317   4.1393   33.266   7.1550 0.5060959E-01 8.266113 
1 1 1   24    9    6 f   42.139   3.3994   18.472   2.6534   18.496   3.2062   18.419   4.7269   42.492   3.7727   41.786   5.6561 0.7053261 6.798845 
1 1 1   24    9    7 o   27.488   4.1610   8.2633   2.2167   8.7021   3.2444   7.8792   3.0357   28.165   5.9444   26.812   5.8241 1.352982 8.322040 
1 1 1   24    9    8 o   13.590   4.1159  -0.1659   2.0695  -1.6834   2.9468   1.3108   2.9069   11.983   5.4718   15.196   6.1500 -3.212680 8.231858 
1 1 1   24    9    9 o   42.596   3.8945   18.548   3.0888   21.058   5.6128   17.457   3.6993   44.207   6.3484   40.986   4.5129 3.220665 7.788997 
1 1 1   24    9   10 o   35.188   3.4595   12.983   2.4258   13.025   3.2995   12.933   3.5788   35.322   4.6706   35.054   5.1046 0.2676888 6.918921 
1 1 1   24    9   11 o   24.458   4.8202   7.0986   2.5020   8.4387   3.1097   4.6387   4.2130   27.639   5.8096   21.277   7.6932 6.362001 9.640331 
1 1 1   24    9   12 o   15.195   4.5091   0.8730   2.0823   0.6740   2.4298   1.4237   4.0408   13.297   5.5310   17.093   7.1228 -3.796031 9.018107 
1 1 1   24    9   13 o   42.802   3.6407   19.702   2.8167   20.158   3.3673   18.638   5.1401   44.184   3.8106   41.421   6.2047 2.763050 7.281432 
1 1 1   24    9   14 o   67.646   2.9263   47.488   3.8568   47.810   6.1929   47.284   4.9295   67.544   4.5844   67.748   3.6381 -0.2039642 5.852550 
1 1 1   24    9   15 o   39.433   3.2040   15.976   2.4716   14.889   3.1405   17.745   4.0063   37.847   4.1490   41.018   4.8836 -3.171333 6.408058 
1 1 1   24    9   16 o   41.357   3.1511   17.641   2.5850   15.663   3.4035   20.337   3.9739   38.685   4.3990   44.029   4.5129 -5.344013 6.302166 
1 1 1   24    9   17 o   17.353   4.7574   2.5314   2.3869   1.6060   3.4326   3.3978   3.3213   16.201   6.6380   18.506   6.8169 -2.305870 9.514898 
1 1 1   24    9   18 o   15.369   4.4852   1.2155   2.1802   0.8026   2.7621   1.8979   3.5508   14.034   5.8710   16.705   6.7824 -2.671031 8.970435 
1 1 1   24    9   19 o   42.136   5.5128   21.868   3.7096   18.839   7.7257   22.775   4.2290   37.828   10.042   46.444   4.5528 -8.615826 11.02567 
1 1 1   24    9   20 o   51.084   3.2924   27.798   3.2913   27.230   5.1750   28.183   4.2650   50.318   5.1424   51.851   4.1127 -1.533474 6.584714 
1 1 1   24    9   21 o   46.139   3.2259   21.450   2.8961   17.300   3.6298   28.719   4.8039   40.362   4.4966   51.916   4.6266 -11.55363 6.451754 
1 1 1   24    9   22 o   23.286   6.1428   6.3026   2.9025   6.3026   2.9025  ?   ?    23.286   6.1428  ?   ?       ?      ? 
1 1 1   24    9   23 o   22.890   4.3835   6.3526   2.1624   8.1822   2.8573   3.9000   3.3082   26.855   5.5093   18.924   6.8196 7.931173 8.767012 
1 1 1   24    9   24 o   16.659   4.4635   2.5375   2.0988   3.7765   2.9782   1.3150   2.9583   18.498   6.4899   14.819   6.1296 3.679012 8.926970 
1 1 1   24    9   25 o   21.025   8.3322   4.7640   5.2005   4.7640   5.2005  ?   ?    21.025   8.3322  ?   ?       ?      ? 
1 1 1   24    9   26 o   15.791   4.6294   1.0829   2.5867  -1.8784   3.7984   3.6440   3.5324   13.133   6.0827   18.449   6.9804 -5.316340 9.258805 
1 1 1   24    9   27 o   35.551   5.0610   15.714   3.4704   13.762   4.7427   17.963   5.0916   32.883   7.3917   38.219   6.9149 -5.335205 10.12191 
1 1 1   24    9   28 o   24.511   5.0302   7.9546   2.8339   4.3701   4.3797   10.536   3.7169   19.615   7.6843   29.408   6.4933 -9.793293 10.06041 
1 1 1   24    9   29 o   41.398   5.7177   26.782   4.2347   13.964   7.7533   32.231   5.0554   28.790   10.434   54.006   4.6804 -25.21599 11.43544 
1 1 1   24    9   30 o   20.022   5.0793   5.1279   2.5903   5.8391   3.7791   4.4978   3.5573   21.002   7.3162   19.042   7.0479 1.959669 10.15867 
1 1 1   24    9   31 o   21.320   4.7271   5.5264   2.6701   0.8698   3.8876   9.6846   3.6736   15.106   6.6495   27.535   6.7205 -12.42926 9.454165 
1 1 1   24    9   32 o   15.418   4.4804   1.8976   2.3357  -0.1752   3.4767   3.6028   3.1533   13.420   6.0681   17.415   6.5934 -3.994538 8.960708 
1 1 1   24   10    0 o   11.947   4.8682   1.9735   2.5958   1.9735   2.5958   1.9735   2.5958   11.947   6.8847   11.947   6.8847 -0.000000 0.000000 
1 1 1   24   10    1 o   37.895   3.0291   14.819   2.2903   13.588   3.2224   16.076   3.2557   36.260   4.4435   39.531   4.1179 -3.271004 6.058246 
1 1 1   24   10    2 o   36.832   3.0716   14.048   2.2535   15.260   3.1598   12.793   3.2147   38.517   4.1018   35.148   4.5731 3.369347 6.143127 
1 1 1   24   10    3 f   17.290   4.4619   2.6440   2.1153   4.0123   2.7031   0.4821   3.3977   19.440   6.1869   15.140   6.4308 4.299346 8.923750 
1 1 1   24   10    4 o   17.378   4.5259   1.3911   2.1000  -0.5128   2.5346   5.5603   3.7507   12.146   5.3559   22.609   7.2972 -10.46357 9.051822 
1 1 1   24   10    5 o   36.121   4.2672   15.182   2.7921   18.903   3.6372   9.8430   4.3567   42.804   4.2487   29.439   7.4016 13.36504 8.534365 
1 1 1   24   10    6 o   38.074   3.5835   15.869   2.5448   11.824   3.7796   19.223   3.4418   32.918   5.9597   43.229   3.9809 -10.31071 7.167035 
1 1 1   24   10    7 o   29.644   4.0610   9.5316   2.3460   7.2349   3.2652   11.982   3.3728   25.453   6.4127   33.834   4.9843 -8.381529 8.121910 
1 1 1   24   10    8 o   21.858   4.1596   4.7093   2.0450   1.6925   2.6904   8.8377   3.1472   15.326   6.0183   28.389   5.7436 -13.06385 8.319242 
1 1 1   24   10    9 o   24.279   4.4981   6.5243   2.2556   4.6984   3.0966   8.5879   3.2920   20.757   6.6236   27.801   6.0876 -7.043816 8.996227 
1 1 1   24   10   10 o   22.708   4.9084   5.7169   2.3287   5.7337   2.7972   5.6789   4.2031   22.678   6.0524   22.739   7.7290 -0.6038857E-01 9.816826 
1 1 1   24   10   11 o   31.440   3.9379   10.762   2.4000   12.496   3.3918   9.0245   3.3963   34.455   4.9220   28.424   6.1484 6.031521 7.875874 
1 1 1   24   10   12 o   18.380   4.7521   3.1632   2.0690   3.0812   2.3875   3.4105   4.1463   17.260   5.8253   19.499   7.5098 -2.238625 9.504291 
1 1 1   24   10   13 o   29.300   5.1735   9.8539   2.7381   9.8292   3.1556   9.9292   5.5084   29.958   5.4697   28.641   8.7832 1.317829 10.34709 
1 1 1   24   10   14 o   53.456   2.8285   29.665   3.0072   30.076   4.0649   29.167   4.4695   53.973   3.7656   52.939   4.2214 1.034927 5.656919 
1 1 1   24   10   15 o   21.515   4.4638   4.9754   2.0207   3.9864   2.5884   6.5188   3.2335   19.112   6.0514   23.918   6.5637 -4.806200 8.927531 
1 1 1   24   10   16 o   37.569   3.1513   14.744   2.3604   13.450   3.2008   16.287   3.4949   35.765   4.4748   39.372   4.4382 -3.607414 6.302503 
1 1 1   24   10   17 o   22.115   4.7363   5.5967   2.2738   5.3461   3.1662   5.8636   3.2676   21.649   6.6631   22.580   6.7330 -0.9316540 9.472624 
1 1 1   24   10   18 o   12.681   4.0259  -1.4858   2.1539   0.7299   3.2781  -3.1690   2.8571   14.898   6.3218   10.464   4.9865 4.434379 8.051721 
1 1 1   24   10   19 o   12.762   4.0443  -1.1814   2.0029   0.8095   3.5289  -2.1276   2.4327   15.381   6.5440   10.143   4.7542 5.238444 8.088681 
1 1 1   24   10   20 o   10.468   3.4567  -2.4725   1.8273  -0.7442   2.6278  -4.0906   2.5427   11.892   5.3309   9.0443   4.4021 2.848132 6.913493 
1 1 1   24   10   21 o   49.042   3.2804   25.073   3.1697   22.231   4.0764   29.420   5.0410   45.732   4.4568   52.352   4.8146 -6.619488 6.560755 
1 1 1   24   10   22 o   26.198   6.3397   7.6236   2.9063   7.3518   3.0509   10.288   9.5517   25.134   6.1183   27.263   11.106 -2.128860 12.67939 
1 1 1   24   10   23 o   42.839   3.9549   21.221   3.0687   13.510   4.3970   28.545   4.2849   33.778   6.7472   51.899   4.1281 -18.12083 7.909890 
1 1 1   24   10   24 o   34.037   4.9041   13.913   3.1890   14.578   4.0757   12.865   5.1210   36.211   5.6277   31.862   8.0329 4.349518 9.808104 
1 1 1   24   10   25 o   18.589   5.2699   2.5213   2.6427   1.4222   3.0453   5.8727   5.3178   15.019   6.2161   22.160   8.5117 -7.140822 10.53987 
1 1 1   24   10   26 o   17.246   4.7826   2.8046   2.2840   3.4783   4.0231   2.4841   2.7745   18.480   7.3270   16.012   6.1487 2.468430 9.565104 
1 1 1   24   10   27 o   41.841   4.0481   20.220   3.1841   20.488   3.9369   19.712   5.4142   43.252   4.5511   40.429   6.6960 2.823391 8.096206 
1 1 1   24   10   28 o   16.805   4.2351   2.0859   2.2707   5.9013   2.9979  -3.0484   3.4777   21.976   6.4212   11.634   5.5239 10.34233 8.470262 
1 1 1   24   10   29 o   14.723   4.5230   0.9319   2.4912   0.3646   3.6576   1.4228   3.4025   14.371   6.3729   15.075   6.4200 -0.7038822 9.046047 
1 1 1   24   10   30 o   22.939   5.6830   7.7685   3.5046   3.4925   6.4077   9.5935   4.1862   19.300   8.5127   26.578   7.5312 -7.278051 11.36597 
1 1 1   24   10   31 o   24.506   6.0405   8.4646   3.4414   10.600   6.2160   7.5208   4.1325   25.685   9.3390   23.327   7.6639 2.357508 12.08109 
1 1 1   24   11    0 o   44.110   2.9276   20.252   3.5927   20.252   3.5927   20.252   3.5927   44.110   4.1403   44.110   4.1403 -0.000000 0.000000 
1 1 1   24   11    1 o   47.427   3.1600   23.131   2.9437   22.474   3.7980   24.118   4.6589   46.730   4.0637   48.125   4.8405 -1.394127 6.320085 
1 1 1   24   11    2 o   78.613   2.7059   63.119   4.1419   62.139   5.2705   64.700   6.6976   78.040   3.3768   79.186   4.2291 -1.145035 5.411806 
1 1 1   24   11    3 o   47.954   3.4805   24.294   3.2659   25.728   4.2886   22.314   5.0391   49.898   4.2973   46.009   5.4762 3.889030 6.960984 
1 1 1   24   11    4 o   15.421   4.4899   0.4145   2.3731  -1.8821   3.2883   2.9105   3.4281   12.611   5.7674   18.231   6.8828 -5.619590 8.979757 
1 1 1   24   11    5 o   31.365   3.8047   10.364   2.2812   14.280   3.4447   7.3061   3.0444   37.039   4.6501   25.692   6.0232 11.34733 7.609358 
1 1 1   24   11    6 o   34.046   3.7693   12.394   2.4165   8.4411   3.2894   17.028   3.5618   27.583   6.1239   40.509   4.3964 -12.92532 7.538603 
1 1 1   24   11    7 o   15.297   4.0403   1.8656   1.7811   3.1943   2.2502  -0.3635   2.9144   17.446   5.6542   13.148   5.7729 4.297664 8.080608 
1 1 1   24   11    8 o   37.845   3.2881   14.964   2.4882   14.573   3.5150   15.357   3.5227   37.329   4.7081   38.361   4.5914 -1.032429 6.576292 
1 1 1   24   11    9 o   33.143   4.4302   12.874   2.6318   14.322   3.2146   9.9311   4.5832   37.112   4.3309   29.174   7.7297 7.937757 8.860315 
1 1 1   24   11   10 o   32.293   4.7415   11.767   2.8248   12.017   3.4296   11.239   4.9813   33.725   5.0847   30.861   8.0045 2.864100 9.482910 
1 1 1   24   11   11 o   86.056   2.8892   77.214   4.7208   78.119   5.8540   75.532   7.9833   87.289   3.3533   84.823   4.7059 2.465218 5.778359 
1 1 1   24   11   12 o   67.148   2.9304   46.309   3.7291   45.157   4.5723   48.596   6.4447   66.306   3.4479   67.991   4.7394 -1.684677 5.860834 
1 1 1   24   11   13 f   50.254   2.7599   25.888   2.7598   22.818   3.7138   29.674   4.1242   46.935   3.9563   53.574   3.8491 -6.638554 5.519761 
1 1 1   24   11   14 o   31.397   3.4563   10.167   2.1239   9.2869   2.6947   11.610   3.4512   29.765   4.5266   33.029   5.2245 -3.264019 6.912676 
1 1 1   24   11   15 o   41.122   3.3063   17.886   2.7098   19.457   3.8242   16.302   3.8404   43.045   4.4420   39.199   4.8985 3.846439 6.612648 
1 1 1   24   11   16 o   25.815   4.0324   7.5973   2.0897   9.7949   2.8684   5.1119   3.0505   30.407   4.7166   21.223   6.5418 9.184448 8.064821 
1 1 1   24   11   17 o   30.045   4.3584   9.5784   2.5978   15.899   4.0984   5.3336   3.3587   38.446   5.3300   21.643   6.8974 16.80265 8.716811 
1 1 1   24   11   18 o   52.803   3.4796   29.349   3.6465   34.851   5.4882   25.000   4.8792   57.263   4.7922   48.344   5.0464 8.918777 6.959215 
1 1 1   24   11   19 o   19.469   4.3436   4.1343   2.0390   1.8703   2.9724   6.1467   2.8023   15.760   6.2823   23.178   5.9999 -7.417864 8.687130 
1 1 1   24   11   20 o   35.237   4.5128   14.147   3.1069   14.444   4.2909   13.820   4.5043   36.076   5.9470   34.397   6.7892 1.678993 9.025575 
1 1 1   24   11   21 o   56.920   3.1297   33.961   3.4593   32.373   4.3581   36.666   5.6874   55.514   3.9253   58.326   4.8756 -2.811726 6.259308 
1 1 1   24   11   22 o   19.132   4.6104   3.9682   2.1758   5.5861   3.1648   2.5182   2.9962   21.726   6.6565   16.537   6.3808 5.189516 9.220779 
1 1 1   24   11   23 o   19.988   5.4914   2.7003   2.6206   1.3598   2.9204   8.2414   5.9376   14.816   6.1055   25.160   9.1295 -10.34420 10.98289 
1 1 1   24   11   24 o   17.142   5.2648   0.5562   3.4440  -1.9634   4.7079   3.4567   5.0512   14.710   6.7972   19.574   8.0417 -4.864413 10.52952 
1 1 1   24   11   25 o   36.846   3.8482   15.195   2.6241   9.7199   3.5370   21.899   3.9137   28.549   6.3596   45.143   4.3348 -16.59318 7.696410 
1 1 1   24   11   26 o   34.505   3.8599   13.622   2.5470   16.798   3.6655   10.657   3.5416   39.123   4.6846   29.886   6.1359 9.236664 7.719787 
1 1 1   24   11   27 o   12.671   3.8769  -0.4838   1.9760  -3.2982   2.8841   2.0065   2.7129   10.199   4.8959   15.142   6.0126 -4.943311 7.753751 
1 1 1   24   11   28 o   21.349   5.1092   5.3028   2.6776   8.5600   4.1564   2.9921   3.5008   25.449   7.5949   17.249   6.8362 8.199715 10.21839 
1 1 1   24   11   29 o   15.308   4.5778   1.6659   2.3641   1.8841   3.8206   1.5306   3.0095   15.981   6.8045   14.635   6.1257 1.346194 9.155637 
1 1 1   24   11   30 o   18.773   5.0048   4.0738   2.5495   5.6091   3.9592   2.9863   3.3324   20.681   7.4598   16.864   6.6740 3.817442 10.00956 
1 1 1   24   11   31 o   21.331   5.2131   6.0920   2.7151   7.3887   4.0173   5.0018   3.6838   23.041   7.5563   19.620   7.1839 3.420498 10.42623 
1 1 1   24   12    0 o   14.188   5.6551   2.9956   3.4159   2.9956   3.4159   2.9956   3.4159   14.188   7.9976   14.188   7.9976 -0.000000 0.000000 
1 1 1   24   12    1 o   59.566   2.8775   36.603   3.3380   36.592   4.2661   36.621   5.3604   59.766   3.5690   59.367   4.5146 0.3998566 5.754942 
1 1 1   24   12    2 o   44.536   3.1371   19.889   2.7055   17.969   3.3639   23.404   4.5525   41.740   4.0296   47.332   4.8091 -5.591541 6.274195 
1 1 1   24   12    3 o   71.316   3.3102   53.104   4.2014   52.850   7.9906   53.202   4.9393   70.515   5.6659   72.116   3.4245 -1.600906 6.620401 
1 1 1   24   12    4 o   72.529   3.2091   53.632   4.2018   57.453   7.9613   52.157   4.9469   73.687   5.4021   71.372   3.4656 2.315544 6.418137 
1 1 1   24   12    5 o   68.422   2.7823   48.192   3.8002   49.768   5.5805   46.830   5.1895   69.418   4.0195   67.427   3.8482 1.990623 5.564645 
1 1 1   24   12    6 o   29.448   3.6530   8.7840   2.0539   7.1902   2.5671   11.619   3.4237   25.712   5.1738   33.185   5.1585 -7.472511 7.306015 
1 1 1   24   12    7 o   16.742   4.2235   1.5296   2.1112   5.2981   3.0574  -1.9048   2.9187   21.814   6.5146   11.669   5.3769 10.14448 8.446961 
1 1 1   24   12    8 o   77.508   2.7822   61.839   4.2508   63.550   6.6283   60.644   5.5401   78.215   4.2373   76.801   3.6068 1.413185 5.564457 
1 1 1   24   12    9 o   15.451   4.3760   1.5676   2.0655   2.2266   2.6593   0.5656   3.2793   16.051   6.0614   14.852   6.3132 1.199181 8.752007 
1 1 1   24   12   10 o   43.550   3.1438   20.127   2.6882   16.655   3.9198   23.211   3.6936   39.730   4.9330   47.369   3.8987 -7.638897 6.287652 
1 1 1   24   12   11 o   20.126   4.9941   3.8573   2.3005   3.1692   2.7159   5.6044   4.3279   17.692   6.1985   22.559   7.8321 -4.866505 9.988142 
1 1 1   24   12   12 o   31.673   4.7323   10.528   2.7972   8.4220   3.4185   14.794   4.8656   27.298   6.3715   36.047   6.9987 -8.749666 9.464540 
1 1 1   24   12   13 o   33.025   3.8973   12.125   2.4313   8.5543   3.4668   15.581   3.4106   27.458   6.4211   38.592   4.4187 -11.13428 7.794541 
1 1 1   24   12   14 o   18.807   4.4782   3.4124   2.1192   1.3819   2.8785   5.8152   3.1314   15.040   6.1066   22.575   6.5518 -7.534966 8.956328 
1 1 1   24   12   15 o   39.063   3.3834   16.191   2.6429   16.494   3.7402   15.889   3.7351   39.448   4.7406   38.677   4.8286 0.7711868 6.766727 
1 1 1   24   12   16 o   30.513   4.2531   10.874   2.5239   15.380   3.5106   6.0540   3.6310   38.157   4.6002   22.870   7.1550 15.28717 8.506207 
1 1 1   24   12   17 o   22.855   4.6088   5.4325   2.2373   8.8675   3.6799   3.4184   2.8179   27.639   6.7141   18.072   6.3154 9.567030 9.217552 
1 1 1   24   12   18 o   23.792   4.3144   6.4293   2.1440   8.9781   3.1010   4.0952   2.9676   28.287   5.6813   19.297   6.4945 8.990311 8.628765 
1 1 1   24   12   19 o   41.879   4.2830   21.113   3.0896   24.064   3.8132   15.473   5.2715   47.910   3.9795   35.849   7.5855 12.06115 8.565969 
1 1 1   24   12   20 o   29.596   5.1512   10.448   3.0040   11.711   4.6476   9.5420   3.9368   30.956   7.5613   28.237   6.9977 2.719330 10.30249 
1 1 1   24   12   21 o   36.871   3.3017   14.692   2.4152   16.225   3.3572   13.047   3.4772   39.072   4.2962   34.669   5.0148 4.403152 6.603442 
1 1 1   24   12   22 o   17.947   4.5610   3.3095   2.1306   4.6598   3.0886   2.0834   2.9430   20.062   6.6255   15.832   6.2699 4.230959 9.121958 
1 1 1   24   12   23 o   42.082   3.5667   19.334   2.9958   18.605   4.3111   20.015   4.1660   41.179   5.2346   42.984   4.8460 -1.805176 7.133353 
1 1 1   24   12   24 o   22.113   5.1991   6.2115   2.7232   7.1604   3.1854   3.6348   5.2492   24.445   6.4291   19.780   8.1724 4.665457 10.39813 
1 1 1   24   12   25 o   34.608   4.2371   13.651   2.8163   15.351   4.5005   12.557   3.6106   35.780   6.5315   33.436   5.3992 2.343735 8.474206 
1 1 1   24   12   26 o   24.304   4.6530   7.3169   2.3459   5.9469   3.2622   8.7840   3.3760   21.808   6.7738   26.801   6.3812 -4.992905 9.306083 
1 1 1   24   12   27 o   13.395   4.0241   0.7675   1.8818   0.9469   2.5825   0.5644   2.7476   13.487   5.6613   13.303   5.7205 0.1840076 8.048299 
1 1 1   24   12   28 o   16.462   4.6493   2.2553   2.2998   4.4540   3.7033   0.8751   2.9341   19.121   7.1682   13.804   5.9228 5.316897 9.298565 
1 1 1   24   12   29 o   23.056   5.1194   7.0950   2.6261   6.8063   3.6539   7.4034   3.7769   22.619   7.1927   23.494   7.2868 -0.8751831 10.23877 
1 1 1   24   12   30 o   21.286   5.1891   5.8038   2.8096   3.4075   3.8838   8.4350   4.0696   17.729   7.1360   24.843   7.5356 -7.114639 10.37825 
1 1 1   24   12   31 o   28.221   5.0356   10.913   2.9355   13.897   4.1383   7.8911   4.1646   33.014   6.4991   23.428   7.6936 9.585886 10.07122 
1 1 1   24   13    0 o   76.335   3.1415   60.024   6.7348   60.024   6.7348   60.024   6.7348   76.335   4.4427   76.335   4.4427 -0.000000 0.000000 
1 1 1   24   13    1 o   23.447   5.2392   6.3207   2.5876   4.4470   5.4850   6.8571   2.9347   22.067   8.6087   24.828   5.9739 -2.760983 10.47840 
1 1 1   24   13    2 o   25.690   4.9348   8.2612   2.6590   3.3042   5.6104   9.6973   3.0197   21.005   8.5264   30.375   4.9708 -9.369692 9.869563 
1 1 1   24   13    3 o   35.048   4.4318   14.169   2.7992   11.440   4.7709   15.602   3.4567   31.393   7.6566   38.704   4.4656 -7.310404 8.863676 
1 1 1   24   13    4 o   22.343   4.9395   5.6199   2.4858   4.4429   3.7937   6.5053   3.2906   20.684   7.3179   24.003   6.6366 -3.318476 9.879041 
1 1 1   24   13    5 o   63.574   2.5746   40.517   3.2321   34.436   4.1990   49.358   5.0630   57.874   3.6277   69.274   3.6543 -11.40023 5.149175 
1 1 1   24   13    6 o   13.031   3.9211   0.1833   1.8405   1.2934   2.2972  -1.8067   3.0757   13.947   5.5343   12.116   5.5563 1.830995 7.842292 
1 1 1   24   13    7 o   19.667   4.3086   3.6634   1.9753   6.7519   3.1148   1.5857   2.5547   24.469   6.3216   14.865   5.8560 9.603868 8.617159 
1 1 1   24   13    8 o   13.912   3.6477   0.6035   1.7179   3.5296   2.2181  -3.7818   2.7155   18.069   5.5802   9.7549   4.6993 8.313655 7.295332 
1 1 1   24   13    9 o   17.315   4.5339   2.7742   2.0955   2.3537   2.9582   3.1978   2.9688   16.637   6.3606   17.992   6.4627 -1.355026 9.067735 
1 1 1   24   13   10 f   40.152   3.2505   16.756   2.5981   14.831   3.5061   19.100   3.8691   37.589   4.6637   42.714   4.5291 -5.124996 6.500988 
1 1 1   24   13   11 o   14.539   4.4927  -0.0548   2.3160  -0.2996   2.8041   0.4708   4.1082   12.906   5.6645   16.171   6.9750 -3.265442 8.985382 
1 1 1   24   13   12 o   30.746   4.8168   10.493   2.6978   9.9759   3.2224   11.703   4.9330   30.101   5.5618   31.392   7.8659 -1.290894 9.633626 
1 1 1   24   13   13 o   18.085   4.3371   2.7374   2.0894   0.0543   2.8219   5.9939   3.1088   13.276   5.7540   22.895   6.4909 -9.619020 8.674113 
1 1 1   24   13   14 o   16.000   4.3493   1.5080   2.0895  -0.5346   2.7993   4.0780   3.1400   12.565   5.5734   19.435   6.6785 -6.869814 8.698566 
1 1 1   24   13   15 o   21.463   4.8890   5.1237   2.4137   3.9516   3.3013   6.4697   3.5378   19.325   6.8276   23.601   6.9995 -4.275551 9.777983 
1 1 1   24   13   16 o   35.985   3.5088   13.782   2.5039   16.232   3.6352   11.571   3.4537   39.162   4.6412   32.807   5.2636 6.354832 7.017599 
1 1 1   24   13   17 o   20.696   4.3874   3.5246   2.1783   9.0547   3.6565   0.4823   2.7121   27.904   6.6392   13.487   5.7374 14.41768 8.774767 
1 1 1   24   13   18 o   38.039   3.2794   15.526   2.4691   17.568   3.4464   13.373   3.5392   40.828   4.2207   35.249   5.0202 5.579102 6.558706 
1 1 1   24   13   19 o   12.342   3.9092  -1.6454   2.1483   1.0413   2.9569  -4.6489   3.1264   14.557   6.0812   10.126   4.9138 4.430515 7.818322 
1 1 1   24   13   20 o   22.917   5.1193   5.9005   2.6510   8.7728   4.1967   3.9933   3.4197   26.665   7.5357   19.170   6.9312 7.495455 10.23856 
1 1 1   24   13   21 o   11.251   3.5783  -1.6914   1.8622  -5.1519   2.8684   0.8301   2.4484   9.2258   4.5318   13.275   5.5389 -4.049517 7.156603 
1 1 1   24   13   22 o   25.274   4.7935   7.4757   2.4425   9.0661   3.8601   6.4138   3.1543   27.329   7.0249   23.220   6.5238 4.108551 9.586946 
1 1 1   24   13   23 o   34.941   4.8206   18.538   3.1528   23.968   3.7648   5.7855   5.7690   47.600   3.9545   22.282   8.7929 25.31864 9.641276 
1 1 1   24   13   24 o   16.053   4.8396   0.5878   2.4919  -0.7656   2.9303   4.1239   4.7364   12.335   5.5744   19.772   7.9128 -7.437125 9.679132 
1 1 1   24   13   25 o   14.524   4.1841   1.1328   1.9938   3.0984   2.9506  -0.5191   2.7049   17.033   6.3958   12.014   5.3963 5.019514 8.368207 
1 1 1   24   13   26 o   23.198   4.6276   6.6766   2.2596   7.5151   3.1199   5.7514   3.2771   24.874   6.2693   21.523   6.8084 3.351086 9.255233 
1 1 1   24   13   27 o   19.217   4.7840   4.5031   2.4250   2.0793   4.0072   5.9037   3.0461   16.633   7.0203   21.800   6.5010 -5.166677 9.568007 
1 1 1   24   13   28 o   26.489   4.8721   9.4953   2.6465   7.3959   4.2926   10.783   3.3613   23.061   7.8109   29.917   5.8256 -6.856050 9.744128 
1 1 1   24   13   29 o   34.580   4.2241   13.983   2.7995   16.112   4.5218   12.660   3.5649   36.037   6.5124   33.122   5.3814 2.914936 8.448153 
1 1 1   24   13   30 o   24.877   4.9977   8.0944   2.5755   9.6387   4.0203   7.0196   3.3541   26.656   7.3206   23.098   6.8057 3.557991 9.995413 
1 1 1   24   14    0 o   9.8435   4.4707   0.4467   2.7376   0.4467   2.7376   0.4467   2.7376   9.8435   6.3226   9.8435   6.3226 -0.000000 0.000000 
1 1 1   24   14    1 o   52.070   3.1195   28.217   3.2444   27.510   4.4563   29.015   4.7328   51.414   4.3338   52.726   4.4881 -1.312149 6.238940 
1 1 1   24   14    2 o   36.095   4.8459   13.940   3.0219   15.989   5.9893   13.240   3.5001   36.732   8.3410   35.459   4.9355 1.273186 9.691833 
1 1 1   24   14    3 o   27.495   4.8301   9.5442   2.7394   4.6204   5.0497   11.598   3.2610   21.803   8.3175   33.188   4.9130 -11.38482 9.660178 
1 1 1   24   14    4 o   41.124   4.8295   14.198   3.2809   29.216   7.7080   10.875   3.6257   50.916   7.5694   31.332   5.9999 19.58348 9.658904 
1 1 1   24   14    5 o   16.319   4.4521   2.1488   2.1015   0.4426   3.5217   3.0923   2.6189   15.157   6.4956   17.481   6.0903 -2.324043 8.904210 
1 1 1   24   14    6 f   58.942   2.9930   36.008   3.4294   36.773   5.5590   35.538   4.3574   59.180   4.6967   58.705   3.7113 0.4753494 5.986024 
1 1 1   24   14    7 f   32.485   4.6676   13.331   2.7967   16.302   3.4417   7.5556   4.7984   39.531   4.3533   25.439   8.2581 14.09165 9.335245 
1 1 1   24   14    8 o   17.786   4.5985   3.0130   2.1689   1.9636   3.2474   3.8582   2.9142   16.500   6.5699   19.073   6.4358 -2.572870 9.196921 
1 1 1   24   14    9 o   41.443   3.3251   17.992   2.7446   18.629   4.0978   17.473   3.6960   42.032   4.8747   40.854   4.5234 1.177555 6.650101 
1 1 1   24   14   10 o   23.865   5.0742   6.4939   2.4980   6.5785   2.9788   6.2933   4.5857   24.150   6.1495   23.581   8.0731 0.5688744 10.14849 
1 1 1   24   14   11 o   42.128   3.9898   18.730   3.1192   18.043   3.7466   20.282   5.6306   41.446   4.5199   42.811   6.5762 -1.365181 7.979687 
1 1 1   24   14   12 o   21.380   4.4609   5.1796   2.0427   5.6052   2.8811   4.7494   2.8967   22.199   6.2342   20.561   6.3823 1.638407 8.921815 
1 1 1   24   14   13 o   22.522   4.4029   5.4498   2.0590   3.8750   2.6447   7.8736   3.2809   18.823   6.1310   26.221   6.3209 -7.398069 8.805846 
1 1 1   24   14   14 o   44.135   3.1456   20.508   2.7344   20.531   3.5770   20.477   4.2412   44.361   4.0317   43.909   4.8296 0.4519806 6.291234 
1 1 1   24   14   15 o   31.138   4.0074   10.652   2.3810   6.0698   3.1998   16.336   3.5641   22.941   6.6117   39.336   4.5303 -16.39471 8.014852 
1 1 1   24   14   16 o   15.205   4.6054   0.4259   2.5865  -1.8796   4.0877   1.9653   3.3403   13.977   6.4082   16.432   6.6163 -2.454568 9.210869 
1 1 1   24   14   17 o   16.362   4.5898   2.1221   2.1640   2.2551   3.6648   2.0509   2.6814   17.158   6.9213   15.566   6.0300 1.591920 9.179651 
1 1 1   24   14   18 o   29.724   4.4051   10.569   2.5282   12.437   3.2801   7.8346   3.9684   34.033   4.8190   25.415   7.3754 8.617336 8.810197 
1 1 1   24   14   19 o   21.918   4.9103   5.5907   2.3584   5.2951   2.9762   6.0894   3.8665   21.294   6.4413   22.542   7.4132 -1.247826 9.820668 
1 1 1   24   14   20 o   34.134   5.2420   13.948   3.1527   14.369   6.2010   13.801   3.6613   32.727   9.1316   35.542   5.1507 -2.814465 10.48409 
1 1 1   24   14   21 o   20.146   4.6796   4.8828   2.5556  -1.1371   4.9014   7.1303   2.9949   15.599   7.1036   24.692   6.0936 -9.093303 9.359135 
1 1 1   24   14   22 o   35.999   4.0445   14.728   2.8008   13.721   4.2089   15.528   3.7522   34.250   6.3823   37.749   4.9699 -3.499466 8.089094 
1 1 1   24   14   23 o   20.890   5.1221   5.4060   2.7313   6.6836   3.2726   2.4731   4.9584   23.433   6.6650   18.347   7.7795 5.086115 10.24413 
1 1 1   24   14   24 o   35.680   4.3192   13.984   2.9255   19.325   4.9512   11.120   3.6261   40.791   6.0689   30.568   6.1474 10.22363 8.638432 
1 1 1   24   14   25 o   11.966   4.0272  -2.6142   2.1996  -3.0698   2.5374  -1.2367   4.4121   9.5116   4.5724   14.421   6.6308 -4.909169 8.054453 
1 1 1   24   14   26 f   28.388   4.0081   9.2319   2.2279   6.9647   3.0022   12.011   3.3239   23.955   6.2145   32.822   5.0635 -8.867067 8.016168 
1 1 1   24   14   27 o   27.976   4.9595   10.168   2.7720   9.9529   3.9311   10.380   3.9093   27.602   7.0856   28.349   6.9412 -0.7470341 9.918919 
1 1 1   24   14   28 o   16.970   4.6125   3.1486   2.2606   1.8836   3.4853   4.0672   2.9701   15.636   6.5707   18.304   6.4751 -2.668639 9.224993 
1 1 1   24   14   29 o   24.056   4.7523   7.6388   2.4328   6.0034   3.6620   8.9308   3.2549   21.282   7.2145   26.829   6.1879 -5.547312 9.504628 
1 1 1   24   15    0 o   13.927   5.6124   2.8841   3.4072   2.8841   3.4072   2.8841   3.4072   13.927   7.9372   13.927   7.9372 -0.000000 0.000000 
1 1 1   24   15    1 o   24.393   4.3971   6.9850   2.1915   8.3837   2.8233   4.8645   3.4762   27.705   5.2849   21.082   7.0290 6.622942 8.794119 
1 1 1   24   15    2 o   25.004   4.5805   7.0141   2.2957   6.3935   3.0444   7.8322   3.4953   23.799   6.2972   26.210   6.6536 -2.411621 9.161073 
1 1 1   24   15    3 o   43.731   3.5924   20.855   3.0153   17.368   4.7091   23.279   3.9255   40.131   5.8671   47.330   4.1470 -7.199028 7.184710 
1 1 1   24   15    4 o   46.415   6.4187   30.101   4.3402   19.193   10.302   32.455   4.7856   37.018   12.100   55.811   4.2874 -18.79259 12.83739 
1 1 1   24   15    5 o   46.662   5.5632   22.748   3.4132   28.540   9.5729   21.905   3.6533   47.343   10.393   45.981   3.9726 1.361897 11.12644 
1 1 1   24   15    6 o   40.635   3.3437   16.838   2.6446   19.626   4.3806   15.239   3.3174   43.046   5.0882   38.223   4.3395 4.822987 6.687390 
1 1 1   24   15    7 o   34.981   4.9145   13.874   3.3073   13.175   4.4803   14.712   4.9024   34.071   6.8158   35.891   7.0818 -1.819870 9.828900 
1 1 1   24   15    8 o   55.821   3.8449   32.219   4.1583   37.832   6.9799   29.132   5.1774   59.143   5.9009   52.499   4.9309 6.643265 7.689894 
1 1 1   24   15    9 f   18.020   4.3747   3.2974   1.9787   1.8390   2.8813   4.5991   2.7222   15.718   6.2106   20.322   6.1629 -4.604007 8.749453 
1 1 1   24   15   10 o   20.163   5.0808   4.0519   2.4983   3.2532   3.1001   5.5314   4.2193   18.101   6.5940   22.225   7.7316 -4.123697 10.16161 
1 1 1   24   15   11 o   21.771   5.0447   5.4432   2.4671   5.8745   2.9438   4.4253   4.5224   22.681   6.2797   20.862   7.8968 1.819006 10.08931 
1 1 1   24   15   12 o   18.514   4.5987   3.6037   2.1262   4.1820   2.7976   2.8128   3.2715   19.462   6.3044   17.567   6.6967 1.894941 9.197346 
1 1 1   24   15   13 o   21.630   4.5563   5.3531   2.1952   6.8070   2.9957   3.6671   3.2260   24.437   6.1337   18.823   6.7393 5.613546 9.112647 
1 1 1   24   15   14 o   12.229   3.8449  -1.1806   1.9189  -2.6826   2.5175   0.9021   2.9645   9.9391   4.7101   14.518   6.0786 -4.579318 7.689865 
1 1 1   24   15   15 o   18.578   4.6215   3.6377   2.1305   3.3351   2.8867   3.9997   3.1575   17.931   6.3795   19.225   6.6883 -1.293535 9.242932 
1 1 1   24   15   16 f   22.622   5.1236   5.7707   2.6070   7.6692   4.1078   4.4903   3.3735   25.177   7.5577   20.066   6.9199 5.110983 10.24712 
1 1 1   24   15   17 o   52.106   3.8867   29.959   4.0132   33.110   5.5630   26.540   5.7951   55.359   5.0245   48.853   5.9312 6.505821 7.773309 
1 1 1   24   15   18 o   28.802   4.5622   9.7445   2.5427   9.9101   3.3515   9.5199   3.9031   29.437   5.9006   28.167   6.9598 1.270491 9.124478 
1 1 1   24   15   19 o   14.595   4.2399   1.2601   1.9795   1.8952   2.9700   0.7524   2.6553   15.616   6.2591   13.574   5.7211 2.042331 8.479851 
1 1 1   24   15   20 o   31.873   4.7362   11.998   2.9180   12.936   4.2955   11.195   3.9763   33.034   6.7349   30.711   6.6609 2.323349 9.472411 
1 1 1   24   15   21 o   30.709   5.1177   11.908   2.9567   9.9994   5.5111   12.679   3.5037   27.394   8.8459   34.023   5.1490 -6.628874 10.23531 
1 1 1   24   15   22 o   19.171   5.0075   2.1599   2.5175  -0.2975   2.9684   8.4562   4.7515   12.907   5.7304   25.436   8.2137 -12.52832 10.01509 
1 1 1   24   15   23 o   49.025   3.9615   26.308   3.5003   25.062   4.1162   29.560   6.6523   48.220   4.2681   49.830   6.6750 -1.610054 7.922929 
1 1 1   24   15   24 o   19.118   4.9045   4.3894   2.4049   2.8600   4.4647   5.0146   2.8544   17.941   7.4822   20.295   6.3428 -2.353865 9.808903 
1 1 1   24   15   25 o   14.238   4.0917   1.2444   1.9100   2.6411   2.6347  -0.3025   2.7728   16.076   6.0423   12.399   5.5190 3.677096 8.183476 
1 1 1   24   15   26 f   23.604   5.8214   7.0654   3.2726   4.9945   4.0336   11.054   5.5981   19.978   7.4827   27.230   8.9200 -7.252415 11.64289 
1 1 1   24   15   27 o   18.583   4.7618   4.1817   2.2504   4.5069   3.5553   3.9643   2.9068   19.058   7.0474   18.107   6.4057 0.9509640 9.523593 
1 1 1   24   15   28 o   16.599   4.5519   2.8889   2.2348   1.3884   3.4635   3.9592   2.9253   15.072   6.4499   18.126   6.4247 -3.054526 9.103728 
1 1 1   24   15   29 o   22.819   4.3306   6.4359   2.3609   2.0033   3.2910   11.136   3.3887   15.399   6.4230   30.240   5.8103 -14.84174 8.661132 
1 1 1   24   16    0 o   7.5633   3.7322  -2.1126   2.7651  -2.1126   2.7651  -2.1126   2.7651   7.5633   5.2782   7.5633   5.2782 -0.000000 0.000000 
1 1 1   24   16    1 o   49.921   2.8821   25.748   2.8595   29.999   4.1862   22.030   3.9153   53.849   3.8870   45.993   4.2565 7.855858 5.764246 
1 1 1   24   16    2 o   22.256   4.3000   5.3463   1.9829   7.2552   3.0598   3.9642   2.6037   25.411   6.0909   19.101   6.0714 6.309340 8.600008 
1 1 1   24   16    3 o   23.895   4.5450   6.4036   2.1967   6.9281   3.4049   6.0296   2.8751   24.634   6.7246   23.156   6.1162 1.477871 9.089979 
1 1 1   24   16    4 o   37.109   4.3878   15.837   2.9437   13.028   4.9144   17.408   3.6763   33.441   7.5293   40.777   4.5077 -7.335876 8.775534 
1 1 1   24   16    5 o   44.251   3.6307   20.377   3.1012   22.397   5.1948   19.258   3.8656   45.627   5.6927   42.876   4.5079 2.750946 7.261424 
1 1 1   24   16    6 o   25.554   4.4421   7.2755   2.2878   9.6831   3.4003   5.2839   3.0926   29.449   5.9814   21.659   6.5689 7.789818 8.884106 
1 1 1   24   16    7 o   29.235   5.2027   10.027   3.0457   10.755   4.3440   9.3239   4.2713   30.346   7.2469   28.123   7.4670 2.222193 10.40548 
1 1 1   24   16    8 o   15.965   4.7590   1.0498   2.4424   1.6218   4.3386   0.7844   2.9551   17.530   7.3472   14.399   6.0507 3.130840 9.517968 
1 1 1   24   16    9 o   20.875   5.1854   3.3713   3.0126  -0.6213   3.9772   8.7450   4.6142   14.828   6.6048   26.921   7.9956 -12.09314 10.37078 
1 1 1   24   16   10 o   23.800   5.3555   6.4192   2.7857   5.6607   3.4974   7.7356   4.6075   22.205   7.0345   25.395   8.0771 -3.189945 10.71092 
1 1 1   24   16   11 o   39.117   3.5116   16.073   2.7212   18.022   4.2171   14.683   3.5619   41.035   5.1385   37.200   4.7875 3.834572 7.023169 
1 1 1   24   16   12 o   34.357   4.2293   13.321   2.7845   11.083   4.0955   15.246   3.7973   30.934   6.8039   37.780   5.0255 -6.846111 8.458641 
1 1 1   24   16   13 o   19.781   4.7107   4.0354   2.4049   1.3068   3.4773   6.5370   3.3295   15.855   6.6072   23.706   6.7162 -7.850985 9.421400 
1 1 1   24   16   14 o   40.101   3.2543   16.971   2.5987   14.971   3.5378   19.314   3.8297   37.491   4.7182   42.710   4.4833 -5.219055 6.508566 
1 1 1   24   16   15 o   21.640   4.5059   5.6086   2.3115   7.8750   2.9629   2.0845   3.6947   26.313   5.7868   16.966   6.9084 9.346943 9.011840 
1 1 1   24   16   16 o   28.379   5.5419   9.9184   3.2503   11.213   4.7903   8.8141   4.4247   30.066   7.8733   26.692   7.8015 3.374054 11.08387 
1 1 1   24   16   17 o   19.421   5.2872   3.3872   3.0702   0.6443   4.3504   6.1087   4.3334   16.273   7.0994   22.570   7.8370 -6.297020 10.57449 
1 1 1   24   16   18 o   41.389   3.2389   18.376   2.6775   18.513   3.8926   18.254   3.6887   41.465   4.6939   41.314   4.4642 0.1507187 6.477773 
1 1 1   24   16   19 o   44.496   3.3024   21.558   2.8946   18.182   4.1898   24.641   4.0037   40.791   5.1357   48.200   4.1532 -7.409428 6.604894 
1 1 1   24   16   20 o   34.480   3.8809   13.172   2.6742   13.787   3.7988   12.568   3.7651   35.346   5.3737   33.613   5.6006 1.733372 7.761712 
1 1 1   24   16   21 o   16.058   4.6350   1.8992   2.2718   2.4398   3.8296   1.6056   2.8220   17.225   7.0268   14.892   6.0464 2.332575 9.270091 
1 1 1   24   16   22 o   18.189   5.0968   3.3538   2.5020   3.7134   2.7985   1.9209   5.5858   18.061   6.2953   18.316   8.0172 -0.2552948 10.19351 
1 1 1   24   16   23 o   22.734   4.5423   6.5161   2.2580   4.3674   3.3847   8.2395   3.0312   19.184   6.8995   26.285   5.9099 -7.101080 9.084623 
1 1 1   24   16   24 o   42.046   3.7784   19.548   3.1088   21.703   5.0230   18.210   3.9579   43.495   5.7743   40.596   4.8747 2.898453 7.556786 
1 1 1   24   16   25 o   13.021   3.9354   0.2757   1.8845  -1.2319   2.6013   1.9407   2.7337   11.061   5.0883   14.981   6.0048 -3.920277 7.870735 
1 1 1   24   16   26 f   19.349   5.4082   4.4863   3.1562   2.9608   4.5148   5.9443   4.4139   17.673   7.4550   21.025   7.8368 -3.352175 10.81630 
1 1 1   24   16   27 o   23.858   5.3778   7.4607   3.0320   4.5413   4.0643   11.124   4.5528   19.239   7.4299   28.477   7.7769 -9.238411 10.75559 
1 1 1   24   16   28 o   17.098   4.8123   3.0838   2.4547   3.9895   3.7434   2.4007   3.2512   18.278   7.1157   15.918   6.4808 2.360872 9.624696 
1 1 1   24   17    0 o   32.540   3.6775   11.510   3.1732   11.510   3.1732   11.510   3.1732   32.540   5.2008   32.540   5.2008 -0.000000 0.000000 
1 1 1   24   17    1 o   12.135   3.8153  -0.5402   1.7626  -0.3018   3.0325  -0.6618   2.1660   13.371   5.8794   10.900   4.8641 2.470834 7.630655 
1 1 1   24   17    2 o   19.733   4.6921   4.1137   2.1333   4.7218   3.5091   3.7571   2.6869   20.774   7.0622   18.691   6.1797 2.082628 9.384204 
1 1 1   24   17    3 o   43.254   3.0350   19.333   2.6040   21.407   4.0070   17.817   3.4260   45.174   4.4351   41.335   4.1443 3.838852 6.070023 
1 1 1   24   17    4 o   24.661   5.0228   5.9977   2.2876   9.7404   4.8330   4.9170   2.5970   28.398   8.1067   20.923   5.9327 7.474621 10.04567 
1 1 1   24   17    5 o   25.128   5.1195   7.2102   2.5142   7.5988   4.8963   7.0710   2.9299   25.237   8.3421   25.019   5.9370 0.2184181 10.23902 
1 1 1   24   17    6 o   24.064   4.5715   6.8360   2.3902   3.8243   3.5786   9.2616   3.2117   19.351   7.0811   28.778   5.7836 -9.426655 9.142900 
1 1 1   24   17    7 o   17.090   4.3222   0.5692   2.5548   6.3683   3.4168  -6.7849   3.8477   23.447   6.8564   10.733   5.2647 12.71335 8.644492 
1 1 1   24   17    8 o   26.980   3.9859   8.4974   2.2114   13.186   3.0793   3.5042   3.1777   35.431   4.3455   18.529   6.6831 16.90242 7.971704 
1 1 1   24   17    9 o   79.466   3.5678   65.896   5.0140   64.148   5.8389   70.805   9.7842   78.663   3.7114   80.270   6.0945 -1.607239 7.135662 
1 1 1   24   17   10 o   49.259   3.8506   23.580   3.3782   20.751   3.8812   32.424   6.8615   44.427   4.3681   54.091   6.3426 -9.664017 7.701245 
1 1 1   24   17   11 o   20.810   4.8576   4.8128   2.5362   6.9079   3.3447   1.9783   3.8904   24.385   6.6685   17.234   7.0651 7.150528 9.715117 
1 1 1   24   17   12 o   37.616   4.0998   15.752   2.9888   17.078   4.1214   14.281   4.3406   39.823   5.1746   35.409   6.3605 4.414570 8.199530 
1 1 1   24   17   13 o   16.167   4.6336   1.5814   2.4113   3.1886   3.3687  -0.1071   3.4529   18.086   6.8244   14.249   6.2697 3.836413 9.267212 
1 1 1   24   17   14 o   35.467   5.2489   15.839   3.4542   17.637   4.2385   12.283   5.9608   40.289   5.2601   30.645   9.0850 9.644062 10.49786 
1 1 1   24   17   15 o   40.686   4.0775   18.132   3.2862   16.884   4.3081   19.869   5.0819   39.214   5.4931   42.157   6.0273 -2.943439 8.154931 
1 1 1   24   17   16 f   29.477   6.3673   10.897   3.8717   13.732   6.9565   9.6250   4.6602   31.324   9.9208   27.629   7.9843 3.695017 12.73466 
1 1 1   24   17   17 o   19.312   6.8816   0.0000   0.0000  ?   ?    4.1502   3.3602  ?   ?    19.312   6.8816      ?      ? 
1 1 1   24   17   18 o   33.874   5.4106   14.691   3.4474   12.262   6.1721   15.792   4.1561   29.966   9.3192   37.781   5.5001 -7.815605 10.82124 
1 1 1   24   17   19 o   15.468   4.5328   1.4952   2.2373   1.6894   3.6608   1.3794   2.8265   16.266   6.7790   14.669   6.0192 1.597836 9.065602 
1 1 1   24   17   20 o   14.813   4.3486   1.0518   2.1632   2.5996   3.1825  -0.2773   2.9491   16.729   6.5510   12.898   5.7207 3.830924 8.697263 
1 1 1   24   17   21 o   22.846   5.7779   6.3637   3.1981   5.3619   3.9064   8.4001   5.5693   20.942   7.4241   24.750   8.8555 -3.807487 11.55581 
1 1 1   24   17   22 o   23.487   5.1460   5.3595   2.9206   1.2743   3.5999   13.227   4.9956   15.380   6.5785   31.594   7.9152 -16.21387 10.29206 
1 1 1   24   17   23 o   16.833   5.2382  -0.8105   2.4157   7.3805   6.4725  -2.1361   2.6039   23.309   9.2772   10.358   4.8671 12.95194 10.47638 
1 1 1   24   17   24 f   23.367   4.2944   6.4629   2.0092   5.4844   2.6148   7.8734   3.1394   21.326   5.9230   25.407   6.2198 -4.081450 8.588810 
1 1 1   24   17   25 o   12.400   3.8256   0.3086   1.6530   0.0615   1.9781   0.8804   3.0092   10.925   4.7767   13.875   5.9769 -2.949539 7.651109 
1 1 1   24   17   26 o   16.439   4.6772   2.3612   2.2663   4.1158   3.8618   1.4394   2.7989   18.623   7.2320   14.254   5.9331 4.368971 9.354317 
1 1 1   24   17   27 o   16.305   4.9271   1.9790   2.8814   2.8467   3.8377   0.8578   4.3623   17.013   7.0029   15.597   6.9330 1.415887 9.854273 
1 1 1   24   17   28 o   15.378   4.5383   1.6861   2.5152  -1.4395   3.9710   3.7802   3.2503   13.144   6.1383   17.611   6.6863 -4.466714 9.076646 
1 1 1   24   18    0 o   8.2816   3.9426  -0.6978   2.5536  -0.6978   2.5536  -0.6978   2.5536   8.2816   5.5756   8.2816   5.5756 -0.000000 0.000000 
1 1 1   24   18    1 o   13.096   3.8697   0.6259   1.6823   0.9888   2.5502   0.3464   2.2383   13.876   5.7096   12.316   5.2247 1.560435 7.739338 
1 1 1   24   18    2 o   11.562   3.5982  -1.8165   1.7555   1.4929   2.6459  -4.4187   2.3462   14.770   5.9129   8.3543   4.1021 6.416066 7.196472 
1 1 1   24   18    3 o   55.385   3.2092   31.539   3.4027   35.262   5.8309   29.616   4.1901   57.438   5.0758   53.332   3.9284 4.106236 6.418419 
1 1 1   24   18    4 o   54.402   2.9003   30.856   3.1494   31.990   4.6312   29.882   4.2954   55.279   4.1890   53.525   4.0125 1.753494 5.800653 
1 1 1   24   18    5 o   54.863   3.3731   29.757   3.3586   37.343   6.5134   27.009   3.9199   58.750   5.5434   50.976   3.8448 7.774326 6.746232 
1 1 1   24   18    6 f   33.596   4.5746   13.955   2.8749   17.940   3.7250   8.0857   4.5210   41.251   4.5150   25.941   7.9575 15.31027 9.149159 
1 1 1   24   18    7 o   47.538   3.1114   23.587   2.9399   25.379   4.4654   22.216   3.9058   49.037   4.5532   46.039   4.2418 2.997318 6.222884 
1 1 1   24   18    8 o   18.798   4.6016   2.9568   2.6005   6.7408   3.3682  -2.6280   4.0919   24.098   6.7320   13.497   6.2752 10.60086 9.203166 
1 1 1   24   18    9 o   33.049   4.9496   14.038   3.1139   17.138   3.8613   8.2731   5.2661   40.128   4.8112   25.969   8.6514 14.15906 9.899184 
1 1 1   24   18   10 o   28.208   4.2220   8.6048   2.3688   12.884   3.6593   5.5179   3.1079   34.531   5.2986   21.884   6.5748 12.64719 8.444070 
1 1 1   24   18   11 o   28.851   4.3024   9.6072   2.4256   10.906   3.2301   7.9275   3.6730   31.828   5.0744   25.874   6.9493 5.953707 8.604766 
1 1 1   24   18   12 o   33.622   4.0768   12.743   2.6078   13.396   3.4076   11.820   4.0516   35.354   4.8192   31.891   6.5769 3.462914 8.153552 
1 1 1   24   18   13 o   33.653   4.8299   13.022   2.7986   12.847   3.2381   13.539   5.5635   34.653   4.6722   32.652   8.4547 2.001099 9.659758 
1 1 1   24   18   14 o   23.799   5.5898   6.0281   2.6336   5.2970   2.9377   9.0215   5.9443   21.319   6.3896   26.279   9.1736 -4.959095 11.17955 
1 1 1   24   18   15 o   17.463   5.1847   1.1300   2.3545   0.2854   2.5787   5.3626   5.7728   12.846   5.5332   22.080   8.7697 -9.233807 10.36936 
1 1 1   24   18   16 o   20.024   5.4861   3.5102   3.1229   6.9274   5.1229   1.4893   3.9396   23.599   8.4882   16.449   6.9525 7.150345 10.97211 
1 1 1   24   18   17 o   30.661   5.6003   11.261   3.3179   14.198   5.7380   9.7850   4.0666   33.009   8.6046   28.313   7.1705 4.696474 11.20066 
1 1 1   24   18   18 o   14.530   4.4580   0.3503   2.4280  -0.6487   3.4513   1.3291   3.4164   13.559   6.0928   15.501   6.5093 -1.941983 8.915919 
1 1 1   24   18   19 o   20.278   4.8424   4.5265   2.5749   7.5125   3.5983   1.3928   3.6862   24.693   6.9777   15.863   6.7161 8.829795 9.684711 
1 1 1   24   18   20 o   24.090   5.0409   4.2073   2.8469  -0.0503   3.3435   15.432   5.4287   13.765   6.1001   34.414   8.0270 -20.64945 10.08184 
1 1 1   24   18   21 o   23.729   5.8155   7.2605   3.2287   6.2875   3.9549   9.2047   5.5906   22.103   7.4974   25.355   8.8922 -3.252741 11.63105 
1 1 1   24   18   22 o   25.891   4.8419   8.3494   2.5325   8.7367   3.8147   8.0443   3.3863   26.246   7.0969   25.536   6.5886 0.7104473 9.683795 
1 1 1   24   18   23 o   24.933   5.0698   8.3879   2.7667   5.8169   4.5902   9.8549   3.4673   21.345   7.9848   28.521   6.2494 -7.176586 10.13961 
1 1 1   24   18   24 o   35.640   3.8673   14.223   2.5023   7.7536   3.2446   23.718   3.9308   24.744   6.4798   46.536   4.2234 -21.79194 7.734642 
1 1 1   24   18   25 f   16.601   5.1233   1.9540   2.6239   1.3487   6.5986   2.0677   2.8597   18.038   8.2218   15.164   6.1152 2.874475 10.24663 
1 1 1   24   18   26 o   28.850   5.9724   11.088   3.2397   14.590   6.9920   10.130   3.6558   29.415   9.9688   28.285   6.5803 1.129894 11.94474 
1 1 1   24   18   27 f   19.226   5.5877   2.7477   2.7022   10.231   6.5595   1.2182   2.9655   24.417   9.4370   14.035   5.9859 10.38232 11.17535 
1 1 1   24   19    0 o   9.9522   4.4611   0.6878   2.6434   0.6878   2.6434   0.6878   2.6434   9.9522   6.3090   9.9522   6.3090 -0.000000 0.000000 
1 1 1   24   19    1 o   41.316   3.1557   18.146   2.5185   24.014   3.6373   12.743   3.4905   48.094   3.7815   34.538   5.0530 13.55589 6.311316 
1 1 1   24   19    2 o   29.405   4.6614   9.4461   2.4775   11.272   4.6466   8.7210   2.9285   30.737   7.5932   28.072   5.4091 2.664515 9.322823 
1 1 1   24   19    3 o   33.204   3.4435   11.660   2.2747   13.438   3.3422   10.127   3.1046   35.620   4.6916   30.788   5.0419 4.831379 6.887048 
1 1 1   24   19    4 o   16.009   4.0177   1.9129   1.9894  -2.7313   3.2796   4.6165   2.5023   11.751   5.5102   20.267   5.8486 -8.515486 8.035466 
1 1 1   24   19    5 o   15.387   4.6527   0.6739   2.3209   1.5036   4.3592   0.3457   2.7418   17.367   7.3256   13.407   5.7381 3.959614 9.305433 
1 1 1   24   19    6 o   29.197   5.2904   5.8675   3.0842   21.478   6.6756   1.6310   3.4776   42.152   8.2115   16.242   6.6726 25.90994 10.58075 
1 1 1   24   19    7 o   16.431   4.1224   2.2970   1.9976  -1.4609   3.2247   4.6369   2.5446   12.600   5.7443   20.262   5.9143 -7.662462 8.244793 
1 1 1   24   19    8 o   31.160   4.7740   10.624   2.8592   7.6614   3.6135   15.584   4.6757   25.484   6.9145   36.835   6.5844 -11.35079 9.548016 
1 1 1   24   19    9 f   17.350   4.4234   1.9257   2.0880   5.8717   3.4610  -0.3322   2.6181   22.392   6.9815   12.309   5.4336 10.08297 8.846748 
1 1 1   24   19   10 o   19.013   4.8370   3.8140   2.3458   4.4568   3.4802   3.2787   3.1757   20.022   7.0164   18.004   6.6600 2.018085 9.673984 
1 1 1   24   19   11 o   23.659   3.8986   6.0365   2.5320  -2.4285   3.8135   12.710   3.3861   12.972   6.0413   34.345   4.9294 -21.37356 7.797201 
1 1 1   24   19   12 o   33.784   4.5194   13.038   2.8172   12.912   3.4561   13.288   4.8635   34.542   5.0028   33.026   7.5280 1.515945 9.038741 
1 1 1   24   19   13 o   23.389   5.0082   6.2493   2.3626   5.7570   2.7880   7.5035   4.4497   22.231   6.0922   24.548   7.9507 -2.317734 10.01645 
1 1 1   24   19   14 o   19.543   4.6166   4.2650   2.0938   3.6849   2.7226   5.1046   3.2756   18.229   6.2207   20.858   6.8232 -2.629299 9.233217 
1 1 1   24   19   15 o   20.903   4.3736   4.6207   2.3303   0.4239   3.3015   8.7872   3.2895   14.359   6.2237   27.447   6.1465 -13.08758 8.747260 
1 1 1   24   19   16 o   17.255   5.1565   1.8308   2.8069   2.1942   5.3442   1.6923   3.2985   18.715   8.0105   15.795   6.4953 2.920278 10.31300 
1 1 1   24   19   17 o   17.055   4.9413   2.3037   2.6544   0.6505   4.7018   3.0770   3.2159   16.604   7.3111   17.506   6.6495 -0.9011078 9.882690 
1 1 1   24   19   18 o   18.411   4.7502   3.5159   2.2014   2.7900   2.7385   4.8417   3.7011   16.548   6.1720   20.274   7.2224 -3.725775 9.500378 
1 1 1   24   19   19 o   25.264   4.7273   7.7530   2.4788   5.5942   3.3622   10.323   3.6688   21.307   6.9122   29.220   6.4506 -7.912962 9.454585 
1 1 1   24   19   20 o   22.182   5.7551   5.1383   2.7400   4.0662   3.0316   9.9216   6.4036   18.599   6.5456   25.766   9.4680 -7.166538 11.51030 
1 1 1   24   19   21 o   10.955   3.5705  -2.2872   1.8117  -4.1475   2.3231   0.6004   2.8943   8.3090   4.0805   13.601   5.8603 -5.292283 7.140969 
1 1 1   24   19   22 o   28.523   4.3821   9.8266   2.4287   10.095   3.5012   9.5774   3.3720   28.874   6.2398   28.172   6.1544 0.7023773 8.764263 
1 1 1   24   19   23 o   23.263   5.4143   6.8586   2.7419   9.4489   4.9596   5.7185   3.2905   25.470   8.3959   21.056   6.8387 4.413681 10.82858 
1 1 1   24   19   24 o   19.333   4.6764   4.3689   2.0017   3.9330   2.3417   5.5516   3.8574   18.078   5.7590   20.588   7.3694 -2.509464 9.352783 
1 1 1   24   19   25 o   22.818   5.2296   7.2062   2.7524   5.7787   4.8641   7.8787   3.3383   20.810   8.1092   24.826   6.6058 -4.015957 10.45922 
1 1 1   24   19   26 o   33.475   4.7709   14.041   2.9564   15.334   5.1805   13.417   3.6003   33.042   7.9286   33.908   5.3089 -0.8662338 9.541841 
1 1 1   24   20    0 o   9.5843   4.2723   0.7008   2.3922   0.7008   2.3922   0.7008   2.3922   9.5843   6.0419   9.5843   6.0419 -0.000000 0.000000 
1 1 1   24   20    1 o   21.118   4.8848   5.1992   2.7231  -0.1358   4.9030   7.5790   3.2746   16.634   7.3772   25.603   6.4047 -8.969606 9.769508 
1 1 1   24   20    2 o   25.084   5.2370   6.9033   2.5992   9.3121   4.8957   5.9579   3.0671   27.461   8.2523   22.708   6.4503 4.753258 10.47409 
1 1 1   24   20    3 o   37.375   3.3723   14.959   2.4918   12.447   3.5096   17.512   3.5383   33.997   5.1617   40.753   4.3411 -6.756687 6.744507 
1 1 1   24   20    4 o   31.804   3.6141   10.978   2.2358   12.508   3.2407   9.5889   3.0886   34.264   4.7290   29.344   5.4666 4.920452 7.228220 
1 1 1   24   20    5 o   24.848   5.1051   7.7180   2.9061   3.8324   4.6985   10.125   3.6983   20.095   7.9336   29.601   6.4271 -9.506660 10.21025 
1 1 1   24   20    6 o   64.858   3.6761   42.681   4.1824   51.766   8.4855   39.766   4.8068   68.058   6.2340   61.659   3.8979 6.399723 7.352282 
1 1 1   24   20    7 o   26.876   5.1120   8.9695   2.8928   10.832   3.7960   6.3896   4.4675   30.595   6.4097   23.156   7.9653 7.438822 10.22404 
1 1 1   24   20    8 f   28.475   4.5643   10.547   2.7078   14.099   3.4166   4.5470   4.4403   36.301   4.7059   20.649   7.8222 15.65239 9.128648 
1 1 1   24   20    9 o   17.555   4.5611   2.7864   2.3198  -0.1766   3.5292   5.0404   3.0782   14.255   6.2985   20.855   6.5987 -6.600670 9.122175 
1 1 1   24   20   10 o   32.975   4.9984   12.121   3.0814   9.9083   3.7797   16.507   5.3211   28.968   6.6593   36.981   7.4559 -8.012800 9.996816 
1 1 1   24   20   11 o   19.867   5.1111   4.3943   2.6646   5.2406   3.3937   3.0337   4.3029   21.137   6.9451   18.597   7.5006 2.539980 10.22215 
1 1 1   24   20   12 o   56.620   3.6411   36.201   3.8856   39.812   4.9388   30.333   6.2948   61.391   4.0224   51.849   6.0704 9.542068 7.282114 
1 1 1   24   20   13 o   17.320   4.6478   2.7134   2.2178   1.6713   2.8840   4.2214   3.4692   15.169   6.1313   19.470   6.9869 -4.300652 9.295697 
1 1 1   24   20   14 o   23.657   4.8690   7.2629   2.6391   9.1509   3.2076   3.3068   4.6431   28.183   5.8827   19.132   7.7603 9.051197 9.738035 
1 1 1   24   20   15 o   15.564   4.4234   1.8815   2.1040   2.1017   2.8517   1.6184   3.1170   15.708   6.1874   15.420   6.3232 0.2877569 8.846806 
1 1 1   24   20   16 o   28.996   5.2281   9.7503   3.0082   14.480   5.0036   7.0727   3.7645   34.109   7.5360   23.882   7.2484 10.22695 10.45615 
1 1 1   24   20   17 o   15.904   4.7853   1.3191   2.4867   2.2152   4.4944   0.9237   2.9852   17.584   7.4289   14.223   6.0338 3.361549 9.570542 
1 1 1   24   20   18 o   22.611   4.7569   6.3289   2.3088   5.9478   3.1856   6.7506   3.3510   21.943   6.6693   23.278   6.7846 -1.334593 9.513728 
1 1 1   24   20   19 o   20.638   4.9775   5.4360   2.5441   6.4587   3.1024   3.3365   4.4451   22.853   6.4859   18.424   7.5522 4.429241 9.955040 
1 1 1   24   20   20 o   27.063   5.6805   9.3407   2.8820   9.0769   3.1933   10.499   6.6914   27.664   5.9426   26.463   9.6829 1.200802 11.36105 
1 1 1   24   20   21 o   18.887   4.5016   4.3912   2.1048   5.4215   2.5924   2.3980   3.6056   21.196   5.9010   16.578   6.7997 4.618610 9.003201 
1 1 1   24   20   22 o   42.481   4.1739   22.602   3.1507   15.817   4.8997   27.385   4.1141   34.843   7.2690   50.119   4.1043 -15.27571 8.347724 
1 1 1   24   20   23 o   12.323   3.8236  -0.4330   1.8352  -1.9122   2.3766   1.7521   2.8885   9.8703   4.6416   14.775   6.0775 -4.904835 7.647246 
1 1 1   24   20   24 f   15.167   4.6350   1.3199   2.5418   0.1861   4.2989   1.9294   3.1518   15.022   6.7723   15.313   6.3299 -0.2905226 9.269947 
1 1 1   24   20   25 o   20.240   5.2351   4.3739   2.6712   9.2988   4.8307   2.2048   3.2060   24.929   8.2860   15.550   6.4006 9.379513 10.47025 
1 1 1   24   21    0 o   15.127   5.5972   3.7203   3.1112   3.7203   3.1112   3.7203   3.1112   15.127   7.9156   15.127   7.9156 -0.000000 0.000000 
1 1 1   24   21    1 o   16.569   4.8665   1.8271   2.2932   1.2208   5.0959   1.9811   2.5679   17.865   7.7376   15.272   5.9042 2.592523 9.732949 
1 1 1   24   21    2 o   30.929   3.7655   10.523   2.2806   10.937   3.2514   10.123   3.1998   31.801   5.1122   30.057   5.5299 1.743372 7.530916 
1 1 1   24   21    3 o   12.723   3.8126   0.4709   1.6793   0.3592   2.2991   0.5985   2.4587   12.391   5.2772   13.055   5.5041 -0.6648569 7.625181 
1 1 1   24   21    4 o   23.642   4.5129   6.4673   2.1950   5.4096   2.9916   7.7006   3.2304   21.578   6.4442   25.706   6.3196 -4.128061 9.025751 
1 1 1   24   21    5 o   26.347   4.5258   8.0478   2.3452   7.5816   3.0935   8.6779   3.5963   25.591   6.1182   27.103   6.6708 -1.512688 9.051580 
1 1 1   24   21    6 o   21.416   5.5068   4.4206   3.4612  -0.4168   5.0184   8.8096   4.7801   16.389   7.3562   26.444   8.1968 -10.05516 11.01363 
1 1 1   24   21    7 o   19.163   5.3021   3.1326   3.2455  -1.2623   5.2380   5.8711   4.1348   16.089   7.3312   22.237   7.6616 -6.147732 10.60412 
1 1 1   24   21    8 o   26.002   4.8972   8.1672   2.6142   7.0229   3.7578   9.2404   3.6392   24.062   7.2297   27.943   6.6077 -3.880331 9.794354 
1 1 1   24   21    9 o   22.500   5.2378   6.0234   2.7084   5.4106   3.5809   6.8424   4.1401   21.400   7.1341   23.601   7.6709 -2.200804 10.47561 
1 1 1   24   21   10 o   18.509   4.9143   3.4234   2.6372   5.2232   3.3410   0.4482   4.2957   21.057   6.8910   15.962   7.0083 5.095544 9.828602 
1 1 1   24   21   11 o   18.994   4.7991   3.9683   2.4114   1.9083   3.8438   5.3052   3.0966   16.780   6.9668   21.207   6.6021 -4.426674 9.598129 
1 1 1   24   21   12 o   18.248   4.8072   3.4433   2.4079   2.0165   3.7239   4.4685   3.1566   16.751   6.8973   19.746   6.6981 -2.994251 9.614401 
1 1 1   24   21   13 o   37.640   4.3626   17.235   2.9417   12.705   4.7884   19.982   3.7283   31.993   7.5883   43.286   4.3065 -11.29314 8.725181 
1 1 1   24   21   14 f   34.920   3.5224   13.313   2.4588   12.915   3.4118   13.742   3.5467   34.391   4.9603   35.449   5.0025 -1.058193 7.044816 
1 1 1   24   21   15 o   58.049   2.8006   35.804   3.2462   36.057   4.4791   35.523   4.7114   58.370   3.8368   57.728   4.0807 0.6424370 5.601171 
1 1 1   24   21   16 o   29.649   4.1660   10.115   2.4183   7.8102   3.2714   12.892   3.5909   25.349   6.4383   33.950   5.2886 -8.601482 8.331903 
1 1 1   24   21   17 o   17.564   4.9951   2.9444   2.7871  -0.2073   5.0445   4.3292   3.3438   15.993   7.2625   19.134   6.8601 -3.141438 9.990242 
1 1 1   24   21   18 o   29.986   4.7526   12.310   2.7779   14.637   3.3753   7.4259   4.8903   36.532   4.6197   23.440   8.3069 13.09147 9.505116 
1 1 1   24   21   19 o   34.229   4.3838   13.102   2.7190   11.900   3.2439   15.943   4.9853   32.770   4.9495   35.687   7.2370 -2.917030 8.767615 
1 1 1   24   21   20 f   30.542   4.1928   11.033   2.5070   9.4256   3.4579   12.815   3.6401   27.647   6.3789   33.437   5.4431 -5.790012 8.385572 
1 1 1   24   21   21 o   31.750   3.9664   11.159   2.3978   8.5063   3.0005   15.847   3.9884   26.482   5.8231   37.018   5.3872 -10.53591 7.932838 
1 1 1   24   21   22 o   25.865   4.5634   8.4384   2.3727   7.0712   3.3125   9.8791   3.4002   23.416   6.7200   28.313   6.1758 -4.897308 9.126842 
1 1 1   24   21   23 o   28.198   4.6224   8.4683   2.7338   17.620   4.7687   3.9883   3.3365   38.145   6.2508   18.250   6.8115 19.89414 9.244896 
1 1 1   24   21   24 o   11.995   4.0164  -2.1122   2.4152  -2.6287   4.2709  -1.8694   2.9284   12.923   6.1291   11.067   5.1923 1.856270 8.032859 
1 1 1   24   22    0 o   9.5472   4.6544  -1.8114   3.9403  -1.8114   3.9403  -1.8114   3.9403   9.5472   6.5823   9.5472   6.5823 -0.000000 0.000000 
1 1 1   24   22    1 o   15.977   4.2814   2.3382   1.9054   1.6291   2.7574   2.9864   2.6361   14.974   6.0187   16.980   6.0908 -2.006070 8.562843 
1 1 1   24   22    2 o   43.658   3.1756   20.445   2.7191   15.863   3.7899   25.305   3.9035   38.294   4.9485   49.023   3.9813 -10.72940 6.351236 
1 1 1   24   22    3 o   14.494   4.1376   1.4551   1.8525   1.3421   2.6615   1.5614   2.5801   14.401   5.8635   14.588   5.8392 -0.1871357 8.275124 
1 1 1   24   22    4 o   22.104   4.7122   6.0220   2.4313   7.8567   3.0657   2.9122   3.9914   26.051   6.0033   18.157   7.2649 7.893967 9.424356 
1 1 1   24   22    5 o   22.926   5.0320   6.2628   2.5068   5.9865   3.2225   6.6863   3.9894   22.453   6.6846   23.398   7.5233 -0.9442520 10.06404 
1 1 1   24   22    6 o   38.259   6.7560   21.317   5.1605   23.341   6.0725   16.054   9.7909   44.878   6.7656   31.641   11.696 13.23659 13.51197 
1 1 1   24   22    7 o   22.688   5.1000   6.5074   2.8737   2.2606   4.9542   8.6608   3.5278   18.400   7.7879   26.975   6.5870 -8.574507 10.20002 
1 1 1   24   22    8 o   51.318   3.7494   29.631   3.6854   32.250   4.7515   25.675   5.8389   55.015   4.3184   47.622   6.1304 7.392708 7.498739 
1 1 1   24   22    9 o   28.627   4.9942   10.249   2.8669   8.0555   4.4534   11.802   3.7464   25.273   7.9274   31.981   6.0767 -6.707806 9.988491 
1 1 1   24   22   10 o   24.320   4.5885   7.4275   2.4967   3.4046   3.8822   10.265   3.2604   18.591   7.2446   30.049   5.6333 -11.45790 9.176998 
1 1 1   24   22   11 o   15.599   4.6418   1.2043   2.3994   2.1965   3.8953   0.5977   3.0459   17.126   7.0534   14.072   6.0361 3.054570 9.283569 
1 1 1   24   22   12 o   14.757   4.4055   1.0919   2.2113   0.3618   3.5779   1.5432   2.8128   14.694   6.4242   14.821   6.0301 -0.1266727 8.810972 
1 1 1   24   22   13 o   19.519   4.9166   4.3697   2.4465   3.5027   3.5099   5.1890   3.4119   18.249   6.9424   20.788   6.9637 -2.538881 9.833136 
1 1 1   24   22   14 o   21.755   4.7895   5.7484   2.3406   4.5404   3.2472   7.0548   3.3767   19.601   6.7862   23.909   6.7605 -4.307299 9.579028 
1 1 1   24   22   15 o   49.220   2.9278   26.036   2.8767   23.949   3.9945   28.286   4.1463   47.087   4.2416   51.353   4.0370 -4.265953 5.855628 
1 1 1   24   22   16 o   19.663   4.9650   4.2296   2.2549   3.5450   2.6354   6.1002   4.3564   17.577   6.1109   21.749   7.8270 -4.171421 9.930005 
1 1 1   24   22   17 o   26.984   5.4822   8.6259   3.0313   13.663   5.2797   6.1488   3.7023   31.921   8.2218   22.048   7.2540 9.872936 10.96444 
1 1 1   24   22   18 o   41.932   4.1873   20.864   3.1522   21.813   3.8877   19.043   5.3855   44.820   4.3370   39.044   7.1642 5.775776 8.374670 
1 1 1   24   22   19 o   17.350   4.5596   3.4171   2.0856   3.4034   2.6610   3.4389   3.3580   17.156   6.1228   17.544   6.7581 -0.3881512 9.119247 
1 1 1   24   22   20 o   34.200   3.7578   13.316   2.4713   10.520   3.2865   16.955   3.7489   29.598   5.7574   38.802   4.8308 -9.204170 7.515644 
1 1 1   24   22   21 o   27.707   4.4040   9.0646   2.3379   7.3618   2.9558   11.910   3.8207   24.416   6.0712   30.998   6.3812 -6.581953 8.807911 
1 1 1   24   22   22 o   31.571   5.7641   15.501   3.6107   11.386   7.9844   16.559   4.0483   25.301   10.212   37.841   5.3491 -12.53982 11.52810 
1 1 1   24   22   23 o   14.109   4.6204  -0.6474   2.5395   1.3815   5.3905  -1.2262   2.8790   16.751   7.5660   11.468   5.3053 5.283895 9.240721 
1 1 1   24   23    0 o   56.019   2.7828   32.681   4.3653   32.681   4.3653   32.681   4.3653   56.019   3.9354   56.019   3.9354 -0.000000 0.000000 
1 1 1   24   23    1 o   21.127   5.1594   5.2041   2.5393   5.3303   3.0189   4.8989   4.6953   21.270   6.4981   20.983   8.0159 0.2866211 10.31889 
1 1 1   24   23    2 o   25.841   4.4629   7.9668   2.2722   8.5054   2.9572   7.1904   3.5504   27.312   5.6063   24.371   6.9454 2.941319 8.925749 
1 1 1   24   23    3 o   17.104   4.6403   2.8120   2.2070   3.1779   2.7665   2.1716   3.6603   17.357   6.2382   16.850   6.8712 0.5069313 9.280540 
1 1 1   24   23    4 o   51.106   3.4292   28.175   3.4617   27.623   4.5410   28.941   5.3488   50.805   4.4691   51.407   5.2024 -0.6020126 6.858443 
1 1 1   24   23    5 f   19.206   5.7808   2.8623   2.9204   3.0911   3.0960   1.0153   8.7963   17.492   6.5548   20.920   9.5239 -3.428108 11.56160 
1 1 1   24   23    6 o   31.192   4.7813   12.721   3.1554   18.519   4.1771   5.0167   4.8155   41.211   5.0680   21.173   8.1092 20.03782 9.562663 
1 1 1   24   23    7 o   18.557   5.2479   3.2268   2.9161   0.2467   5.7610   4.2534   3.3812   17.653   7.9036   19.461   6.9062 -1.807278 10.49589 
1 1 1   24   23    8 o   21.692   5.1618   6.1357   2.9471  -2.9797   7.2818   7.9213   3.2228   17.473   8.1964   25.910   6.2765 -8.436920 10.32352 
1 1 1   24   23    9 o   24.761   4.8914   7.6926   2.5745   5.7961   4.0466   8.9823   3.3369   21.873   7.5754   27.648   6.1900 -5.775120 9.782722 
1 1 1   24   23   10 o   20.922   4.9941   5.2254   2.4706   5.3831   3.7030   5.0988   3.3166   21.158   7.2544   20.687   6.8658 0.4713039 9.988242 
1 1 1   24   23   11 o   35.797   3.7779   14.256   2.7006   14.720   3.9517   13.849   3.6991   36.270   5.4476   35.324   5.2360 0.9457512 7.555872 
1 1 1   24   23   12 o   24.523   4.7972   7.3472   2.4223   8.4121   3.6700   6.5253   3.2244   25.992   6.9308   23.054   6.6346 2.938223 9.594488 
1 1 1   24   23   13 o   17.079   4.5639   3.0312   2.2035   1.5835   3.3789   4.1023   2.9065   15.466   6.4832   18.691   6.4252 -3.224265 9.127723 
1 1 1   24   23   14 o   15.054   4.5293   1.1483   2.3843   0.3594   3.2121   2.1163   3.5582   13.849   6.0706   16.258   6.7236 -2.409536 9.058610 
1 1 1   24   23   15 o   33.960   3.7633   13.068   2.4338   9.7913   3.3349   16.802   3.5598   28.695   6.0049   39.225   4.5377 -10.53015 7.526576 
1 1 1   24   23   16 o   24.493   4.4276   7.0897   2.2431   4.6860   2.9983   10.145   3.3803   19.728   6.5280   29.258   5.9834 -9.529411 8.855282 
1 1 1   24   23   17 f   23.604   5.4347   6.7670   3.3082   12.348   4.9250   2.1784   4.4657   30.091   8.0312   17.116   7.3242 12.97537 10.86936 
1 1 1   24   23   18 o   29.759   4.1869   10.490   2.4414   8.5297   3.2692   12.962   3.6711   26.117   6.3183   33.400   5.4955 -7.283249 8.373838 
1 1 1   24   23   19 o   24.569   4.4301   7.4968   2.1394   7.3305   2.7091   7.7722   3.4873   24.696   5.6111   24.442   6.8571 0.2538166 8.860285 
1 1 1   24   23   20 o   28.799   4.1885   9.6038   2.2886   7.8221   2.8958   12.568   3.7351   25.392   5.8232   32.206   6.0219 -6.814445 8.376983 
1 1 1   24   23   21 o   13.281   4.0943   0.4492   1.9667  -0.0792   2.4503   1.4061   3.2975   11.763   5.2163   14.800   6.3121 -3.036762 8.188571 
1 1 1   24   23   22 f   19.350   5.8912   3.8158   3.6727   8.1685   7.2001   2.2850   4.2700   22.212   9.3942   16.489   7.1114 5.723118 11.78236 
1 1 1   24   24    0 o   43.396   3.8165   20.001   4.7526   20.001   4.7526   20.001   4.7526   43.396   5.3973   43.396   5.3973 -0.000000 0.000000 
1 1 1   24   24    1 o   28.915   4.7753   10.015   2.7187   8.8585   3.7970   11.232   3.8944   27.001   6.9815   30.830   6.5171 -3.829098 9.550553 
1 1 1   24   24    2 f   18.988   6.0523  -0.4136   2.9468  -1.4797   3.1119   8.8425   9.1692   12.184   5.5883   25.792   10.737 -13.60809 12.10461 
1 1 1   24   24    3 o   33.218   3.7738   12.176   2.5062   12.034   3.5778   12.311   3.5119   32.978   5.4245   33.459   5.2481 -0.4807625 7.547687 
1 1 1   24   24    4 o   15.516   5.2287  -0.7540   2.4732  -0.6409   2.5784  -2.0565   8.7511   11.764   5.2767   19.267   9.0284 -7.503409 10.45734 
1 1 1   24   24    5 o   16.746   4.8941   2.0294   2.6730   2.4969   3.5958   1.4519   3.9963   17.093   6.8721   16.399   6.9701 0.6938744 9.788186 
1 1 1   24   24    6 o   66.319   2.9570   45.883   3.8417   52.001   6.2169   42.104   4.8862   69.521   4.4712   63.116   3.8708 6.404541 5.913955 
1 1 1   24   24    7 o   43.741   5.0519   22.674   3.6301   23.593   7.3427   22.377   4.1761   42.008   9.0000   45.473   4.5919 -3.464512 10.10375 
1 1 1   24   24    8 o   24.028   5.4375   7.4239   2.9235   6.8088   4.9530   7.7527   3.6216   23.045   8.3406   25.011   6.9786 -1.966063 10.87498 
1 1 1   24   24    9 o   41.329   3.3356   18.684   2.7530   19.106   3.8247   18.229   3.9658   41.929   4.5609   40.729   4.8686 1.200195 6.671216 
1 1 1   24   24   10 o   45.053   3.3447   22.309   3.0071   21.521   4.3385   23.038   4.1719   44.125   4.9161   45.980   4.5367 -1.855045 6.689465 
1 1 1   24   24   11 o   27.091   4.7775   9.1784   2.5902   8.1747   3.7147   10.128   3.6137   25.349   7.0660   28.833   6.4320 -3.484308 9.555046 
1 1 1   24   24   12 o   26.722   4.6604   8.8300   2.4727   8.9010   3.6328   8.7687   3.3753   26.666   6.7916   26.778   6.3836 -0.1122265 9.320729 
1 1 1   24   24   13 o   36.361   3.8369   14.923   2.7791   15.329   4.1345   14.587   3.7536   36.642   5.6417   36.081   5.2017 0.5605164 7.673764 
1 1 1   24   24   14 o   15.994   4.5186   1.7999   2.3111   4.0509   3.3286  -0.2955   3.2115   18.747   6.8322   13.241   5.9155 5.505457 9.037244 
1 1 1   24   24   15 o   14.957   4.3619   1.6360   2.1167   2.1756   3.0837   1.1553   2.9107   15.722   6.3460   14.192   5.9861 1.530240 8.723869 
1 1 1   24   24   16 o   25.783   5.1058   9.0989   2.7587   9.9319   3.4353   7.5861   4.6295   28.373   6.2236   23.194   8.0958 5.179262 10.21159 
1 1 1   24   24   17 o   16.916   5.0124   2.2429   2.9093   0.4154   3.9685   4.3663   4.2777   14.776   6.5890   19.056   7.5552 -4.280449 10.02477 
1 1 1   24   24   18 o   17.544   4.3528   2.9628   2.0577   0.5527   2.7126   6.2294   3.1581   13.030   5.6444   22.058   6.6278 -9.028122 8.705548 
1 1 1   24   24   19 o   16.767   4.3826   3.0213   1.8434   2.6121   2.2321   3.8990   3.2693   15.437   5.5980   18.096   6.7447 -2.658587 8.765182 
1 1 1   24   24   20 o   26.652   4.2534   8.5983   2.1778   7.6331   2.7938   10.093   3.4768   24.994   5.7113   28.310   6.3045 -3.315342 8.506847 
1 1 1   24   25    0 o   11.670   4.8157   2.0055   2.5906   2.0055   2.5906   2.0055   2.5906   11.670   6.8105   11.670   6.8105 -0.000000 0.000000 
1 1 1   24   25    1 o   26.250   4.3879   8.1517   2.3062   5.8974   3.1611   10.717   3.3721   22.050   6.6321   30.449   5.7472 -8.398937 8.775805 
1 1 1   24   25    2 o   39.333   4.7548   19.352   3.4189   14.306   5.3872   22.755   4.4239   33.079   8.1785   45.588   4.8521 -12.50906 9.509515 
1 1 1   24   25    3 o   28.812   6.4973   12.621   4.1104   13.451   4.3925   6.7772   11.657   33.277   6.8346   24.347   11.052 8.929516 12.99465 
1 1 1   24   25    4 o   19.477   5.0406   4.4125   2.6034   5.2617   3.2800   2.9667   4.2799   20.830   6.8278   18.125   7.4169 2.704865 10.08115 
1 1 1   24   25    5 o   41.031   4.3132   20.324   3.1363   17.000   5.3136   22.101   3.8853   36.776   7.4842   45.286   4.2897 -8.510044 8.626420 
1 1 1   24   25    6 o   11.240   3.7364  -2.6767   2.1805  -4.0963   3.0030  -1.0935   3.1713   10.000   4.8424   12.480   5.6915 -2.479472 7.472704 
1 1 1   24   25    7 o   29.815   4.5633   10.899   2.6836   8.9914   3.9990   12.461   3.6195   26.459   7.3164   33.171   5.4558 -6.712320 9.126666 
1 1 1   24   25    8 o   29.457   5.9143   13.070   3.4172   7.9674   10.186   13.717   3.6274   23.962   10.630   34.952   5.1891 -10.99035 11.82852 
1 1 1   24   25    9 o   29.070   6.2219   10.958   3.1845   14.086   8.7536   10.481   3.4187   28.436   10.921   29.703   5.9648 -1.266733 12.44384 
1 1 1   24   25   10 o   24.504   4.7749   6.8117   2.5547   11.928   4.0928   3.5461   3.2698   31.079   6.7727   17.928   6.7327 13.15077 9.549818 
1 1 1   24   25   11 o   33.130   4.2939   13.050   2.6932   12.029   4.2647   13.727   3.4734   31.048   7.0303   35.212   4.9322 -4.164242 8.587861 
1 1 1   24   25   12 o   25.025   4.7495   7.7661   2.4153   8.2221   3.6325   7.4046   3.2338   25.535   6.9345   24.516   6.4917 1.019302 9.498948 
1 1 1   24   25   13 o   18.789   4.5253   3.7672   2.3169   7.0037   3.2670   0.4925   3.2863   23.557   6.6462   14.022   6.1433 9.535363 9.050543 
1 1 1   24   25   14 o   15.545   4.5179   1.4659   2.3320   4.0478   3.5547  -0.4850   3.0899   18.445   6.9955   12.646   5.7191 5.799476 9.035732 
1 1 1   24   25   15 o   23.797   5.0425   7.6980   2.7280   9.6824   3.6596   5.2165   4.0924   27.508   6.7038   20.086   7.5343 7.422083 10.08499 
1 1 1   24   25   16 o   29.269   4.8060   11.534   2.7287   12.793   3.3214   8.9201   4.7864   33.646   4.9357   24.891   8.2479 8.755695 9.611953 
1 1 1   24   25   17 o   16.670   4.9191   2.2430   2.8235   3.9928   3.8799   0.2731   4.1166   18.471   7.2333   14.868   6.6684 3.602545 9.838099 
1 1 1   24   25   18 o   18.092   4.5152   3.9052   1.9699   3.6509   2.4367   4.3851   3.3470   17.431   5.8849   18.752   6.8494 -1.321497 9.030344 
1 1 1   24   25   19 o   16.274   4.5312   1.3386   1.9477  -0.1768   2.2137   6.5304   4.0975   11.069   4.9291   21.479   7.6046 -10.40941 9.062329 
1 1 1   24   26    0 o   4.3526   2.3004  -7.3044   2.2513  -7.3044   2.2513  -7.3044   2.2513   4.3526   3.2532   4.3526   3.2532 -0.000000 0.000000 
1 1 1   24   26    1 o   25.476   4.4816   8.0857   2.3434   10.281   3.2395   5.6756   3.3939   29.649   5.6657   21.304   6.9453 8.344749 8.963131 
1 1 1   24   26    2 f   12.523   3.7650  -1.0589   1.8573   2.7132   2.7933  -4.0481   2.4866   16.278   6.1931   8.7676   4.2833 7.510716 7.530024 
1 1 1   24   26    3 o   17.535   6.3917   3.4436   2.9132   3.4436   2.9132  ?   ?    17.535   6.3917  ?   ?       ?      ? 
1 1 1   24   26    4 o   21.173   5.4071   5.3952   2.7271   4.9950   3.1991   6.4594   5.2166   20.179   6.7430   22.167   8.4546 -1.988316 10.81429 
1 1 1   24   26    5 f   19.744   4.9537   4.7155   2.4596   4.8853   3.5174   4.5530   3.4405   20.001   7.0494   19.486   6.9614 0.5146160 9.907362 
1 1 1   24   26    6 o   14.477   4.4628   0.3968   2.4470  -0.7687   3.3317   1.7620   3.6058   13.016   5.9085   15.938   6.6899 -2.922040 8.925570 
1 1 1   24   26    7 o   41.143   4.4324   21.085   3.2735   26.226   4.3263   14.201   5.0065   49.146   4.4015   33.139   7.6949 16.00753 8.864802 
1 1 1   24   26    8 o   39.582   3.7223   17.626   2.9344   18.482   4.0529   16.682   4.2541   40.835   4.9625   38.329   5.5494 2.506283 7.444650 
1 1 1   24   26    9 o   25.493   5.8076   9.6896   3.4823   3.6141   8.6713   10.858   3.8023   21.203   9.5852   29.783   6.5602 -8.580816 11.61520 
1 1 1   24   26   10 o   27.200   5.1433   9.6056   2.8509   9.7498   4.1255   9.4739   3.9443   27.306   7.3789   27.095   7.1670 0.2107105 10.28660 
1 1 1   24   26   11 o   18.400   5.1080   3.5611   2.7316   5.5556   4.2847   2.1954   3.5456   20.673   7.7182   16.128   6.6931 4.545053 10.21609 
1 1 1   24   26   12 o   21.178   5.2132   5.6065   2.9127   8.8964   4.2023   2.5647   4.0408   25.446   7.6454   16.911   7.0892 8.534727 10.42639 
1 1 1   24   26   13 o   17.626   5.0198   3.0857   2.7082   4.8472   4.2166   1.8488   3.5334   19.615   7.5694   15.636   6.5954 3.979291 10.03966 
1 1 1   24   26   14 f   34.436   5.4457   15.923   3.5858   15.989   4.5771   15.816   5.7696   35.750   6.6500   33.122   8.6256 2.628448 10.89147 
1 1 1   24   26   15 o   26.683   5.4172   10.243   3.1843   12.015   4.0378   7.3297   5.1788   30.758   6.7478   22.608   8.4765 8.149807 10.83442 
1 1 1   24   26   16 o   19.570   4.7710   4.6346   2.4052   7.0909   3.4690   2.3607   3.3377   23.169   6.9433   15.971   6.5451 7.197104 9.541924 
1 1 1   24   26   17 o   37.125   4.6636   16.267   3.0656   14.625   3.6002   20.599   5.8464   35.611   5.0549   38.639   7.8386 -3.027718 9.327159 
1 1 1   24   27    0 o   22.511   5.7408   7.3315   3.3401   7.3315   3.3401   7.3315   3.3401   22.511   8.1187   22.511   8.1187 -0.000000 0.000000 
1 1 1   24   27    1 o   24.945   4.1897   6.9143   2.2504   11.801   3.4769   3.3906   2.9523   32.356   5.3729   17.534   6.4301 14.82215 8.379368 
1 1 1   24   27    2 o   27.521   5.9700   9.6040   2.9059   9.3157   3.1109   11.578   8.1409   28.206   5.7139   26.836   10.484 1.370050 11.94000 
1 1 1   24   27    3 o   31.240   4.1557   10.882   2.5040   15.006   4.0121   8.2499   3.2049   36.349   5.5188   26.131   6.2146 10.21815 8.311391 
1 1 1   24   27    4 o   25.850   4.1770   7.9703   2.3737   3.2130   3.3020   13.057   3.4146   17.441   6.7050   34.260   4.9833 -16.81877 8.354046 
1 1 1   24   27    5 o   51.422   3.6138   30.163   3.5381   31.820   4.4838   27.429   5.7597   54.296   4.1290   48.548   5.9320 5.747871 7.227512 
1 1 1   24   27    6 o   17.689   4.6759   3.3855   2.3411   1.4983   3.4713   4.9601   3.1707   15.360   6.5109   20.018   6.7130 -4.657696 9.351803 
1 1 1   24   27    7 f   30.701   4.7288   11.821   2.8228   11.934   3.9895   11.708   3.9947   30.886   6.6487   30.516   6.7263 0.3705196 9.457694 
1 1 1   24   27    8 o   14.112   4.2815   0.8203   2.1726   1.9809   3.2649  -0.1020   2.9105   15.535   6.4334   12.689   5.6511 2.845678 8.562918 
1 1 1   24   27    9 o   20.785   5.4703   5.2231   2.7249   7.3327   5.5548   4.5546   3.1270   22.461   8.6836   19.109   6.6552 3.351921 10.94063 
1 1 1   24   27   10 o   14.090   4.5859  -0.3763   2.5709  -0.8040   5.3984  -0.2509   2.9237   15.640   7.2468   12.539   5.6218 3.101047 9.171738 
1 1 1   24   27   11 o   17.976   5.3844   3.1994   2.8195   0.0000   8.0234   3.6502   3.0115   18.311   8.5921   17.641   6.4919 0.6700859 10.76888 
1 1 1   24   27   12 o   28.135   4.7656   10.064   2.6469   10.923   3.8713   9.3107   3.6273   29.302   6.7417   26.969   6.7374 2.333549 9.531177 
1 1 1   24   27   13 o   13.533   4.2786  -0.1106   2.3533  -0.8325   3.1040   0.8653   3.6089   12.350   5.6320   14.715   6.4425 -2.364534 8.557186 
1 1 1   24   27   14 o   31.701   4.6750   12.594   2.8115   12.398   3.5127   12.944   4.6899   32.644   5.3803   30.758   7.6469 1.885122 9.350025 
1 1 1   24   27   15 o   14.746   4.3081   0.9082   2.1612   4.1516   3.3951  -1.3014   2.8022   18.244   6.8587   11.248   5.2152 6.996197 8.616264 
1 1 1   24   28    0 o   12.394   5.0834   2.4706   2.8586   2.4706   2.8586   2.4706   2.8586   12.394   7.1891   12.394   7.1891 -0.000000 0.000000 
1 1 1   24   28    1 o   35.900   4.5316   15.870   2.9873   16.097   3.7014   15.446   5.0591   37.779   4.8988   34.020   7.6252 3.759140 9.063244 
1 1 1   24   28    2 o   23.734   5.0491   7.3521   2.6359   9.4098   3.8966   5.6161   3.5791   26.709   7.1505   20.758   7.1306 5.950968 10.09825 
1 1 1   24   28    3 o   25.763   4.7576   8.3490   2.5085   11.037   3.7978   6.2688   3.3411   29.577   6.5909   21.949   6.8628 7.628267 9.515136 
1 1 1   24   28    4 o   15.231   4.3510   1.3146   2.2290   4.1963   3.2414  -1.2707   3.0702   18.545   6.7438   11.916   5.4997 6.628757 8.702075 
1 1 1   24   28    5 f   31.061   4.7519   12.391   2.8505   11.212   4.3189   13.301   3.7943   28.932   7.4268   33.190   5.9298 -4.258247 9.503734 
1 1 1   24   28    6 o   23.215   5.2453   7.3682   2.8091   8.5121   3.7925   5.9778   4.1812   25.317   7.1666   21.113   7.6611 4.203491 10.49056 
1 1 1   24   28    7 o   25.699   4.7257   8.4626   2.4555   8.9685   3.4944   7.9691   3.4513   26.553   6.6004   24.845   6.7648 1.707565 9.451333 
1 1 1   24   28    8 o   19.429   4.8194   4.4875   2.4249   6.7813   3.5391   2.4577   3.3291   22.695   7.0566   16.164   6.5658 6.530848 9.638763 
1 1 1   24   28    9 o   18.435   4.7360   3.9499   2.3122   5.5676   3.3710   2.5126   3.1776   20.767   6.9218   16.103   6.4659 4.663351 9.472043 
1 1 1   24   28   10 o   28.069   5.2748   10.597   2.8638   10.612   5.3354   10.590   3.3942   26.604   8.7082   29.534   5.9551 -2.929832 10.54969 
1 1 1   24   28   11 o   14.126   4.2487   1.1321   2.1057   1.8023   3.0464   0.5189   2.9139   14.972   6.2082   13.280   5.8019 1.691403 8.497303 
1 1 1   24   28   12 o   15.013   4.5279   1.5588   2.4104   2.3459   3.0291   0.1999   3.9799   15.567   6.2871   14.460   6.5177 1.107325 9.055806 
1 1 1   24   29    0 o   10.358   4.9639  -0.6346   4.1581  -0.6346   4.1581  -0.6346   4.1581   10.358   7.0200   10.358   7.0200 -0.000000 0.000000 
1 1 1   24   29    1 o   16.986   4.3301   2.9984   2.1090   0.2038   3.1300   5.3224   2.8543   13.372   5.9171   20.600   6.3236 -7.227837 8.660255 
1 1 1   24   29    2 o   11.384   3.7960  -2.7462   2.2536  -4.5247   3.0371  -0.5670   3.3619   9.7186   4.7449   13.049   5.9266 -3.330713 7.591991 
1 1 1   24   29    3 o   35.324   3.9306   14.491   2.7585   14.857   4.1545   14.202   3.6890   35.445   5.8606   35.204   5.2395 0.2407227 7.861191 
1 1 1   24   29    4 o   12.703   4.0774  -1.1395   2.2137   1.2407   3.5412  -2.6662   2.8361   15.015   6.4761   10.391   4.9560 4.624166 8.154820 
1 1 1   24   29    5 o   21.561   5.3122   6.2891   2.8173   6.7227   3.5938   5.5977   4.5379   22.530   7.1301   20.593   7.8764 1.936911 10.62435 
1 1 1   24   29    6 o   30.242   4.6307   11.429   2.7184   13.092   4.0271   10.036   3.6845   32.430   6.4377   28.054   6.6581 4.376345 9.261389 
1 1 1   24   29    7 o   16.654   4.8416   2.6020   2.5816   1.9078   3.4518   3.4832   3.8891   15.556   6.5381   17.752   7.1427 -2.196177 9.683285 
1 1 1   24   29    8 o   23.267   4.7520   7.2401   2.4325   5.2280   3.6193   8.8977   3.2852   19.958   7.1390   26.576   6.2738 -6.618172 9.504004 
1 1 1   24   29    9 o   16.342   4.5517   2.5671   2.3351   0.3678   3.3651   4.6098   3.2431   13.728   6.0972   18.956   6.7600 -5.227884 9.103466 
1 1 1   24   30    0 o   13.170   5.8477   2.4888   4.4281   2.4888   4.4281   2.4888   4.4281   13.170   8.2699   13.170   8.2699 -0.000000 0.000000 
1 1 1   24   30    1 o   31.277   5.4670   13.652   3.4898   10.043   4.8380   17.568   5.0388   25.980   8.2781   36.574   7.1433 -10.59357 10.93406 
1 1 1   24   30    2 o   32.200   4.6065   13.204   2.8858   12.253   4.3619   13.943   3.8484   30.118   7.3058   34.282   5.6128 -4.163940 9.212984 
1 1 1   24   30    3 o   14.066   4.3100   0.9808   2.2472   0.0664   3.5229   1.6081   2.9179   13.677   6.1502   14.455   6.0398 -0.7776833 8.620008 
1 1 1   24   30    4 o   25.074   5.0547   8.4444   2.7301   11.286   4.0662   6.1114   3.6841   29.040   7.0597   21.108   7.2359 7.931166 10.10933 
1 1 1   25    0    0 o   52.866   3.1346   28.781   4.6235   28.781   4.6235   28.781   4.6235   52.866   4.4329   52.866   4.4329 -0.000000 0.000000 
1 1 1   25    0    1 o   31.893   2.8570   10.448   2.5984   10.448   2.5984   10.448   2.5984   31.893   4.0404   31.893   4.0404 -0.000000 0.000000 
1 1 1   25    0    2 f   10.564   4.3703   1.4618   2.1424   1.4618   2.1424   1.4618   2.1424   10.564   6.1806   10.564   6.1806 -0.000000 0.000000 
1 1 1   25    0    3 o   20.141   5.1780   5.5683   2.7042   5.5683   2.7042   5.5683   2.7042   20.141   7.3228   20.141   7.3228 -0.000000 0.000000 
1 1 1   25    0    4 o   45.895   2.8889   21.890   3.6937   21.890   3.6937   21.890   3.6937   45.895   4.0855   45.895   4.0855 -0.000000 0.000000 
1 1 1   25    0    5 o   19.884   5.5896   5.6931   3.0229   5.6931   3.0229   5.6931   3.0229   19.884   7.9049   19.884   7.9049 -0.000000 0.000000 
1 1 1   25    0    6 o   13.538   4.9900   2.8385   2.4654   2.8385   2.4654   2.8385   2.4654   13.538   7.0570   13.538   7.0570 -0.000000 0.000000 
1 1 1   25    0    7 o   53.831   2.5479   29.749   3.8439   29.749   3.8439   29.749   3.8439   53.831   3.6032   53.831   3.6032 -0.000000 0.000000 
1 1 1   25    0    8 o   10.372   4.7128   0.5073   3.0465   0.5073   3.0465   0.5073   3.0465   10.372   6.6649   10.372   6.6649 -0.000000 0.000000 
1 1 1   25    0    9 o   6.2111   3.1871  -4.6456   2.7688  -4.6456   2.7688  -4.6456   2.7688   6.2111   4.5072   6.2111   4.5072 -0.000000 0.000000 
1 1 1   25    0   10 o   14.579   5.9898   3.0931   3.9799   3.0931   3.9799   3.0931   3.9799   14.579   8.4709   14.579   8.4709 -0.000000 0.000000 
1 1 1   25    0   11 o   13.236   5.7168   2.0720   3.9714   2.0720   3.9714   2.0720   3.9714   13.236   8.0848   13.236   8.0848 -0.000000 0.000000 
1 1 1   25    0   12 o   41.066   5.8005   19.735   5.9871   19.735   5.9871   19.735   5.9871   41.066   8.2031   41.066   8.2031 -0.000000 0.000000 
1 1 1   25    0   13 o   34.090   4.9227   13.468   4.2004   13.468   4.2004   13.468   4.2004   34.090   6.9618   34.090   6.9618 -0.000000 0.000000 
1 1 1   25    0   14 o   37.382   4.4942   15.566   4.3809   15.566   4.3809   15.566   4.3809   37.382   6.3557   37.382   6.3557 -0.000000 0.000000 
1 1 1   25    0   15 o   28.310   4.1233   9.2333   2.9172   9.2333   2.9172   9.2333   2.9172   28.310   5.8313   28.310   5.8313 -0.000000 0.000000 
1 1 1   25    0   16 o   63.439   2.5145   41.293   4.4822   41.293   4.4822   41.293   4.4822   63.439   3.5561   63.439   3.5561 -0.000000 0.000000 
1 1 1   25    0   17 o   11.256   4.6897   1.7020   2.4948   1.7020   2.4948   1.7020   2.4948   11.256   6.6322   11.256   6.6322 -0.000000 0.000000 
1 1 1   25    0   18 o   52.561   3.4031   29.187   4.9796   29.187   4.9796   29.187   4.9796   52.561   4.8127   52.561   4.8127 -0.000000 0.000000 
1 1 1   25    0   19 o   11.790   4.8148   2.0141   2.5466   2.0141   2.5466   2.0141   2.5466   11.790   6.8091   11.790   6.8091 -0.000000 0.000000 
1 1 1   25    0   20 o   38.961   3.2238   16.274   3.4703   16.274   3.4703   16.274   3.4703   38.961   4.5591   38.961   4.5591 -0.000000 0.000000 
1 1 1   25    0   21 o   22.168   5.9936   7.2013   3.5282   7.2013   3.5282   7.2013   3.5282   22.168   8.4763   22.168   8.4763 -0.000000 0.000000 
1 1 1   25    0   22 o   6.8486   3.4385  -2.5876   2.5871  -2.5876   2.5871  -2.5876   2.5871   6.8486   4.8628   6.8486   4.8628 -0.000000 0.000000 
1 1 1   25    0   23 o   16.851   6.0081   4.7375   3.5040   4.7375   3.5040   4.7375   3.5040   16.851   8.4967   16.851   8.4967 -0.000000 0.000000 
1 1 1   25    0   24 o   18.917   5.9566   5.6932   3.3536   5.6932   3.3536   5.6932   3.3536   18.917   8.4239   18.917   8.4239 -0.000000 0.000000 
1 1 1   25    0   25 o   12.672   5.0574   2.5467   2.7360   2.5467   2.7360   2.5467   2.7360   12.672   7.1522   12.672   7.1522 -0.000000 0.000000 
1 1 1   25    0   26 o   39.892   3.1737   17.211   3.5028   17.211   3.5028   17.211   3.5028   39.892   4.4883   39.892   4.4883 -0.000000 0.000000 
1 1 1   25    0   27 o   37.534   3.3486   15.412   3.4631   15.412   3.4631   15.412   3.4631   37.534   4.7356   37.534   4.7356 -0.000000 0.000000 
1 1 1   25    0   28 o   19.267   5.7771   5.8922   3.1713   5.8922   3.1713   5.8922   3.1713   19.267   8.1701   19.267   8.1701 -0.000000 0.000000 
1 1 1   25    0   29 o   8.9522   4.4724  -3.1338   4.2325  -3.1338   4.2325  -3.1338   4.2325   8.9522   6.3250   8.9522   6.3250 -0.000000 0.000000 
1 1 1   25    0   30 o   10.647   4.9780   0.3576   3.7356   0.3576   3.7356   0.3576   3.7356   10.647   7.0400   10.647   7.0400 -0.000000 0.000000 
1 1 1   25    0   31 o   14.644   6.1713   3.8305   4.4029   3.8305   4.4029   3.8305   4.4029   14.644   8.7275   14.644   8.7275 -0.000000 0.000000 
1 1 1   25    1    0 o   9.9486   4.4277   0.7133   2.5572   0.7133   2.5572   0.7133   2.5572   9.9486   6.2617   9.9486   6.2617 -0.000000 0.000000 
1 1 1   25    1    1 o   80.456   2.3890   66.142   3.8419   68.257   5.4081   63.988   5.4587   81.791   3.3061   79.122   3.4495 2.668571 4.778035 
1 1 1   25    1    2 o   22.150   4.1904   5.2439   2.1273   1.7145   3.0149   8.7437   3.0022   15.932   6.3345   28.368   5.4874 -12.43600 8.380742 
1 1 1   25    1    3 o   27.397   3.9706   8.1542   2.1398   6.1739   3.0013   10.201   3.0515   23.556   6.2615   31.238   4.8843 -7.682022 7.941227 
1 1 1   25    1    4 o   50.984   2.4561   26.393   2.4938   28.980   3.7433   24.329   3.3439   53.197   3.5183   48.772   3.4281 4.425892 4.912296 
1 1 1   25    1    5 o   57.652   2.4308   34.165   2.7657   33.028   4.2280   35.017   3.6566   56.693   3.7289   58.612   3.1194 -1.918907 4.861576 
1 1 1   25    1    6 o   21.132   3.8139   4.7614   1.8034   8.0204   2.5842   1.6674   2.5179   27.292   4.9135   14.973   5.8344 12.31894 7.627766 
1 1 1   25    1    7 o   49.123   2.7217   24.810   2.6704   26.533   3.8859   23.268   3.6759   50.743   3.8290   47.504   3.8690 3.239147 5.443408 
1 1 1   25    1    8 o   27.530   4.1402   8.4497   2.1587   7.6359   3.6249   8.8968   2.6871   25.884   6.8818   29.176   4.6050 -3.292614 8.280436 
1 1 1   25    1    9 o   19.437   5.1135   3.5265   2.5221   3.9327   4.5195   3.3428   3.0393   20.543   7.8595   18.331   6.5435 2.211653 10.22691 
1 1 1   25    1   10 o   35.840   5.1178   13.599   3.6684   13.599   3.6684  ?   ?    35.840   5.1178  ?   ?       ?      ? 
1 1 1   25    1   11 o   20.850   4.8595   3.6196   2.5639   0.5353   3.2876   8.4075   4.0961   14.816   6.3103   26.884   7.3919 -12.06853 9.719047 
1 1 1   25    1   12 o   32.212   6.1751   12.710   4.0723   11.793   6.2769   13.377   5.3514   30.834   9.3599   33.590   8.0573 -2.755554 12.35022 
1 1 1   25    1   13 o   22.638   5.1886   5.5767   3.0405   8.8997   4.0008   1.0337   4.6779   27.714   7.1667   17.562   7.5050 10.15215 10.37719 
1 1 1   25    1   14 o   56.462   2.9062   32.810   3.2025   35.026   5.1889   31.447   4.0701   57.764   4.4914   55.160   3.6894 2.604416 5.812458 
1 1 1   25    1   15 o   24.128   4.0935   6.4956   2.0223   9.3592   2.9548   3.9724   2.7736   29.183   5.2541   19.073   6.2787 10.11015 8.187014 
1 1 1   25    1   16 o   36.722   3.2107   14.218   2.3419   16.434   3.3778   12.166   3.2497   39.590   4.2660   33.855   4.7994 5.734646 6.421304 
1 1 1   25    1   17 f   15.866   4.1176   1.8857   2.0205  -2.3432   3.3921   4.2111   2.5154   12.292   5.7143   19.440   5.9300 -7.148056 8.235157 
1 1 1   25    1   18 o   28.377   4.3565   9.1126   2.3781   8.7084   3.1226   9.6706   3.6695   27.798   5.8058   28.957   6.4967 -1.159590 8.712918 
1 1 1   25    1   19 o   85.051   2.8105   75.892   4.6577   76.368   5.9730   75.154   7.4399   85.842   3.4791   84.260   4.4149 1.582558 5.620933 
1 1 1   25    1   20 o   29.512   4.0146   9.9377   2.2920   6.3836   3.2129   13.621   3.2707   23.289   6.5974   35.735   4.5764 -12.44540 8.029228 
1 1 1   25    1   21 f   21.077   4.3609   5.1932   1.9783   4.3005   2.9161   5.9544   2.6927   19.457   6.4379   22.698   5.8841 -3.241364 8.721754 
1 1 1   25    1   22 o   16.820   4.1697   2.9388   1.8198   4.1334   2.4413   1.4447   2.7301   19.020   5.8501   14.619   5.9433 4.401089 8.339458 
1 1 1   25    1   23 o   17.564   4.6016   3.0351   2.1447   2.2166   2.8253   4.1479   3.2944   15.866   6.1808   19.263   6.8190 -3.396817 9.203280 
1 1 1   25    1   24 o   20.618   4.6057   5.1708   2.1487   5.9038   2.6140   3.6435   3.7730   22.518   5.7764   18.717   7.1753 3.800871 9.211490 
1 1 1   25    1   25 o   34.638   3.9027   13.575   2.4634   13.506   3.0161   13.714   4.2694   35.449   4.2541   33.827   6.5442 1.622334 7.805384 
1 1 1   25    1   26 o   41.709   3.4538   18.346   2.8086   14.871   3.5339   24.305   4.6276   36.667   4.8190   46.752   4.9491 -10.08555 6.907668 
1 1 1   25    1   27 o   21.177   5.0112   5.5800   2.4814   5.7578   3.1824   5.3042   3.9631   21.600   6.6867   20.754   7.4657 0.8455868 10.02236 
1 1 1   25    1   28 o   22.974   4.8515   6.9953   2.5888   9.1691   3.4020   4.0049   3.9901   27.246   6.3540   18.703   7.3330 8.542513 9.702928 
1 1 1   25    1   29 o   16.935   4.6167   3.1786   2.2174   3.7330   2.7431   2.1333   3.7668   17.679   6.2259   16.191   6.8186 1.488428 9.233409 
1 1 1   25    1   30 o   32.084   5.8078   14.206   3.7439   11.885   4.9726   17.245   5.6886   28.930   8.2116   35.238   8.2154 -6.307581 11.61560 
1 1 1   25    1   31 o   14.593   4.5046  -1.2080   2.7787  -6.0287   3.7848   4.4284   4.0925   10.414   5.1293   18.771   7.4064 -8.356851 9.009167 
1 1 1   25    2    0 f   12.682   4.9321   2.4096   2.5130   2.4096   2.5130   2.4096   2.5130   12.682   6.9751   12.682   6.9751 -0.000000 0.000000 
1 1 1   25    2    1 o   63.113   2.4390   40.740   3.0766   42.411   4.3508   39.069   4.3511   64.437   3.3760   61.789   3.5210 2.647594 4.877995 
1 1 1   25    2    2 o   33.009   3.2042   11.318   2.1103   10.326   2.9499   12.358   3.0202   31.486   4.6845   34.533   4.3729 -3.046633 6.408376 
1 1 1   25    2    3 o   49.044   2.7373   24.731   2.6840   25.285   3.8625   24.214   3.7322   49.566   3.8963   48.522   3.8459 1.043674 5.474691 
1 1 1   25    2    4 o   17.691   4.3610   2.9728   1.9117   4.1737   2.8769   2.0234   2.5581   19.744   6.3929   15.638   5.9333 4.105970 8.721958 
1 1 1   25    2    5 o   12.257   3.7937  -0.5403   1.7944   0.5539   2.6593  -1.4550   2.4314   13.662   5.7404   10.852   4.9616 2.809854 7.587444 
1 1 1   25    2    6 o   24.575   4.7295   6.5677   2.3557   5.4366   3.0204   8.3239   3.7638   22.099   6.4414   27.050   6.9269 -4.951262 9.459071 
1 1 1   25    2    7 o   28.267   4.2212   9.4710   2.3219   12.086   3.0073   5.6105   3.6537   34.079   4.4123   22.456   7.1977 11.62266 8.442462 
1 1 1   25    2    8 o   22.496   5.1915   5.5925   2.4713   4.7919   5.1870   5.8276   2.8108   22.148   8.4355   22.844   6.0537 -0.6952419 10.38297 
1 1 1   25    2    9 o   21.727   5.2479   4.7916   2.8411   7.3827   4.1947   2.5955   3.8618   25.269   7.6477   18.186   7.1886 7.083582 10.49586 
1 1 1   25    2   10 o   21.693   5.1375   5.2391   2.5434   5.7121   3.0051   4.0445   4.7752   22.527   6.3802   20.860   8.0540 1.666885 10.27493 
1 1 1   25    2   11 o   20.988   4.7843   4.6789   2.4912   1.7625   3.6604   7.1953   3.4001   16.856   6.8719   25.121   6.6585 -8.265467 9.568688 
1 1 1   25    2   12 o   50.642   3.8222   27.226   3.4625   27.073   4.0810   27.620   6.5417   51.109   3.9925   50.174   6.5190 0.9348946 7.644442 
1 1 1   25    2   13 o   35.619   4.5648   13.413   2.9434   12.306   3.5078   16.046   5.4111   34.043   5.1521   37.195   7.5369 -3.152508 9.129560 
1 1 1   25    2   14 o   23.555   5.5312   6.4185   3.0398   6.8454   3.9450   5.7946   4.7692   24.244   7.4326   22.866   8.1934 1.378731 11.06233 
1 1 1   25    2   15 o   40.741   4.3636   18.206   3.3247   25.954   5.0058   12.091   4.4472   49.287   5.0782   32.195   7.0976 17.09269 8.727242 
1 1 1   25    2   16 o   17.784   4.8037   2.4725   2.5425  -0.0107   3.6757   4.7504   3.5206   14.847   6.5010   20.722   7.0737 -5.875675 9.607322 
1 1 1   25    2   17 o   17.216   4.7008   2.5602   2.3284   3.3622   3.0694   1.4732   3.5734   18.200   6.5679   16.233   6.7271 1.966450 9.401608 
1 1 1   25    2   18 o   19.082   4.8847   3.7405   2.2918   3.7108   2.7644   3.8059   4.0982   18.521   6.2682   19.644   7.4933 -1.122606 9.769361 
1 1 1   25    2   19 o   17.264   4.9382   2.4672   2.5184   3.7971   2.6723  -8.0920   7.5299   18.568   6.1629   15.960   7.7177 2.608188 9.876436 
1 1 1   25    2   20 o   14.882   4.4605   0.9512   2.2164   1.0776   2.7317   0.7076   3.7915   14.210   5.8847   15.555   6.7049 -1.345446 8.921040 
1 1 1   25    2   21 o   39.700   3.3156   15.782   2.5417   12.242   3.1508   22.377   4.3009   33.772   4.6647   45.627   4.7130 -11.85514 6.631163 
1 1 1   25    2   22 o   41.413   3.5571   19.209   2.7366   20.446   3.3895   16.893   4.6379   44.089   3.8439   38.737   5.9864 5.351608 7.114244 
1 1 1   25    2   23 o   26.723   5.2793   9.7988   3.0877   11.646   3.6189   4.8556   5.9198   31.876   5.8984   21.570   8.7575 10.30653 10.55862 
1 1 1   25    2   24 o   17.437   4.4572   3.3399   2.2488   4.9667   2.4228  -6.7811   6.0431   20.691   5.6831   14.183   6.8680 6.507936 8.914415 
1 1 1   25    2   25 o   20.684   4.6761   4.7596   2.0691   3.8741   2.5008   6.6814   3.6842   18.305   5.9619   23.063   7.2055 -4.758596 9.352181 
1 1 1   25    2   26 o   17.110   4.5201   3.1581   2.2841   4.6964   2.6118  -1.8447   4.7100   19.775   6.0446   14.445   6.7221 5.329970 9.040151 
1 1 1   25    2   27 o   21.339   4.8373   5.1008   2.1957   4.0594   2.6282   7.5072   3.9951   18.598   6.1118   24.079   7.4996 -5.481091 9.674602 
1 1 1   25    2   28 o   15.529   4.4274   2.1938   2.0705   2.6446   2.4929   1.1911   3.7179   15.777   5.8878   15.280   6.6136 0.4967060 8.854739 
1 1 1   25    2   29 o   15.271   4.4386   1.9030   2.0416   1.6663   2.4493   2.4418   3.6955   14.071   5.6656   16.471   6.8343 -2.400571 8.877283 
1 1 1   25    2   30 o   20.372   4.9316   5.1761   2.2766   4.9756   2.6862   5.6870   4.2889   20.019   6.1324   20.724   7.7250 -0.7051525 9.863193 
1 1 1   25    2   31 o   14.372   4.3462   1.2641   2.0125   0.9848   2.3568   2.0160   3.8671   12.821   5.3963   15.922   6.8146 -3.101365 8.692458 
1 1 1   25    3    0 o   29.645   4.1340   9.9510   3.0881   9.9510   3.0881   9.9510   3.0881   29.645   5.8464   29.645   5.8464 -0.000000 0.000000 
1 1 1   25    3    1 f   23.081   4.2713   5.9127   2.0409   7.5482   2.8803   4.2636   2.8923   26.229   5.6521   19.933   6.4055 6.296103 8.542581 
1 1 1   25    3    2 o   24.313   4.1447   6.5383   1.9934   6.4081   2.8725   6.6592   2.7685   24.040   5.9894   24.587   5.7306 -0.5466404 8.289305 
1 1 1   25    3    3 o   16.966   4.2422   2.0484   1.9754  -0.2684   2.6405   4.9934   2.9771   12.633   5.5211   21.300   6.4421 -8.666200 8.484310 
1 1 1   25    3    4 o   24.832   4.0600   6.6093   1.9906   9.0184   3.0424   4.8061   2.6322   28.778   5.4832   20.887   5.9891 7.891298 8.119977 
1 1 1   25    3    5 o   14.764   4.1682   0.7053   2.0818   3.0695   2.7642  -2.3930   3.1645   17.652   6.2464   11.877   5.5206 5.774479 8.336329 
1 1 1   25    3    6 o   13.620   4.1224   0.1373   1.9786  -0.4319   2.5938   0.9296   3.0600   12.319   5.4269   14.922   6.2069 -2.603234 8.244832 
1 1 1   25    3    7 o   16.565   4.8685   1.2386   2.2555   2.3947   4.8490   0.9194   2.5479   19.231   7.8863   13.900   5.7111 5.331289 9.737071 
1 1 1   25    3    8 o   26.927   4.7788   8.6160   2.5141   6.2909   4.7192   9.5374   2.9708   23.753   8.1851   30.101   4.9347 -6.347466 9.557577 
1 1 1   25    3    9 f   73.298   3.8516   56.843   5.4506   58.876   9.0009   55.666   6.8492   73.749   6.1024   72.847   4.7011 0.9013290 7.703202 
1 1 1   25    3   10 o   19.218   4.1055   4.0909   2.1422   6.7667   2.5641  -2.0930   3.8980   24.805   5.3221   13.630   6.2527 11.17459 8.210996 
1 1 1   25    3   11 f   29.184   4.5922   9.5232   2.6094   8.1257   3.5091   11.252   3.9028   26.714   6.5983   31.654   6.3886 -4.940590 9.184319 
1 1 1   25    3   12 o   39.944   3.9050   18.052   2.8487   20.959   3.6933   13.781   4.4760   44.921   4.1109   34.967   6.6405 9.953598 7.809986 
1 1 1   25    3   13 o   16.210   4.7270   1.3950   2.2674   1.1419   2.6699   2.0497   4.2941   14.386   5.8677   18.034   7.4127 -3.647717 9.454012 
1 1 1   25    3   14 o   36.102   5.1737   16.229   3.0957   17.365   3.5453   12.581   6.3518   40.705   4.3549   31.499   9.3864 9.205692 10.34743 
1 1 1   25    3   15 o   30.668   5.5207   11.132   3.3528   10.224   4.3513   12.459   5.2600   29.365   7.4055   31.971   8.1897 -2.606512 11.04139 
1 1 1   25    3   16 o   30.411   5.7750   11.304   3.4542   10.935   6.1270   11.477   4.1822   29.327   9.3128   31.494   6.8317 -2.167040 11.54993 
1 1 1   25    3   17 o   17.727   5.0404   2.3770   2.7315   2.8510   4.0116   1.9672   3.7297   18.432   7.3138   17.022   6.9377 1.410215 10.08084 
1 1 1   25    3   18 o   22.488   4.7808   6.1241   2.4389   7.5813   3.0312   3.4489   4.1072   25.797   5.9857   19.180   7.4561 6.617481 9.561515 
1 1 1   25    3   19 o   21.390   4.9722   4.7929   2.3997   3.4303   2.9673   7.3687   4.0797   18.092   6.4648   24.688   7.5563 -6.596846 9.944398 
1 1 1   25    3   20 o   29.479   5.2384   10.696   2.8675   11.060   3.2888   9.5433   5.8556   31.920   5.1516   27.039   9.1228 4.880840 10.47686 
1 1 1   25    3   21 o   23.686   4.2053   5.7672   2.2423   1.7707   2.9110   11.598   3.5162   15.383   6.1838   31.989   5.7007 -16.60530 8.410555 
1 1 1   25    3   22 o   12.173   3.9687  -2.2201   2.2644  -4.0136   3.0425   0.0069   3.3903   10.247   4.9457   14.100   6.2082 -3.852265 7.937320 
1 1 1   25    3   23 o   28.001   5.9198   8.9525   3.1392   7.6969   3.5724   13.207   6.5762   25.224   6.8891   30.778   9.6290 -5.554049 11.83964 
1 1 1   25    3   24 o   20.907   5.6745   4.7788   2.9943   4.6754   3.4020   5.1343   6.3079   20.015   6.9444   21.800   8.9764 -1.784695 11.34907 
1 1 1   25    3   25 o   11.606   3.7990  -1.5899   2.0779  -0.8381   2.6391  -2.8159   3.3704   11.609   5.2660   11.603   5.4772 0.5600929E-02 7.598053 
1 1 1   25    3   26 o   21.810   4.8166   5.4244   2.3001   3.7876   2.8624   8.4075   3.8642   18.076   6.3605   25.545   7.2350 -7.468451 9.633287 
1 1 1   25    3   27 o   29.053   4.6440   10.089   2.5793   9.2781   3.2711   11.421   4.1940   27.914   6.0304   30.192   7.0639 -2.277893 9.287904 
1 1 1   25    3   28 f   39.902   4.5805   19.669   3.4362   14.060   4.8381   25.379   4.8812   32.576   7.5643   47.228   5.1677 -14.65147 9.161052 
1 1 1   25    3   29 o   14.118   4.2988   0.9951   2.0652   0.9021   2.4842   1.2031   3.7161   13.053   5.5192   15.183   6.5924 -2.130683 8.597691 
1 1 1   25    3   30 o   12.571   3.9178   0.0624   1.9604   1.3018   2.3399  -2.8563   3.5908   13.367   5.4794   11.774   5.6012 1.593122 7.835670 
1 1 1   25    3   31 o   15.343   4.3334   2.1900   2.1959   3.7714   2.6282  -1.4672   3.9968   17.509   6.1010   13.177   6.1554 4.332048 8.666704 
1 1 1   25    4    0 o   68.415   2.5623   47.793   4.9289   47.793   4.9289   47.793   4.9289   68.415   3.6237   68.415   3.6237 -0.000000 0.000000 
1 1 1   25    4    1 o   37.004   3.3226   14.297   2.4567   14.843   3.4542   13.738   3.4949   37.760   4.5739   36.248   4.8207 1.511532 6.645265 
1 1 1   25    4    2 o   18.360   4.3335   3.4437   1.9594   1.7650   2.9275   4.8061   2.6373   15.827   6.2581   20.892   5.9962 -5.065352 8.667071 
1 1 1   25    4    3 o   26.278   4.1359   7.5784   2.1162   8.4826   3.1313   6.8183   2.8710   27.744   5.8283   24.813   5.8699 2.930672 8.271889 
1 1 1   25    4    4 o   21.644   4.5811   5.3344   2.3199   7.3309   2.9622   2.1670   3.7310   25.729   5.8821   17.559   7.0246 8.170414 9.162107 
1 1 1   25    4    5 o   34.791   4.0861   13.165   2.7444   13.698   3.6708   12.491   4.1325   36.061   5.0897   33.520   6.3937 2.541035 8.172136 
1 1 1   25    4    6 o   53.087   3.3674   29.626   3.5382   34.767   5.0509   24.673   4.9578   57.818   4.3679   48.357   5.1263 9.461319 6.734807 
1 1 1   25    4    7 o   29.159   4.7514   10.481   2.5671   6.9157   4.9521   11.792   3.0019   24.689   8.3895   33.630   4.4632 -8.940552 9.502817 
1 1 1   25    4    8 o   27.763   4.5329   10.805   2.9794  -1.2896   5.7601   15.223   3.4813   17.370   7.8345   38.157   4.5617 -20.78781 9.065773 
1 1 1   25    4    9 f   19.578   4.5939   4.1318   2.2933   5.9111   2.8560   0.9020   3.8479   22.954   6.1111   16.202   6.8608 6.751366 9.187826 
1 1 1   25    4   10 o   28.373   5.9486   9.9029   3.5607   7.8708   6.5239   10.765   4.2495   26.151   9.5617   30.595   7.0795 -4.443903 11.89727 
1 1 1   25    4   11 o   48.826   2.8559   24.717   2.7841   24.540   3.8225   24.916   4.0631   48.688   3.9255   48.963   4.1492 -0.2745552 5.711839 
1 1 1   25    4   12 o   35.933   3.5170   13.628   2.5208   13.385   3.4311   13.912   3.7159   35.648   4.8125   36.218   5.1299 -0.5701752 7.033934 
1 1 1   25    4   13 o   53.909   2.7748   30.167   2.9829   30.528   4.0818   29.754   4.3700   54.336   3.7561   53.482   4.0854 0.8539581 5.549665 
1 1 1   25    4   14 o   47.190   3.3429   24.068   3.0014   25.521   3.7905   21.627   4.9143   49.589   3.8220   44.792   5.4856 4.796959 6.685786 
1 1 1   25    4   15 o   63.284   4.7125   44.997   5.8996   42.967   8.8561   46.616   7.9103   61.424   7.2090   65.144   6.0715 -3.719978 9.425093 
1 1 1   25    4   16 o   20.319   5.2025   4.1920   2.5722   3.8226   3.0983   5.0113   4.6142   18.979   6.6232   21.658   8.0247 -2.679287 10.40494 
1 1 1   25    4   17 o   31.991   5.1828   12.606   3.3303   15.340   4.3261   8.6291   5.2176   37.492   5.7695   26.490   8.6115 11.00133 10.36554 
1 1 1   25    4   18 o   20.318   5.4071   4.2599   3.0368   5.2591   4.0487   2.9746   4.5918   21.557   7.5666   19.078   7.7261 2.478846 10.81417 
1 1 1   25    4   19 o   14.323   4.4281   0.1362   2.3715   0.3006   3.0645  -0.1092   3.7445   13.910   6.0121   14.737   6.5028 -0.8276777 8.856173 
1 1 1   25    4   20 o   34.624   5.6549   16.171   3.2339   17.065   3.5668   12.044   7.6658   40.036   4.4545   29.212   10.396 10.82339 11.30980 
1 1 1   25    4   21 o   30.243   4.4018   10.519   2.5589   9.6455   3.4017   11.657   3.8835   28.862   6.0834   31.625   6.3635 -2.762894 8.803514 
1 1 1   25    4   22 o   20.356   4.9798   4.5715   2.5929   6.7689   3.6843   2.4154   3.6497   23.579   7.1737   17.133   6.9088 6.445509 9.959583 
1 1 1   25    4   23 o   14.745   4.5752  -1.8137   3.1335   2.9557   3.6557 -15.0223   6.0836   17.794   7.0066   11.697   5.8853 6.097041 9.150357 
1 1 1   25    4   24 o   26.721   5.9814   7.4720   3.0122   5.7727   3.3587   14.455   6.8087   21.808   6.8921   31.635   9.7779 -9.826426 11.96282 
1 1 1   25    4   25 o   12.769   4.0134  -0.1048   1.9856   0.3881   2.4008  -1.1719   3.5322   12.436   5.3475   13.103   5.9861 -0.6665096 8.026835 
1 1 1   25    4   26 o   14.258   4.3339   0.8901   2.1315   0.9154   2.6115   0.8397   3.6890   13.458   5.6731   15.057   6.5534 -1.599306 8.667842 
1 1 1   25    4   27 o   51.543   3.7222   26.803   3.4995   22.826   4.0727   38.021   6.8408   45.804   4.4458   57.283   5.9710 -11.47910 7.444357 
1 1 1   25    4   28 o   37.426   4.0946   16.484   2.9043   16.210   3.7042   16.920   4.6791   37.951   4.8802   36.901   6.5763 1.050323 8.189249 
1 1 1   25    4   29 o   12.494   4.0973  -1.6330   1.9230  -2.4861   2.1629   1.5865   4.2015   8.8788   4.2568   16.109   7.0023 -7.230674 8.194625 
1 1 1   25    4   30 o   21.126   4.6648   6.0528   2.3970   7.7317   2.9539   2.8160   4.1016   25.065   5.9696   17.186   7.1697 7.879227 9.329609 
1 1 1   25    5    0 f   14.854   5.4670   3.4528   2.9558   3.4528   2.9558   3.4528   2.9558   14.854   7.7314   14.854   7.7314 -0.000000 0.000000 
1 1 1   25    5    1 o   28.085   3.9904   8.5909   2.1986   7.3509   3.1412   9.7817   3.0783   25.666   6.1835   30.505   5.0456 -4.838652 7.980858 
1 1 1   25    5    2 o   50.190   2.6942   25.916   2.7037   26.682   3.8764   25.190   3.7729   50.913   3.8068   49.467   3.8136 1.446541 5.388454 
1 1 1   25    5    3 o   15.014   3.9864   0.8279   1.8744   3.9858   2.7229  -2.0165   2.5842   19.285   6.2169   10.743   4.9916 8.541707 7.972798 
1 1 1   25    5    4 o   18.646   4.3603   3.4845   2.2011   5.8465   2.7525  -0.7052   3.6659   22.928   5.9516   14.365   6.3740 8.563118 8.720615 
1 1 1   25    5    5 o   14.773   4.2883   0.1492   2.0542  -1.5014   2.5653   3.0999   3.4298   11.148   5.0965   18.398   6.8982 -7.250534 8.576671 
1 1 1   25    5    6 o   31.955   4.8120   12.915   2.7497   7.9703   5.2261   14.808   3.2335   26.160   8.6184   37.750   4.2828 -11.58974 9.623907 
1 1 1   25    5    7 o   15.505   4.6104   0.8381   2.4528  -0.8587   3.9805   1.8768   3.1143   14.794   6.5979   16.217   6.4412 -1.423286 9.220716 
1 1 1   25    5    8 o   25.774   4.7027   7.7706   2.5411   10.070   3.4199   4.9364   3.7970   30.177   5.8760   21.370   7.3441 8.807577 9.405477 
1 1 1   25    5    9 o   40.326   3.6295   16.999   2.8623   16.154   3.6474   18.354   4.6181   39.244   4.6472   41.408   5.5763 -2.164486 7.258928 
1 1 1   25    5   10 o   17.963   4.9059   2.7581   2.5109   3.3250   3.3015   1.9805   3.8669   18.520   6.7990   17.406   7.0742 1.114029 9.811771 
1 1 1   25    5   11 o   20.309   4.4754   4.1668   2.2291   1.3022   3.1117   7.1865   3.1948   15.416   6.3190   25.203   6.3393 -9.786731 8.950788 
1 1 1   25    5   12 o   43.287   3.3519   20.018   2.8468   21.952   3.8132   17.583   4.2788   45.937   4.1504   40.637   5.2646 5.300106 6.703887 
1 1 1   25    5   13 o   14.921   4.3727   0.9853   2.1664  -0.0283   3.1293   1.9182   3.0022   13.840   6.0298   16.003   6.3342 -2.162556 8.745300 
1 1 1   25    5   14 o   28.933   4.6111   11.570   2.6846   14.631   3.1641   3.7026   5.0726   37.376   4.2328   20.489   8.1934 16.88613 9.222179 
1 1 1   25    5   15 o   45.140   4.2312   22.677   3.7160   20.221   5.7330   24.456   4.8799   42.459   6.7511   47.820   5.1024 -5.360928 8.462380 
1 1 1   25    5   16 o   43.663   3.9370   20.586   3.4187   23.617   4.9657   17.856   4.7136   46.868   5.2976   40.457   5.8253 6.410385 7.873934 
1 1 1   25    5   17 o   26.444   5.1714   8.0014   2.6359   7.5839   3.1120   9.0615   4.9587   25.765   6.1216   27.122   8.3366 -1.357695 10.34278 
1 1 1   25    5   18 o   21.004   5.3408   4.9180   2.9333   6.1202   3.7330   2.9774   4.7426   22.806   7.2719   19.202   7.8242 3.604870 10.68168 
1 1 1   25    5   19 o   21.375   5.3452   5.2497   2.8097   5.6326   3.4605   4.5089   4.8135   21.918   7.0028   20.833   8.0774 1.084965 10.69031 
1 1 1   25    5   20 o   23.192   5.2332   6.4897   2.7483   7.0819   3.8659   5.8847   3.9078   24.147   7.3487   22.237   7.4526 1.909910 10.46635 
1 1 1   25    5   21 o   19.813   5.5632   3.4757   3.6508   6.4185   4.4305  -2.7488   6.4436   22.925   7.9278   16.700   7.8067 6.224529 11.12630 
1 1 1   25    5   22 o   13.214   4.2321  -1.9714   2.5794  -5.5533   3.8190   1.0334   3.4978   11.099   5.3997   15.329   6.5182 -4.230126 8.464263 
1 1 1   25    5   23 o   20.082   5.5920   3.8635   3.0962   2.9886   3.7293   5.8047   5.5548   17.885   7.0659   22.279   8.6691 -4.393650 11.18393 
1 1 1   25    5   24 o   21.714   4.9112   5.4525   2.3077   4.6850   2.8334   6.9651   3.9775   19.922   6.3337   23.506   7.5075 -3.584408 9.822330 
1 1 1   25    5   25 f   24.140   4.8731   6.7023   2.4962   4.3732   3.1477   10.649   4.0975   19.206   6.6784   29.074   7.0985 -9.868572 9.746246 
1 1 1   25    5   26 o   17.279   4.7460   3.0774   2.3217   3.2396   2.9528   2.8146   3.7577   17.253   6.4140   17.306   6.9971 -0.5252266E-01 9.492035 
1 1 1   25    5   27 o   18.241   4.7685   3.8057   2.3332   4.5176   2.9443   2.6042   3.8251   19.377   6.4689   17.104   7.0075 2.273310 9.536925 
1 1 1   25    5   28 o   17.515   4.5078   3.1454   2.3917   6.0083   3.1342  -0.8459   3.7006   21.653   6.6221   13.377   6.1179 8.276754 9.015608 
1 1 1   25    5   29 o   18.921   4.9515   4.1516   2.4325   3.2034   3.0737   5.7406   3.9792   16.986   6.4866   20.857   7.4830 -3.870565 9.903082 
1 1 1   25    5   30 o   39.252   4.1021   18.204   3.1858   17.618   4.1951   19.002   4.8966   38.937   5.3871   39.567   6.1877 -0.6297913 8.204176 
1 1 1   25    6    0 o   30.907   4.0474   10.688   3.1948   10.688   3.1948   10.688   3.1948   30.907   5.7239   30.907   5.7239 -0.000000 0.000000 
1 1 1   25    6    1 o   27.786   4.1435   8.5946   2.2279   9.4196   3.0563   7.6593   3.2545   29.428   5.3941   26.145   6.2910 3.283512 8.286915 
1 1 1   25    6    2 o   24.357   4.3070   6.6119   2.0886   6.7574   3.0906   6.4896   2.8336   24.553   6.2707   24.161   5.9058 0.3923492 8.613949 
1 1 1   25    6    3 f   27.424   4.6109   8.5153   2.4491   8.7281   3.1277   8.1781   3.9375   28.149   5.7544   26.699   7.2061 1.450525 9.221808 
1 1 1   25    6    4 o   36.686   3.6434   13.607   2.6028   11.681   3.2573   17.010   4.3289   33.347   4.8840   40.025   5.4078 -6.678368 7.286851 
1 1 1   25    6    5 o   74.337   2.7325   57.144   4.0123   56.244   6.1438   57.813   5.2982   73.635   4.1718   75.039   3.5303 -1.403893 5.465047 
1 1 1   25    6    6 o   19.113   4.9302   3.1504   2.2936   5.1743   4.2027   2.2919   2.7372   21.949   7.7086   16.276   6.1487 5.672438 9.860449 
1 1 1   25    6    7 o   20.895   5.1321   4.7014   2.6161   3.6591   4.3504   5.2917   3.2743   20.021   7.6963   21.768   6.7913 -1.747061 10.26422 
1 1 1   25    6    8 o   12.989   3.9475  -1.2148   2.1080  -5.1296   3.1386   2.0026   2.8454   10.024   4.8814   15.954   6.2052 -5.929152 7.895097 
1 1 1   25    6    9 o   20.498   5.1657   4.2849   2.7003   5.4990   3.9113   3.1791   3.7327   22.247   7.4559   18.750   7.1517 3.496584 10.33134 
1 1 1   25    6   10 o   23.438   5.2019   6.3355   2.6318   6.7754   3.1313   5.2772   4.8570   24.473   6.3457   22.403   8.2445 2.069902 10.40384 
1 1 1   25    6   11 o   47.651   3.1807   24.538   2.9209   28.932   3.9176   19.038   4.3831   52.959   3.6987   42.344   5.1756 10.61551 6.361382 
1 1 1   25    6   12 o   17.812   4.7076   2.9840   2.2514   3.4163   2.8952   2.3228   3.5807   18.235   6.3987   17.388   6.9066 0.8463364 9.415159 
1 1 1   25    6   13 o   13.054   3.8938   0.4621   1.7631   1.2793   2.2416  -0.8637   2.8553   13.734   5.4616   12.374   5.5515 1.359662 7.787679 
1 1 1   25    6   14 o   27.931   5.6647   9.0793   3.2473   11.326   5.3425   7.7628   4.0893   30.278   8.4851   25.583   7.5073 4.694429 11.32940 
1 1 1   25    6   15 o   26.669   4.6459   8.0103   2.4246   7.1506   3.1088   9.3450   3.8736   25.015   6.2301   28.322   6.8938 -3.307119 9.291901 
1 1 1   25    6   16 o   29.586   4.6153   10.046   2.6589   10.661   3.8364   9.4782   3.6885   30.495   6.4847   28.677   6.5689 1.817642 9.230503 
1 1 1   25    6   17 o   17.928   4.5182   3.3433   2.0796   4.1589   2.6626   2.0677   3.3299   19.307   6.1400   16.550   6.6299 2.757669 9.036339 
1 1 1   25    6   18 o   26.370   4.4725   7.7644   2.3145   6.1446   2.9878   10.195   3.6600   23.021   6.3059   29.719   6.3443 -6.698328 8.945065 
1 1 1   25    6   19 f   41.040   3.7838   15.232   2.7923   11.520   3.2035   26.972   5.6968   32.709   4.8971   49.371   5.7695 -16.66203 7.567565 
1 1 1   25    6   20 o   15.512   4.5682   1.5454   2.1462   1.9478   2.4500   0.2179   4.4496   14.983   5.7722   16.041   7.0819 -1.057734 9.136325 
1 1 1   25    6   21 o   47.860   5.5812   25.408   5.3424   25.408   5.3424  ?   ?    47.860   5.5812  ?   ?       ?      ? 
1 1 1   25    6   23 o   19.584   5.2364   4.1815   3.0140   5.9728   3.4967  -0.9963   5.9449   22.195   7.0341   16.972   7.7590 5.222273 10.47288 
1 1 1   25    6   24 o   18.310   4.6844   3.0843   2.5659   6.4438   3.4591  -1.0258   3.8260   22.825   6.9522   13.794   6.2802 9.031141 9.368794 
1 1 1   25    6   25 o   32.819   4.4441   13.522   2.6496   15.028   3.2760   10.673   4.5053   37.166   4.4072   28.472   7.7187 8.693924 8.888277 
1 1 1   25    6   26 o   20.474   4.8073   3.4360   2.2924   1.0463   2.6966   9.6639   4.3533   13.804   5.7892   27.145   7.6762 -13.34131 9.614545 
1 1 1   25    6   27 o   19.586   4.8489   4.6229   2.2633   4.5636   2.7608   4.7445   3.9523   19.405   6.2605   19.766   7.4062 -0.3609943 9.697704 
1 1 1   25    6   28 o   21.806   4.9008   6.3835   2.4412   7.1105   3.0106   4.9877   4.1716   23.827   6.2427   19.785   7.5564 4.041666 9.801561 
1 1 1   25    6   29 o   25.678   4.9887   8.1603   2.5924   6.3847   3.2542   11.244   4.2888   22.256   6.7361   29.100   7.3602 -6.843258 9.977345 
1 1 1   25    6   30 o   13.363   4.2248   0.0611   2.3160   0.6783   3.0003  -0.8490   3.6433   13.547   5.9031   13.180   6.0457 0.3668041 8.449638 
1 1 1   25    7    0 o   11.970   4.9108   1.9847   2.6688   1.9847   2.6688   1.9847   2.6688   11.970   6.9450   11.970   6.9450 -0.000000 0.000000 
1 1 1   25    7    1 o   23.699   4.2333   6.2346   2.0115   5.5311   2.7705   7.0188   2.9252   22.278   6.0589   25.119   5.9138 -2.841873 8.466607 
1 1 1   25    7    2 o   15.250   4.2958   1.3406   2.0886   2.8120   2.6366  -1.1378   3.4219   17.039   6.0934   13.461   6.0568 3.578220 8.591499 
1 1 1   25    7    3 o   22.337   4.1103   5.8381   2.2931   9.1429   2.8522  -0.2033   3.8563   29.507   4.8330   15.166   6.6497 14.34132 8.220549 
1 1 1   25    7    4 o   47.159   3.3739   23.420   3.1669   24.492   4.3435   22.203   4.6272   48.446   4.4829   45.873   5.0435 2.573097 6.747849 
1 1 1   25    7    5 o   55.611   2.8885   31.721   3.1712   34.142   4.9631   30.051   4.1225   57.262   4.3337   53.960   3.8199 3.301704 5.776929 
1 1 1   25    7    6 o   16.179   4.6553   1.3370   2.4897  -1.5174   4.0633   3.0528   3.1502   14.393   6.5311   17.966   6.6358 -3.573265 9.310699 
1 1 1   25    7    7 o   35.408   3.9358   14.254   2.5648   9.6411   3.8127   18.067   3.4663   29.117   6.6847   41.699   4.1564 -12.58119 7.871500 
1 1 1   25    7    8 o   23.144   4.6911   6.2852   2.5198   2.4257   3.9837   8.8591   3.2533   18.096   7.2506   28.193   5.9542 -10.09700 9.382118 
1 1 1   25    7    9 o   24.830   5.2447   6.6034   2.6967   5.2799   3.3057   9.2361   4.6624   21.722   6.8332   27.938   7.9582 -6.216267 10.48931 
1 1 1   25    7   10 o   30.648   4.5307   10.114   2.5462   9.2241   3.0795   12.037   4.5269   28.982   5.5116   32.313   7.1924 -3.330971 9.061330 
1 1 1   25    7   11 o   29.739   4.0735   10.285   2.3140   13.528   3.1178   6.3067   3.4528   35.989   4.3316   23.488   6.9001 12.50142 8.147042 
1 1 1   25    7   12 o   34.318   3.8107   12.785   2.4729   12.817   3.1519   12.733   3.9883   34.916   4.5135   33.719   6.1412 1.196968 7.621385 
1 1 1   25    7   13 o   33.886   4.1215   11.129   2.5118   9.1884   2.9152   16.721   4.9493   28.916   5.2328   38.855   6.3689 -9.938704 8.242905 
1 1 1   25    7   14 o   38.140   4.1489   16.321   2.9903   17.658   3.9154   14.449   4.6322   40.787   4.7998   35.492   6.7686 5.295040 8.297720 
1 1 1   25    7   15 o   43.473   3.4150   19.605   2.8673   18.324   3.5699   21.933   4.8130   41.799   4.2704   45.147   5.3303 -3.348408 6.829961 
1 1 1   25    7   16 o   20.956   4.7006   4.7773   2.4569   7.5850   3.3553   1.5316   3.6075   25.591   6.5325   16.321   6.7609 9.270464 9.401268 
1 1 1   25    7   17 o   12.954   4.0185  -0.0409   1.8632  -0.0350   2.2413  -0.0542   3.3523   11.778   5.1168   14.130   6.1976 -2.351883 8.036940 
1 1 1   25    7   18 o   21.320   4.4019   4.4283   2.0914   2.0423   2.6172   8.6440   3.4789   15.436   5.9620   27.205   6.4779 -11.76915 8.803880 
1 1 1   25    7   19 o   23.320   4.4621   4.8823   1.9920   3.0144   2.2951   10.587   4.0107   16.783   5.7114   29.857   6.8571 -13.07456 8.924141 
1 1 1   25    7   20 o   18.868   4.5174   4.1300   2.1786   5.4730   2.5835   0.8235   4.0537   21.761   5.8207   15.975   6.9099 5.785979 9.034786 
1 1 1   25    7   21 o   28.546   5.5855   10.218   3.2291   9.9847   4.0649   10.617   5.3164   28.643   7.1179   28.449   8.6097 0.1941757 11.17099 
1 1 1   25    7   22 o   16.810   6.4940   2.6458   3.1054   2.6458   3.1054  ?   ?    16.810   6.4940  ?   ?       ?      ? 
1 1 1   25    7   23 o   31.706   7.2571   12.399   4.5046   12.399   4.5046  ?   ?    31.706   7.2571  ?   ?       ?      ? 
1 1 1   25    7   24 o   19.233   5.2174   4.1314   2.8329   4.8335   3.5836   2.9617   4.6254   20.095   7.1121   18.371   7.6357 1.723318 10.43489 
1 1 1   25    7   25 o   22.670   5.7398   6.5027   3.3324   4.4739   4.4081   9.2083   5.0907   19.676   7.7089   25.664   8.5061 -5.988293 11.47958 
1 1 1   25    7   26 f   17.084   4.6935   1.0744   2.8152  -4.6510   4.0613   6.3704   3.9060   11.827   5.7097   22.341   7.4509 -10.51346 9.387026 
1 1 1   25    7   27 o   28.044   5.4932   10.748   3.2144   9.5116   4.6554   11.875   4.4438   26.077   8.0903   30.011   7.4329 -3.933420 10.98641 
1 1 1   25    7   28 o   24.198   5.5593   7.4720   2.9531   5.6743   3.5999   11.171   5.1638   20.820   7.1513   27.577   8.5136 -6.756632 11.11856 
1 1 1   25    7   29 o   12.172   3.9818  -1.7067   2.3661   0.0439   3.1367  -4.0179   3.6042   13.213   5.8760   11.132   5.3750 2.081516 7.963554 
1 1 1   25    7   30 o   39.618   4.3801   19.570   3.2982   21.527   4.4280   17.131   4.9433   43.132   5.1330   36.104   7.0989 7.028748 8.760290 
1 1 1   25    8    0 o   17.821   5.9987   4.9968   3.4264   4.9968   3.4264   4.9968   3.4264   17.821   8.4834   17.821   8.4834 -0.000000 0.000000 
1 1 1   25    8    1 o   16.698   4.4716   2.4386   2.0578   3.1625   2.5334   1.0347   3.5279   17.558   6.0006   15.838   6.6311 1.719251 8.943125 
1 1 1   25    8    2 o   52.019   3.1581   27.420   3.1692   25.297   3.9293   31.373   5.3608   49.449   3.9731   54.589   4.9102 -5.140560 6.316288 
1 1 1   25    8    3 o   51.778   3.3327   27.946   3.4378   26.179   4.6195   30.139   5.1466   50.003   4.6193   53.553   4.8052 -3.549679 6.665396 
1 1 1   25    8    4 o   13.061   3.9460  -0.0315   1.9043  -1.7208   2.8555   1.3215   2.5555   11.656   5.3489   14.467   5.8028 -2.811067 7.892004 
1 1 1   25    8    5 o   31.335   4.2083   10.678   2.5494   6.7818   3.4327   15.471   3.8070   24.387   6.7908   38.283   4.9722 -13.89599 8.416571 
1 1 1   25    8    6 o   43.565   3.1727   20.062   2.7287   17.861   4.0357   21.916   3.7036   41.154   4.9031   45.975   4.0279 -4.820484 6.345425 
1 1 1   25    8    7 o   31.736   4.2378   11.357   2.5523   9.6711   4.0096   12.506   3.3093   29.004   6.9852   34.469   4.8005 -5.464859 8.475663 
1 1 1   25    8    8 o   27.693   4.6217   8.4404   2.4865   10.407   3.9538   7.1540   3.1981   30.244   6.7134   25.143   6.3537 5.101265 9.243350 
1 1 1   25    8    9 o   19.406   4.9242   3.6749   2.3150   3.3080   2.8124   4.4460   4.0769   18.018   6.3081   20.793   7.5630 -2.774939 9.848364 
1 1 1   25    8   10 o   24.322   4.6263   7.2023   2.4894   9.6111   3.1499   3.1948   4.0629   29.562   5.5324   19.082   7.4164 10.47968 9.252592 
1 1 1   25    8   11 f   22.792   4.2851   5.9523   2.2075   9.0565   3.0068   2.3225   3.2513   28.671   5.4405   16.913   6.6218 11.75796 8.570192 
1 1 1   25    8   12 o   49.116   2.9691   25.122   2.8807   24.481   3.7708   26.019   4.4643   48.525   3.8855   49.708   4.4905 -1.183445 5.938148 
1 1 1   25    8   13 o   19.980   4.7806   4.4750   2.4919   6.2630   2.9757   0.2787   4.5588   23.408   6.2405   16.552   7.2438 6.856411 9.561248 
1 1 1   25    8   14 o   38.615   3.4016   15.954   2.5812   16.636   3.4037   15.031   3.9600   39.830   4.2727   37.399   5.2942 2.431023 6.803283 
1 1 1   25    8   15 o   12.991   3.9880   0.0769   1.9006   0.7215   2.3638  -1.1016   3.1965   13.110   5.4543   12.872   5.8194 0.2375898 7.975910 
1 1 1   25    8   16 o   18.019   4.6100   3.3526   2.1649   4.1766   2.6772   1.7955   3.6802   19.342   6.1574   16.696   6.8625 2.646439 9.219923 
1 1 1   25    8   17 o   16.279   4.6089   2.0049   2.2797   1.5997   3.1782   2.4343   3.2719   15.664   6.3976   16.894   6.6361 -1.229408 9.217710 
1 1 1   25    8   18 o   16.601   4.4055   2.6147   2.0279   3.4839   2.6111   1.2935   3.2192   17.900   6.0919   15.302   6.3657 2.597955 8.810981 
1 1 1   25    8   19 o   38.076   3.5878   14.793   2.6138   12.657   3.1828   19.218   4.5809   34.365   4.6309   41.787   5.4812 -7.422550 7.175578 
1 1 1   25    8   20 o   32.529   4.2473   12.168   2.6781   10.299   3.8526   13.915   3.7255   29.417   6.6965   35.640   5.2266 -6.222815 8.494684 
1 1 1   25    8   21 o   22.965   5.0673   6.0281   2.6385   8.9177   4.0725   3.9379   3.4637   26.890   7.3604   19.041   6.9666 7.849272 10.13455 
1 1 1   25    8   22 o   36.876   4.5183   15.393   3.1976   13.936   4.0791   17.716   5.1503   35.240   5.7875   38.512   6.9400 -3.271759 9.036525 
1 1 1   25    8   23 o   28.535   6.1796   9.7898   3.2254   8.9458   3.5492   13.792   7.7291   27.191   6.5867   29.880   10.458 -2.688766 12.35914 
1 1 1   25    8   24 o   23.883   5.0627   6.9757   2.5029   6.2942   3.0693   8.3284   4.3241   22.652   6.4584   25.113   7.7983 -2.460564 10.12543 
1 1 1   25    8   25 o   20.730   4.7924   5.4175   2.7714   8.3092   3.3639  -0.6925   4.8898   25.992   6.4850   15.468   7.0578 10.52375 9.584737 
1 1 1   25    8   26 o   29.326   5.3551   10.857   3.0333   10.111   3.7100   12.361   5.2682   28.679   6.6007   29.973   8.4343 -1.294106 10.71014 
1 1 1   25    8   27 o   26.040   5.8814   9.5395   3.4505   7.7304   4.5376   12.020   5.3133   23.437   8.0307   28.643   8.5950 -5.205816 11.76289 
1 1 1   25    8   28 o   20.234   5.8369   5.1336   3.8083   3.1349   6.0683   6.4322   4.8916   18.870   8.3072   21.598   8.2018 -2.728029 11.67382 
1 1 1   25    8   29 o   19.121   5.4265   4.3575   3.3425   0.7921   5.9440   6.0063   4.0421   17.111   7.8005   21.131   7.5458 -4.019371 10.85300 
1 1 1   25    9    0 o   17.914   6.2635   5.1442   3.7790   5.1442   3.7790   5.1442   3.7790   17.914   8.8579   17.914   8.8579 -0.000000 0.000000 
1 1 1   25    9    1 o   34.441   4.3751   13.150   2.9036   16.518   4.1592   9.9476   4.0554   39.431   5.2740   29.450   6.9823 9.980835 8.750298 
1 1 1   25    9    2 f   24.158   4.4732   6.6147   2.2039   5.5920   3.1699   7.5716   3.0661   22.296   6.6282   26.020   6.0088 -3.723925 8.946411 
1 1 1   25    9    3 f   20.761   4.6073   4.6937   2.1611   5.8905   3.1307   3.6042   2.9870   22.834   6.5266   18.689   6.5049 4.145222 9.214687 
1 1 1   25    9    4 f   44.163   3.2138   20.597   2.8095   18.542   4.1285   22.370   3.8342   41.921   4.9242   46.405   4.1312 -4.484547 6.427648 
1 1 1   25    9    5 o   48.559   2.7425   23.615   2.6209   19.571   3.3775   29.737   4.1553   43.498   3.8824   53.621   3.8747 -10.12331 5.485071 
1 1 1   25    9    6 o   45.518   3.2694   21.980   2.9079   20.355   4.5158   23.131   3.8009   43.807   5.1542   47.229   4.0239 -3.422356 6.538870 
1 1 1   25    9    7 o   38.895   4.2161   17.869   2.8882   12.287   4.7099   21.234   3.6565   32.547   7.4008   45.243   4.0409 -12.69666 8.432161 
1 1 1   25    9    8 o   17.255   4.4499   2.8442   1.9727   2.8705   2.5486   2.8048   3.1158   16.990   5.9993   17.521   6.5737 -0.5305290 8.899756 
1 1 1   25    9    9 o   13.797   4.3070  -0.3187   2.0476  -0.5951   2.3735   0.4857   4.0491   11.532   5.1215   16.062   6.9262 -4.529618 8.614064 
1 1 1   25    9   10 o   33.454   4.1769   11.682   2.5656   10.528   3.0847   14.271   4.6209   31.520   4.8932   35.387   6.7707 -3.866686 8.353743 
1 1 1   25    9   11 o   21.222   4.1969   5.0709   2.0816   7.8928   2.8223   1.7044   3.0827   26.656   5.4819   15.788   6.3564 10.86843 8.393731 
1 1 1   25    9   12 o   43.405   3.5943   20.028   3.0132   19.705   3.7931   20.580   4.9605   43.294   4.3807   43.516   5.6995 -0.2223015 7.188526 
1 1 1   25    9   13 o   53.249   3.4641   30.054   3.6659   29.185   4.8903   31.169   5.5388   52.529   4.6548   53.969   5.1315 -1.439610 6.928155 
1 1 1   25    9   14 o   22.616   4.5197   5.6806   2.1131   4.7457   2.7330   7.0703   3.3320   20.517   6.1658   24.715   6.6102 -4.197077 9.039459 
1 1 1   25    9   15 o   26.239   4.3521   8.0815   2.2374   9.1061   2.9137   6.6091   3.4928   28.711   5.2711   23.767   6.9266 4.943136 8.704137 
1 1 1   25    9   16 o   37.050   3.7693   15.325   2.5938   16.287   3.2998   13.770   4.1958   39.341   4.1939   34.759   6.2642 4.581570 7.538558 
1 1 1   25    9   17 o   14.087   4.2289   0.2180   2.1562  -1.5203   2.9920   2.0962   3.1101   11.980   5.4884   16.194   6.4353 -4.213436 8.457854 
1 1 1   25    9   18 o   32.723   4.3817   12.666   2.5811   13.513   3.1423   10.908   4.5256   35.643   4.4081   29.804   7.5740 5.838097 8.763361 
1 1 1   25    9   19 o   27.388   4.6506   8.7077   2.3744   8.4225   2.8529   9.3504   4.2832   27.315   5.4148   27.461   7.5624 -0.1461887 9.301105 
1 1 1   25    9   20 o   18.451   4.9943   3.4080   2.5498   3.7095   3.9704   3.1963   3.3264   19.056   7.3468   17.846   6.7674 1.209398 9.988650 
1 1 1   25    9   21 o   18.000   4.6790   3.3089   2.2178   2.5332   2.9616   4.2992   3.3466   16.489   6.3476   19.511   6.8761 -3.022352 9.358081 
1 1 1   25    9   22 o   52.781   3.8041   33.177   3.5226   37.311   4.2953   24.685   6.1561   59.634   3.6013   45.928   6.7019 13.70675 7.608231 
1 1 1   25    9   23 o   20.204   4.2926   5.2242   2.5440   8.3528   2.8814  -5.8371   5.4179   26.865   5.5516   13.543   6.5486 13.32151 8.585161 
1 1 1   25    9   24 o   23.429   5.4484   7.7275   3.0897   8.9545   3.4971   3.3622   6.5961   26.950   6.5442   19.907   8.7130 7.042919 10.89688 
1 1 1   25    9   25 o   16.524   4.6252   2.3762   2.4241   4.0374   3.0798  -0.3282   3.9298   18.634   6.5934   14.415   6.4881 4.218426 9.250378 
1 1 1   25    9   26 o   31.008   4.6547   12.243   2.8234   14.550   3.7400   9.1863   4.3052   35.854   5.2156   26.161   7.7112 9.692667 9.309387 
1 1 1   25    9   27 o   17.920   4.7732   3.1867   2.4027   1.1531   3.1170   6.1648   3.7719   14.332   6.1255   21.509   7.3219 -7.176703 9.546306 
1 1 1   25    9   28 o   22.097   5.2624   6.6639   2.7492   7.1948   3.3174   5.5001   4.9121   23.646   6.7055   20.547   8.1120 3.098597 10.52470 
1 1 1   25    9   29 o   15.907   4.8321   0.6144   2.9018  -2.5194   3.8306   4.8343   4.4451   12.339   5.8297   19.475   7.7079 -7.135648 9.664207 
1 1 1   25   10    0 o   17.921   6.7198   5.2479   4.5309   5.2479   4.5309   5.2479   4.5309   17.921   9.5032   17.921   9.5032 -0.000000 0.000000 
1 1 1   25   10    1 o   21.943   5.0724   5.0956   2.3729   6.0144   4.5143   4.7448   2.7894   23.212   8.0047   20.674   6.2324 2.537777 10.14485 
1 1 1   25   10    2 o   30.854   5.1185   10.695   2.8107   11.042   5.6962   10.583   3.2315   30.104   8.8687   31.603   5.1127 -1.498838 10.23690 
1 1 1   25   10    3 o   18.841   4.6785   3.6470   2.1855   3.7074   2.9869   3.5774   3.2063   18.859   6.5105   18.822   6.7207 0.3691292E-01 9.357025 
1 1 1   25   10    4 f   15.534   4.4598   1.5863   1.9264   1.8082   2.1853   0.8125   4.0799   14.601   5.5000   16.467   7.0220 -1.865548 8.919576 
1 1 1   25   10    5 o   54.489   2.9484   30.837   3.1535   30.696   4.0868   31.045   4.9579   54.535   3.7470   54.443   4.5533 0.9257126E-01 5.896785 
1 1 1   25   10    6 o   41.209   3.8172   18.007   3.1352   16.194   4.2608   20.146   4.6297   38.926   5.4730   43.492   5.3225 -4.566296 7.634313 
1 1 1   25   10    7 o   39.734   3.4967   16.720   2.7642   16.310   4.0887   17.066   3.7514   39.161   5.2203   40.306   4.6536 -1.145180 6.993408 
1 1 1   25   10    8 o   23.731   4.4516   6.6062   2.3567   9.5144   3.1430   2.8711   3.5620   29.383   5.5509   18.079   6.9610 11.30439 8.903236 
1 1 1   25   10    9 o   59.995   3.2309   39.131   3.6515   42.420   4.5981   33.516   6.0083   64.098   3.5868   55.891   5.3750 8.206818 6.461857 
1 1 1   25   10   10 o   32.242   4.4431   12.727   2.6317   15.263   3.2994   8.2920   4.3634   38.139   4.3255   26.344   7.7625 11.79488 8.886260 
1 1 1   25   10   11 o   22.349   4.5514   5.7980   2.1706   6.5977   2.8585   4.7087   3.3360   24.121   5.9536   20.577   6.8858 3.543783 9.102723 
1 1 1   25   10   12 o   78.620   3.0458   64.853   4.7804   64.686   6.5641   65.042   6.9757   78.624   4.1743   78.615   4.4366 0.9124756E-02 6.091680 
1 1 1   25   10   13 o   59.948   2.7530   37.237   3.2904   33.451   4.5039   41.571   4.8188   56.644   3.9757   63.252   3.8092 -6.608063 5.505999 
1 1 1   25   10   14 o   16.123   4.5378   1.9051   2.2390   2.8621   2.9356   0.5742   3.4619   17.234   6.3977   15.012   6.4370 2.222569 9.075546 
1 1 1   25   10   15 o   18.597   4.5813   3.6679   2.0397   3.6036   2.5494   3.7822   3.4001   18.172   6.0195   19.021   6.9079 -0.8484097 9.162601 
1 1 1   25   10   16 o   15.322   4.2406   1.7241   2.0220   3.1770   2.5116  -0.9516   3.4084   17.293   5.9701   13.351   6.0239 3.942696 8.481111 
1 1 1   25   10   17 o   43.266   4.0391   20.737   3.4848   21.684   4.8385   19.716   5.0232   44.488   5.4380   42.044   5.9738 2.444893 8.078254 
1 1 1   25   10   18 o   19.455   4.8282   3.6747   2.1815   2.6284   2.6018   6.1510   4.0026   16.313   6.0295   22.597   7.5425 -6.283730 9.656315 
1 1 1   25   10   19 o   37.343   3.8056   15.480   2.7858   16.136   3.6620   14.579   4.2919   38.679   4.7339   36.007   5.9598 2.671814 7.611124 
1 1 1   25   10   20 o   13.973   4.2636  -0.9204   2.4319   2.6521   3.3564  -4.8690   3.5286   17.108   6.7209   10.838   5.2483 6.269184 8.527267 
1 1 1   25   10   21 o   16.930   4.6187   2.6097   2.1741   2.0146   2.7937   3.5234   3.4620   15.490   6.1169   18.370   6.9220 -2.879860 9.237446 
1 1 1   25   10   22 o   18.237   4.8661   3.5631   2.3247   3.9317   2.7243   2.5758   4.4587   18.514   6.2226   17.960   7.4829 0.5538311 9.732121 
1 1 1   25   10   23 o   32.674   3.5910   11.868   2.3428   10.997   3.2549   12.804   3.3749   31.359   5.1898   33.990   4.9646 -2.630861 7.182035 
1 1 1   25   10   24 o   19.118   5.0124   2.1341   3.1300  -3.9486   4.3210   8.8497   4.5402   12.623   6.0435   25.613   7.9983 -12.98955 10.02484 
1 1 1   25   10   25 o   23.175   4.6263   6.4579   2.2493   8.3167   3.4275   5.0520   2.9809   25.969   6.5867   20.380   6.4983 5.588739 9.252654 
1 1 1   25   10   26 f   17.734   4.5954   3.5587   2.2211   5.0586   3.0782   1.9295   3.2081   20.047   6.6143   15.422   6.3813 4.625607 9.190757 
1 1 1   25   10   27 o   10.908   3.6163  -2.1477   2.0462  -4.6335   3.2708  -0.5492   2.6229   10.153   4.9511   11.663   5.2722 -1.509561 7.232540 
1 1 1   25   10   28 o   50.823   3.6485   29.580   3.6962   31.783   5.2020   27.334   5.2528   53.047   4.9032   48.599   5.4042 4.447865 7.297075 
1 1 1   25   10   29 o   11.951   3.9005  -1.1033   2.1408  -0.7662   3.3775  -1.3298   2.7679   12.748   5.8364   11.153   5.1759 1.595036 7.800910 
1 1 1   25   11    0 o   13.199   5.1710   2.6449   2.7907   2.6449   2.7907   2.6449   2.7907   13.199   7.3129   13.199   7.3129 -0.000000 0.000000 
1 1 1   25   11    1 o   53.746   4.3130   32.219   4.2329   28.770   7.4323   33.875   5.1496   50.607   7.3431   56.884   4.5264 -6.276966 8.626087 
1 1 1   25   11    2 o   63.276   2.8857   40.823   3.6187   47.803   5.5831   35.767   4.7519   67.837   4.1151   58.715   4.0466 9.122505 5.771380 
1 1 1   25   11    3 o   28.860   4.3095   9.1059   2.4620   11.709   3.6411   6.9138   3.3417   33.088   5.5023   24.632   6.6341 8.455112 8.618931 
1 1 1   25   11    4 o   26.268   5.5058   8.0873   3.0974   7.8381   4.3252   8.3495   4.4376   25.885   7.7521   26.651   7.8204 -0.7657814 11.01154 
1 1 1   25   11    5 o   18.288   4.2704   3.4849   2.0058   5.2871   2.5727   0.6911   3.2031   21.758   5.8033   14.818   6.2665 6.939958 8.540887 
1 1 1   25   11    6 o   19.793   4.8410   4.0743   2.3399   5.0856   3.4758   3.2361   3.1643   21.384   7.0286   18.202   6.6588 3.181946 9.681952 
1 1 1   25   11    7 o   17.772   4.7995   2.7958   2.3709   3.3358   3.4972   2.3365   3.2252   18.643   6.9705   16.900   6.5996 1.742924 9.599080 
1 1 1   25   11    8 o   61.698   3.0208   39.738   3.5938   39.395   4.5181   40.328   5.9297   61.706   3.6610   61.690   4.8060 0.1600266E-01 6.041558 
1 1 1   25   11    9 o   23.016   4.8296   5.8830   2.2500   5.4888   2.7001   6.7786   4.0698   22.013   5.9790   24.018   7.5863 -2.004681 9.659197 
1 1 1   25   11   10 o   17.882   4.4014   2.7305   2.0103   0.9184   2.5868   5.4939   3.1945   13.850   5.7305   21.915   6.6823 -8.065385 8.802884 
1 1 1   25   11   11 o   24.154   4.9606   6.2053   2.4695   4.6011   3.0406   9.3140   4.2328   20.303   6.5720   28.004   7.4324 -7.701015 9.921270 
1 1 1   25   11   12 o   15.324   4.2945   0.9823   2.1903   3.5979   2.9897  -2.0481   3.2181   18.511   6.5016   12.136   5.6125 6.374692 8.589016 
1 1 1   25   11   13 o   37.677   3.4618   15.099   2.6012   14.561   3.5262   15.742   3.8528   37.005   4.7646   38.348   5.0235 -1.343582 6.923597 
1 1 1   25   11   14 o   16.518   4.4099   1.8454   2.0463   0.1690   2.6069   4.5368   3.3031   12.870   5.5537   20.167   6.8517 -7.296764 8.819843 
1 1 1   25   11   15 o   62.541   2.8744   40.526   3.5651   36.822   4.6848   45.623   5.4953   59.276   3.9516   65.806   4.1754 -6.530117 5.748854 
1 1 1   25   11   16 o   17.312   4.5653   2.9755   2.1114   3.2631   2.7344   2.5509   3.3228   17.574   6.2133   17.050   6.6904 0.5240402 9.130544 
1 1 1   25   11   17 o   18.455   4.8459   3.2290   2.2558   2.4953   2.7295   4.8103   4.0070   16.244   6.1390   20.665   7.4997 -4.421047 9.691856 
1 1 1   25   11   18 o   32.940   4.9494   13.025   3.1678   11.020   4.4273   15.129   4.5345   29.924   7.4237   35.956   6.5480 -6.031462 9.898888 
1 1 1   25   11   19 o   23.667   4.7305   7.1810   2.4798   3.8022   4.2669   8.9042   3.0472   19.397   7.5876   27.937   5.6513 -8.539537 9.460917 
1 1 1   25   11   20 o   14.796   3.7605  -0.0032   1.9627  -5.7526   2.8840   4.9569   2.6787   8.9627   4.4224   20.628   6.0833 -11.66566 7.520910 
1 1 1   25   11   21 o   15.948   4.4657   2.0071   2.3105   3.7415   2.6330  -3.8011   4.8185   18.181   6.1174   13.715   6.5074 4.465686 8.931321 
1 1 1   25   11   22 o   60.408   3.5274   40.383   3.9132   40.584   4.7198   39.940   6.9990   61.838   3.8162   58.979   5.9335 2.859356 7.054798 
1 1 1   25   11   23 o   23.087   4.4345   6.4631   2.1445   4.8275   2.9590   8.2728   3.1125   19.932   6.4850   26.243   6.0500 -6.310698 8.868925 
1 1 1   25   11   24 o   35.319   3.6451   14.000   2.5575   12.669   3.6808   15.243   3.5562   33.426   5.5059   37.212   4.7784 -3.785954 7.290234 
1 1 1   25   11   25 o   17.036   4.8985   2.7759   2.5306   3.2972   2.9886   1.4551   4.7569   17.262   6.4458   16.810   7.3779 0.4519291 9.796988 
1 1 1   25   11   26 o   41.143   4.1227   20.196   3.2271   24.656   4.5942   15.853   4.5340   46.698   4.9190   35.588   6.6174 11.11028 8.245417 
1 1 1   25   11   27 o   20.234   4.7200   5.1559   2.3169   6.8452   3.2234   3.3504   3.3324   23.115   6.6276   17.353   6.7223 5.761189 9.440031 
1 1 1   25   11   28 o   32.371   4.7033   12.999   3.0192   19.237   4.5785   8.2001   4.0160   40.360   5.6721   24.382   7.5042 15.97794 9.406633 
1 1 1   25   12    0 o   16.394   6.1792   4.3265   3.8463   4.3265   3.8463   4.3265   3.8463   16.394   8.7387   16.394   8.7387 -0.000000 0.000000 
1 1 1   25   12    1 o   41.820   3.5175   17.446   2.8083   15.168   3.4128   22.225   4.9423   38.053   4.4843   45.588   5.4206 -7.535656 7.035011 
1 1 1   25   12    2 o   49.584   3.1853   24.936   3.0897   21.974   3.9052   29.892   5.0519   45.899   4.2541   53.269   4.7420 -7.369511 6.370539 
1 1 1   25   12    3 o   28.312   4.9354   9.6352   2.8517   6.4923   4.3552   11.994   3.7730   23.767   7.8676   32.857   5.9611 -9.089863 9.870887 
1 1 1   25   12    4 o   63.000   3.0487   41.918   3.7656   39.007   5.8016   44.038   4.9499   60.780   4.7726   65.219   3.7948 -4.438732 6.097376 
1 1 1   25   12    5 o   46.579   5.3812   26.628   3.7703   22.060   8.1524   27.871   4.2524   41.452   9.9458   51.705   4.1122 -10.25307 10.76241 
1 1 1   25   12    6 o   38.150   5.9987   18.221   3.5478   16.204   8.6270   18.631   3.8922   34.286   11.067   42.014   4.6321 -7.728104 11.99748 
1 1 1   25   12    7 f   27.212   4.6752   8.6157   2.5396   10.032   3.5264   7.0893   3.6603   29.796   6.1276   24.628   7.0627 5.168434 9.350421 
1 1 1   25   12    8 o   26.426   4.7839   7.5007   2.3239   6.7011   2.7148   9.6931   4.4954   24.431   5.6621   28.422   7.7125 -3.990974 9.567776 
1 1 1   25   12    9 o   20.855   4.7274   5.1349   2.3473   6.4448   2.7864   1.9336   4.3561   23.870   5.8697   17.840   7.4123 6.029694 9.454899 
1 1 1   25   12   10 o   17.304   4.4459   2.5267   2.0659   0.8579   2.7413   4.7204   3.1430   14.067   5.8646   20.541   6.6837 -6.473145 8.891838 
1 1 1   25   12   11 o   42.897   3.8528   19.374   3.2486   17.250   4.1526   22.725   5.2154   40.100   5.1777   45.694   5.7068 -5.593792 7.705628 
1 1 1   25   12   12 o   16.801   4.4558   2.3786   1.9398   1.6918   2.3735   3.7600   3.3661   14.583   5.6683   19.019   6.8765 -4.435899 8.911592 
1 1 1   25   12   13 o   20.670   4.1784   4.8988   2.0960   7.6780   2.7560   1.0860   3.2280   26.194   5.4419   15.145   6.3421 11.04899 8.356845 
1 1 1   25   12   14 o   39.573   3.4413   16.790   2.7224   16.526   3.7823   17.074   3.9215   39.279   4.8147   39.867   4.9183 -0.5879402 6.882620 
1 1 1   25   12   15 o   45.890   3.1601   22.487   2.8862   24.420   4.0332   20.458   4.1320   48.083   4.1940   43.696   4.7280 4.386688 6.320126 
1 1 1   25   12   16 o   45.598   3.5529   23.066   2.9790   24.115   3.6358   20.923   5.1961   47.976   3.7892   43.220   6.0113 4.756428 7.105869 
1 1 1   25   12   17 o   27.164   5.4922   8.3360   2.7332   7.5293   3.0881   11.253   5.8720   25.382   6.1411   28.946   9.1074 -3.564493 10.98444 
1 1 1   25   12   18 o   21.327   4.5904   5.7634   2.4821   0.2449   4.5914   8.0419   2.9503   16.198   7.1673   26.456   5.7372 -10.25788 9.180711 
1 1 1   25   12   19 o   17.851   4.8531   3.0535   2.2983   3.4097   4.1663   2.8977   2.7556   18.836   7.4600   16.867   6.2096 1.969204 9.706179 
1 1 1   25   12   20 o   51.205   3.0258   28.340   3.0440   33.513   4.2601   22.943   4.3511   56.402   3.7766   46.008   4.7286 10.39339 6.051648 
1 1 1   25   12   21 o   22.747   5.2619   5.4990   2.5555   3.9126   2.9994   9.6997   4.8809   18.525   6.5117   26.968   8.2672 -8.443739 10.52374 
1 1 1   25   12   22 o   13.231   4.0056   0.5137   1.9238   1.4207   2.6567  -0.4861   2.7895   14.232   5.8371   12.230   5.4870 2.002278 8.011182 
1 1 1   25   12   23 o   19.306   4.3118   4.2782   2.0340   6.6259   2.8591   1.8723   2.8944   23.439   6.0570   15.172   6.1382 8.267246 8.623504 
1 1 1   25   12   24 o   14.176   4.1692   1.1625   2.0026  -0.1339   3.0479   2.1472   2.6564   13.079   5.8066   15.273   5.9843 -2.194372 8.338380 
1 1 1   25   12   25 o   22.364   4.6255   6.9196   2.7150   10.180   3.3307   0.4640   4.6869   28.990   5.9490   15.738   7.0845 13.25204 9.251000 
1 1 1   25   12   26 o   13.939   4.4546  -0.8781   2.4943  -2.3664   3.0356   2.2152   4.3765   11.021   5.2012   16.857   7.2333 -5.835751 8.909181 
1 1 1   25   12   27 o   11.793   3.8930  -1.4214   2.0474  -1.2428   3.8049  -1.4942   2.4290   13.236   6.1141   10.350   4.8207 2.885988 7.786019 
1 1 1   25   12   28 o   33.510   4.9641   14.712   3.2091   15.466   4.7731   14.090   4.3352   34.059   7.2262   32.962   6.8081 1.097244 9.928174 
1 1 1   25   13    0 o   30.305   4.8881   10.920   3.6451   10.920   3.6451   10.920   3.6451   30.305   6.9128   30.305   6.9128 -0.000000 0.000000 
1 1 1   25   13    1 o   20.717   4.9416   4.7338   2.4303   5.0062   3.4601   4.4686   3.4143   21.164   7.0127   20.270   6.9643 0.8941917 9.883261 
1 1 1   25   13    2 o   29.201   4.7454   9.9881   2.7077   11.087   3.5963   8.5504   4.1143   31.503   5.9257   26.900   7.4136 4.603050 9.490847 
1 1 1   25   13    3 o   24.005   4.1663   7.0887   2.2709   10.143   2.8659   1.9339   3.7228   30.996   4.6230   17.015   6.9325 13.98125 8.332520 
1 1 1   25   13    4 o   52.274   3.1058   28.105   3.1841   25.769   4.0582   31.846   5.1358   49.680   4.0843   54.868   4.6801 -5.187332 6.211675 
1 1 1   25   13    5 o   29.757   6.2446   9.6947   3.5999   14.931   7.1346   7.9064   4.1696   33.726   9.9223   25.789   7.5847 7.937185 12.48916 
1 1 1   25   13    6 o   25.633   5.7704   8.2838   3.3201   4.7681   6.7919   9.3877   3.8058   22.820   9.3417   28.446   6.7767 -5.625298 11.54085 
1 1 1   25   13    7 o   42.189   5.7015   23.944   3.6554   16.268   8.0665   25.928   4.1006   34.573   10.634   49.806   4.1165 -15.23362 11.40310 
1 1 1   25   13    8 o   24.578   5.2724   7.0660   2.8732   8.7990   4.0988   5.3920   4.0286   27.258   7.3501   21.899   7.5610 5.358702 10.54479 
1 1 1   25   13    9 o   20.151   5.3025   4.1640   2.8651   4.5529   3.8341   3.6721   4.3116   20.567   7.3487   19.736   7.6462 0.8306389 10.60507 
1 1 1   25   13   10 o   39.538   4.0046   17.710   2.8006   18.750   3.4144   15.571   4.8960   42.366   4.0296   36.711   6.9217 5.654488 8.009199 
1 1 1   25   13   11 o   22.698   4.5946   5.9512   2.1897   5.9275   3.0130   5.9778   3.1876   22.677   6.3776   22.719   6.6157 -0.4187202E-01 9.189215 
1 1 1   25   13   12 o   24.826   4.2933   6.9917   2.0744   6.6955   2.6488   7.4616   3.3358   24.365   5.5568   25.288   6.5462 -0.9232521 8.586683 
1 1 1   25   13   13 o   50.230   2.8522   26.292   2.8473   24.745   3.7807   28.318   4.3278   48.622   3.8878   51.838   4.1744 -3.215397 5.704432 
1 1 1   25   13   14 o   24.939   4.5467   6.9686   2.3560   4.3785   3.1033   10.493   3.6198   19.707   6.6413   30.171   6.2116 -10.46350 9.093445 
1 1 1   25   13   15 o   21.737   5.0034   5.6560   2.5609   6.7655   3.3200   4.0259   4.0242   23.859   6.6896   19.616   7.4420 4.243465 10.00675 
1 1 1   25   13   16 o   22.781   5.1354   6.2127   2.6219   5.6236   3.5115   6.9548   3.9415   21.745   7.0646   23.817   7.4554 -2.072186 10.27088 
1 1 1   25   13   17 o   36.671   4.1395   14.845   2.8988   11.091   3.8279   19.891   4.4387   30.728   6.4358   42.614   5.2080 -11.88613 8.279047 
1 1 1   25   13   18 o   18.145   6.2840   0.0000   0.0000  ?   ?    3.6302   2.7846  ?   ?    18.145   6.2840      ?      ? 
1 1 1   25   13   19 o   23.671   5.0150   7.5713   2.7403   2.5479   5.6056   9.1487   3.1412   19.161   8.2027   28.182   5.7721 -9.021149 10.03004 
1 1 1   25   13   20 o   14.662   4.3131   0.9921   2.2638   2.8366   2.6310  -4.2677   4.4429   16.518   6.0689   12.806   6.1303 3.711691 8.626290 
1 1 1   25   13   21 o   15.978   4.6540   1.8643   2.5014   3.3431   2.9586  -1.8426   4.6841   17.473   6.4341   14.484   6.7261 2.988653 9.307972 
1 1 1   25   13   22 o   25.721   4.6528   8.1912   2.4073   7.6771   3.3670   8.7288   3.4430   24.828   6.6468   26.615   6.5125 -1.787437 9.305533 
1 1 1   25   13   23 o   16.967   4.3203   2.9468   1.9796   1.1993   2.8092   4.6706   2.7900   14.194   5.9284   19.739   6.2860 -5.544621 8.640549 
1 1 1   25   13   24 o   32.347   4.3260   12.370   2.6522   14.171   4.2339   11.206   3.4026   33.965   6.4656   30.730   5.7493 3.235298 8.652064 
1 1 1   25   13   25 o   35.000   4.3891   15.022   2.9553   17.981   4.1659   12.024   4.1930   39.544   5.2674   30.457   7.0223 9.086147 8.778268 
1 1 1   25   13   26 o   27.345   5.2758   10.897   3.3486   14.639   4.3255   5.3006   5.2899   34.294   6.5413   20.396   8.2793 13.89735 10.55157 
1 1 1   25   13   27 o   15.874   4.2027   2.0460   2.3034  -5.0212   4.1831   5.1213   2.7594   11.607   5.6483   20.141   6.2247 -8.534101 8.405339 
1 1 1   25   14    0 o   30.350   4.7090   10.852   3.5343   10.852   3.5343   10.852   3.5343   30.350   6.6596   30.350   6.6596 -0.000000 0.000000 
1 1 1   25   14    1 o   18.442   4.7855   3.3962   2.3129   3.4730   3.1746   3.3092   3.3767   18.476   6.6783   18.407   6.8559 0.6852722E-01 9.570913 
1 1 1   25   14    2 o   54.530   2.8326   30.996   3.0882   29.877   4.3219   32.163   4.4143   53.507   4.0386   55.553   3.9730 -2.046570 5.665275 
1 1 1   25   14    3 o   22.006   4.5073   5.5457   2.1044   6.0069   2.8825   5.0194   3.0793   22.958   6.1518   21.055   6.5894 1.902906 9.014674 
1 1 1   25   14    4 o   29.541   4.5926   9.9438   2.5982   10.270   4.1212   9.7288   3.3472   29.632   7.0472   29.450   5.8910 0.1823750 9.185103 
1 1 1   25   14    5 o   22.100   4.9123   5.6072   2.4198   5.8922   3.2460   5.2508   3.6304   22.642   6.7025   21.558   7.1833 1.083595 9.824618 
1 1 1   25   14    6 o   21.070   4.9987   4.9736   2.4847   5.1735   3.4010   4.7447   3.6388   21.379   6.9525   20.761   7.1841 0.6173916 9.997452 
1 1 1   25   14    7 o   30.652   5.3072   11.794   3.2187   13.287   3.8735   8.4623   5.7854   35.039   5.5275   26.265   9.0615 8.773542 10.61433 
1 1 1   25   14    8 o   37.845   5.3042   16.100   3.7677   13.621   4.7024   20.547   6.2968   34.148   7.1190   41.541   7.8649 -7.392582 10.60835 
1 1 1   25   14    9 o   14.096   4.3190   0.0432   2.3086  -2.1899   3.7706   1.3822   2.9198   13.156   6.0808   15.036   6.1350 -1.879336 8.637913 
1 1 1   25   14   10 o   27.789   5.2610   9.0738   3.1982   4.8472   4.3853   13.876   4.6743   21.156   7.8262   34.421   7.0331 -13.26475 10.52207 
1 1 1   25   14   11 o   18.518   4.5311   2.9188   2.2669   0.0968   3.0470   6.4171   3.3925   13.674   5.9536   23.362   6.8322 -9.687759 9.062298 
1 1 1   25   14   12 o   33.841   4.3091   13.051   2.8185   11.858   4.1908   14.038   3.8085   31.762   6.7948   35.921   5.3013 -4.158792 8.618193 
1 1 1   25   14   13 o   16.159   4.5019   1.9212   2.2090   0.4547   3.0830   3.4683   3.1666   14.077   6.0566   18.241   6.6623 -4.164022 9.003823 
1 1 1   25   14   14 o   32.795   4.4708   13.248   2.6945   15.448   3.3838   9.4357   4.4543   38.066   4.4446   27.524   7.7588 10.54185 8.941698 
1 1 1   25   14   15 o   13.658   4.2391  -1.4500   2.2734  -3.8180   2.8744   2.5057   3.7150   9.9772   4.8133   17.340   6.9793 -7.362333 8.478139 
1 1 1   25   14   16 o   25.923   5.1084   8.0471   2.7006   9.3823   4.3066   7.1819   3.4669   27.435   7.5954   24.411   6.8334 3.023645 10.21687 
1 1 1   25   14   17 o   21.525   5.1564   5.3725   2.7584   3.2154   3.9294   7.4681   3.8730   18.400   7.2582   24.651   7.3262 -6.251122 10.31281 
1 1 1   25   14   18 o   18.622   5.1542   3.3815   2.7417   3.9909   4.3314   2.9741   3.5415   19.581   7.6477   17.663   6.9119 1.917679 10.30836 
1 1 1   25   14   19 o   21.092   4.8255   5.2930   2.2784   5.7210   3.6837   5.0278   2.8996   21.627   7.2357   20.558   6.3863 1.069460 9.650981 
1 1 1   25   14   20 o   17.314   4.9932   2.4243   2.6140   1.6083   3.2338   3.9626   4.4402   15.356   6.3836   19.272   7.6796 -3.916314 9.986315 
1 1 1   25   14   21 o   12.367   4.1651  -2.2777   2.4558  -1.3705   2.7600  -5.7260   5.3810   11.332   5.2242   13.403   6.4886 -2.070936 8.330290 
1 1 1   25   14   22 o   14.293   4.2559   1.0625   2.0864   0.4049   2.9241   1.7445   2.9779   13.441   5.8420   15.145   6.1903 -1.703722 8.511729 
1 1 1   25   14   23 o   13.807   4.1178   0.9685   1.9798  -0.0726   2.9985   1.7731   2.6360   12.989   5.7639   14.625   5.8823 -1.636269 8.235522 
1 1 1   25   14   24 o   48.770   3.0026   26.103   2.9148   23.153   4.0806   29.176   4.1649   45.730   4.4617   51.810   4.0194 -6.079708 6.005203 
1 1 1   25   14   25 o   18.529   4.5497   3.9570   2.1683   6.0626   3.1558   2.0739   2.9843   21.746   6.6439   15.312   6.2176 6.433945 9.099408 
1 1 1   25   14   26 f   19.559   4.9694   4.4819   2.3804   6.5818   4.0921   3.4079   2.9264   21.938   7.6159   17.180   6.3857 4.758455 9.938751 
1 1 1   25   14   27 o   30.190   5.5942   16.180   4.1849   19.223   4.7448   5.5174   8.8803   39.720   5.9728   20.660   9.4607 19.06061 11.18833 
1 1 1   25   15    0 o   93.387   2.5136   89.051   6.6185   89.051   6.6185   89.051   6.6185   93.387   3.5548   93.387   3.5548 -0.000000 0.000000 
1 1 1   25   15    1 f   34.419   3.6413   12.638   2.4998   11.441   3.4330   13.990   3.6473   32.642   5.2586   36.197   5.0381 -3.554619 7.282572 
1 1 1   25   15    2 o   28.852   4.0837   9.1365   2.3124   7.3443   3.1443   11.247   3.4125   25.347   6.2368   32.356   5.2734 -7.008694 8.167427 
1 1 1   25   15    3 o   33.642   4.5515   12.119   2.9545   16.962   4.7708   9.1057   3.7630   39.288   6.0716   27.997   6.7823 11.29112 9.102978 
1 1 1   25   15    4 o   51.985   2.8873   28.235   2.9948   25.776   4.1866   30.811   4.2857   49.591   4.2212   54.379   3.9405 -4.788708 5.774639 
1 1 1   25   15    5 o   30.999   4.0055   10.780   2.3871   12.154   3.2253   9.1158   3.5496   33.828   4.7673   28.171   6.4380 5.656893 8.010906 
1 1 1   25   15    6 o   42.431   3.6750   19.675   3.0290   17.613   4.7105   21.129   3.9551   40.092   5.8746   44.770   4.4171 -4.678104 7.349917 
1 1 1   25   15    7 o   21.107   5.2808   4.9322   2.7910   4.6696   3.8498   5.2231   4.0522   20.665   7.3657   21.549   7.5693 -0.8844719 10.56159 
1 1 1   25   15    8 o   52.787   3.8459   28.547   3.5405   26.818   4.0640   33.993   7.2117   50.612   4.0149   54.961   6.5608 -4.348476 7.691724 
1 1 1   25   15    9 o   36.627   4.2349   15.037   2.9135   15.161   3.6904   14.833   4.7467   37.602   4.9071   35.652   6.9034 1.950371 8.469762 
1 1 1   25   15   10 o   43.286   3.6413   20.141   3.1372   18.965   4.1960   21.630   4.7242   41.957   5.0004   44.614   5.2944 -2.657471 7.282522 
1 1 1   25   15   11 o   30.805   4.1163   10.542   2.3945   9.7360   3.0506   11.835   3.8646   29.528   5.3634   32.082   6.2458 -2.554010 8.232663 
1 1 1   25   15   12 o   23.206   5.1300   6.2992   2.7013   4.4978   3.6687   8.4324   3.9922   20.095   7.1876   26.317   7.3217 -6.221682 10.26006 
1 1 1   25   15   13 o   42.091   4.5913   19.398   3.6902   15.325   4.6714   26.158   6.0185   36.128   6.7161   48.054   6.2622 -11.92589 9.182612 
1 1 1   25   15   14 o   17.056   5.0253   1.9372   2.7858   1.7473   3.5638   2.2354   4.4670   16.245   6.7241   17.868   7.4700 -1.623228 10.05058 
1 1 1   25   15   15 o   18.773   5.0391   3.4793   2.5054   4.5139   4.2697   2.9359   3.0942   20.294   7.6755   17.252   6.5314 3.041821 10.07830 
1 1 1   25   15   16 o   43.846   4.7989   21.864   3.5557   23.725   7.0122   21.220   4.1254   43.290   8.3988   44.403   4.6454 -1.112896 9.597887 
1 1 1   25   15   17 o   28.431   5.7939   7.9891   3.0683   17.047   6.5982   5.4900   3.4658   35.451   9.2205   21.412   7.0185 14.03904 11.58780 
1 1 1   25   15   18 o   24.074   5.8429   4.7090   3.1348   14.610   6.5926   1.8163   3.5635   31.991   9.5687   16.157   6.7079 15.83430 11.68572 
1 1 1   25   15   19 o   15.308   4.4760   1.4705   2.2928   0.0496   3.3122   2.7779   3.1771   13.795   6.0978   16.821   6.5540 -3.026262 8.952008 
1 1 1   25   15   20 o   20.511   5.3417   4.7220   2.7255   3.6488   3.2889   7.0748   4.8697   18.059   6.7582   22.963   8.2742 -4.903471 10.68339 
1 1 1   25   15   21 o   17.236   4.6353   3.1295   2.2130   3.4153   3.0845   2.8264   3.1768   17.642   6.5562   16.830   6.5545 0.8118896 9.270624 
1 1 1   25   15   22 o   19.109   4.5497   4.3464   2.1273   5.5951   2.9319   2.9581   3.0915   21.346   6.3805   16.873   6.4875 4.472591 9.099308 
1 1 1   25   15   23 o   14.431   4.3071   1.1853   2.1798   2.3298   3.0376  -0.0296   3.1298   15.723   6.3183   13.138   5.8553 2.584850 8.614281 
1 1 1   25   15   24 o   33.283   3.9671   13.279   2.4922   9.3958   3.5333   17.123   3.5157   27.240   6.5551   39.326   4.4700 -12.08617 7.934108 
1 1 1   25   15   25 o   30.993   4.5814   11.510   2.6558   14.031   4.5001   10.162   3.2897   32.998   7.0280   28.989   5.8791 4.009184 9.162732 
1 1 1   25   15   26 o   21.085   4.8573   6.1821   2.5357   3.2979   4.3325   7.6848   3.1273   17.648   7.3660   24.523   6.3337 -6.874439 9.714648 
1 1 1   25   16    0 o   29.850   4.6748   10.528   3.4461   10.528   3.4461   10.528   3.4461   29.850   6.6112   29.850   6.6112 -0.000000 0.000000 
1 1 1   25   16    1 o   69.498   2.9899   51.407   3.9944   53.588   5.0755   47.858   6.4745   71.965   3.5263   67.032   4.8294 4.933723 5.979855 
1 1 1   25   16    2 o   58.474   3.1592   35.659   3.5784   37.936   5.9033   34.336   4.4992   59.575   4.9545   57.373   3.9210 2.202477 6.318330 
1 1 1   25   16    3 o   35.305   3.5481   13.319   2.5011   14.420   3.6304   12.324   3.4506   36.725   4.9427   33.885   5.0917 2.840492 7.096193 
1 1 1   25   16    4 o   27.034   4.3179   8.3952   2.3018   10.431   3.2718   6.3999   3.2389   30.608   5.5488   23.460   6.6171 7.148745 8.635710 
1 1 1   25   16    5 o   48.527   2.9085   25.046   2.7778   21.141   4.0520   28.509   3.8156   44.662   4.5363   52.393   3.6413 -7.731438 5.816973 
1 1 1   25   16    6 o   12.184   4.0616  -1.6909   2.0004  -3.1193   4.6833  -1.3722   2.2124   14.159   6.6293   10.209   4.6947 3.949781 8.123261 
1 1 1   25   16    7 o   16.858   4.9565   1.3368   2.8964  -1.2272   4.2972   3.4714   3.9208   14.765   6.7046   18.950   7.3019 -4.184593 9.913062 
1 1 1   25   16    8 f   13.531   4.1002   0.3571   1.9692   0.9229   2.9874  -0.0776   2.6186   14.487   6.0854   12.575   5.4968 1.912392 8.200377 
1 1 1   25   16    9 o   24.755   5.2142   7.3118   2.7614   6.4128   3.6694   8.4858   4.1934   23.177   7.1810   26.333   7.5621 -3.155914 10.42846 
1 1 1   25   16   10 o   25.998   4.4241   7.9295   2.2719   8.4540   3.0611   7.2864   3.3897   27.208   5.7976   24.788   6.6842 2.419634 8.848149 
1 1 1   25   16   11 o   37.233   4.1103   14.853   2.9347   13.478   3.6065   17.549   5.0489   35.200   5.1228   39.266   6.4291 -4.065468 8.220550 
1 1 1   25   16   12 f   38.515   4.5297   14.236   3.0922   10.866   3.5502   24.828   6.2940   30.751   5.9860   46.280   6.7999 -15.52841 9.059321 
1 1 1   25   16   13 o   55.494   3.7569   33.257   3.7479   32.500   4.4194   35.195   7.0727   55.485   3.9825   55.503   6.3714 -0.1790619E-01 7.513700 
1 1 1   25   16   14 o   19.061   4.7521   4.0995   2.3026   4.9812   2.8731   2.5166   3.8497   20.645   6.3458   17.476   7.0755 3.169243 9.504298 
1 1 1   25   16   15 o   35.394   4.0851   14.238   2.7954   15.287   3.8121   13.017   4.1116   37.410   5.0949   33.378   6.3871 4.032974 8.170248 
1 1 1   25   16   16 o   19.122   4.9246   3.6159   2.5770   1.2937   3.5192   6.3008   3.7841   15.579   6.5774   22.664   7.3311 -7.084840 9.849201 
1 1 1   25   16   17 o   33.510   5.6723   14.978   3.7859   16.577   4.7316   12.132   6.3116   37.886   6.2445   29.133   9.4713 8.753036 11.34458 
1 1 1   25   16   18 o   25.536   5.5099   9.8715   3.5544  -0.0000   8.2579   12.116   3.9379   19.312   8.9537   31.760   6.4241 -12.44813 11.01985 
1 1 1   25   16   19 f   20.089   5.4802   4.6317   2.9067   4.4309   3.4036   5.1728   5.5870   19.286   6.9205   20.893   8.4993 -1.607176 10.96043 
1 1 1   25   16   20 o   33.593   5.5562   13.563   3.7067   8.4727   4.6427   22.512   6.1559   25.070   8.1214   42.117   7.5848 -17.04641 11.11249 
1 1 1   25   16   21 o   27.121   4.9375   9.8886   2.8145   6.4295   4.5191   12.080   3.5973   22.187   7.9731   32.055   5.8262 -9.867762 9.874969 
1 1 1   25   16   22 o   36.458   4.5232   16.981   3.0659   10.496   4.4586   22.799   4.2228   27.690   7.7486   45.226   4.6685 -17.53589 9.046322 
1 1 1   25   16   23 o   10.605   3.5617  -2.4156   2.0159  -4.8461   3.5514  -1.2603   2.4485   10.605   5.1691   10.606   4.9013 -0.1087189E-02 7.123393 
1 1 1   25   16   24 o   16.588   5.2631   1.1055   2.5841   3.9125   7.0288   0.6668   2.7787   19.903   8.8293   13.274   5.7309 6.629247 10.52616 
1 1 1   25   16   25 o   21.447   5.9303   5.2877   2.9391   10.165   7.2949   4.3425   3.2112   24.263   9.7742   18.631   6.7185 5.632086 11.86059 
1 1 1   25   17    0 o   13.613   5.3499   2.9007   2.9997   2.9007   2.9997   2.9007   2.9997   13.613   7.5659   13.613   7.5659 -0.000000 0.000000 
1 1 1   25   17    1 o   57.033   2.7815   33.978   3.1677   35.045   4.6368   33.044   4.3376   57.822   4.0096   56.244   3.8560 1.577541 5.562901 
1 1 1   25   17    2 o   56.425   3.1946   32.355   3.4848   39.578   5.9140   28.513   4.3131   60.781   4.8650   52.069   4.1417 8.712044 6.389237 
1 1 1   25   17    3 o   44.263   3.2892   21.402   2.8126   18.124   4.3472   23.762   3.6886   40.851   5.3208   47.675   3.8686 -6.823708 6.578494 
1 1 1   25   17    4 o   38.236   3.3575   15.313   2.5130   20.314   3.8279   11.525   3.3315   43.804   4.3693   32.668   5.0991 11.13641 6.715040 
1 1 1   25   17    5 o   55.765   2.8120   32.590   3.1291   33.202   4.5987   32.063   4.2699   56.174   4.0933   55.356   3.8568 0.8175430 5.624014 
1 1 1   25   17    6 o   43.990   4.2210   21.619   3.6920   19.890   5.3344   23.210   5.1149   42.000   6.3505   45.980   5.5621 -3.979679 8.441910 
1 1 1   25   17    7 o   26.870   5.7374   9.0237   3.3337   8.5585   4.5379   9.5691   4.9135   26.224   7.9580   27.517   8.2669 -1.292858 11.47484 
1 1 1   25   17    8 o   26.106   4.3555   8.1469   2.4157   11.386   3.2861   4.3383   3.5632   32.407   5.0701   19.806   7.0836 12.60124 8.711061 
1 1 1   25   17    9 o   20.004   4.9521   4.0155   2.4502   2.3323   3.1135   6.7538   3.9712   16.449   6.4697   23.558   7.4992 -7.108585 9.904272 
1 1 1   25   17   10 o   22.857   4.7478   6.4897   2.3261   7.3506   2.8011   4.5771   4.1751   25.336   5.6705   20.377   7.6167 4.958805 9.495680 
1 1 1   25   17   11 o   16.647   4.6883   2.0672   2.2002   1.3961   2.6465   3.5690   3.9590   14.416   5.8546   18.879   7.3243 -4.462868 9.376616 
1 1 1   25   17   12 o   58.883   3.3134   36.797   3.7357   35.449   4.6286   39.316   6.3272   57.936   3.9946   59.831   5.2876 -1.894691 6.626851 
1 1 1   25   17   13 o   29.168   4.6108   10.139   2.6287   8.7778   3.8059   11.380   3.6349   26.893   7.0066   31.443   5.9954 -4.550354 9.221583 
1 1 1   25   17   14 o   40.243   3.4856   17.605   2.8046   17.085   3.9198   18.151   4.0146   39.622   4.9465   40.863   4.9123 -1.240589 6.971263 
1 1 1   25   17   15 o   19.443   4.7928   4.2223   2.2693   3.5264   2.9597   5.2148   3.5348   17.979   6.4533   20.908   7.0880 -2.928988 9.585647 
1 1 1   25   17   16 o   14.274   4.2639   0.5928   2.1332  -0.8866   2.8626   2.4406   3.1991   12.083   5.4826   16.465   6.5319 -4.381516 8.527850 
1 1 1   25   17   17 o   26.072   4.9269   8.6029   2.6635   10.223   3.6984   6.8572   3.8392   28.978   6.5367   23.165   7.3735 5.812832 9.853805 
1 1 1   25   17   18 o   24.260   5.9704   8.2144   3.7053   10.153   4.9016   5.6300   5.6599   27.161   8.2764   21.359   8.6073 5.802643 11.94088 
1 1 1   25   17   19 o   15.922   4.6911   0.0574   2.4389  -2.2452   2.9236   5.3277   4.4230   11.011   5.1701   20.834   7.8292 -9.822983 9.382187 
1 1 1   25   17   20 o   13.164   4.0772   0.2465   2.0414   0.8240   2.6116  -0.6607   3.2732   13.341   5.6509   12.987   5.8791 0.3543949 8.154497 
1 1 1   25   17   21 o   17.054   4.6944   3.0998   2.3080   2.5076   3.1828   3.7565   3.3517   16.129   6.4733   17.980   6.8005 -1.851244 9.388856 
1 1 1   25   17   22 o   23.458   4.1447   6.7802   2.2792   10.919   3.1764   2.3873   3.2724   30.917   5.1369   15.999   6.5060 14.91794 8.289465 
1 1 1   25   17   23 o   31.283   4.6752   11.653   2.7372   9.8749   3.3808   15.036   4.6633   28.350   6.1360   34.216   7.0555 -5.865433 9.350430 
1 1 1   25   17   24 o   22.242   5.2994   6.1021   2.8034   10.135   4.6300   3.7676   3.5226   26.594   8.0320   17.890   6.9154 8.703522 10.59885 
1 1 1   25   18    0 o   38.709   3.5004   16.264   3.7315   16.264   3.7315   16.264   3.7315   38.709   4.9503   38.709   4.9503 -0.000000 0.000000 
1 1 1   25   18    1 o   48.736   3.4252   24.649   3.1508   28.307   5.5852   22.941   3.8160   50.807   5.4965   46.666   4.0887 4.141716 6.850409 
1 1 1   25   18    2 o   16.278   3.8891   1.2913   1.7758   5.8228   2.8664  -1.5314   2.2623   22.390   6.1955   10.165   4.7027 12.22532 7.778166 
1 1 1   25   18    3 o   38.241   3.3828   15.875   2.5140   14.832   3.9640   16.577   3.2516   36.829   5.3816   39.653   4.1001 -2.823929 6.765553 
1 1 1   25   18    4 o   25.313   4.4532   7.1942   2.1971   8.9562   3.6042   6.1523   2.7716   27.550   6.6148   23.075   5.9639 4.475172 8.906363 
1 1 1   25   18    5 o   22.759   4.2828   4.9809   2.1572   10.638   3.5877   1.7776   2.6997   30.406   6.1145   15.111   5.9986 15.29556 8.565696 
1 1 1   25   18    6 o   28.670   5.0724   9.5466   2.8322   8.1556   3.5582   11.952   4.6788   26.149   6.7571   31.190   7.5669 -5.040756 10.14474 
1 1 1   25   18    7 o   34.249   4.9284   14.942   2.9951   11.184   5.5077   16.519   3.5689   29.208   8.7479   39.289   4.5418 -10.08086 9.856703 
1 1 1   25   18    8 o   23.370   5.8824   6.3575   3.3700   8.6145   5.5828   5.0636   4.2270   25.707   8.8983   21.033   7.6960 4.674492 11.76470 
1 1 1   25   18    9 f   41.837   3.8564   19.017   3.1997   16.849   4.2093   21.984   4.9245   39.110   5.3814   44.563   5.5253 -5.452984 7.712820 
1 1 1   25   18   10 o   41.337   3.8786   18.409   3.0218   17.454   3.6720   20.412   5.3189   40.335   4.5518   42.338   6.2814 -2.003353 7.757285 
1 1 1   25   18   11 o   21.887   4.5865   5.7596   2.2043   6.8125   2.9169   4.3575   3.3659   24.151   6.0467   19.623   6.8980 4.527420 9.173066 
1 1 1   25   18   12 o   17.867   4.4944   3.1416   2.1039   1.4514   2.8507   5.1636   3.1180   14.808   6.0553   20.927   6.6432 -6.118711 8.988846 
1 1 1   25   18   13 o   20.559   4.9062   4.9916   2.4375   3.8110   3.6323   5.9588   3.2877   18.877   7.0947   22.241   6.7785 -3.364517 9.812414 
1 1 1   25   18   14 o   19.420   4.7326   4.3699   2.2420   4.9043   3.0912   3.7767   3.2565   20.330   6.6284   18.510   6.7567 1.819630 9.465123 
1 1 1   25   18   15 o   59.513   2.8421   37.908   3.3697   40.742   4.7096   34.936   4.8232   61.999   3.7981   57.027   4.2289 4.972134 5.684156 
1 1 1   25   18   16 o   23.433   4.5662   6.8354   2.3329   9.1415   3.2278   4.3133   3.3756   27.711   5.9937   19.156   6.8902 8.554411 9.132348 
1 1 1   25   18   17 o   23.430   4.7285   6.8726   2.3585   8.1146   3.3201   5.6074   3.3511   25.670   6.4658   21.189   6.9013 4.480667 9.457014 
1 1 1   25   18   18 o   32.967   5.6598   14.986   3.8398   17.498   4.9162   11.055   6.1490   38.512   6.3827   27.422   9.3485 11.08955 11.31962 
1 1 1   25   18   19 o   14.772   4.4986   0.9595   2.3863   1.2854   3.6545   0.7173   3.1506   15.437   6.6164   14.108   6.0968 1.329700 8.997131 
1 1 1   25   18   20 o   36.900   3.5569   15.379   2.6203   14.278   3.5957   16.625   3.8262   35.463   5.0698   38.337   4.9903 -2.873989 7.113735 
1 1 1   25   18   21 o   20.634   4.3303   4.7190   2.3232   0.3511   3.2219   9.4498   3.3531   13.650   6.0263   27.618   6.2201 -13.96780 8.660665 
1 1 1   25   18   22 o   19.324   4.5785   4.6455   2.1039   3.9467   3.0245   5.3007   2.9286   18.136   6.5221   20.513   6.4274 -2.376863 9.156950 
1 1 1   25   18   23 o   20.073   5.0088   4.6564   2.5045   7.9168   4.1162   2.7398   3.1559   23.850   7.6393   16.295   6.4804 7.554335 10.01767 
1 1 1   25   19    0 o   9.9799   4.7132  -0.3973   3.5044  -0.3973   3.5044  -0.3973   3.5044   9.9799   6.6654   9.9799   6.6654 -0.000000 0.000000 
1 1 1   25   19    1 o   22.642   4.3264   6.0946   2.0394   4.7246   3.0870   7.1556   2.7167   20.228   6.6238   25.055   5.5675 -4.827452 8.652851 
1 1 1   25   19    2 o   30.682   4.1239   10.570   2.4002   11.723   3.8060   9.8081   3.0926   31.847   6.1966   29.517   5.4431 2.330208 8.247710 
1 1 1   25   19    3 o   19.763   4.7415   4.0390   2.1763   6.2285   3.6826   2.8640   2.6978   22.731   7.2202   16.795   6.1480 5.935843 9.483080 
1 1 1   25   19    4 o   26.097   4.5105   8.0342   2.3125   7.9321   3.5958   8.1062   3.0198   25.666   6.8679   26.528   5.8490 -0.8619804 9.021003 
1 1 1   25   19    5 o   49.109   3.7009   26.326   3.5324   26.033   4.4994   26.796   5.7033   49.265   4.5665   48.952   5.8253 0.3127289 7.401833 
1 1 1   25   19    6 o   31.628   6.1660   14.826   3.7953   15.888   4.0480   7.1087   10.911   38.016   5.3242   25.240   11.123 12.77608 12.33195 
1 1 1   25   19    7 o   51.193   3.8959   28.484   3.9502   34.420   6.0342   24.033   5.2254   55.875   5.3998   46.512   5.6173 9.363010 7.791764 
1 1 1   25   19    8 o   19.904   5.8327   3.1113   3.5331   5.3415   6.4424   2.1520   4.2252   22.307   9.1093   17.500   7.2873 4.806944 11.66548 
1 1 1   25   19    9 o   25.263   4.8946   7.7717   2.6441   5.3298   3.7754   10.123   3.7044   21.251   7.3212   29.274   6.4983 -8.022629 9.789131 
1 1 1   25   19   10 o   17.319   4.7572   2.7976   2.3960   1.7419   3.6285   3.6139   3.1905   16.290   6.7664   18.348   6.6888 -2.058117 9.514418 
1 1 1   25   19   11 o   30.651   4.5408   11.091   2.6952   11.884   3.8368   10.319   3.7867   31.896   6.2369   29.406   6.6012 2.489893 9.081586 
1 1 1   25   19   12 o   27.349   4.3196   9.2460   2.4341   12.644   3.2750   5.0514   3.6385   34.073   4.8058   20.624   7.1793 13.44930 8.639273 
1 1 1   25   19   13 o   17.391   4.2051   3.0774   2.0875   5.5889   2.6698  -0.8736   3.3486   21.720   5.9659   13.063   5.9279 8.657540 8.410224 
1 1 1   25   19   14 o   8.8385   3.0939  -5.3433   1.9262  -5.4641   2.4525  -5.1489   3.1117   7.9793   3.9656   9.6977   4.7502 -1.718421 6.187877 
1 1 1   25   19   15 f   26.469   4.2383   8.0730   2.3147   4.7679   3.0777   12.377   3.5123   19.816   6.6138   33.123   5.3018 -13.30776 8.476531 
1 1 1   25   19   16 o   19.681   4.6956   4.6227   2.1798   4.1182   2.8973   5.2808   3.3090   18.688   6.4160   20.673   6.8579 -1.985212 9.391245 
1 1 1   25   19   17 o   10.989   3.7212  -2.7846   2.1124  -2.2350   2.4821  -4.2282   4.0226   9.9912   4.7115   11.987   5.7612 -1.996194 7.442435 
1 1 1   25   19   18 o   23.897   5.5578   7.6727   3.2290   10.223   4.5053   4.9792   4.6301   27.565   7.8136   20.230   7.9059 7.335037 11.11558 
1 1 1   25   19   19 f   30.683   4.4580   11.563   2.6414   13.065   3.8828   10.270   3.6038   32.715   6.1603   28.651   6.4456 4.064058 8.915983 
1 1 1   25   19   20 o   14.344   4.3730   0.9816   2.2978   1.5628   3.1293   0.3017   3.3848   14.832   6.2292   13.855   6.1392 0.9772797 8.746036 
1 1 1   25   19   21 o   33.260   4.1216   13.212   2.6232   9.6819   3.6326   17.059   3.7921   27.601   6.6496   38.919   4.8718 -11.31789 8.243235 
1 1 1   25   19   22 o   28.583   4.9801   10.413   2.7269   9.5528   3.3682   12.051   4.6453   27.663   6.2368   29.504   7.7659 -1.841095 9.960284 
1 1 1   25   20    0 o   9.4355   4.2427   0.6230   2.4073   0.6230   2.4073   0.6230   2.4073   9.4355   6.0000   9.4355   6.0000 -0.000000 0.000000 
1 1 1   25   20    1 o   19.724   4.8774   4.4228   2.3444   4.6505   2.9731   4.0486   3.8120   20.034   6.5000   19.413   7.2736 0.6211319 9.754786 
1 1 1   25   20    2 o   17.890   4.1479   2.9747   1.8335   5.9215   2.8791   0.9642   2.3781   22.452   6.2077   13.327   5.5031 9.124977 8.295787 
1 1 1   25   20    3 o   26.168   4.2217   7.5182   2.1822   11.457   3.4680   4.9364   2.8077   31.764   5.6626   20.573   6.2630 11.19096 8.443376 
1 1 1   25   20    4 o   22.582   5.7959   6.3713   3.2551   7.3720   3.5202   0.4681   8.5499   24.710   6.8755   20.454   9.3326 4.256054 11.59183 
1 1 1   25   20    5 o   33.455   6.4284   13.003   3.4823   12.016   3.7736   18.668   9.0391   32.280   6.0683   34.630   11.335 -2.349941 12.85678 
1 1 1   25   20    6 o   46.985   3.9115   25.004   3.5515   27.743   4.6745   21.263   5.4622   50.808   4.6002   43.162   6.3276 7.646114 7.823019 
1 1 1   25   20    7 o   33.410   5.9102   13.730   3.9072   18.641   6.2841   10.636   4.9888   38.124   8.4645   28.696   8.2506 9.427298 11.82037 
1 1 1   25   20    8 o   23.505   5.6910   6.9592   3.0217   5.1674   6.7546   7.4075   3.3786   22.196   9.2265   24.815   6.6649 -2.618916 11.38197 
1 1 1   25   20    9 o   34.626   4.3769   14.174   2.8413   12.362   4.5182   15.359   3.6542   31.692   7.2776   37.559   4.8646 -5.866972 8.753735 
1 1 1   25   20   10 o   33.502   4.6409   13.441   2.9655   12.373   4.7079   14.144   3.8181   31.332   7.5836   35.672   5.3517 -4.339716 9.281769 
1 1 1   25   20   11 o   22.897   4.6056   6.3756   2.5852   1.6766   3.8384   10.277   3.4975   16.295   6.8738   29.500   6.1317 -13.20497 9.211289 
1 1 1   25   20   12 o   18.330   4.6330   3.8494   2.1691   4.4601   2.8175   2.9606   3.3990   19.390   6.3281   17.270   6.7687 2.120029 9.266067 
1 1 1   25   20   13 o   17.250   4.4865   2.6153   2.0962   0.7918   2.6738   5.5231   3.3765   13.423   5.7032   21.077   6.9275 -7.653452 8.973079 
1 1 1   25   20   14 o   32.705   6.3026   14.477   3.5437   16.523   9.3772   14.137   3.8275   30.115   11.379   35.294   5.4222 -5.179541 12.60515 
1 1 1   25   20   15 o   27.980   4.3802   9.3367   2.3794   8.6145   3.1978   10.232   3.5614   26.818   6.0982   29.141   6.2895 -2.323038 8.760485 
1 1 1   25   20   16 o   22.895   4.5918   6.5937   2.2735   8.0116   3.0481   4.8158   3.4132   25.876   6.0014   19.915   6.9514 5.960245 9.183646 
1 1 1   25   20   17 o   16.243   4.3697   2.3600   2.3445   4.8041   2.7775  -3.6976   4.3726   19.762   6.2697   12.723   6.0883 7.039550 8.739396 
1 1 1   25   20   18 o   16.600   4.8937   2.3721   2.6356   3.2265   4.2459   1.8365   3.3617   17.769   7.3462   15.431   6.4674 2.337860 9.787409 
1 1 1   25   20   19 f   49.235   3.3711   26.935   3.3019   24.694   4.4009   29.820   4.9942   47.011   4.6807   51.459   4.8527 -4.447453 6.742223 
1 1 1   25   20   20 o   24.109   4.9650   7.6409   2.5403   7.4058   3.6149   7.8702   3.5707   23.689   7.0856   24.530   6.9570 -0.8417339 9.930027 
1 1 1   25   20   21 o   18.373   4.5315   4.1972   2.1281   5.2971   2.7969   2.6850   3.2795   20.453   6.2558   16.293   6.5578 4.159290 9.063087 
1 1 1   25   21    0 o   21.709   5.4881   6.6462   3.0691   6.6462   3.0691   6.6462   3.0691   21.709   7.7613   21.709   7.7613 -0.000000 0.000000 
1 1 1   25   21    1 f   18.094   4.4798   3.5616   2.0427   4.4968   2.8174   2.5251   2.9660   19.716   6.3207   16.472   6.3501 3.243580 8.959593 
1 1 1   25   21    2 o   23.001   5.7116   6.4767   2.7111   6.8902   2.8426   2.3150   9.0180   24.339   5.8940   21.663   9.7853 2.675306 11.42325 
1 1 1   25   21    3 o   13.274   3.9681   0.1728   1.9318   2.0671   2.6789  -1.8794   2.7883   15.423   6.0163   11.126   5.1755 4.296737 7.936133 
1 1 1   25   21    4 o   25.701   6.5442   6.1247   3.2901   4.4988   3.5644   15.484   8.5518   19.863   7.0867   31.538   11.004 -11.67516 13.08837 
1 1 1   25   21    5 o   37.893   4.6739   17.286   3.3520   20.571   4.5403   13.350   4.9694   43.192   5.2559   32.595   7.7302 10.59772 9.347746 
1 1 1   25   21    6 o   44.577   3.7242   21.344   3.2710   27.000   5.1140   17.429   4.2552   49.516   5.1639   39.637   5.3677 9.878925 7.448373 
1 1 1   25   21    7 o   14.911   4.6695  -0.2192   2.8712   1.7445   3.5996  -3.6541   4.7607   16.137   6.7233   13.686   6.4817 2.450117 9.338903 
1 1 1   25   21    8 o   24.438   6.0096   7.3608   3.1484   8.7303   7.1516   7.0316   3.5065   25.020   9.8157   23.856   6.9362 1.163803 12.01912 
1 1 1   25   21    9 f   24.963   5.0822   7.8630   2.7124   6.4213   3.8405   9.2979   3.8314   22.580   7.3882   27.345   6.9807 -4.765316 10.16440 
1 1 1   25   21   10 o   55.703   3.3382   35.324   3.5314   25.574   5.2623   43.313   4.7632   47.497   5.5396   63.909   3.7266 -16.41154 6.676439 
1 1 1   25   21   11 o   23.756   5.0491   7.1950   2.5938   7.7605   3.7347   6.6680   3.6052   24.630   7.1573   22.882   7.1237 1.748341 10.09826 
1 1 1   25   21   12 o   20.025   4.7286   4.8844   2.2051   4.8543   2.8725   4.9276   3.4408   19.994   6.3794   20.056   6.9815 -0.6143188E-01 9.457184 
1 1 1   25   21   13 o   16.754   4.3842   2.6032   2.0313   0.9160   2.7113   4.7618   3.0667   13.659   5.7703   19.849   6.6021 -6.190146 8.768300 
1 1 1   25   21   14 o   31.339   4.0836   11.446   2.4593   10.910   3.3516   12.071   3.6197   30.596   5.6898   32.081   5.8591 -1.484701 8.167195 
1 1 1   25   21   15 o   22.326   4.8755   6.2377   2.3711   5.5639   3.1072   7.1772   3.6690   21.110   6.6217   23.543   7.1579 -2.432989 9.751030 
1 1 1   25   21   16 o   39.468   4.1836   18.475   3.0484   18.395   3.7915   18.623   5.1268   40.614   4.6677   38.323   6.9444 2.291527 8.367293 
1 1 1   25   21   17 o   15.304   4.2176   2.0158   2.0414   3.8791   2.6846  -0.5386   3.1433   17.937   6.1741   12.671   5.7473 5.266110 8.435152 
1 1 1   25   21   18 o   22.502   5.4080   6.5283   2.8869   9.1948   4.6040   4.8007   3.7059   25.472   8.0712   19.531   7.2002 5.940498 10.81602 
1 1 1   25   21   19 o   19.927   5.0281   5.1120   2.6036   6.2690   3.4533   3.5880   3.9633   21.859   6.9967   17.995   7.2230 3.864096 10.05611 
1 1 1   25   21   20 o   21.634   5.0396   6.2920   2.5234   6.6706   3.6864   5.9581   3.4615   22.138   7.2384   21.131   7.0141 1.006798 10.07926 
1 1 1   25   22    0 o   61.756   3.4439   40.581   5.9421   40.581   5.9421   40.581   5.9421   61.756   4.8704   61.756   4.8704 -0.000000 0.000000 
1 1 1   25   22    1 o   19.652   4.7058   4.5216   2.2066   4.7914   3.1040   4.2460   3.1374   20.116   6.6420   19.188   6.6679 0.9273205 9.411555 
1 1 1   25   22    2 o   28.924   4.6919   10.288   2.6175   8.9233   4.4477   11.010   3.2374   26.269   7.8599   31.578   5.1261 -5.308626 9.383785 
1 1 1   25   22    3 o   21.210   4.6668   5.8112   2.5350   7.9985   3.0095   0.4679   4.7037   26.109   5.9014   16.312   7.2312 9.797373 9.333656 
1 1 1   25   22    4 o   23.917   5.2789   7.2688   2.7343   7.4588   3.3127   6.8625   4.8432   24.751   6.5779   23.083   8.2582 1.668200 10.55775 
1 1 1   25   22    5 o   21.118   4.6585   4.8211   2.1933   8.0442   3.6371   2.9794   2.7494   25.430   6.9537   16.807   6.2009 8.622612 9.316989 
1 1 1   25   22    6 o   22.439   5.1216   5.4828   2.6471   3.0763   3.2915   9.8889   4.4538   17.348   6.6890   27.530   7.7577 -10.18221 10.24326 
1 1 1   25   22    7 o   29.307   4.7270   10.120   2.6843   13.470   4.2859   7.9583   3.4432   33.260   6.6782   25.354   6.6917 7.906542 9.453960 
1 1 1   25   22    8 o   36.474   5.1163   17.254   3.3778   14.619   5.9196   18.526   4.1131   32.182   8.9027   40.766   5.0447 -8.583740 10.23267 
1 1 1   25   22    9 f   20.575   4.8672   5.4501   2.6700   0.8217   4.8170   7.5027   3.2078   16.464   7.3059   24.686   6.4330 -8.221474 9.734470 
1 1 1   25   22   10 o   13.861   4.2935   0.2994   2.2919  -0.5141   3.3215   1.0387   3.1666   13.210   5.9542   14.513   6.1876 -1.303631 8.587096 
1 1 1   25   22   11 o   15.840   4.5878   1.6134   2.3302   3.5774   3.6294   0.2361   3.0394   18.213   7.0237   13.466   5.9040 4.746253 9.175514 
1 1 1   25   22   12 o   19.442   4.8774   4.4664   2.3713   4.8566   3.5779   4.1608   3.1666   20.030   7.1047   18.854   6.6843 1.175385 9.754791 
1 1 1   25   22   13 o   30.507   4.3376   11.546   2.5459   13.722   3.3721   8.6619   3.8825   35.168   4.7943   25.846   7.2301 9.322819 8.675262 
1 1 1   25   22   14 o   18.062   4.5985   3.7139   2.0926   2.9243   2.6884   4.9277   3.3331   16.349   6.1117   19.776   6.8726 -3.427082 9.197034 
1 1 1   25   22   15 o   29.770   4.7862   11.008   2.6495   10.383   3.2197   12.319   4.6631   29.480   5.6630   30.060   7.7175 -0.5802975 9.572351 
1 1 1   25   22   16 o   42.515   4.3052   22.394   3.2504   24.222   4.0374   19.028   5.4796   46.945   4.3001   38.085   7.4599 8.859833 8.610485 
1 1 1   25   22   17 o   20.722   4.3379   4.7535   2.1714   1.5171   2.8788   9.0249   3.3073   14.468   6.0193   26.976   6.2480 -12.50786 8.675809 
1 1 1   25   22   18 o   13.958   4.4861  -0.2320   2.6552  -1.2312   4.5720   0.2766   3.2616   14.318   6.6476   13.598   6.0257 0.7201939 8.972161 
1 1 1   25   22   19 o   16.798   4.4117   2.1517   2.2644  -1.2231   3.0320   6.4078   3.4049   11.768   5.4443   21.828   6.9436 -10.06066 8.823434 
1 1 1   25   23    0 o   66.335   3.1417   46.488   5.8407   46.488   5.8407   46.488   5.8407   66.335   4.4430   66.335   4.4430 -0.000000 0.000000 
1 1 1   25   23    1 o   14.113   3.9005   1.0814   1.7947  -1.4086   2.5846   3.4000   2.4941   10.923   5.0431   17.304   5.9516 -6.380745 7.800914 
1 1 1   25   23    2 o   20.538   4.9401   4.8594   2.3736   6.8519   3.9173   3.7035   2.9837   23.043   7.4596   18.033   6.4788 5.009771 9.880296 
1 1 1   25   23    3 o   23.182   5.4199   7.0161   2.9018   7.0284   3.7553   6.9978   4.5715   23.394   7.2679   22.971   8.0424 0.4233017 10.83985 
1 1 1   25   23    4 f   44.483   4.3695   23.038   3.8705   20.625   5.2182   25.988   5.7707   41.858   6.2333   47.107   6.1251 -5.249714 8.738982 
1 1 1   25   23    5 o   30.483   4.9127   11.234   2.8928   14.328   4.6188   9.2366   3.7108   33.827   7.0579   27.139   6.8356 6.688524 9.825500 
1 1 1   25   23    6 f   23.005   5.8474   7.0191   3.6514   3.7177   5.4265   9.7508   4.9360   19.457   8.1888   26.552   8.3493 -7.094637 11.69473 
1 1 1   25   23    7 o   36.044   4.6751   16.519   3.0364   12.946   5.1186   18.460   3.7716   31.037   8.1438   41.052   4.5938 -10.01518 9.350127 
1 1 1   25   23    8 o   30.077   5.0381   10.819   2.9161   14.297   4.8340   8.8287   3.6563   33.552   7.4023   26.601   6.8362 6.951048 10.07613 
1 1 1   25   23    9 o   20.739   5.4107   4.8001   2.6561   6.7018   5.3734   4.1852   3.0555   22.601   8.5923   18.878   6.5783 3.722775 10.82131 
1 1 1   25   23   10 o   12.535   3.9637  -0.7347   2.1236  -2.6392   3.1260   0.8976   2.8939   11.155   5.2684   13.916   5.9235 -2.761060 7.927361 
1 1 1   25   23   11 o   35.873   3.7932   14.615   2.6961   15.222   4.1251   14.162   3.5622   36.241   5.6911   35.505   5.0165 0.7365379 7.586491 
1 1 1   25   23   12 o   33.848   4.0802   13.604   2.6845   12.475   3.8576   14.664   3.7381   31.882   6.2733   35.814   5.2188 -3.932121 8.160340 
1 1 1   25   23   13 o   22.393   5.0811   6.5994   2.7270   9.1216   3.8537   4.0696   3.8595   26.254   7.1483   18.532   7.2230 7.721727 10.16217 
1 1 1   25   23   14 o   17.355   4.7734   2.9756   2.2100   2.1860   2.6327   4.8596   4.0665   15.082   5.9437   19.628   7.4710 -4.546057 9.546856 
1 1 1   25   23   15 o   19.100   4.6791   4.7012   2.3953   6.1981   2.8356   0.9725   4.4753   22.312   6.1571   15.889   7.0474 6.422675 9.358228 
1 1 1   25   23   16 o   19.467   4.6143   4.7797   2.1294   5.1993   2.8543   4.2531   3.1979   20.322   6.3410   18.612   6.7052 1.709814 9.228618 
1 1 1   25   23   17 o   14.299   3.9414   0.9148   1.9931   4.1355   2.6331  -3.4064   3.0500   18.285   6.1176   10.314   4.9715 7.970550 7.882890 
1 1 1   25   24    0 o   11.971   5.0126   2.1094   2.8737   2.1094   2.8737   2.1094   2.8737   11.971   7.0888   11.971   7.0888 -0.000000 0.000000 
1 1 1   25   24    1 o   20.877   4.5392   5.3248   2.0776   5.5367   2.7742   5.0541   3.1352   21.399   6.1527   20.354   6.6754 1.045662 9.078320 
1 1 1   25   24    2 o   34.363   5.0530   13.921   3.0203   13.104   3.4907   16.357   6.0245   34.281   5.0913   34.446   8.7299 -0.1649094 10.10604 
1 1 1   25   24    3 o   31.490   4.9728   14.989   3.3237   19.318   3.9804   5.0204   6.0403   41.915   4.7482   21.066   8.7389 20.84892 9.945551 
1 1 1   25   24    4 o   40.812   4.9275   19.998   3.5523   19.555   4.2367   21.047   6.5185   41.929   5.0523   39.696   8.4613 2.233669 9.854903 
1 1 1   25   24    5 o   17.006   6.4152   3.0470   2.9762   3.0470   2.9762  ?   ?    17.006   6.4152  ?   ?       ?      ? 
1 1 1   25   24    6 o   31.439   4.5991   11.953   2.7965   13.839   4.0952   10.305   3.8280   34.032   6.2504   28.846   6.7484 5.185883 9.198247 
1 1 1   25   24    7 o   17.014   4.8159   2.8027   2.4823   2.6990   3.6820   2.8890   3.3609   17.033   6.9100   16.996   6.7099 0.3774452E-01 9.631819 
1 1 1   25   24    8 o   21.843   5.5010   6.2327   2.9680   6.7537   4.8310   5.9169   3.7617   22.300   8.2208   21.386   7.3119 0.9134426 11.00209 
1 1 1   25   24    9 o   15.509   5.2492  -2.1297   3.0868   2.6777   8.0028  -2.9700   3.3457   19.742   9.0157   11.275   5.3789 8.466747 10.49831 
1 1 1   25   24   10 f   31.039   6.4590   12.145   3.4543   20.357   8.6182   10.573   3.7703   33.217   11.068   28.860   6.6622 4.356236 12.91799 
1 1 1   25   24   11 o   15.556   4.6875   1.0161   2.5186   3.9374   4.1770  -0.6528   3.1572   18.514   7.4219   12.599   5.7276 5.915519 9.374932 
1 1 1   25   24   12 o   21.890   5.2345   6.1249   2.6715   8.0919   4.3394   4.9244   3.3901   24.084   7.8534   19.696   6.9228 4.387169 10.46904 
1 1 1   25   24   13 o   12.748   4.1412  -1.0154   2.3286  -0.3304   3.7911  -1.4305   2.9510   13.930   6.3156   11.565   5.3584 2.365173 8.282431 
1 1 1   25   24   14 o   21.957   5.7049   6.6727   3.2565   6.4256   4.2106   7.0407   5.1374   21.700   7.7062   22.213   8.4141 -0.5134907 11.40980 
1 1 1   25   24   15 o   15.182   4.4340   1.9611   2.1898   1.7844   3.1198   2.1327   3.0745   14.990   6.2532   15.375   6.2881 -0.3853045 8.868061 
1 1 1   25   24   16 o   23.925   4.7031   7.5492   2.3280   7.4251   3.1820   7.6922   3.4150   23.852   6.4960   23.998   6.8029 -0.1459465 9.406244 
1 1 1   25   25    0 o   21.304   5.5862   6.6801   3.1140   6.6801   3.1140   6.6801   3.1140   21.304   7.9001   21.304   7.9001 -0.000000 0.000000 
1 1 1   25   25    1 o   30.595   4.8452   11.700   2.7325   11.724   3.2546   11.643   5.0301   32.290   5.0396   28.899   8.2768 3.390863 9.690349 
1 1 1   25   25    2 o   16.268   4.7631   2.0510   2.6531   3.5867   3.3394  -0.5772   4.3686   17.841   6.7763   14.694   6.6956 3.147304 9.526190 
1 1 1   25   25    3 f   26.059   4.8342   8.6783   2.6478   11.642   3.8201   5.9380   3.6732   30.728   6.4244   21.390   7.2254 9.337952 9.668488 
1 1 1   25   25    4 o   27.389   4.6136   9.3629   2.4915   10.449   3.6504   8.4158   3.4091   28.973   6.4656   25.806   6.5830 3.166498 9.227108 
1 1 1   25   25    5 o   28.766   6.0192   13.723   3.9017   14.899   4.2511   7.4410   9.8284   34.833   6.3361   22.699   10.236 12.13482 12.03850 
1 1 1   25   25    6 o   36.072   4.5845   16.141   3.1652   16.710   4.1544   15.354   4.8866   37.946   5.4742   34.199   7.3555 3.746899 9.168925 
1 1 1   25   25    7 f   14.801   4.3759   1.5991   2.1739   1.2305   3.1709   1.9261   2.9861   14.495   6.1861   15.107   6.1908 -0.6119528 8.751770 
1 1 1   25   25    8 o   43.267   3.3973   21.145   2.8870   25.557   4.1167   16.876   4.0497   48.240   4.2669   38.293   5.2877 9.946648 6.794579 
1 1 1   25   25    9 o   40.404   4.0068   18.440   3.1121   21.805   5.3134   16.683   3.8397   42.456   6.2576   38.352   5.0059 4.103737 8.013513 
1 1 1   25   25   10 o   30.935   5.2232   12.649   3.1063   12.719   5.1646   12.610   3.8882   29.864   8.3340   32.005   6.2986 -2.141705 10.44645 
1 1 1   25   25   11 o   20.880   4.9210   5.6536   2.5090   3.8215   3.6816   7.2423   3.4284   18.163   7.0596   23.598   6.8576 -5.435469 9.841941 
1 1 1   25   25   12 o   28.642   4.5348   10.379   2.6803   14.729   3.8487   6.2825   3.7348   35.628   5.4012   21.657   7.2858 13.97075 9.069503 
1 1 1   25   25   13 o   19.420   5.2295   4.8860   2.8091   5.1945   3.5620   4.3786   4.5686   19.893   7.0856   18.947   7.6931 0.9460087 10.45896 
1 1 1   25   25   14 o   14.029   4.3240   0.4922   2.3200   2.5236   3.4755  -1.1403   3.1158   16.094   6.6497   11.964   5.5288 4.130835 8.647924 
1 1 1   25   26    0 o   36.972   5.7566   17.363   5.2605   17.363   5.2605   17.363   5.2605   36.972   8.1411   36.972   8.1411 -0.000000 0.000000 
1 1 1   25   26    1 o   21.706   5.0608   4.8170   2.7197   1.4173   3.3656   11.215   4.6170   14.960   6.3786   28.452   7.8588 -13.49188 10.12160 
1 1 1   25   26    2 o   31.498   4.4107   12.180   2.7139   15.688   3.9174   8.9423   3.7633   36.906   5.3072   26.089   7.0464 10.81721 8.821445 
1 1 1   25   26    3 o   30.084   4.4049   11.147   2.6090   9.1528   3.6982   13.123   3.6812   26.551   6.9017   33.617   5.4752 -7.066002 8.809699 
1 1 1   25   26    4 o   14.513   4.5229   0.4424   2.6377   1.9717   3.3742  -1.9608   4.2297   15.616   6.5080   13.411   6.2827 2.204999 9.045832 
1 1 1   25   26    5 o   14.975   4.4428   1.0526   2.4145  -1.6150   3.5121   3.4433   3.3249   12.482   5.8070   17.468   6.7256 -4.986754 8.885648 
1 1 1   25   26    6 o   21.233   5.2656   5.7687   2.7268   4.7149   3.5060   7.3821   4.3381   19.399   7.0176   23.067   7.8523 -3.667795 10.53112 
1 1 1   25   26    7 o   19.797   5.1396   4.5294   2.6443   2.9030   3.3549   7.1971   4.2967   16.770   6.6777   22.824   7.8146 -6.053448 10.27913 
1 1 1   25   26    8 o   15.381   4.5476   1.8390   2.3414   2.1151   3.1318   1.4891   3.5256   15.521   6.3468   15.242   6.5146 0.2786360 9.095129 
1 1 1   25   26    9 o   34.965   4.5504   15.119   2.9894   15.002   4.8843   15.190   3.7801   33.566   7.4707   36.364   5.1976 -2.798183 9.100880 
1 1 1   25   26   10 o   17.928   5.1043   2.5636   2.5446   7.0291   4.9787   0.9847   2.9604   22.025   8.3006   13.832   5.9426 8.192836 10.20854 
1 1 1   25   26   11 o   22.286   5.5272   5.9494   2.7158   10.674   5.4996   4.4256   3.1232   25.914   8.8411   18.657   6.6359 7.257153 11.05441 
1 1 1   25   27    0 o   21.359   7.1260   8.2757   4.8244   8.2757   4.8244   8.2757   4.8244   21.359   10.078   21.359   10.078 -0.000000 0.000000 
1 1 1   25   27    1 o   11.968   3.7891  -0.2715   1.8580  -0.9024   2.9586   0.1393   2.3874   12.014   5.4844   11.922   5.2297 0.9156418E-01 7.578180 
1 1 1   25   27    2 o   26.796   4.6863   9.1171   2.4987   8.3065   3.4205   10.045   3.6589   25.461   6.6464   28.130   6.6085 -2.668865 9.372643 
1 1 1   25   27    3 o   30.878   4.4541   11.694   2.6493   13.428   3.9658   10.298   3.5603   33.051   6.2277   28.705   6.3695 4.345291 8.908159 
1 1 1   25   27    4 o   16.986   4.9836   2.7676   2.7909   3.4207   3.6496   1.8479   4.3312   17.560   6.9734   16.413   7.1214 1.147938 9.967101 
1 1 1   25   27    5 o   36.525   3.8638   15.574   2.8216   16.055   4.0051   15.100   3.9756   37.156   5.3896   35.894   5.5380 1.262184 7.727677 
1 1 1   25   27    6 o   52.495   3.2325   30.875   3.3889   32.690   4.8039   29.078   4.7815   54.201   4.4316   50.789   4.7071 3.411430 6.465000 
1 1 1   25   27    7 o   20.446   4.8964   5.4964   2.3927   6.3780   3.4877   4.7126   3.2886   21.758   7.0382   19.134   6.8089 2.623941 9.792758 
1 1 1   25   27    8 o   15.186   4.6003   1.5260   2.5977   3.0074   3.1220  -1.8078   4.6834   16.462   6.4773   13.911   6.5341 2.551457 9.200540 
1 1 1   26    0    0 o   55.389   4.9028   32.919   7.4848   32.919   7.4848   32.919   7.4848   55.389   6.9336   55.389   6.9336 -0.000000 0.000000 
1 1 1   26    0    1 o   12.908   5.1056   2.5028   2.7561   2.5028   2.7561   2.5028   2.7561   12.908   7.2204   12.908   7.2204 -0.000000 0.000000 
1 1 1   26    0    2 o   7.9862   3.7966  -0.6428   2.3529  -0.6428   2.3529  -0.6428   2.3529   7.9862   5.3692   7.9862   5.3692 -0.000000 0.000000 
1 1 1   26    0    3 o   65.821   2.5290   44.357   4.6789   44.357   4.6789   44.357   4.6789   65.821   3.5765   65.821   3.5765 -0.000000 0.000000 
1 1 1   26    0    4 o   56.487   2.6848   32.885   4.2500   32.885   4.2500   32.885   4.2500   56.487   3.7968   56.487   3.7968 -0.000000 0.000000 
1 1 1   26    0    5 o   33.624   4.1759   12.610   3.6314   12.610   3.6314   12.610   3.6314   33.624   5.9056   33.624   5.9056 -0.000000 0.000000 
1 1 1   26    0    6 o   13.487   5.1780   2.8325   2.7413   2.8325   2.7413   2.8325   2.7413   13.487   7.3228   13.487   7.3228 -0.000000 0.000000 
1 1 1   26    0    7 o   43.199   2.8947   19.558   3.4780   19.558   3.4780   19.558   3.4780   43.199   4.0937   43.199   4.0937 -0.000000 0.000000 
1 1 1   26    0    8 o   13.773   5.0824   2.9956   2.5597   2.9956   2.5597   2.9956   2.5597   13.773   7.1876   13.773   7.1876 -0.000000 0.000000 
1 1 1   26    0    9 o   24.428   4.5035   7.2943   2.6832   7.2943   2.6832   7.2943   2.6832   24.428   6.3690   24.428   6.3690 -0.000000 0.000000 
1 1 1   26    0   10 o   31.833   4.7201   11.831   3.7431   11.831   3.7431   11.831   3.7431   31.833   6.6752   31.833   6.6752 -0.000000 0.000000 
1 1 1   26    0   11 o   10.704   4.9419   0.2443   3.5397   0.2443   3.5397   0.2443   3.5397   10.704   6.9889   10.704   6.9889 -0.000000 0.000000 
1 1 1   26    0   12 o   23.296   6.5825   8.1302   4.1844   8.1302   4.1844   8.1302   4.1844   23.296   9.3090   23.296   9.3090 -0.000000 0.000000 
1 1 1   26    0   13 o   14.345   5.2874   3.2927   2.7679   3.2927   2.7679   3.2927   2.7679   14.345   7.4775   14.345   7.4775 -0.000000 0.000000 
1 1 1   26    0   14 o   18.828   5.6959   5.4064   3.0771   5.4064   3.0771   5.4064   3.0771   18.828   8.0552   18.828   8.0552 -0.000000 0.000000 
1 1 1   26    0   15 f   9.6415   4.7315  -2.2159   4.1811  -2.2159   4.1811  -2.2159   4.1811   9.6415   6.6913   9.6415   6.6913 -0.000000 0.000000 
1 1 1   26    0   16 o   11.595   5.1601   1.2622   3.4724   1.2622   3.4724   1.2622   3.4724   11.595   7.2975   11.595   7.2975 -0.000000 0.000000 
1 1 1   26    0   17 o   11.312   5.0767   1.0725   3.4323   1.0725   3.4323   1.0725   3.4323   11.312   7.1795   11.312   7.1795 -0.000000 0.000000 
1 1 1   26    0   18 o   16.063   5.3360   4.1118   2.7026   4.1118   2.7026   4.1118   2.7026   16.063   7.5462   16.063   7.5462 -0.000000 0.000000 
1 1 1   26    0   19 o   12.344   5.0922   2.2409   2.8952   2.2409   2.8952   2.2409   2.8952   12.344   7.2014   12.344   7.2014 -0.000000 0.000000 
1 1 1   26    0   20 o   12.977   5.5232   2.3655   3.5870   2.3655   3.5870   2.3655   3.5870   12.977   7.8110   12.977   7.8110 -0.000000 0.000000 
1 1 1   26    0   21 o   8.6000   4.0672  -0.3886   2.6317  -0.3886   2.6317  -0.3886   2.6317   8.6000   5.7519   8.6000   5.7519 -0.000000 0.000000 
1 1 1   26    0   22 o   16.053   5.3946   4.2203   2.7699   4.2203   2.7699   4.2203   2.7699   16.053   7.6291   16.053   7.6291 -0.000000 0.000000 
1 1 1   26    0   23 o   21.486   5.2100   6.4551   2.8402   6.4551   2.8402   6.4551   2.8402   21.486   7.3681   21.486   7.3681 -0.000000 0.000000 
1 1 1   26    0   24 o   26.962   4.8077   9.0782   3.1665   9.0782   3.1665   9.0782   3.1665   26.962   6.7990   26.962   6.7990 -0.000000 0.000000 
1 1 1   26    0   25 o   12.667   5.4808   2.3372   3.6645   2.3372   3.6645   2.3372   3.6645   12.667   7.7511   12.667   7.7511 -0.000000 0.000000 
1 1 1   26    0   26 o   36.350   3.4090   14.296   3.4800   14.296   3.4800   14.296   3.4800   36.350   4.8211   36.350   4.8211 -0.000000 0.000000 
1 1 1   26    0   27 o   36.973   5.0604   16.564   4.7327   16.564   4.7327   16.564   4.7327   36.973   7.1565   36.973   7.1565 -0.000000 0.000000 
1 1 1   26    0   28 f   35.225   5.0097   15.243   4.4296   15.243   4.4296   15.243   4.4296   35.225   7.0848   35.225   7.0848 -0.000000 0.000000 
1 1 1   26    1    0 o   18.326   5.8753   5.1939   3.2632   5.1939   3.2632   5.1939   3.2632   18.326   8.3089   18.326   8.3089 -0.000000 0.000000 
1 1 1   26    1    1 o   20.345   4.1767   4.3929   2.0993   7.5516   2.8556   0.6786   3.0966   26.086   5.6336   14.604   6.1679 11.48186 8.353453 
1 1 1   26    1    2 o   79.094   2.7582   64.887   4.2575   65.215   5.4697   64.383   6.7814   79.656   3.4333   78.531   4.3177 1.124893 5.516362 
1 1 1   26    1    3 o   36.566   3.7615   13.495   2.5775   9.4052   3.2487   20.443   4.2342   29.116   5.7845   44.015   4.8099 -14.89887 7.522970 
1 1 1   26    1    4 o   21.268   4.6104   3.8754   2.3458   0.8652   2.9483   9.0689   3.8726   14.529   6.0711   28.007   6.9401 -13.47755 9.220809 
1 1 1   26    1    5 o   24.619   4.7895   7.4183   2.9200   11.406   3.6721   0.5598   4.8158   31.987   5.9620   17.251   7.4975 14.73617 9.579075 
1 1 1   26    1    6 o   28.913   5.3301   10.541   3.2259   12.851   4.0636   6.6040   5.3047   33.796   6.2470   24.030   8.6381 9.766329 10.66025 
1 1 1   26    1    7 o   16.717   4.3728   2.2921   1.8940   1.3443   2.3541   4.0313   3.1889   14.036   5.5923   19.397   6.7241 -5.360995 8.745665 
1 1 1   26    1    8 o   44.580   3.1841   20.175   2.7556   17.930   3.4352   24.229   4.6149   41.403   4.1485   47.757   4.8317 -6.354012 6.368291 
1 1 1   26    1    9 o   25.130   3.8113   7.0866   1.9073   9.2785   2.6618   4.7735   2.7344   29.675   4.4849   20.586   6.1635 9.089172 7.622519 
1 1 1   26    1   10 o   14.778   4.1528   1.5407   1.8443   1.1725   2.6489   1.8870   2.5693   14.315   5.8427   15.241   5.9030 -0.9254961 8.305567 
1 1 1   26    1   11 o   20.585   5.1740   3.1258   2.2734   1.8636   2.5381   8.2468   5.1123   15.146   5.8669   26.024   8.5241 -10.87842 10.34796 
1 1 1   26    1   12 o   34.255   4.2692   13.329   2.6433   12.346   4.5912   13.817   3.2328   32.333   7.2759   36.176   4.4681 -3.843079 8.538344 
1 1 1   26    1   13 o   11.715   3.5385  -2.0220   1.8555  -7.8673   2.8905   2.0748   2.4198   8.1561   4.0863   15.274   5.7779 -7.118108 7.076904 
1 1 1   26    1   14 o   41.044   3.7671   18.249   3.0838   17.565   4.1809   19.065   4.5669   40.288   5.1888   41.801   5.4626 -1.513237 7.534136 
1 1 1   26    1   15 o   37.373   4.2107   14.105   2.8982   12.058   3.3983   19.565   5.5505   33.376   5.0909   41.369   6.7084 -7.993290 8.421398 
1 1 1   26    1   16 o   34.401   5.3009   14.813   3.5818   17.346   4.6916   11.273   5.5456   39.403   5.9534   29.400   8.7725 10.00277 10.60190 
1 1 1   26    1   17 o   12.251   3.9537  -1.4994   2.1555  -0.2666   3.2612  -2.4559   2.8724   13.610   6.0289   10.892   5.1165 2.717897 7.907315 
1 1 1   26    1   18 o   26.814   4.6015   8.1180   2.4864   12.176   3.8994   5.3377   3.2277   32.379   6.2442   21.248   6.7606 11.13103 9.203017 
1 1 1   26    1   19 o   40.852   4.1705   18.668   3.3951   16.657   4.6644   20.933   4.9512   38.385   6.0758   43.320   5.7147 -4.935410 8.341063 
1 1 1   26    1   20 o   28.548   5.9236   12.059   3.9702   14.451   4.5593   4.5558   8.0750   34.781   6.7967   22.315   9.7036 12.46655 11.84713 
1 1 1   26    1   21 o   18.370   5.3086   2.8908   2.6116   2.6487   2.9112   3.8890   5.9110   16.450   6.3038   20.290   8.5432 -3.840242 10.61716 
1 1 1   26    1   22 o   34.655   3.9068   13.710   2.5293   13.630   3.1760   13.849   4.1821   35.366   4.4901   33.944   6.3946 1.422081 7.813601 
1 1 1   26    1   23 o   15.407   4.3194   0.7444   2.0978  -1.5950   2.6276   4.8564   3.4837   10.849   5.0380   19.965   7.0177 -9.115720 8.638844 
1 1 1   26    1   24 o   13.760   4.1791   0.7451   2.0330   1.1925   2.5217  -0.0858   3.4363   13.703   5.6631   13.817   6.1471 -0.1136055 8.358114 
1 1 1   26    1   25 o   35.514   4.2148   15.811   2.7051   18.134   3.4424   12.062   4.3739   40.722   4.2267   30.306   7.2935 10.41560 8.429694 
1 1 1   26    1   26 o   23.304   4.8347   6.4272   2.3814   4.3959   2.9605   10.151   4.0086   18.860   6.4845   27.748   7.1727 -8.888395 9.669330 
1 1 1   26    1   27 o   20.524   4.9580   5.3877   2.3968   5.2245   3.0173   5.6665   3.9453   20.312   6.5440   20.737   7.4500 -0.4251213 9.915980 
1 1 1   26    1   28 o   17.288   4.6241   3.5706   2.3331   4.8307   2.7681   0.4797   4.3353   19.489   6.2668   15.086   6.8011 4.402928 9.248123 
1 1 1   26    2    0 o   46.436   2.9872   22.534   3.8624   22.534   3.8624   22.534   3.8624   46.436   4.2245   46.436   4.2245 -0.000000 0.000000 
1 1 1   26    2    1 o   35.747   3.3134   13.597   2.3254   10.846   3.3098   16.280   3.2679   31.935   5.1820   39.559   4.1304 -7.623737 6.626735 
1 1 1   26    2    2 f   53.461   2.9628   28.219   3.0812   23.016   3.8557   37.416   5.1257   47.044   4.0979   59.877   4.2801 -12.83332 5.925590 
1 1 1   26    2    3 o   31.087   4.3251   10.497   2.5591   8.9153   3.2935   12.908   4.0655   28.197   6.0174   33.976   6.2141 -5.778170 8.650108 
1 1 1   26    2    4 o   14.724   4.0654   1.1608   1.8907  -1.0523   2.7559   3.1287   2.5987   11.983   5.4113   17.464   6.0685 -5.480643 8.130754 
1 1 1   26    2    5 o   15.707   4.5771   1.2472   2.3547   0.1799   3.3557   2.2825   3.3051   14.491   6.2777   16.923   6.6626 -2.431365 9.154237 
1 1 1   26    2    6 o   21.908   4.3908   4.6296   2.1360   2.0128   2.6953   9.0481   3.5024   15.647   6.0489   28.169   6.3660 -12.52151 8.781564 
1 1 1   26    2    7 o   17.623   4.6450   2.2822   2.3503  -0.0952   3.1690   5.1884   3.5037   13.811   6.0420   21.435   7.0568 -7.624259 9.289992 
1 1 1   26    2    8 o   40.272   3.7408   17.960   2.8612   19.652   3.6534   15.276   4.6015   43.314   4.2174   37.231   6.1796 6.082424 7.481540 
1 1 1   26    2    9 o   42.595   3.7188   19.553   3.1520   20.582   4.3348   18.399   4.5915   43.965   4.9298   41.224   5.5690 2.741364 7.437521 
1 1 1   26    2   10 o   39.705   3.6221   16.490   2.7361   15.667   3.3542   18.129   4.7302   38.622   4.3423   40.788   5.7985 -2.166534 7.244230 
1 1 1   26    2   11 o   18.745   5.0543   3.1877   2.2632   3.1248   2.5278   3.4416   5.0806   17.320   5.9884   20.170   8.1439 -2.849257 10.10856 
1 1 1   26    2   12 o   22.088   5.6874   4.4509   3.2043   8.8162   5.5207   2.2332   3.9350   26.618   8.8580   17.557   7.1360 9.061337 11.37485 
1 1 1   26    2   13 o   13.314   4.2178  -0.8726   2.3424  -1.8640   3.3540   0.0714   3.2728   12.522   5.7676   14.106   6.1558 -1.583537 8.435598 
1 1 1   26    2   14 o   22.313   4.3111   5.8258   2.4036   9.7133   3.1505   0.4119   3.7179   29.435   5.5545   15.191   6.5947 14.24494 8.622200 
1 1 1   26    2   15 o   26.252   4.6184   8.0812   2.3862   8.0366   3.0912   8.1470   3.7534   26.441   5.9842   26.063   7.0361 0.3777370 9.236753 
1 1 1   26    2   16 o   14.247   4.4512  -0.4567   2.3037  -1.3230   2.7585   1.5403   4.1883   11.587   5.2922   16.907   7.1585 -5.319735 8.902352 
1 1 1   26    2   17 o   29.942   5.4114   11.616   3.3360   13.811   4.3316   8.4168   5.2300   34.341   6.5421   25.543   8.6217 8.797396 10.82276 
1 1 1   26    2   18 o   47.473   5.6178   28.431   4.9880   21.164   7.3706   34.571   6.7751   39.686   9.4158   55.260   6.1302 -15.57447 11.23550 
1 1 1   26    2   19 f   20.297   5.6954   4.0090   3.6073   1.0922   5.5329   6.1655   4.7575   18.024   7.9335   22.570   8.1737 -4.546627 11.39078 
1 1 1   26    2   20 o   40.898   5.7587   17.176   3.8678   13.897   4.3187   30.464   8.6940   34.286   6.5329   47.510   9.4855 -13.22350 11.51748 
1 1 1   26    2   21 o   21.476   5.2990   5.6604   2.5507   6.0032   2.8053   4.0245   6.1281   22.440   6.0940   20.513   8.6708 1.926729 10.59809 
1 1 1   26    2   22 o   22.343   4.8901   5.9380   2.2806   5.2686   2.7560   7.3917   4.0616   20.883   6.1743   23.802   7.5848 -2.919748 9.780156 
1 1 1   26    2   23 o   36.740   3.8366   15.628   2.5851   16.302   3.2377   14.441   4.2935   38.883   4.1634   34.596   6.4454 4.286266 7.673109 
1 1 1   26    2   24 o   14.083   4.0480   1.2284   1.9380   2.7225   2.3176  -2.2452   3.5338   15.918   5.7109   12.247   5.7386 3.670909 8.096040 
1 1 1   26    2   25 o   21.767   4.5896   6.5117   2.2792   7.7485   2.6815   3.2924   4.3262   25.586   5.4072   17.947   7.4174 7.638685 9.179105 
1 1 1   26    2   26 o   12.548   4.0020  -0.2415   1.9833  -0.1644   2.3775  -0.4179   3.5961   11.551   5.1284   13.544   6.1452 -1.992779 8.003959 
1 1 1   26    2   27 f   14.099   4.2602   1.0206   1.9949   0.6887   2.4068   1.7493   3.5660   12.635   5.3908   15.564   6.5983 -2.928912 8.520440 
1 1 1   26    2   28 o   20.111   4.4381   3.3075   2.2249  -0.0773   2.6983   10.496   3.9322   12.178   5.4317   28.044   7.0202 -15.86611 8.876230 
1 1 1   26    3    0 o   37.115   3.2344   14.722   3.3106   14.722   3.3106   14.722   3.3106   37.115   4.5742   37.115   4.5742 -0.000000 0.000000 
1 1 1   26    3    1 o   27.266   4.4389   8.4080   2.2892   8.4627   2.8335   8.3052   3.8846   27.792   5.2883   26.740   7.1307 1.052408 8.877702 
1 1 1   26    3    2 o   22.529   4.3958   4.4816   2.2555   1.1755   2.8121   10.445   3.7767   14.683   6.0109   30.374   6.4156 -15.69137 8.791552 
1 1 1   26    3    3 o   14.103   4.3455  -0.3774   2.3750   1.2824   3.3028  -2.1547   3.4176   15.664   6.4778   12.542   5.7940 3.122186 8.690947 
1 1 1   26    3    4 o   34.672   3.4996   12.232   2.3708   15.419   3.8949   10.355   2.9881   38.042   5.1193   31.302   4.7731 6.740049 6.999283 
1 1 1   26    3    5 o   20.558   4.7335   4.6977   2.2126   4.7802   2.8635   4.5754   3.4855   20.637   6.3334   20.479   7.0364 0.1587334 9.466995 
1 1 1   26    3    6 o   16.688   4.4341   1.7235   2.1749  -0.6372   2.8975   4.7699   3.2915   12.687   5.6446   20.689   6.8397 -8.001997 8.868113 
1 1 1   26    3    7 o   35.259   4.5177   15.136   2.9259   19.191   3.8136   9.3338   4.5618   42.688   4.4669   27.830   7.8541 14.85795 9.035456 
1 1 1   26    3    8 f   27.656   4.2688   8.6349   2.2938   8.1565   3.1583   9.1690   3.3369   26.834   6.0320   28.478   6.0420 -1.644106 8.537592 
1 1 1   26    3    9 o   17.252   4.7710   2.1174   2.3690   4.0591   3.8181   0.9020   3.0207   19.862   7.3097   14.642   6.1335 5.219935 9.542060 
1 1 1   26    3   10 o   24.448   4.7092   6.8621   2.3303   6.6437   3.0000   7.1944   3.6999   24.120   6.1888   24.775   7.0995 -0.6552219 9.418302 
1 1 1   26    3   11 o   56.703   4.2612   36.511   4.3398   38.529   5.2333   32.069   7.7656   60.543   4.3219   52.862   7.3452 7.681625 8.522412 
1 1 1   26    3   12 o   42.615   4.7345   19.998   3.6712   18.846   4.4265   22.537   6.5707   41.779   5.2975   43.451   7.8485 -1.671616 9.469039 
1 1 1   26    3   13 o   22.668   5.3761   5.9601   2.9044   4.7495   4.0490   7.2431   4.1684   20.814   7.5404   24.523   7.6650 -3.709112 10.75219 
1 1 1   26    3   14 o   29.838   4.5187   10.368   2.5843   10.677   3.3725   9.9276   4.0222   30.803   5.6879   28.872   7.0229 1.931011 9.037381 
1 1 1   26    3   15 o   31.997   4.4113   11.556   2.6808   10.530   3.4500   13.120   4.2589   30.424   5.8797   33.570   6.5779 -3.145338 8.822658 
1 1 1   26    3   16 o   30.454   4.3100   10.275   2.4848   8.6841   3.1463   12.912   4.0506   27.491   5.8929   33.418   6.2913 -5.927172 8.620085 
1 1 1   26    3   17 o   21.498   4.9006   5.5896   2.4651   6.6568   3.1397   3.8745   3.9805   23.698   6.4522   19.297   7.3779 4.401203 9.801239 
1 1 1   26    3   18 o   18.685   5.1835   3.0231   2.7618   1.7986   3.4775   5.1146   4.5448   16.178   6.6638   21.191   7.9416 -5.012798 10.36705 
1 1 1   26    3   19 o   24.096   6.2753   7.1027   3.8831   8.8595   6.3431   6.0497   4.9108   25.757   9.4272   22.435   8.2853 3.322689 12.55064 
1 1 1   26    3   20 o   30.876   10.839   14.895   8.3081   14.895   8.3081  ?   ?    30.876   10.839  ?   ?       ?      ? 
1 1 1   26    3   21 f   31.544   5.5323   13.768   3.8560   18.214   5.0230   7.3884   6.0169   39.502   6.3578   23.586   9.0555 15.91642 11.06456 
1 1 1   26    3   22 o   28.669   5.6769   9.0411   2.7446   7.7740   3.0122   15.238   6.6615   25.463   6.0053   31.874   9.6357 -6.411589 11.35387 
1 1 1   26    3   23 o   18.607   4.6292   4.0200   2.0943   4.0701   2.6162   3.9306   3.4946   18.593   6.0979   18.621   6.9667 -0.2778816E-01 9.258442 
1 1 1   26    3   24 o   11.461   3.7441  -1.3890   1.9006  -1.8056   2.3538  -0.6085   3.2218   9.9891   4.6811   12.933   5.8448 -2.943566 7.488291 
1 1 1   26    3   25 o   26.002   4.5194   7.7530   2.1753   6.5448   2.5765   10.752   4.0592   23.322   5.5886   28.681   7.1042 -5.359394 9.038898 
1 1 1   26    3   26 o   17.001   4.5709   3.1548   2.0366   3.0636   2.4364   3.3665   3.7107   16.402   5.8582   17.599   7.0181 -1.196854 9.141847 
1 1 1   26    3   27 o   17.424   4.7506   3.3331   2.2692   2.9471   2.8309   4.0270   3.7951   16.410   6.2372   18.438   7.1674 -2.028234 9.501278 
1 1 1   26    3   28 o   13.701   3.9590   1.1975   1.9259   2.9037   2.2908  -2.9162   3.5570   15.853   5.6786   11.549   5.5180 4.304097 7.918061 
1 1 1   26    4    0 o   66.620   3.1717   46.055   5.9212   46.055   5.9212   46.055   5.9212   66.620   4.4854   66.620   4.4854 -0.000000 0.000000 
1 1 1   26    4    1 o   39.438   3.5995   15.970   2.7578   14.275   3.4441   18.999   4.6036   36.806   4.6787   42.070   5.4714 -5.263897 7.199056 
1 1 1   26    4    2 o   42.722   3.6774   19.526   3.1240   20.081   4.2428   18.867   4.6169   43.552   4.8710   41.891   5.5106 1.660862 7.354766 
1 1 1   26    4    3 o   21.600   4.1992   4.5623   2.1226   9.1417   3.2479   1.1480   2.8044   28.591   5.8814   14.609   5.9953 13.98269 8.398424 
1 1 1   26    4    4 o   25.183   4.5045   7.2008   2.2571   7.6929   3.4264   6.8236   3.0000   25.852   6.6027   24.514   6.1291 1.338263 9.008940 
1 1 1   26    4    5 o   22.811   4.3041   5.7926   2.1908   2.5719   3.0749   9.1132   3.1222   17.003   6.4893   28.619   5.6560 -11.61614 8.608212 
1 1 1   26    4    6 o   19.525   4.4637   2.2788   2.2616  -0.9912   2.7916   8.5238   3.8579   12.089   5.4534   26.961   7.0681 -14.87184 8.927368 
1 1 1   26    4    7 o   19.998   4.6856   4.4566   2.2673   5.6804   2.9418   2.6663   3.5582   22.304   6.3113   17.692   6.9272 4.611195 9.371161 
1 1 1   26    4    8 o   66.448   3.0136   47.166   3.8630   42.394   6.1403   50.292   4.9697   63.151   4.8616   69.746   3.5627 -6.595226 6.027267 
1 1 1   26    4    9 o   32.897   4.1347   11.984   2.6508   12.585   3.6632   11.323   3.8407   34.192   5.3568   31.602   6.2998 2.590223 8.269400 
1 1 1   26    4   10 o   27.356   4.8022   8.6585   2.6183   9.6976   3.8350   7.7514   3.5834   28.928   6.7462   25.785   6.8363 3.142761 9.604463 
1 1 1   26    4   11 o   28.126   4.8994   9.0213   2.7511   11.841   4.2153   6.9288   3.6311   31.955   6.7990   24.297   7.0563 7.657963 9.798855 
1 1 1   26    4   12 o   13.191   4.2689  -1.6564   2.5413  -0.8595   3.4510  -2.6005   3.7562   13.568   6.0949   12.814   5.9787 0.7539730 8.537726 
1 1 1   26    4   13 f   29.082   5.2173   10.247   3.0707   11.915   4.2785   8.4758   4.4097   31.836   6.9133   26.328   7.8159 5.508131 10.43465 
1 1 1   26    4   14 o   26.636   4.6794   8.6471   2.5085   10.119   3.2549   6.4943   3.9368   29.985   5.6349   23.286   7.4722 6.698366 9.358727 
1 1 1   26    4   15 o   24.157   4.9184   6.7672   2.4664   5.7807   3.1665   8.2892   3.9330   22.179   6.6310   26.135   7.2659 -3.956293 9.836892 
1 1 1   26    4   16 o   14.983   4.3720   1.1963   2.2108   2.5424   2.8103  -0.9892   3.5810   16.394   6.2193   13.572   6.1464 2.821747 8.744071 
1 1 1   26    4   17 o   23.435   4.8238   6.8440   2.6456   9.4660   3.4377   3.0352   4.1433   28.475   6.2085   18.395   7.3846 10.07997 9.647642 
1 1 1   26    4   18 o   22.929   4.8020   5.3037   2.5567   1.9808   3.2459   10.735   4.1498   16.088   6.5039   29.769   7.0666 -13.68028 9.603986 
1 1 1   26    4   19 o   45.403   4.3177   22.654   3.8230   20.220   4.8096   26.830   6.3007   42.585   5.6470   48.221   6.5331 -5.635494 8.635411 
1 1 1   26    4   20 o   46.413   5.0910   23.699   4.7257   23.699   4.7257  ?   ?    46.413   5.0910  ?   ?       ?      ? 
1 1 1   26    4   21 o   22.922   7.8891   6.7726   4.3828   6.7726   4.3828  ?   ?    22.922   7.8891  ?   ?       ?      ? 
1 1 1   26    4   22 o   16.074   7.0809   0.9058   4.4147   0.9058   4.4147  ?   ?    16.074   7.0809  ?   ?       ?      ? 
1 1 1   26    4   23 o   25.062   4.0648   6.8892   2.8671  -2.7891   4.1870   15.433   3.9341   13.084   6.1552   37.040   5.3106 -23.95583 8.129502 
1 1 1   26    4   24 f   17.912   4.6393   3.0392   2.2260   1.1660   2.8419   6.0126   3.5805   14.118   5.9331   21.706   7.1337 -7.587825 9.278540 
1 1 1   26    4   25 o   29.242   4.8427   11.324   2.9142   14.116   3.9287   7.9077   4.3453   34.699   5.6611   23.784   7.8588 10.91521 9.685446 
1 1 1   26    4   26 o   21.794   5.0922   6.3532   2.6851   7.8364   3.5896   4.4691   4.0458   24.451   6.9885   19.136   7.4083 5.315235 10.18439 
1 1 1   26    4   27 o   20.771   5.3163   5.7395   2.8826   4.5755   4.1410   6.8339   4.0151   19.204   7.4825   22.338   7.5542 -3.133873 10.63266 
1 1 1   26    5    0 o   38.338   3.9297   15.787   4.1121   15.787   4.1121   15.787   4.1121   38.338   5.5574   38.338   5.5574 -0.000000 0.000000 
1 1 1   26    5    1 f   31.351   5.3767   11.248   3.2676   13.638   5.3395   9.8172   4.1316   33.721   8.0227   28.982   7.1604 4.739347 10.75341 
1 1 1   26    5    2 o   27.411   4.6608   8.4311   2.4586   9.5026   4.0614   7.8113   3.0890   28.508   7.1334   26.313   6.0005 2.195461 9.321614 
1 1 1   26    5    3 o   36.908   3.8322   15.056   2.6609   13.558   4.1960   16.064   3.4415   34.701   6.2761   39.114   4.3993 -4.413109 7.664413 
1 1 1   26    5    4 o   17.229   4.1670   2.7082   1.9163   5.0114   2.6849   0.3165   2.7359   21.072   6.0510   13.386   5.7306 7.685588 8.333902 
1 1 1   26    5    5 o   17.281   4.2810   2.6652   1.9668   0.6473   2.7154   4.8918   2.8525   13.747   5.7894   20.816   6.3079 -7.068761 8.561960 
1 1 1   26    5    6 o   21.492   4.3800   5.3784   2.2927   8.1815   2.9492   1.0965   3.6451   27.060   5.6351   15.924   6.7070 11.13618 8.760042 
1 1 1   26    5    7 o   24.112   5.2749   6.8525   2.8270   5.9048   4.1290   7.6888   3.8787   22.684   7.6606   25.539   7.2534 -2.854286 10.54971 
1 1 1   26    5    8 f   18.209   4.7363   3.1892   2.2710   4.0841   3.4209   2.4840   3.0367   19.615   6.9481   16.804   6.4385 2.811438 9.472636 
1 1 1   26    5    9 o   31.245   4.4439   11.134   2.6727   11.780   3.6514   10.389   3.9226   32.494   5.8301   29.995   6.7083 2.498518 8.887721 
1 1 1   26    5   10 o   38.711   3.8228   16.369   2.9135   14.583   4.3412   17.832   3.9301   36.463   5.9530   40.960   4.7975 -4.496979 7.645561 
1 1 1   26    5   11 o   25.704   5.0933   7.7995   2.6991   8.0324   4.1717   7.6318   3.5398   25.876   7.5790   25.531   6.8063 0.3448029 10.18662 
1 1 1   26    5   12 o   29.503   4.6230   8.8262   2.5569   6.0771   3.0722   15.022   4.6121   22.896   6.4402   36.110   6.6342 -13.21435 9.246001 
1 1 1   26    5   13 o   20.315   4.5318   4.7747   2.2165   6.5009   2.8637   2.1952   3.5006   23.771   6.0155   16.859   6.7795 6.911451 9.063523 
1 1 1   26    5   14 o   25.890   4.9179   8.2334   2.8219   4.2319   4.1856   11.568   3.8209   20.070   7.5970   31.709   6.2473 -11.63962 9.835797 
1 1 1   26    5   15 o   24.737   4.5816   7.2990   2.3336   8.7493   3.2103   5.6741   3.3981   27.562   5.9912   21.911   6.9331 5.650614 9.163145 
1 1 1   26    5   16 o   24.153   4.7594   7.4055   2.4988   9.0625   3.1081   4.3773   4.2018   28.182   5.7136   20.124   7.6134 8.057814 9.518896 
1 1 1   26    5   17 o   53.795   3.8314   33.375   3.8759   40.597   5.1519   23.955   5.8834   61.859   4.1642   45.732   6.4326 16.12737 7.662805 
1 1 1   26    5   18 o   35.526   4.6541   14.770   3.1718   14.345   4.2561   15.302   4.7569   35.168   6.2771   35.885   6.8732 -0.7173309 9.308190 
1 1 1   26    5   19 o   15.740   4.5061   1.0005   2.4552   4.0289   3.3814  -2.3760   3.5705   19.066   6.8923   12.415   5.8065 6.650857 9.012178 
1 1 1   26    5   20 o   11.687   4.0590  -2.8917   2.1683  -2.0631   2.3095  -9.0517   6.2970   9.7323   4.5763   13.641   6.7052 -3.908996 8.118024 
1 1 1   26    5   21 o   15.634   4.6627   1.4971   2.5177   2.5955   3.0384  -0.9091   4.4972   16.409   6.4061   14.859   6.7769 1.549777 9.325483 
1 1 1   26    5   22 o   16.065   4.8158   1.7792   2.6205   2.7540   3.0256  -1.1470   5.2421   16.536   6.4055   15.593   7.1929 0.9428530 9.631611 
1 1 1   26    5   23 o   15.009   6.4742   0.9444   3.5401   0.9444   3.5401  ?   ?    15.009   6.4742  ?   ?       ?      ? 
1 1 1   26    5   24 o   14.031   4.6853  -2.7323   3.2830  -0.9976   5.4123  -3.7421   4.1294   15.743   7.2797   12.320   5.9005 3.422814 9.370695 
1 1 1   26    5   25 o   22.054   5.7257   6.8717   3.3083   5.5359   5.9780   7.4614   3.9720   20.711   8.6489   23.398   7.5052 -2.686790 11.45131 
1 1 1   26    5   26 o   46.281   3.3576   22.681   2.9852   19.526   3.6566   28.984   5.1689   42.130   4.3396   50.432   5.1246 -8.301682 6.715211 
1 1 1   26    5   27 o   16.395   4.6023   2.8186   2.2425   3.3169   2.7813   1.8928   3.7910   16.917   6.2375   15.873   6.7688 1.044492 9.204539 
1 1 1   26    6    0 o   13.729   5.9358   2.3305   4.2908   2.3305   4.2908   2.3305   4.2908   13.729   8.3945   13.729   8.3945 -0.000000 0.000000 
1 1 1   26    6    1 o   22.920   5.0588   4.6185   2.4648   10.232   4.7240   2.5188   2.8892   29.142   7.9053   16.698   6.3144 12.44426 10.11759 
1 1 1   26    6    2 o   22.040   4.6582   6.0039   2.5032   0.6454   4.6681   8.1666   2.9656   17.046   7.3947   27.034   5.6668 -9.987629 9.316333 
1 1 1   26    6    3 o   20.710   4.5234   4.7558   2.1074   6.1375   3.0344   3.4683   2.9291   23.154   6.3604   18.266   6.4334 4.888218 9.046712 
1 1 1   26    6    4 o   20.168   4.4830   4.4456   2.1385   6.3736   2.9783   2.3936   3.0725   23.622   6.2185   16.715   6.4590 6.906435 8.965961 
1 1 1   26    6    5 o   38.366   3.3064   15.400   2.5182   18.263   3.7735   13.101   3.3813   41.608   4.5346   35.125   4.8133 6.482693 6.612891 
1 1 1   26    6    6 o   23.089   4.7314   6.4293   2.4593   8.2492   3.1135   3.4104   4.0101   27.039   5.9199   19.138   7.3825 7.900139 9.462852 
1 1 1   26    6    7 o   17.608   4.8853   2.6032   2.5129   2.8953   3.3790   2.2417   3.7590   17.805   6.8006   17.412   7.0155 0.3932648 9.770598 
1 1 1   26    6    8 o   17.071   4.5787   2.6486   2.1700   3.2223   2.8371   1.8398   3.3685   17.769   6.3242   16.373   6.6228 1.396431 9.157304 
1 1 1   26    6    9 o   20.926   5.0520   4.8879   2.5132   4.4741   4.0523   5.1465   3.2037   20.576   7.5346   21.275   6.7320 -0.6983299 10.10392 
1 1 1   26    6   10 o   30.343   4.6318   10.502   2.8145   7.0854   3.8840   14.279   4.0843   24.470   7.3497   36.216   5.6388 -11.74644 9.263556 
1 1 1   26    6   11 o   11.785   3.9145  -2.7905   2.3462  -3.0712   3.5914  -2.5815   3.0990   12.152   5.7119   11.418   5.3542 0.7341051 7.829031 
1 1 1   26    6   12 o   24.226   4.4590   7.0427   2.2108   8.2178   2.8434   5.2461   3.5157   27.104   5.4370   21.348   7.0688 5.755865 8.917926 
1 1 1   26    6   13 o   29.488   4.7878   9.3821   2.6728   7.1534   3.2692   13.875   4.6415   24.693   6.5220   34.284   7.0112 -9.591616 9.575640 
1 1 1   26    6   14 o   68.151   3.0654   49.000   4.1397   51.293   6.3496   47.306   5.4595   69.301   4.5812   67.001   4.0742 2.300461 6.130766 
1 1 1   26    6   15 o   31.919   4.2128   11.223   2.5993   8.1619   3.4115   15.460   4.0135   26.280   6.5148   37.557   5.3431 -11.27722 8.425682 
1 1 1   26    6   16 o   14.159   4.3931  -0.0386   2.4327   1.0406   3.2117  -1.4911   3.7262   14.897   6.2862   13.421   6.1385 1.476345 8.786210 
1 1 1   26    6   17 o   19.573   4.6703   2.9549   2.3660  -0.0102   2.9559   8.2418   3.9470   13.266   5.8193   25.879   7.3064 -12.61265 9.340640 
1 1 1   26    6   18 o   21.227   5.1196   5.3420   2.7400   7.0017   3.5904   3.0270   4.2402   24.006   7.0311   18.448   7.4436 5.558287 10.23929 
1 1 1   26    6   19 o   37.523   4.3210   16.187   3.1665   15.025   4.4563   17.372   4.5003   35.715   6.4772   39.331   5.7211 -3.615574 8.642042 
1 1 1   26    6   20 o   19.511   4.6258   4.2538   2.9318   7.8395   3.2522 -11.2997   6.7734   25.504   6.3844   13.518   6.6958 11.98679 9.251673 
1 1 1   26    6   21 o   26.424   5.0095   8.8320   2.6648   8.8119   3.4077   8.8637   4.2755   26.879   6.4184   25.969   7.6933 0.9092197 10.01908 
1 1 1   26    6   22 o   38.232   3.9135   16.726   2.9307   17.151   3.8322   16.128   4.5487   39.347   4.8697   37.116   6.1276 2.231300 7.826991 
1 1 1   26    6   23 o   22.943   6.0151   6.4399   3.2660   5.8158   3.7185   8.5462   6.8308   21.504   7.2699   24.383   9.5851 -2.879599 12.03023 
1 1 1   26    6   24 o   17.199   6.8187   3.1124   3.4842   3.1124   3.4842  ?   ?    17.199   6.8187  ?   ?       ?      ? 
1 1 1   26    6   25 o   22.854   5.5620   6.7069   3.0446   4.6408   3.8432   10.189   4.9892   19.294   7.2865   26.415   8.4053 -7.121332 11.12399 
1 1 1   26    6   26 o   23.367   5.8345   7.8078   3.3961   7.9227   4.5410   7.6620   5.1160   23.695   8.0337   23.038   8.4630 0.6574593 11.66891 
1 1 1   26    6   27 o   26.864   5.6624   10.777   3.4735   13.302   4.6218   7.5005   5.2654   31.317   7.4726   22.410   8.5096 8.907707 11.32487 
1 1 1   26    7    0 f   45.284   3.4835   21.862   4.3692   21.862   4.3692   21.862   4.3692   45.284   4.9264   45.284   4.9264 -0.000000 0.000000 
1 1 1   26    7    1 o   17.529   4.5677   2.1670   2.5930  -4.4313   4.4752   5.5016   3.1814   13.124   6.2480   21.934   6.6647 -8.809656 9.135383 
1 1 1   26    7    2 o   35.874   3.7099   13.883   2.6245   13.326   4.0021   14.302   3.4764   35.011   5.7155   36.737   4.7315 -1.725742 7.419800 
1 1 1   26    7    3 o   18.671   4.7487   3.5958   2.2452   3.1718   3.6088   3.8636   2.8679   18.431   7.0314   18.911   6.3844 -0.4798737 9.497443 
1 1 1   26    7    4 o   20.920   4.7930   4.9251   2.2869   5.0301   3.2654   4.8241   3.2038   21.105   6.8085   20.736   6.7480 0.3696194 9.585956 
1 1 1   26    7    5 o   42.488   3.0877   19.052   2.6103   17.389   3.7543   20.609   3.6319   40.558   4.6284   44.418   4.0883 -3.860104 6.175394 
1 1 1   26    7    6 o   14.858   4.5924   0.0529   2.5744  -0.0960   3.8487   0.1735   3.4632   15.075   6.6262   14.641   6.3604 0.4340830 9.184837 
1 1 1   26    7    7 o   14.696   4.4446   0.6019   2.2877   1.3448   2.8025  -0.8821   3.9608   14.821   6.0228   14.571   6.5378 0.2506037 8.889135 
1 1 1   26    7    8 o   26.161   4.3896   7.8256   2.2583   7.9435   3.0690   7.6863   3.3349   26.500   5.9385   25.822   6.4658 0.6783104 8.779146 
1 1 1   26    7    9 o   26.270   4.9512   8.1173   2.6462   8.0949   3.8459   8.1375   3.6466   26.170   7.1479   26.369   6.8530 -0.1984921 9.902347 
1 1 1   26    7   10 o   13.914   4.3819  -0.9427   2.4810   0.8879   3.7343  -2.3892   3.3195   15.769   6.7210   12.060   5.6242 3.708913 8.763801 
1 1 1   26    7   11 o   62.578   2.7956   41.209   3.4749   43.852   4.7586   38.189   5.0864   64.936   3.6641   60.220   4.2232 4.716808 5.591122 
1 1 1   26    7   12 o   24.899   4.8665   7.3287   2.4841   7.2076   3.2623   7.4957   3.8322   24.816   6.4970   24.982   7.2471 -0.1667614 9.733006 
1 1 1   26    7   13 o   20.559   4.9303   1.2766   2.3675  -1.3310   2.6591   11.249   5.2001   11.366   5.1933   29.752   8.3821 -18.38513 9.860540 
1 1 1   26    7   14 o   37.480   4.1580   15.738   3.0158   13.140   4.1524   18.639   4.3873   33.671   6.3974   41.289   5.3130 -7.618099 8.315924 
1 1 1   26    7   15 o   17.124   4.9538   1.0480   2.1461   0.0637   2.3635   5.6727   5.1230   12.108   5.2572   22.141   8.3977 -10.03300 9.907575 
1 1 1   26    7   16 o   17.212   4.5305   2.9038   2.2518   4.4509   2.7517  -0.2321   3.9177   19.649   6.2412   14.774   6.5687 4.874588 9.060961 
1 1 1   26    7   17 o   34.455   3.5923   12.710   2.4519   11.132   3.2140   14.907   3.7925   31.974   5.0258   36.935   5.1341 -4.960535 7.184538 
1 1 1   26    7   18 o   22.952   3.8820   4.8386   2.2109  -0.0844   2.8805   11.896   3.4490   13.013   5.7261   32.891   5.2431 -19.87779 7.763909 
1 1 1   26    7   19 o   18.729   4.7109   1.0192   2.2422  -1.5562   2.5720   9.1733   4.5765   10.847   5.0168   26.611   7.9750 -15.76437 9.421737 
1 1 1   26    7   20 o   26.392   5.9618   7.4792   2.7909   6.3605   3.0325   13.671   7.1343   22.893   6.3853   29.891   10.070 -6.998949 11.92356 
1 1 1   26    7   21 o   19.660   4.6208   4.6934   2.3738   6.8004   3.0332   1.3634   3.8132   23.573   6.3077   15.747   6.7542 7.826337 9.241541 
1 1 1   26    7   22 o   14.796   4.4037   0.9737   2.1209   0.0814   2.6077   2.7174   3.6452   12.473   5.4686   17.118   6.9039 -4.645268 8.807312 
1 1 1   26    7   23 o   17.185   4.6850   2.4991   2.4985   5.3525   3.5068  -0.4426   3.5606   20.708   7.0598   13.661   6.1609 7.046465 9.370063 
1 1 1   26    7   24 f   16.485   5.2195   1.1170   2.4734   0.6983   2.6488   3.9668   6.9108   13.086   5.6216   19.883   8.7960 -6.797233 10.43902 
1 1 1   26    7   25 o   18.265   4.8924   3.9385   2.4252   3.9054   3.1205   3.9889   3.8538   18.080   6.6127   18.450   7.2122 -0.3698215 9.784855 
1 1 1   26    7   26 o   39.514   3.9072   17.075   2.9910   13.126   3.7419   24.063   4.9777   33.516   5.5823   45.513   5.4684 -11.99713 7.814437 
1 1 1   26    7   27 o   35.089   4.9963   15.774   3.1294   15.279   3.7100   16.995   5.8258   36.345   5.1039   33.832   8.5909 2.512558 9.992673 
1 1 1   26    8    0 o   51.256   3.9446   28.242   5.5999   28.242   5.5999   28.242   5.5999   51.256   5.5785   51.256   5.5785 -0.000000 0.000000 
1 1 1   26    8    1 o   69.213   2.7823   49.108   3.7681   46.304   4.7981   53.621   6.0869   66.909   3.5855   71.518   4.2555 -4.609497 5.564634 
1 1 1   26    8    2 o   24.985   4.9576   7.1634   2.7066   4.4080   3.7468   10.170   3.9141   20.314   7.2639   29.656   6.7489 -9.341536 9.915257 
1 1 1   26    8    3 o   29.884   4.4721   10.306   2.6002   8.5576   4.0144   11.570   3.4129   26.913   7.2817   32.855   5.1940 -5.941948 8.944294 
1 1 1   26    8    4 o   29.776   4.5610   10.243   2.6231   9.3012   3.9650   10.977   3.4981   28.176   7.0470   31.375   5.7923 -3.198658 9.122043 
1 1 1   26    8    5 o   76.243   2.5166   60.099   3.8352   57.528   5.4017   62.713   5.4463   74.554   3.6227   77.933   3.4942 -3.379036 5.033238 
1 1 1   26    8    6 o   31.770   4.9976   11.564   3.0720   13.612   4.7484   10.090   4.0287   34.131   7.1825   29.409   6.9508 4.721533 9.995154 
1 1 1   26    8    7 o   20.642   5.2762   4.6687   2.7076   5.4176   3.0999   2.2586   5.5611   21.763   6.5720   19.520   8.2560 2.242741 10.55234 
1 1 1   26    8    8 o   9.4998   3.2630  -4.7387   1.9108  -2.2445   2.8931  -6.6683   2.5447   11.212   5.2373   7.7873   3.8935 3.424856 6.525989 
1 1 1   26    8    9 o   33.084   4.2795   12.371   2.7362   11.165   4.0728   13.364   3.6940   30.975   6.7613   35.194   5.2481 -4.218649 8.559012 
1 1 1   26    8   10 o   43.376   3.6942   20.443   3.1454   25.040   4.5005   16.052   4.3979   48.518   4.6380   38.235   5.7512 10.28302 7.388332 
1 1 1   26    8   11 o   22.048   4.7760   5.6929   2.3105   6.0984   3.1299   5.2073   3.4251   22.852   6.5237   21.243   6.9772 1.609600 9.551970 
1 1 1   26    8   12 o   39.266   3.4397   16.694   2.6604   17.435   3.5314   15.720   4.0456   40.554   4.3539   37.977   5.3264 2.576992 6.879437 
1 1 1   26    8   13 f   21.012   4.6587   5.4736   2.2954   6.7361   2.6798   1.9944   4.4485   24.312   5.6194   17.711   7.4321 6.601250 9.317419 
1 1 1   26    8   14 o   40.061   3.7553   17.087   2.7864   16.277   3.3359   18.957   5.0679   39.158   4.2595   40.963   6.1859 -1.805542 7.510606 
1 1 1   26    8   15 o   26.431   5.9959   9.0561   3.6570   7.2870   5.2526   10.720   5.0945   24.063   8.6010   28.799   8.3563 -4.735769 11.99187 
1 1 1   26    8   16 o   40.027   4.4736   19.183   2.9669   20.175   3.4825   16.556   5.6663   43.714   3.9832   36.340   8.0117 7.373772 8.947267 
1 1 1   26    8   17 o   26.983   4.0647   7.7707   2.3147   3.0024   3.0139   14.628   3.6144   17.268   6.4680   36.698   4.9245 -19.43005 8.129306 
1 1 1   26    8   18 o   21.100   4.4252   5.3682   2.2208   7.6654   2.9146   2.1882   3.4291   25.699   5.8069   16.502   6.6791 9.197336 8.850469 
1 1 1   26    8   19 o   15.759   4.7406   1.0431   2.2233   0.4319   2.5255   3.1481   4.6870   12.797   5.4931   18.722   7.7279 -5.924501 9.481271 
1 1 1   26    8   20 o   13.949   4.3055   0.7094   2.0113   1.0628   2.2770  -0.5454   4.2905   13.106   5.3943   14.792   6.7118 -1.685750 8.610909 
1 1 1   26    8   21 o   15.681   4.4055   1.7601   2.2968   3.9836   2.9793  -1.4974   3.6061   18.448   6.4893   12.913   5.9601 5.534963 8.811040 
1 1 1   26    8   22 o   11.226   3.7572  -3.2009   2.2158  -4.8718   2.9143  -0.9114   3.4114   9.3826   4.5961   13.070   5.9450 -3.687079 7.514435 
1 1 1   26    8   23 o   34.926   4.2806   14.793   2.8013   15.890   3.6140   13.142   4.4338   37.774   4.7837   32.077   7.1000 5.697845 8.561205 
1 1 1   26    8   24 o   36.667   4.4457   17.107   2.9695   19.404   3.7878   13.444   4.7833   41.792   4.5317   31.543   7.6499 10.24887 8.891436 
1 1 1   26    8   25 o   26.959   5.6541   10.383   3.0469   10.582   3.3969   9.5635   6.8923   29.552   5.9563   24.366   9.6124 5.185165 11.30825 
1 1 1   26    8   26 o   45.397   3.6176   23.181   3.1859   21.837   4.0072   25.491   5.2525   44.270   4.5259   46.524   5.6450 -2.254593 7.235254 
1 1 1   26    9    0 o   47.356   2.9671   23.460   3.9150   23.460   3.9150   23.460   3.9150   47.356   4.1961   47.356   4.1961 -0.000000 0.000000 
1 1 1   26    9    1 o   14.565   4.4164   0.1277   2.2829  -0.9615   2.9402   1.7811   3.6227   12.455   5.6085   16.675   6.8236 -4.220116 8.832767 
1 1 1   26    9    2 o   34.628   4.3171   13.940   2.8021   16.988   3.7424   10.051   4.2274   40.068   4.6701   29.188   7.2623 10.88009 8.634265 
1 1 1   26    9    3 o   32.197   4.2624   10.832   2.6302   7.6457   3.3261   16.149   4.2969   25.773   6.4594   38.620   5.5631 -12.84660 8.524770 
1 1 1   26    9    4 o   50.599   3.6248   27.678   3.5813   21.071   5.0334   34.451   5.0967   44.009   5.7186   57.189   4.4560 -13.17939 7.249686 
1 1 1   26    9    5 o   25.010   5.8912   5.7519   3.0614   12.210   6.4077   3.8417   3.4848   30.747   9.4821   19.274   6.9940 11.47316 11.78243 
1 1 1   26    9    6 o   23.793   6.0056   6.4963   3.5091   6.3174   4.3559   6.8272   5.9228   23.273   7.8683   24.314   9.0751 -1.041758 12.01119 
1 1 1   26    9    7 o   45.286   3.4313   20.809   2.9986   18.082   3.6974   26.050   5.1252   41.377   4.4680   49.196   5.2090 -7.819317 6.862691 
1 1 1   26    9    8 o   50.839   2.8399   26.973   2.8758   26.230   3.8752   27.885   4.2904   50.145   3.8640   51.533   4.1628 -1.387154 5.679717 
1 1 1   26    9    9 o   42.437   3.7041   19.480   3.1316   21.629   4.4799   17.426   4.3792   44.874   4.9916   40.000   5.4740 4.873547 7.408204 
1 1 1   26    9   10 o   64.574   3.0185   43.948   3.8773   44.836   5.8110   43.235   5.2055   64.995   4.4703   64.152   4.0572 0.8433380 6.036930 
1 1 1   26    9   11 o   46.567   3.0701   22.853   2.8475   21.654   3.8228   24.346   4.2678   45.275   4.2218   47.859   4.4587 -2.583855 6.140289 
1 1 1   26    9   12 o   13.645   4.2757  -0.2912   2.2491  -0.5090   2.8497   0.0687   3.6623   12.580   5.5973   14.711   6.4650 -2.131042 8.551367 
1 1 1   26    9   13 o   11.592   3.7308  -1.2488   1.9334   0.0930   2.3862  -3.8138   3.2990   12.208   5.2912   10.976   5.2611 1.231354 7.461593 
1 1 1   26    9   14 o   21.092   5.2004   5.0986   2.4893   5.1860   2.8548   4.8210   5.0850   21.064   6.2960   21.121   8.2788 -0.5688667E-01 10.40081 
1 1 1   26    9   15 o   20.934   5.4446   4.7327   3.1147   2.4387   4.3523   7.1408   4.4594   17.944   7.4293   23.924   7.9612 -5.979799 10.88921 
1 1 1   26    9   16 o   15.962   4.5350   1.9931   2.1931   1.8702   2.8965   2.1582   3.3575   15.465   6.1884   16.459   6.6308 -0.9940033 9.069904 
1 1 1   26    9   17 o   25.922   4.7431   8.1298   2.4845   8.6787   3.4070   7.5063   3.6310   27.058   6.3900   24.786   7.0110 2.271841 9.486123 
1 1 1   26    9   18 o   43.467   3.5662   20.912   3.0623   24.026   4.2952   17.693   4.3672   47.144   4.5554   39.789   5.4880 7.354939 7.132306 
1 1 1   26    9   19 o   15.774   4.5448   2.0523   2.1808   2.8482   2.4723  -0.7389   4.6296   16.343   5.8949   15.205   6.9187 1.138327 9.089507 
1 1 1   26    9   20 o   23.789   4.7253   7.7788   2.4992   9.3863   2.9645   3.8298   4.6465   28.485   5.3995   19.092   7.7563 9.392967 9.450647 
1 1 1   26    9   21 o   25.068   4.8469   7.9184   2.5327   6.5472   3.6208   9.2321   3.5439   22.706   7.1531   27.430   6.5425 -4.724297 9.693875 
1 1 1   26    9   22 o   21.713   4.9131   5.0597   2.5610   9.7614   4.1389   2.1429   3.2600   27.471   7.3762   15.956   6.4918 11.51534 9.826119 
1 1 1   26    9   23 o   18.061   4.8903   3.3002   2.5814   1.0989   3.4710   6.0247   3.8615   14.796   6.3968   21.326   7.3987 -6.530286 9.780537 
1 1 1   26    9   24 o   23.383   4.8820   7.4397   2.6396   9.6673   3.4510   4.2988   4.0978   27.847   6.3370   18.919   7.4281 8.927843 9.763960 
1 1 1   26    9   25 o   31.853   5.7274   16.114   3.6373   17.476   4.0509   10.446   8.2629   39.094   5.1809   24.612   10.216 14.48145 11.45486 
1 1 1   26    9   26 o   36.305   4.3241   15.784   3.0288   12.759   3.9942   19.877   4.6461   31.711   6.5215   40.900   5.6799 -9.188848 8.648201 
1 1 1   26   10    0 o   8.4305   4.0937  -1.4196   2.9920  -1.4196   2.9920  -1.4196   2.9920   8.4305   5.7893   8.4305   5.7893 -0.000000 0.000000 
1 1 1   26   10    1 o   17.838   4.7271   3.0425   2.2767   2.9582   3.3308   3.1164   3.1190   17.827   6.7685   17.849   6.6007 -0.2182770E-01 9.454228 
1 1 1   26   10    2 o   43.092   3.2787   19.780   2.8042   18.033   4.0883   21.333   3.8535   41.103   4.9731   45.080   4.2741 -3.976551 6.557464 
1 1 1   26   10    3 o   16.057   4.6670   1.5730   2.3927   1.8376   3.1337   1.2032   3.7052   16.006   6.4235   16.109   6.7723 -0.1025581 9.334096 
1 1 1   26   10    4 o   21.710   5.1349   5.3299   2.6401   4.4434   3.6880   6.2617   3.7810   20.276   7.2111   23.143   7.3123 -2.866894 10.26985 
1 1 1   26   10    5 f   30.176   5.4702   12.432   3.7980   3.6944   6.8588   16.295   4.5612   21.838   9.1993   38.514   5.9215 -16.67529 10.94035 
1 1 1   26   10    6 o   28.260   5.5217   10.319   3.3813   12.598   4.2217   6.2401   5.6475   33.062   6.6181   23.458   8.8406 9.604425 11.04334 
1 1 1   26   10    7 o   20.655   5.2038   4.6893   2.7126   4.4681   3.7143   4.9420   3.9708   20.248   7.2331   21.063   7.4833 -0.8148899 10.40753 
1 1 1   26   10    8 o   22.372   5.7262   1.8433   3.0674   13.275   6.7535  -1.1279   3.4430   31.456   9.7414   13.288   6.0219 18.16761 11.45242 
1 1 1   26   10    9 o   22.841   4.8057   5.6514   2.5261   2.7390   3.3533   9.4727   3.8410   17.385   6.7416   28.297   6.8505 -10.91202 9.611332 
1 1 1   26   10   10 o   47.924   3.0313   24.044   2.8872   21.997   3.8297   26.738   4.3945   45.643   4.1953   50.205   4.3766 -4.561775 6.062572 
1 1 1   26   10   11 o   34.725   3.5907   13.071   2.4895   13.065   3.4267   13.077   3.6229   34.797   4.9238   34.652   5.2275 0.1449165 7.181323 
1 1 1   26   10   12 o   21.353   4.5764   5.4076   2.1764   6.4439   2.8863   4.0416   3.3137   23.526   6.0888   19.179   6.8338 4.346926 9.152833 
1 1 1   26   10   13 o   17.382   4.8495   2.6582   2.3347   2.5583   2.7809   2.8968   4.2972   16.366   6.1931   18.398   7.4644 -2.032106 9.699073 
1 1 1   26   10   14 o   27.319   5.8376   7.9124   3.1560   5.6538   3.6520   14.575   6.2725   21.756   7.2046   32.883   9.1871 -11.12657 11.67511 
1 1 1   26   10   15 o   22.269   5.4117   5.7284   2.8904   4.4358   3.7450   7.6329   4.5457   19.921   7.2483   24.617   8.0379 -4.695436 10.82337 
1 1 1   26   10   16 o   15.450   4.4091   1.6979   2.1605   2.7824   2.8333   0.1912   3.3396   16.735   6.2707   14.166   6.1998 2.569720 8.818121 
1 1 1   26   10   17 o   31.288   4.0575   10.843   2.4569   8.5589   3.2142   14.054   3.8108   26.982   6.0989   35.593   5.3532 -8.611557 8.115039 
1 1 1   26   10   18 o   20.677   4.8322   5.1449   2.3201   4.7943   3.1838   5.5419   3.3878   20.051   6.7269   21.302   6.9391 -1.250900 9.664493 
1 1 1   26   10   19 o   20.171   4.7807   2.1074   2.3092  -0.6680   2.6495   10.877   4.7095   11.760   5.3083   28.582   7.9524 -16.82262 9.561320 
1 1 1   26   10   20 o   14.893   4.2795   1.3718   2.0237   0.0610   2.6579   3.1797   3.1214   12.529   5.5068   17.258   6.5523 -4.728687 8.559061 
1 1 1   26   10   21 o   16.163   4.4273   1.9520   2.2242   4.5389   3.1688  -0.5600   3.1227   19.493   6.7081   12.834   5.7797 6.658299 8.854620 
1 1 1   26   10   22 o   32.843   4.1656   12.748   2.6566   14.975   3.8313   10.685   3.6867   36.269   5.2818   29.416   6.4430 6.852602 8.331244 
1 1 1   26   10   23 o   50.588   3.0891   28.074   3.1131   26.526   4.1836   29.994   4.6599   49.156   4.2555   52.021   4.4789 -2.865601 6.178144 
1 1 1   26   10   24 o   35.717   4.6831   16.359   3.0961   13.684   5.0285   17.992   3.9292   31.512   7.9693   39.923   4.9210 -8.411064 9.366233 
1 1 1   26   10   25 o   16.828   4.8271   2.6825   2.5282   1.6155   3.3378   4.1185   3.8722   15.110   6.3937   18.546   7.2336 -3.436342 9.654204 
1 1 1   26   10   26 o   36.102   5.5783   23.804   4.3193   28.379   4.9464   9.1096   8.8638   49.617   4.9846   22.588   9.9812 27.02828 11.15661 
1 1 1   26   11    0 o   9.3546   4.4032  -0.3350   2.9984  -0.3350   2.9984  -0.3350   2.9984   9.3546   6.2271   9.3546   6.2271 -0.000000 0.000000 
1 1 1   26   11    1 o   46.376   3.3270   22.853   3.0855   22.631   4.3807   23.071   4.3465   46.127   4.7485   46.625   4.6611 -0.4977303 6.653928 
1 1 1   26   11    2 o   36.412   3.6414   14.391   2.6176   15.540   3.5407   13.007   3.8871   38.277   4.6251   34.548   5.6257 3.728939 7.282842 
1 1 1   26   11    3 o   37.329   3.5824   14.918   2.6653   14.487   3.6030   15.437   3.9608   36.822   4.8925   37.835   5.2343 -1.013172 7.164814 
1 1 1   26   11    4 o   19.244   5.0363   3.8003   2.6772   1.0412   4.6204   5.1948   3.2848   17.201   7.4079   21.287   6.8249 -4.085464 10.07256 
1 1 1   26   11    5 o   17.886   4.9447   2.8250   2.2532   2.9367   2.5287   2.3947   4.9639   16.905   5.9752   18.866   7.8801 -1.961119 9.889362 
1 1 1   26   11    6 o   52.382   3.7536   27.190   3.4136   24.770   3.8873   35.343   7.1354   48.618   3.9979   56.147   6.3542 -7.528648 7.507260 
1 1 1   26   11    7 o   36.078   4.4683   14.857   3.0599   9.8080   4.2021   20.556   4.4645   28.534   7.3263   43.622   5.1173 -15.08724 8.936531 
1 1 1   26   11    8 o   29.183   6.2778   11.254   3.7763   9.4826   8.0556   11.753   4.2752   26.864   10.442   31.501   6.9711 -4.637131 12.55553 
1 1 1   26   11    9 o   42.933   5.5481   24.389   3.6955   18.140   7.7568   26.223   4.2032   36.059   10.263   49.808   4.2194 -13.74885 11.09613 
1 1 1   26   11   10 o   14.426   4.4424   0.0977   2.2995   1.3461   3.9036  -0.5656   2.8456   16.343   6.9149   12.509   5.5788 3.834310 8.884736 
1 1 1   26   11   11 o   24.832   4.5043   7.2935   2.2363   7.5704   2.9347   6.9100   3.4536   25.650   5.8484   24.013   6.8521 1.636541 9.008609 
1 1 1   26   11   12 o   25.041   4.6411   7.3980   2.3399   6.8561   3.1213   8.0932   3.5357   24.091   6.3771   25.991   6.7447 -1.900192 9.282159 
1 1 1   26   11   13 o   25.830   5.2964   7.8198   2.9083   5.6069   3.7375   11.216   4.6304   21.682   7.2884   29.978   7.6869 -8.295357 10.59289 
1 1 1   26   11   14 o   27.713   4.6968   6.4579   3.0506   0.6379   3.7062   18.683   5.3715   15.243   6.6004   40.183   6.6839 -24.93921 9.393623 
1 1 1   26   11   15 o   11.431   3.7400  -1.5490   1.9713  -0.0268   2.2421  -6.7330   4.1378   11.690   5.0984   11.171   5.4733 0.5188723 7.480057 
1 1 1   26   11   16 o   36.178   5.0503   17.489   3.2830   11.311   5.7425   20.489   4.0013   28.788   8.9963   43.568   4.5921 -14.77972 10.10053 
1 1 1   26   11   17 o   18.855   4.6148   3.8999   2.0887   3.0844   2.6696   5.1873   3.3541   16.964   6.1249   20.746   6.9044 -3.781641 9.229593 
1 1 1   26   11   18 o   12.643   4.1026  -0.6995   2.0867  -0.0852   2.3563  -2.9315   4.4917   11.763   5.1776   13.522   6.3653 -1.758556 8.205162 
1 1 1   26   11   19 o   32.613   4.8771   13.681   2.8692   14.520   3.4182   11.680   5.2788   36.302   4.7081   28.925   8.5427 7.376284 9.754184 
1 1 1   26   11   20 o   21.925   4.9643   6.0126   2.4777   5.2530   3.5044   6.7719   3.5037   20.657   7.0574   23.192   6.9836 -2.534805 9.928629 
1 1 1   26   11   21 o   27.756   4.5268   9.5536   2.4994   11.917   3.5113   7.1269   3.5585   31.877   5.7147   23.634   7.0222 8.243610 9.053622 
1 1 1   26   11   22 o   24.984   4.8989   8.1910   2.5748   9.5875   3.5878   6.7080   3.6973   27.510   6.5963   22.459   7.2448 5.051470 9.797867 
1 1 1   26   11   23 o   19.643   4.8429   4.8625   2.3697   3.8528   3.3965   5.8202   3.3078   18.083   6.8439   21.203   6.8538 -3.120382 9.685741 
1 1 1   26   11   24 o   11.595   3.7884  -2.4918   2.1863   0.7795   3.1289  -5.6129   3.0562   13.954   6.0536   9.2373   4.5566 4.716332 7.576826 
1 1 1   26   11   25 o   19.575   4.8590   4.9731   2.3671   5.4508   3.2642   4.4433   3.4378   20.388   6.8113   18.762   6.9315 1.626020 9.718061 
1 1 1   26   12    0 o   12.704   5.2129   2.3567   3.0083   2.3567   3.0083   2.3567   3.0083   12.704   7.3721   12.704   7.3721 -0.000000 0.000000 
1 1 1   26   12    1 o   54.980   3.0070   32.026   3.2732   36.951   4.6258   27.087   4.6323   59.467   3.8893   50.492   4.5872 8.974812 6.014072 
1 1 1   26   12    2 o   19.497   4.8278   4.1485   2.3497   4.8794   3.1628   3.2482   3.5104   20.686   6.7035   18.308   6.9493 2.377523 9.655529 
1 1 1   26   12    3 o   35.646   4.6006   14.439   2.9967   14.625   5.2261   14.348   3.6578   34.765   7.7195   36.527   5.0071 -1.762016 9.201167 
1 1 1   26   12    4 o   61.490   2.7316   39.549   3.3572   38.354   4.7755   40.716   4.7205   60.513   3.9458   62.466   3.7785 -1.952591 5.463139 
1 1 1   26   12    5 o   21.542   5.2298   5.2918   2.6679   5.1355   3.3714   5.5538   4.3638   21.107   6.9223   21.977   7.8412 -0.8698673 10.45952 
1 1 1   26   12    6 o   16.478   4.7388   1.8721   2.5085   3.0612   3.1502  -0.1885   4.1469   17.637   6.6114   15.319   6.7907 2.317021 9.477567 
1 1 1   26   12    7 o   51.481   3.0287   27.403   3.0715   24.458   3.9484   31.915   4.8878   48.181   4.0975   54.780   4.4613 -6.599010 6.057417 
1 1 1   26   12    8 o   39.179   3.9621   16.808   3.0944   15.497   4.1790   18.399   4.6043   37.521   5.5689   40.837   5.6374 -3.316162 7.924197 
1 1 1   26   12    9 o   20.030   4.7884   4.4978   2.4195   6.3117   3.2583   2.2685   3.6122   23.074   6.6789   16.986   6.8634 6.088106 9.576737 
1 1 1   26   12   10 o   21.050   5.0598   5.1797   2.5494   5.3350   3.5515   5.0146   3.6619   21.294   7.1047   20.806   7.2062 0.4877396 10.11964 
1 1 1   26   12   11 o   43.306   3.9804   20.343   3.3756   15.460   4.4604   26.887   5.1640   37.050   6.0194   49.562   5.2096 -12.51201 7.960779 
1 1 1   26   12   12 f   19.370   5.8907   2.9091   3.2589   3.4667   3.4638  -1.3910   9.6188   18.351   6.9214   20.389   9.5338 -2.037497 11.78133 
1 1 1   26   12   13 o   24.142   6.1937   7.0195   3.6616   8.7378   6.5128   6.2254   4.4277   25.664   9.5288   22.620   7.9154 3.043253 12.38749 
1 1 1   26   12   14 o   21.016   5.1049   5.2052   2.5940   5.1785   3.5914   5.2343   3.7507   20.963   7.1446   21.070   7.2935 -0.1075459 10.20978 
1 1 1   26   12   15 o   17.971   4.9474   2.9849   2.7136   4.7639   3.5005   0.3060   4.2956   20.204   7.0410   15.738   6.9522 4.465375 9.894854 
1 1 1   26   12   16 o   13.738   4.4235  -0.9560   2.6472   0.4563   3.1834  -4.1221   4.7663   14.058   6.1026   13.417   6.4053 0.6404934 8.847016 
1 1 1   26   12   17 o   16.576   4.1886   1.4671   2.0038  -1.4261   2.5506   6.1321   3.2388   10.851   5.0098   22.300   6.7142 -11.44972 8.377294 
1 1 1   26   12   18 o   19.607   5.1126   4.5997   2.6026   4.9207   3.1859   3.9555   4.5127   20.063   6.7291   19.151   7.6989 0.9125900 10.22513 
1 1 1   26   12   19 o   43.899   4.2524   23.421   3.1902   25.145   3.8478   19.632   5.7057   48.465   3.9697   39.334   7.5215 9.130398 8.504795 
1 1 1   26   12   20 o   22.128   4.8865   6.1185   2.3808   6.2538   3.6496   6.0183   3.1414   22.197   7.2016   22.059   6.6067 0.1381187 9.772961 
1 1 1   26   12   21 o   11.731   3.7726  -0.7321   1.9051  -0.7703   2.4779  -0.6769   2.9792   11.167   5.0762   12.294   5.5824 -1.126685 7.545277 
1 1 1   26   12   22 o   21.397   4.7349   5.6832   2.3031   7.9102   3.4771   3.9426   3.0740   24.685   6.8208   18.109   6.5691 6.575182 9.469772 
1 1 1   26   12   23 o   20.441   4.4759   4.5691   2.1959   8.6693   3.4509   1.7794   2.8464   26.113   6.6007   14.768   6.0468 11.34531 8.951713 
1 1 1   26   12   24 o   42.523   3.2770   20.287   2.7780   21.647   3.8929   18.875   3.9654   44.200   4.4037   40.847   4.8540 3.352829 6.553929 
1 1 1   26   13    0 o   15.041   5.7629   3.6779   3.3900   3.6779   3.3900   3.6779   3.3900   15.041   8.1500   15.041   8.1500 -0.000000 0.000000 
1 1 1   26   13    1 o   18.720   4.8681   3.4874   2.4616   4.9885   3.5049   2.0260   3.4582   20.874   7.0579   16.567   6.7066 4.307180 9.736181 
1 1 1   26   13    2 o   21.020   5.2623   4.6084   2.6565   6.6982   4.5776   3.5472   3.2619   23.565   8.0661   18.475   6.7605 5.089924 10.52456 
1 1 1   26   13    3 o   30.979   4.0741   10.710   2.4681   9.4670   3.4087   12.079   3.5783   28.686   6.1217   33.271   5.3774 -4.585350 8.148126 
1 1 1   26   13    4 o   36.385   3.8604   14.537   2.7841   14.900   3.7376   14.085   4.1731   37.133   5.0326   35.636   5.8552 1.497074 7.720786 
1 1 1   26   13    5 o   21.603   5.2006   5.5048   2.7609   6.6854   3.5505   3.6987   4.3913   23.668   7.0105   19.537   7.6837 4.130743 10.40126 
1 1 1   26   13    6 o   21.683   4.6685   5.7932   2.4030   7.6018   2.9567   2.2736   4.1244   25.733   5.8722   17.633   7.2592 8.100262 9.336945 
1 1 1   26   13    7 o   46.490   3.0155   22.887   2.8019   21.862   3.8857   23.998   4.0440   45.397   4.2796   47.583   4.2494 -2.185802 6.030978 
1 1 1   26   13    8 o   19.734   4.9466   4.2880   2.4401   5.0784   3.6663   3.6595   3.2694   20.918   7.2138   18.550   6.7702 2.367464 9.893167 
1 1 1   26   13    9 o   16.641   4.6783   2.3217   2.3448   1.5769   3.5541   2.8958   3.1202   16.044   6.6825   17.237   6.5491 -1.192230 9.356627 
1 1 1   26   13   10 o   41.999   3.5255   18.337   2.7535   16.964   3.2872   21.567   5.0411   40.021   4.1069   43.977   5.7315 -3.956661 7.051054 
1 1 1   26   13   11 o   11.736   4.0977  -3.2264   1.9188  -3.2744   2.0486  -2.8835   5.4768   8.1432   3.9596   15.328   7.1754 -7.185001 8.195443 
1 1 1   26   13   12 o   44.064   4.8430   21.712   3.6042   20.627   4.1587   24.983   7.2245   43.708   4.7574   44.419   8.4373 -0.7101746 9.686071 
1 1 1   26   13   13 f   45.380   4.9469   25.406   4.0265   20.137   6.5721   28.572   5.0947   39.538   8.5532   51.222   4.9731 -11.68475 9.893841 
1 1 1   26   13   14 o   25.139   5.9899   6.4831   3.4649   13.960   6.3916   3.3714   4.1233   31.634   9.4135   18.643   7.4095 12.99113 11.97975 
1 1 1   26   13   15 o   34.887   4.9299   14.386   3.3716   21.129   5.1332   9.2697   4.4713   43.012   5.9672   26.763   7.8490 16.24856 9.859708 
1 1 1   26   13   16 o   21.688   4.8877   5.8349   2.4439   4.5030   3.5749   7.0036   3.3486   19.584   7.0861   23.792   6.7338 -4.208145 9.775324 
1 1 1   26   13   17 o   13.487   4.1967   0.1385   2.1955   0.6368   3.2100  -0.2995   3.0095   14.140   6.1330   12.834   5.7301 1.305981 8.393344 
1 1 1   26   13   18 o   23.587   5.0375   5.8795   2.3072   4.4226   2.6485   10.465   4.6986   19.253   6.1238   27.922   8.0003 -8.668535 10.07502 
1 1 1   26   13   19 o   20.298   4.8003   5.0503   2.2958   5.4255   2.9949   4.5156   3.5752   21.070   6.4794   19.527   7.0843 1.542917 9.600549 
1 1 1   26   13   20 o   28.124   4.6947   9.6139   2.5431   11.489   4.1539   8.4899   3.2162   29.948   7.0450   26.300   6.2071 3.648811 9.389363 
1 1 1   26   13   21 o   22.709   3.9701   5.9642   2.1100   10.530   3.0813   1.9329   2.8954   30.411   5.0661   15.006   6.1139 15.40484 7.940100 
1 1 1   26   13   22 o   17.169   4.4403   2.8201   2.1050   5.6770   3.2360   0.7245   2.7715   21.013   6.7777   13.326   5.7381 7.686716 8.880515 
1 1 1   26   13   23 o   19.695   4.6348   4.7754   2.2841   6.9045   3.1908   2.5379   3.2711   23.208   6.5748   16.182   6.5343 7.026234 9.269562 
1 1 1   26   13   24 o   41.450   3.9466   19.364   3.1888   25.757   5.2549   15.638   4.0120   46.517   5.6483   36.383   5.5136 10.13452 7.893222 
1 1 1   26   14    0 o   34.122   4.6689   13.490   4.0300   13.490   4.0300   13.490   4.0300   34.122   6.6029   34.122   6.6029 -0.000000 0.000000 
1 1 1   26   14    1 o   44.697   3.9165   22.699   3.2776   19.276   5.3986   24.697   4.1247   41.112   6.5657   48.282   4.2715 -7.169792 7.832935 
1 1 1   26   14    2 o   26.863   4.4002   10.070   2.9608  -1.2559   5.3525   15.064   3.5540   16.268   7.4123   37.458   4.7440 -21.19018 8.800472 
1 1 1   26   14    3 o   26.274   4.6456   8.0027   2.4423   6.4380   3.2582   10.009   3.6899   23.314   6.6564   29.235   6.4821 -5.920546 9.291150 
1 1 1   26   14    4 f   49.793   2.9232   26.216   2.9083   25.015   4.1190   27.411   4.1070   48.586   4.2389   51.000   4.0264 -2.414211 5.846361 
1 1 1   26   14    5 o   18.581   4.9153   3.5622   2.4178   3.6427   3.0451   3.4250   3.9773   18.380   6.5509   18.781   7.3299 -0.4005623 9.830588 
1 1 1   26   14    6 f   28.881   4.1030   9.5330   2.2856   9.5313   3.1804   9.5348   3.2870   28.944   5.6970   28.819   5.9062 0.1247463 8.206020 
1 1 1   26   14    7 o   12.374   3.9722  -1.0386   2.1230  -0.5769   2.7418  -1.7297   3.3548   12.235   5.4657   12.513   5.7652 -0.2782621 7.944303 
1 1 1   26   14    8 o   15.911   4.5978   1.6203   2.3092   2.8709   3.5537   0.7062   3.0381   17.611   6.9165   14.211   6.0597 3.400515 9.195567 
1 1 1   26   14    9 o   22.735   5.2962   6.3774   3.0168   8.6030   3.8777   2.9650   4.8015   26.538   7.1460   18.933   7.8188 7.605410 10.59242 
1 1 1   26   14   10 f   18.803   4.9821   3.2131   2.3379   2.2920   2.7606   5.5493   4.3965   15.899   6.1268   21.706   7.8579 -5.807436 9.964131 
1 1 1   26   14   11 o   16.331   4.6433   2.1699   2.1506   2.3224   2.5065   1.7442   4.1875   15.645   5.8909   17.017   7.1790 -1.371298 9.286584 
1 1 1   26   14   12 o   19.220   4.9131   4.1372   2.5400   5.4620   3.1376   1.6182   4.3265   21.426   6.6407   17.014   7.2425 4.411800 9.826154 
1 1 1   26   14   13 o   50.874   3.1878   27.753   3.2303   26.456   4.3406   29.362   4.8361   49.659   4.3704   52.089   4.6421 -2.429462 6.375693 
1 1 1   26   14   14 o   21.217   4.6813   5.1354   2.1622   4.0344   2.7312   6.9838   3.5389   18.685   6.2305   23.748   6.9885 -5.063314 9.362585 
1 1 1   26   14   15 o   14.743   4.3996   0.3071   2.2895  -1.7556   2.9614   3.3718   3.6097   11.503   5.3443   17.983   6.9902 -6.480381 8.799108 
1 1 1   26   14   16 o   31.469   6.0533   12.410   3.5322   17.199   7.0428   10.801   4.0828   33.692   9.8410   29.247   7.0517 4.444923 12.10666 
1 1 1   26   14   17 o   16.571   5.0385   1.1525   2.7391   0.0485   3.2358   3.9430   5.1446   13.597   6.0165   19.545   8.0838 -5.948120 10.07704 
1 1 1   26   14   18 o   21.597   5.6767   5.7328   3.1644   5.2657   3.9032   6.6288   5.4055   20.688   7.4123   22.507   8.5999 -1.818958 11.35343 
1 1 1   26   14   19 o   36.307   6.4790   18.164   3.9746   21.498   9.6256   17.479   4.3640   33.697   11.682   38.916   5.6069 -5.218994 12.95802 
1 1 1   26   14   20 o   17.526   5.4732   1.3673   3.0186   6.0116   6.8368   0.2427   3.3642   21.285   9.0839   13.767   6.1077 7.518351 10.94632 
1 1 1   26   14   21 o   31.563   4.4547   12.171   2.6538   12.320   4.4100   12.086   3.3228   30.557   7.3046   32.570   5.1010 -2.013298 8.909424 
1 1 1   26   14   22 o   18.589   4.8785   4.0878   2.2904   4.3943   4.1962   3.9577   2.7335   19.082   7.5090   18.097   6.2301 0.9847031 9.756970 
1 1 1   26   14   23 o   16.961   4.6825   3.2044   2.2512   3.1977   3.7264   3.2083   2.8250   17.210   6.9640   16.711   6.2615 0.4988747 9.365035 
1 1 1   26   15    0 o   44.704   3.2475   21.303   4.0283   21.303   4.0283   21.303   4.0283   44.704   4.5927   44.704   4.5927 -0.000000 0.000000 
1 1 1   26   15    1 o   19.002   5.0388   3.7025   2.5264   4.3464   4.1143   3.3128   3.2009   20.048   7.5477   17.956   6.6775 2.091898 10.07755 
1 1 1   26   15    2 o   44.632   3.1261   21.451   2.7541   24.642   3.8416   18.076   3.9504   48.351   3.9726   40.913   4.8278 7.437553 6.252182 
1 1 1   26   15    3 o   54.616   2.8941   31.385   3.1500   28.019   4.3002   35.283   4.6272   51.406   4.1827   57.825   4.0010 -6.419964 5.788153 
1 1 1   26   15    4 o   28.868   4.7368   9.0887   2.5571   7.3119   3.0873   12.971   4.5636   24.970   6.2021   32.765   7.1614 -7.794966 9.473679 
1 1 1   26   15    5 o   40.998   3.9698   18.733   3.0641   18.940   3.7823   18.338   5.2266   42.059   4.4964   39.937   6.5435 2.121567 7.939510 
1 1 1   26   15    6 o   32.896   4.0821   12.622   2.5339   16.233   3.5074   8.6795   3.6647   38.927   4.5051   26.866   6.8088 12.06091 8.164292 
1 1 1   26   15    7 o   11.709   3.7541  -1.2153   1.8834  -2.1129   2.4589   0.0587   2.9294   10.133   4.7549   13.286   5.8108 -3.153257 7.508263 
1 1 1   26   15    8 o   17.211   5.0158   2.1884   2.7933   2.8031   3.6598   1.3306   4.3231   17.631   6.9890   16.791   7.1964 0.8402958 10.03167 
1 1 1   26   15    9 o   24.430   5.2795   6.7280   2.9881   3.4206   3.9049   11.401   4.6414   18.629   7.2645   30.232   7.6630 -11.60221 10.55906 
1 1 1   26   15   10 o   19.884   4.2807   4.6033   2.3216   7.6352   2.8593  -1.2624   3.9771   25.755   5.7024   14.013   6.3860 11.74184 8.561484 
1 1 1   26   15   11 o   18.083   4.8218   2.7064   2.4685   0.5835   3.2056   5.7991   3.8691   14.302   6.1650   21.863   7.4156 -7.560655 9.643590 
1 1 1   26   15   12 o   18.515   4.4690   3.0147   2.2248   0.0704   2.9477   6.9121   3.3914   13.247   5.8110   23.784   6.7913 -10.53664 8.938086 
1 1 1   26   15   13 o   38.653   3.4976   16.520   2.6791   14.270   3.8061   18.731   3.7718   35.750   5.3232   41.555   4.5382 -5.804958 6.995117 
1 1 1   26   15   14 o   23.338   4.6996   6.7663   2.3099   7.3672   3.1624   6.0791   3.3820   24.590   6.3776   22.086   6.9044 2.503963 9.399198 
1 1 1   26   15   15 o   26.902   4.3604   8.8916   2.5199   4.2463   3.5657   13.526   3.5617   19.058   7.0557   34.747   5.1252 -15.68872 8.720700 
1 1 1   26   15   16 o   33.944   4.6115   13.611   2.9714   11.973   3.8206   16.120   4.7272   31.591   6.2698   36.297   6.7640 -4.705915 9.222926 
1 1 1   26   15   17 o   31.788   5.6544   13.389   3.6308   11.066   5.0901   15.796   5.1805   28.444   8.3848   35.132   7.5884 -6.687798 11.30884 
1 1 1   26   15   18 o   39.332   3.4046   17.518   2.6069   19.261   3.4589   15.225   3.9663   42.190   4.0992   36.474   5.4372 5.716148 6.809301 
1 1 1   26   15   19 o   14.680   4.5887   0.5901   2.5792   1.2375   4.1825   0.1929   3.2763   15.774   6.9208   13.585   6.0271 2.189456 9.177310 
1 1 1   26   15   20 o   12.184   3.9519  -1.2319   2.0846  -2.1048   2.5861   0.3875   3.5223   10.223   4.8173   14.146   6.2660 -3.923100 7.903747 
1 1 1   26   15   21 o   13.065   4.1094  -0.0396   2.1808   0.6519   2.9975  -0.8174   3.1789   13.616   5.9164   12.514   5.7048 1.101488 8.218767 
1 1 1   26   15   22 o   23.354   4.9153   7.4883   2.5756   5.3398   4.0491   8.9484   3.3380   20.101   7.5033   26.608   6.3515 -6.506935 9.830664 
1 1 1   26   16    0 o   59.330   3.8109   37.807   6.2959   37.807   6.2959   37.807   6.2959   59.330   5.3895   59.330   5.3895 -0.000000 0.000000 
1 1 1   26   16    1 o   67.678   2.6786   48.084   3.6242   46.313   5.0627   49.946   5.1904   66.378   3.8135   68.977   3.7624 -2.598854 5.357116 
1 1 1   26   16    2 o   20.279   4.7998   4.7634   2.2932   4.3823   3.2146   5.1583   3.2723   19.619   6.7559   20.939   6.8198 -1.320271 9.599561 
1 1 1   26   16    3 o   34.472   4.0505   12.637   2.6578   9.7527   3.3450   17.577   4.3773   29.078   5.9570   39.866   5.4900 -10.78767 8.100979 
1 1 1   26   16    4 o   21.510   4.7776   5.7598   2.5510   7.7729   3.1068   1.5936   4.4695   25.796   6.1085   17.225   7.3476 8.571369 9.555165 
1 1 1   26   16    5 o   23.779   5.0949   6.0547   2.5796   4.0185   3.1473   10.222   4.5026   18.984   6.6706   28.574   7.7031 -9.590416 10.18987 
1 1 1   26   16    6 o   30.706   4.9796   10.990   2.8569   10.131   3.4838   12.753   4.9923   29.554   6.1020   31.859   7.8708 -2.304790 9.959107 
1 1 1   26   16    7 o   19.773   4.5706   4.6392   2.3166   6.4784   2.8334   0.9306   4.0234   23.557   5.9968   15.988   6.8993 7.569552 9.141181 
1 1 1   26   16    8 o   26.071   4.8904   7.0882   2.3711   5.5016   2.7549   11.622   4.6568   21.658   6.1008   30.484   7.6449 -8.826778 9.780804 
1 1 1   26   16    9 o   30.613   5.4003   10.082   3.0324   16.792   5.9171   7.6915   3.5314   36.075   8.3582   25.152   6.8405 10.92299 10.80057 
1 1 1   26   16   10 o   33.381   4.2625   12.757   2.7624   13.398   4.2120   12.274   3.6592   33.621   6.4958   33.140   5.5209 0.4810677 8.524970 
1 1 1   26   16   11 o   25.815   5.3429   8.4110   2.9167   7.5982   3.8756   9.4726   4.4292   24.553   7.3351   27.078   7.7705 -2.525564 10.68574 
1 1 1   26   16   12 o   17.278   4.6006   2.6583   2.2828   0.5984   3.0867   5.1452   3.3916   13.980   6.0380   20.577   6.9430 -6.597119 9.201241 
1 1 1   26   16   13 o   27.428   4.6456   9.2537   2.5142   9.3999   3.4530   9.0888   3.6680   27.846   6.3404   27.010   6.7917 0.8356609 9.291288 
1 1 1   26   16   14 o   25.922   4.8349   8.4726   2.5446   8.7810   3.4667   8.1123   3.7467   26.671   6.5403   25.172   7.1224 1.498352 9.669702 
1 1 1   26   16   15 o   15.020   4.3811   1.6116   2.1355   1.8215   3.0046   1.3974   3.0357   15.267   6.2254   14.773   6.1659 0.4938345 8.762101 
1 1 1   26   16   16 o   19.912   5.1033   4.8677   2.8417   6.5578   3.3488   0.5205   5.3708   22.912   6.8130   16.912   7.5999 6.000715 10.20665 
1 1 1   26   16   17 o   40.750   4.7390   20.418   3.7650   19.318   5.3906   21.467   5.2608   39.026   7.1748   42.474   6.1930 -3.447926 9.477909 
1 1 1   26   16   18 o   11.555   3.7569  -1.4802   1.9604  -2.7445   2.5413   0.3776   3.0807   9.6552   4.6254   13.455   5.9213 -3.800112 7.513728 
1 1 1   26   16   19 o   43.858   3.6703   21.983   3.1431   22.120   4.9843   21.892   4.0498   43.342   5.7499   44.374   4.5633 -1.031769 7.340638 
1 1 1   26   16   20 o   16.982   4.4498   2.9106   2.1157   1.0281   2.8784   5.1232   3.1205   13.858   5.9034   20.106   6.6597 -6.248441 8.899540 
1 1 1   26   16   21 o   16.886   4.5663   3.1898   2.1531   2.7201   2.9875   3.6974   3.1058   16.121   6.3384   17.650   6.5748 -1.528921 9.132577 
1 1 1   26   17    0 o   23.416   5.4830   7.4796   3.2181   7.4796   3.2181   7.4796   3.2181   23.416   7.7542   23.416   7.7542 -0.000000 0.000000 
1 1 1   26   17    1 o   22.865   5.1208   5.4984   2.5339   3.7049   3.0583   9.4253   4.5253   18.424   6.5652   27.305   7.8605 -8.880741 10.24152 
1 1 1   26   17    2 o   29.677   4.0362   9.9190   2.3445   8.6817   3.2307   11.296   3.4076   27.310   6.0738   32.043   5.3172 -4.733246 8.072389 
1 1 1   26   17    3 o   18.844   4.9151   3.8634   2.4978   4.8771   3.0441   1.7743   4.3700   20.427   6.5721   17.261   7.3104 3.166372 9.830291 
1 1 1   26   17    4 o   39.775   4.1058   18.118   3.0752   19.225   3.9841   16.486   4.8370   42.194   4.7211   37.356   6.7189 4.838150 8.211690 
1 1 1   26   17    5 o   27.848   4.8454   9.0963   2.6513   7.6840   3.4215   11.218   4.1943   25.281   6.6698   30.416   7.0303 -5.135052 9.690765 
1 1 1   26   17    6 o   35.860   4.0318   13.398   2.7228   10.394   3.3389   19.363   4.7043   30.103   5.7515   41.617   5.6519 -11.51435 8.063696 
1 1 1   26   17    7 o   63.382   3.2752   43.386   4.1033   43.132   5.4112   43.729   6.2944   63.532   4.2586   63.232   4.9772 0.3002777 6.550463 
1 1 1   26   17    8 o   36.091   3.6855   14.345   2.6526   12.963   3.6366   15.915   3.8776   34.168   5.3216   38.014   5.1003 -3.845276 7.371055 
1 1 1   26   17    9 o   18.542   5.2507   3.2665   2.7241   3.6954   5.2486   3.1084   3.1870   19.687   8.1552   17.397   6.6161 2.290684 10.50148 
1 1 1   26   17   10 o   17.120   4.4978   1.1829   2.2692  -1.8725   2.8217   6.7761   3.8178   11.112   5.1834   23.127   7.3520 -12.01528 8.995553 
1 1 1   26   17   11 o   18.855   4.7311   3.6577   2.3417   1.5323   3.0973   6.4940   3.5779   15.041   6.2498   22.669   7.1045 -7.628401 9.462220 
1 1 1   26   17   12 f   16.750   4.6013   2.7769   2.2181   3.4994   3.2189   2.1236   3.0607   17.799   6.6809   15.701   6.3287 2.098183 9.202524 
1 1 1   26   17   13 o   31.329   4.1040   11.489   2.4948   13.793   3.5596   9.2652   3.4975   35.147   5.0640   27.511   6.4597 7.635330 8.208032 
1 1 1   26   17   14 o   13.787   4.0533   0.6371   1.9974   2.6059   2.6912  -1.7774   2.9803   16.068   6.0888   11.507   5.3521 4.560178 8.106678 
1 1 1   26   17   15 o   17.713   4.5329   3.5340   2.2211   4.9700   2.7457   0.8155   3.7778   20.263   6.1985   15.164   6.6156 5.099113 9.065734 
1 1 1   26   17   16 o   37.918   5.0112   17.841   3.2823   17.485   3.8449   18.795   6.3022   39.501   4.8668   36.336   8.7614 3.165321 10.02237 
1 1 1   26   17   17 o   29.673   4.8529   11.863   2.8563   8.9471   4.7062   13.564   3.5939   24.962   8.1786   34.384   5.2261 -9.422220 9.705707 
1 1 1   26   17   18 o   17.069   4.6856   3.1946   2.2912   2.9207   3.3398   3.4381   3.1492   16.768   6.6671   17.371   6.5855 -0.6033096 9.371121 
1 1 1   26   17   19 o   29.565   4.9536   11.735   3.0465   7.9184   4.5638   14.802   4.0915   23.673   8.0539   35.457   5.7697 -11.78415 9.907269 
1 1 1   26   17   20 f   38.466   3.4959   16.831   2.6889   17.252   3.8141   16.414   3.7914   38.995   4.8904   37.937   4.9969 1.058113 6.991788 
1 1 1   26   17   21 o   22.735   4.6643   6.8368   2.3678   4.4624   3.3469   9.2159   3.3502   18.644   6.8455   26.826   6.3374 -8.182354 9.328619 
1 1 1   26   18    0 o   43.340   3.1925   20.078   3.8376   20.078   3.8376   20.078   3.8376   43.340   4.5149   43.340   4.5149 -0.000000 0.000000 
1 1 1   26   18    1 o   31.160   4.0317   10.993   2.4586   10.185   3.4097   11.869   3.5485   29.628   5.9636   32.692   5.4271 -3.064501 8.063370 
1 1 1   26   18    2 o   24.101   4.9996   7.0287   2.5359   6.3906   3.3051   7.9422   3.9544   22.979   6.7510   25.222   7.3762 -2.242992 9.999224 
1 1 1   26   18    3 o   34.203   5.5633   19.005   3.8545   22.289   4.2961   5.4481   8.7284   45.311   4.7406   23.096   10.066 22.21595 11.12660 
1 1 1   26   18    4 o   21.777   5.4640   6.0089   2.9738   7.0041   3.3101   1.8438   6.7716   24.030   6.6609   19.525   8.6633 4.505363 10.92799 
1 1 1   26   18    5 o   40.682   3.7467   18.215   3.0339   16.680   4.0562   20.164   4.5708   38.809   5.2258   42.555   5.3705 -3.745285 7.493401 
1 1 1   26   18    6 o   18.647   4.6650   3.6981   2.4290   0.3989   3.7448   6.0940   3.1913   14.907   6.5444   22.387   6.6497 -7.479692 9.329923 
1 1 1   26   18    7 o   34.515   4.3333   13.798   2.8684   14.374   4.5205   13.409   3.7113   34.414   6.8100   34.617   5.3605 -0.2023163 8.666689 
1 1 1   26   18    8 o   30.740   4.4165   11.460   2.6779   16.043   3.8051   6.9623   3.7694   38.069   4.9976   23.412   7.2832 14.65678 8.832973 
1 1 1   26   18    9 f   21.022   5.2529   5.5433   2.7557   4.8355   4.4470   5.9846   3.5111   20.207   7.7785   21.837   7.0616 -1.629425 10.50578 
1 1 1   26   18   10 o   36.662   5.9151   17.791   4.2653   23.099   6.4658   13.701   5.6754   42.105   7.9680   31.218   8.7444 10.88740 11.83016 
1 1 1   26   18   11 o   23.919   4.4386   6.6007   2.1569   4.7014   2.7610   9.5747   3.4550   19.742   6.2499   28.096   6.3042 -8.354177 8.877123 
1 1 1   26   18   12 o   16.888   4.5411   2.9257   2.1078   2.5712   2.8022   3.3876   3.1989   16.101   6.1804   17.674   6.6549 -1.572550 9.082182 
1 1 1   26   18   13 o   51.690   3.1825   29.091   3.2821   26.543   4.5705   31.804   4.7160   49.218   4.6431   54.162   4.3537 -4.943554 6.364943 
1 1 1   26   18   14 o   37.759   3.6644   16.204   2.7325   18.505   3.8228   13.799   3.9075   40.928   4.6702   34.591   5.6481 6.336781 7.328815 
1 1 1   26   18   15 o   28.507   4.8196   10.790   2.7313   11.980   3.3941   8.6019   4.6009   32.349   5.2462   24.665   8.0866 7.684017 9.639248 
1 1 1   26   18   16 o   14.000   4.5201  -0.0266   2.5312   1.0796   2.7747  -5.5113   6.1785   13.742   5.8229   14.258   6.9151 -0.5154552 9.040185 
1 1 1   26   18   17 f   21.714   4.9541   6.5187   2.6900   2.8959   4.7098   8.2727   3.2771   17.780   7.5623   25.647   6.4019 -7.867016 9.908177 
1 1 1   26   18   18 o   12.641   4.0065  -0.9077   2.2556  -4.1587   3.4898   1.4248   2.9559   10.838   5.2429   14.445   6.0598 -3.607158 8.013035 
1 1 1   26   18   19 o   20.973   5.3277   5.5823   2.7868   8.0065   4.5772   4.1543   3.5130   23.529   8.0655   18.417   6.9632 5.112064 10.65547 
1 1 1   26   19    0 o   44.099   3.9048   21.508   4.7460   21.508   4.7460   21.508   4.7460   44.099   5.5222   44.099   5.5222 -0.000000 0.000000 
1 1 1   26   19    1 o   18.453   4.8358   3.7120   2.3438   3.3463   3.0679   4.2247   3.6324   17.640   6.5418   19.267   7.1236 -1.627008 9.671684 
1 1 1   26   19    2 o   20.703   5.4496   5.3450   3.0628   6.6294   3.2968  -2.7514   8.2772   23.223   6.7170   18.183   8.5833 5.039280 10.89913 
1 1 1   26   19    3 o   35.194   5.6791   18.599   3.6542   20.694   4.1375   11.171   7.7909   43.471   4.7589   26.917   10.313 16.55304 11.35817 
1 1 1   26   19    4 o   62.225   2.9772   40.577   3.6170   46.659   5.9244   36.963   4.5670   65.511   4.5217   58.940   3.8743 6.571087 5.954461 
1 1 1   26   19    5 o   21.168   4.5863   5.6683   2.4965   0.8857   4.1481   8.3846   3.1261   15.808   6.9142   26.528   6.0275 -10.72021 9.172580 
1 1 1   26   19    6 o   19.569   4.3962   2.5192   2.5304   9.6020   3.8188  -3.0244   3.3785   27.697   6.9091   11.440   5.4380 16.25710 8.792463 
1 1 1   26   19    7 o   19.585   4.6202   4.4616   2.3816   1.2445   3.5738   7.0318   3.1943   15.318   6.5534   23.851   6.5144 -8.532399 9.240377 
1 1 1   26   19    8 o   32.820   4.0900   12.571   2.6119   13.789   3.6774   11.330   3.7105   34.979   5.2566   30.661   6.2674 4.318405 8.179977 
1 1 1   26   19    9 o   16.064   5.0049   0.4396   3.0317   2.8859   5.0307  -0.9556   3.7991   18.453   7.8308   13.676   6.2350 4.776187 10.00986 
1 1 1   26   19   10 o   15.555   4.8125   1.0226   2.7203  -4.8433   6.2927   2.3708   3.0167   15.070   7.2337   16.040   6.3494 -0.9700432 9.625084 
1 1 1   26   19   11 o   38.425   3.4226   16.311   2.6161   16.475   3.5403   16.115   3.8826   38.842   4.5573   38.008   5.1076 0.8338127 6.845221 
1 1 1   26   19   12 o   19.144   4.7102   4.2863   2.1997   3.5072   2.8946   5.3512   3.3842   17.592   6.3752   20.696   6.9354 -3.104425 9.420349 
1 1 1   26   19   13 o   40.686   3.3561   18.451   2.7293   17.951   3.7817   18.994   3.9431   40.144   4.7102   41.229   4.7820 -1.085091 6.712147 
1 1 1   26   19   14 o   30.570   4.2225   11.363   2.4839   11.679   3.4114   11.007   3.6236   31.312   5.6545   29.828   6.2724 1.483618 8.444908 
1 1 1   26   19   15 o   16.206   4.7369   1.7151   2.3444   0.4357   2.8140   4.6185   4.2391   13.063   5.7043   19.350   7.5641 -6.286484 9.473896 
1 1 1   26   19   16 o   30.506   4.4904   11.585   2.6713   12.537   3.5580   10.354   4.0440   32.947   5.3997   28.065   7.1762 4.881840 8.980805 
1 1 1   26   19   17 o   15.189   4.4874   1.0991   2.3219  -0.7573   3.0048   3.8507   3.6582   12.223   5.5650   18.156   7.0411 -5.932632 8.974820 
1 1 1   26   19   18 o   26.677   5.8779   10.644   3.4741   10.943   4.4082   10.153   5.6439   28.059   7.6477   25.294   8.9281 2.765280 11.75580 
1 1 1   26   20    0 o   13.512   6.1698   1.8284   5.3201   1.8284   5.3201   1.8284   5.3201   13.512   8.7254   13.512   8.7254 -0.000000 0.000000 
1 1 1   26   20    1 o   31.614   5.2304   13.376   2.8922   11.363   6.2234   13.930   3.2664   27.570   9.4049   35.658   4.5801 -8.088461 10.46089 
1 1 1   26   20    2 o   16.149   5.0427   0.4952   3.3330  -2.7125   5.2631   2.6429   4.3065   14.705   6.9129   17.593   7.3435 -2.887734 10.08544 
1 1 1   26   20    3 o   17.363   5.1716   1.2909   3.0251   5.6202   5.1045  -1.0526   3.7556   21.212   8.2987   13.514   6.1735 7.698241 10.34314 
1 1 1   26   20    4 o   41.559   3.5379   18.890   2.8934   24.139   4.3946   14.874   3.8442   46.819   4.6931   36.298   5.2953 10.52115 7.075721 
1 1 1   26   20    5 o   13.888   4.2780  -0.5165   2.4616   2.5403   3.2941  -4.3818   3.7043   16.511   6.6025   11.266   5.4418 5.244639 8.556098 
1 1 1   26   20    6 o   28.259   4.7989   9.7891   2.6656   11.307   4.0635   8.6426   3.5316   30.131   6.8899   26.386   6.6819 3.744291 9.597854 
1 1 1   26   20    7 o   31.421   4.3217   11.743   2.6401   15.300   3.7910   8.3926   3.6788   37.022   5.1200   25.820   6.9637 11.20182 8.643317 
1 1 1   26   20    8 o   45.753   3.2612   22.886   2.9827   22.682   4.1466   23.104   4.2935   45.597   4.5470   45.909   4.6761 -0.3120499 6.522408 
1 1 1   26   20    9 o   20.221   5.3467   4.9037   2.9326   5.7613   4.1633   4.0591   4.1316   21.349   7.6547   19.094   7.4669 2.254595 10.69339 
1 1 1   26   20   10 o   36.072   4.5040   15.419   3.0299   16.451   5.0989   14.856   3.7672   35.868   7.3610   36.277   5.1922 -0.4094200 9.007969 
1 1 1   26   20   11 o   49.911   3.0540   27.528   3.0110   31.218   4.1879   23.580   4.3323   53.817   3.8909   46.006   4.7084 7.810760 6.107987 
1 1 1   26   20   12 o   29.035   4.3100   10.394   2.4158   11.019   3.2743   9.6467   3.5788   30.468   5.5813   27.601   6.5690 2.866928 8.619951 
1 1 1   26   20   13 o   28.835   4.2575   10.086   2.4323   7.1230   3.3463   13.404   3.5416   23.446   6.7625   34.223   5.1743 -10.77711 8.515034 
1 1 1   26   20   14 o   16.839   4.6604   2.9639   2.1645   2.8585   2.5968   3.2035   3.9175   16.142   6.0123   17.536   7.1226 -1.393700 9.320892 
1 1 1   26   20   15 o   20.473   4.9552   5.5428   2.4798   6.2686   2.9900   3.9434   4.4384   22.276   6.3818   18.670   7.5821 3.605618 9.910383 
1 1 1   26   20   16 o   17.914   4.6519   3.7436   2.2090   2.6989   3.0092   4.9644   3.2530   16.130   6.3552   19.698   6.7949 -3.567854 9.303732 
1 1 1   26   20   17 o   42.071   3.5341   19.983   2.9473   17.321   3.8815   23.608   4.5293   38.819   4.9994   45.323   4.9966 -6.503700 7.068266 
1 1 1   26   21    0 o   17.964   5.6196   5.1434   2.9849   5.1434   2.9849   5.1434   2.9849   17.964   7.9474   17.964   7.9474 -0.000000 0.000000 
1 1 1   26   21    1 o   46.178   4.3060   24.478   3.7181   23.865   4.5271   25.747   6.5174   46.475   4.8705   45.882   7.1024 0.5933685 8.611935 
1 1 1   26   21    2 o   16.452   4.8144   2.0402   2.6873   3.6013   3.0925  -2.7742   5.4306   17.947   6.5811   14.957   7.0286 2.990389 9.628706 
1 1 1   26   21    3 o   30.816   4.7470   10.186   2.7072   17.090   4.9636   7.2626   3.2299   37.320   6.9099   24.312   6.5108 13.00790 9.494026 
1 1 1   26   21    4 f   52.434   4.4691   32.183   4.6284   31.381   6.0767   33.291   7.1429   52.263   5.8136   52.605   6.7892 -0.3416786 8.938182 
1 1 1   26   21    5 o   21.025   5.4706   5.1533   3.1164   7.8541   4.6294   2.9150   4.2145   24.191   8.1115   17.859   7.3427 6.332155 10.94129 
1 1 1   26   21    6 o   13.755   4.3835  -0.4582   2.3585   0.7026   4.2156  -0.9870   2.8454   15.649   6.9032   11.861   5.4043 3.788320 8.767016 
1 1 1   26   21    7 o   34.248   4.8272   14.297   3.1276   15.211   5.2012   13.778   3.9144   33.933   7.8194   34.564   5.6625 -0.6310387 9.654353 
1 1 1   26   21    8 o   16.738   4.8830   0.6275   3.1119   5.9787   4.3196  -5.1465   4.4870   21.300   7.7812   12.176   5.9014 9.124770 9.765928 
1 1 1   26   21    9 o   27.213   5.1005   9.2347   2.7924   12.939   4.5667   7.0228   3.5290   31.285   7.4044   23.142   7.0168 8.142258 10.20105 
1 1 1   26   21   10 o   29.598   4.9707   12.253   3.0835   7.5225   4.9347   15.283   3.9495   22.892   8.3212   36.303   5.4396 -13.41164 9.941401 
1 1 1   26   21   11 o   26.898   4.5097   9.1647   2.3888   9.9287   3.2056   8.2106   3.5823   28.717   5.7845   25.079   6.9202 3.637510 9.019407 
1 1 1   26   21   12 o   40.553   4.3716   19.907   3.2553   19.493   5.4642   20.134   4.0530   38.747   7.3182   42.360   4.7840 -3.612476 8.743181 
1 1 1   26   21   13 o   24.984   5.1261   7.9467   2.5645   7.2434   3.0813   9.5322   4.6262   24.021   6.3259   25.947   8.0679 -1.926195 10.25220 
1 1 1   26   21   14 o   29.344   4.6688   11.962   2.7842   15.007   3.5251   6.9141   4.5394   36.477   4.8320   22.212   7.9901 14.26541 9.337552 
1 1 1   26   21   15 o   40.084   3.5323   18.342   2.8236   17.711   3.8286   19.095   4.1812   39.477   4.8491   40.691   5.1377 -1.214302 7.064672 
1 1 1   26   22    0 o   30.632   4.2335   11.013   3.2737   11.013   3.2737   11.013   3.2737   30.632   5.9871   30.632   5.9871 -0.000000 0.000000 
1 1 1   26   22    1 o   20.284   4.9141   5.1812   2.3622   5.5028   2.8537   4.4812   4.2100   21.123   6.2909   19.444   7.5510 1.678936 9.828160 
1 1 1   26   22    2 o   47.865   3.0189   24.795   2.8457   30.946   4.1980   19.565   3.8707   53.639   3.9132   42.090   4.5980 11.54893 6.037780 
1 1 1   26   22    3 f   36.025   3.9387   15.166   2.7497   16.558   3.8203   13.670   3.9608   38.373   4.9779   33.676   6.1053 4.696644 7.877444 
1 1 1   26   22    4 f   46.979   3.4811   24.807   3.2667   24.559   4.5032   25.082   4.7459   46.854   4.8056   47.104   5.0376 -0.2503204 6.962148 
1 1 1   26   22    5 f   34.455   5.5462   15.723   3.4927   15.402   4.1142   16.552   6.6089   36.301   5.6668   32.610   9.5357 3.691277 11.09241 
1 1 1   26   22    6 o   26.744   5.5774   9.9831   3.1791   9.8406   4.7759   10.096   4.2601   26.201   8.2076   27.287   7.5541 -1.085991 11.15473 
1 1 1   26   22    7 o   30.260   5.3103   11.751   3.1554   15.593   5.1095   9.3817   4.0118   34.062   7.6830   26.459   7.3326 7.602694 10.62056 
1 1 1   26   22    8 o   35.416   6.3442   18.866   4.5412   16.493   6.8797   20.698   6.0453   31.846   9.8259   38.985   8.0281 -7.139486 12.68848 
1 1 1   26   22    9 o   15.927   4.8008   1.8372   2.6260   1.9064   4.3209   1.7967   3.3067   16.523   7.1402   15.331   6.4194 1.191504 9.601588 
1 1 1   26   22   10 o   30.466   6.2271   14.408   3.9142   12.765   8.2571   14.884   4.4454   26.509   10.501   34.424   6.6957 -7.914865 12.45415 
1 1 1   26   22   11 o   20.345   6.1072   3.9642   2.9821   8.7734   9.3476   3.4193   3.1465   23.340   10.290   17.349   6.5810 5.991686 12.21443 
1 1 1   26   22   12 o   19.763   4.7613   4.8105   2.3396   6.7941   3.3909   3.0085   3.2321   22.772   6.8729   16.755   6.5911 6.017372 9.522543 
1 1 1   26   22   13 o   16.814   4.8494   2.7241   2.4607   2.0922   3.0240   3.9622   4.2331   15.254   6.2370   18.373   7.4274 -3.119076 9.698818 
1 1 1   26   22   14 o   14.804   4.3554   1.8220   2.1292   2.0170   3.0821   1.6439   2.9450   15.116   6.2548   14.492   6.0625 0.6239462 8.710739 
1 1 1   26   23    0 o   9.4450   4.6124  -1.4773   3.8963  -1.4773   3.8963  -1.4773   3.8963   9.4450   6.5229   9.4450   6.5229 -0.000000 0.000000 
1 1 1   26   23    1 o   16.104   4.8770   1.7144   2.5590   1.1843   3.0201   3.0641   4.8188   14.230   6.0540   17.978   7.6479 -3.748044 9.754056 
1 1 1   26   23    2 o   18.460   4.4030   3.8062   2.1600   6.6439   3.0535   0.9642   3.0559   22.890   6.4147   14.030   6.0329 8.860687 8.805970 
1 1 1   26   23    3 o   20.357   4.1626   4.5702   2.2830   9.3967   3.1878  -0.5123   3.2712   27.794   5.9118   12.920   5.8616 14.87350 8.325162 
1 1 1   26   23    4 o   21.168   5.0023   5.7814   2.5059   7.0824   3.6928   4.6710   3.4116   23.036   7.2173   19.299   6.9283 3.737267 10.00458 
1 1 1   26   23    5 o   34.550   4.0481   13.924   2.7081   16.923   4.0765   11.554   3.6231   38.337   5.3166   30.762   6.1058 7.575083 8.096107 
1 1 1   26   23    6 o   27.960   5.1890   10.267   2.9015   9.5356   3.7674   11.333   4.5488   27.126   6.9206   28.794   7.7334 -1.668375 10.37791 
1 1 1   26   23    7 o   22.893   5.1501   6.5590   2.7341   4.0828   3.5684   10.079   4.2547   18.492   7.0102   27.294   7.5465 -8.801899 10.30010 
1 1 1   26   23    8 o   22.072   5.0785   6.3775   2.5405   6.9737   3.9507   5.9572   3.3173   22.696   7.4934   21.447   6.8568 1.248863 10.15710 
1 1 1   26   23    9 o   22.909   4.9914   6.8840   2.5780   8.7805   3.7205   5.1323   3.5756   25.849   7.0173   19.968   7.1004 5.881287 9.982858 
1 1 1   26   23   10 f   15.013   4.7175   0.3513   2.7471   2.5155   4.5481  -0.8918   3.4470   17.166   7.3701   12.859   5.8909 4.307114 9.435100 
1 1 1   26   23   11 o   17.244   5.2642   2.2353   3.4762  -0.8295   5.1980   4.7147   4.6754   15.200   7.0689   19.289   7.8024 -4.089054 10.52842 
1 1 1   26   24    0 o   33.404   6.1810   14.889   5.0350   14.889   5.0350   14.889   5.0350   33.404   8.7412   33.404   8.7412 -0.000000 0.000000 
1 1 1   26   24    1 o   25.710   4.7304   8.1781   2.4379   10.498   3.8577   6.6354   3.1456   28.610   6.8272   22.809   6.5494 5.800764 9.460732 
1 1 1   26   24    2 o   24.358   4.7236   7.7170   2.4777   10.018   3.4573   5.2877   3.5527   28.463   6.2436   20.252   7.0899 8.210455 9.447148 
1 1 1   26   24    3 o   21.408   4.6990   5.8721   2.2742   7.1586   3.1884   4.5398   3.2447   23.717   6.5219   19.099   6.7666 4.618141 9.397986 
1 1 1   26   24    4 o   13.521   4.1086   0.2350   2.0830   2.4752   3.0691  -1.6780   2.8362   15.932   6.3722   11.110   5.1880 4.821493 8.217124 
1 1 1   26   24    5 o   21.216   4.9810   5.9130   2.4677   5.7382   3.5645   6.0740   3.4198   20.904   7.1178   21.528   6.9699 -0.6238346 9.962013 
1 1 1   26   24    6 o   21.220   5.0709   5.9816   2.5577   6.1622   3.6741   5.8118   3.5627   21.470   7.2263   20.969   7.1159 0.5003033 10.14184 
1 1 1   26   24    7 o   25.749   7.2127   9.3937   4.8562   5.8443   5.5706   20.630   9.9114   20.699   8.4646   30.799   11.681 -10.09964 14.42550 
1 1 1   26   24    8 o   22.060   4.6033   6.5007   2.3520   3.7017   3.5345   8.7250   3.1508   17.700   6.9094   26.419   6.0846 -8.719692 9.206660 
1 1 1   26   24    9 o   20.136   4.8196   5.2146   2.3264   6.8992   3.5171   3.9041   3.1019   22.492   7.0429   17.781   6.5812 4.711868 9.639229 
1 1 1   26   25    0 o   6.1888   3.2013  -5.1300   2.9622  -5.1300   2.9622  -5.1300   2.9622   6.1888   4.5273   6.1888   4.5273 -0.000000 0.000000 
1 1 1   26   25    1 o   16.337   4.7214   2.6285   2.5213  -0.5289   4.8302   3.8110   2.9560   14.974   6.9063   17.699   6.4396 -2.724419 9.442786 
1 1 1   26   25    2 o   21.164   4.9489   6.0052   2.4320   5.9173   3.6364   6.0763   3.2712   20.916   7.1871   21.412   6.8053 -0.4957752 9.897842 
1 1 1   26   25    3 o   46.343   3.4474   24.759   3.1470   26.938   4.2644   22.154   4.6634   49.211   4.3327   43.475   5.3632 5.735920 6.894700 
1 1 1   26   25    4 o   31.446   4.4242   12.356   2.6654   13.062   4.0522   11.818   3.5387   31.917   6.5730   30.976   5.9236 0.9407673 8.848346 
1 1 1   27    0    1 o   54.643   4.8297   32.265   7.5603   32.265   7.5603   32.265   7.5603   54.643   6.8303   54.643   6.8303 -0.000000 0.000000 
1 1 1   27    0    2 o   11.635   5.7141  -3.0195   6.1613  -3.0195   6.1613  -3.0195   6.1613   11.635   8.0810   11.635   8.0810 -0.000000 0.000000 
1 1 1   27    0    3 f   21.209   6.7414   7.2163   4.2955   7.2163   4.2955   7.2163   4.2955   21.209   9.5338   21.209   9.5338 -0.000000 0.000000 
1 1 1   27    0    4 o   44.821   4.0786   22.039   5.0331   22.039   5.0331   22.039   5.0331   44.821   5.7679   44.821   5.7679 -0.000000 0.000000 
1 1 1   27    0    5 o   11.231   5.2108   0.2633   3.9928   0.2633   3.9928   0.2633   3.9928   11.231   7.3692   11.231   7.3692 -0.000000 0.000000 
1 1 1   27    0    6 o   28.570   4.4701   9.6549   3.1542   9.6549   3.1542   9.6549   3.1542   28.570   6.3216   28.570   6.3216 -0.000000 0.000000 
1 1 1   27    0    7 o   28.714   4.2323   9.6017   3.0305   9.6017   3.0305   9.6017   3.0305   28.714   5.9854   28.714   5.9854 -0.000000 0.000000 
1 1 1   27    0    8 o   34.086   4.1807   13.062   3.6971   13.062   3.6971   13.062   3.6971   34.086   5.9124   34.086   5.9124 -0.000000 0.000000 
1 1 1   27    0    9 f   10.731   4.8928   0.6425   3.3268   0.6425   3.3268   0.6425   3.3268   10.731   6.9194   10.731   6.9194 -0.000000 0.000000 
1 1 1   27    0   10 o   12.272   5.0351   2.2236   2.8061   2.2236   2.8061   2.2236   2.8061   12.272   7.1208   12.272   7.1208 -0.000000 0.000000 
1 1 1   27    0   11 o   7.7258   3.7711  -1.3616   2.5996  -1.3616   2.5996  -1.3616   2.5996   7.7258   5.3331   7.7258   5.3331 -0.000000 0.000000 
1 1 1   27    0   12 o   12.670   4.9924   2.5134   2.6217   2.5134   2.6217   2.5134   2.6217   12.670   7.0603   12.670   7.0603 -0.000000 0.000000 
1 1 1   27    0   13 o   10.756   4.6650   1.3401   2.6672   1.3401   2.6672   1.3401   2.6672   10.756   6.5972   10.756   6.5972 -0.000000 0.000000 
1 1 1   27    0   14 o   17.956   5.6309   5.0533   2.9969   5.0533   2.9969   5.0533   2.9969   17.956   7.9633   17.956   7.9633 -0.000000 0.000000 
1 1 1   27    0   15 f   36.973   3.4551   14.956   3.5135   14.956   3.5135   14.956   3.5135   36.973   4.8862   36.973   4.8862 -0.000000 0.000000 
1 1 1   27    0   16 o   13.898   5.7591   3.0265   3.7298   3.0265   3.7298   3.0265   3.7298   13.898   8.1446   13.898   8.1446 -0.000000 0.000000 
1 1 1   27    0   17 o   10.788   5.1329  -0.5130   4.3164  -0.5130   4.3164  -0.5130   4.3164   10.788   7.2590   10.788   7.2590 -0.000000 0.000000 
1 1 1   27    0   18 o   18.905   7.0564   6.6218   4.9786   6.6218   4.9786   6.6218   4.9786   18.905   9.9793   18.905   9.9793 -0.000000 0.000000 
1 1 1   27    0   19 o   10.742   5.1100  -0.4756   4.2750  -0.4756   4.2750  -0.4756   4.2750   10.742   7.2266   10.742   7.2266 -0.000000 0.000000 
1 1 1   27    0   20 o   14.612   6.0119   3.5612   4.0187   3.5612   4.0187   3.5612   4.0187   14.612   8.5022   14.612   8.5022 -0.000000 0.000000 
1 1 1   27    0   21 o   23.685   6.0400   8.3225   3.6974   8.3225   3.6974   8.3225   3.6974   23.685   8.5418   23.685   8.5418 -0.000000 0.000000 
1 1 1   27    0   22 o   14.606   5.7885   3.7615   3.5522   3.7615   3.5522   3.7615   3.5522   14.606   8.1862   14.606   8.1862 -0.000000 0.000000 
1 1 1   27    0   23 o   21.938   6.0934   7.4856   3.6088   7.4856   3.6088   7.4856   3.6088   21.938   8.6173   21.938   8.6173 -0.000000 0.000000 
1 1 1   27    0   24 o   6.9855   3.5680  -4.1490   3.2015  -4.1490   3.2015  -4.1490   3.2015   6.9855   5.0459   6.9855   5.0459 -0.000000 0.000000 
1 1 1   27    1    0 o   13.956   6.2152   2.0341   5.0484   2.0341   5.0484   2.0341   5.0484   13.956   8.7896   13.956   8.7896 -0.000000 0.000000 
1 1 1   27    1    1 o   28.850   6.4451   10.689   4.1860   9.0875   5.7824   12.452   6.0676   26.741   9.0656   30.959   9.1635 -4.217892 12.89012 
1 1 1   27    1    2 o   11.753   4.0844  -5.6709   2.8238  -4.1830   3.1944 -10.9912   6.0404   10.574   5.0944   12.932   6.3857 -2.358646 8.168844 
1 1 1   27    1    3 o   35.895   4.0337   14.002   2.6934   13.326   3.3199   15.304   4.6071   35.344   4.6965   36.447   6.5594 -1.102104 8.067389 
1 1 1   27    1    4 o   22.899   4.6630   5.6881   2.2396   4.0576   2.8275   8.4334   3.6688   19.099   6.3393   26.700   6.8400 -7.600811 9.325946 
1 1 1   27    1    5 o   24.313   4.8231   6.9400   2.4343   6.2912   3.2839   7.7313   3.6268   23.133   6.7080   25.493   6.9318 -2.360291 9.646127 
1 1 1   27    1    6 o   36.515   4.1059   15.948   2.6996   19.977   3.5461   10.394   4.1634   43.573   4.0691   29.456   7.1328 14.11734 8.211877 
1 1 1   27    1    7 o   14.156   4.3323   0.2868   2.2712  -0.3397   3.2653   0.8741   3.1612   13.610   6.0304   14.702   6.2217 -1.091658 8.664614 
1 1 1   27    1    8 o   18.173   5.2130   2.3581   2.8085   1.3513   3.4329   4.3962   4.8840   15.674   6.5504   20.672   8.1113 -4.997874 10.42599 
1 1 1   27    1    9 o   19.242   4.6791   3.2094   2.1707   1.3923   2.6379   7.0207   3.8203   14.436   5.8520   24.047   7.3026 -9.610159 9.358112 
1 1 1   27    1   10 o   51.650   3.5140   28.906   3.6237   28.503   4.9692   29.365   5.2958   51.372   4.8365   51.929   5.0991 -0.5568733 7.027962 
1 1 1   27    1   11 o   20.114   4.5475   4.8795   2.1375   5.8891   2.5763   2.6494   3.8291   22.601   5.6973   17.627   7.0895 4.974028 9.095098 
1 1 1   27    1   12 o   27.999   4.5261   9.8038   2.5007   11.594   3.1287   6.6363   4.1613   32.763   4.7748   23.235   7.6906 9.528002 9.052239 
1 1 1   27    1   13 o   25.524   4.7443   7.9372   2.3953   8.3351   2.9458   7.1607   4.1153   27.006   5.6378   24.042   7.6321 2.964029 9.488622 
1 1 1   27    1   14 f   23.046   4.8180   6.0884   2.3297   4.9148   2.9460   8.0475   3.8062   20.479   6.4524   25.613   7.1567 -5.133986 9.635928 
1 1 1   27    1   15 o   39.404   3.6606   17.501   2.7210   18.645   3.4221   15.534   4.4867   41.882   4.0854   36.926   6.0753 4.955910 7.321167 
1 1 1   27    1   16 o   13.137   4.4816  -4.5136   2.7138  -5.7271   3.0884  -0.4022   5.6847   9.3990   4.6292   16.874   7.6752 -7.475263 8.963162 
1 1 1   27    1   17 o   14.306   4.7206  -2.6016   3.4351   0.2488   4.0937  -9.3850   6.3153   15.180   6.7358   13.432   6.6155 1.748446 9.441150 
1 1 1   27    1   18 o   19.718   5.1646   4.5926   2.6849   4.0644   3.5620   5.2874   4.0856   18.794   7.0332   20.641   7.5648 -1.847086 10.32923 
1 1 1   27    1   19 o   15.095   4.6376   0.9405   2.5336   1.5973   3.0664  -0.4724   4.4977   15.068   6.2370   15.123   6.8649 -0.5564308E-01 9.275118 
1 1 1   27    1   20 o   17.723   5.1622   2.8563   2.9419   2.8585   3.9192   2.8536   4.4527   17.492   7.1177   17.953   7.4787 -0.4607086 10.32437 
1 1 1   27    1   21 f   21.276   5.5155   6.3573   3.2530   0.0005   7.7380   7.7219   3.5853   18.223   8.5302   24.329   6.9942 -6.106590 11.03099 
1 1 1   27    1   22 o   19.548   4.9414   5.1019   2.5767   6.2474   2.8513   0.0002   6.0173   22.358   6.1760   16.738   7.7154 5.620449 9.882794 
1 1 1   27    1   23 o   14.579   4.3230   1.4962   2.0915   1.7629   2.6302   1.0376   3.4492   14.466   5.8519   14.692   6.3646 -0.2258205 8.645984 
1 1 1   27    1   24 o   12.081   3.8924  -1.1123   1.9858  -2.2361   2.4721   0.9315   3.3340   9.8246   4.6613   14.338   6.2350 -4.513288 7.784790 
1 1 1   27    2    0 o   10.957   4.8274   1.2015   2.9452   1.2015   2.9452   1.2015   2.9452   10.957   6.8270   10.957   6.8270 -0.000000 0.000000 
1 1 1   27    2    1 o   51.150   5.2496   30.155   5.3367   26.225   7.1627   35.059   8.0011   47.299   7.5717   55.001   7.2735 -7.702095 10.49926 
1 1 1   27    2    2 f   36.948   4.6930   15.746   3.3349   16.433   4.4174   14.836   5.0854   38.678   5.7104   35.218   7.4491 3.460182 9.386056 
1 1 1   27    2    3 o   50.902   3.2419   27.675   3.2061   28.076   4.1046   27.047   5.1344   51.763   3.9648   50.040   5.1303 1.722500 6.483789 
1 1 1   27    2    4 f   27.524   4.0965   8.5016   2.1822   7.0836   2.9402   10.240   3.2560   24.835   5.9817   30.213   5.5987 -5.377384 8.193091 
1 1 1   27    2    5 o   32.833   4.1619   11.925   2.6420   9.2296   3.5454   15.290   3.9620   28.160   6.4333   37.505   5.2819 -9.344736 8.323832 
1 1 1   27    2    6 o   24.865   4.6077   7.5277   2.4446   9.8324   3.2557   4.5485   3.7016   29.489   5.7245   20.240   7.2217 9.248646 9.215320 
1 1 1   27    2    7 o   52.468   3.4439   29.609   3.6072   29.270   4.9440   29.995   5.2747   52.252   4.7309   52.684   5.0060 -0.4324760 6.887781 
1 1 1   27    2    8 o   23.360   4.5376   6.5290   2.1473   6.9643   2.6420   5.6819   3.6856   24.791   5.4751   21.929   7.2376 2.862370 9.075266 
1 1 1   27    2    9 o   15.014   4.5950   0.1224   2.1539  -0.6450   2.4494   2.7394   4.5233   11.508   5.1530   18.520   7.6095 -7.012014 9.190100 
1 1 1   27    2   10 o   55.457   3.4064   33.176   3.7725   32.634   5.1804   33.788   5.5047   55.071   4.7034   55.844   4.9287 -0.7726974 6.812788 
1 1 1   27    2   11 o   40.858   3.7046   18.377   2.8949   18.626   3.6333   17.944   4.7908   41.797   4.3463   39.919   6.0006 1.878536 7.409276 
1 1 1   27    2   12 f   26.547   4.7841   8.1278   2.4397   7.3743   2.9826   9.6509   4.2407   25.170   6.0012   27.924   7.4522 -2.754570 9.568160 
1 1 1   27    2   13 o   18.222   4.5846   2.2578   2.1209   0.2226   2.5414   6.9281   3.8498   12.675   5.4767   23.768   7.3538 -11.09245 9.169112 
1 1 1   27    2   14 o   20.395   5.0103   4.4401   2.4127   3.3583   2.9727   6.5279   4.1298   17.778   6.4589   23.012   7.6614 -5.233656 10.02067 
1 1 1   27    2   15 o   44.900   3.8143   22.803   3.3353   26.554   4.5523   18.455   4.9007   49.583   4.5905   40.216   6.0929 9.367237 7.628659 
1 1 1   27    2   16 o   39.369   5.0900   19.826   3.6953   14.968   5.8908   22.978   4.7451   33.244   8.7429   45.495   5.2150 -12.25166 10.18007 
1 1 1   27    2   17 o   16.816   5.2227  -1.3844   3.1713  -4.4150   3.7462   6.2791   5.9572   11.370   5.4876   22.262   8.8877 -10.89206 10.44532 
1 1 1   27    2   18 o   20.562   4.3040   5.1728   2.4266   8.7302   3.0444  -1.0249   4.0184   27.163   5.7771   13.962   6.3813 13.20033 8.607939 
1 1 1   27    2   19 o   28.128   4.8489   9.9587   2.6446   10.302   3.3084   9.3520   4.4016   29.639   5.7875   26.617   7.7815 3.022200 9.697794 
1 1 1   27    2   20 o   18.099   5.2071   2.9753   2.9410   1.7207   3.8483   4.7370   4.5602   16.148   6.8507   20.049   7.8437 -3.901152 10.41420 
1 1 1   27    2   21 o   23.061   5.8278   7.4183   3.3979   6.2765   4.5700   8.8300   5.0813   21.524   7.9839   24.598   8.4917 -3.073980 11.65555 
1 1 1   27    2   22 o   12.116   4.0595  -3.1243   2.7089  -1.0492   3.6177  -5.7727   4.0871   13.074   6.0085   11.158   5.4605 1.915577 8.119045 
1 1 1   27    2   23 o   23.470   6.0337   7.0349   3.3334   5.4895   3.8889   11.315   6.4718   20.519   7.3940   26.422   9.5368 -5.903728 12.06742 
1 1 1   27    2   24 o   19.117   4.0410   1.7823   2.2174  -3.2545   2.8024   10.216   3.6263   9.8882   4.7660   28.345   6.5272 -18.45662 8.082067 
1 1 1   27    3    0 o   43.644   3.4580   20.417   4.1760   20.417   4.1760   20.417   4.1760   43.644   4.8903   43.644   4.8903 -0.000000 0.000000 
1 1 1   27    3    1 o   16.618   4.6265   2.3040   2.1885   2.3852   2.6985   2.1479   3.7408   16.121   6.1006   17.114   6.9572 -0.9934025 9.253090 
1 1 1   27    3    2 o   18.821   5.5587   2.1860   3.1549   1.4756   3.6963   4.0925   6.0551   16.281   6.8001   21.362   8.7952 -5.080910 11.11738 
1 1 1   27    3    3 o   20.557   4.9549   4.3983   2.5779   7.1523   3.7963   2.0417   3.5117   24.441   7.2511   16.673   6.7548 7.767946 9.909868 
1 1 1   27    3    4 o   18.501   4.1896   3.1646   2.0396  -0.0227   2.8293   6.6133   2.9430   13.086   5.7171   23.916   6.1257 -10.82983 8.379128 
1 1 1   27    3    5 o   20.854   4.5438   5.0164   2.0991   4.3027   3.0014   5.6998   2.9368   19.564   6.5314   22.145   6.3186 -2.581646 9.087539 
1 1 1   27    3    6 o   25.796   4.8280   7.4346   2.5117   10.630   4.0981   5.5122   3.1787   29.881   6.9772   21.711   6.6750 8.170164 9.655906 
1 1 1   27    3    7 o   13.616   4.1390   0.3947   2.0336   0.3294   2.8980   0.4580   2.8543   13.584   5.8586   13.647   5.8483 -0.6361580E-01 8.278016 
1 1 1   27    3    8 o   15.659   4.0828   1.7728   1.9647   4.2839   2.6042  -1.5451   2.9934   19.390   6.0581   11.929   5.4752 7.460790 8.165687 
1 1 1   27    3    9 o   22.377   5.4287   5.7802   2.7186   5.5857   3.1705   6.3205   5.2833   21.759   6.6617   22.995   8.5734 -1.236082 10.85735 
1 1 1   27    3   10 o   21.289   5.0999   4.9516   2.5461   3.5726   3.2159   7.2677   4.1678   18.348   6.7128   24.229   7.6795 -5.880676 10.19983 
1 1 1   27    3   11 o   15.202   4.5926   0.7742   2.4453   0.0132   3.1992   1.8438   3.7925   13.758   6.0444   16.646   6.9160 -2.887303 9.185115 
1 1 1   27    3   12 o   21.089   4.8698   5.3849   2.4190   6.3660   2.9872   3.5163   4.1227   23.240   6.2784   18.939   7.4460 4.300993 9.739675 
1 1 1   27    3   13 o   27.421   5.0496   9.4251   2.7106   9.9829   3.2606   8.1774   4.8768   29.574   5.7166   25.268   8.3255 4.305998 10.09916 
1 1 1   27    3   14 o   13.357   4.1772  -1.5584   2.4158   1.9951   3.3920  -5.2162   3.4414   16.251   6.6186   10.464   5.0982 5.786992 8.354459 
1 1 1   27    3   15 o   18.339   5.0883   3.2121   2.7246   2.2976   3.6469   4.3675   4.0991   16.852   6.8630   19.826   7.5141 -2.973997 10.17654 
1 1 1   27    3   16 o   22.122   5.5326   5.7538   3.0310   8.3106   4.8597   4.1260   3.8777   24.988   8.3108   19.255   7.3053 5.732670 11.06515 
1 1 1   27    3   17 o   22.530   5.3399   7.0472   2.8483   8.0458   3.0434   0.0001   8.0850   25.983   5.9773   19.077   8.8505 6.905268 10.67989 
1 1 1   27    3   18 o   16.060   4.4813   0.7136   2.1398  -1.4502   2.5568   5.7718   3.9092   10.801   4.9980   21.319   7.4396 -10.51817 8.962564 
1 1 1   27    3   19 o   14.345   4.3416   0.9860   2.1290   1.3983   2.5459   0.0272   3.8825   14.042   5.7291   14.648   6.5251 -0.6059809 8.683277 
1 1 1   27    3   20 o   34.827   4.4343   14.480   3.0199   13.622   4.2614   15.346   4.2803   33.322   6.6298   36.332   5.8905 -3.010651 8.868567 
1 1 1   27    3   21 o   21.313   4.8211   5.7470   2.2848   5.1716   2.9515   6.6073   3.6092   20.267   6.4665   22.359   7.1524 -2.092407 9.642262 
1 1 1   27    3   22 o   26.319   5.1743   7.9279   2.8494   4.5262   3.4594   15.106   5.0251   19.086   6.9642   33.553   7.6546 -14.46742 10.34863 
1 1 1   27    3   23 o   15.909   6.7332   1.9105   3.7031   1.9105   3.7031  ?   ?    15.909   6.7332  ?   ?       ?      ? 
1 1 1   27    3   24 o   18.692   5.0918   4.1925   2.7619   5.7600   3.8966   2.6098   3.9155   20.679   7.4063   16.705   6.9894 3.974018 10.18363 
1 1 1   27    4    0 o   41.636   3.3539   18.576   3.8618   18.576   3.8618   18.576   3.8618   41.636   4.7431   41.636   4.7431 -0.000000 0.000000 
1 1 1   27    4    1 o   15.880   4.2558   1.8096   2.1489   4.1093   2.6673  -2.4441   3.6275   19.140   6.1513   12.620   5.8830 6.520689 8.511663 
1 1 1   27    4    2 o   25.015   4.6036   0.9862   3.1054  -6.1631   3.6800   18.669   5.7875   10.594   5.1838   39.436   7.6093 -28.84206 9.207198 
1 1 1   27    4    3 o   22.122   5.3966   1.8098   3.1095  -2.3144   3.6401   12.945   5.9811   12.731   5.9189   31.512   9.0255 -18.78088 10.79318 
1 1 1   27    4    4 o   18.381   4.7861   3.4403   2.3852   1.9160   3.6620   4.5635   3.1436   16.701   6.8519   20.060   6.6842 -3.358433 9.572232 
1 1 1   27    4    5 o   17.163   4.5155   2.6099   2.2531   4.6120   2.9854  -0.0393   3.4342   20.099   6.5127   14.228   6.2565 5.871593 9.030983 
1 1 1   27    4    6 f   32.386   4.2412   11.970   2.6314   11.138   4.0679   12.570   3.4506   30.700   6.8053   34.072   5.0637 -3.372362 8.482494 
1 1 1   27    4    7 o   16.128   4.5236   2.1126   2.1814   1.5642   3.2836   2.5458   2.9185   15.703   6.4730   16.553   6.3208 -0.8496819 9.047173 
1 1 1   27    4    8 o   29.684   3.9896   9.8860   2.3179   8.8806   3.2540   10.922   3.3027   27.730   6.0353   31.638   5.2195 -3.907759 7.979204 
1 1 1   27    4    9 o   25.678   4.5268   7.8416   2.3564   9.6253   3.2990   5.9837   3.3670   28.959   5.9007   22.397   6.8666 6.562262 9.053642 
1 1 1   27    4   10 o   20.223   5.0488   4.5636   2.4936   4.1246   3.1613   5.2865   4.0568   19.180   6.6905   21.266   7.5630 -2.086483 10.09765 
1 1 1   27    4   11 f   23.064   5.1786   6.0649   2.9142   2.6955   3.9980   9.8847   4.2569   17.845   7.2165   28.283   7.4293 -10.43798 10.35720 
1 1 1   27    4   12 o   21.161   4.6719   3.9084   2.4788   0.3217   3.1463   9.7775   4.0248   13.975   6.0668   28.346   7.1063 -14.37087 9.343769 
1 1 1   27    4   13 o   17.287   4.6592   2.7094   2.4309   4.5686   3.0612  -0.4645   3.9997   19.879   6.5961   14.694   6.5820 5.184960 9.318313 
1 1 1   27    4   14 o   16.230   4.8241   1.5704   2.6594   1.8825   3.7540   1.2560   3.7681   16.564   6.8814   15.897   6.7627 0.6672058 9.648245 
1 1 1   27    4   15 f   34.224   5.2940   14.600   3.5119   14.641   5.2007   14.565   4.7614   33.955   7.8153   34.493   7.1431 -0.5378876 10.58791 
1 1 1   27    4   16 o   17.544   4.9001   2.9595   2.5611   3.7158   3.5983   2.1830   3.6459   18.498   7.0316   16.589   6.8266 1.908754 9.800248 
1 1 1   27    4   17 o   14.852   5.1094  -2.8688   2.3047  -3.4802   2.4118   3.5594   7.8201   8.9258   4.3264   20.777   9.2578 -11.85152 10.21882 
1 1 1   27    4   18 o   23.781   4.8726   7.4038   2.4844   8.3031   3.0633   5.6751   4.2469   26.368   5.9498   21.195   7.7181 5.172634 9.745232 
1 1 1   27    4   19 o   29.385   4.8871   10.417   2.8319   7.8836   3.7074   13.966   4.3878   24.938   7.0941   33.831   6.7238 -8.893152 9.774214 
1 1 1   27    4   20 o   18.974   4.7626   4.3286   2.2484   4.4914   2.8746   4.0722   3.6083   19.238   6.3919   18.710   7.0621 0.5276051 9.525199 
1 1 1   27    4   21 o   15.007   4.4060   1.6587   2.1379   1.1162   2.7498   2.4877   3.3993   13.759   5.8118   16.255   6.6239 -2.495532 8.812078 
1 1 1   27    4   22 o   16.537   4.6463   2.6540   2.2084   2.0870   2.7454   3.6936   3.7173   15.065   6.0263   18.009   7.0736 -2.943173 9.292594 
1 1 1   27    4   23 o   18.194   4.9984   3.1120   2.3022   2.0932   2.6476   6.2706   4.6619   14.962   5.9401   21.425   8.0406 -6.463759 9.996801 
1 1 1   27    4   24 o   15.369   6.6130   1.5988   3.6760   1.5988   3.6760  ?   ?    15.369   6.6130  ?   ?       ?      ? 
1 1 1   27    5    0 o   17.095   5.6077   4.6253   2.9805   4.6253   2.9805   4.6253   2.9805   17.095   7.9304   17.095   7.9304 -0.000000 0.000000 
1 1 1   27    5    1 o   26.293   4.0590   8.1094   2.1680   4.5609   3.1587   11.270   2.9810   20.066   6.7003   32.519   4.5835 -12.45290 8.118023 
1 1 1   27    5    2 o   33.015   4.9452   14.472   2.9119   16.532   3.4163   8.9979   5.5679   39.516   4.3226   26.513   8.8959 13.00344 9.890453 
1 1 1   27    5    3 o   39.439   5.0059   18.069   3.6821   17.769   4.5854   18.615   6.1782   40.132   5.7128   38.746   8.2218 1.386688 10.01174 
1 1 1   27    5    4 o   24.514   4.9432   7.2252   2.7430   3.8568   3.9889   10.247   3.7781   19.435   7.3989   29.592   6.5573 -10.15674 9.886421 
1 1 1   27    5    5 o   27.581   5.7164   8.7058   2.9117   11.228   6.4113   8.0505   3.2682   28.878   9.5458   26.283   6.2917 2.595325 11.43276 
1 1 1   27    5    6 o   22.299   4.5816   5.8458   2.1895   4.8317   3.1450   6.7995   3.0500   20.474   6.6858   24.124   6.2662 -3.650026 9.163246 
1 1 1   27    5    7 o   29.624   4.3073   10.348   2.4890   12.664   3.3664   7.5542   3.6966   34.236   4.9165   25.012   7.0739 9.224920 8.614597 
1 1 1   27    5    8 o   14.108   4.2652   0.6128   2.1384   0.4940   3.0134   0.7333   3.0351   13.950   5.9946   14.265   6.0690 -0.3145103 8.530392 
1 1 1   27    5    9 o   23.751   4.4454   6.4650   2.2943   3.4370   3.1364   9.9501   3.3649   18.078   6.6278   29.424   5.9261 -11.34540 8.890802 
1 1 1   27    5   10 o   17.821   4.8454   3.0773   2.3882   2.9265   3.0582   3.3128   3.8232   17.207   6.4995   18.434   7.1881 -1.227278 9.690853 
1 1 1   27    5   11 o   17.160   4.6612   2.1640   2.4100   4.9817   3.5418  -0.2657   3.2888   20.675   7.0941   13.645   6.0482 7.029535 9.322401 
1 1 1   27    5   12 o   28.310   4.9741   9.4425   2.7901   11.968   4.3507   7.6780   3.6363   31.467   7.0840   25.153   6.9845 6.314198 9.948176 
1 1 1   27    5   13 o   30.036   5.0868   11.603   3.3311   16.283   4.4608   5.7044   5.0082   38.062   5.8599   22.011   8.3164 16.05164 10.17356 
1 1 1   27    5   14 o   42.099   4.4191   20.711   3.4175   29.034   4.9452   13.102   4.7283   51.695   4.7831   32.503   7.4321 19.19203 8.838223 
1 1 1   27    5   15 o   17.733   5.1212   1.6005   2.8280  -0.5595   3.4694   5.8769   4.8817   13.571   6.1028   21.895   8.2257 -8.324177 10.24237 
1 1 1   27    5   16 o   25.533   5.6249   7.7001   3.1464   5.0677   3.8826   12.736   5.3701   20.468   7.3868   30.599   8.4848 -10.13019 11.24981 
1 1 1   27    5   17 o   23.642   6.2059   6.1627   2.8393   5.5836   3.0044   11.002   8.6852   21.304   6.4773   25.980   10.587 -4.675270 12.41171 
1 1 1   27    5   18 o   16.815   4.5697   2.7329   2.3446   4.4240   2.9190  -0.3419   3.9360   19.241   6.4410   14.389   6.4839 4.852059 9.139371 
1 1 1   27    5   19 o   19.479   5.0469   4.3538   2.6338   5.8946   3.7493   2.8527   3.7007   21.621   7.2999   17.338   6.9711 4.283184 10.09378 
1 1 1   27    5   20 o   13.314   4.2275  -1.3100   2.2236  -3.0606   2.6981   2.3969   3.9261   9.8531   4.7313   16.775   7.0074 -6.921440 8.455080 
1 1 1   27    5   21 o   25.868   4.8786   8.3236   2.5722   6.2295   3.3077   11.527   4.0912   21.893   6.8250   29.844   6.9730 -7.951811 9.757165 
1 1 1   27    5   22 o   27.286   4.8801   9.5774   2.6513   9.1256   3.5386   10.156   4.0034   26.777   6.6333   27.795   7.1596 -1.017496 9.760111 
1 1 1   27    5   23 o   13.736   4.2300  -0.1395   2.1584  -1.8114   2.7033   2.8005   3.5847   10.705   5.0165   16.767   6.8123 -6.062080 8.460052 
1 1 1   27    5   24 o   14.993   4.4161   1.8582   2.1016   1.7912   2.5613   1.9962   3.6764   14.255   5.7714   15.730   6.6856 -1.475200 8.832108 
1 1 1   27    6    0 o   10.097   4.5431   0.7153   2.7647   0.7153   2.7647   0.7153   2.7647   10.097   6.4250   10.097   6.4250 -0.000000 0.000000 
1 1 1   27    6    1 o   39.262   3.1325   16.380   2.4593   16.345   3.5102   16.413   3.4466   39.196   4.4777   39.328   4.3818 -0.1317749 6.265007 
1 1 1   27    6    2 o   22.467   4.4498   6.1070   2.2787   8.5007   2.9767   2.7185   3.5417   27.409   5.6234   17.526   6.8979 9.883959 8.899661 
1 1 1   27    6    3 o   32.466   4.7879   11.126   2.7697   9.3041   3.2456   16.009   5.3129   28.550   5.8851   36.382   7.5538 -7.831518 9.575729 
1 1 1   27    6    4 o   21.617   5.7719   5.0091   3.2256   4.5552   3.8776   6.0292   5.8123   20.298   7.3765   22.937   8.8795 -2.638556 11.54371 
1 1 1   27    6    5 o   39.534   5.3187   17.786   3.7082   21.063   7.1077   16.560   4.3466   40.326   9.0379   38.742   5.6097 1.584270 10.63731 
1 1 1   27    6    6 o   20.196   4.7052   4.5953   2.6266  -0.8959   4.4862   7.4597   3.2401   15.214   6.8852   25.177   6.4148 -9.963933 9.410417 
1 1 1   27    6    7 o   21.218   5.1694   5.0094   2.5849   6.5222   4.3024   4.1548   3.2335   23.136   7.8198   19.300   6.7632 3.836536 10.33879 
1 1 1   27    6    8 o   48.861   3.0250   25.356   2.9350   25.164   3.9219   25.602   4.4248   48.823   4.0165   48.900   4.5244 -0.7757187E-01 6.049954 
1 1 1   27    6    9 o   24.009   4.5657   6.8763   2.3712   9.5481   3.3254   4.1129   3.3820   28.752   5.9811   19.266   6.9000 9.485544 9.131464 
1 1 1   27    6   10 o   12.306   4.1275  -2.9458   2.3414  -3.4434   2.7337  -1.5757   4.5362   9.8709   4.7453   14.740   6.7549 -4.869486 8.255082 
1 1 1   27    6   11 o   16.686   4.3897   0.3254   2.2096  -2.9070   2.7241   6.5433   3.7782   10.204   4.8645   23.168   7.3085 -12.96337 8.779426 
1 1 1   27    6   12 o   30.507   5.1467   11.032   3.0938   8.5266   4.0353   14.605   4.8187   26.250   7.3801   34.763   7.1756 -8.512684 10.29347 
1 1 1   27    6   13 o   26.519   5.3987   8.3588   2.9752   6.4268   3.7577   11.605   4.8706   22.890   7.2958   30.149   7.9595 -7.259075 10.79730 
1 1 1   27    6   14 o   20.499   5.3661   4.3610   3.3099  -0.4840   5.0813   7.9319   4.3623   16.136   7.3138   24.862   7.8543 -8.726454 10.73225 
1 1 1   27    6   15 o   22.406   4.8568   5.7178   2.6527   2.1230   3.6156   9.9089   3.9040   16.506   6.7962   28.306   6.9400 -11.79991 9.713523 
1 1 1   27    6   16 o   28.159   5.2686   10.196   2.8108   10.213   3.2715   10.147   5.4930   29.547   5.7411   26.771   8.8358 2.775402 10.53712 
1 1 1   27    6   17 o   33.411   5.6275   18.584   3.4652   20.266   3.7201   7.5566   9.5255   43.216   4.3041   23.605   10.400 19.61077 11.25501 
1 1 1   27    6   18 o   39.511   4.1918   17.835   3.2639   16.860   4.2309   19.268   5.1296   38.576   5.4839   40.446   6.3413 -1.870628 8.383657 
1 1 1   27    6   19 o   33.821   4.2591   13.645   2.7260   14.424   3.5331   12.500   4.2849   36.038   4.9020   31.604   6.9664 4.434011 8.518265 
1 1 1   27    6   20 o   39.472   3.9357   17.567   2.9760   16.248   3.6690   20.105   5.0885   38.059   4.8201   40.884   6.2231 -2.824436 7.871481 
1 1 1   27    6   21 o   21.550   4.8934   6.1468   2.5071   7.7039   3.3445   4.1495   3.7878   24.492   6.6552   18.608   7.1756 5.883762 9.786732 
1 1 1   27    6   22 o   29.000   4.8444   10.986   2.7459   11.798   3.5475   9.7721   4.3370   31.309   5.8818   26.690   7.6991 4.618473 9.688715 
1 1 1   27    6   23 o   15.998   4.3077   2.4263   2.1607   4.5501   2.7715  -0.8648   3.4501   19.099   6.2762   12.896   5.9020 6.202767 8.615359 
1 1 1   27    7    0 o   11.844   5.0231   1.8590   2.9473   1.8590   2.9473   1.8590   2.9473   11.844   7.1037   11.844   7.1037 -0.000000 0.000000 
1 1 1   27    7    1 o   17.796   4.6045   3.2260   2.1633   3.9804   3.0414   2.4536   3.0776   18.982   6.5681   16.609   6.4548 2.373098 9.208914 
1 1 1   27    7    2 o   21.140   4.9660   4.6397   2.4949   2.6547   3.1862   7.7856   4.0112   17.016   6.5771   25.263   7.4422 -8.246443 9.931962 
1 1 1   27    7    3 o   20.145   4.5769   3.3618   2.4552  -0.5458   3.2277   8.7269   3.7820   13.316   5.9401   26.974   6.9646 -13.65724 9.153704 
1 1 1   27    7    4 o   18.808   5.2955   2.9022   3.0308   1.2083   4.0671   5.0178   4.5451   16.416   7.0061   21.200   7.9425 -4.783607 10.59100 
1 1 1   27    7    5 o   23.422   4.8856   6.1677   2.3885   4.8491   2.9890   8.4975   3.9730   20.456   6.5055   26.388   7.2908 -5.931540 9.771227 
1 1 1   27    7    6 f   19.053   5.0841   3.7905   2.6347   3.3490   4.1312   4.0933   3.4207   18.805   7.4345   19.301   6.9367 -0.4957943 10.16811 
1 1 1   27    7    7 o   20.834   5.1142   4.7834   2.5205   6.2910   4.2467   3.9636   3.1318   22.758   7.7690   18.911   6.6531 3.846926 10.22849 
1 1 1   27    7    8 o   29.963   4.5896   10.881   2.6939   8.2495   4.1706   12.764   3.5287   25.757   7.5889   34.168   5.1637 -8.411646 9.179116 
1 1 1   27    7    9 o   35.871   3.6553   14.007   2.6158   12.872   3.5635   15.333   3.8519   34.287   5.1966   37.455   5.1420 -3.168419 7.310572 
1 1 1   27    7   10 o   40.204   3.6609   17.545   2.9168   14.610   3.9609   21.023   4.3113   36.375   5.4446   44.033   4.8955 -7.658619 7.321853 
1 1 1   27    7   11 o   46.222   3.6230   22.287   3.2676   17.210   4.1676   30.389   5.2643   39.589   5.2635   52.856   4.9799 -13.26667 7.245999 
1 1 1   27    7   12 o   33.121   6.3167   14.792   4.1092   14.277   7.5865   15.007   4.8883   31.062   10.384   35.181   7.1958 -4.119316 12.63350 
1 1 1   27    7   13 f   14.158   4.5654  -1.4349   2.8294  -2.6745   3.6881   0.3379   4.4108   12.409   5.8232   15.906   7.0330 -3.496336 9.130857 
1 1 1   27    7   14 o   21.074   4.8820   5.2881   2.8402   8.5707   3.5829  -0.2626   4.6590   26.475   6.7458   15.673   7.0589 10.80171 9.763911 
1 1 1   27    7   15 o   31.540   4.9397   12.326   3.0359   12.657   4.2485   11.981   4.3398   32.129   6.8181   30.951   7.1495 1.178463 9.879375 
1 1 1   27    7   16 f   25.110   5.4093   7.8861   2.7607   7.2475   3.2574   9.5144   5.2012   24.184   6.5665   26.037   8.5979 -1.853065 10.81861 
1 1 1   27    7   17 o   19.122   6.0017   1.7804   3.2124   0.9328   3.4499   7.3087   8.8102   14.824   6.3928   23.420   10.159 -8.595777 12.00331 
1 1 1   27    7   18 o   26.199   4.5586   8.3084   2.7184   3.3988   3.8078   13.411   3.8819   18.119   7.1457   34.279   5.6623 -16.16009 9.117203 
1 1 1   27    7   19 o   14.411   4.1405   1.1091   2.1164   3.2341   2.6368  -2.7387   3.5482   16.945   6.0902   11.877   5.6110 5.067837 8.280976 
1 1 1   27    7   20 o   25.149   4.7522   8.1791   2.3935   8.3330   2.9982   7.9088   3.9741   26.174   5.8726   24.124   7.4731 2.049965 9.504475 
1 1 1   27    7   21 o   41.060   3.5672   19.131   2.8509   19.070   3.6541   19.225   4.5576   41.571   4.3951   40.549   5.6199 1.021946 7.134439 
1 1 1   27    7   22 o   18.462   4.6414   3.8579   2.4249   6.4928   3.2548   0.5710   3.6353   22.438   6.7258   14.487   6.3978 7.951330 9.282703 
1 1 1   27    7   23 o   22.776   5.0124   6.8139   2.7530   3.5080   3.8310   10.344   3.9589   17.659   7.0959   27.894   7.0813 -10.23487 10.02476 
1 1 1   27    8    0 o   10.827   4.7633   1.2137   2.8590   1.2137   2.8590   1.2137   2.8590   10.827   6.7364   10.827   6.7364 -0.000000 0.000000 
1 1 1   27    8    1 o   37.363   3.8348   15.607   2.6968   20.195   3.8658   11.257   3.7638   43.533   4.4402   31.193   6.2536 12.33968 7.669596 
1 1 1   27    8    2 o   32.721   4.7112   12.977   2.8828   14.250   3.6000   10.701   4.8129   36.286   4.9605   29.156   8.0109 7.130873 9.422348 
1 1 1   27    8    3 o   40.934   4.5013   19.188   3.4629   25.910   5.0706   13.313   4.7405   48.730   5.2028   33.138   7.3470 15.59223 9.002606 
1 1 1   27    8    4 o   38.381   3.8085   15.979   2.9028   13.761   3.8822   18.791   4.3716   35.329   5.4945   41.434   5.2753 -6.105335 7.616986 
1 1 1   27    8    5 o   15.356   4.6548   0.7378   2.4980   0.0734   3.1931   1.7859   4.0104   13.827   6.0568   16.886   7.0699 -3.059083 9.309592 
1 1 1   27    8    6 o   23.433   4.8012   6.5222   2.3535   6.1986   3.0739   6.9807   3.6588   22.886   6.4435   23.981   7.1194 -1.095337 9.602345 
1 1 1   27    8    7 o   40.412   4.2600   18.773   3.2843   16.785   4.9644   20.321   4.3798   37.650   6.8456   43.174   5.0723 -5.523155 8.519965 
1 1 1   27    8    8 o   23.082   4.8991   5.7954   2.8541   1.0739   3.9536   10.933   4.1243   16.043   6.8791   30.121   6.9775 -14.07839 9.798299 
1 1 1   27    8    9 o   22.568   5.0388   6.3691   2.7140   3.3247   4.5195   8.0862   3.3941   19.053   7.6860   26.083   6.5180 -7.029795 10.07760 
1 1 1   27    8   10 o   35.589   4.4437   14.315   3.0032   15.711   4.9185   13.485   3.7922   36.228   7.0393   34.949   5.4253 1.279613 8.887429 
1 1 1   27    8   11 o   34.329   5.6340   15.333   3.3877   15.877   3.8481   13.459   7.1419   38.132   5.0458   30.527   10.075 7.604589 11.26802 
1 1 1   27    8   12 o   18.393   5.2476   2.7743   3.2021   5.0312   4.0152  -1.1692   5.3075   20.746   7.5094   16.040   7.3320 4.706049 10.49523 
1 1 1   27    8   13 o   29.822   7.1704   0.0000   0.0000  ?   ?    11.021   4.2305  ?   ?    29.822   7.1704      ?      ? 
1 1 1   27    8   14 o   23.055   4.6232   6.8560   2.6681   10.366   3.3965   1.1991   4.3117   29.745   5.9194   16.366   7.1033 13.37937 9.246389 
1 1 1   27    8   15 f   28.085   4.7470   9.9470   2.6033   10.686   3.3266   8.7799   4.1817   30.247   5.7077   25.923   7.5867 4.324362 9.493999 
1 1 1   27    8   16 o   20.933   5.7407   5.4415   3.2701   6.0701   3.6554   2.9215   7.3183   21.847   7.2079   20.020   8.9370 1.827608 11.48144 
1 1 1   27    8   17 o   18.362   5.8395   1.7176   2.9227   1.4640   3.0789   4.0305   9.2969   14.927   6.2186   21.797   9.8857 -6.870137 11.67897 
1 1 1   27    8   18 o   24.311   4.8569   7.1862   2.4160   6.1284   3.0678   8.9135   3.9203   22.279   6.4911   26.342   7.2266 -4.062288 9.713756 
1 1 1   27    8   19 o   21.341   4.6787   5.8072   2.2295   6.5950   3.0723   4.9310   3.2403   22.873   6.4425   19.810   6.7863 3.062830 9.357359 
1 1 1   27    8   20 o   16.838   4.5825   2.9807   2.3135   4.5246   3.0042   0.7310   3.6264   19.067   6.5344   14.608   6.4265 4.459100 9.165048 
1 1 1   27    8   21 o   20.710   5.0510   5.4905   2.5068   4.9939   3.2491   6.2208   3.9404   19.854   6.7955   21.566   7.4747 -1.711250 10.10199 
1 1 1   27    8   22 f   20.691   4.9832   5.2710   2.5321   3.3133   3.3491   7.8835   3.8688   17.253   6.7277   24.130   7.3530 -6.876425 9.966350 
1 1 1   27    8   23 o   31.970   4.6137   13.307   2.8518   15.112   3.7742   10.905   4.3537   36.013   5.2401   27.928   7.5951 8.084900 9.227430 
1 1 1   27    9    0 o   35.855   4.1082   14.289   3.8910   14.289   3.8910   14.289   3.8910   35.855   5.8099   35.855   5.8099 -0.000000 0.000000 
1 1 1   27    9    1 o   30.266   4.2245   10.634   2.4865   13.339   3.4715   7.7847   3.5632   35.081   4.9479   25.451   6.8486 9.629902 8.448921 
1 1 1   27    9    2 o   22.502   5.2517   6.3256   2.7985   7.3723   3.3175   3.7434   5.2107   24.904   6.5664   20.101   8.1977 4.803165 10.50330 
1 1 1   27    9    3 o   24.003   5.6952   6.9592   3.2399   9.0744   4.9085   5.3262   4.3130   26.584   8.3194   21.421   7.7801 5.163008 11.39042 
1 1 1   27    9    4 o   12.068   3.8820  -1.1696   2.0668  -1.8807   3.0614  -0.5740   2.8017   11.771   5.4551   12.366   5.5246 -0.5950251 7.764030 
1 1 1   27    9    5 o   16.604   4.5679   2.4686   2.2021   1.6821   3.2399   3.1440   3.0020   15.711   6.4452   17.497   6.4747 -1.785849 9.135767 
1 1 1   27    9    6 o   42.153   3.2888   19.115   2.7704   19.236   4.0023   19.003   3.8387   42.224   4.7394   42.081   4.5610 0.1430397 6.577570 
1 1 1   27    9    7 o   14.126   4.4112  -0.0991   2.3357  -0.4778   2.8929   0.6100   3.9585   12.649   5.6336   15.602   6.7894 -2.952529 8.822374 
1 1 1   27    9    8 o   22.327   4.8959   6.0580   2.3947   6.5231   2.9493   5.1582   4.1024   23.568   6.1808   21.086   7.5947 2.481045 9.791900 
1 1 1   27    9    9 o   34.979   4.9803   14.767   3.4014   12.005   4.9290   17.278   4.6997   30.812   7.9485   39.146   6.0028 -8.333536 9.960571 
1 1 1   27    9   10 o   19.734   5.6042   3.5504   3.6349   5.9602   4.4404  -1.3442   6.3283   22.200   7.9108   17.267   7.9403 4.933304 11.20839 
1 1 1   27    9   11 o   39.393   6.3142   21.289   4.8212   17.736   8.1047   23.236   5.9979   34.209   10.687   44.576   6.7277 -10.36696 12.62836 
1 1 1   27    9   12 o   20.318   7.7870   0.0000   0.0000  ?   ?    4.6632   4.4428  ?   ?    20.318   7.7870      ?      ? 
1 1 1   27    9   13 o   17.507   5.1192   2.2925   2.8901   3.9478   4.5132   1.1419   3.7628   19.398   7.7385   15.615   6.7039 3.782912 10.23847 
1 1 1   27    9   14 o   18.082   4.7848   3.6186   2.2974   3.8992   2.8449   3.0926   3.8953   18.343   6.3518   17.821   7.1576 0.5217686 9.569583 
1 1 1   27    9   15 o   14.820   4.4722   1.2295   2.2120   1.5226   2.6200   0.5022   4.1271   14.288   5.8177   15.352   6.7937 -1.063667 8.944305 
1 1 1   27    9   16 o   31.746   6.2150   14.778   3.6977   15.141   3.9895   12.567   9.8493   36.545   5.4583   26.946   11.167 9.599333 12.43000 
1 1 1   27    9   17 o   20.867   5.2109   5.2773   2.4819   5.3922   2.7929   4.8457   5.4126   21.121   6.2062   20.614   8.3723 0.5070362 10.42173 
1 1 1   27    9   18 o   24.754   4.4398   7.8459   2.2655   9.5236   2.9917   5.5905   3.4689   28.548   5.4355   20.960   7.0216 7.588223 8.879609 
1 1 1   27    9   19 o   13.305   4.0678   0.6823   1.9654   1.0178   2.4986   0.1378   3.1832   13.231   5.5619   13.378   5.9374 -0.1466427 8.135556 
1 1 1   27    9   20 o   24.396   4.4982   7.2564   2.4150   3.6045   3.2487   11.767   3.6105   17.663   6.6909   31.129   6.0138 -13.46602 8.996380 
1 1 1   27    9   21 o   13.559   4.1788   0.5759   2.1292   0.8240   2.9908   0.3208   3.0319   13.793   5.9502   13.325   5.8689 0.4679832 8.357610 
1 1 1   27    9   22 o   18.665   4.9941   3.1866   2.4897   1.1358   2.9942   7.7811   4.4817   14.059   6.0062   23.270   7.9805 -9.210748 9.988126 
1 1 1   27   10    0 o   27.910   5.1075   9.7194   3.4779   9.7194   3.4779   9.7194   3.4779   27.910   7.2231   27.910   7.2231 -0.000000 0.000000 
1 1 1   27   10    1 o   12.574   4.0302  -1.2602   2.2042   0.0948   3.2522  -2.4115   2.9978   13.941   6.1096   11.208   5.2576 2.732876 8.060409 
1 1 1   27   10    2 o   23.944   5.7724   7.1725   3.4099   5.1852   5.0044   8.8949   4.6588   21.462   8.2537   26.426   8.0721 -4.964085 11.54474 
1 1 1   27   10    3 o   52.044   3.4811   28.436   3.5252   25.480   4.4166   33.627   5.8516   48.752   4.5297   55.336   5.2873 -6.584446 6.962286 
1 1 1   27   10    4 o   20.955   4.7625   5.1668   2.3071   6.1757   3.1779   4.0423   3.3548   22.774   6.5972   19.137   6.8704 3.636171 9.525027 
1 1 1   27   10    5 o   28.530   4.4120   9.9170   2.5343   13.112   3.4138   5.9952   3.7825   34.767   4.9096   22.294   7.3321 12.47317 8.824071 
1 1 1   27   10    6 o   20.860   4.8221   5.0928   2.4485   6.8969   3.2889   2.8495   3.6675   24.023   6.6317   17.697   7.0023 6.325365 9.644244 
1 1 1   27   10    7 o   42.260   3.4327   19.380   2.8304   24.789   4.1058   14.482   3.9071   48.275   4.2525   36.245   5.3898 12.02974 6.865449 
1 1 1   27   10    8 o   14.498   4.3814   0.1625   2.2800  -1.4271   2.9661   2.4583   3.5646   11.922   5.4629   17.075   6.8515 -5.152892 8.762805 
1 1 1   27   10    9 o   21.021   5.3416   5.1892   2.5846   5.6286   2.8231   2.9143   6.4241   21.863   6.1814   20.180   8.7133 1.683111 10.68317 
1 1 1   27   10   10 o   30.050   5.5400   13.123   3.1644   14.270   3.4373   6.7502   8.1041   36.275   4.7378   23.825   10.016 12.45078 11.08004 
1 1 1   27   10   11 o   23.938   9.4823   0.0000   0.0000  ?   ?    7.4606   6.7326  ?   ?    23.938   9.4823      ?      ? 
1 1 1   27   10   12 o   15.419   6.7532   0.0000   0.0000  ?   ?    0.6306   3.9680  ?   ?    15.419   6.7532      ?      ? 
1 1 1   27   10   13 o   20.657   5.7670   5.0552   3.5398   1.9178   6.8742   6.1873   4.1294   19.274   8.6314   22.039   7.6505 -2.765108 11.53393 
1 1 1   27   10   14 o   37.790   4.3505   17.144   3.1193   14.455   4.6574   19.331   4.2006   33.968   7.0875   41.612   5.0473 -7.644764 8.701009 
1 1 1   27   10   15 o   17.012   4.8923   2.6844   2.4220   3.0861   2.7646   1.3583   5.0230   16.874   6.2191   17.150   7.5540 -0.2762547 9.784629 
1 1 1   27   10   16 o   17.746   5.2784   2.6990   3.0590   4.2392   3.2408  -9.8791   9.2614   19.019   6.7602   16.474   8.1085 2.544682 10.55688 
1 1 1   27   10   17 o   14.194   3.9962   1.1197   1.9741   3.3111   2.4444  -2.9908   3.3478   17.038   5.8889   11.351   5.4038 5.687281 7.992483 
1 1 1   27   10   18 o   20.035   4.5782   5.0966   2.1092   5.6270   2.7130   4.2865   3.3533   21.319   6.0700   18.752   6.8552 2.566818 9.156355 
1 1 1   27   10   19 o   10.713   3.5489  -1.8580   1.7813  -2.5715   2.1994  -0.4973   3.0371   8.9092   4.2765   12.517   5.6649 -3.607718 7.097883 
1 1 1   27   10   20 o   16.299   4.3215   2.6664   2.0985   4.5506   2.7494   0.0371   3.2479   19.198   6.2512   13.400   5.9687 5.797645 8.643063 
1 1 1   27   10   21 o   26.458   4.5777   8.9575   2.4135   9.8826   3.2871   7.8753   3.5552   28.441   5.9690   24.474   6.9422 3.967512 9.155488 
1 1 1   27   10   22 o   22.271   5.0743   6.7987   2.5591   6.6760   3.9997   6.8837   3.3298   21.806   7.5333   22.737   6.8004 -0.9308434 10.14866 
1 1 1   27   11    0 o   25.063   5.5476   8.3945   3.4401   8.3945   3.4401   8.3945   3.4401   25.063   7.8454   25.063   7.8454 -0.000000 0.000000 
1 1 1   27   11    1 o   72.905   3.6829   54.576   4.6939   66.249   9.5584   50.866   5.3884   76.302   6.2635   69.509   3.8760 6.793343 7.365836 
1 1 1   27   11    2 o   34.226   4.7849   13.866   3.0721   14.134   3.8344   13.386   5.1337   35.835   5.3501   32.617   7.9344 3.217709 9.569699 
1 1 1   27   11    3 o   34.418   5.0952   15.308   3.2684   17.556   4.0226   10.940   5.6065   40.167   5.0073   28.668   8.8752 11.49921 10.19032 
1 1 1   27   11    4 o   16.324   4.5518   2.1981   2.2322   3.2201   3.0913   1.0848   3.2266   17.685   6.5651   14.963   6.3067 2.721707 9.103561 
1 1 1   27   11    5 o   27.146   4.7682   9.2012   2.5928   10.603   3.3093   6.9730   4.1724   30.555   5.6260   23.737   7.7001 6.818830 9.536430 
1 1 1   27   11    6 o   18.750   4.6558   3.5120   2.4469   6.2753   3.2762   0.0258   3.6799   22.893   6.7200   14.606   6.4456 8.287039 9.311533 
1 1 1   27   11    7 o   28.651   4.4751   9.7081   2.5130   11.815   3.5767   7.6544   3.5315   32.155   5.7711   25.147   6.8411 7.007542 8.950238 
1 1 1   27   11    8 o   25.582   5.3165   8.2306   2.8355   8.4365   3.4678   7.8154   4.9253   26.539   6.5618   24.625   8.3668 1.913965 10.63298 
1 1 1   27   11    9 o   31.580   5.2424   12.168   3.1709   11.432   3.9852   13.437   5.2347   30.891   6.6411   32.269   8.1133 -1.377834 10.48476 
1 1 1   27   11   10 o   29.880   5.3319   11.881   3.2689   14.104   4.1969   8.4534   5.2122   34.610   6.2958   25.150   8.6070 9.459438 10.66386 
1 1 1   27   11   11 o   16.097   4.9522   1.1075   2.8573   0.7456   4.9982   1.2832   3.4825   16.825   7.4570   15.369   6.5184 1.456350 9.904374 
1 1 1   27   11   12 o   12.260   4.0351  -2.0287   2.3704  -0.7464   3.5873  -3.0225   3.1580   13.524   6.1367   10.996   5.2410 2.527449 8.070156 
1 1 1   27   11   13 o   23.243   4.9155   6.7856   2.4251   6.5947   3.1147   7.0795   3.8647   23.109   6.4796   23.377   7.3935 -0.2680969 9.831017 
1 1 1   27   11   14 o   26.844   5.5314   9.3661   3.1037   11.053   4.9161   8.2481   4.0020   28.504   8.1888   25.184   7.4384 3.319803 11.06280 
1 1 1   27   11   15 o   16.188   5.1512   0.1790   3.2816  -0.2834   3.9764   1.1665   5.8108   14.529   6.5336   17.848   7.9657 -3.319506 10.30239 
1 1 1   27   11   16 o   19.551   5.6151   4.2066   3.2932   4.8528   3.7768   2.1566   6.7267   19.973   7.2778   19.129   8.5529 0.8443336 11.23028 
1 1 1   27   11   17 o   22.254   5.4601   6.6174   2.9917   8.0472   4.3525   5.3370   4.1189   24.131   7.8652   20.377   7.5754 3.754194 10.92013 
1 1 1   27   11   18 o   17.836   4.9469   3.1374   2.6305   5.7268   4.0429   1.2364   3.4640   20.784   7.5342   14.888   6.4129 5.896790 9.893856 
1 1 1   27   11   19 f   20.378   4.3639   5.3421   2.0930   7.0551   2.7098   2.8090   3.2952   24.164   5.6940   16.593   6.6146 7.570341 8.727789 
1 1 1   27   11   20 o   17.308   4.7173   3.3104   2.3251   2.5638   3.2636   4.0800   3.3132   16.227   6.5375   18.389   6.8026 -2.161322 9.434690 
1 1 1   27   11   21 f   15.219   4.1892   1.1475   2.1805  -2.7789   3.1132   4.9287   3.0551   10.838   5.1746   19.600   6.5895 -8.761695 8.378409 
1 1 1   27   12    0 o   10.589   4.9924  -0.2619   3.8923  -0.2619   3.8923  -0.2619   3.8923   10.589   7.0603   10.589   7.0603 -0.000000 0.000000 
1 1 1   27   12    1 o   21.387   5.3420   5.3389   2.7989   5.5829   4.5441   5.1897   3.5528   21.776   7.9782   20.998   7.1060 0.7784843 10.68402 
1 1 1   27   12    2 o   42.078   4.8352   22.372   3.4675   25.228   4.2176   16.415   6.0911   48.634   4.3361   35.522   8.6438 13.11217 9.670403 
1 1 1   27   12    3 o   20.122   4.5268   4.5861   2.5259   7.7608   3.1454  -1.1795   4.2388   25.714   6.1829   14.529   6.6136 11.18484 9.053638 
1 1 1   27   12    4 o   40.286   3.5203   17.635   2.8179   20.333   4.0805   15.175   3.8962   43.405   4.7006   37.167   5.2415 6.237801 7.040524 
1 1 1   27   12    5 o   20.237   4.9687   4.7703   2.4686   5.2997   3.2492   4.0475   3.7966   21.129   6.7891   19.344   7.2567 1.785200 9.937426 
1 1 1   27   12    6 o   22.284   4.8018   5.9397   2.5716   8.7790   3.5053   2.6307   3.7842   27.102   6.5337   17.466   7.0383 9.635132 9.603545 
1 1 1   27   12    7 o   26.499   5.6112   8.4276   3.0166   7.2687   3.6163   11.079   5.4694   24.314   7.0357   28.683   8.7431 -4.369120 11.22245 
1 1 1   27   12    8 o   22.515   5.1549   6.2139   2.5799   6.2034   3.1647   6.2348   4.4545   22.654   6.5904   22.376   7.9283 0.2779388 10.30976 
1 1 1   27   12    9 o   15.866   4.9683   0.3510   3.0073  -0.2276   3.7679   1.3664   4.9914   14.363   6.4122   17.368   7.5907 -3.005216 9.936562 
1 1 1   27   12   10 o   21.012   5.0673   5.4050   2.5542   5.7266   3.7033   5.1131   3.5275   21.490   7.2550   20.533   7.0764 0.9576035 10.13463 
1 1 1   27   12   11 o   17.883   5.2124   2.7018   2.7967   3.9905   5.1435   2.1609   3.3324   19.654   8.1014   16.112   6.5609 3.541609 10.42485 
1 1 1   27   12   12 f   23.299   5.2258   7.0151   2.7141   7.0809   4.2202   6.9688   3.5442   23.180   7.7448   23.418   7.0182 -0.2378712 10.45165 
1 1 1   27   12   13 o   20.687   5.1284   5.2969   2.6467   4.4023   3.7789   6.1583   3.7081   19.376   7.2455   21.998   7.2597 -2.622101 10.25675 
1 1 1   27   12   14 o   26.596   5.7264   9.6494   3.4255   7.3803   5.0695   11.556   4.6470   23.448   8.4428   29.745   7.7386 -6.297560 11.45285 
1 1 1   27   12   15 o   32.073   5.3607   12.803   3.1158   12.077   3.6607   14.712   5.9360   31.950   5.9506   32.196   8.9184 -0.2454453 10.72141 
1 1 1   27   12   16 o   15.179   4.6597   0.0474   2.0144  -0.9311   2.2101   4.8498   4.8962   10.384   4.7403   19.974   8.0238 -9.590473 9.319420 
1 1 1   27   12   17 o   13.725   4.3006   0.0096   2.3978   1.5670   3.3802  -1.5680   3.4020   15.142   6.4221   12.307   5.7217 2.835423 8.601233 
1 1 1   27   12   18 o   27.789   5.1136   10.392   3.1728   5.2794   4.4530   15.665   4.5218   20.202   7.7822   35.377   6.6358 -15.17493 10.22722 
1 1 1   27   12   19 o   25.482   5.1192   8.9085   3.0220   4.6487   4.4465   12.565   4.1196   19.478   7.7091   31.487   6.7376 -12.00915 10.23842 
1 1 1   27   12   20 o   14.853   4.6427   0.7916   2.7080   0.4370   4.0924   1.0678   3.6118   14.872   6.6598   14.835   6.4705 0.3610420E-01 9.285495 
1 1 1   27   13    0 o   46.044   4.3155   23.670   5.4647   23.670   5.4647   23.670   5.4647   46.044   6.1030   46.044   6.1030 -0.000000 0.000000 
1 1 1   27   13    1 o   31.032   4.0679   10.984   2.4597   9.8260   3.5278   12.080   3.4313   28.899   6.2794   33.165   5.1731 -4.265806 8.135836 
1 1 1   27   13    2 o   26.386   4.6748   7.0284   2.7214   2.3565   3.4035   15.310   4.5313   16.710   6.6992   36.062   6.5219 -19.35185 9.349594 
1 1 1   27   13    3 o   20.466   4.8509   4.8493   2.7774   7.7767   3.4251  -0.7715   4.7461   25.391   6.6614   15.540   7.0535 9.851652 9.701868 
1 1 1   27   13    4 o   24.110   4.8271   7.0867   2.4408   6.4860   3.4835   7.6659   3.4208   23.049   6.9680   25.172   6.6820 -2.122728 9.654146 
1 1 1   27   13    5 o   31.007   4.3257   11.516   2.5864   14.009   3.4952   8.4979   3.8452   35.827   4.8778   26.186   7.1452 9.640808 8.651407 
1 1 1   27   13    6 o   14.851   4.5791   0.6053   2.4907   1.0469   3.0668  -0.2503   4.2689   14.543   6.1399   15.160   6.7951 -0.6174393 9.158165 
1 1 1   27   13    7 o   26.372   5.4467   8.6393   2.8668   8.1788   3.3981   9.7761   5.3393   25.975   6.5405   26.770   8.7113 -0.7948875 10.89335 
1 1 1   27   13    8 o   12.780   4.1226  -1.0912   2.3018  -1.4181   3.0061  -0.6279   3.5787   11.897   5.4717   13.662   6.1680 -1.764628 8.245232 
1 1 1   27   13    9 o   23.069   4.7878   6.3317   2.4653   9.4611   3.7043   3.8434   3.3030   27.682   6.7436   18.456   6.7982 9.225945 9.575520 
1 1 1   27   13   10 o   26.383   4.9046   8.8259   2.6444   7.6190   3.8366   9.9181   3.6498   24.321   7.3047   28.446   6.5469 -4.125172 9.809209 
1 1 1   27   13   11 o   16.754   4.0425   0.9301   2.3399  -6.5693   3.5149   6.8992   3.1358   9.8647   4.8710   23.643   6.4530 -13.77840 8.085028 
1 1 1   27   13   12 o   28.829   4.2375   9.9052   2.3923   10.881   3.2339   8.7254   3.5554   31.152   5.1905   26.507   6.6995 4.644114 8.474975 
1 1 1   27   13   13 o   15.624   4.5793   1.4011   2.4265  -0.3709   3.3641   3.3230   3.5035   13.451   6.0305   17.797   6.8930 -4.345750 9.158601 
1 1 1   27   13   14 o   19.799   5.8152   3.6616   3.5896   6.5606   6.2936   2.2637   4.3702   22.352   9.0480   17.245   7.3075 5.106752 11.63037 
1 1 1   27   13   15 o   25.511   4.7423   7.4412   2.7459   2.7952   3.5361   14.498   4.3579   16.855   6.7988   34.168   6.6132 -17.31318 9.484643 
1 1 1   27   13   16 o   43.556   3.2144   21.032   2.7883   20.513   3.7589   21.667   4.1577   43.138   4.3568   43.975   4.7273 -0.8371353 6.428784 
1 1 1   27   13   17 o   13.577   4.1659   0.6814   2.0870   0.7641   2.7968   0.5774   3.1349   13.406   5.7684   13.748   6.0119 -0.3415174 8.331711 
1 1 1   27   13   18 o   14.535   4.4296   1.1344   2.0824   1.0309   2.4018   1.4477   4.1791   13.098   5.4768   15.973   6.9634 -2.874578 8.859131 
1 1 1   27   13   19 o   13.488   4.1456   0.7165   1.9901   0.7545   2.4354   0.6402   3.4527   12.741   5.4289   14.236   6.2667 -1.495917 8.291286 
1 1 1   27   13   20 o   41.634   3.5738   19.569   2.8857   18.230   3.6211   21.899   4.7770   40.312   4.4914   42.957   5.5602 -2.645847 7.147587 
1 1 1   27   14    0 o   11.248   5.0170   1.2057   3.3053   1.2057   3.3053   1.2057   3.3053   11.248   7.0951   11.248   7.0951 -0.000000 0.000000 
1 1 1   27   14    1 o   30.189   4.8330   11.171   2.8035   11.567   3.5930   10.553   4.4823   31.584   5.9070   28.795   7.6510 2.789314 9.665983 
1 1 1   27   14    2 o   36.608   4.0786   14.611   2.9096   12.823   3.6504   17.724   4.8182   33.926   5.3798   39.289   6.1318 -5.362736 8.157283 
1 1 1   27   14    3 o   16.770   4.8713   2.1830   2.5646   1.9494   3.2697   2.5566   4.1346   15.922   6.4936   17.618   7.2631 -1.696199 9.742701 
1 1 1   27   14    4 o   17.904   4.9663   3.1942   2.6439   4.2945   3.1552   0.5998   4.8448   19.231   6.6863   16.577   7.3451 2.653744 9.932627 
1 1 1   27   14    5 o   16.811   4.6981   2.2817   2.6109   4.5044   3.1554  -2.5440   4.6494   19.552   6.6968   14.071   6.5911 5.481081 9.396248 
1 1 1   27   14    6 o   25.535   5.0715   8.0787   2.6224   7.6458   3.2774   8.8491   4.3721   25.048   6.4908   26.021   7.7943 -0.9736729 10.14304 
1 1 1   27   14    7 o   16.615   4.5841   2.5592   2.2758   1.0949   3.3399   3.8284   3.1094   14.892   6.3520   18.339   6.6112 -3.446726 9.168244 
1 1 1   27   14    8 o   16.400   4.6342   2.2577   2.4120   0.2273   3.6403   3.8465   3.2202   14.438   6.3858   18.362   6.7174 -3.924869 9.268341 
1 1 1   27   14    9 o   19.001   4.7589   4.2095   2.3033   3.0745   3.2295   5.3845   3.2860   17.170   6.6246   20.832   6.8340 -3.661789 9.517812 
1 1 1   27   14   10 o   34.387   4.4254   13.969   2.7971   13.793   3.4351   14.315   4.8187   35.281   4.8682   33.493   7.3917 1.787514 8.850773 
1 1 1   27   14   11 o   18.195   5.0420   3.4870   2.6735   3.1755   4.0001   3.7386   3.5942   17.980   7.2400   18.411   7.0191 -0.4315586 10.08391 
1 1 1   27   14   12 f   44.250   3.3668   21.429   2.9457   20.785   3.8664   22.321   4.5477   43.740   4.4197   44.760   5.0801 -1.019588 6.733583 
1 1 1   27   14   13 o   18.625   5.0374   2.6162   2.4240   0.8825   2.8174   7.5557   4.7557   13.733   5.8452   23.516   8.2057 -9.782847 10.07473 
1 1 1   27   14   14 o   30.592   6.1717   13.826   3.8946   13.364   6.9274   14.039   4.7093   28.418   9.9048   32.766   7.3658 -4.348309 12.34344 
1 1 1   27   14   15 o   16.557   4.6146   0.1970   2.5213  -3.6587   3.1470   7.1087   4.2133   10.420   5.0294   22.694   7.7385 -12.27401 9.229239 
1 1 1   27   14   16 o   16.498   4.5352   2.8996   2.1148   3.1865   2.6140   2.3558   3.5982   16.704   6.0578   16.292   6.7509 0.4120808 9.070367 
1 1 1   27   14   17 o   22.331   5.2261   6.6009   2.6329   6.5154   3.1958   6.7818   4.6452   22.551   6.6427   22.111   8.0699 0.4399681 10.45222 
1 1 1   27   14   18 o   16.153   4.3349   2.6214   2.0750   4.3405   2.7898   0.4929   3.1043   18.730   6.2969   13.576   5.9594 5.153440 8.669820 
1 1 1   27   14   19 o   25.393   4.6060   8.4532   2.3674   9.3460   3.1887   7.3567   3.5339   27.440   5.9765   23.347   7.0102 4.092716 9.212067 
1 1 1   27   15    0 o   8.3938   4.0510  -0.9849   2.8363  -0.9849   2.8363  -0.9849   2.8363   8.3938   5.7290   8.3938   5.7290 -0.000000 0.000000 
1 1 1   27   15    1 o   27.479   4.9601   9.7279   2.7127   10.604   3.3796   8.1409   4.5482   30.144   5.8133   24.814   8.0384 5.329920 9.920133 
1 1 1   27   15    2 o   47.955   3.7490   25.869   3.4336   26.258   4.3101   25.193   5.6806   49.271   4.3738   46.638   6.0901 2.632729 7.497953 
1 1 1   27   15    3 o   18.446   4.8679   3.8052   2.4065   4.0971   3.1380   3.3884   3.7499   18.791   6.6547   18.101   7.1062 0.6895885 9.735723 
1 1 1   27   15    4 o   28.408   4.8634   10.211   2.7375   11.261   3.6157   8.8011   4.1905   30.817   6.0830   26.000   7.5899 4.816494 9.726711 
1 1 1   27   15    5 o   10.911   3.7432  -4.5295   2.3285  -5.5270   2.8625  -2.5785   4.0035   8.9327   4.4072   12.889   6.0516 -3.956187 7.486341 
1 1 1   27   15    6 f   15.517   4.2236   1.4075   1.9867  -0.7933   2.5788   4.6211   3.1162   11.464   5.2024   19.570   6.6551 -8.106228 8.447162 
1 1 1   27   15    7 o   13.891   4.0898   0.9378   2.0038   2.4134   2.4937  -1.7508   3.3661   15.507   5.8656   12.275   5.7010 3.231689 8.179647 
1 1 1   27   15    8 o   25.547   4.5041   7.8708   2.2738   7.1465   2.9772   8.8845   3.5224   24.296   6.1247   26.797   6.6058 -2.500980 9.008215 
1 1 1   27   15    9 o   29.893   4.8873   10.474   2.7104   9.1868   3.2648   13.327   4.8619   27.734   6.0533   32.052   7.6745 -4.318111 9.774502 
1 1 1   27   15   10 o   23.525   4.5029   6.4110   2.2969   3.5852   3.0373   10.186   3.5105   17.898   6.5261   29.153   6.2059 -11.25475 9.005747 
1 1 1   27   15   11 o   20.403   5.0303   5.0891   2.5307   5.8683   3.6765   4.3874   3.4889   21.544   7.2287   19.261   6.9972 2.283266 10.06058 
1 1 1   27   15   12 o   19.395   4.7552   4.5156   2.2492   3.7493   3.0007   5.4982   3.3978   17.957   6.4926   20.833   6.9493 -2.876379 9.510328 
1 1 1   27   15   13 o   22.103   5.4367   5.7479   2.9234   3.3271   3.6193   10.292   4.9586   17.518   6.9483   26.688   8.3637 -9.169334 10.87343 
1 1 1   27   15   14 o   25.549   5.1341   5.9864   2.9185   1.6072   3.4261   17.568   5.5718   15.239   6.4645   35.858   7.9779 -20.61857 10.26828 
1 1 1   27   15   15 o   15.519   4.8741   0.7438   3.0412   1.6679   4.2877  -0.1920   4.3144   16.274   7.0737   14.763   6.7074 1.510857 9.748166 
1 1 1   27   15   16 o   13.071   4.1105   0.0429   2.1496  -0.1095   3.2577   0.1603   2.8607   13.277   5.9439   12.864   5.6792 0.4128246 8.220904 
1 1 1   27   15   17 o   19.109   4.4521   4.5603   2.0609   5.8700   2.7877   2.9819   3.0605   21.635   6.1507   16.582   6.4384 5.052563 8.904131 
1 1 1   27   15   18 o   16.473   4.4637   2.9809   2.1006   1.9452   2.9827   3.9999   2.9588   14.969   6.1697   17.978   6.4523 -3.008357 8.927371 
1 1 1   27   16    0 o   20.814   5.9835   6.7207   3.4396   6.7207   3.4396   6.7207   3.4396   20.814   8.4620   20.814   8.4620 -0.000000 0.000000 
1 1 1   27   16    1 f   33.680   5.1737   19.836   3.6984   23.808   4.1035   2.6456   8.5364   46.783   4.3857   20.578   9.3721 26.20423 10.34749 
1 1 1   27   16    2 o   21.419   5.7448   4.6117   2.8663   3.3529   3.2214   9.3965   6.2804   17.580   6.6617   25.258   9.3613 -7.678022 11.48968 
1 1 1   27   16    3 o   18.356   5.4575   3.1799   3.0499   3.9352   3.3195  -0.9117   7.7257   18.497   6.8149   18.215   8.5261 0.2814312 10.91501 
1 1 1   27   16    4 o   13.331   4.1822  -0.1597   2.2569   0.7958   3.1042  -1.2312   3.2873   14.130   6.0784   12.532   5.7460 1.597860 8.364382 
1 1 1   27   16    5 o   33.881   4.1904   13.431   2.7797   13.797   3.9187   13.060   3.9436   34.706   5.6455   33.056   6.1939 1.650410 8.380733 
1 1 1   27   16    6 o   55.009   2.8545   32.385   3.1357   30.268   4.3093   34.767   4.5714   53.084   4.0589   56.935   4.0146 -3.851570 5.708927 
1 1 1   27   16    7 o   14.126   4.1529   1.2312   1.8714   1.1103   2.3347   1.4485   3.1297   13.275   5.4627   14.978   6.2566 -1.702957 8.305827 
1 1 1   27   16    8 o   22.092   4.3741   5.4207   2.0914   3.1022   2.6897   8.9655   3.3259   16.893   6.1431   27.291   6.2283 -10.39800 8.748174 
1 1 1   27   16    9 o   16.412   4.0719   0.2751   2.0407  -3.5467   2.5578   6.9687   3.3851   9.2505   4.4775   23.573   6.8025 -14.32212 8.143847 
1 1 1   27   16   10 o   14.889   4.3541   1.3602   2.0148   0.5795   2.4736   2.8992   3.4730   12.728   5.4489   17.051   6.7928 -4.323321 8.708152 
1 1 1   27   16   11 o   20.144   5.0136   5.1895   2.5763   3.6998   3.9252   6.3169   3.4148   18.214   7.2323   22.075   6.9453 -3.860739 10.02711 
1 1 1   27   16   12 o   17.351   4.8733   3.2606   2.4103   3.6158   2.7981   2.2391   4.7450   17.505   6.2755   17.196   7.4575 0.3087234 9.746650 
1 1 1   27   16   13 o   29.561   5.1983   11.117   2.9234   13.411   5.1122   10.002   3.5635   30.891   8.1540   28.230   6.4500 2.660870 10.39666 
1 1 1   27   16   14 o   15.370   4.7402   1.3112   2.5187   1.4903   2.9265   0.7995   4.9465   14.494   6.0520   16.246   7.2973 -1.751690 9.480382 
1 1 1   27   16   15 o   15.241   4.6608   1.3680   2.4688   0.8320   4.5516   1.5914   2.9386   15.845   7.0615   14.636   6.0849 1.209410 9.321526 
1 1 1   27   16   16 o   31.807   4.4904   12.596   2.7554   12.425   3.8800   12.770   3.9137   31.563   6.3698   32.051   6.3308 -0.4879189 8.980709 
1 1 1   27   16   17 o   21.770   4.8258   6.3349   2.3399   6.0348   3.4801   6.5825   3.1612   21.147   7.0329   22.393   6.6101 -1.245564 9.651658 
1 1 1   27   17    0 o   11.584   5.2641   1.1276   3.8036   1.1276   3.8036   1.1276   3.8036   11.584   7.4446   11.584   7.4446 -0.000000 0.000000 
1 1 1   27   17    1 o   23.612   6.2707   7.6690   4.2132   9.8876   5.5055   4.5331   6.5454   26.386   8.8458   20.838   8.8903 5.548319 12.54139 
1 1 1   27   17    2 o   31.970   5.1108   15.017   3.1835   7.7905   6.0882   17.737   3.7347   23.707   9.1070   40.232   4.6414 -16.52513 10.22158 
1 1 1   27   17    3 o   19.690   5.2949   4.4169   2.7192   4.3959   3.1986   4.4716   5.1641   19.248   6.7283   20.132   8.1775 -0.8843269 10.58972 
1 1 1   27   17    4 o   15.705   4.7363   1.4023   2.5611   1.3364   3.2426   1.5118   4.1757   15.011   6.3244   16.399   7.0520 -1.387878 9.472521 
1 1 1   27   17    5 o   23.880   4.8345   7.1179   2.4262   6.7099   3.3777   7.5528   3.4872   23.186   6.8290   24.573   6.8451 -1.387638 9.669008 
1 1 1   27   17    6 o   28.839   4.2482   9.7467   2.3667   8.0393   3.1618   11.923   3.5693   25.786   6.1983   31.892   5.8111 -6.106794 8.496328 
1 1 1   27   17    7 f   11.268   3.6918  -2.5447   1.8967  -4.3354   2.3512   0.7921   3.2095   8.2588   4.0681   14.278   6.1618 -6.019200 7.383549 
1 1 1   27   17    8 o   18.827   4.6699   3.9281   2.2105   2.3426   2.8895   6.1654   3.4324   15.714   6.2161   21.940   6.9708 -6.225475 9.339771 
1 1 1   27   17    9 o   16.086   4.3925   2.0309   1.9869   0.5929   2.4530   4.7742   3.3881   12.634   5.4180   19.538   6.9153 -6.903445 8.785030 
1 1 1   27   17   10 o   13.233   4.0839   0.2219   1.9852  -0.6702   2.5083   1.7176   3.2479   11.300   5.1286   15.167   6.3569 -3.867358 8.167743 
1 1 1   27   17   11 o   17.775   4.9263   3.5041   2.6098   2.1686   3.8610   4.6276   3.5414   16.318   6.8893   19.232   7.0436 -2.914003 9.852593 
1 1 1   27   17   12 o   20.339   5.0605   5.1393   2.5219   4.1102   3.2443   6.7105   4.0087   18.429   6.7423   22.249   7.5482 -3.819912 10.12097 
1 1 1   27   17   13 o   20.531   4.8771   4.1373   2.4857   1.2600   3.0636   9.6811   4.2525   14.403   6.1116   26.660   7.6022 -12.25670 9.754230 
1 1 1   27   17   14 o   13.206   4.3550  -2.2464   2.4585  -3.7196   2.8907   1.6046   4.6736   9.8310   4.7587   16.581   7.2951 -6.750386 8.709927 
1 1 1   27   17   15 o   16.342   4.5857   2.6686   2.3443   0.7122   3.6443   4.0496   3.0619   14.520   6.4102   18.164   6.5594 -3.643813 9.171445 
1 1 1   27   17   16 o   21.681   5.4561   6.5408   2.8809   6.0750   3.5510   7.4377   4.9277   21.114   7.1042   22.248   8.2829 -1.133755 10.91218 
1 1 1   27   18    0 o   15.125   6.2910   3.8622   4.4772   3.8622   4.4772   3.8622   4.4772   15.125   8.8969   15.125   8.8969 -0.000000 0.000000 
1 1 1   27   18    1 o   26.517   6.1243   9.9171   3.7242   9.5594   5.0811   10.332   5.4746   26.161   8.4980   26.872   8.8210 -0.7100887 12.24853 
1 1 1   27   18    2 o   13.984   4.3661   0.0263   2.4532   1.3615   3.3007  -1.6214   3.6667   15.050   6.3627   12.919   5.9808 2.130928 8.732289 
1 1 1   27   18    3 o   33.260   4.7285   15.439   3.1458   6.4527   4.9036   21.724   4.1010   22.087   8.2547   44.434   4.6147 -22.34737 9.457048 
1 1 1   27   18    4 o   21.536   5.6081   6.0399   3.1656   6.2775   4.8052   5.8576   4.2078   21.790   8.1660   21.282   7.6890 0.5080070 11.21627 
1 1 1   27   18    5 o   21.626   5.4058   5.9071   2.8181   7.3933   4.7911   5.1209   3.4846   23.084   8.2181   20.168   7.0253 2.916613 10.81166 
1 1 1   27   18    6 o   32.704   3.9887   12.362   2.5096   9.5085   3.3579   15.973   3.7773   27.820   6.1960   37.587   5.0248 -9.766594 7.977389 
1 1 1   27   18    7 o   15.407   4.2847   0.6227   2.1793  -2.5605   2.8198   5.3446   3.4343   10.429   4.9623   20.384   6.9865 -9.955161 8.569464 
1 1 1   27   18    8 o   25.717   4.5585   8.4915   2.3595   9.5911   3.1711   7.1278   3.5317   28.172   5.8259   23.263   7.0127 4.908792 9.116938 
1 1 1   27   18    9 o   11.901   3.6479  -0.2805   1.7908   1.6951   2.2192  -3.9694   3.0324   13.801   5.4513   10.002   4.8489 3.799531 7.295744 
1 1 1   27   18   10 o   16.625   4.4338   2.9370   1.9970   2.2148   2.6135   3.9504   3.0958   15.106   5.9319   18.145   6.5913 -3.038630 8.867523 
1 1 1   27   18   11 o   15.574   4.7616   0.6391   2.8295   3.7692   4.1939  -1.9761   3.8334   18.368   7.4063   12.780   5.9864 5.587785 9.523131 
1 1 1   27   18   12 o   23.685   6.8796   5.9496   4.7342   1.8441   5.4852   17.940   9.3738   17.500   7.7770   29.869   11.351 -12.36903 13.75926 
1 1 1   27   18   13 o   19.703   5.1057   5.0618   2.6482   5.7172   3.2409   3.7451   4.5938   20.976   6.7845   18.429   7.6316 2.546921 10.21132 
1 1 1   27   18   14 o   18.445   4.5076   3.8148   2.3409   7.0519   3.2390   0.2754   3.3869   23.197   6.6411   13.692   6.0969 9.505795 9.015300 
1 1 1   27   19    0 o   9.7592   4.6247  -0.2691   3.4406  -0.2691   3.4406  -0.2691   3.4406   9.7592   6.5403   9.7592   6.5403 -0.000000 0.000000 
1 1 1   27   19    1 o   25.261   4.6973   9.1472   2.7489   11.605   3.3047   3.6280   4.9523   31.871   5.1844   18.650   7.8346 13.22162 9.394651 
1 1 1   27   19    2 o   15.530   4.3055   2.1752   2.0931   3.7527   2.7424  -0.0263   3.2397   17.736   6.2272   13.325   5.9473 4.411128 8.610931 
1 1 1   27   19    3 o   26.891   5.6981   10.255   3.2964   9.9773   5.1280   10.450   4.3033   26.002   8.5372   27.780   7.5493 -1.778862 11.39628 
1 1 1   27   19    4 f   20.277   5.2153   4.9679   2.8660   7.8996   4.2296   2.4790   3.8971   23.864   7.7534   16.690   6.9774 7.173792 10.43069 
1 1 1   27   19    5 o   31.253   5.9482   12.106   3.8847   6.7372   4.7179   23.409   6.8456   21.970   8.1195   40.536   8.6947 -18.56637 11.89645 
1 1 1   27   19    6 o   19.447   5.0628   4.8490   2.6410   3.0074   4.6894   5.7044   3.1961   17.840   7.5651   21.053   6.7303 -3.213160 10.12559 
1 1 1   27   19    7 o   16.313   4.6127   2.5646   2.3539   0.9028   3.6486   3.7494   3.0807   14.811   6.4813   17.816   6.5651 -3.004379 9.225383 
1 1 1   27   19    8 o   24.974   4.7803   8.0529   2.5503   5.4800   3.5609   10.762   3.6542   20.555   7.1074   29.393   6.3944 -8.837704 9.560554 
1 1 1   27   19    9 o   42.886   3.4274   20.750   2.9225   21.529   3.9885   19.848   4.2946   44.063   4.5259   41.709   5.1483 2.353329 6.854815 
1 1 1   27   19   10 o   14.474   3.9854   0.6723   2.1199   4.3084   2.7161  -4.9943   3.3907   18.733   6.2132   10.215   4.9930 8.518098 7.970808 
1 1 1   27   19   11 o   19.094   5.5966   3.8787   3.4840   6.3804   5.3961   2.0901   4.5625   21.357   8.4799   16.831   7.3061 4.526030 11.19320 
1 1 1   27   19   12 o   21.932   5.4439   6.6161   3.1057   4.0435   4.3820   9.2124   4.4023   18.501   7.5269   25.363   7.8670 -6.861429 10.88782 
1 1 1   27   19   13 o   17.017   4.5184   3.1661   2.1669   1.4797   2.9566   5.1232   3.1851   14.301   6.0327   19.733   6.7283 -5.432755 9.036764 
1 1 1   27   20    0 o   17.766   6.3552   5.6976   3.9282   5.6976   3.9282   5.6976   3.9282   17.766   8.9877   17.766   8.9877 -0.000000 0.000000 
1 1 1   27   20    1 o   14.291   4.4116   0.6765   2.4096  -0.3577   3.4845   1.6244   3.3358   13.417   6.0704   15.164   6.4030 -1.747020 8.823151 
1 1 1   27   20    2 o   14.607   4.3458   1.4349   2.1547   1.7456   3.1686   1.1676   2.9387   15.109   6.3024   14.104   5.9853 1.004888 8.691634 
1 1 1   27   20    3 o   38.577   3.3619   16.784   2.5658   18.945   3.5838   14.512   3.6750   41.507   4.3172   35.647   5.1547 5.859913 6.723758 
1 1 1   27   20    4 o   14.510   4.3314   1.3451   2.1433   1.7092   3.2333   1.0597   2.8625   15.150   6.3458   13.869   5.8971 1.280540 8.662885 
1 1 1   27   20    5 o   25.822   4.9238   8.7148   2.7251   5.8129   3.7984   11.793   3.9119   21.003   7.3330   30.642   6.5728 -9.639597 9.847606 
1 1 1   27   20    6 o   22.943   5.6499   6.6155   2.9183   5.4182   3.4221   9.8073   5.5875   20.506   6.9741   25.380   8.8907 -4.873865 11.29973 
1 1 1   27   20    7 o   21.003   4.9568   5.6550   2.5272   7.4921   3.6014   3.8728   3.5471   23.841   7.0604   18.165   6.9591 5.676254 9.913526 
1 1 1   27   20    8 o   14.522   4.4924   0.7963   2.4192   1.4440   3.8805   0.3845   3.0942   15.583   6.7507   13.462   5.9292 2.120365 8.984805 
1 1 1   27   20    9 f   19.051   4.9160   4.5764   2.4590   3.8859   3.5239   5.2318   3.4330   18.053   6.9304   20.049   6.9742 -1.996595 9.832084 
1 1 1   27   20   10 o   21.117   4.9397   5.9064   2.5271   4.0083   3.5818   7.7878   3.5660   18.134   6.9808   24.099   6.9908 -5.964678 9.879439 
1 1 1   27   21    0 o   53.661   3.8142   31.827   5.6829   31.827   5.6829   31.827   5.6829   53.661   5.3940   53.661   5.3940 -0.000000 0.000000 
1 1 1   27   21    1 o   32.856   4.9131   13.473   3.0223   15.306   5.0900   12.475   3.7561   33.715   7.7123   31.997   6.0889 1.718878 9.826192 
1 1 1   27   21    2 o   11.613   3.7367  -1.3075   1.9988  -3.5420   2.9050   0.7016   2.7546   9.9690   4.8159   13.258   5.7148 -3.288981 7.473454 
1 1 1   27   21    3 f   24.334   4.5399   7.4674   2.2641   8.9392   3.2834   6.1331   3.1262   26.807   6.2362   21.861   6.5995 4.945980 9.079792 
1 1 1   27   21    4 o   17.668   4.9921   3.4207   2.5283   2.9828   4.8219   3.5867   2.9692   17.861   7.6258   17.475   6.4446 0.3857613 9.984275 
1 1 1   27   21    5 o   24.041   5.3607   8.1551   2.9336   9.0659   3.7854   6.7853   4.6421   26.151   7.0688   21.932   8.0611 4.218334 10.72143 
1 1 1   27   21    6 o   39.679   3.6289   18.179   2.8573   17.249   4.2186   18.968   3.8838   38.352   5.4999   41.007   4.7356 -2.655109 7.257705 
1 1 1   27   21    7 o   17.488   5.0155   3.4016   2.7069   3.8238   3.3435   2.5984   4.6117   17.812   6.7759   17.164   7.3965 0.6475010 10.03101 
1 1 1   27   21    8 o   16.636   4.6053   3.0054   2.2974   4.2326   3.1514   1.6135   3.3562   18.319   6.6507   14.952   6.3721 3.367994 9.210653 
1 1 1   27   22    0 o   23.064   5.6438   7.7508   3.3134   7.7508   3.3134   7.7508   3.3134   23.064   7.9816   23.064   7.9816 -0.000000 0.000000 
1 1 1   27   22    1 o   13.196   4.1140  -1.4904   2.2423   3.2469   3.5537  -4.6240   2.8902   17.104   6.8503   9.2874   4.5579 7.816920 8.228049 
1 1 1   27   22    2 o   20.252   4.8063   5.4469   2.5066   2.6296   3.8385   7.5415   3.3097   16.559   6.9237   23.946   6.6680 -7.387630 9.612502 
1 1 1   27   22    3 o   51.023   3.2707   29.325   3.3209   28.562   4.4607   30.273   4.9740   50.544   4.4127   51.502   4.8290 -0.9576950 6.541433 
1 1 1   27   22    4 o   16.031   4.3296   1.9443   2.3177  -2.3767   3.4549   5.4800   3.1252   11.686   5.5283   20.376   6.6647 -8.690401 8.659149 
1 1 1   28    0    0 o   62.275   4.9761   41.884   8.5721   41.884   8.5721   41.884   8.5721   62.275   7.0373   62.275   7.0373 -0.000000 0.000000 
1 1 1   28    0    1 o   47.880   3.9012   25.014   5.1636   25.014   5.1636   25.014   5.1636   47.880   5.5171   47.880   5.5171 -0.000000 0.000000 
1 1 1   28    0    2 o   38.725   7.6476   20.445   7.2399   20.445   7.2399   20.445   7.2399   38.725   10.815   38.725   10.815 -0.000000 0.000000 
1 1 1   28    0    3 f   14.470   6.5626   2.1440   5.8687   2.1440   5.8687   2.1440   5.8687   14.470   9.2810   14.470   9.2810 -0.000000 0.000000 
1 1 1   28    0    4 o   18.726   7.5644   6.3427   6.2060   6.3427   6.2060   6.3427   6.2060   18.726   10.698   18.726   10.698 -0.000000 0.000000 
1 1 1   28    0    5 o   20.312   6.3846   6.6398   3.8528   6.6398   3.8528   6.6398   3.8528   20.312   9.0292   20.312   9.0292 -0.000000 0.000000 
1 1 1   28    0    6 o   8.2311   4.2431  -8.2678   5.0769  -8.2678   5.0769  -8.2678   5.0769   8.2311   6.0007   8.2311   6.0007 -0.000000 0.000000 
1 1 1   28    0    7 o   61.287   3.5695   40.118   6.1061   40.118   6.1061   40.118   6.1061   61.287   5.0480   61.287   5.0480 -0.000000 0.000000 
1 1 1   28    0    8 o   16.945   6.0378   4.8664   3.5374   4.8664   3.5374   4.8664   3.5374   16.945   8.5387   16.945   8.5387 -0.000000 0.000000 
1 1 1   28    0    9 o   44.641   3.6416   21.755   4.4937   21.755   4.4937   21.755   4.4937   44.641   5.1500   44.641   5.1500 -0.000000 0.000000 
1 1 1   28    0   10 o   15.734   6.1241   4.2869   3.8787   4.2869   3.8787   4.2869   3.8787   15.734   8.6607   15.734   8.6607 -0.000000 0.000000 
1 1 1   28    0   11 o   18.423   6.2578   5.7911   3.7372   5.7911   3.7372   5.7911   3.7372   18.423   8.8499   18.423   8.8499 -0.000000 0.000000 
1 1 1   28    0   12 o   10.383   4.9126  -0.2481   3.8482  -0.2481   3.8482  -0.2481   3.8482   10.383   6.9474   10.383   6.9474 -0.000000 0.000000 
1 1 1   28    0   13 o   8.5676   4.4226  -8.8438   5.5704  -8.8438   5.5704  -8.8438   5.5704   8.5676   6.2545   8.5676   6.2545 -0.000000 0.000000 
1 1 1   28    0   14 o   21.262   8.1529   8.9887   6.7891   8.9887   6.7891   8.9887   6.7891   21.262   11.530   21.262   11.530 -0.000000 0.000000 
1 1 1   28    0   15 o   16.346   6.1953   4.7429   3.8832   4.7429   3.8832   4.7429   3.8832   16.346   8.7615   16.346   8.7615 -0.000000 0.000000 
1 1 1   28    0   16 o   20.279   6.7273   7.2468   4.2951   7.2468   4.2951   7.2468   4.2951   20.279   9.5139   20.279   9.5139 -0.000000 0.000000 
1 1 1   28    0   17 o   10.516   4.9538   0.1118   3.8138   0.1118   3.8138   0.1118   3.8138   10.516   7.0057   10.516   7.0057 -0.000000 0.000000 
1 1 1   28    0   18 o   15.733   6.2359   4.5096   4.1231   4.5096   4.1231   4.5096   4.1231   15.733   8.8190   15.733   8.8190 -0.000000 0.000000 
1 1 1   28    0   19 o   8.9225   4.4250  -2.5627   3.9853  -2.5627   3.9853  -2.5627   3.9853   8.9225   6.2580   8.9225   6.2580 -0.000000 0.000000 
1 1 1   28    0   20 o   17.942   6.5380   6.0017   4.2019   6.0017   4.2019   6.0017   4.2019   17.942   9.2461   17.942   9.2461 -0.000000 0.000000 
1 1 1   28    1    0 o   57.581   3.8701   35.757   6.1974   35.757   6.1974   35.757   6.1974   57.581   5.4731   57.581   5.4731 -0.000000 0.000000 
1 1 1   28    1    1 o   17.583   5.1615   2.1773   2.9870   1.4218   4.0492   3.0794   4.4243   16.501   7.0148   18.665   7.5735 -2.163946 10.32302 
1 1 1   28    1    2 o   29.762   6.0443   10.981   3.6213   14.089   6.3078   9.4536   4.4228   32.126   9.2908   27.398   7.7339 4.727962 12.08851 
1 1 1   28    1    3 o   21.027   6.1783   4.1647   4.3027   5.2354   6.1575   3.1430   6.0148   21.988   8.9300   20.066   8.5406 1.921160 12.35667 
1 1 1   28    1    4 o   20.980   5.4565   4.9362   3.4267   7.7674   4.1326  -1.2935   6.1302   24.907   7.6015   17.052   7.8302 7.855091 10.91306 
1 1 1   28    1    5 o   39.355   5.6674   18.349   4.0984   23.501   7.2502   15.929   4.9684   42.384   8.8424   36.326   7.0916 6.058441 11.33486 
1 1 1   28    1    6 o   27.078   5.9482   9.6470   3.4456   9.7765   4.1121   9.3417   6.3131   28.080   7.2676   26.076   9.4185 2.004526 11.89647 
1 1 1   28    1    7 o   19.956   4.1943   2.4781   2.5210   9.9972   3.6680  -4.2531   3.4705   28.914   6.5012   10.997   5.3012 17.91729 8.388612 
1 1 1   28    1    8 o   26.210   5.0476   8.6114   2.7538   7.0958   3.9452   10.052   3.8457   23.710   7.4662   28.710   6.7947 -5.000124 10.09516 
1 1 1   28    1    9 o   21.176   4.4869   5.7295   2.3216   7.8554   2.8628   1.6450   3.9681   25.961   5.6702   16.392   6.9555 9.568701 8.973832 
1 1 1   28    1   10 o   31.048   4.5231   11.909   2.6303   12.938   3.2772   10.046   4.4093   34.321   4.7744   27.775   7.6836 6.545116 9.046121 
1 1 1   28    1   11 f   15.146   4.2596   2.0039   1.9119   2.1899   2.4446   1.7108   3.0681   15.096   5.7789   15.197   6.2594 -0.1013517 8.519156 
1 1 1   28    1   12 o   16.900   4.7415   2.7189   2.4570   3.8255   3.1750   1.0670   3.8794   18.268   6.6713   15.532   6.7395 2.736237 9.483028 
1 1 1   28    1   13 o   14.079   4.6876  -1.6591   2.4113  -2.1388   2.6343   0.8204   5.9892   10.423   4.8972   17.735   7.9945 -7.311566 9.375174 
1 1 1   28    1   14 o   22.953   5.5310   6.6878   2.7365   6.7860   3.0236   6.2433   6.4339   23.624   6.2870   22.281   9.1018 1.343033 11.06206 
1 1 1   28    1   15 o   30.903   4.7021   11.700   2.7783   11.230   3.5918   12.400   4.3837   30.612   6.0828   31.194   7.1721 -0.5821915 9.404214 
1 1 1   28    1   16 o   16.136   4.5562   1.2911   2.3600  -1.3336   3.0163   5.4337   3.7895   11.788   5.4445   20.485   7.3071 -8.697238 9.112464 
1 1 1   28    1   17 o   29.543   4.6805   11.235   2.6800   12.177   3.5165   9.9301   4.1396   31.922   5.7145   27.163   7.4144 4.759342 9.361011 
1 1 1   28    1   18 o   24.903   5.0201   8.3525   2.6401   9.0527   3.3611   7.2243   4.2660   26.931   6.3383   22.874   7.7867 4.057514 10.04024 
1 1 1   28    1   19 o   31.586   4.5946   12.635   2.7268   13.306   3.4025   11.431   4.5588   34.278   4.9630   28.894   7.7337 5.384375 9.189192 
1 1 1   28    1   20 f   16.861   4.9048   2.8707   2.6582   3.1917   3.5249   2.4473   4.0478   17.094   6.8323   16.629   7.0389 0.4645462 9.809520 
1 1 1   28    2    0 o   43.101   3.5212   20.099   4.1951   20.099   4.1951   20.099   4.1951   43.101   4.9798   43.101   4.9798 -0.000000 0.000000 
1 1 1   28    2    1 o   40.714   3.8208   18.352   3.0758   17.950   4.6668   18.660   4.0897   40.000   5.8336   41.428   4.9359 -1.428082 7.641583 
1 1 1   28    2    2 o   34.412   5.0703   14.333   3.3783   15.538   4.8276   13.177   4.7292   36.061   6.9412   32.763   7.3927 3.298653 10.14066 
1 1 1   28    2    3 o   17.751   5.0391   2.7030   2.7119   3.4875   4.1109   2.0985   3.6084   18.842   7.4267   16.661   6.8128 2.181114 10.07815 
1 1 1   28    2    4 o   42.038   4.3334   17.327   3.1368   14.902   3.5351   26.309   6.8025   37.092   4.7653   46.984   7.2392 -9.891975 8.666820 
1 1 1   28    2    5 o   26.273   6.5372   9.2433   4.2238   10.698   6.5882   8.2283   5.5037   27.553   9.6539   24.994   8.8171 2.558455 13.07438 
1 1 1   28    2    6 o   32.083   5.0643   12.616   3.1690   12.417   4.5158   12.808   4.4482   31.744   7.2663   32.423   7.0562 -0.6792507 10.12865 
1 1 1   28    2    7 o   30.049   5.5314   12.160   3.3849   13.670   4.1837   9.2974   5.7595   34.035   6.3818   26.063   9.0364 7.972391 11.06275 
1 1 1   28    2    8 o   21.339   5.3617   5.5554   2.8790   5.4612   4.2042   5.6385   3.9507   21.231   7.6842   21.448   7.4795 -0.2173538 10.72336 
1 1 1   28    2    9 o   30.981   4.3258   10.610   2.4884   8.7813   3.0503   14.248   4.3024   27.428   5.7454   34.534   6.4685 -7.106121 8.651656 
1 1 1   28    2   10 o   19.852   4.7696   4.7554   2.2414   5.0161   2.8249   4.3125   3.6827   20.401   6.2967   19.304   7.1658 1.096788 9.539195 
1 1 1   28    2   11 o   17.683   4.7550   2.6245   2.3497   0.7500   2.9493   5.8814   3.8877   13.842   5.9386   21.524   7.4279 -7.682343 9.510071 
1 1 1   28    2   12 o   20.164   5.1283   4.9871   2.6822   5.9378   3.6044   3.8073   4.0152   21.653   7.1574   18.676   7.3465 2.976950 10.25666 
1 1 1   28    2   13 o   20.156   5.6894   3.2731   2.9114   1.8295   3.2712   8.7738   6.3853   15.625   6.4532   24.688   9.3720 -9.062949 11.37884 
1 1 1   28    2   14 o   33.892   5.4130   12.991   2.8600   12.028   3.1306   17.849   7.0315   33.080   4.7319   34.705   9.7371 -1.625095 10.82595 
1 1 1   28    2   15 o   14.595   4.4963   0.7564   2.3801   0.5693   2.9829   1.0842   3.9488   13.630   5.9118   15.560   6.7762 -1.929981 8.992591 
1 1 1   28    2   16 o   17.037   4.7852   2.2534   2.4646   0.2566   3.1157   5.5914   4.0284   13.410   5.9226   20.664   7.5177 -7.254636 9.570391 
1 1 1   28    2   17 o   25.434   4.8665   8.0930   2.5977   5.5040   3.4035   11.706   4.0205   20.612   6.9551   30.257   6.8088 -9.644274 9.733088 
1 1 1   28    2   18 o   20.729   4.7148   5.6123   2.5806   8.2689   3.2702   1.2273   4.2014   25.657   6.3897   15.802   6.9346 9.854877 9.429579 
1 1 1   28    2   19 o   17.953   4.9705   3.2661   2.6860   1.2186   3.6290   5.7467   3.9944   15.083   6.5311   20.823   7.4947 -5.740281 9.941089 
1 1 1   28    2   20 o   15.276   4.6216   1.4222   2.5412   0.1574   3.4822   2.8633   3.7169   13.747   6.1500   16.806   6.9003 -3.058586 9.243259 
1 1 1   28    3    0 o   63.936   2.7817   42.463   4.9910   42.463   4.9910   42.463   4.9910   63.936   3.9339   63.936   3.9339 -0.000000 0.000000 
1 1 1   28    3    1 o   23.746   5.0625   6.7613   2.5712   7.8600   4.0218   6.0018   3.3439   25.150   7.4638   22.341   6.8416 2.809158 10.12504 
1 1 1   28    3    2 f   43.450   3.7592   20.484   3.2101   22.628   5.1175   19.093   4.1219   45.004   5.6856   41.896   4.9193 3.108482 7.518325 
1 1 1   28    3    3 o   17.763   4.6390   2.8754   2.2857   0.9225   3.0863   5.2476   3.4016   14.503   6.1430   21.023   6.9531 -6.520130 9.278090 
1 1 1   28    3    4 o   24.008   5.4727   7.2120   2.9893   7.9233   4.3394   6.5695   4.1240   24.995   7.8223   23.021   7.6559 1.974081 10.94537 
1 1 1   28    3    5 o   12.532   4.0384  -1.0919   2.1463  -1.3173   2.6815  -0.6900   3.5802   11.340   5.1953   13.724   6.1840 -2.383902 8.076704 
1 1 1   28    3    6 o   36.689   5.5543   17.597   3.9754   20.574   5.1855   13.352   6.1916   42.415   6.1128   30.963   9.2756 11.45267 11.10863 
1 1 1   28    3    7 o   21.123   5.5075   5.1271   3.2846   7.6662   4.4004   1.9324   4.9359   24.407   7.9067   17.838   7.6689 6.568634 11.01495 
1 1 1   28    3    8 o   23.709   5.1045   7.1471   2.8399   4.0103   4.2393   9.7009   3.8251   19.325   7.5623   28.093   6.8583 -8.767767 10.20905 
1 1 1   28    3    9 o   11.231   3.6723  -1.2454   1.8450  -0.5048   2.1848  -3.0863   3.4447   10.885   4.8706   11.577   5.4973 -0.6916370 7.344628 
1 1 1   28    3   10 o   16.498   4.5771   2.6153   2.0900   2.7443   2.4816   2.3005   3.8765   16.115   5.8967   16.882   7.0019 -0.7673130 9.154120 
1 1 1   28    3   11 o   17.961   4.5438   2.8643   2.0435   1.2135   2.4859   6.3046   3.5886   13.653   5.6307   22.269   7.1329 -8.616389 9.087506 
1 1 1   28    3   12 o   28.912   5.1030   10.332   2.9773   7.4411   3.9075   14.332   4.5970   23.932   7.4094   33.893   7.0186 -9.961048 10.20590 
1 1 1   28    3   13 o   27.044   5.0945   11.081   3.4793   14.350   3.9775   0.4263   7.1798   35.498   5.6025   18.590   8.5105 16.90718 10.18902 
1 1 1   28    3   14 o   23.737   5.9579   5.8685   2.9079   4.4591   3.2154   12.196   6.8132   19.331   6.7471   28.144   9.8215 -8.812536 11.91580 
1 1 1   28    3   15 f   17.862   4.8372   3.5416   2.3466   3.6764   2.8486   3.2572   4.1393   17.777   6.3360   17.947   7.3108 -0.1701813 9.674313 
1 1 1   28    3   16 o   15.125   4.5434   0.8655   2.2759  -0.4957   2.7613   3.7489   4.0190   12.003   5.4185   18.246   7.2944 -6.243421 9.086771 
1 1 1   28    3   17 o   19.074   5.0111   4.4049   2.4119   4.3317   2.8533   4.5881   4.5144   18.751   6.3682   19.396   7.7389 -0.6452026 10.02223 
1 1 1   28    3   18 o   13.740   4.3307   0.1762   2.3769   0.5423   3.0389  -0.4006   3.8146   13.570   5.9267   13.910   6.3163 -0.3401041 8.661493 
1 1 1   28    3   19 o   19.415   4.9952   3.9991   2.5335   1.8719   3.1756   7.7234   4.2019   15.246   6.3313   23.583   7.7280 -8.336360 9.990322 
1 1 1   28    3   20 f   14.554   4.2918   1.6453   2.0920   2.4218   2.5596   0.0831   3.6306   15.235   5.8936   13.873   6.2406 1.362091 8.583684 
1 1 1   28    4    0 o   44.539   4.2765   21.617   5.3080   21.617   5.3080   21.617   5.3080   44.539   6.0478   44.539   6.0478 -0.000000 0.000000 
1 1 1   28    4    1 o   17.720   4.9203   2.7650   2.6726   0.5564   4.0623   4.4504   3.5488   15.656   6.8450   19.784   7.0699 -4.128816 9.840539 
1 1 1   28    4    2 o   35.088   4.7307   15.144   2.9734   12.646   5.2280   16.339   3.6151   31.270   8.2421   38.906   4.6459 -7.635969 9.461349 
1 1 1   28    4    3 o   19.814   5.0016   4.2606   2.4698   5.8107   3.9443   3.2608   3.1676   21.890   7.4873   17.737   6.6335 4.152414 10.00318 
1 1 1   28    4    4 o   41.385   3.7848   19.108   2.9602   18.416   4.9913   19.483   3.6765   40.094   6.2246   42.677   4.3074 -2.582928 7.569599 
1 1 1   28    4    5 o   15.667   4.2690   1.8498   2.1277   3.9306   2.7073  -1.5117   3.4410   18.558   6.2031   12.776   5.8667 5.781913 8.537941 
1 1 1   28    4    6 o   47.377   3.3019   24.166   3.1027   22.903   4.0927   25.872   4.7576   46.114   4.4376   48.640   4.8906 -2.526402 6.603828 
1 1 1   28    4    7 o   14.518   4.4376   0.0337   2.5083  -2.5938   3.6415   2.4057   3.4599   12.324   5.7839   16.712   6.7318 -4.387497 8.875265 
1 1 1   28    4    8 o   27.247   5.1505   9.3916   2.8625   9.0558   4.1156   9.7063   3.9841   26.640   7.4414   27.854   7.1230 -1.214741 10.30110 
1 1 1   28    4    9 o   21.906   5.3165   5.7726   2.9400   8.5806   4.2937   3.2940   4.0340   25.604   7.7352   18.207   7.2959 7.396130 10.63309 
1 1 1   28    4   10 o   20.017   4.7774   5.0134   2.4242   6.4304   2.9794   2.2379   4.1697   22.955   6.3011   17.079   7.1826 5.875362 9.554748 
1 1 1   28    4   11 o   16.402   4.6086   1.5981   2.4060  -0.8958   3.1612   5.0314   3.7091   12.571   5.7194   20.232   7.2280 -7.661209 9.217116 
1 1 1   28    4   12 o   13.296   4.2437  -0.4916   2.3592   0.0951   2.9654  -1.5032   3.8938   13.165   5.8009   13.426   6.1955 -0.2610922 8.487373 
1 1 1   28    4   13 o   16.545   4.9237   1.9369   2.8017   3.5310   3.1153  -4.8063   6.4072   17.853   6.5979   15.237   7.3103 2.616128 9.847501 
1 1 1   28    4   14 o   17.745   4.8348   3.2680   2.6876   5.1592   3.0862  -2.6673   5.4674   20.495   6.6198   14.995   7.0483 5.499734 9.669568 
1 1 1   28    4   15 o   17.210   4.8759   2.4960   2.4814   1.1001   3.0769   5.0928   4.1967   14.304   6.0990   20.116   7.6093 -5.812039 9.751862 
1 1 1   28    4   16 o   17.615   4.9208   3.4478   2.4739   3.8585   2.8939   2.3326   4.7685   17.935   6.3867   17.295   7.4878 0.6398220 9.841614 
1 1 1   28    4   17 o   22.441   5.3843   6.7098   2.8192   6.0755   3.5691   7.7621   4.5971   21.483   7.1223   23.399   8.0770 -1.916824 10.76869 
1 1 1   28    4   18 o   13.717   4.3035   0.2771   2.3257   0.6029   2.9958  -0.2170   3.6895   13.563   5.9043   13.871   6.2625 -0.3080721 8.606978 
1 1 1   28    4   19 o   16.185   4.3306   2.8071   2.1227   4.3011   2.4865  -1.2086   4.0764   18.729   5.9311   13.642   6.3118 5.087668 8.661234 
1 1 1   28    4   20 o   15.771   4.4702   1.9687   2.1992   0.1932   2.8650   4.5160   3.4315   12.756   5.6507   18.786   6.9281 -6.029361 8.940362 
1 1 1   28    5    0 o   9.7019   4.6948  -1.3562   3.8624  -1.3562   3.8624  -1.3562   3.8624   9.7019   6.6394   9.7019   6.6394 -0.000000 0.000000 
1 1 1   28    5    1 o   41.961   3.7386   19.811   3.0457   17.181   4.6686   21.760   4.0186   38.920   5.9978   45.003   4.4648 -6.083736 7.477176 
1 1 1   28    5    2 o   54.475   2.9498   31.482   3.2070   29.414   4.3709   33.893   4.7201   52.556   4.1583   56.394   4.1849 -3.837391 5.899578 
1 1 1   28    5    3 o   15.801   4.6590   1.5620   2.4611   0.8212   3.6852   2.1584   3.3066   15.300   6.6027   16.302   6.5750 -1.001584 9.318092 
1 1 1   28    5    4 o   19.171   4.4905   3.4947   2.2272   0.6328   2.9528   7.2714   3.3921   13.887   5.9495   24.456   6.7277 -10.56956 8.980991 
1 1 1   28    5    5 o   15.770   4.1765   1.1147   2.1141   5.0726   3.0619  -2.4908   2.9224   20.626   6.5869   10.914   5.1366 9.711806 8.352965 
1 1 1   28    5    6 o   48.058   3.0407   24.837   2.9151   22.939   4.1245   26.732   4.1206   46.083   4.4750   50.033   4.1179 -3.949421 6.081358 
1 1 1   28    5    7 o   35.019   3.8179   13.540   2.6329   12.647   3.3979   14.881   4.1650   33.851   5.0190   36.188   5.7547 -2.336731 7.635894 
1 1 1   28    5    8 o   14.907   4.5880  -0.6118   2.6471   3.3799   4.1457  -3.3596   3.4396   18.421   7.3901   11.393   5.4393 7.028850 9.176090 
1 1 1   28    5    9 o   22.898   5.7099   6.6155   3.0823   6.0920   3.6994   7.8041   5.5740   21.959   7.2511   23.836   8.8222 -1.877195 11.41972 
1 1 1   28    5   10 o   13.237   4.3408  -1.7300   2.7470  -1.6952   3.8690  -1.7653   3.9009   13.235   6.1333   13.240   6.1444 -0.4760742E-02 8.681636 
1 1 1   28    5   11 f   15.746   4.5360   1.9789   2.2945   2.9160   3.0805   0.8112   3.4387   16.823   6.4743   14.669   6.3548 2.154280 9.071933 
1 1 1   28    5   12 o   20.243   4.9524   3.0172   2.8469  -1.4829   3.6500   10.007   4.5490   13.035   6.0087   27.451   7.8741 -14.41586 9.904842 
1 1 1   28    5   13 o   20.973   4.9257   5.9859   2.7374   7.6690   2.9914  -2.6786   6.7873   25.335   5.9905   16.610   7.8207 8.725098 9.851366 
1 1 1   28    5   14 o   18.121   5.5092   0.4983   2.7939  -1.1764   3.0687   8.6120   6.7544   12.118   5.5543   24.123   9.5160 -12.00554 11.01835 
1 1 1   28    5   15 o   13.878   4.3516   0.1612   2.2484  -0.4447   2.7322   1.4326   3.9577   12.013   5.4082   15.744   6.8189 -3.730828 8.703228 
1 1 1   28    5   16 o   14.462   4.5285   0.5425   2.5755   1.1305   3.2529  -0.4455   4.2165   14.494   6.2282   14.429   6.5757 0.6440544E-01 9.057071 
1 1 1   28    5   17 o   14.408   4.4791   0.7869   2.3541   1.0489   2.8065   0.1649   4.3242   13.767   5.8459   15.049   6.7879 -1.282047 8.958186 
1 1 1   28    5   18 o   13.208   4.1908  -0.0860   2.2571   0.9354   2.6574  -2.7316   4.2767   13.390   5.6873   13.025   6.1566 0.3655682 8.381507 
1 1 1   28    5   19 o   21.144   5.1192   5.9021   2.5259   5.7759   3.0864   6.1580   4.3957   21.141   6.5931   21.147   7.8330 -0.5970001E-02 10.23838 
1 1 1   28    5   20 o   15.302   4.5329   1.9966   2.3315   2.2390   3.1144   1.6875   3.5165   15.419   6.3212   15.185   6.4986 0.2344389 9.065830 
1 1 1   28    6    0 f   18.015   6.5227   5.6106   4.1670   5.6106   4.1670   5.6106   4.1670   18.015   9.2245   18.015   9.2245 -0.000000 0.000000 
1 1 1   28    6    1 o   41.325   3.7308   18.310   3.0102   21.713   4.9460   16.309   3.7938   44.010   5.6191   38.639   4.9093 5.370911 7.461603 
1 1 1   28    6    2 o   16.790   4.3772   2.5259   2.2319  -1.3139   3.6280   4.8640   2.8310   13.280   6.0670   20.300   6.3112 -7.019545 8.754441 
1 1 1   28    6    3 o   45.604   3.0468   22.456   2.7536   24.991   3.8266   19.734   3.9654   48.544   3.9414   42.665   4.6472 5.878967 6.093507 
1 1 1   28    6    4 o   36.047   3.7298   14.601   2.5785   17.496   3.6750   11.794   3.6188   40.202   4.5707   31.892   5.8953 8.310337 7.459613 
1 1 1   28    6    5 o   12.321   3.9259  -0.8259   2.0357  -1.5796   2.7332   0.1132   3.0508   11.185   5.1726   13.456   5.9072 -2.271034 7.851802 
1 1 1   28    6    6 o   21.944   5.0069   5.9258   2.5068   5.2667   3.4640   6.6505   3.6321   20.826   7.0167   23.062   7.1443 -2.235901 10.01373 
1 1 1   28    6    7 o   39.416   3.4616   17.235   2.7001   19.376   3.7613   14.958   3.8783   42.278   4.4482   36.553   5.3051 5.725479 6.923198 
1 1 1   28    6    8 o   15.005   4.8908  -0.6940   2.8029  -0.8782   3.1529   0.0002   6.1211   12.612   5.7311   17.397   7.9268 -4.785296 9.781632 
1 1 1   28    6    9 o   23.592   5.8777   7.4661   3.6888   10.355   4.9967   4.0060   5.4687   27.405   8.3574   19.779   8.2669 7.625731 11.75533 
1 1 1   28    6   10 o   14.805   4.7464  -0.3658   2.9997   0.6154   3.7446  -2.1233   5.0117   14.922   6.5477   14.687   6.8732 0.2349548 9.492832 
1 1 1   28    6   11 o   56.641   4.9820   42.773   4.2955   30.080   8.2736   47.457   5.0260   46.489   9.2263   66.793   3.7624 -20.30332 9.963936 
1 1 1   28    6   12 o   22.476   5.1046   6.5006   2.7194   4.3902   4.1618   8.0730   3.5924   19.570   7.5266   25.382   6.8976 -5.812887 10.20915 
1 1 1   28    6   13 o   17.799   5.0866   3.0382   2.6200   2.9646   3.0929   3.2252   4.9303   16.914   6.4929   18.685   7.8318 -1.771523 10.17324 
1 1 1   28    6   14 o   18.983   5.6291   2.7513   2.8151   1.7945   3.0907   7.4095   6.8197   15.184   6.2721   22.782   9.3493 -7.598110 11.25824 
1 1 1   28    6   15 f   11.770   3.9430  -2.2906   2.3639  -1.8433   2.9196  -3.1421   4.0278   11.160   5.2268   12.380   5.9050 -1.220631 7.885947 
1 1 1   28    6   16 o   17.247   5.0287   2.6587   3.0221   4.7860   3.7465  -1.3038   5.1132   19.484   7.2285   15.011   6.9927 4.472766 10.05730 
1 1 1   28    6   17 o   19.840   5.2432   4.9811   2.6920   5.2394   3.1467   4.2758   5.1987   20.302   6.6876   19.378   8.0772 0.9238014 10.48644 
1 1 1   28    6   18 o   30.177   5.2454   12.195   2.9872   12.343   3.5019   11.799   5.7239   32.683   5.3575   27.672   9.0196 5.010689 10.49073 
1 1 1   28    6   19 o   15.732   4.5865   2.0538   2.5226   3.7698   2.9781  -2.3042   4.7460   17.655   6.4598   13.809   6.5126 3.846833 9.172967 
1 1 1   28    7    0 o   62.177   3.5863   41.341   6.2254   41.341   6.2254   41.341   6.2254   62.177   5.0718   62.177   5.0718 -0.000000 0.000000 
1 1 1   28    7    1 o   17.548   4.4963   2.2970   2.2008   6.1898   3.5001  -0.2483   2.8303   22.432   7.0262   12.664   5.6123 9.767653 8.992529 
1 1 1   28    7    2 o   14.001   4.2698   0.5473   2.1887  -0.5399   3.4359   1.2897   2.8393   13.533   6.0802   14.469   5.9962 -0.9361382 8.539533 
1 1 1   28    7    3 o   22.519   4.8600   6.2278   2.3888   6.1545   3.3820   6.3008   3.3747   22.387   6.8856   22.650   6.8605 -0.2632008 9.719958 
1 1 1   28    7    4 f   15.727   4.3289   1.9113   2.1068   3.8244   2.8990  -0.2299   3.0671   18.335   6.4059   13.118   5.8244 5.216423 8.657861 
1 1 1   28    7    5 o   29.318   4.1419   9.8864   2.3787   6.7605   3.2204   13.639   3.5286   23.507   6.5878   35.129   5.0223 -11.62220 8.283862 
1 1 1   28    7    6 o   23.870   4.6784   6.8919   2.4209   4.3800   3.3201   9.7436   3.5376   19.314   6.8446   28.426   6.3798 -9.111843 9.356815 
1 1 1   28    7    7 o   29.568   4.1555   10.322   2.3936   11.395   3.2486   9.0479   3.5401   31.989   5.0777   27.147   6.5796 4.842318 8.311076 
1 1 1   28    7    8 o   16.004   4.5740   1.2605   2.4325  -1.3904   3.2533   4.6214   3.6632   12.349   5.6848   19.659   7.1672 -7.309754 9.147971 
1 1 1   28    7    9 o   26.507   5.3046   10.036   3.4233   13.802   4.3017   3.5316   5.6531   33.588   6.6400   19.426   8.2744 14.16169 10.60915 
1 1 1   28    7   10 o   20.446   5.8879   4.6615   3.3965   3.8882   7.6771   4.8496   3.7874   20.879   9.2492   20.013   7.2885 0.8660526 11.77583 
1 1 1   28    7   11 o   18.028   5.2672   2.8513   3.0302   3.7013   4.8150   2.2939   3.8991   19.160   7.8581   16.897   7.0161 2.262627 10.53448 
1 1 1   28    7   12 o   13.297   4.3308  -1.5392   2.6592  -2.4467   3.5862  -0.4307   3.9635   12.221   5.7361   14.373   6.4899 -2.151673 8.661524 
1 1 1   28    7   13 o   18.986   5.2499   3.4613   3.0111   0.8789   4.0070   6.8112   4.5638   15.449   6.7761   22.523   8.0205 -7.073371 10.49970 
1 1 1   28    7   14 o   23.708   5.0769   4.7185   2.6046   1.4820   2.9902   14.894   5.3020   14.591   6.1066   32.825   8.1122 -18.23436 10.15377 
1 1 1   28    7   15 o   23.629   5.4061   7.6468   2.9651   9.2969   4.2480   6.0791   4.1407   26.004   7.6581   21.253   7.6325 4.751146 10.81211 
1 1 1   28    7   16 o   15.907   4.9060   1.2626   3.0260   2.8746   3.7929  -1.5600   5.0190   17.063   6.9822   14.752   6.8937 2.310370 9.812001 
1 1 1   28    7   17 f   22.779   5.4868   6.5759   2.7533   5.7070   3.2250   8.9113   5.2875   21.073   6.7631   24.484   8.6417 -3.410612 10.97351 
1 1 1   28    7   18 o   18.891   5.0273   4.2591   2.4552   3.8615   2.9633   5.1298   4.3850   17.892   6.4537   19.890   7.7100 -1.998432 10.05457 
1 1 1   28    7   19 o   21.704   5.3421   6.7165   2.9468   8.0604   3.8700   4.8622   4.5459   24.070   7.3580   19.338   7.7466 4.731766 10.68414 
1 1 1   28    8    0 o   13.519   5.6935   2.7616   3.7432   2.7616   3.7432   2.7616   3.7432   13.519   8.0518   13.519   8.0518 -0.000000 0.000000 
1 1 1   28    8    1 o   29.222   4.5681   10.070   2.5633   11.566   4.0483   9.0691   3.3119   30.819   6.7527   27.626   6.1538 3.192446 9.136105 
1 1 1   28    8    2 o   20.575   4.3973   4.9504   2.1288   7.3838   2.9857   2.4343   3.0360   24.915   6.0449   16.236   6.3878 8.678104 8.794588 
1 1 1   28    8    3 o   19.630   4.3894   4.4872   2.0910   6.5686   2.8660   2.1180   3.0576   23.449   6.0666   15.812   6.3453 7.636892 8.778735 
1 1 1   28    8    4 f   32.779   3.9556   12.422   2.4962   10.421   3.5960   14.284   3.4679   29.500   6.2819   36.058   4.8088 -6.557798 7.911205 
1 1 1   28    8    5 o   17.454   4.7779   3.1332   2.3750   3.2057   3.4907   3.0706   3.2407   17.649   6.8712   17.259   6.6409 0.3899899 9.555860 
1 1 1   28    8    6 o   18.840   4.3159   3.9108   2.1474   0.5472   3.1687   6.7675   2.9202   14.005   6.0842   23.675   6.1230 -9.670162 8.631828 
1 1 1   28    8    7 o   42.107   4.1582   21.276   3.2028   23.776   4.1200   17.458   5.0917   46.738   4.4075   37.476   7.0523 9.262470 8.316301 
1 1 1   28    8    8 f   41.874   4.3292   20.404   3.6024   21.925   5.4708   19.241   4.7867   42.995   6.3622   40.753   5.8728 2.242256 8.658352 
1 1 1   28    8    9 o   48.175   3.7846   26.203   3.6371   26.512   5.3419   25.936   4.9660   48.246   5.5362   48.103   5.1617 0.1423416 7.569212 
1 1 1   28    8   10 o   22.049   5.9577   5.6471   3.0768   7.3069   7.4392   5.3046   3.3793   23.348   9.6926   20.750   6.9304 2.597837 11.91536 
1 1 1   28    8   11 o   24.733   4.9866   6.7763   2.8037   2.8817   3.5685   13.058   4.5320   17.266   6.8833   32.199   7.2171 -14.93248 9.973291 
1 1 1   28    8   12 o   19.707   5.0619   4.3906   2.4488   3.6031   2.9709   6.0594   4.3248   17.785   6.4574   21.628   7.7971 -3.843277 10.12388 
1 1 1   28    8   13 o   27.498   6.1208   10.907   3.6468   10.518   4.4438   11.710   6.3816   27.844   7.7176   27.151   9.5025 0.6933136 12.24168 
1 1 1   28    8   14 o   20.332   6.1153   4.7676   4.5266   1.4939   6.8267   7.3364   6.0472   18.264   8.3351   22.399   8.9506 -4.135006 12.23059 
1 1 1   28    8   15 o   18.789   5.6552   2.5081   3.3443   7.7186   6.4958   0.6288   3.9011   22.694   9.1898   14.883   6.5933 7.810936 11.31036 
1 1 1   28    8   16 o   20.039   5.0862   4.9193   2.8035   2.0036   4.0669   7.5594   3.8700   16.384   6.9995   23.695   7.3814 -7.310806 10.17247 
1 1 1   28    8   17 o   54.291   3.0691   31.615   3.2846   25.806   4.2845   39.897   5.1154   48.290   4.4363   60.293   4.2421 -12.00294 6.138106 
1 1 1   28    8   18 o   21.117   5.2084   5.1074   2.6798   2.7836   3.2864   9.7181   4.6292   16.389   6.5777   25.845   8.0774 -9.455931 10.41687 
1 1 1   28    9    0 o   14.287   5.9289   3.2937   3.9624   3.2937   3.9624   3.2937   3.9624   14.287   8.3848   14.287   8.3848 -0.000000 0.000000 
1 1 1   28    9    1 o   38.513   4.1919   16.071   3.0424   20.361   5.4887   14.168   3.6554   41.357   6.6357   35.669   5.1240 5.687962 8.383785 
1 1 1   28    9    2 o   14.225   4.2211   0.7209   2.1199   2.5697   3.0272  -1.0581   2.9695   16.352   6.3921   12.098   5.5147 4.253758 8.442188 
1 1 1   28    9    3 o   15.475   4.4109   1.5330   2.2383   3.6698   3.1437  -0.6643   3.1878   18.085   6.6350   12.864   5.8139 5.220295 8.821817 
1 1 1   28    9    4 o   23.076   5.1898   6.5223   2.6762   8.7880   4.2483   5.0316   3.4459   25.870   7.6698   20.283   6.9937 5.587074 10.37967 
1 1 1   28    9    5 o   33.453   3.9364   12.935   2.5367   15.183   3.5970   10.710   3.5779   37.035   4.8562   29.870   6.1967 7.165440 7.872819 
1 1 1   28    9    6 f   40.023   4.3614   18.590   3.3329   14.135   4.4552   24.251   5.0224   33.831   6.8237   46.215   5.4338 -12.38374 8.722878 
1 1 1   28    9    7 o   32.717   4.4719   12.080   2.8153   9.2157   3.5439   16.979   4.6349   27.335   6.5568   38.099   6.0827 -10.76404 8.943724 
1 1 1   28    9    8 o   27.650   5.0185   9.5716   2.7608   10.594   4.2817   8.8443   3.6120   28.662   7.4150   26.639   6.7646 2.023449 10.03704 
1 1 1   28    9    9 o   18.422   5.2221   3.4583   2.9084   3.1365   4.5557   3.6797   3.7787   18.394   7.6074   18.450   7.1560 -0.5588913E-01 10.44423 
1 1 1   28    9   10 o   31.862   4.7483   12.332   2.8951   11.767   3.7769   13.137   4.5082   31.371   6.2412   32.353   7.1577 -0.9824486 9.496585 
1 1 1   28    9   11 o   28.971   5.4855   10.615   3.1052   13.146   5.3800   9.3502   3.8026   30.781   8.4751   27.162   6.9666 3.618690 10.97092 
1 1 1   28    9   12 o   14.722   4.2953  -0.0908   2.4469   4.2944   3.3587  -5.0508   3.5721   18.854   6.8639   10.590   5.1658 8.263906 8.590609 
1 1 1   28    9   13 o   36.022   4.5844   12.490   2.9127   8.1392   3.3296   26.671   6.0115   25.319   6.5335   46.725   6.4328 -21.40588 9.168804 
1 1 1   28    9   14 o   16.673   5.0810   2.0339   3.1072   3.4154   3.6402  -1.6746   5.9643   17.597   6.9719   15.749   7.3931 1.847628 10.16196 
1 1 1   28    9   15 o   27.358   5.7334   12.226   4.1007   3.0637   7.7125   15.838   4.8419   19.702   8.9556   35.014   7.1614 -15.31257 11.46682 
1 1 1   28    9   16 o   24.697   5.3185   7.9749   3.0937   4.2332   4.1800   12.507   4.6005   18.889   7.4750   30.504   7.5676 -11.61441 10.63690 
1 1 1   28    9   17 o   30.139   5.4324   12.444   3.2872   11.578   4.5366   13.401   4.7699   28.962   7.6980   31.315   7.6671 -2.353146 10.86476 
1 1 1   28    9   18 o   14.879   4.8499  -0.4059   3.3581  -1.4648   5.0928   0.4087   4.4667   14.624   6.8590   15.134   6.8586 -0.5095415 9.699762 
1 1 1   28   10    0 o   10.021   4.8697  -1.4666   4.2510  -1.4666   4.2510  -1.4666   4.2510   10.021   6.8868   10.021   6.8868 -0.000000 0.000000 
1 1 1   28   10    1 o   30.234   4.9547   12.369   3.0495   7.7527   4.9995   15.104   3.8482   23.826   8.4037   36.642   5.2511 -12.81559 9.909413 
1 1 1   28   10    2 o   34.998   3.9568   14.172   2.6806   15.143   3.6739   13.066   3.9201   36.888   4.9797   33.107   6.1505 3.781113 7.913666 
1 1 1   28   10    3 o   48.181   3.1877   25.396   3.0196   31.219   4.3623   20.039   4.1840   53.891   4.0473   42.470   4.9259 11.42158 6.375368 
1 1 1   28   10    4 o   38.224   3.5856   16.315   2.7390   15.509   3.8026   17.185   3.9488   37.214   5.1091   39.235   5.0322 -2.021404 7.171170 
1 1 1   28   10    5 o   17.298   4.8934   2.9246   2.5310   3.1234   3.2015   2.5932   4.1333   17.218   6.6070   17.378   7.2201 -0.1596317 9.786834 
1 1 1   28   10    6 o   21.063   5.0817   5.5794   2.5513   5.9005   3.2143   5.0328   4.1944   21.779   6.7156   20.348   7.6286 1.431200 10.16343 
1 1 1   28   10    7 f   20.289   4.1253   4.4993   2.5496  -4.7491   4.3186   9.4476   3.1589   12.221   5.8970   28.356   5.7705 -16.13434 8.250621 
1 1 1   28   10    8 o   47.851   3.5489   25.249   3.3266   32.296   4.9101   19.270   4.5227   54.446   4.5092   41.255   5.4814 13.19084 7.097743 
1 1 1   28   10    9 o   14.588   4.1192   0.1995   2.1954  -4.2205   3.1875   4.1888   3.0282   10.320   4.9956   18.857   6.5510 -8.537044 8.238389 
1 1 1   28   10   10 o   31.777   5.1763   12.685   3.2480   9.4581   4.3083   16.934   4.9438   26.672   7.6669   36.882   6.9566 -10.21005 10.35252 
1 1 1   28   10   11 o   18.849   4.8796   4.1633   2.7550  -0.6580   4.7970   6.5362   3.3654   15.156   6.9457   22.542   6.8557 -7.386203 9.759266 
1 1 1   28   10   12 o   17.111   4.7901   2.9971   2.5353   1.1076   3.8643   4.4251   3.3593   15.286   6.6798   18.935   6.8674 -3.648993 9.580202 
1 1 1   28   10   13 f   19.677   5.2956   4.8278   2.7849   4.7549   3.3720   4.9841   4.9395   19.416   6.8962   19.938   8.0383 -0.5218315 10.59113 
1 1 1   28   10   14 o   38.967   4.1889   17.941   3.2500   19.006   4.8739   17.089   4.3611   39.791   6.1243   38.143   5.7168 1.648087 8.377839 
1 1 1   28   10   15 o   39.647   3.6812   17.518   2.8804   14.644   3.7475   21.666   4.5026   35.742   5.2424   43.551   5.1693 -7.809593 7.362411 
1 1 1   28   10   16 f   15.023   4.3987   1.8021   2.2074   2.9621   2.5138  -2.1057   4.6138   16.216   5.9347   13.830   6.4940 2.385874 8.797356 
1 1 1   28   10   17 o   18.274   5.3426   3.4158   2.5462   3.1022   2.7700   5.1244   6.4661   16.470   6.1945   20.078   8.7063 -3.607697 10.68514 
1 1 1   28   11    0 o   16.240   6.8938   4.5882   5.5597   4.5882   5.5597   4.5882   5.5597   16.240   9.7493   16.240   9.7493 -0.000000 0.000000 
1 1 1   28   11    1 f   56.008   4.0626   36.094   4.5425   36.392   6.6265   35.829   6.2391   56.004   5.9161   56.011   5.5695 -0.7392883E-02 8.125223 
1 1 1   28   11    2 o   17.477   4.6202   3.0439   2.3300   5.1496   3.2276   0.7520   3.3672   20.451   6.7730   14.503   6.2859 5.947645 9.240399 
1 1 1   28   11    3 o   36.141   3.8004   14.761   2.7457   15.274   3.9576   14.285   3.8125   36.737   5.3865   35.546   5.3627 1.190552 7.600847 
1 1 1   28   11    4 f   31.567   4.5810   11.742   2.7551   10.097   3.5348   14.287   4.3976   28.913   6.2884   34.220   6.6632 -5.306770 9.161975 
1 1 1   28   11    5 o   25.556   5.4482   8.3212   2.9750   6.9618   3.8317   10.384   4.7206   23.279   7.3618   27.834   8.0334 -4.554520 10.89644 
1 1 1   28   11    6 o   20.177   4.5923   4.7549   2.3770   1.4052   3.5152   7.5770   3.2265   15.462   6.5529   24.892   6.4354 -9.429677 9.184553 
1 1 1   28   11    7 o   45.225   3.5265   22.110   3.1453   26.628   4.9763   19.104   4.0589   48.879   5.0905   41.572   4.8818 7.306259 7.053015 
1 1 1   28   11    8 f   34.064   3.9667   13.264   2.5939   10.218   3.5145   16.909   3.8444   29.114   6.2182   39.015   4.9268 -9.901230 7.933470 
1 1 1   28   11    9 f   34.672   3.7836   13.666   2.6099   13.482   3.5138   13.893   3.8981   34.624   5.0742   34.719   5.6137 -0.9505844E-01 7.567104 
1 1 1   28   11   10 o   25.428   5.2358   8.4814   2.7947   7.5013   3.6501   9.8701   4.3448   23.914   7.1133   26.943   7.6847 -3.028822 10.47155 
1 1 1   28   11   11 o   13.275   4.2826  -0.7939   2.5567  -2.4537   4.0592   0.2976   3.2917   12.837   6.0451   13.713   6.0679 -0.8760090 8.565150 
1 1 1   28   11   12 o   17.349   5.2041   2.6865   3.0371   2.6597   3.7597   2.7369   5.1525   16.772   6.9221   17.927   7.7727 -1.155169 10.40816 
1 1 1   28   11   13 o   19.711   5.4501   4.8633   3.1164   4.6346   4.3934   5.0949   4.4212   19.437   7.6723   19.984   7.7427 -0.5475101 10.90022 
1 1 1   28   11   14 o   19.428   5.3672   4.4449   2.9667   5.9693   4.7302   3.4565   3.8090   21.072   8.0468   17.784   7.1046 3.288315 10.73437 
1 1 1   28   11   15 o   45.567   3.5424   23.648   3.2152   24.087   4.3939   23.141   4.7174   46.307   4.7443   44.827   5.2618 1.480583 7.084838 
1 1 1   28   11   16 o   19.971   4.9018   5.2942   2.4310   6.0054   3.1208   4.1967   3.8766   21.448   6.6179   18.494   7.2327 2.954651 9.803516 
1 1 1   28   12    0 o   10.516   5.0539  -0.9398   4.3524  -0.9398   4.3524  -0.9398   4.3524   10.516   7.1473   10.516   7.1473 -0.000000 0.000000 
1 1 1   28   12    1 o   18.278   4.6073   3.4032   2.6374  -3.3345   4.6925   6.5144   3.1887   13.592   6.4362   22.963   6.5944 -9.370430 9.214687 
1 1 1   28   12    2 o   20.172   5.2671   5.1020   2.9745   6.5679   3.2610  -2.1585   7.2574   23.014   6.6882   17.330   8.1387 5.684027 10.53422 
1 1 1   28   12    3 o   53.216   3.5058   30.904   3.6962   27.974   4.8386   35.009   5.7274   50.397   4.8005   56.036   5.1105 -5.639660 7.011570 
1 1 1   28   12    4 o   30.849   5.4119   12.428   3.3643   14.677   4.7201   10.106   4.7965   34.321   7.1154   27.376   8.1565 6.945415 10.82388 
1 1 1   28   12    5 o   25.026   5.1256   8.0459   2.7205   7.4753   3.9338   8.5691   3.7665   24.038   7.4327   26.014   7.0599 -1.976431 10.25124 
1 1 1   28   12    6 o   35.831   4.3202   15.005   2.9852   18.772   4.4259   11.862   4.0434   40.659   5.4427   31.003   6.7107 9.656403 8.640358 
1 1 1   28   12    7 o   16.550   4.4940   2.5922   2.1372   1.2692   2.8806   4.2120   3.1874   14.295   5.9888   18.806   6.7022 -4.511086 8.988069 
1 1 1   28   12    8 f   39.959   3.6282   18.116   2.8744   20.783   4.0980   15.533   4.0328   43.202   4.7428   36.717   5.4918 6.485294 7.256332 
1 1 1   28   12    9 o   26.649   4.6455   9.2793   2.5492   11.769   3.4711   6.3641   3.7558   31.406   5.7395   21.891   7.3062 9.515022 9.290968 
1 1 1   28   12   10 o   16.275   4.5587   2.3517   2.3739   4.4073   3.2169  -0.1063   3.5177   18.871   6.7324   13.678   6.1484 5.193282 9.117470 
1 1 1   28   12   11 o   15.434   4.6015   0.9554   2.5107  -1.3134   3.2989   4.0787   3.8706   12.315   5.6903   18.553   7.2329 -6.238224 9.202961 
1 1 1   28   12   12 o   26.943   5.4436   9.8257   3.4732   4.4646   4.7888   15.776   5.0450   19.379   7.8737   34.507   7.5189 -15.12780 10.88716 
1 1 1   28   12   13 o   45.330   4.2778   24.198   3.8502   21.174   5.1094   28.173   5.8569   42.072   6.0722   48.588   6.0271 -6.516907 8.555551 
1 1 1   28   12   14 o   24.334   5.3795   7.9174   2.8229   9.3635   4.6862   7.0937   3.5365   25.514   8.1489   23.154   7.0251 2.360334 10.75904 
1 1 1   28   12   15 o   38.099   3.7220   16.787   2.8308   15.677   3.8703   18.064   4.1513   36.747   5.2660   39.451   5.2613 -2.703697 7.443978 
1 1 1   28   13    0 o   14.008   6.0105   2.9850   4.3261   2.9850   4.3261   2.9850   4.3261   14.008   8.5001   14.008   8.5001 -0.000000 0.000000 
1 1 1   28   13    1 f   20.081   5.6193   4.2095   3.3717   7.0565   5.2083   2.1555   4.4239   22.929   8.5197   17.233   7.3294 5.695980 11.23854 
1 1 1   28   13    2 o   25.691   5.0822   8.6396   2.7178   9.3244   3.4343   7.4921   4.4455   27.695   6.3349   23.687   7.9488 4.007627 10.16436 
1 1 1   28   13    3 o   21.195   5.9906   3.7853   3.1257   2.1809   3.4672   10.746   7.2221   16.219   6.6628   26.171   9.9578 -9.952324 11.98126 
1 1 1   28   13    4 o   14.309   4.4067   0.6234   2.3755   1.0674   3.2709   0.1279   3.4558   14.642   6.2671   13.976   6.1967 0.6662321 8.813370 
1 1 1   28   13    5 o   11.687   3.8685  -3.2962   2.2845  -6.1101   3.0057   0.5528   3.5153   8.9440   4.4374   14.431   6.3379 -5.486682 7.736940 
1 1 1   28   13    6 o   23.526   4.9136   6.9290   2.4963   5.1732   3.2848   9.3290   3.8404   20.242   6.8328   26.810   7.0631 -6.568148 9.827249 
1 1 1   28   13    7 o   13.900   4.2705   0.5344   2.2733   1.7938   3.0356  -1.0739   3.4303   15.036   6.2136   12.765   5.8599 2.270488 8.540909 
1 1 1   28   13    8 o   14.321   4.3013   0.7502   2.1685  -0.7581   2.8305   2.8935   3.3740   11.890   5.4103   16.751   6.6883 -4.860871 8.602625 
1 1 1   28   13    9 o   12.859   4.1251  -1.4603   2.3893  -3.9926   3.2465   1.5319   3.5291   10.435   5.0499   15.282   6.5242 -4.846302 8.250243 
1 1 1   28   13   10 o   42.539   3.7036   20.705   3.0970   20.476   4.0339   21.035   4.8333   42.769   4.7159   42.309   5.7119 0.4607887 7.407109 
1 1 1   28   13   11 o   14.510   4.2047   0.4497   2.2767   3.9579   3.0898  -3.7171   3.3674   18.168   6.5864   10.851   5.2286 7.317534 8.409492 
1 1 1   28   13   12 o   22.179   5.6474   6.6288   3.3194   9.2256   4.7678   4.1862   4.6241   25.341   8.2319   19.017   7.7336 6.323700 11.29484 
1 1 1   28   13   13 o   15.718   4.6546   1.2409   2.4947   4.3549   3.9831  -0.7691   3.2000   18.882   7.3422   12.554   5.7232 6.327907 9.309289 
1 1 1   28   13   14 o   15.038   4.6909   0.8145   2.6984   2.2168   4.2975  -0.0982   3.4671   16.584   7.1431   13.492   6.0823 3.091634 9.381788 
1 1 1   28   14    0 o   12.324   6.0438  -1.7589   6.8044  -1.7589   6.8044  -1.7589   6.8044   12.324   8.5472   12.324   8.5472 -0.000000 0.000000 
1 1 1   28   14    1 o   18.640   7.4518   0.0000   0.0000  ?   ?    3.8962   4.1942  ?   ?    18.640   7.4518      ?      ? 
1 1 1   28   14    2 o   18.662   4.6394   2.9015   2.5325  -1.2111   3.3971   8.0461   3.7995   12.630   5.8119   24.694   7.2331 -12.06432 9.278804 
1 1 1   28   14    3 o   18.878   5.2238   3.4029   2.9313   0.9488   3.7671   7.1692   4.6669   15.066   6.5893   22.690   8.1076 -7.624456 10.44754 
1 1 1   28   14    4 o   13.230   4.1876  -0.6478   2.2239  -2.0148   2.7934   1.7179   3.6748   10.769   5.0559   15.691   6.6769 -4.921777 8.375132 
1 1 1   28   14    5 o   15.964   4.6658   2.2172   2.4272   2.6484   3.2246   1.6536   3.6869   16.316   6.5292   15.612   6.6669 0.7039299 9.331587 
1 1 1   28   14    6 o   13.970   4.2734  -0.3355   2.2395  -2.6120   2.8497   3.3412   3.6216   10.448   4.9793   17.492   6.9466 -7.044801 8.546819 
1 1 1   28   14    7 o   14.999   4.4047   1.2248   2.1855  -0.2917   2.8008   3.5857   3.4945   12.267   5.5011   17.732   6.8808 -5.464528 8.809498 
1 1 1   28   14    8 o   26.205   4.8744   8.7639   2.5771   7.5618   3.4004   10.386   3.9502   24.177   6.7674   28.233   7.0173 -4.056158 9.748885 
1 1 1   28   14    9 o   28.689   4.4184   10.110   2.5365   7.3865   3.5086   13.091   3.6711   23.771   6.9469   33.608   5.4617 -9.836946 8.836858 
1 1 1   28   14   10 f   16.458   4.6204   2.7331   2.2455   2.4882   2.9645   3.0629   3.4393   15.872   6.2907   17.044   6.7691 -1.171083 9.240854 
1 1 1   28   14   11 o   31.962   5.6968   12.659   3.1366   11.325   3.5280   17.691   6.8514   30.534   5.9907   33.390   9.6915 -2.855642 11.39356 
1 1 1   28   14   12 o   20.394   5.4144   5.4599   2.9295   5.1896   3.6800   5.9275   4.8404   19.961   7.1927   20.827   8.0948 -0.8661022 10.82871 
1 1 1   28   14   13 o   28.967   4.7469   11.499   2.9986   16.603   4.1104   5.6936   4.3842   37.552   5.4729   20.382   7.7575 17.17016 9.493773 
1 1 1   28   15    0 o   15.795   6.5262   4.5771   4.7676   4.5771   4.7676   4.5771   4.7676   15.795   9.2295   15.795   9.2295 -0.000000 0.000000 
1 1 1   28   15    1 o   24.528   7.8604   0.0000   0.0000  ?   ?    8.4241   4.3575  ?   ?    24.528   7.8604      ?      ? 
1 1 1   28   15    2 o   24.189   5.4962   8.1528   3.0367   9.0040   4.2534   7.2678   4.3369   25.532   7.6958   22.846   7.8491 2.686680 10.99239 
1 1 1   28   15    3 o   28.126   4.7665   10.108   2.6607   8.5591   3.6833   11.798   3.8476   25.537   7.0042   30.715   6.4668 -5.177258 9.532948 
1 1 1   28   15    4 o   26.124   5.5047   9.0522   3.0099   7.5863   3.7747   11.612   4.9877   23.783   7.2662   28.466   8.2711 -4.682911 11.00948 
1 1 1   28   15    5 o   20.216   4.4269   5.2421   2.3477   7.9842   2.9802   0.7575   3.8113   25.546   5.9401   14.886   6.5655 10.66051 8.853838 
1 1 1   28   15    6 f   19.225   5.3420   4.2750   2.8716   3.5737   3.5260   5.6562   4.9483   17.753   6.9071   20.697   8.1511 -2.944073 10.68405 
1 1 1   28   15    7 o   19.033   4.7764   4.5001   2.3113   3.6657   3.4321   5.1925   3.1265   17.841   6.8423   20.225   6.6661 -2.384228 9.552726 
1 1 1   28   15    8 o   23.928   4.6097   7.3240   2.5414   3.2439   3.6177   11.299   3.5709   17.400   6.9324   30.455   6.0776 -13.05577 9.219300 
1 1 1   28   15    9 o   24.661   4.7043   7.8574   2.3605   8.1455   3.0456   7.4239   3.7355   25.753   6.0159   23.569   7.2339 2.183353 9.408568 
1 1 1   28   15   10 o   14.626   4.3060   1.4501   2.0492   0.7249   2.6252   2.5813   3.2786   13.039   5.5988   16.212   6.5438 -3.173068 8.612069 
1 1 1   28   15   11 o   16.172   4.8016   2.3595   2.4714   2.7743   2.8460   1.0879   4.9836   16.047   6.2132   16.298   7.3225 -0.2509823 9.603272 
1 1 1   28   15   12 o   17.806   4.9551   3.7895   2.5394   4.0594   3.0902   3.2283   4.4565   18.045   6.5824   17.566   7.4082 0.4789391 9.910122 
1 1 1   28   16    0 o   7.4119   3.7396  -3.1866   3.1681  -3.1866   3.1681  -3.1866   3.1681   7.4119   5.2885   7.4119   5.2885 -0.000000 0.000000 
1 1 1   28   16    1 o   18.010   5.1271   3.3705   2.8962   5.0521   4.1402   1.7590   4.0530   19.903   7.5492   16.118   6.9396 3.785112 10.25421 
1 1 1   28   16    2 o   34.921   4.9928   15.692   3.4181   12.995   4.8566   18.339   4.8116   30.791   7.8588   39.052   6.1605 -8.260624 9.985674 
1 1 1   28   16    3 o   16.107   4.8112   1.7914   2.6731   0.5267   3.5671   3.4111   4.0371   14.356   6.3391   17.858   7.2392 -3.502037 9.622372 
1 1 1   28   16    4 o   11.999   3.9547  -2.2670   2.4525   0.0818   3.0171  -6.8420   4.2107   13.057   5.7894   10.942   5.3889 2.114804 7.909307 
1 1 1   28   16    5 o   20.608   5.1405   4.5484   2.6643   2.0896   3.2983   9.1649   4.5195   15.690   6.4800   25.526   7.9818 -9.835690 10.28108 
1 1 1   28   16    6 o   19.197   4.7007   4.4643   2.2966   2.6676   3.2454   6.2665   3.2504   16.363   6.5493   22.032   6.7449 -5.669741 9.401453 
1 1 1   28   16    7 o   12.169   3.8798  -0.5234   1.9943  -0.9991   2.6663   0.0807   3.0046   11.327   5.1857   13.012   5.7724 -1.684766 7.759615 
1 1 1   28   16    8 o   23.398   4.8226   7.3014   2.4452   8.3215   3.2324   5.9369   3.7386   25.703   6.3230   21.093   7.2836 4.610815 9.645249 
1 1 1   28   16    9 o   14.397   4.2942   1.2914   2.1275   0.3990   2.8828   2.3590   3.1530   13.063   5.7384   15.732   6.3899 -2.668657 8.588320 
1 1 1   28   16   10 o   10.031   3.4068  -3.0665   1.9436  -3.7634   2.5222  -2.0475   3.0497   8.8930   4.3386   11.169   5.2538 -2.275751 6.813677 
1 1 1   28   17    0 o   17.791   6.8152   6.0268   4.7403   6.0268   4.7403   6.0268   4.7403   17.791   9.6381   17.791   9.6381 -0.000000 0.000000 
1 1 1   28   17    1 o   28.131   5.0370   10.975   2.9698   7.3694   4.6078   13.538   3.8842   22.853   8.0670   33.409   6.0339 -10.55613 10.07398 
1 1 1   28   17    2 o   23.188   4.7288   6.9224   3.0240  -0.5973   4.6554   12.411   3.9773   14.903   6.8352   31.473   6.5365 -16.57026 9.457560 
1 1 1   28   17    3 o   16.807   4.7594   2.7910   2.4728   1.5821   3.4805   4.0231   3.5138   15.271   6.4982   18.343   6.9556 -3.071712 9.518728 
1 1 1   28   17    4 o   20.554   4.7015   5.5605   2.3285   6.9253   2.9821   3.4286   3.7270   23.478   6.2418   17.631   7.0326 5.847055 9.403087 
1 1 1   28   17    5 o   24.468   4.8122   7.4495   2.4202   5.7624   3.0869   10.141   3.8988   21.151   6.5932   27.785   7.0115 -6.634787 9.624464 
1 1 1   28   17    6 o   15.202   4.6032   1.5480   2.5105   2.9311   2.7898  -4.3407   5.7564   16.275   6.1900   14.128   6.8149 2.146598 9.206470 
1 1 1   28   17    7 o   34.712   4.6003   15.112   3.1221   13.398   4.3235   16.981   4.5133   32.016   6.9471   37.409   6.0324 -5.392883 9.200658 
1 1 1   28   17    8 o   16.413   4.3790   1.8744   2.4717  -3.8037   3.7854   6.0944   3.2634   11.447   5.5225   21.380   6.7974 -9.933423 8.758012 
1 1 1   28   18    0 o   10.745   4.9834   0.6506   3.6481   0.6506   3.6481   0.6506   3.6481   10.745   7.0476   10.745   7.0476 -0.000000 0.000000 
1 1 1   28   18    1 o   16.169   5.1370   0.4409   3.1261   4.1975   5.8441  -1.0647   3.6999   19.249   8.3110   13.090   6.0399 6.159665 10.27391 
1 1 1   28   18    2 o   14.154   4.5111   0.1150   2.6731  -0.0491   4.1413   0.2322   3.4999   14.478   6.5760   13.831   6.1772 0.6466227 9.022247 
1 1 1   28   18    3 o   22.291   4.8903   6.6147   2.4076   5.9507   3.3161   7.3550   3.5012   21.166   6.8645   23.416   6.9670 -2.250080 9.780608 
1 1 1   28   18    4 o   21.485   4.6006   6.1169   2.3036   8.1928   3.1317   3.6690   3.4006   25.414   6.2064   17.556   6.7929 7.857677 9.201198 
1 1 1   28   18    5 o   14.335   4.0224   1.4546   1.9602   3.6243   2.5421  -1.7273   3.0785   17.234   6.0008   11.436   5.3580 5.798452 8.044735 
1 1 1   29    0    0 o   50.972   5.8239   29.249   7.8478   29.249   7.8478   29.249   7.8478   50.972   8.2363   50.972   8.2363 -0.000000 0.000000 
1 1 1   29    0    1 o   21.136   6.7899   7.5456   4.3593   7.5456   4.3593   7.5456   4.3593   21.136   9.6024   21.136   9.6024 -0.000000 0.000000 
1 1 1   29    0    2 o   48.232   4.2979   26.158   5.7120   26.158   5.7120   26.158   5.7120   48.232   6.0781   48.232   6.0781 -0.000000 0.000000 
1 1 1   29    0    3 f   14.654   6.6517   2.6058   6.0463   2.6058   6.0463   2.6058   6.0463   14.654   9.4069   14.654   9.4069 -0.000000 0.000000 
1 1 1   29    0    4 o   16.766   6.3941   5.0080   4.1575   5.0080   4.1575   5.0080   4.1575   16.766   9.0426   16.766   9.0426 -0.000000 0.000000 
1 1 1   29    0    5 o   35.399   5.4601   15.506   4.7841   15.506   4.7841   15.506   4.7841   35.399   7.7218   35.399   7.7218 -0.000000 0.000000 
1 1 1   29    0    6 o   13.541   5.6902   2.9095   3.7253   2.9095   3.7253   2.9095   3.7253   13.541   8.0471   13.541   8.0471 -0.000000 0.000000 
1 1 1   29    0    7 o   18.537   7.5244   6.8613   6.1744   6.8613   6.1744   6.8613   6.1744   18.537   10.641   18.537   10.641 -0.000000 0.000000 
1 1 1   29    0    8 o   21.233   7.9829   9.2396   6.4073   9.2396   6.4073   9.2396   6.4073   21.233   11.289   21.233   11.289 -0.000000 0.000000 
1 1 1   29    0    9 o   12.911   5.9525   1.5585   5.1143   1.5585   5.1143   1.5585   5.1143   12.911   8.4181   12.911   8.4181 -0.000000 0.000000 
1 1 1   29    0   10 o   12.077   5.8046  -0.4010   5.7427  -0.4010   5.7427  -0.4010   5.7427   12.077   8.2090   12.077   8.2090 -0.000000 0.000000 
1 1 1   29    0   11 o   7.5407   3.8332  -3.9806   3.5062  -3.9806   3.5062  -3.9806   3.5062   7.5407   5.4209   7.5407   5.4209 -0.000000 0.000000 
1 1 1   29    0   12 o   12.585   5.5400   2.1679   3.8712   2.1679   3.8712   2.1679   3.8712   12.585   7.8347   12.585   7.8347 -0.000000 0.000000 
1 1 1   29    0   13 o   16.273   6.0604   4.7644   3.6659   4.7644   3.6659   4.7644   3.6659   16.273   8.5707   16.273   8.5707 -0.000000 0.000000 
1 1 1   29    0   14 o   33.647   4.6926   13.642   3.9785   13.642   3.9785   13.642   3.9785   33.647   6.6363   33.647   6.6363 -0.000000 0.000000 
1 1 1   29    0   15 o   17.397   6.3962   5.6669   4.0425   5.6669   4.0425   5.6669   4.0425   17.397   9.0455   17.397   9.0455 -0.000000 0.000000 
1 1 1   29    1    0 o   28.537   6.4721   11.465   4.5926   11.465   4.5926   11.465   4.5926   28.537   9.1529   28.537   9.1529 -0.000000 0.000000 
1 1 1   29    1    1 o   35.515   5.0138   15.518   3.4967   18.107   5.0846   13.195   4.8164   39.059   6.5089   31.971   7.6281 7.088127 10.02760 
1 1 1   29    1    2 o   23.025   6.0239   7.2558   3.8091   3.6524   7.1831   8.6655   4.4928   20.569   9.0468   25.481   7.9563 -4.911371 12.04775 
1 1 1   29    1    3 o   18.749   5.5830   3.1294   3.4296   3.2869   5.9547   3.0513   4.1953   19.514   8.4068   17.985   7.3487 1.529192 11.16592 
1 1 1   29    1    4 o   15.523   5.0053  -0.2839   3.2840   0.4539   3.9456  -1.9474   5.9249   15.080   6.6618   15.966   7.4720 -0.8861818 10.01051 
1 1 1   29    1    5 o   19.883   5.0293   4.4140   2.8745   7.7035   3.8773   0.3998   4.2832   24.327   7.3507   15.439   6.8660 8.888803 10.05857 
1 1 1   29    1    6 o   34.675   6.1520   16.144   4.0466   19.554   7.1778   14.556   4.8994   35.892   9.7483   33.457   7.5073 2.434536 12.30403 
1 1 1   29    1    7 o   21.590   6.2013   5.9374   4.2685   8.6856   6.2225   3.4947   5.8664   23.983   9.2087   19.197   8.3081 4.786032 12.40258 
1 1 1   29    1    8 o   16.602   5.2954  -0.2704   3.9092   3.9990   5.5345  -4.5210   5.5224   19.299   8.2027   13.906   6.6995 5.393631 10.59087 
1 1 1   29    1    9 o   18.898   8.2334   3.3978   5.8349   3.3978   5.8349  ?   ?    18.898   8.2334  ?   ?       ?      ? 
1 1 1   29    1   10 o   19.831   5.9031   3.9914   4.0232   1.1709   5.3029   7.8166   6.1756   16.831   7.5580   22.832   9.0699 -6.001219 11.80618 
1 1 1   29    1   11 o   31.199   5.1779   12.926   3.1741   11.915   4.7251   13.758   4.2847   29.381   7.8778   33.018   6.7217 -3.637629 10.35576 
1 1 1   29    1   12 o   19.435   4.9522   4.7344   2.4317   4.8543   3.0535   4.5265   4.0207   19.662   6.5878   19.207   7.3957 0.4549789 9.904338 
1 1 1   29    1   13 o   29.834   4.3476   10.918   2.4850   10.852   3.2835   11.005   3.8017   30.164   5.6517   29.505   6.6080 0.6594467 8.695237 
1 1 1   29    1   14 o   23.285   4.9612   7.2317   2.4627   7.3153   3.0673   7.0802   4.1310   24.028   6.3040   22.541   7.6625 1.487345 9.922399 
1 1 1   29    1   15 o   15.825   4.5834   2.1555   2.2590   1.1622   2.8618   3.7973   3.6795   13.820   5.8868   17.830   7.0267 -4.010446 9.166774 
1 1 1   29    2    0 o   18.818   6.9609   6.4577   4.8110   6.4577   4.8110   6.4577   4.8110   18.818   9.8443   18.818   9.8443 -0.000000 0.000000 
1 1 1   29    2    1 o   45.360   4.1823   23.824   3.7597   27.091   5.3248   20.577   5.3091   48.940   5.4402   41.780   6.3537 7.160061 8.364553 
1 1 1   29    2    2 o   24.457   6.0628   8.3548   3.6579   6.8611   6.6813   8.9942   4.3713   22.833   9.2924   26.082   7.7897 -3.248671 12.12556 
1 1 1   29    2    3 o   17.839   4.7567   2.7363   2.7168   6.1895   3.5630  -2.0596   4.1990   22.128   7.1094   13.549   6.3214 8.578876 9.513359 
1 1 1   29    2    4 o   18.246   5.3285   3.0930   2.8279   3.0388   3.2235   3.2741   5.8918   17.115   6.6154   19.376   8.3551 -2.260578 10.65694 
1 1 1   29    2    5 o   32.251   5.1430   13.673   3.3203   16.199   4.4139   10.380   5.0394   37.279   5.9200   27.222   8.4117 10.05680 10.28606 
1 1 1   29    2    6 o   22.373   6.0131   5.5685   3.7562   11.641   6.2650   2.1607   4.6933   27.440   9.4332   17.305   7.4595 10.13455 12.02622 
1 1 1   29    2    7 o   23.184   5.3604   7.2542   2.8655   7.7240   4.0529   6.7846   4.0520   23.903   7.5726   22.466   7.5888 1.436567 10.72077 
1 1 1   29    2    8 o   17.155   5.0420   2.7163   2.6661   2.5494   3.1653   3.1238   4.9460   16.143   6.4652   18.167   7.7388 -2.023851 10.08405 
1 1 1   29    2    9 o   18.489   8.1190   2.9149   5.7668   2.9149   5.7668  ?   ?    18.489   8.1190  ?   ?       ?      ? 
1 1 1   29    2   10 o   16.355   7.0007   1.9909   4.0819   1.9909   4.0819  ?   ?    16.355   7.0007  ?   ?       ?      ? 
1 1 1   29    2   11 o   13.727   4.3605  -0.4130   2.5918  -3.1214   4.0715   1.4323   3.3607   12.467   5.9443   14.986   6.3814 -2.518998 8.721059 
1 1 1   29    2   12 o   22.197   4.8490   6.5581   2.3721   7.1230   2.8780   5.3614   4.1888   24.065   5.9949   20.329   7.6231 3.735950 9.697960 
1 1 1   29    2   13 o   15.146   4.3477   1.6167   2.2827   3.6795   2.8743  -1.9068   3.7565   17.621   6.3561   12.672   5.9339 4.948799 8.695448 
1 1 1   29    2   14 o   15.183   4.5315   1.7054   2.3439   1.3809   3.1248   2.1229   3.5442   14.519   6.1670   15.847   6.6411 -1.327776 9.062935 
1 1 1   29    2   15 o   12.111   3.9610  -1.4450   2.1925  -2.5871   2.7907   0.3968   3.5437   10.246   4.8938   13.976   6.2297 -3.730170 7.922004 
1 1 1   29    3    0 o   17.467   6.0499   5.1986   3.5126   5.1986   3.5126   5.1986   3.5126   17.467   8.5559   17.467   8.5559 -0.000000 0.000000 
1 1 1   29    3    1 o   50.013   3.4787   27.255   3.4063   30.086   5.4922   25.485   4.3424   51.679   5.3137   48.346   4.4909 3.333447 6.957329 
1 1 1   29    3    2 o   21.933   5.1965   5.6151   2.7275   8.8964   4.3386   3.4709   3.5072   25.915   7.7648   17.950   6.9082 7.964714 10.39299 
1 1 1   29    3    3 o   11.931   4.0055  -2.7476   2.4472  -2.5112   2.9892  -3.2280   4.2616   10.947   5.1646   12.915   6.1240 -1.967989 8.011050 
1 1 1   29    3    4 f   18.708   4.8794   2.1114   2.4975  -0.7380   3.0038   8.4931   4.4953   12.383   5.6174   25.033   7.9798 -12.65004 9.758729 
1 1 1   29    3    5 o   24.927   6.0480   8.4782   3.5487   7.1153   4.4704   10.801   5.8353   22.950   7.9608   26.904   9.1070 -3.954058 12.09592 
1 1 1   29    3    6 o   18.308   5.4287   3.2831   3.2358   2.4047   5.8468   3.6710   3.8850   18.393   8.1197   18.223   7.2079 0.1706905 10.85744 
1 1 1   29    3    7 o   28.726   5.4893   11.262   3.2262   11.395   4.4080   11.109   4.7346   29.205   7.5067   28.246   8.0111 0.9584885 10.97854 
1 1 1   29    3    8 o   17.546   5.0403   3.2052   2.7715   2.7279   3.9594   3.6638   3.8807   17.031   7.0707   18.061   7.1850 -1.030388 10.08065 
1 1 1   29    3    9 o   27.050   5.4130   9.2173   2.7846   8.1613   3.2316   12.262   5.4872   25.479   6.3557   28.622   8.7640 -3.143120 10.82602 
1 1 1   29    3   10 o   17.638   7.2165   3.2250   4.0510   3.2250   4.0510  ?   ?    17.638   7.2165  ?   ?       ?      ? 
1 1 1   29    3   11 o   20.568   5.5242   4.8316   3.2688   1.8375   4.3061   8.9031   5.0214   16.458   7.1203   24.678   8.4480 -8.220062 11.04839 
1 1 1   29    3   12 o   11.904   3.8914  -1.5192   2.2309  -4.8224   3.8727   0.1213   2.7292   11.227   5.4545   12.582   5.5517 -1.354308 7.782864 
1 1 1   29    3   13 o   26.442   4.6920   8.1587   2.5894   4.4764   3.2688   14.362   4.2428   18.951   6.7839   33.932   6.4837 -14.98098 9.384040 
1 1 1   29    3   14 o   16.092   4.5857   2.5265   2.3669   3.7396   2.9350   0.2703   4.0028   17.613   6.4159   14.571   6.5538 3.041510 9.171485 
1 1 1   29    3   15 o   19.692   5.0812   5.2148   2.5966   5.5147   3.3209   4.7431   4.1651   20.315   6.8702   19.069   7.4884 1.245548 10.16247 
1 1 1   29    4    0 o   32.877   5.0742   13.204   4.1288   13.204   4.1288   13.204   4.1288   32.877   7.1760   32.877   7.1760 -0.000000 0.000000 
1 1 1   29    4    1 o   16.608   4.6714   2.2967   2.4879  -0.1951   3.7335   4.2871   3.3367   14.170   6.3530   19.046   6.8505 -4.875778 9.342864 
1 1 1   29    4    2 o   20.337   4.9269   4.8405   2.4744   7.1055   3.7324   3.0644   3.3051   23.473   7.2364   17.202   6.6883 6.271391 9.853854 
1 1 1   29    4    3 o   26.457   4.7945   8.8272   2.5508   9.2277   3.4842   8.3646   3.7446   27.377   6.4599   25.538   7.0865 1.839067 9.588959 
1 1 1   29    4    4 o   12.228   4.0085  -1.6646   2.3559  -3.4023   3.6864  -0.4650   3.0630   11.741   5.6118   12.716   5.7254 -0.9743271 8.016999 
1 1 1   29    4    5 o   35.557   4.8968   15.992   3.3304   14.728   5.2175   16.862   4.3265   33.000   7.9811   38.114   5.6758 -5.114197 9.793521 
1 1 1   29    4    6 o   19.013   5.4291   3.9021   3.4812  -0.9271   6.0366   6.3085   4.2612   16.345   7.6079   21.681   7.7471 -5.336020 10.85810 
1 1 1   29    4    7 o   19.890   5.5126   4.8651   3.4321   1.3009   5.5666   7.0509   4.3593   17.201   7.7331   22.580   7.8584 -5.378910 11.02524 
1 1 1   29    4    8 o   34.161   4.8334   14.628   3.1610   13.267   4.1617   16.485   4.8595   32.468   6.6383   35.855   7.0271 -3.387394 9.666807 
1 1 1   29    4    9 o   15.573   4.6334   1.4873   2.4672   0.0243   3.2461   3.4887   3.7966   13.365   5.9595   17.781   7.0964 -4.416445 9.266840 
1 1 1   29    4   10 o   15.115   4.8646   0.5570   2.6108   0.8431   2.8577  -0.8875   6.4205   13.600   5.8406   16.630   7.7812 -3.030272 9.729294 
1 1 1   29    4   11 o   25.852   5.9342   9.6579   3.4752   9.3599   4.4937   10.101   5.4816   25.850   7.9342   25.854   8.8266 -0.4816055E-02 11.86849 
1 1 1   29    4   12 o   20.758   5.6000   4.4755   3.3494   1.0744   4.2463   10.076   5.4488   15.705   6.9281   25.811   8.8002 -10.10560 11.20008 
1 1 1   29    4   13 o   18.757   5.3732   4.0658   3.0222   3.9605   3.6819   4.2835   5.2912   18.248   7.0666   19.266   8.0961 -1.018618 10.74638 
1 1 1   29    4   14 o   20.819   5.1286   6.3452   2.8367   7.5883   3.1021   0.0000   7.0086   24.383   6.3130   17.255   8.0844 7.128750 10.25725 
1 1 1   29    5    0 o   20.292   6.7972   7.2045   4.3940   7.2045   4.3940   7.2045   4.3940   20.292   9.6127   20.292   9.6127 -0.000000 0.000000 
1 1 1   29    5    1 o   14.604   4.5477   0.3402   2.4769   1.6655   4.1490  -0.3936   3.0875   16.366   7.0334   12.842   5.7668 3.524722 9.095345 
1 1 1   29    5    2 o   30.923   4.3587   11.793   2.6101   14.446   3.5534   8.6832   3.8465   35.953   4.9417   25.892   7.1814 10.06141 8.717422 
1 1 1   29    5    3 o   14.890   4.3697   1.5477   2.1464   2.2237   3.1244   0.9436   2.9537   15.800   6.3836   13.980   5.9687 1.819586 8.739311 
1 1 1   29    5    4 o   19.723   4.8851   4.8958   2.5396   2.3421   4.1373   6.4398   3.2171   16.916   7.1361   22.530   6.6732 -5.613773 9.770184 
1 1 1   29    5    5 o   21.265   5.4162   5.9592   2.9585   6.8521   4.2419   5.1135   4.1282   22.450   7.7578   20.080   7.5603 2.369970 10.83240 
1 1 1   29    5    6 o   18.852   5.2748   3.2654   2.9621   0.8796   3.7248   7.3701   4.8858   14.912   6.5370   22.792   8.2803 -7.879410 10.54969 
1 1 1   29    5    7 f   18.435   5.4072   3.6497   3.2158   3.1743   5.3666   3.9160   4.0168   18.445   7.9640   18.424   7.3160 0.2067566E-01 10.81431 
1 1 1   29    5    8 o   27.285   4.6536   9.6011   2.5189   8.2800   3.8032   10.633   3.3619   24.909   7.2176   29.662   5.8760 -4.752691 9.307111 
1 1 1   29    5    9 o   16.536   4.5310   2.8981   2.1355   2.4794   2.9135   3.3843   3.1394   15.793   6.2436   17.278   6.5679 -1.484642 9.061967 
1 1 1   29    5   10 o   27.179   5.8590   6.9199   2.6945   4.8809   2.9136   18.971   7.0831   19.749   6.4351   34.610   9.7929 -14.86115 11.71799 
1 1 1   29    5   11 o   25.916   5.9690   7.3646   2.7218   6.0678   2.9401   15.138   7.1980   21.952   6.3411   29.879   10.115 -7.926970 11.93798 
1 1 1   29    5   12 o   33.707   5.3152   14.832   3.1094   14.611   3.5627   15.540   6.3695   35.899   4.9621   31.515   9.4012 4.383595 10.63036 
1 1 1   29    5   13 o   21.847   5.8522   6.4900   3.4424   4.9167   4.3802   9.0315   5.5672   19.567   7.6806   24.127   8.8317 -4.560841 11.70433 
1 1 1   29    5   14 f   28.017   6.0539   12.105   3.6949   12.274   4.6451   11.813   6.0972   29.492   7.7670   26.541   9.2884 2.950420 12.10789 
1 1 1   29    6    0 o   11.555   5.2512   1.2105   3.7854   1.2105   3.7854   1.2105   3.7854   11.555   7.4264   11.555   7.4264 -0.000000 0.000000 
1 1 1   29    6    1 o   19.741   4.8272   4.6684   2.3441   3.3492   3.1389   6.3319   3.5247   17.363   6.5769   22.118   7.0675 -4.755714 9.654328 
1 1 1   29    6    2 o   14.877   4.4161   1.3870   2.2492   0.3574   3.1694   2.4317   3.1925   13.657   6.0081   16.097   6.4738 -2.439631 8.832133 
1 1 1   29    6    3 o   21.168   4.6364   5.5553   2.2596   3.6031   3.1420   7.6466   3.2520   17.701   6.6092   24.635   6.5039 -6.933380 9.272706 
1 1 1   29    6    4 o   27.902   5.3741   10.501   3.1824   7.5444   4.3940   13.763   4.6155   23.322   7.9026   32.482   7.2852 -9.159769 10.74827 
1 1 1   29    6    5 o   19.574   5.0636   4.0633   3.0290  -0.8190   4.4305   8.3481   4.1506   14.478   6.6519   24.669   7.6362 -10.19119 10.12717 
1 1 1   29    6    6 o   26.287   5.0477   9.4742   2.8952   6.0527   4.3204   12.263   3.9006   21.190   7.7778   31.384   6.4359 -10.19374 10.09532 
1 1 1   29    6    7 o   19.657   5.4628   4.9370   3.3413  -2.4860   7.8492   6.5799   3.6926   17.104   8.1784   22.209   7.2445 -5.104574 10.92560 
1 1 1   29    6    8 o   12.898   4.0643  -0.6201   2.2198   1.6023   3.1318  -2.8637   3.1467   14.882   6.2400   10.915   5.2092 3.966944 8.128570 
1 1 1   29    6    9 o   16.677   4.3555   2.7684   2.1595   5.1161   2.8893  -0.2030   3.2505   20.182   6.3938   13.172   5.9161 7.009940 8.711005 
1 1 1   29    6   10 o   20.360   5.2497   4.9335   2.6088   3.9790   3.1297   7.1069   4.7226   18.214   6.6262   22.507   8.1444 -4.293001 10.49945 
1 1 1   29    6   11 o   13.771   4.3314  -0.8659   2.3507  -2.8749   2.9248   2.7998   3.9508   10.444   4.9935   17.099   7.0788 -6.654464 8.662768 
1 1 1   29    6   12 o   28.477   4.7531   10.196   2.5778   9.6008   3.2065   11.282   4.3344   28.052   5.9016   28.901   7.4526 -0.8497963 9.506270 
1 1 1   29    6   13 o   22.070   4.8387   6.8653   2.5318   8.3194   3.0953   3.9257   4.4011   25.778   6.0927   18.362   7.5188 7.415607 9.677494 
1 1 1   29    7    0 o   17.294   5.7880   5.0646   3.1853   5.0646   3.1853   5.0646   3.1853   17.294   8.1854   17.294   8.1854 -0.000000 0.000000 
1 1 1   29    7    1 o   15.450   4.6606   0.6736   2.4327  -0.9958   2.9526   4.2023   4.2928   11.948   5.4645   18.953   7.5515 -7.005643 9.321272 
1 1 1   29    7    2 o   22.183   4.6672   6.3007   2.2302   5.7821   3.2473   6.7637   3.0683   21.212   6.7843   23.153   6.4114 -1.941505 9.334490 
1 1 1   29    7    3 o   20.674   5.2914   5.5929   2.8703   4.2235   4.1797   6.8152   3.9486   18.891   7.4750   22.457   7.4914 -3.566422 10.58281 
1 1 1   29    7    4 o   18.402   5.0894   3.6485   2.7892   1.8009   3.7923   5.8257   4.1167   15.875   6.7699   20.930   7.6010 -5.054813 10.17877 
1 1 1   29    7    5 o   16.548   5.0166   2.0708   2.9728   1.9102   4.2708   2.2219   4.1405   16.460   7.1057   16.636   7.0835 -0.1762371 10.03329 
1 1 1   29    7    6 o   14.633   4.5058  -2.7560   2.6474  -7.0997   3.2864   5.2741   4.4684   9.0951   4.5298   20.170   7.7903 -11.07530 9.011530 
1 1 1   29    7    7 o   40.735   3.7812   18.987   3.0676   17.082   4.1323   21.325   4.5784   38.452   5.3733   43.018   5.3215 -4.565659 7.562434 
1 1 1   29    7    8 o   22.109   5.1561   6.7130   2.8386   3.8404   4.5696   8.5180   3.6223   18.632   7.6508   25.586   6.9143 -6.953930 10.31220 
1 1 1   29    7    9 o   18.294   4.6068   3.6936   2.2897   1.2965   3.1899   6.2414   3.2887   14.619   6.2208   21.970   6.7966 -7.350743 9.213675 
1 1 1   29    7   10 o   25.948   5.1672   8.6727   2.7034   7.7294   3.3566   10.414   4.5609   24.548   6.6659   27.349   7.8972 -2.801600 10.33444 
1 1 1   29    7   11 o   18.517   4.7242   4.2010   2.2814   5.0940   3.1095   3.1598   3.3576   19.988   6.6479   17.046   6.7140 2.942703 9.448409 
1 1 1   29    7   12 o   26.493   4.6349   8.8735   2.5560   5.4756   3.4375   13.075   3.8225   20.388   6.9895   32.599   6.0891 -12.21093 9.269870 
1 1 1   29    7   13 o   19.210   4.7354   4.5069   2.3427   2.4523   3.1803   6.9441   3.4638   15.769   6.4134   22.650   6.9688 -6.880376 9.470789 
1 1 1   29    8    0 o   12.211   5.1922   2.2494   3.1629   2.2494   3.1629   2.2494   3.1629   12.211   7.3429   12.211   7.3429 -0.000000 0.000000 
1 1 1   29    8    1 o   39.541   3.9838   18.031   3.0407   17.248   3.8134   19.399   5.0383   39.104   4.8761   39.978   6.3014 -0.8741951 7.967699 
1 1 1   29    8    2 o   15.294   4.9966   0.5237   2.7199   1.2047   2.8740  -5.3234   8.4213   14.048   5.9380   16.539   8.0377 -2.490998 9.993247 
1 1 1   29    8    3 o   15.826   4.6636   1.3336   2.6708   4.3180   3.6898  -1.9507   3.8708   18.814   7.1296   12.838   6.0138 5.975600 9.327196 
1 1 1   29    8    4 o   32.803   5.8634   14.674   3.7300   17.456   6.2643   13.145   4.6428   34.246   9.0200   31.359   7.4939 2.887089 11.72687 
1 1 1   29    8    5 o   15.251   4.4230   1.8522   2.1845   2.9602   3.1449   0.8190   3.0368   16.658   6.5145   13.845   5.9845 2.813466 8.846021 
1 1 1   29    8    6 o   16.884   4.7850   2.9279   2.4350   2.8775   3.1851   2.9988   3.7776   16.585   6.5370   17.184   6.9894 -0.5998974 9.569983 
1 1 1   29    8    7 o   14.523   4.4294   0.9962   2.3676   1.7372   3.2638   0.1732   3.4396   15.218   6.3751   13.828   6.1511 1.390507 8.858812 
1 1 1   29    8    8 o   27.962   5.2698   9.3805   2.9129   15.139   5.1419   6.6593   3.5348   33.427   7.8221   22.497   7.0638 10.93029 10.53954 
1 1 1   29    8    9 o   16.741   4.4918   2.6152   2.3325  -0.6198   3.4918   5.2216   3.1343   13.219   6.0132   20.264   6.6744 -7.045635 8.983655 
1 1 1   29    8   10 o   13.062   4.3120  -1.7699   2.6723  -2.3577   3.3467  -0.7359   4.4390   11.627   5.4793   14.497   6.6597 -2.870518 8.624023 
1 1 1   29    8   11 o   13.650   4.1300   0.5233   2.1206   2.4872   2.9322  -1.6305   3.0706   15.726   6.2488   11.573   5.4019 4.152707 8.260038 
1 1 1   29    8   12 o   17.580   4.7327   3.6099   2.3536   4.8570   3.3525   2.3979   3.3050   19.315   6.8746   15.845   6.5065 3.469760 9.465435 
1 1 1   29    9    0 f   9.5706   4.3980   0.4786   2.7648   0.4786   2.7648   0.4786   2.7648   9.5706   6.2198   9.5706   6.2198 -0.000000 0.000000 
1 1 1   29    9    1 o   24.984   5.1141   7.7869   2.5778   6.5020   3.1377   10.455   4.5212   22.543   6.5635   27.425   7.8446 -4.881676 10.22825 
1 1 1   29    9    2 o   26.850   5.4989   11.358   3.2997   12.405   3.5475   4.6342   8.9865   32.725   5.4201   20.974   9.5695 11.75057 10.99786 
1 1 1   29    9    3 o   14.967   4.6887   0.5728   2.8257  -0.8172   4.2727   1.6532   3.7671   14.244   6.5393   15.691   6.7211 -1.446816 9.377389 
1 1 1   29    9    4 o   18.529   5.3957   3.1838   2.6499   5.9840   6.0919   2.5303   2.9429   21.162   8.7773   15.897   6.2780 5.265787 10.79142 
1 1 1   29    9    5 o   15.654   4.5873   1.3323   2.4287  -0.7389   3.1824   4.2212   3.7584   12.585   5.7290   18.723   7.1660 -6.138291 9.174635 
1 1 1   29    9    6 o   19.483   4.3958   4.2784   2.1564   7.5841   3.1602   1.3978   2.9500   24.555   6.3786   14.412   6.0502 10.14242 8.791596 
1 1 1   29    9    7 o   17.229   4.6393   2.9036   2.3474   0.7183   3.2267   5.3606   3.4214   14.045   6.1208   20.413   6.9734 -6.368547 9.278611 
1 1 1   29    9    8 o   28.911   5.1084   11.125   2.9117   10.496   4.6802   11.523   3.7191   27.297   8.0381   30.526   6.3066 -3.228867 10.21685 
1 1 1   29    9    9 o   12.419   4.0406  -1.5894   2.4484  -6.9149   4.4410   0.7361   2.9346   11.268   5.5495   13.570   5.8745 -2.302354 8.081286 
1 1 1   29    9   10 o   19.371   5.1340   4.6224   2.7771   6.6177   3.9800   2.7292   3.8768   21.920   7.5203   16.823   6.9912 5.097425 10.26803 
1 1 1   29    9   11 o   14.360   4.3738   0.5826   2.3470   3.0873   3.5325  -1.3969   3.1404   16.880   6.8011   11.839   5.5015 5.041585 8.747627 
1 1 1   29   10    0 o   10.077   4.7588  -0.0794   3.5709  -0.0794   3.5709  -0.0794   3.5709   10.077   6.7299   10.077   6.7299 -0.000000 0.000000 
1 1 1   29   10    1 o   48.004   4.1416   28.004   3.7826   33.556   5.0961   21.192   5.6447   54.852   4.6453   41.155   6.8579 13.69737 8.283131 
1 1 1   29   10    2 o   24.923   4.6806   8.4091   2.5556   4.8292   3.9702   10.942   3.3394   19.596   7.4044   30.250   5.7277 -10.65450 9.361182 
1 1 1   29   10    3 o   38.409   5.6528   18.675   3.9813   24.716   7.1192   15.925   4.8024   41.589   8.8262   35.229   7.0650 6.359753 11.30560 
1 1 1   29   10    4 o   18.635   5.1187   4.1121   2.5990   2.8331   5.3605   4.5052   2.9716   18.199   7.9100   19.071   6.4989 -0.8721695 10.23735 
1 1 1   29   10    5 o   29.143   4.1728   10.597   2.4589   5.0536   3.4432   16.367   3.5126   19.910   6.9788   38.376   4.5766 -18.46512 8.345634 
1 1 1   29   10    6 o   22.755   4.6795   6.6699   2.2658   6.0861   3.3455   7.1647   3.0797   21.645   6.8824   23.866   6.3422 -2.220778 9.359037 
1 1 1   29   10    7 o   18.432   4.7551   4.1147   2.2599   4.2204   3.5220   4.0408   2.9465   18.630   6.9893   18.233   6.4494 0.3968716 9.510252 
1 1 1   29   10    8 o   14.741   4.3468   1.5031   2.1991   2.7247   2.9480  -0.0295   3.3021   16.117   6.3064   13.366   5.9839 2.751653 8.693530 
1 1 1   29   10    9 o   20.060   5.2387   4.4816   2.8651   8.7999   4.6204   1.7838   3.6521   24.553   8.1037   15.567   6.6411 8.986778 10.47731 
1 1 1   29   10   10 o   18.262   4.9856   3.9779   2.5904   2.8698   3.4733   5.3667   3.8886   16.551   6.7125   19.974   7.3735 -3.423162 9.971275 
1 1 1   29   11    0 f   9.2933   4.5689  -2.0384   4.0306  -2.0384   4.0306  -2.0384   4.0306   9.2933   6.4614   9.2933   6.4614 -0.000000 0.000000 
1 1 1   29   11    1 o   37.310   5.1197   18.377   3.5318   16.149   5.8942   19.624   4.4115   33.345   8.7343   41.275   5.3441 -7.929760 10.23948 
1 1 1   29   11    2 o   28.247   4.7631   11.943   2.8618   5.1611   5.3656   14.639   3.3832   20.279   8.3024   36.215   4.6710 -15.93652 9.526185 
1 1 1   29   11    3 o   20.165   5.4397   4.1882   2.7602   8.6266   5.4076   2.6244   3.2098   24.057   8.7141   16.274   6.5136 7.782293 10.87943 
1 1 1   29   11    4 o   34.737   5.0242   15.453   3.3515   16.679   5.0660   14.499   4.4695   35.713   7.3444   33.761   6.8579 1.952244 10.04843 
1 1 1   29   11    5 f   20.678   4.6507   5.3960   2.2160   6.8732   3.1833   4.0071   3.0868   23.154   6.5694   18.202   6.5847 4.952211 9.301360 
1 1 1   29   11    6 o   18.287   4.7631   4.0732   2.3052   3.7403   3.3971   4.3574   3.1384   17.847   6.8181   18.727   6.6529 -0.8801117 9.526197 
1 1 1   29   11    7 o   29.568   4.3021   11.340   2.5062   6.7519   3.7084   15.197   3.4002   22.320   7.2600   36.816   4.6179 -14.49549 8.604171 
1 1 1   29   11    8 o   35.894   4.3003   15.645   3.0129   14.166   4.0609   17.456   4.4937   33.724   6.2554   38.065   5.9027 -4.341179 8.600669 
1 1 1   29   11    9 o   14.188   4.4053   0.6387   2.4546  -0.6668   3.4913   1.9147   3.4516   12.994   5.9428   15.381   6.5047 -2.386642 8.810672 
1 1 1   29   12    0 o   20.017   6.4927   6.9347   3.9904   6.9347   3.9904   6.9347   3.9904   20.017   9.1820   20.017   9.1820 -0.000000 0.000000 
1 1 1   29   12    1 o   22.831   5.3987   7.2287   2.9327   6.2291   4.3585   8.0557   3.9643   21.359   7.8148   24.303   7.4508 -2.943350 10.79749 
1 1 1   29   12    2 o   25.395   5.4967   9.0620   3.1256   7.2219   4.4624   10.834   4.3793   22.631   7.9437   28.158   7.5994 -5.527363 10.99336 
1 1 1   29   12    3 o   19.561   5.8030   4.3701   3.4602   5.0093   7.1601   4.1753   3.9524   20.496   9.0234   18.626   7.2992 1.870153 11.60604 
1 1 1   29   12    4 o   15.511   5.1907  -2.4889   4.2321   0.4102   6.4261  -4.7094   5.6240   17.194   7.9437   13.828   6.6836 3.366305 10.38135 
1 1 1   29   12    5 o   34.037   4.9075   14.810   3.2857   18.005   4.8580   12.115   4.4608   38.232   6.3532   29.843   7.4814 8.389750 9.814986 
1 1 1   29   12    6 o   45.060   3.3216   22.927   2.9898   24.389   4.2759   21.529   4.1821   46.582   4.5897   43.537   4.8029 3.044544 6.643242 
1 1 1   29   12    7 o   23.832   4.7211   7.5276   2.3632   8.5508   3.3096   6.4633   3.3755   25.744   6.4381   21.920   6.9068 3.824535 9.442101 
1 1 1   29   13    0 o   5.6002   2.9242  -6.0957   2.8052  -6.0957   2.8052  -6.0957   2.8052   5.6002   4.1354   5.6002   4.1354 -0.000000 0.000000 
1 1 1   29   13    1 o   12.757   4.0054  -0.1558   2.0955  -1.6639   2.9812   1.3168   2.9460   11.344   5.3055   14.171   6.0020 -2.827369 8.010815 
1 1 1   29   13    2 o   17.134   4.9090   3.1626   2.6263   3.6835   3.6337   2.5928   3.8001   17.732   6.9844   16.537   6.9002 1.194807 9.818077 
1 1 1   29   13    3 o   15.629   7.4953  -3.0097   6.7192  -3.0097   6.7192  ?   ?    15.629   7.4953  ?   ?       ?      ? 
1 1 1   29   13    4 o   26.698   5.8423   12.429   3.9744   4.6529   9.0626   14.281   4.4224   20.363   9.4176   33.033   6.9166 -12.67032 11.68467 
1 1 1   29   13    5 o   37.852   4.6953   17.997   3.4544   15.474   4.5792   21.329   5.2622   34.388   6.9014   41.316   6.3682 -6.928616 9.390588 
1 1 1   30    0    0 o   33.767   8.9271   17.588   7.9174   17.588   7.9174   17.588   7.9174   33.767   12.625   33.767   12.625 -0.000000 0.000000 
1 1 1   30    0    1 o   10.857   5.3441  -2.2828   5.5956  -2.2828   5.5956  -2.2828   5.5956   10.857   7.5577   10.857   7.5577 -0.000000 0.000000 
1 1 1   30    0    2 o   20.164   7.0398   7.6505   4.7710   7.6505   4.7710   7.6505   4.7710   20.164   9.9558   20.164   9.9558 -0.000000 0.000000 
1 1 1   30    0    3 o   10.116   5.1557  -6.2899   6.5019  -6.2899   6.5019  -6.2899   6.5019   10.116   7.2913   10.116   7.2913 -0.000000 0.000000 
1 1 1   30    0    4 o   37.559   5.1396   17.310   4.8832   17.310   4.8832   17.310   4.8832   37.559   7.2685   37.559   7.2685 -0.000000 0.000000 
1 1 1   30    0    5 o   18.332   7.8628   7.4481   7.3967   7.4481   7.3967   7.4481   7.3967   18.332   11.120   18.332   11.120 -0.000000 0.000000 
1 1 1   30    1    0 o   17.035   7.1981   5.7733   6.0163   5.7733   6.0163   5.7733   6.0163   17.035   10.180   17.035   10.180 -0.000000 0.000000 
1 1 1   30    1    1 o   17.560   5.4084   2.6228   3.5589   3.4389   4.5093   1.2749   5.7953   17.973   7.5092   17.146   7.7857 0.8274517 10.81686 
1 1 1   30    1    2 o   25.307   5.9207   10.550   4.0080   4.2610   7.5682   13.001   4.7249   19.949   8.9899   30.665   7.7070 -10.71600 11.84132 
1 1 1   30    1    3 o   15.537   5.0065   0.4294   3.3019   1.0434   3.9848  -0.9159   5.8982   15.197   6.7068   15.877   7.4350 -0.6800585 10.01301 
1 1 1   30    1    4 f   16.177   5.1452   1.1121   3.4515   1.0629   5.3797   1.1466   4.4996   16.557   7.5136   15.798   7.0312 0.7587957 10.29036 
1 1 1   30    1    5 o   15.828   5.2829  -2.2084   4.2491  -5.4486   5.4788   2.6817   6.7307   13.214   6.4374   18.441   8.3783 -5.226946 10.56581 
1 1 1   30    2    0 o   9.8908   4.9764  -4.1912   5.5016  -4.1912   5.5016  -4.1912   5.5016   9.8908   7.0377   9.8908   7.0377 -0.000000 0.000000 
1 1 1   30    2    1 o   14.201   4.5808  -0.3569   2.8858  -0.4232   4.3260  -0.3037   3.8736   14.464   6.6150   13.937   6.3384 0.5265799 9.161546 
1 1 1   30    2    2 o   19.817   6.0038   4.8135   4.2591   5.6980   6.0494   3.9440   5.9975   20.530   8.6433   19.104   8.3351 1.426037 12.00753 
1 1 1   30    2    3 o   16.230   4.9799   1.9226   2.9810   1.8798   3.9934   1.9765   4.4799   15.959   6.8801   16.500   7.2014 -0.5411186 9.959709 
1 1 1   30    2    4 o   16.263   5.3004  -0.0909   4.0765  -2.7578   5.8972   2.3499   5.6415   14.896   7.1146   17.629   7.8588 -2.732322 10.60089 
1 1 1   30    2    5 o   23.309   6.1561   8.0636   4.8838   14.882   6.2340  -2.7697   7.8581   30.044   9.3704   16.574   7.9866 13.46986 12.31215 
1 1 1   30    3    0 o   21.234   6.9511   8.1321   4.5786   8.1321   4.5786   8.1321   4.5786   21.234   9.8303   21.234   9.8303 -0.000000 0.000000 
1 1 1   30    3    1 o   19.389   6.0547   3.2209   4.4908   0.3513   5.6673   8.0636   7.3623   16.391   7.5276   22.387   9.4854 -5.996006 12.10941 
1 1 1   30    3    2 o   19.274   5.4286   4.7136   2.9965   4.9956   3.4549   3.8573   6.0201   19.552   6.9768   18.995   8.3187 0.5567322 10.85711 
1 1 1   30    3    3 o   19.568   5.3758   4.9507   3.1155   3.0613   4.5114   6.6733   4.3076   17.478   7.4164   21.657   7.7842 -4.179068 10.75154 
1 1 1   30    3    4 o   12.600   4.3740  -5.7608   3.5511  -8.0819   6.4280  -4.7413   4.2602   13.421   6.6174   11.778   5.7217 1.642923 8.748080 
1 1 1   30    4    0 o   40.959   3.6843   18.366   4.2974   18.366   4.2974   18.366   4.2974   40.959   5.2104   40.959   5.2104 -0.000000 0.000000 
1 1 1   30    4    1 o   21.489   5.7358   4.4160   2.9634   2.0505   3.3555   12.802   6.3178   15.477   6.4726   27.501   9.4711 -12.02415 11.47153 
1 1 1   30    4    2 o   21.932   5.9498   6.7445   3.4062   5.9002   4.0226   8.8836   6.4032   20.677   7.5133   23.188   9.2278 -2.510891 11.89962 
1 1 1   30    4    3 o   15.967   5.0719   0.4935   3.1503  -1.1750   3.8230   4.0236   5.5608   13.128   6.0888   18.806   8.1132 -5.678113 10.14386 
1 1 1   30    5    0 o   21.080   7.1606   8.3862   4.8934   8.3862   4.8934   8.3862   4.8934   21.080   10.127   21.080   10.127 -0.000000 0.000000 
1 1 1   30    5    1 o   15.582   4.7766   1.5115   2.7451   0.4643   3.6482   2.8782   4.1678   14.163   6.3166   17.001   7.1668 -2.838179 9.553139 
#END OF REFLECTIONS
