data_r5fkhsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5fkh 
_cell.length_a      62.4960 
_cell.length_b      62.4960 
_cell.length_c      155.0650 
_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   0.9793 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.650 
_diffrn_reflns.pdbx_d_res_low    57.965 
_diffrn_reflns.limit_h_max       23 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       16 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       58 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            9532 
_diffrn_reflns.pdbx_number_obs   9347 
# 
_entry.id   5fkh 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5fkh 
_symmetry.space_group_name_H-M   'P 43 21 2' 
_symmetry.Int_Tables_number      96 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'               
2 '-Y+1/2,  X+1/2,  Z+3/4'  
3 'Y,  X,  -Z'              
4 '-Y,  -X,  -Z+1/2'        
5 'X+1/2,  -Y+1/2,  -Z+1/4' 
6 '-X+1/2,  Y+1/2,  -Z+3/4' 
7 'Y+1/2,  -X+1/2,  Z+1/4'  
8 '-X,  -Y,  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   20 o  542.687   10.099  3470.25  128.895  3470.25  128.895  3470.25  128.895  542.687   10.099  542.687   10.099 0.000000 0.000000 
1 1 1    0    0   24 o  1451.98   25.487 24871.36  870.417 24871.36  870.417 24871.36  870.417  1451.98   25.487  1451.98   25.487 -0.000000 0.000000 
1 1 1    0    0   28 o  1791.84   31.398 37930.36  1323.27 37930.36  1323.27 37930.36  1323.27  1791.84   31.398  1791.84   31.398 0.000000 0.000000 
1 1 1    0    0   32 o   71.274   6.7285   61.377   11.056   61.377   11.056   61.377   11.056   71.274   6.7285   71.274   6.7285 -0.000000 0.000000 
1 1 1    0    0   36 o  747.551   13.552  6591.12  238.263  6591.12  238.263  6591.12  238.263  747.551   13.552  747.551   13.552 -0.000000 0.000000 
1 1 1    0    0   40 o  680.803   12.494  5468.14  200.048  5468.14  200.048  5468.14  200.048  680.803   12.494  680.803   12.494 0.000000 0.000000 
1 1 1    0    0   48 o  412.242   8.4331  2006.46   81.747  2006.46   81.747  2006.46   81.747  412.242   8.4331  412.242   8.4331 -0.000000 0.000000 
1 1 1    0    0   52 o   94.240   8.5950  107.871   18.700  107.871   18.700  107.871   18.700   94.240   8.5950   94.240   8.5950 -0.000000 0.000000 
1 1 1    0    0   56 o  359.810   7.8110  1558.07   66.079  1558.07   66.079  1558.07   66.079  359.810   7.8110  359.810   7.8110 0.000000 0.000000 
1 1 1    1    0    4 o  1011.21   12.620 12041.35  300.250 12041.35  300.250 12041.35  300.250  1011.21   12.620  1011.21   12.620 0.000000 0.000000 
1 1 1    1    0    5 o  817.495   10.304  7869.48  198.187  7869.48  198.187  7869.48  198.187  817.495   10.304  817.495   10.304 0.000000 0.000000 
1 1 1    1    0    6 o  2016.52   24.846 47911.57  1178.85 47911.57  1178.85 47911.57  1178.85  2016.52   24.846  2016.52   24.846 -0.000000 0.000000 
1 1 1    1    0    7 o  172.992   4.5995  352.938   18.698  352.938   18.698  352.938   18.698  172.992   4.5995  172.992   4.5995 0.000000 0.000000 
1 1 1    1    0    8 o  123.868   2.9323  180.872   8.5380  180.872   8.5380  180.872   8.5380  123.868   2.9323  123.868   2.9323 0.000000 0.000000 
1 1 1    1    0    9 o  971.773   17.220 11128.51  393.591 11128.51  393.591 11128.51  393.591  971.773   17.220  971.773   17.220 0.000000 0.000000 
1 1 1    1    0   10 o  839.721   10.579  8303.63  209.013  8303.63  209.013  8303.63  209.013  839.721   10.579  839.721   10.579 -0.000000 0.000000 
1 1 1    1    0   12 o  903.254   11.343  9608.42  241.057  9608.42  241.057  9608.42  241.057  903.254   11.343  903.254   11.343 -0.000000 0.000000 
1 1 1    1    0   13 o  768.689   7.9508  6957.03  143.814  6957.03  143.814  6957.03  143.814  768.689   7.9508  768.689   7.9508 0.000000 0.000000 
1 1 1    1    0   14 o  162.842   2.6738  312.325   10.242  312.325   10.242  312.325   10.242  162.842   2.6738  162.842   2.6738 0.000000 0.000000 
1 1 1    1    0   16 o  1097.37   11.169 14184.95  288.405 14184.95  288.405 14184.95  288.405  1097.37   11.169  1097.37   11.169 0.000000 0.000000 
1 1 1    1    0   17 o  366.249   4.2197  1579.39   36.364  1579.39   36.364  1579.39   36.364  366.249   4.2197  366.249   4.2197 -0.000000 0.000000 
1 1 1    1    0   18 o  298.320   3.6582  1047.90   25.678  1047.90   25.678  1047.90   25.678  298.320   3.6582  298.320   3.6582 0.000000 0.000000 
1 1 1    1    0   19 o  770.682   9.7851  6998.85  177.431  6998.85  177.431  6998.85  177.431  770.682   9.7851  770.682   9.7851 -0.000000 0.000000 
1 1 1    1    0   20 o  1616.38   16.355 30827.30  622.077 30827.30  622.077 30827.30  622.077  1616.38   16.355  1616.38   16.355 -0.000000 0.000000 
1 1 1    1    0   21 o  1213.65   12.334 17362.52  352.250 17362.52  352.250 17362.52  352.250  1213.65   12.334  1213.65   12.334 0.000000 0.000000 
1 1 1    1    0   22 o  1037.39   12.987 12689.83  316.995 12689.83  316.995 12689.83  316.995  1037.39   12.987  1037.39   12.987 0.000000 0.000000 
1 1 1    1    0   23 f  271.575   4.2884  868.748   27.396  868.748   27.396  868.748   27.396  271.575   4.2884  271.575   4.2884 0.000000 0.000000 
1 1 1    1    0   24 o  262.263   3.4377  809.961   21.212  809.961   21.212  809.961   21.212  262.263   3.4377  262.263   3.4377 -0.000000 0.000000 
1 1 1    1    0   25 o  388.761   4.4595  1779.67   40.793  1779.67   40.793  1779.67   40.793  388.761   4.4595  388.761   4.4595 -0.000000 0.000000 
1 1 1    1    0   26 o  431.965   5.9381  2197.96   60.348  2197.96   60.348  2197.96   60.348  431.965   5.9381  431.965   5.9381 0.000000 0.000000 
1 1 1    1    0   27 o   59.600   4.7543   42.606   6.5717   42.606   6.5717   42.606   6.5717   59.600   4.7543   59.600   4.7543 0.000000 0.000000 
1 1 1    1    0   28 o  296.530   3.7222  1035.45   25.969  1035.45   25.969  1035.45   25.969  296.530   3.7222  296.530   3.7222 0.000000 0.000000 
1 1 1    1    0   29 o  358.828   4.2237  1516.26   35.661  1516.26   35.661  1516.26   35.661  358.828   4.2237  358.828   4.2237 0.000000 0.000000 
1 1 1    1    0   30 o  396.162   4.5479  1848.27   42.394  1848.27   42.394  1848.27   42.394  396.162   4.5479  396.162   4.5479 -0.000000 0.000000 
1 1 1    1    0   31 o  868.282   8.9637  8886.74  183.142  8886.74  183.142  8886.74  183.142  868.282   8.9637  868.282   8.9637 0.000000 0.000000 
1 1 1    1    0   32 o  112.868   3.1175  150.289   8.2675  150.289   8.2675  150.289   8.2675  112.868   3.1175  112.868   3.1175 -0.000000 0.000000 
1 1 1    1    0   33 o  330.257   4.0261  1284.57   31.285  1284.57   31.285  1284.57   31.285  330.257   4.0261  330.257   4.0261 0.000000 0.000000 
1 1 1    1    0   34 o  244.237   3.4323  702.607   19.722  702.607   19.722  702.607   19.722  244.237   3.4323  244.237   3.4323 -0.000000 0.000000 
1 1 1    1    0   35 o   30.604   9.2683   13.684   5.8252   13.684   5.8252   13.684   5.8252   30.604   9.2683   30.604   9.2683 0.000000 0.000000 
1 1 1    1    0   36 o  349.682   4.2143  1440.32   34.674  1440.32   34.674  1440.32   34.674  349.682   4.2143  349.682   4.2143 -0.000000 0.000000 
1 1 1    1    0   37 o  142.969   3.3143  241.011   11.139  241.011   11.139  241.011   11.139  142.969   3.3143  142.969   3.3143 0.000000 0.000000 
1 1 1    1    0   38 o  769.820   6.9632  6986.40  126.144  6986.40  126.144  6986.40  126.144  769.820   6.9632  769.820   6.9632 -0.000000 0.000000 
1 1 1    1    0   39 o  531.113   5.0311  3323.38   62.879  3323.38   62.879  3323.38   62.879  531.113   5.0311  531.113   5.0311 0.000000 0.000000 
1 1 1    1    0   40 o  380.026   4.5247  1701.64   40.458  1701.64   40.458  1701.64   40.458  380.026   4.5247  380.026   4.5247 -0.000000 0.000000 
1 1 1    1    0   41 o  340.444   4.2355  1365.71   33.927  1365.71   33.927  1365.71   33.927  340.444   4.2355  340.444   4.2355 0.000000 0.000000 
1 1 1    1    0   42 o  241.992   3.2093  689.904   18.272  689.904   18.272  689.904   18.272  241.992   3.2093  241.992   3.2093 -0.000000 0.000000 
1 1 1    1    0   43 o  714.873   9.2680  6049.47  155.882  6049.47  155.882  6049.47  155.882  714.873   9.2680  714.873   9.2680 0.000000 0.000000 
1 1 1    1    0   44 f  294.970   4.8767  1026.46   33.836  1026.46   33.836  1026.46   33.836  294.970   4.8767  294.970   4.8767 0.000000 0.000000 
1 1 1    1    0   45 o   82.462   4.5903   80.890   8.8461   80.890   8.8461   80.890   8.8461   82.462   4.5903   82.462   4.5903 -0.000000 0.000000 
1 1 1    1    0   46 o  551.848   5.2324  3592.65   67.948  3592.65   67.948  3592.65   67.948  551.848   5.2324  551.848   5.2324 0.000000 0.000000 
1 1 1    1    0   47 o  216.834   3.7215  554.504   18.980  554.504   18.980  554.504   18.980  216.834   3.7215  216.834   3.7215 -0.000000 0.000000 
1 1 1    1    0   48 o  203.782   3.7436  489.982   17.942  489.982   17.942  489.982   17.942  203.782   3.7436  203.782   3.7436 -0.000000 0.000000 
1 1 1    1    0   49 o  362.125   3.8914  1547.36   33.159  1547.36   33.159  1547.36   33.159  362.125   3.8914  362.125   3.8914 0.000000 0.000000 
1 1 1    1    0   50 o  158.590   4.6507  298.107   17.326  298.107   17.326  298.107   17.326  158.590   4.6507  158.590   4.6507 0.000000 0.000000 
1 1 1    1    0   51 f   54.000   6.8789   36.394   8.3559   36.394   8.3559   36.394   8.3559   54.000   6.8789   54.000   6.8789 -0.000000 0.000000 
1 1 1    1    0   52 o   22.197   11.496   8.9859   7.7515   8.9859   7.7515   8.9859   7.7515   22.197   11.496   22.197   11.496 0.000000 0.000000 
1 1 1    1    0   53 o  181.107   3.2063  388.740   13.658  388.740   13.658  388.740   13.658  181.107   3.2063  181.107   3.2063 -0.000000 0.000000 
1 1 1    1    0   54 o   81.930   4.5166   81.032   8.6493   81.032   8.6493   81.032   8.6493   81.930   4.5166   81.930   4.5166 -0.000000 0.000000 
1 1 1    1    0   55 o   13.898   9.0438   0.5234   7.1357   0.5234   7.1357   0.5234   7.1357   13.898   9.0438   13.898   9.0438 -0.000000 0.000000 
1 1 1    1    0   56 f   14.644   9.3014   2.1823   6.9849   2.1823   6.9849   2.1823   6.9849   14.644   9.3014   14.644   9.3014 -0.000000 0.000000 
1 1 1    1    0   57 o  166.527   3.1220  332.395   12.227  332.395   12.227  332.395   12.227  166.527   3.1220  166.527   3.1220 -0.000000 0.000000 
1 1 1    1    0   58 o   31.283   10.481   17.100   6.8863   17.100   6.8863   17.100   6.8863   31.283   10.481   31.283   10.481 -0.000000 0.000000 
1 1 1    1    1    1 o  1346.11   16.669 21340.70  527.937 21340.70  527.937 21340.70  527.937  1346.11   16.669  1346.11   16.669 0.000000 0.000000 
1 1 1    1    1    3 o  173.108   3.2413  353.029   13.196  353.029   13.196  353.029   13.196  173.108   3.2413  173.108   3.2413 -0.000000 0.000000 
1 1 1    1    1    4 o  2250.74   27.705 59695.65  1467.17 59695.65  1467.17 59695.65  1467.17  2250.74   27.705  2250.74   27.705 -0.000000 0.000000 
1 1 1    1    1    6 o  1628.96   20.118 31257.04  771.064 31257.04  771.064 31257.04  771.064  1628.96   20.118  1628.96   20.118 0.000000 0.000000 
1 1 1    1    1    7 o  222.615   3.0007  583.535   15.716  583.535   15.716  583.535   15.716  222.615   3.0007  222.615   3.0007 -0.000000 0.000000 
1 1 1    1    1    8 o  892.992   7.9251  9387.51  166.542  9387.51  166.542  9387.51  166.542  892.992   7.9251  892.992   7.9251 -0.000000 0.000000 
1 1 1    1    1    9 o  1464.35   12.807 25246.95  441.329 25246.95  441.329 25246.95  441.329  1464.35   12.807  1464.35   12.807 -0.000000 0.000000 
1 1 1    1    1   10 o  931.982   8.2562 10225.41  181.075 10225.41  181.075 10225.41  181.075  931.982   8.2562  931.982   8.2562 -0.000000 0.000000 
1 1 1    1    1   11 o  1190.33   10.456 16681.71  292.890 16681.71  292.890 16681.71  292.890  1190.33   10.456  1190.33   10.456 0.000000 0.000000 
1 1 1    1    1   12 o  980.566   8.6719 11319.82  200.106 11319.82  200.106 11319.82  200.106  980.566   8.6719  980.566   8.6719 -0.000000 0.000000 
1 1 1    1    1   13 o  1203.73   10.572 17060.88  299.483 17060.88  299.483 17060.88  299.483  1203.73   10.572  1203.73   10.572 0.000000 0.000000 
1 1 1    1    1   14 o  2121.74   18.481 53048.52  922.782 53048.52  922.782 53048.52  922.782  2121.74   18.481  2121.74   18.481 -0.000000 0.000000 
1 1 1    1    1   15 o  1408.88   14.249 23385.85  472.391 23385.85  472.391 23385.85  472.391  1408.88   14.249  1408.88   14.249 -0.000000 0.000000 
1 1 1    1    1   16 o   53.794   2.5898   34.293   3.2617   34.293   3.2617   34.293   3.2617   53.794   2.5898   53.794   2.5898 0.000000 0.000000 
1 1 1    1    1   17 o  231.202   3.8503  629.655   20.939  629.655   20.939  629.655   20.939  231.202   3.8503  231.202   3.8503 -0.000000 0.000000 
1 1 1    1    1   18 o  1534.97   19.027 27818.61  687.159 27818.61  687.159 27818.61  687.159  1534.97   19.027  1534.97   19.027 0.000000 0.000000 
1 1 1    1    1   19 o  121.004   2.6537  172.572   7.5497  172.572   7.5497  172.572   7.5497  121.004   2.6537  121.004   2.6537 0.000000 0.000000 
1 1 1    1    1   20 o   62.521   3.1520   46.355   4.6114   46.355   4.6114   46.355   4.6114   62.521   3.1520   62.521   3.1520 0.000000 0.000000 
1 1 1    1    1   21 o  530.532   5.7111  3314.47   71.296  3314.47   71.296  3314.47   71.296  530.532   5.7111  530.532   5.7111 0.000000 0.000000 
1 1 1    1    1   22 o   51.737   4.5566   32.233   5.4497   32.233   5.4497   32.233   5.4497   51.737   4.5566   51.737   4.5566 0.000000 0.000000 
1 1 1    1    1   23 o  166.708   3.5081  327.531   13.751  327.531   13.751  327.531   13.751  166.708   3.5081  166.708   3.5081 0.000000 0.000000 
1 1 1    1    1   24 f  207.404   3.7614  506.803   18.348  506.803   18.348  506.803   18.348  207.404   3.7614  207.404   3.7614 0.000000 0.000000 
1 1 1    1    1   25 o   51.620   7.7633   33.430   8.8025   33.430   8.8025   33.430   8.8025   51.620   7.7633   51.620   7.7633 0.000000 0.000000 
1 1 1    1    1   26 o  672.311   12.266  5333.01  193.944  5333.01  193.944  5333.01  193.944  672.311   12.266  672.311   12.266 0.000000 0.000000 
1 1 1    1    1   27 o  137.357   3.4983  222.497   11.293  222.497   11.293  222.497   11.293  137.357   3.4983  137.357   3.4983 -0.000000 0.000000 
1 1 1    1    1   28 o  613.980   7.9778  4442.01  115.245  4442.01  115.245  4442.01  115.245  613.980   7.9778  613.980   7.9778 -0.000000 0.000000 
1 1 1    1    1   29 f  529.059   7.0124  3297.91   87.287  3297.91   87.287  3297.91   87.287  529.059   7.0124  529.059   7.0124 0.000000 0.000000 
1 1 1    1    1   30 o  997.394   12.535 11739.83  294.158 11739.83  294.158 11739.83  294.158  997.394   12.535  997.394   12.535 0.000000 0.000000 
1 1 1    1    1   31 o  256.435   4.2182  774.726   25.444  774.726   25.444  774.726   25.444  256.435   4.2182  256.435   4.2182 -0.000000 0.000000 
1 1 1    1    1   32 o  125.674   3.6143  186.373   10.671  186.373   10.671  186.373   10.671  125.674   3.6143  125.674   3.6143 0.000000 0.000000 
1 1 1    1    1   33 o  500.413   6.7110  2951.24   79.011  2951.24   79.011  2951.24   79.011  500.413   6.7110  500.413   6.7110 0.000000 0.000000 
1 1 1    1    1   34 f  266.207   4.3542  835.003   27.265  835.003   27.265  835.003   27.265  266.207   4.3542  266.207   4.3542 -0.000000 0.000000 
1 1 1    1    1   35 o  623.265   8.1208  4581.40  119.083  4581.40  119.083  4581.40  119.083  623.265   8.1208  623.265   8.1208 -0.000000 0.000000 
1 1 1    1    1   36 o  254.832   4.3000  765.268   25.774  765.268   25.774  765.268   25.774  254.832   4.3000  254.832   4.3000 -0.000000 0.000000 
1 1 1    1    1   37 o  1121.18   11.478 14855.10  302.831 14855.10  302.831 14855.10  302.831  1121.18   11.478  1121.18   11.478 0.000000 0.000000 
1 1 1    1    1   38 o  170.901   3.3208  344.229   13.346  344.229   13.346  344.229   13.346  170.901   3.3208  170.901   3.3208 0.000000 0.000000 
1 1 1    1    1   39 o   98.901   3.5833  115.614   8.3163  115.614   8.3163  115.614   8.3163   98.901   3.5833   98.901   3.5833 -0.000000 0.000000 
1 1 1    1    1   40 o  341.824   5.1739  1377.43   41.605  1377.43   41.605  1377.43   41.605  341.824   5.1739  341.824   5.1739 -0.000000 0.000000 
1 1 1    1    1   41 o  382.140   5.5718  1722.07   50.090  1722.07   50.090  1722.07   50.090  382.140   5.5718  382.140   5.5718 0.000000 0.000000 
1 1 1    1    1   42 o  425.389   4.2629  2132.30   42.671  2132.30   42.671  2132.30   42.671  425.389   4.2629  425.389   4.2629 -0.000000 0.000000 
1 1 1    1    1   43 o  246.684   3.2251  716.978   18.718  716.978   18.718  716.978   18.718  246.684   3.2251  246.684   3.2251 0.000000 0.000000 
1 1 1    1    1   44 o  178.887   3.1536  377.208   13.269  377.208   13.269  377.208   13.269  178.887   3.1536  178.887   3.1536 -0.000000 0.000000 
1 1 1    1    1   45 o   78.327   4.6969   73.093   8.5878   73.093   8.5878   73.093   8.5878   78.327   4.6969   78.327   4.6969 -0.000000 0.000000 
1 1 1    1    1   46 o   25.030   11.901   10.922   7.9957   10.922   7.9957   10.922   7.9957   25.030   11.901   25.030   11.901 -0.000000 0.000000 
1 1 1    1    1   47 o  134.129   5.0878  213.139   16.009  213.139   16.009  213.139   16.009  134.129   5.0878  134.129   5.0878 -0.000000 0.000000 
1 1 1    1    1   48 o  368.936   5.5813  1608.73   48.440  1608.73   48.440  1608.73   48.440  368.936   5.5813  368.936   5.5813 0.000000 0.000000 
1 1 1    1    1   49 o   93.162   4.3168  103.093   9.4194  103.093   9.4194  103.093   9.4194   93.162   4.3168   93.162   4.3168 -0.000000 0.000000 
1 1 1    1    1   50 o   31.591   11.558   15.952   7.9278   15.952   7.9278   15.952   7.9278   31.591   11.558   31.591   11.558 -0.000000 0.000000 
1 1 1    1    1   51 o   82.846   4.5080   81.980   8.7308   81.980   8.7308   81.980   8.7308   82.846   4.5080   82.846   4.5080 -0.000000 0.000000 
1 1 1    1    1   52 o   15.069   9.6508   0.8377   7.7123   0.8377   7.7123   0.8377   7.7123   15.069   9.6508   15.069   9.6508 0.000000 0.000000 
1 1 1    1    1   53 f  110.225   3.7208  144.673   9.6282  144.673   9.6282  144.673   9.6282  110.225   3.7208  110.225   3.7208 0.000000 0.000000 
1 1 1    1    1   54 o   59.023   6.0428   43.475   8.1930   43.475   8.1930   43.475   8.1930   59.023   6.0428   59.023   6.0428 0.000000 0.000000 
1 1 1    1    1   55 o   71.207   5.0360   62.217   8.3433   62.217   8.3433   62.217   8.3433   71.207   5.0360   71.207   5.0360 0.000000 0.000000 
1 1 1    1    1   56 o  139.549   3.2933  233.110   10.803  233.110   10.803  233.110   10.803  139.549   3.2933  139.549   3.2933 -0.000000 0.000000 
1 1 1    1    1   57 o  117.793   3.4622  167.255   9.5800  167.255   9.5800  167.255   9.5800  117.793   3.4622  117.793   3.4622 0.000000 0.000000 
1 1 1    1    1   58 o   14.887   9.3158   3.6030   6.7233   3.6030   6.7233   3.6030   6.7233   14.887   9.3158   14.887   9.3158 0.000000 0.000000 
1 1 1    2    0    4 o  2186.08   38.156 56389.06  1961.88 56389.06  1961.88 56389.06  1961.88  2186.08   38.156  2186.08   38.156 0.000000 0.000000 
1 1 1    2    0    5 o  2144.26   37.505 54251.87  1891.54 54251.87  1891.54 54251.87  1891.54  2144.26   37.505  2144.26   37.505 0.000000 0.000000 
1 1 1    2    0    7 o  1406.00   24.629 23304.41  814.491 23304.41  814.491 23304.41  814.491  1406.00   24.629  1406.00   24.629 -0.000000 0.000000 
1 1 1    2    0    8 o  1455.66   18.010 24959.70  616.838 24959.70  616.838 24959.70  616.838  1455.66   18.010  1455.66   18.010 -0.000000 0.000000 
1 1 1    2    0   10 o   45.293   3.3901   24.546   3.5675   24.546   3.5675   24.546   3.5675   45.293   3.3901   45.293   3.3901 0.000000 0.000000 
1 1 1    2    0   11 o  693.119   8.8486  5657.31  144.302  5657.31  144.302  5657.31  144.302  693.119   8.8486  693.119   8.8486 -0.000000 0.000000 
1 1 1    2    0   12 o  413.245   4.6175  2010.55   44.900  2010.55   44.900  2010.55   44.900  413.245   4.6175  413.245   4.6175 -0.000000 0.000000 
1 1 1    2    0   14 o  879.159   9.0345  9101.46  186.901  9101.46  186.901  9101.46  186.901  879.159   9.0345  879.159   9.0345 -0.000000 0.000000 
1 1 1    2    0   15 f  186.125   2.8138  407.978   12.320  407.978   12.320  407.978   12.320  186.125   2.8138  186.125   2.8138 0.000000 0.000000 
1 1 1    2    0   16 o  395.348   4.4679  1840.31   41.563  1840.31   41.563  1840.31   41.563  395.348   4.4679  395.348   4.4679 -0.000000 0.000000 
1 1 1    2    0   17 o  668.735   6.9992  5266.41  110.139  5266.41  110.139  5266.41  110.139  668.735   6.9992  668.735   6.9992 0.000000 0.000000 
1 1 1    2    0   18 o  247.421   3.2599  720.863   18.977  720.863   18.977  720.863   18.977  247.421   3.2599  247.421   3.2599 -0.000000 0.000000 
1 1 1    2    0   19 o  273.448   4.2401  880.734   27.275  880.734   27.275  880.734   27.275  273.448   4.2401  273.448   4.2401 -0.000000 0.000000 
1 1 1    2    0   20 o  637.334   11.617  4790.57  174.127  4790.57  174.127  4790.57  174.127  637.334   11.617  637.334   11.617 -0.000000 0.000000 
1 1 1    2    0   21 o  1160.81   11.815 15882.05  322.741 15882.05  322.741 15882.05  322.741  1160.81   11.815  1160.81   11.815 -0.000000 0.000000 
1 1 1    2    0   22 o  1239.18   12.595 18102.39  367.259 18102.39  367.259 18102.39  367.259  1239.18   12.595  1239.18   12.595 0.000000 0.000000 
1 1 1    2    0   23 o  338.473   3.4825  1348.81   27.737  1348.81   27.737  1348.81   27.737  338.473   3.4825  338.473   3.4825 0.000000 0.000000 
1 1 1    2    0   24 o  313.976   3.3163  1160.65   24.501  1160.65   24.501  1160.65   24.501  313.976   3.3163  313.976   3.3163 -0.000000 0.000000 
1 1 1    2    0   25 o  426.907   4.1482  2145.76   41.672  2145.76   41.672  2145.76   41.672  426.907   4.1482  426.907   4.1482 0.000000 0.000000 
1 1 1    2    0   26 o  519.975   4.8781  3183.51   59.688  3183.51   59.688  3183.51   59.688  519.975   4.8781  519.975   4.8781 0.000000 0.000000 
1 1 1    2    0   27 o  406.250   3.9975  1943.16   38.215  1943.16   38.215  1943.16   38.215  406.250   3.9975  406.250   3.9975 -0.000000 0.000000 
1 1 1    2    0   28 o  866.478   7.7370  8844.18  157.761  8844.18  157.761  8844.18  157.761  866.478   7.7370  866.478   7.7370 0.000000 0.000000 
1 1 1    2    0   29 o  235.984   3.3350  655.856   18.515  655.856   18.515  655.856   18.515  235.984   3.3350  235.984   3.3350 -0.000000 0.000000 
1 1 1    2    0   30 o  594.493   7.7857  4165.15  108.898  4165.15  108.898  4165.15  108.898  594.493   7.7857  594.493   7.7857 -0.000000 0.000000 
1 1 1    2    0   31 o  137.097   2.6095  221.460   8.4134  221.460   8.4134  221.460   8.4134  137.097   2.6095  137.097   2.6095 -0.000000 0.000000 
1 1 1    2    0   32 o  393.723   4.5389  1825.73   42.049  1825.73   42.049  1825.73   42.049  393.723   4.5389  393.723   4.5389 0.000000 0.000000 
1 1 1    2    0   33 o  549.443   5.9293  3556.57   76.658  3556.57   76.658  3556.57   76.658  549.443   5.9293  549.443   5.9293 -0.000000 0.000000 
1 1 1    2    0   34 o  326.680   4.0019  1256.95   30.760  1256.95   30.760  1256.95   30.760  326.680   4.0019  326.680   4.0019 0.000000 0.000000 
1 1 1    2    0   35 o  253.929   3.5110  759.494   20.975  759.494   20.975  759.494   20.975  253.929   3.5110  253.929   3.5110 0.000000 0.000000 
1 1 1    2    0   36 o   44.760   7.8374   25.670   7.4994   25.670   7.4994   25.670   7.4994   44.760   7.8374   44.760   7.8374 0.000000 0.000000 
1 1 1    2    0   37 o  106.536   6.0972  135.023   15.174  135.023   15.174  135.023   15.174  106.536   6.0972  106.536   6.0972 -0.000000 0.000000 
1 1 1    2    0   38 o  686.328   7.2403  5554.46  116.929  5554.46  116.929  5554.46  116.929  686.328   7.2403  686.328   7.2403 -0.000000 0.000000 
1 1 1    2    0   39 o  120.619   4.5166  172.057   12.782  172.057   12.782  172.057   12.782  120.619   4.5166  120.619   4.5166 -0.000000 0.000000 
1 1 1    2    0   40 o   17.104   10.270   3.4739   7.4378   3.4739   7.4378   3.4739   7.4378   17.104   10.270   17.104   10.270 0.000000 0.000000 
1 1 1    2    0   41 o   81.810   4.7156   79.627   9.0110   79.627   9.0110   79.627   9.0110   81.810   4.7156   81.810   4.7156 -0.000000 0.000000 
1 1 1    2    0   42 o  302.795   3.9701  1080.49   28.283  1080.49   28.283  1080.49   28.283  302.795   3.9701  302.795   3.9701 -0.000000 0.000000 
1 1 1    2    0   43 o  230.819   4.4523  628.485   24.168  628.485   24.168  628.485   24.168  230.819   4.4523  230.819   4.4523 -0.000000 0.000000 
1 1 1    2    0   44 o  206.813   4.3851  504.714   21.324  504.714   21.324  504.714   21.324  206.813   4.3851  206.813   4.3851 0.000000 0.000000 
1 1 1    2    0   45 o   63.986   6.1816   49.650   9.1102   49.650   9.1102   49.650   9.1102   63.986   6.1816   63.986   6.1816 -0.000000 0.000000 
1 1 1    2    0   46 o  105.236   4.2485  131.156   10.484  131.156   10.484  131.156   10.484  105.236   4.2485  105.236   4.2485 0.000000 0.000000 
1 1 1    2    0   47 o  109.080   5.2378  141.353   13.377  141.353   13.377  141.353   13.377  109.080   5.2378  109.080   5.2378 0.000000 0.000000 
1 1 1    2    0   48 o   42.622   10.390   25.039   9.0308   25.039   9.0308   25.039   9.0308   42.622   10.390   42.622   10.390 -0.000000 0.000000 
1 1 1    2    0   49 o  156.654   3.3789  289.742   12.445  289.742   12.445  289.742   12.445  156.654   3.3789  156.654   3.3789 -0.000000 0.000000 
1 1 1    2    0   50 o  355.703   5.4482  1500.03   45.589  1500.03   45.589  1500.03   45.589  355.703   5.4482  355.703   5.4482 0.000000 0.000000 
1 1 1    2    0   51 o  138.469   4.1102  227.451   13.369  227.451   13.369  227.451   13.369  138.469   4.1102  138.469   4.1102 0.000000 0.000000 
1 1 1    2    0   52 o   79.046   5.6545   75.689   10.396   75.689   10.396   75.689   10.396   79.046   5.6545   79.046   5.6545 -0.000000 0.000000 
1 1 1    2    0   53 o   77.044   5.3391   72.095   9.5749   72.095   9.5749   72.095   9.5749   77.044   5.3391   77.044   5.3391 0.000000 0.000000 
1 1 1    2    0   54 o  169.638   3.2135  342.064   12.820  342.064   12.820  342.064   12.820  169.638   3.2135  169.638   3.2135 0.000000 0.000000 
1 1 1    2    0   55 f  142.610   3.2611  242.645   10.933  242.645   10.933  242.645   10.933  142.610   3.2611  142.610   3.2611 0.000000 0.000000 
1 1 1    2    0   56 o   20.638   10.767   8.7354   6.8379   8.7354   6.8379   8.7354   6.8379   20.638   10.767   20.638   10.767 0.000000 0.000000 
1 1 1    2    0   57 o   10.037   7.1160  -7.3420   7.0370  -7.3420   7.0370  -7.3420   7.0370   10.037   7.1160   10.037   7.1160 0.000000 0.000000 
1 1 1    2    0   58 o   21.665   11.184   10.728   7.3197   10.728   7.3197   10.728   7.3197   21.665   11.184   21.665   11.184 0.000000 0.000000 
1 1 1    2    1    0 o  908.016   11.388  9708.95  243.288  9708.95  243.288  9708.95  243.288  908.016   11.388  908.016   11.388 0.000000 0.000000 
1 1 1    2    1    1 o  2041.22   17.768 49069.62  853.655 46905.96  1118.75 52085.14  1320.74  1995.12   23.824  2102.03   26.695 -106.9102 35.78009 
1 1 1    2    1    2 o  2509.77   25.393 74240.92  1500.02 109348.60  4343.43 69486.63  1598.36  3035.04   60.802  2427.69   27.973 607.3589 66.92846 
1 1 1    2    1    3 o  2685.53   33.049 85095.13  2089.00   0.0000   0.0000 85095.13  2089.00  ?   ?   2685.53   33.049 0.000000 33.04922 
1 1 1    2    1    4 o  1286.55   13.021 19487.13  394.280 20005.30  710.700 19256.74  473.895  1302.96   23.174  1278.80   15.745 24.16272 28.01686 
1 1 1    2    1    5 o  1046.31   9.2367 12886.24  227.469 14620.54  384.828 11954.89  282.009  1114.32   14.673  1007.72   11.890 106.5984 18.88542 
1 1 1    2    1    6 o  1245.20   15.474 18258.26  453.498 20542.91  759.747 16993.68  565.240  1320.21   24.450  1201.06   19.995 119.1481 31.58495 
1 1 1    2    1    7 o  1276.93   12.931 19197.33  388.643 17854.31  594.961 20196.94  513.288  1231.04   20.534  1309.56   16.653 -78.52283 26.43785 
1 1 1    2    1    9 o  716.078   6.4487  6035.20  108.687  5851.96  146.544  6259.21  162.033  705.085   8.8304  729.194   9.4409 -24.10883 12.92700 
1 1 1    2    1   10 f  621.018   4.6204  4538.96   67.535  4421.75   91.812  4677.15   99.691  612.928   6.3642  630.375   6.7191 -17.44794 9.254698 
1 1 1    2    1   11 o  883.893   6.4134  9195.61  133.423  9468.66  197.108  8964.70  181.265  896.843   9.3377  872.665   8.8251 24.17841 12.84815 
1 1 1    2    1   12 o  895.082   6.0091  9429.96  126.595  9579.11  171.526  9251.51  187.620  902.076   8.0787  886.486   8.9921 15.58960 12.08813 
1 1 1    2    1   13 o  614.894   4.5820  4450.05   66.313  4645.95  122.051  4368.00   78.989  628.206   8.2545  609.184   5.5090 19.02185 9.924026 
1 1 1    2    1   14 o  723.382   4.9200  6159.13   83.768  6132.67  127.132  6179.43  111.360  721.754   7.4837  724.531   6.5302 -2.777161 9.932241 
1 1 1    2    1   15 o  644.107   5.2384  4883.45   79.416  4922.77   89.920  4744.04  169.318  646.676   5.9078  634.595   11.336 12.08142 12.78309 
1 1 1    2    1   16 o  761.306   5.5782  6822.87   99.954  7159.97  131.186  6356.33  154.330  779.811   7.1474  734.643   8.9254 45.16821 11.43455 
1 1 1    2    1   17 o  766.235   5.6135  6911.89  101.237  7186.56  185.751  6795.83  120.747  780.997   10.105  759.714   6.7527 21.28278 12.15359 
1 1 1    2    1   18 o  533.169   3.7475  3345.99   47.028  3234.14   68.347  3446.56   64.810  524.127   5.5404  541.082   5.0890 -16.95581 7.522851 
1 1 1    2    1   20 o  996.750   7.2024 11699.64  168.970 12109.33  251.665 11363.37  228.002  1013.67   10.548  982.040   9.8642 31.63190 14.44187 
1 1 1    2    1   21 o  696.920   5.1443  5717.74   84.383  5774.55  121.100  5664.13  117.646  700.254   7.3475  693.535   7.2071 6.718628 10.29218 
1 1 1    2    1   22 o  372.195   3.3337  1630.49   29.204  1719.90   49.062  1581.42   36.345  382.220   5.4536  366.538   4.2128 15.68274 6.891310 
1 1 1    2    1   23 o  465.864   3.9858  2554.57   43.704  2926.17   81.747  2405.85   51.715  498.498   6.9673  452.079   4.8602 46.41913 8.494973 
1 1 1    2    1   24 o  818.576   6.5511  7889.72  126.217  7872.10  162.328  7916.67  200.718  817.521   8.4362  819.648   10.404 -2.126404 13.39476 
1 1 1    2    1   25 o  423.713   3.6868  2113.16   36.768  2135.03   47.975  2082.03   57.236  425.876   4.7862  420.530   5.7827 5.346558 7.506466 
1 1 1    2    1   26 o  295.228   3.7290  1025.91   25.912  1175.77   51.134  974.128   30.056  315.991   6.8753  287.671   4.4391 28.31961 8.183810 
1 1 1    2    1   27 o  728.201   5.3676  6242.80   91.998  6293.72  131.608  6194.14  128.652  731.027   7.6489  725.228   7.5370 5.798767 10.73835 
1 1 1    2    1   28 o  378.349   3.0966  1684.84   27.576  1642.17   37.636  1734.29   40.519  373.507   4.2811  383.835   4.4851 -10.32816 6.200343 
1 1 1    2    1   29 o  272.778   2.7585  875.755   17.711  841.927   26.880  901.705   23.543  267.439   4.2703  276.780   3.6140 -9.341492 5.594324 
1 1 1    2    1   30 o  488.168   4.1507  2805.21   47.691  2712.61   71.901  2877.95   63.727  479.961   6.3648  494.410   5.4763 -14.44922 8.396460 
1 1 1    2    1   31 o  343.694   2.9073  1390.33   23.519  1415.41   33.819  1366.84   32.728  346.757   4.1437  340.757   4.0807 5.999207 5.815710 
1 1 1    2    1   32 o   69.902   2.7764   57.510   4.5679   70.508   6.0607   40.418   6.9502   77.396   3.3270   58.369   5.1106 19.02778 6.098117 
1 1 1    2    1   33 o  272.770   3.0898  875.751   19.837  876.677   27.952  874.812   28.157  272.892   4.3518  272.601   4.3885 0.2910767 6.180389 
1 1 1    2    1   34 o  246.813   2.9536  717.003   17.158  689.131   23.257  750.293   25.417  241.951   4.0840  252.456   4.2775 -10.50490 5.914039 
1 1 1    2    1   35 o  115.960   2.7152  158.268   7.4108  144.169   9.9769  175.623   11.069  110.667   3.8303  122.144   3.8502 -11.47726 5.430935 
1 1 1    2    1   36 o  405.371   4.0212  1934.45   38.367  1892.99   52.706  1981.18   55.957  400.945   5.5850  410.169   5.7962 -9.224396 8.049157 
1 1 1    2    1   37 o  726.587   6.5821  6218.12  112.565  6166.92  157.158  6272.06  161.304  723.295   9.2315  729.412   9.3956 -6.117859 13.17190 
1 1 1    2    1   38 o  269.429   2.8358  854.423   17.983  920.666   30.117  817.719   22.418  279.643   4.5757  263.565   3.6138 16.07758 5.830651 
1 1 1    2    1   39 o  1100.46   8.7087 14273.56  225.566 14101.86  349.911 14395.65  295.056  1092.61   13.606  1104.56   11.349 -11.95142 17.71836 
1 1 1    2    1   40 o  407.741   3.6696  1957.09   35.216  2041.38   58.663  1909.60   44.033  416.328   5.9866  402.728   4.6454 13.60013 7.577565 
1 1 1    2    1   41 o  668.769   5.0064  5266.59   78.805  5093.00  105.951  5481.53  117.896  657.484   6.8466  682.044   7.3441 -24.56055 10.04053 
1 1 1    2    1   42 o  159.875   2.7876  300.862   10.490  287.849   16.814  309.154   13.421  156.352   4.5691  162.053   3.5188 -5.701233 5.767022 
1 1 1    2    1   43 o  239.283   2.5793  673.939   14.527  694.053   21.078  655.744   20.048  242.803   3.6884  236.009   3.6090 6.794205 5.160352 
1 1 1    2    1   44 o  231.871   2.8200  632.864   15.390  632.434   19.786  633.523   24.489  231.775   3.6270  231.951   4.4856 -0.1760254 5.768539 
1 1 1    2    1   45 o  207.726   2.5247  507.898   12.344  484.424   16.984  534.175   17.970  202.850   3.5574  213.012   3.5842 -10.16154 5.049919 
1 1 1    2    1   46 o  189.334   2.8092  421.962   12.519  424.729   16.050  417.663   20.005  189.940   3.5901  188.333   4.5129 1.606903 5.766710 
1 1 1    2    1   47 o  146.969   3.8848  254.317   13.438  275.987   17.007  218.298   21.926  153.085   4.7200  135.922   6.8761 17.16344 8.340217 
1 1 1    2    1   48 o  328.664   3.0199  1271.65   23.361  1232.49   27.754  1366.80   43.267  323.539   3.6446  340.612   5.3970 -17.07291 6.512311 
1 1 1    2    1   49 o  152.707   2.3805  274.504   8.5559  296.751   12.406  254.324   11.815  158.755   3.3202  146.966   3.4157 11.78859 4.763485 
1 1 1    2    1   50 o  159.025   2.3236  297.705   8.6969  301.789   12.396  293.746   12.205  160.086   3.2899  157.938   3.2832 2.147476 4.647878 
1 1 1    2    1   51 o  100.050   3.3280  117.903   7.8369  110.254   11.546  124.438   10.672   96.561   5.0983  102.752   4.4126 -6.191154 6.742640 
1 1 1    2    1   52 o   28.845   8.7292   9.9248   6.4335   13.206   9.5624   7.2112   8.6958   33.637   10.719   27.639   10.168 5.997952 14.77427 
1 1 1    2    1   53 o  165.761   2.6093  323.642   10.180  326.161   14.129  320.924   14.681  166.338   3.6089  164.984   3.7806 1.354309 5.226595 
1 1 1    2    1   54 o  121.925   2.5202  175.124   7.2321  157.594   9.9515  194.746   10.528  115.596   3.6576  128.514   3.4807 -12.91824 5.049121 
1 1 1    2    1   55 o   46.577   4.9448   25.937   5.3380   30.470   7.5422   21.388   7.5558   50.264   6.5294   41.695   7.9901 8.568729 10.31866 
1 1 1    2    1   56 o   72.621   3.2719   62.215   5.5926   65.819   7.9493   58.684   7.8697   74.472   4.5570   70.272   4.7866 4.200256 6.608884 
1 1 1    2    1   57 o  119.095   2.7337  167.245   7.6628  176.655   10.697  157.327   10.982  122.298   3.7163  115.376   4.0441 6.922501 5.492328 
1 1 1    2    1   58 o  124.425   2.8372  182.632   8.3090  192.207   12.322  174.647   11.252  127.477   4.1068  121.539   3.9334 5.937195 5.686631 
1 1 1    2    2    2 f  910.914   11.429  9771.15  244.950  9771.15  244.950  9771.15  244.950  910.914   11.429  910.914   11.429 -0.000000 0.000000 
1 1 1    2    2    3 o  790.344   9.9951  7355.48  185.863  7355.48  185.863  7355.48  185.863  790.344   9.9951  790.344   9.9951 0.000000 0.000000 
1 1 1    2    2    4 o  666.406   8.5397  5229.36  133.896  5229.36  133.896  5229.36  133.896  666.406   8.5397  666.406   8.5397 -0.000000 0.000000 
1 1 1    2    2    5 o  883.135   11.103  9184.33  230.713  9184.33  230.713  9184.33  230.713  883.135   11.103  883.135   11.103 0.000000 0.000000 
1 1 1    2    2    6 o   79.966   2.9602   75.564   5.5542   75.564   5.5542   75.564   5.5542   79.966   2.9602   79.966   2.9602 0.000000 0.000000 
1 1 1    2    2    7 o  508.296   6.7137  3042.32   80.289  3042.32   80.289  3042.32   80.289  508.296   6.7137  508.296   6.7137 -0.000000 0.000000 
1 1 1    2    2    8 o  459.013   6.1622  2481.00   66.547  2481.00   66.547  2481.00   66.547  459.013   6.1622  459.013   6.1622 0.000000 0.000000 
1 1 1    2    2    9 f  1295.86   16.080 19780.53  490.276 19780.53  490.276 19780.53  490.276  1295.86   16.080  1295.86   16.080 0.000000 0.000000 
1 1 1    2    2   10 o  1120.01   13.959 14775.06  367.844 14775.06  367.844 14775.06  367.844  1120.01   13.959  1120.01   13.959 0.000000 0.000000 
1 1 1    2    2   11 o   27.333   6.2346   10.048   3.4950   10.048   3.4950   10.048   3.4950   27.333   6.2346   27.333   6.2346 0.000000 0.000000 
1 1 1    2    2   12 o  1039.06   18.382 12729.80  449.236 12729.80  449.236 12729.80  449.236  1039.06   18.382  1039.06   18.382 -0.000000 0.000000 
1 1 1    2    2   13 o  1601.34   28.085 30287.27  1057.78 30287.27  1057.78 30287.27  1057.78  1601.34   28.085  1601.34   28.085 -0.000000 0.000000 
1 1 1    2    2   14 o  434.069   5.9090  2218.91   60.345  2218.91   60.345  2218.91   60.345  434.069   5.9090  434.069   5.9090 0.000000 0.000000 
1 1 1    2    2   17 o  145.344   2.3041  248.801   7.8776  248.801   7.8776  248.801   7.8776  145.344   2.3041  145.344   2.3041 -0.000000 0.000000 
1 1 1    2    2   18 o  490.312   4.6227  2830.46   53.337  2830.46   53.337  2830.46   53.337  490.312   4.6227  490.312   4.6227 -0.000000 0.000000 
1 1 1    2    2   19 o  153.422   2.3690  277.218   8.5498  277.218   8.5498  277.218   8.5498  153.422   2.3690  153.422   2.3690 -0.000000 0.000000 
1 1 1    2    2   21 o  1105.94   9.7536 14409.50  253.843 14409.50  253.843 14409.50  253.843  1105.94   9.7536  1105.94   9.7536 0.000000 0.000000 
1 1 1    2    2   22 o   49.272   3.3336   28.963   3.8253   28.963   3.8253   28.963   3.8253   49.272   3.3336   49.272   3.3336 0.000000 0.000000 
1 1 1    2    2   23 o  428.260   4.1483  2159.36   41.805  2159.36   41.805  2159.36   41.805  428.260   4.1483  428.260   4.1483 -0.000000 0.000000 
1 1 1    2    2   24 f  526.664   4.9242  3265.89   61.029  3265.89   61.029  3265.89   61.029  526.664   4.9242  526.664   4.9242 0.000000 0.000000 
1 1 1    2    2   25 o   67.223   2.9379   53.489   4.6281   53.489   4.6281   53.489   4.6281   67.223   2.9379   67.223   2.9379 -0.000000 0.000000 
1 1 1    2    2   26 o  388.751   7.8076  1781.86   71.374  1781.86   71.374  1781.86   71.374  388.751   7.8076  388.751   7.8076 0.000000 0.000000 
1 1 1    2    2   27 o  383.022   5.4487  1728.14   49.098  1728.14   49.098  1728.14   49.098  383.022   5.4487  383.022   5.4487 -0.000000 0.000000 
1 1 1    2    2   28 o  309.900   4.7081  1131.32   34.323  1131.32   34.323  1131.32   34.323  309.900   4.7081  309.900   4.7081 -0.000000 0.000000 
1 1 1    2    2   29 o  122.384   3.0555  176.617   8.7890  176.617   8.7890  176.617   8.7890  122.384   3.0555  122.384   3.0555 0.000000 0.000000 
1 1 1    2    2   30 o  369.420   5.3160  1607.75   46.201  1607.75   46.201  1607.75   46.201  369.420   5.3160  369.420   5.3160 -0.000000 0.000000 
1 1 1    2    2   31 o   51.306   4.3167   31.640   5.1278   31.640   5.1278   31.640   5.1278   51.306   4.3167   51.306   4.3167 -0.000000 0.000000 
1 1 1    2    2   32 o  281.330   3.6250  932.130   23.994  932.130   23.994  932.130   23.994  281.330   3.6250  281.330   3.6250 -0.000000 0.000000 
1 1 1    2    2   33 o   78.902   4.1611   73.900   7.6785   73.900   7.6785   73.900   7.6785   78.902   4.1611   78.902   4.1611 -0.000000 0.000000 
1 1 1    2    2   34 o  397.424   5.6000  1861.27   52.359  1861.27   52.359  1861.27   52.359  397.424   5.6000  397.424   5.6000 0.000000 0.000000 
1 1 1    2    2   35 o  274.891   4.4335  890.427   28.668  890.427   28.668  890.427   28.668  274.891   4.4335  274.891   4.4335 0.000000 0.000000 
1 1 1    2    2   36 f  382.109   7.6661  1723.19   68.883  1723.19   68.883  1723.19   68.883  382.109   7.6661  382.109   7.6661 0.000000 0.000000 
1 1 1    2    2   37 o  151.546   3.9015  270.935   13.896  270.935   13.896  270.935   13.896  151.546   3.9015  151.546   3.9015 -0.000000 0.000000 
1 1 1    2    2   38 o  379.145   5.4478  1694.39   48.593  1694.39   48.593  1694.39   48.593  379.145   5.4478  379.145   5.4478 -0.000000 0.000000 
1 1 1    2    2   39 o   77.854   5.1801   72.342   9.3958   72.342   9.3958   72.342   9.3958   77.854   5.1801   77.854   5.1801 -0.000000 0.000000 
1 1 1    2    2   40 o  191.438   4.0410  432.160   18.190  432.160   18.190  432.160   18.190  191.438   4.0410  191.438   4.0410 0.000000 0.000000 
1 1 1    2    2   41 o  393.070   5.6265  1822.21   52.030  1822.21   52.030  1822.21   52.030  393.070   5.6265  393.070   5.6265 -0.000000 0.000000 
1 1 1    2    2   42 o   98.912   4.6646  116.049   10.804  116.049   10.804  116.049   10.804   98.912   4.6646   98.912   4.6646 0.000000 0.000000 
1 1 1    2    2   43 o  392.306   5.6328  1816.12   51.987  1816.12   51.987  1816.12   51.987  392.306   5.6328  392.306   5.6328 -0.000000 0.000000 
1 1 1    2    2   44 o  317.606   4.9275  1190.05   36.815  1190.05   36.815  1190.05   36.815  317.606   4.9275  317.606   4.9275 0.000000 0.000000 
1 1 1    2    2   45 o  103.125   4.8596  126.208   11.736  126.208   11.736  126.208   11.736  103.125   4.8596  103.125   4.8596 -0.000000 0.000000 
1 1 1    2    2   46 o  293.345   4.7528  1015.41   32.796  1015.41   32.796  1015.41   32.796  293.345   4.7528  293.345   4.7528 0.000000 0.000000 
1 1 1    2    2   47 o  122.005   4.6672  176.323   13.358  176.323   13.358  176.323   13.358  122.005   4.6672  122.005   4.6672 -0.000000 0.000000 
1 1 1    2    2   48 o   59.717   6.6468   43.730   9.0463   43.730   9.0463   43.730   9.0463   59.717   6.6468   59.717   6.6468 0.000000 0.000000 
1 1 1    2    2   49 o  116.085   4.0514  159.623   11.039  159.623   11.039  159.623   11.039  116.085   4.0514  116.085   4.0514 0.000000 0.000000 
1 1 1    2    2   50 o  195.160   4.7348  451.486   21.720  451.486   21.720  451.486   21.720  195.160   4.7348  195.160   4.7348 -0.000000 0.000000 
1 1 1    2    2   51 o  169.403   4.8019  341.224   19.111  341.224   19.111  341.224   19.111  169.403   4.8019  169.403   4.8019 -0.000000 0.000000 
1 1 1    2    2   52 o   17.882   10.429   5.0050   7.2783   5.0050   7.2783   5.0050   7.2783   17.882   10.429   17.882   10.429 0.000000 0.000000 
1 1 1    2    2   53 o   33.834   12.938   19.677   9.7211   19.677   9.7211   19.677   9.7211   33.834   12.938   33.834   12.938 0.000000 0.000000 
1 1 1    2    2   54 o   21.965   11.144   9.3480   7.1953   9.3480   7.1953   9.3480   7.1953   21.965   11.144   21.965   11.144 -0.000000 0.000000 
1 1 1    2    2   55 o   43.140   8.1001   25.490   7.3764   25.490   7.3764   25.490   7.3764   43.140   8.1001   43.140   8.1001 -0.000000 0.000000 
1 1 1    2    2   56 o  117.623   4.8097  169.426   13.265  169.426   13.265  169.426   13.265  117.623   4.8097  117.623   4.8097 -0.000000 0.000000 
1 1 1    2    2   57 o   52.848   8.4748   39.242   9.7287   39.242   9.7287   39.242   9.7287   52.848   8.4748   52.848   8.4748 -0.000000 0.000000 
1 1 1    2    2   58 o  150.238   4.0255  276.754   14.212  276.754   14.212  276.754   14.212  150.238   4.0255  150.238   4.0255 -0.000000 0.000000 
1 1 1    3    0    5 o  1051.53   18.570 13030.82  459.280 13030.82  459.280 13030.82  459.280  1051.53   18.570  1051.53   18.570 0.000000 0.000000 
1 1 1    3    0    6 o  901.391   16.012  9574.47  339.475  9574.47  339.475  9574.47  339.475  901.391   16.012  901.391   16.012 0.000000 0.000000 
1 1 1    3    0    7 o  324.163   6.5766  1238.24   50.131  1238.24   50.131  1238.24   50.131  324.163   6.5766  324.163   6.5766 -0.000000 0.000000 
1 1 1    3    0    8 o  420.593   8.0730  2084.33   79.851  2084.33   79.851  2084.33   79.851  420.593   8.0730  420.593   8.0730 0.000000 0.000000 
1 1 1    3    0   10 o  666.518   12.095  5234.78  189.597  5234.78  189.597  5234.78  189.597  666.518   12.095  666.518   12.095 -0.000000 0.000000 
1 1 1    3    0   12 o  2316.89   40.519 63534.51  2208.04 63534.51  2208.04 63534.51  2208.04  2316.89   40.519  2316.89   40.519 0.000000 0.000000 
1 1 1    3    0   13 o  802.017   10.148  7576.20  191.495  7576.20  191.495  7576.20  191.495  802.017   10.148  802.017   10.148 -0.000000 0.000000 
1 1 1    3    0   14 o  583.474   7.5888  4009.51  104.177  4009.51  104.177  4009.51  104.177  583.474   7.5888  583.474   7.5888 -0.000000 0.000000 
1 1 1    3    0   15 o   55.831   5.2500   37.653   6.7587   37.653   6.7587   37.653   6.7587   55.831   5.2500   55.831   5.2500 0.000000 0.000000 
1 1 1    3    0   16 o  383.905   7.5107  1737.12   67.807  1737.12   67.807  1737.12   67.807  383.905   7.5107  383.905   7.5107 0.000000 0.000000 
1 1 1    3    0   17 o  248.330   3.9656  726.375   23.165  726.375   23.165  726.375   23.165  248.330   3.9656  248.330   3.9656 -0.000000 0.000000 
1 1 1    3    0   18 o  185.834   4.7924  407.304   20.930  407.304   20.930  407.304   20.930  185.834   4.7924  185.834   4.7924 0.000000 0.000000 
1 1 1    3    0   19 o  570.174   10.502  3833.41  140.831  3833.41  140.831  3833.41  140.831  570.174   10.502  570.174   10.502 -0.000000 0.000000 
1 1 1    3    0   20 o  663.637   6.9623  5186.87  108.724  5186.87  108.724  5186.87  108.724  663.637   6.9623  663.637   6.9623 0.000000 0.000000 
1 1 1    3    0   21 o  270.723   3.0135  862.907   19.197  862.907   19.197  862.907   19.197  270.723   3.0135  270.723   3.0135 0.000000 0.000000 
1 1 1    3    0   22 o  473.707   5.1923  2642.41   57.876  2642.41   57.876  2642.41   57.876  473.707   5.1923  473.707   5.1923 0.000000 0.000000 
1 1 1    3    0   23 o  248.558   5.9434  728.553   34.726  728.553   34.726  728.553   34.726  248.558   5.9434  248.558   5.9434 0.000000 0.000000 
1 1 1    3    0   24 o  805.949   7.2240  7649.98  137.010  7649.98  137.010  7649.98  137.010  805.949   7.2240  805.949   7.2240 0.000000 0.000000 
1 1 1    3    0   25 o  237.326   4.0240  663.519   22.463  663.519   22.463  663.519   22.463  237.326   4.0240  237.326   4.0240 -0.000000 0.000000 
1 1 1    3    0   26 o   61.839   3.8983   45.545   5.6223   45.545   5.6223   45.545   5.6223   61.839   3.8983   61.839   3.8983 -0.000000 0.000000 
1 1 1    3    0   27 o  480.924   4.5782  2723.30   51.812  2723.30   51.812  2723.30   51.812  480.924   4.5782  480.924   4.5782 0.000000 0.000000 
1 1 1    3    0   28 o  182.863   3.7022  394.075   15.920  394.075   15.920  394.075   15.920  182.863   3.7022  182.863   3.7022 0.000000 0.000000 
1 1 1    3    0   29 o  219.408   2.7876  566.866   14.390  566.866   14.390  566.866   14.390  219.408   2.7876  219.408   2.7876 0.000000 0.000000 
1 1 1    3    0   30 o   58.424   3.5390   40.618   4.8256   40.618   4.8256   40.618   4.8256   58.424   3.5390   58.424   3.5390 -0.000000 0.000000 
1 1 1    3    0   31 f   31.472   6.9457   13.230   4.5004   13.230   4.5004   13.230   4.5004   31.472   6.9457   31.472   6.9457 -0.000000 0.000000 
1 1 1    3    0   32 o  321.413   3.9724  1216.68   30.041  1216.68   30.041  1216.68   30.041  321.413   3.9724  321.413   3.9724 -0.000000 0.000000 
1 1 1    3    0   33 o  466.593   6.3434  2565.75   69.634  2565.75   69.634  2565.75   69.634  466.593   6.3434  466.593   6.3434 -0.000000 0.000000 
1 1 1    3    0   34 o  258.765   4.3273  789.019   26.338  789.019   26.338  789.019   26.338  258.765   4.3273  258.765   4.3273 0.000000 0.000000 
1 1 1    3    0   35 o  278.838   3.1966  915.604   20.973  915.604   20.973  915.604   20.973  278.838   3.1966  278.838   3.1966 -0.000000 0.000000 
1 1 1    3    0   36 o  508.474   4.8345  3045.51   57.847  3045.51   57.847  3045.51   57.847  508.474   4.8345  508.474   4.8345 -0.000000 0.000000 
1 1 1    3    0   37 o  345.452   3.6484  1405.44   29.657  1405.44   29.657  1405.44   29.657  345.452   3.6484  345.452   3.6484 -0.000000 0.000000 
1 1 1    3    0   38 o  337.353   4.1892  1340.71   33.251  1340.71   33.251  1340.71   33.251  337.353   4.1892  337.353   4.1892 0.000000 0.000000 
1 1 1    3    0   39 o  171.710   2.9465  347.397   11.900  347.397   11.900  347.397   11.900  171.710   2.9465  171.710   2.9465 -0.000000 0.000000 
1 1 1    3    0   40 o   80.891   4.5706   77.806   8.6384   77.806   8.6384   77.806   8.6384   80.891   4.5706   80.891   4.5706 0.000000 0.000000 
1 1 1    3    0   41 o  236.379   3.5956  658.437   19.994  658.437   19.994  658.437   19.994  236.379   3.5956  236.379   3.5956 0.000000 0.000000 
1 1 1    3    0   42 o  163.026   4.2752  313.755   16.379  313.755   16.379  313.755   16.379  163.026   4.2752  163.026   4.2752 -0.000000 0.000000 
1 1 1    3    0   43 o  195.330   4.3009  450.215   19.752  450.215   19.752  450.215   19.752  195.330   4.3009  195.330   4.3009 0.000000 0.000000 
1 1 1    3    0   44 o   10.782   7.6109  -9.3580   7.7613  -9.3580   7.7613  -9.3580   7.7613   10.782   7.6109   10.782   7.6109 -0.000000 0.000000 
1 1 1    3    0   45 o  235.136   4.4727  652.357   24.733  652.357   24.733  652.357   24.733  235.136   4.4727  235.136   4.4727 0.000000 0.000000 
1 1 1    3    0   46 o   83.523   4.8305   83.080   9.4235   83.080   9.4235   83.080   9.4235   83.523   4.8305   83.523   4.8305 -0.000000 0.000000 
1 1 1    3    0   47 o  134.878   3.7500  214.894   11.884  214.894   11.884  214.894   11.884  134.878   3.7500  134.878   3.7500 -0.000000 0.000000 
1 1 1    3    0   48 o  307.617   4.0432  1116.60   29.262  1116.60   29.262  1116.60   29.262  307.617   4.0432  307.617   4.0432 0.000000 0.000000 
1 1 1    3    0   49 o   88.375   4.6732   93.038   9.6583   93.038   9.6583   93.038   9.6583   88.375   4.6732   88.375   4.6732 0.000000 0.000000 
1 1 1    3    0   50 o   15.080   10.146  -3.9200   10.283  -3.9200   10.283  -3.9200   10.283   15.080   10.146   15.080   10.146 -0.000000 0.000000 
1 1 1    3    0   51 o   62.290   5.9633   47.457   8.5588   47.457   8.5588   47.457   8.5588   62.290   5.9633   62.290   5.9633 0.000000 0.000000 
1 1 1    3    0   52 o   82.252   4.6906   81.256   9.0132   81.256   9.0132   81.256   9.0132   82.252   4.6906   82.252   4.6906 -0.000000 0.000000 
1 1 1    3    0   53 o  126.084   6.1639  193.339   18.192  193.339   18.192  193.339   18.192  126.084   6.1639  126.084   6.1639 0.000000 0.000000 
1 1 1    3    0   54 o   13.213   8.8434  -1.6966   7.6299  -1.6966   7.6299  -1.6966   7.6299   13.213   8.8434   13.213   8.8434 -0.000000 0.000000 
1 1 1    3    0   55 o   14.542   9.6672  -0.6030   8.8494  -0.6030   8.8494  -0.6030   8.8494   14.542   9.6672   14.542   9.6672 0.000000 0.000000 
1 1 1    3    0   56 o   22.648   12.168   11.246   8.9457   11.246   8.9457   11.246   8.9457   22.648   12.168   22.648   12.168 0.000000 0.000000 
1 1 1    3    0   57 o   37.359   8.6448   20.678   6.6140   20.678   6.6140   20.678   6.6140   37.359   8.6448   37.359   8.6448 -0.000000 0.000000 
1 1 1    3    0   58 o   25.837   10.719   13.266   6.4887   13.266   6.4887   13.266   6.4887   25.837   10.719   25.837   10.719 0.000000 0.000000 
1 1 1    3    1    0 o  607.190   7.8391  4341.27  111.988  4341.27  111.988  4341.27  111.988  607.190   7.8391  607.190   7.8391 -0.000000 0.000000 
1 1 1    3    1    1 o  470.609   4.4408  2606.50   49.189  2451.11   63.581  2838.14   77.629  456.356   5.9194  491.059   6.7165 -34.70267 8.952732 
1 1 1    3    1    2 o  858.700   7.6382  8678.94  154.375  8369.22  205.984  9075.81  233.173  843.184   10.379  878.034   11.283 -34.84998 15.33076 
1 1 1    3    1    3 o  751.704   6.7381  6650.63  119.214  6589.15  166.352  6715.55  170.930  748.177   9.4467  755.316   9.6148 -7.139038 13.47905 
1 1 1    3    1    4 o  814.249   7.2666  7803.57  139.262  7909.03  201.213  7706.60  192.940  819.670   10.430  809.119   10.131 10.55115 14.54031 
1 1 1    3    1    5 o  1139.56   10.021 15286.68  268.791 15912.16  403.644 14788.34  360.294  1162.44   14.753  1120.69   13.659 41.75171 20.10531 
1 1 1    3    1    6 o  1153.15   11.712 15655.50  317.880 15761.44  556.276 15604.13  387.356  1156.57   20.435  1151.15   14.297 5.423828 24.93948 
1 1 1    3    1    7 o  159.506   3.2065  299.423   12.038   0.0000   0.0000  299.423   12.038  ?   ?   159.506   3.2065 0.000000 3.206550 
1 1 1    3    1    8 o  1538.93   15.528 27893.55  562.438 28656.76  1015.09 27555.44  675.631  1558.48   27.673  1529.29   18.770 29.18884 33.43822 
1 1 1    3    1   12 o  244.342   4.0030  702.672   23.021  702.672   23.021   0.0000   0.0000  244.342   4.0030  ?   ?  0.000000 4.002995 
1 1 1    3    1   13 o  452.919   3.8717  2414.36   41.273  2279.10   49.018  2743.85   76.505  440.038   4.7329  482.785   6.7327 -42.74762 8.229771 
1 1 1    3    1   14 o  307.644   3.7424  1113.95   27.099  1113.59   33.104  1114.68   47.180  307.586   4.5726  307.708   6.5144 -0.1224976 7.959027 
1 1 1    3    1   15 o  647.658   5.2724  4937.76   80.371  4969.38  128.386  4917.38  103.064  649.589   8.3972  646.261   6.7757 3.327820 10.78993 
1 1 1    3    1   16 o  842.809   6.7261  8363.82  133.425  8192.29  204.326  8491.34  176.172  833.813   10.411  849.048   8.8157 -15.23456 13.64233 
1 1 1    3    1   17 o  452.590   3.2731  2410.94   34.867  2647.79   59.986  2290.10   42.849  474.243   5.3741  441.083   4.1273 33.16034 6.776127 
1 1 1    3    1   18 o  573.302   4.3125  3868.95   58.192  3870.74  100.584  3868.04   71.344  573.292   7.4543  573.199   5.2881 0.9338379E-01 9.139547 
1 1 1    3    1   19 o  432.624   5.8957  2203.62   60.033   0.0000   0.0000  2203.62   60.033  ?   ?   432.624   5.8957 0.000000 5.895673 
1 1 1    3    1   20 o  867.176   6.3120  8854.32  128.832  9388.11  243.126  8645.92  151.913  892.390   11.575  856.817   7.5329 35.57312 13.81055 
1 1 1    3    1   21 o  113.069   1.9127  150.460   5.0902  130.989   8.1488  162.920   6.5184  105.494   3.2819  117.656   2.3539 -12.16154 4.038727 
1 1 1    3    1   22 o  332.562   3.0609  1301.71   23.959  1350.83   32.240  1241.11   35.807  338.764   4.0435  324.704   4.6853 14.06012 6.188799 
1 1 1    3    1   23 o  308.572   2.9307  1120.67   21.285  1078.69   26.149  1203.11   36.645  302.729   3.6699  319.690   4.8702 -16.96103 6.098068 
1 1 1    3    1   24 o  619.264   4.6319  4514.26   67.512  4668.53  100.013  4385.12   91.506  629.660   6.7485  610.268   6.3706 19.39197 9.280442 
1 1 1    3    1   25 o   98.149   2.0501  113.372   4.7360  116.483   6.5236  109.906   6.8865   99.484   2.7861   96.633   3.0278 2.850281 4.114569 
1 1 1    3    1   26 f  449.283   3.5267  2375.90   37.294  2313.33   50.741  2449.41   54.998  443.295   4.8632  456.139   5.1228 -12.84384 7.063508 
1 1 1    3    1   27 o  204.793   2.1852  493.599   10.533  472.168   14.248  519.426   15.641  200.292   3.0224  210.075   3.1634 -9.783035 4.375145 
1 1 1    3    1   28 o  233.823   2.3166  643.464   12.749  614.389   17.131  679.563   19.088  228.472   3.1856  240.282   3.3751 -11.81064 4.641071 
1 1 1    3    1   29 o  319.803   2.7611  1203.73   20.783  1226.18   29.839  1182.59   28.963  322.751   3.9280  316.965   3.8823 5.786774 5.522844 
1 1 1    3    1   30 o  489.296   3.7932  2818.11   43.684  2906.65   64.221  2741.86   59.595  496.861   5.4915  482.582   5.2468 14.27963 7.595126 
1 1 1    3    1   31 o  490.495   3.8053  2831.97   43.931  2885.56   63.617  2783.12   60.739  495.051   5.4598  486.191   5.3078 8.859833 7.614591 
1 1 1    3    1   32 o   81.971   2.4179   79.082   4.6650   89.672   6.5615   68.258   6.6337   87.283   3.1939   76.149   3.7012 11.13387 4.888770 
1 1 1    3    1   33 o  220.805   3.3091  573.880   17.197  548.959   20.143  640.900   33.032  215.948   3.9630  233.288   6.0159 -17.33992 7.203856 
1 1 1    3    1   34 o  290.726   2.9068  994.844   19.891  980.245   30.834  1005.25   26.031  288.551   4.5401  292.226   3.7847 -3.674866 5.910696 
1 1 1    3    1   35 o  460.671   3.3622  2498.02   36.456  2404.57   52.722  2583.63   50.464  451.913   4.9567  468.454   4.5768 -16.54114 6.746592 
1 1 1    3    1   36 o  267.336   2.5569  841.176   16.089  883.385   23.708  805.144   21.904  273.941   3.6770  261.531   3.5585 12.41043 5.116902 
1 1 1    3    1   37 o  699.065   5.1927  5754.24   85.439  5804.77  122.274  5706.02  119.435  701.930   7.4010  695.945   7.2914 5.985229 10.38942 
1 1 1    3    1   38 o  333.067   2.9217  1305.74   22.904  1392.51   42.232  1269.58   27.262  343.890   5.2176  328.410   3.5268 15.47992 6.297802 
1 1 1    3    1   39 f   88.620   3.1181   92.443   6.5039  119.066   11.365   79.477   7.9311  100.560   4.8016   82.164   4.1011 18.39614 6.314618 
1 1 1    3    1   40 o  357.100   3.0771  1501.04   25.863  1476.07   36.044  1527.55   37.133  354.079   4.3250  360.199   4.3800 -6.119110 6.155461 
1 1 1    3    1   41 o  107.174   2.8107  135.202   7.0901  164.539   10.318  108.957   9.7592  118.222   3.7081   96.198   4.3102 22.02418 5.685785 
1 1 1    3    1   42 o  358.685   3.0765  1514.47   25.973  1472.57   35.552  1562.44   38.037  353.644   4.2712  364.269   4.4365 -10.62497 6.158356 
1 1 1    3    1   43 o  286.795   2.7308  968.184   18.434  1000.60   26.958  939.718   25.262  291.522   3.9289  282.518   3.7991 9.003937 5.465299 
1 1 1    3    1   44 o  315.635   2.8633  1172.72   21.271  1156.71   29.737  1189.49   30.440  313.435   4.0309  317.843   4.0690 -4.408051 5.727564 
1 1 1    3    1   45 o  390.621   4.6808  1796.84   43.035  1837.88   54.181  1726.68   70.834  394.987   5.8280  382.694   7.8640 12.29346 9.788125 
1 1 1    3    1   46 o  104.882   3.3216  129.500   8.1996  136.263   10.408  118.436   13.313  107.577   4.1106  100.109   5.6733 7.467522 7.005947 
1 1 1    3    1   47 o  152.940   2.5813  275.332   9.2918  272.084   13.090  278.630   13.191  152.017   3.6586  153.836   3.6432 -1.818344 5.163151 
1 1 1    3    1   48 o  339.927   3.3128  1360.46   26.505  1382.58   34.643  1329.22   41.163  342.627   4.2958  335.890   5.2067 6.737030 6.750117 
1 1 1    3    1   49 o  217.352   2.5657  556.151   13.126  546.860   18.377  565.826   18.754  215.492   3.6233  219.197   3.6350 -3.704620 5.132365 
1 1 1    3    1   50 o   76.727   3.5612   69.340   6.4312   69.783   8.9208   68.860   9.2799   76.782   4.9628   76.248   5.2020 0.5340881 7.189600 
1 1 1    3    1   51 o  134.730   2.6240  213.749   8.3208  196.664   11.512  232.439   12.040  129.191   3.7860  140.458   3.6421 -11.26662 5.253420 
1 1 1    3    1   52 o   52.326   4.7905   32.574   5.8344   39.788   8.1190   24.870   8.3899   57.711   6.0681   45.114   8.2035 12.59705 10.20385 
1 1 1    3    1   53 o   89.835   3.5753   95.149   7.5597   89.262   10.233  102.222   11.216   86.789   5.0312   92.881   5.1509 -6.092094 7.200330 
1 1 1    3    1   54 o   68.044   4.1930   54.864   6.6825   47.393   9.1330   63.472   9.8035   62.938   6.2479   73.002   5.7521 -10.06466 8.492552 
1 1 1    3    1   55 o   42.613   6.9837   22.137   6.7617   32.083   10.242   14.452   9.0025   51.097   8.8359   34.441   10.304 16.65580 13.57397 
1 1 1    3    1   56 o  109.587   3.3635  141.724   8.6756  144.593   12.868  139.333   11.747  110.513   4.9471  108.529   4.5986 1.984436 6.754360 
1 1 1    3    1   57 o   35.760   5.9219   15.590   4.8098   16.899   6.4487   13.949   7.2209   36.928   7.6701   33.473   8.9795 3.455441 11.80943 
1 1 1    3    2    0 o  2216.29   38.663 57975.95  2015.43 57975.95  2015.43 57975.95  2015.43  2216.29   38.663  2216.29   38.663 0.000000 0.000000 
1 1 1    3    2    1 o  1435.45   12.549 24259.75  423.967 23236.57  557.543 25662.56  652.829  1404.60   16.865  1475.96   18.792 -71.35913 25.25010 
1 1 1    3    2    2 o  1836.38   16.003 39715.86  691.682 40464.79  1006.74 39046.27  951.932  1852.88   23.085  1820.21   22.220 32.66443 32.04082 
1 1 1    3    2    3 o  1377.56   13.928 22345.38  451.582 24026.08  872.362 21730.15  527.802  1427.42   25.966  1358.31   16.509 69.10925 30.76962 
1 1 1    3    2    4 o  786.584   8.1407  7282.71  150.714  6440.81  210.447  8169.15  215.943  739.633   12.089  833.011   11.014 -93.37799 16.35370 
1 1 1    3    2    5 o  971.820   8.6028 11116.99  196.776 10420.38  249.368 12266.54  320.341  940.802   11.262  1020.66   13.335 -79.86285 17.45380 
1 1 1    3    2    6 o  431.025   4.1535  2186.49   42.137  2038.48   53.924  2418.57   67.526  416.172   5.5051  453.307   6.3289 -37.13495 8.388154 
1 1 1    3    2    7 o  1124.67   9.9089 14890.64  262.297 16374.79  425.645 13981.98  333.049  1179.10   15.337  1089.68   12.986 89.42273 20.09636 
1 1 1    3    2    8 o  392.333   4.4503  1811.58   41.095  1938.64   77.300  1761.52   48.519  405.823   8.0927  386.868   5.3285 18.95587 9.689431 
1 1 1    3    2    9 o  951.720   16.885 10672.02  378.236   0.0000   0.0000 10672.02  378.236  ?   ?   951.720   16.885 0.000000 16.88523 
1 1 1    3    2   11 o  432.621   5.9428  2203.02   60.513  2669.34  107.605  1987.33   73.181  476.137   9.6019  410.873   7.5674 65.26437 12.22543 
1 1 1    3    2   12 o  1031.75   10.538 12536.69  255.912 11362.60  374.099 13569.38  350.849  981.768   16.189  1073.12   13.891 -91.35101 21.33188 
1 1 1    3    2   13 o  166.030   2.8227  324.426   11.030  299.531   12.859  393.764   21.460  159.530   3.4247  182.901   4.9851 -23.37132 6.048132 
1 1 1    3    2   14 o  544.344   5.0585  3487.94   64.809  3496.23   91.979  3479.77   91.334  544.922   7.1714  543.640   7.1380 1.282349 10.11829 
1 1 1    3    2   15 o  103.345   2.3929  125.697   5.8204   80.378   7.2880  205.500   9.6713   82.637   3.7470  132.137   3.1097 -49.49970 4.869316 
1 1 1    3    2   16 o   47.441   2.7720   26.580   3.0818   25.742   4.4837   27.331   4.2428   46.581   4.1325   48.037   3.7831 -1.456249 5.602661 
1 1 1    3    2   17 o  947.578   6.8631 10573.72  153.067 10430.72  211.960 10729.57  221.280  940.860   9.5715  954.208   9.8526 -13.34735 13.73640 
1 1 1    3    2   18 o  790.295   5.7856  7353.48  107.618  7515.88  157.200  7210.23  147.640  798.776   8.3614  782.396   8.0173 16.38074 11.58409 
1 1 1    3    2   19 f  278.765   2.5037  914.595   16.427  958.602   24.407  878.149   22.211  285.379   3.6336  273.144   3.4549 12.23569 5.013920 
1 1 1    3    2   20 o  713.761   5.7690  5998.07   96.918  5844.56  147.333  6115.17  128.678  704.356   8.8871  720.579   7.5871 -16.22290 11.68526 
1 1 1    3    2   21 o  163.623   2.0288  315.084   7.8132  291.840   10.607  342.652   11.552  157.467   2.8620  170.626   2.8765 -13.15849 4.057762 
1 1 1    3    2   22 o  279.821   2.7713  921.553   18.252  878.460   22.467  1005.20   31.300  273.192   3.4940  292.219   4.5509 -19.02698 5.737490 
1 1 1    3    2   23 o  616.960   4.2756  4480.57   62.088  4735.33  102.479  4332.83   78.042  634.139   6.8660  606.657   5.4656 27.48145 8.775786 
1 1 1    3    2   24 o  216.610   2.7793  552.228   14.170  421.837   22.881  633.344   18.047  189.295   5.1355  231.969   3.3054 -42.67412 6.107243 
1 1 1    3    2   25 o  367.138   3.0308  1586.45   26.190  1611.93   37.768  1562.85   36.349  370.050   4.3363  364.376   4.2384 5.674591 6.063624 
1 1 1    3    2   26 o  694.562   4.7645  5679.00   77.889  5789.64  106.024  5549.28  114.803  701.207   6.4241  686.454   7.1055 14.75250 9.578979 
1 1 1    3    2   27 o  1194.90   7.9508 16817.71  223.608 16704.97  292.660 16975.83  346.599  1190.51   10.444  1199.77   12.274 -9.263428 16.11628 
1 1 1    3    2   28 o  582.037   3.8105  3987.59   52.201  3768.05   67.740  4308.57   81.908  565.741   5.0873  604.927   5.7528 -39.18610 7.679501 
1 1 1    3    2   29 o  386.988   2.7408  1762.63   24.965  1665.59   32.822  1895.84   38.454  376.166   3.7071  401.316   4.0710 -25.15057 5.505992 
1 1 1    3    2   30 o  261.162   2.4550  802.749   15.091  828.805   21.840  778.943   20.876  265.353   3.4969  257.248   3.4478 8.104919 4.910775 
1 1 1    3    2   31 o  501.371   4.2476  2959.17   50.124  2954.17   79.031  2962.53   64.833  500.831   6.7044  501.603   5.4915 -0.7724304 8.666290 
1 1 1    3    2   32 o  377.496   3.4043  1677.39   30.247  1670.24   47.567  1682.24   39.192  376.633   5.3658  378.015   4.4050 -1.381866 6.942330 
1 1 1    3    2   33 o  568.725   6.0992  3809.17   81.644  3763.12   98.401  3910.90  146.264  565.183   7.3971  575.834   10.792 -10.65112 13.08357 
1 1 1    3    2   34 o  128.471   3.2185  194.276   9.7320  189.818   11.799  203.763   17.212  126.982   3.9478  131.544   5.5593 -4.561691 6.818431 
1 1 1    3    2   35 o  517.696   4.3750  3155.27   53.309  3210.28   85.988  3120.93   67.941  522.031   6.9984  514.807   5.6072 7.224060 8.967585 
1 1 1    3    2   36 o  472.883   3.7169  2632.38   41.370  2563.95   56.351  2712.39   60.929  466.636   5.1307  479.940   5.3938 -13.30417 7.444246 
1 1 1    3    2   37 o  376.677   3.1362  1670.10   27.805  1642.50   38.401  1700.52   40.313  373.515   4.3680  380.051   4.5067 -6.535339 6.276106 
1 1 1    3    2   38 o  254.212   2.5334  760.621   15.158  754.437   21.160  767.139   21.725  253.160   3.5511  255.281   3.6158 -2.120987 5.067953 
1 1 1    3    2   39 f  746.860   5.5234  6568.88   97.094  6572.38  137.208  6565.38  137.417  746.804   7.8060  746.404   7.8220 0.3993530 11.05065 
1 1 1    3    2   40 o  126.307   2.6943  187.780   8.0096  188.197   10.367  187.161   12.617  126.440   3.4834  126.082   4.2516 0.3575211 5.496352 
1 1 1    3    2   41 o  120.195   2.7740  170.052   7.8475  158.270   10.001  188.930   12.659  115.948   3.6647  126.674   4.2459 -10.72601 5.608731 
1 1 1    3    2   42 o   68.278   4.1591   55.095   6.6520   45.032   9.1737   66.252   9.6597   61.486   6.4343   74.793   5.5264 -13.30677 8.481809 
1 1 1    3    2   43 o  360.236   3.7492  1527.84   31.789  1473.03   43.023  1593.74   47.176  353.646   5.1687  367.835   5.4491 -14.18845 7.510582 
1 1 1    3    2   44 o  310.360   3.4292  1133.98   25.050  1141.55   35.577  1126.53   35.276  311.338   4.8550  309.284   4.8459 2.054688 6.859570 
1 1 1    3    2   45 o  156.888   3.4548  289.768   12.757  305.920   23.059  282.644   15.315  161.140   6.0798  154.934   4.1997 6.206284 7.389256 
1 1 1    3    2   46 o  227.127   4.6667  607.516   24.947   0.0000   0.0000  607.516   24.947  ?   ?   227.127   4.6667 0.000000 4.666693 
1 1 1    3    2   47 o  103.538   3.1761  126.205   7.7400  131.152   11.505  122.115   10.461  105.526   4.6322  101.830   4.3647 3.696373 6.364614 
1 1 1    3    2   48 o  178.498   3.1000  375.117   13.024  392.850   17.720  354.284   19.207  182.639   4.1222  173.423   4.7055 9.216019 6.255735 
1 1 1    3    2   49 o  102.708   3.6398  124.235   8.7989  127.148   11.293  119.733   14.037  103.882   4.6186  100.592   5.9555 3.289810 7.536564 
1 1 1    3    2   50 o  131.053   3.0475  202.254   9.4002  202.130   11.750  202.474   15.668  130.988   3.8111  131.046   5.0798 -0.5818176E-01 6.350488 
1 1 1    3    2   51 o   51.659   4.8216   31.747   5.7948   41.542   8.1823   21.890   8.2079   59.017   5.9728   42.236   8.5500 16.78067 10.42964 
1 1 1    3    2   52 o   47.016   5.1548   26.407   5.6108   34.285   7.9057   18.413   7.9644   53.466   6.4101   38.609   8.9404 14.85718 11.00097 
1 1 1    3    2   53 o   31.975   8.7791   12.556   6.8085   10.124   10.405   14.376   9.0036   31.309   11.176   34.466   10.303 -3.157763 15.20101 
1 1 1    3    2   54 o  116.482   4.2326  160.213   11.604  158.105   17.532  161.856   15.480  115.273   6.4884  116.927   5.6249 -1.653847 8.587081 
1 1 1    3    2   55 o  137.616   3.4168  223.450   11.067  223.789   19.451  223.288   13.458  137.347   6.0170  137.480   4.1590 -0.1333008 7.314466 
1 1 1    3    2   56 f   24.115   7.9894   6.6292   5.2843   6.0170   7.9595   7.1117   7.0663   25.749   9.6783   26.003   9.2179 -0.2544231 13.36556 
1 1 1    3    2   57 o   70.182   3.6590   58.352   6.0232   65.540   9.3236   53.203   7.8907   74.120   5.3811   66.798   5.0563 7.321709 7.383961 
1 1 1    3    3    0 o  236.064   5.4652  656.878   30.329  656.878   30.329  656.878   30.329  236.064   5.4652  236.064   5.4652 -0.000000 0.000000 
1 1 1    3    3    1 o  1076.62   19.020 13661.38  481.619 13661.38  481.619 13661.38  481.619  1076.62   19.020  1076.62   19.020 0.000000 0.000000 
1 1 1    3    3    3 f  512.846   6.7785  3097.07   81.790  3097.07   81.790  3097.07   81.790  512.846   6.7785  512.846   6.7785 -0.000000 0.000000 
1 1 1    3    3    4 o  753.838   9.5802  6691.92  169.918  6691.92  169.918  6691.92  169.918  753.838   9.5802  753.838   9.5802 -0.000000 0.000000 
1 1 1    3    3    6 o  542.685   10.087  3470.14  128.744  3470.14  128.744  3470.14  128.744  542.685   10.087  542.685   10.087 0.000000 0.000000 
1 1 1    3    3    9 o   55.119   5.4107   36.779   6.8642   36.779   6.8642   36.779   6.8642   55.119   5.4107   55.119   5.4107 -0.000000 0.000000 
1 1 1    3    3   10 o  703.953   9.0064  5836.23  149.169  5836.23  149.169  5836.23  149.169  703.953   9.0064  703.953   9.0064 0.000000 0.000000 
1 1 1    3    3   11 o  934.945   11.750 10297.43  258.464 10297.43  258.464 10297.43  258.464  934.945   11.750  934.945   11.750 -0.000000 0.000000 
1 1 1    3    3   12 o  283.104   4.3778  943.971   29.155  943.971   29.155  943.971   29.155  283.104   4.3778  283.104   4.3778 -0.000000 0.000000 
1 1 1    3    3   13 o  754.469   13.609  6712.45  241.487  6712.45  241.487  6712.45  241.487  754.469   13.609  754.469   13.609 0.000000 0.000000 
1 1 1    3    3   14 o  1227.41   15.282 17765.44  441.343 17765.44  441.343 17765.44  441.343  1227.41   15.282  1227.41   15.282 -0.000000 0.000000 
1 1 1    3    3   15 o  348.017   5.0337  1426.51   41.213  1426.51   41.213  1426.51   41.213  348.017   5.0337  348.017   5.0337 -0.000000 0.000000 
1 1 1    3    3   16 o   54.109   4.4245   35.147   5.5481   35.147   5.5481   35.147   5.5481   54.109   4.4245   54.109   4.4245 -0.000000 0.000000 
1 1 1    3    3   17 o  570.112   7.4720  3828.85  100.225  3828.85  100.225  3828.85  100.225  570.112   7.4720  570.112   7.4720 -0.000000 0.000000 
1 1 1    3    3   18 o  168.043   3.5942  332.812   14.201  332.812   14.201  332.812   14.201  168.043   3.5942  168.043   3.5942 -0.000000 0.000000 
1 1 1    3    3   20 o  216.038   3.1341  549.652   15.929  549.652   15.929  549.652   15.929  216.038   3.1341  216.038   3.1341 -0.000000 0.000000 
1 1 1    3    3   21 o   60.601   3.5438   43.666   5.0151   43.666   5.0151   43.666   5.0151   60.601   3.5438   60.601   3.5438 0.000000 0.000000 
1 1 1    3    3   22 o  502.329   5.4902  2971.49   64.894  2971.49   64.894  2971.49   64.894  502.329   5.4902  502.329   5.4902 0.000000 0.000000 
1 1 1    3    3   23 o  336.940   4.0386  1336.84   32.018  1336.84   32.018  1336.84   32.018  336.940   4.0386  336.940   4.0386 -0.000000 0.000000 
1 1 1    3    3   24 o  397.797   5.5602  1863.95   52.036  1863.95   52.036  1863.95   52.036  397.797   5.5602  397.797   5.5602 -0.000000 0.000000 
1 1 1    3    3   25 o  419.986   4.7461  2077.12   46.903  2077.12   46.903  2077.12   46.903  419.986   4.7461  419.986   4.7461 0.000000 0.000000 
1 1 1    3    3   26 o  171.196   2.9789  345.259   11.995  345.259   11.995  345.259   11.995  171.196   2.9789  171.196   2.9789 -0.000000 0.000000 
1 1 1    3    3   27 o  338.789   5.0211  1352.08   40.019  1352.08   40.019  1352.08   40.019  338.789   5.0211  338.789   5.0211 -0.000000 0.000000 
1 1 1    3    3   28 o  155.351   2.9516  284.361   10.784  284.361   10.784  284.361   10.784  155.351   2.9516  155.351   2.9516 0.000000 0.000000 
1 1 1    3    3   29 o  738.835   9.4445  6436.29  164.178  6436.29  164.178  6436.29  164.178  738.835   9.4445  738.835   9.4445 0.000000 0.000000 
1 1 1    3    3   30 o  146.696   3.5716  253.760   12.315  253.760   12.315  253.760   12.315  146.696   3.5716  146.696   3.5716 0.000000 0.000000 
1 1 1    3    3   31 o  498.251   5.4481  2924.28   63.874  2924.28   63.874  2924.28   63.874  498.251   5.4481  498.251   5.4481 0.000000 0.000000 
1 1 1    3    3   32 o   40.975   5.5081   20.816   5.0423   20.816   5.0423   20.816   5.0423   40.975   5.5081   40.975   5.5081 -0.000000 0.000000 
1 1 1    3    3   33 o  285.138   4.5753  958.025   30.688  958.025   30.688  958.025   30.688  285.138   4.5753  285.138   4.5753 0.000000 0.000000 
1 1 1    3    3   34 o  185.261   3.2359  404.391   14.100  404.391   14.100  404.391   14.100  185.261   3.2359  185.261   3.2359 0.000000 0.000000 
1 1 1    3    3   35 o   15.480   8.7200   3.7407   4.8385   3.7407   4.8385   3.7407   4.8385   15.480   8.7200   15.480   8.7200 0.000000 0.000000 
1 1 1    3    3   36 o  238.475   4.3243  670.308   24.254  670.308   24.254  670.308   24.254  238.475   4.3243  238.475   4.3243 -0.000000 0.000000 
1 1 1    3    3   37 o  262.154   3.1301  809.375   19.307  809.375   19.307  809.375   19.307  262.154   3.1301  262.154   3.1301 0.000000 0.000000 
1 1 1    3    3   38 o  332.266   4.1501  1300.63   32.444  1300.63   32.444  1300.63   32.444  332.266   4.1501  332.266   4.1501 -0.000000 0.000000 
1 1 1    3    3   39 o  360.708   4.3178  1532.99   36.646  1532.99   36.646  1532.99   36.646  360.708   4.3178  360.708   4.3178 0.000000 0.000000 
1 1 1    3    3   40 o  350.552   4.2386  1448.04   34.960  1448.04   34.960  1448.04   34.960  350.552   4.2386  350.552   4.2386 -0.000000 0.000000 
1 1 1    3    3   41 o  176.689   4.2564  368.411   17.678  368.411   17.678  368.411   17.678  176.689   4.2564  176.689   4.2564 -0.000000 0.000000 
1 1 1    3    3   42 o   42.248   9.4865   24.010   8.2342   24.010   8.2342   24.010   8.2342   42.248   9.4865   42.248   9.4865 -0.000000 0.000000 
1 1 1    3    3   43 o  355.099   5.2543  1487.80   43.893  1487.80   43.893  1487.80   43.893  355.099   5.2543  355.099   5.2543 0.000000 0.000000 
1 1 1    3    3   44 o  260.891   4.4491  802.885   27.302  802.885   27.302  802.885   27.302  260.891   4.4491  260.891   4.4491 0.000000 0.000000 
1 1 1    3    3   45 o   34.527   16.263   20.924   14.895   20.924   14.895   20.924   14.895   34.527   16.263   34.527   16.263 -0.000000 0.000000 
1 1 1    3    3   46 o   22.432   12.039   8.5756   8.7480   8.5756   8.7480   8.5756   8.7480   22.432   12.039   22.432   12.039 0.000000 0.000000 
1 1 1    3    3   47 o  155.931   4.2205  287.367   15.464  287.367   15.464  287.367   15.464  155.931   4.2205  155.931   4.2205 0.000000 0.000000 
1 1 1    3    3   48 o  101.180   4.7696  121.708   11.301  121.708   11.301  121.708   11.301  101.180   4.7696  101.180   4.7696 -0.000000 0.000000 
1 1 1    3    3   49 f  241.223   4.3640  688.288   24.759  688.288   24.759  688.288   24.759  241.223   4.3640  241.223   4.3640 -0.000000 0.000000 
1 1 1    3    3   50 o   63.275   6.3616   49.081   9.2546   49.081   9.2546   49.081   9.2546   63.275   6.3616   63.275   6.3616 0.000000 0.000000 
1 1 1    3    3   51 o   32.272   11.886   17.020   8.3557   17.020   8.3557   17.020   8.3557   32.272   11.886   32.272   11.886 -0.000000 0.000000 
1 1 1    3    3   52 o   60.313   8.2934   46.755   11.140   46.755   11.140   46.755   11.140   60.313   8.2934   60.313   8.2934 -0.000000 0.000000 
1 1 1    3    3   54 o  113.070   6.8317  159.643   18.029  159.643   18.029  159.643   18.029  113.070   6.8317  113.070   6.8317 0.000000 0.000000 
1 1 1    3    3   55 o  121.173   3.7671  176.698   10.720  176.698   10.720  176.698   10.720  121.173   3.7671  121.173   3.7671 0.000000 0.000000 
1 1 1    3    3   56 o  147.044   4.8826  265.939   16.856  265.939   16.856  265.939   16.856  147.044   4.8826  147.044   4.8826 0.000000 0.000000 
1 1 1    3    3   57 o   24.616   11.099   12.568   6.8981   12.568   6.8981   12.568   6.8981   24.616   11.099   24.616   11.099 -0.000000 0.000000 
1 1 1    4    0    5 o  2666.19   46.532 84037.74  2918.02 84037.74  2918.02 84037.74  2918.02  2666.19   46.532  2666.19   46.532 -0.000000 0.000000 
1 1 1    4    0    6 o  195.713   4.8880  451.632   22.484  451.632   22.484  451.632   22.484  195.713   4.8880  195.713   4.8880 0.000000 0.000000 
1 1 1    4    0    7 o  551.657   10.169  3585.79  131.930  3585.79  131.930  3585.79  131.930  551.657   10.169  551.657   10.169 -0.000000 0.000000 
1 1 1    4    0    8 o  804.858   14.392  7634.24  272.434  7634.24  272.434  7634.24  272.434  804.858   14.392  804.858   14.392 -0.000000 0.000000 
1 1 1    4    0    9 o  1443.43   25.354 24581.60  860.783 24581.60  860.783 24581.60  860.783  1443.43   25.354  1443.43   25.354 -0.000000 0.000000 
1 1 1    4    0   10 o  713.543   12.870  6000.53  215.995  6000.53  215.995  6000.53  215.995  713.543   12.870  713.543   12.870 -0.000000 0.000000 
1 1 1    4    0   11 o  823.314   14.779  7990.87  286.179  7990.87  286.179  7990.87  286.179  823.314   14.779  823.314   14.779 0.000000 0.000000 
1 1 1    4    0   14 o  1052.71   18.639 13082.08  461.502 13082.08  461.502 13082.08  461.502  1052.71   18.639  1052.71   18.639 -0.000000 0.000000 
1 1 1    4    0   16 o  849.296   15.193  8512.77  303.476  8512.77  303.476  8512.77  303.476  849.296   15.193  849.296   15.193 -0.000000 0.000000 
1 1 1    4    0   18 o  237.743   5.6137  666.460   31.373  666.460   31.373  666.460   31.373  237.743   5.6137  237.743   5.6137 0.000000 0.000000 
1 1 1    4    0   19 o  249.111   5.7445  731.675   33.641  731.675   33.641  731.675   33.641  249.111   5.7445  249.111   5.7445 -0.000000 0.000000 
1 1 1    4    0   20 o  641.729   6.7556  4850.00  102.012  4850.00  102.012  4850.00  102.012  641.729   6.7556  641.729   6.7556 -0.000000 0.000000 
1 1 1    4    0   21 o  186.260   2.5447  408.530   11.151  408.530   11.151  408.530   11.151  186.260   2.5447  186.260   2.5447 -0.000000 0.000000 
1 1 1    4    0   22 o   84.138   3.7058   83.805   7.3064   83.805   7.3064   83.805   7.3064   84.138   3.7058   84.138   3.7058 -0.000000 0.000000 
1 1 1    4    0   23 o   71.401   4.3788   60.681   7.2953   60.681   7.2953   60.681   7.2953   71.401   4.3788   71.401   4.3788 0.000000 0.000000 
1 1 1    4    0   24 f  285.319   3.1333  958.473   21.036  958.473   21.036  958.473   21.036  285.319   3.1333  285.319   3.1333 -0.000000 0.000000 
1 1 1    4    0   25 o  431.721   5.9697  2195.54   60.633  2195.54   60.633  2195.54   60.633  431.721   5.9697  431.721   5.9697 0.000000 0.000000 
1 1 1    4    0   26 o   60.978   3.5452   44.207   5.0488   44.207   5.0488   44.207   5.0488   60.978   3.5452   60.978   3.5452 0.000000 0.000000 
1 1 1    4    0   27 o  218.865   3.9304  564.382   20.232  564.382   20.232  564.382   20.232  218.865   3.9304  218.865   3.9304 -0.000000 0.000000 
1 1 1    4    0   28 o  368.585   3.7273  1599.59   32.328  1599.59   32.328  1599.59   32.328  368.585   3.7273  368.585   3.7273 -0.000000 0.000000 
1 1 1    4    0   30 o   86.240   3.1286   87.885   6.3314   87.885   6.3314   87.885   6.3314   86.240   3.1286   86.240   3.1286 -0.000000 0.000000 
1 1 1    4    0   31 o  542.205   5.0792  3462.34   64.806  3462.34   64.806  3462.34   64.806  542.205   5.0792  542.205   5.0792 -0.000000 0.000000 
1 1 1    4    0   32 o  180.099   2.6831  382.025   11.368  382.025   11.368  382.025   11.368  180.099   2.6831  180.099   2.6831 -0.000000 0.000000 
1 1 1    4    0   33 o  293.606   3.2573  1015.11   22.503  1015.11   22.503  1015.11   22.503  293.606   3.2573  293.606   3.2573 0.000000 0.000000 
1 1 1    4    0   34 o  300.858   3.8560  1066.15   27.295  1066.15   27.295  1066.15   27.295  300.858   3.8560  300.858   3.8560 0.000000 0.000000 
1 1 1    4    0   35 o  294.780   3.8111  1023.54   26.432  1023.54   26.432  1023.54   26.432  294.780   3.8111  294.780   3.8111 0.000000 0.000000 
1 1 1    4    0   36 o  338.594   3.5926  1350.17   28.624  1350.17   28.624  1350.17   28.624  338.594   3.5926  338.594   3.5926 -0.000000 0.000000 
1 1 1    4    0   37 o  592.418   6.3723  4136.93   88.830  4136.93   88.830  4136.93   88.830  592.418   6.3723  592.418   6.3723 -0.000000 0.000000 
1 1 1    4    0   38 o  207.101   4.2310  505.699   20.605  505.699   20.605  505.699   20.605  207.101   4.2310  207.101   4.2310 0.000000 0.000000 
1 1 1    4    0   39 o   11.991   8.1224  -3.4972   6.8092  -3.4972   6.8092  -3.4972   6.8092   11.991   8.1224   11.991   8.1224 -0.000000 0.000000 
1 1 1    4    0   40 o  173.684   4.4507  356.029   18.167  356.029   18.167  356.029   18.167  173.684   4.4507  173.684   4.4507 0.000000 0.000000 
1 1 1    4    0   41 o  339.648   4.2313  1359.57   33.814  1359.57   33.814  1359.57   33.814  339.648   4.2313  339.648   4.2313 -0.000000 0.000000 
1 1 1    4    0   42 o  424.362   4.2392  2122.33   42.332  2122.33   42.332  2122.33   42.332  424.362   4.2392  424.362   4.2392 0.000000 0.000000 
1 1 1    4    0   43 o  386.214   3.9799  1757.88   36.170  1757.88   36.170  1757.88   36.170  386.214   3.9799  386.214   3.9799 -0.000000 0.000000 
1 1 1    4    0   44 o   74.438   4.7821   66.122   8.2992   66.122   8.2992   66.122   8.2992   74.438   4.7821   74.438   4.7821 -0.000000 0.000000 
1 1 1    4    0   45 o  346.710   3.7385  1416.72   30.500  1416.72   30.500  1416.72   30.500  346.710   3.7385  346.710   3.7385 -0.000000 0.000000 
1 1 1    4    0   46 o  370.983   3.9117  1622.47   34.147  1622.47   34.147  1622.47   34.147  370.983   3.9117  370.983   3.9117 -0.000000 0.000000 
1 1 1    4    0   47 o  322.887   3.6076  1229.19   27.409  1229.19   27.409  1229.19   27.409  322.887   3.6076  322.887   3.6076 -0.000000 0.000000 
1 1 1    4    0   48 o   99.421   4.3709  117.333   10.183  117.333   10.183  117.333   10.183   99.421   4.3709   99.421   4.3709 -0.000000 0.000000 
1 1 1    4    0   49 o   94.407   4.4076  105.993   9.7452  105.993   9.7452  105.993   9.7452   94.407   4.4076   94.407   4.4076 0.000000 0.000000 
1 1 1    4    0   50 o   87.177   5.3433   91.170   10.869   91.170   10.869   91.170   10.869   87.177   5.3433   87.177   5.3433 0.000000 0.000000 
1 1 1    4    0   51 o   47.729   9.0321   30.235   9.0875   30.235   9.0875   30.235   9.0875   47.729   9.0321   47.729   9.0321 0.000000 0.000000 
1 1 1    4    0   52 o   85.658   4.6016   88.129   9.2162   88.129   9.2162   88.129   9.2162   85.658   4.6016   85.658   4.6016 -0.000000 0.000000 
1 1 1    4    0   53 o   18.863   10.733   6.3280   7.4281   6.3280   7.4281   6.3280   7.4281   18.863   10.733   18.863   10.733 -0.000000 0.000000 
1 1 1    4    0   54 o   60.359   5.7216   45.446   7.9607   45.446   7.9607   45.446   7.9607   60.359   5.7216   60.359   5.7216 -0.000000 0.000000 
1 1 1    4    0   55 o   45.865   7.5507   28.301   7.4871   28.301   7.4871   28.301   7.4871   45.865   7.5507   45.865   7.5507 0.000000 0.000000 
1 1 1    4    0   56 o  183.390   4.0356  407.424   17.400  407.424   17.400  407.424   17.400  183.390   4.0356  183.390   4.0356 -0.000000 0.000000 
1 1 1    4    0   57 o   23.424   11.244   11.835   7.1548   11.835   7.1548   11.835   7.1548   23.424   11.244   23.424   11.244 -0.000000 0.000000 
1 1 1    4    1    0 o  645.906   8.2969  4912.65  126.087  4912.65  126.087  4912.65  126.087  645.906   8.2969  645.906   8.2969 0.000000 0.000000 
1 1 1    4    1    1 o  1362.14   11.926 21845.27  382.367 21623.66  531.935 22082.20  550.014  1354.92   16.680  1369.18   17.067 -14.26172 23.86468 
1 1 1    4    1    2 o  531.758   4.9481  3327.97   61.929  3767.26  102.948  3078.85   77.525  565.734   7.7314  511.454   6.4400 54.27963 10.06223 
1 1 1    4    1    3 o  690.994   6.2409  5619.81  101.500  5362.69  133.361  5973.80  156.480  674.966   8.3946  712.367   9.3327 -37.40155 12.55268 
1 1 1    4    1    4 o  266.687   2.9678  837.014   18.629  1058.07   32.918  732.867   22.595  299.835   4.6645  249.542   3.8470 50.29326 6.046204 
1 1 1    4    1    5 f  492.304   4.6217  2852.44   53.552  2695.82   69.688  3078.31   83.689  478.583   6.1866  511.399   6.9528 -32.81644 9.306797 
1 1 1    4    1    6 o  233.048   3.8236  639.194   20.973   0.0000   0.0000  639.194   20.973  ?   ?   233.048   3.8236 0.000000 3.823626 
1 1 1    4    1    7 o  957.798   9.7914 10800.25  220.732 11409.97  414.663 10559.17  260.744  984.013   17.904  946.969   11.699 37.04395 21.38707 
1 1 1    4    1    8 o  969.937   9.9152 11076.35  226.355 10834.74  267.714 11682.16  423.921  959.208   11.858  995.592   18.091 -36.38379 21.63072 
1 1 1    4    1    9 o  575.751   10.620  3903.37  143.912  3903.37  143.912   0.0000   0.0000  575.751   10.620  ?   ?  0.000000 10.61979 
1 1 1    4    1   10 o  1385.21   14.024 22608.03  457.237 21758.85  742.441 23126.91  580.354  1357.54   23.236  1400.54   17.606 -42.99609 29.15258 
1 1 1    4    1   11 o  1040.02   9.1899 12736.41  224.955 13281.73  478.969 12582.07  254.807  1061.02   19.180  1033.60   10.474 27.41052 21.85313 
1 1 1    4    1   12 f  103.250   2.8290  125.466   6.8749   36.609   9.6500  217.051   9.7970   55.240   7.6254  135.802   3.0651 -80.56190 8.218349 
1 1 1    4    1   13 o  689.410   7.2228  5596.18  117.201  5167.71  179.036  5917.47  155.036  662.235   11.486  708.806   9.2931 -46.57123 14.77487 
1 1 1    4    1   14 o  360.128   5.1674  1526.73   43.800  1513.75   61.358  1540.22   62.545  358.539   7.2709  361.659   7.3476 -3.119720 10.33699 
1 1 1    4    1   15 o  198.155   3.2186  462.153   15.011  310.225   19.208  700.545   24.061  162.334   5.0272  243.955   4.1904 -81.62152 6.544671 
1 1 1    4    1   16 o  445.285   4.2717  2334.01   44.770  2471.77   96.428  2296.16   50.549  458.038   8.9445  441.642   4.8629 16.39569 10.18093 
1 1 1    4    1   17 o  672.128   6.1131  5319.25   96.708  4695.93  157.357  5697.58  122.593  631.187   10.592  695.528   7.4887 -64.34094 12.97201 
1 1 1    4    1   18 o  433.823   4.1979  2215.38   42.864  2698.12  108.910  2126.89   46.627  478.512   9.6701  425.059   4.6606 53.45230 10.73456 
1 1 1    4    1   19 o  509.809   4.2812  3059.42   51.371  2916.39   75.784  3181.01   69.874  497.669   6.4698  519.791   5.7114 -22.12122 8.630111 
1 1 1    4    1   20 o  338.245   3.1086  1346.59   24.748  1419.45   41.555  1306.55   30.808  347.237   5.0845  333.165   3.9287 14.07187 6.425544 
1 1 1    4    1   21 o  272.949   3.0496  876.867   19.591  1032.39   45.766  841.972   21.678  296.101   6.5669  267.458   3.4436 28.64227 7.415026 
1 1 1    4    1   22 o  261.246   2.4195  803.248   14.877  733.866   19.052  911.664   23.816  249.701   3.2417  278.305   3.6357 -28.60439 4.871078 
1 1 1    4    1   23 o   84.924   2.5271   84.882   5.0513   69.082   5.3197  229.718   16.106   76.612   2.9501  139.691   4.8987 -63.07891 5.718451 
1 1 1    4    1   24 o   65.629   2.3193   50.691   3.5825   46.801   4.6975   56.100   5.5387   62.977   3.1794   69.038   3.4086 -6.061184 4.661186 
1 1 1    4    1   25 o  577.195   4.3687  3921.71   59.350  3618.18   73.716  4481.04  100.066  554.359   5.6497  616.864   6.8921 -62.50397 8.911803 
1 1 1    4    1   26 o  105.702   2.6087  131.500   6.4902  143.771   9.0880  118.729   9.2717  110.520   3.4937  100.432   3.9223 10.08748 5.252656 
1 1 1    4    1   27 f  808.143   5.9155  7689.83  112.520  7729.25  160.191  7651.45  158.083  809.998   8.4025  805.918   8.3339 4.079895 11.83451 
1 1 1    4    1   28 o  792.151   5.8071  7388.55  108.272  7413.79  153.817  7363.77  152.431  793.293   8.2381  790.617   8.1914 2.676086 11.61746 
1 1 1    4    1   29 o  322.423   4.8290  1223.87   36.646  1254.82   53.025  1195.57   50.703  326.410   6.9020  318.616   6.7612 7.794830 9.661850 
1 1 1    4    1   30 o  276.806   3.1114  901.864   20.271  908.477   28.833  895.399   28.506  277.796   4.4097  275.790   4.3915 2.006317 6.223414 
1 1 1    4    1   31 f  235.266   5.9555  651.797   32.978   0.0000   0.0000  651.797   32.978  ?   ?   235.266   5.9555 0.000000 5.955463 
1 1 1    4    1   32 o  536.117   3.7957  3383.41   47.895  3512.97   76.868  3301.19   61.235  546.174   5.9796  529.513   4.9133 16.66028 7.739252 
1 1 1    4    1   33 o  184.036   2.0556  398.619   8.9039  487.357   15.217  352.423   10.980  203.480   3.1774  173.038   2.6959 30.44174 4.166960 
1 1 1    4    1   34 o  183.315   2.2409  395.512   9.6687  364.917   15.822  413.747   12.215  176.065   3.8180  187.489   2.7680 -11.42345 4.715808 
1 1 1    4    1   35 o  316.638   3.0536  1180.12   22.758  1130.16   27.821  1281.17   39.565  309.845   3.8148  329.857   5.0961 -20.01181 6.365759 
1 1 1    4    1   36 o  659.268   6.0297  5118.92   93.563  5139.63  132.920  5098.58  131.725  660.342   8.5521  657.704   8.5093 2.637390 12.06427 
1 1 1    4    1   37 o  403.938   4.0563  1920.88   38.565  1817.14   71.936  1962.71   45.684  392.694   7.7830  408.286   4.7540 -15.59219 9.120066 
1 1 1    4    1   38 o  304.396   3.0492  1090.65   21.846  1210.46   54.165  1067.37   23.874  320.530   7.1797  301.123   3.3685 19.40643 7.930592 
1 1 1    4    1   39 o  344.958   2.5851  1400.61   20.989  1431.08   30.356  1372.70   29.053  348.661   3.6991  341.478   3.6147 7.182983 5.172044 
1 1 1    4    1   40 o  306.093   2.4227  1102.78   17.454  1096.88   24.535  1108.83   24.835  305.250   3.4150  306.907   3.4381 -1.656708 4.845888 
1 1 1    4    1   41 o  169.220   2.3099  337.043   9.1999  368.390   12.396  298.599   13.727  176.905   2.9770  159.258   3.6621 17.64685 4.719543 
1 1 1    4    1   42 o  268.686   2.6799  849.776   16.948  832.114   23.244  869.826   24.765  265.852   3.7147  271.805   3.8710 -5.952606 5.365043 
1 1 1    4    1   43 o  199.513   2.3448  468.528   11.011  479.012   16.866  460.742   14.536  201.710   3.5526  197.835   3.1216 3.875153 4.729250 
1 1 1    4    1   44 o  443.549   3.3345  2316.07   34.811  2348.25   46.755  2276.04   52.145  446.559   4.4484  439.600   5.0397 6.958282 6.722133 
1 1 1    4    1   45 o   28.177   8.4133   9.4599   6.0058   15.894   7.6245  -1.0593   9.7488   36.004   9.0171   23.005   9.9145 12.99849 13.40166 
1 1 1    4    1   46 o   77.457   3.4605   70.635   6.3089   65.899   8.3016   77.109   9.7064   74.652   4.7494   80.747   5.1339 -6.094879 6.993875 
1 1 1    4    1   47 f  323.009   2.7201  1228.21   20.680  1241.14   27.773  1212.12   30.980  324.668   3.6344  320.827   4.1027 3.841125 5.480936 
1 1 1    4    1   48 o  281.874   3.0273  935.446   20.084  926.030   25.507  950.810   32.581  280.413   3.8647  284.080   4.8728 -3.666779 6.219324 
1 1 1    4    1   49 o  129.201   2.6917  196.536   8.1855  185.836   11.388  207.974   11.774  125.606   3.8519  132.879   3.7647 -7.273659 5.386086 
1 1 1    4    1   50 f   54.141   5.2903   34.901   6.6553   29.723   9.0000   41.148   9.8864   49.514   7.9952   58.556   7.3343 -9.042091 10.84963 
1 1 1    4    1   51 o   50.822   5.3424   30.818   6.2948   29.583   8.3689   32.427   9.5523   49.461   7.4176   51.709   8.1159 -2.247787 10.99494 
1 1 1    4    1   52 o   70.863   3.7157   59.364   6.1758   61.846   8.7345   56.883   8.7332   72.182   5.1755   69.182   5.4063 2.999939 7.484255 
1 1 1    4    1   53 o   28.064   7.8574   9.6262   5.3959   18.126   7.7870   1.7754   7.4838   38.249   8.8288   21.867   9.0080 16.38163 12.61320 
1 1 1    4    1   54 o  140.487   2.5449  232.572   8.4151  250.784   12.209  216.088   11.615  145.792   3.5578  135.323   3.6468 10.46910 5.094786 
1 1 1    4    1   55 o   42.306   5.4373   21.552   5.2888   16.207   7.6659   26.406   7.3062   36.068   9.0461   46.629   6.8624 -10.56062 11.35450 
1 1 1    4    1   56 o   54.067   4.6756   34.861   5.8914   41.070   8.4123   28.886   8.2533   58.448   6.2102   48.642   7.4460 9.806747 9.695787 
1 1 1    4    1   57 o   35.318   6.4372   15.318   5.1539   17.890   7.5385   13.060   7.0623   37.820   8.6558   32.407   8.9592 5.413586 12.45755 
1 1 1    4    2    0 o  851.023   10.725  8528.84  214.743  8528.84  214.743  8528.84  214.743  851.023   10.725  851.023   10.725 0.000000 0.000000 
1 1 1    4    2    1 o  168.770   4.6978  335.229   18.661  335.229   18.661   0.0000   0.0000  168.770   4.6978  ?   ?  0.000000 4.697770 
1 1 1    4    2    2 o  433.911   4.1866  2215.87   42.757  2008.18   52.138  2642.42   74.718  413.066   5.3628  473.813   6.6999 -60.74655 8.581862 
1 1 1    4    2    3 o  793.570   7.0963  7412.59  132.546  7219.70  179.886  7641.71  196.053  783.110   9.7595  805.654   10.339 -22.54437 14.21767 
1 1 1    4    2    4 o  550.393   7.1953  3565.74   93.212   0.0000   0.0000  3565.74   93.212  ?   ?   550.393   7.1953 0.000000 7.195341 
1 1 1    4    2    5 f  1163.17   11.810 15931.04  323.325 15465.35  533.872 16200.79  406.314  1145.46   19.802  1172.79   14.720 -27.33350 24.67366 
1 1 1    4    2    6 o  375.980   7.3976  1663.98   65.464   0.0000   0.0000  1663.98   65.464  ?   ?   375.980   7.3976 0.000000 7.397601 
1 1 1    4    2    7 o  532.899   5.7515  3342.53   72.140  4293.23  171.517  3138.21   79.515  603.785   12.069  516.343   6.5428 87.44238 13.72858 
1 1 1    4    2    8 o  728.061   7.5786  6240.04  129.869  5948.89  208.852  6423.59  165.827  710.683   12.486  738.624   9.5386 -27.94073 15.71246 
1 1 1    4    2    9 o  919.357   9.4269  9952.26  203.985 10075.99  359.941  9893.72  247.582  924.531   16.541  916.529   11.477 8.002502 20.13272 
1 1 1    4    2   10 o  432.547   4.1967  2202.09   42.726  2020.25   53.271  2530.02   71.537  414.286   5.4631  463.596   6.5561 -49.31039 8.533945 
1 1 1    4    2   11 o  147.359   2.5393  255.560   8.8071  540.930   19.282  180.327   9.9002  214.381   3.8213  123.781   3.3982 90.60074 5.113709 
1 1 1    4    2   12 o  499.694   6.6642  2939.75   78.379  2950.54  111.433  2929.18  110.265  500.501   9.4594  498.690   9.3942 1.812073 13.33159 
1 1 1    4    2   13 o  311.941   3.3408  1145.29   24.528  1015.24   29.849  1415.71   43.042  293.684   4.3183  346.785   5.2733 -53.10153 6.815826 
1 1 1    4    2   14 o  130.232   3.4252  199.626   10.499  204.262   15.018  195.194   14.684  131.726   4.8437  128.768   4.8450 2.957245 6.850976 
1 1 1    4    2   15 o  910.598   8.1056  9767.22  173.725  9856.67  249.133  9682.56  242.373  914.320   11.577  906.240   11.363 8.080261 16.22161 
1 1 1    4    2   16 o  1363.57   11.971 21926.87  384.210 21954.38  544.893 21899.68  541.831  1362.99   16.985  1361.31   16.911 1.674072 23.96805 
1 1 1    4    2   17 o  338.238   3.5069  1346.60   27.918  1276.65   37.070  1438.28   42.438  329.311   4.7826  349.527   5.1585 -20.21555 7.034470 
1 1 1    4    2   18 o  484.807   4.6124  2766.84   52.631  3034.78   83.766  2592.07   67.653  507.640   7.0107  469.192   6.1262 38.44800 9.310227 
1 1 1    4    2   19 o  410.157   3.5977  1980.14   34.731  1879.62   51.464  2064.21   47.065  399.564   5.4723  418.745   4.7753 -19.18088 7.262939 
1 1 1    4    2   20 o  342.737   3.5250  1382.65   28.436  1497.53   62.970  1353.22   31.870  356.584   7.5028  339.061   3.9936 17.52267 8.499448 
1 1 1    4    2   21 o  386.951   3.8537  1762.44   35.098  1679.79   66.635  1794.18   41.290  377.663   7.4964  390.405   4.4935 -12.74188 8.740008 
1 1 1    4    2   22 o  520.100   4.3621  3184.22   53.398  3261.37   71.299  3085.66   80.584  526.313   5.7556  511.897   6.6883 14.41528 8.823881 
1 1 1    4    2   23 o  537.593   4.1035  3401.92   51.922  3567.07   78.322  3272.43   69.351  550.414   6.0457  527.211   5.5888 23.20313 8.233208 
1 1 1    4    2   24 o  431.329   3.4248  2189.80   34.769  2147.52   47.971  2236.58   50.464  427.112   4.7719  435.874   4.9190 -8.761963 6.853274 
1 1 1    4    2   25 o   71.859   3.0026   60.776   5.0784  133.886   13.761   49.249   5.4641  106.497   5.5088   64.584   3.6090 41.91275 6.585697 
1 1 1    4    2   26 o   87.970   2.3791   91.080   4.9259  108.106   8.0087   80.719   6.2474   95.835   3.5505   82.813   3.2052 13.02277 4.783254 
1 1 1    4    2   27 o  679.302   5.5280  5433.07   88.385  5217.34  131.378  5611.43  119.460  665.476   8.3877  690.238   7.3532 -24.76190 11.15454 
1 1 1    4    2   28 o  570.625   4.7366  3833.32   63.615  3925.19  103.871  3778.18   80.473  577.254   7.6451  566.442   6.0360 10.81213 9.740641 
1 1 1    4    2   29 o  391.638   3.4829  1805.41   32.105  1724.83   47.980  1870.73   43.202  382.746   5.3260  398.630   4.6046 -15.88376 7.040482 
1 1 1    4    2   30 o  277.052   2.5416  903.416   16.573  904.681   23.214  902.101   23.669  277.230   3.5576  276.833   3.6327 0.3969421 5.084558 
1 1 1    4    2   31 o  502.566   3.8746  2973.21   45.832  3029.71   66.475  2922.01   63.276  507.242   5.5680  498.154   5.3967 9.088104 7.754153 
1 1 1    4    2   32 o  351.670   2.9472  1455.66   24.394  1460.41   34.542  1450.94   34.455  352.212   4.1667  351.069   4.1698 1.143158 5.894831 
1 1 1    4    2   33 o  661.106   5.3996  5146.61   84.019  5097.91  130.594  5181.00  109.747  657.684   8.4365  663.172   7.0311 -5.487854 10.98225 
1 1 1    4    2   34 o  314.734   3.3944  1166.03   25.145  1201.29   36.121  1132.88   35.025  319.417   4.8046  310.190   4.7973 9.227386 6.789623 
1 1 1    4    2   35 o  190.591   2.4970  427.542   11.201  379.163   16.360  470.236   15.369  179.467   3.8731  199.871   3.2670 -20.40402 5.066939 
1 1 1    4    2   36 o   26.864   7.2190   8.7909   4.6622   8.3015   7.3589   9.1191   6.0259   27.691   9.4304   27.781   8.4573 -0.8980370E-01 12.66726 
1 1 1    4    2   37 o  278.652   3.2233  913.990   21.140  838.066   26.903  1036.56   34.182  266.804   4.2840  296.705   4.8947 -29.90021 6.504687 
1 1 1    4    2   38 o  481.737   4.1420  2732.17   46.965  2722.09   60.086  2747.98   75.294  480.787   5.3098  482.980   6.6234 -2.193512 8.489023 
1 1 1    4    2   39 o  315.937   2.8183  1174.90   20.957  1136.60   28.434  1220.45   31.008  310.716   3.8880  321.968   4.0918 -11.25204 5.644409 
1 1 1    4    2   40 o  383.317   3.1926  1729.63   28.803  1784.61   42.037  1680.97   39.545  389.304   4.5877  377.838   4.4468 11.46643 6.389107 
1 1 1    4    2   41 o  112.628   2.9678  149.324   7.8674  149.613   9.6323  148.743   13.636  112.730   3.6303  112.379   5.1552 0.3512878 6.305202 
1 1 1    4    2   42 f  279.417   2.6795  919.017   17.622  907.248   24.412  931.821   25.463  277.592   3.7363  281.323   3.8456 -3.730469 5.361750 
1 1 1    4    2   43 o  322.290   2.8925  1222.72   21.942  1155.76   29.039  1311.82   33.497  313.304   3.9380  333.772   4.2639 -20.46765 5.804182 
1 1 1    4    2   44 o  132.211   2.5914  205.752   8.0638  194.557   11.067  218.421   11.774  128.550   3.6577  136.206   3.6726 -7.655487 5.183313 
1 1 1    4    2   45 o  165.958   2.3452  324.181   9.1606  361.776   14.162  297.137   12.012  175.299   3.4325  158.872   3.2123 16.42656 4.701158 
1 1 1    4    2   46 o  276.542   2.7080  900.225   17.626  870.820   28.639  918.156   22.363  271.927   4.4746  279.261   3.4023 -7.334625 5.621201 
1 1 1    4    2   47 o   63.529   4.4606   47.769   6.6275   47.318   9.4200   48.210   9.3261   63.029   6.4404   63.641   6.3092 -0.6122856 9.015812 
1 1 1    4    2   48 o  203.344   2.7995  486.806   13.399  508.925   17.218  452.843   21.335  207.888   3.5188  196.054   4.6236 11.83401 5.810287 
1 1 1    4    2   49 o  168.612   4.5849  335.038   18.196  355.097   23.946  307.633   27.990  173.510   5.8636  161.393   7.3683 12.11702 9.416644 
1 1 1    4    2   50 o  255.475   3.1808  768.747   19.126  819.435   27.927  723.971   26.248  263.650   4.5004  247.817   4.5000 15.83298 6.364295 
1 1 1    4    2   51 o   18.861   7.5995   1.8613   5.1879   2.3490   7.4089   1.3922   7.2669   22.263   9.0424   21.351   8.8434 0.9115696 12.64792 
1 1 1    4    2   52 o   69.656   3.6678   57.367   5.9921   61.299   8.5188   53.516   8.4302   71.865   5.0689   67.084   5.3845 4.780426 7.395016 
1 1 1    4    2   53 f   60.198   4.5042   43.036   6.3356   56.426   10.399   35.131   7.9897   68.686   6.5099   54.072   6.4021 14.61353 9.130541 
1 1 1    4    2   54 o  175.296   2.4803  362.100   10.234  377.168   14.778  348.216   14.185  178.788   3.5117  171.789   3.5083 6.998672 4.963923 
1 1 1    4    2   55 o  111.609   3.0363  146.931   7.9762  157.544   12.914  140.385   10.142  115.379   4.7555  109.009   3.9528 6.370079 6.183820 
1 1 1    4    2   56 o   82.029   4.0081   79.551   7.7384   80.607   11.978   78.794   10.138   82.074   6.2473   81.325   5.3261 0.7483444 8.209478 
1 1 1    4    2   57 o   73.396   3.3706   63.633   5.8228   72.579   8.3766   55.268   8.0998   78.134   4.5749   68.055   5.0937 10.07875 6.846548 
1 1 1    4    3    0 o  408.543   5.6187  1965.47   54.005  1965.47   54.005  1965.47   54.005  408.543   5.6187  408.543   5.6187 -0.000000 0.000000 
1 1 1    4    3    1 o  1183.20   10.403 16482.99  289.712 17156.84  435.294 15947.13  388.173  1206.81   15.325  1163.57   14.174 43.23694 20.87460 
1 1 1    4    3    2 o  646.138   8.3037  4914.73  126.283   0.0000   0.0000  4914.73  126.283  ?   ?   646.138   8.3037 0.000000 8.303735 
1 1 1    4    3    3 o  657.024   8.4351  5081.85  130.442   0.0000   0.0000  5081.85  130.442  ?   ?   657.024   8.4351 0.000000 8.435100 
1 1 1    4    3    4 o  770.886   8.0003  6995.73  145.159  8220.42  314.005  6662.88  163.701  835.253   15.972  752.284   9.2454 82.96869 18.45525 
1 1 1    4    3    5 o  1141.53   14.232 15351.57  382.391 14572.42  495.603 16497.75  601.104  1111.73   18.940  1182.57   21.596 -70.83252 28.72506 
1 1 1    4    3    6 o  641.164   5.8441  4838.82   88.193  4947.90  128.730  4742.33  121.070  648.281   8.4367  634.681   8.1046 13.60040 11.69883 
1 1 1    4    3    7 f  1230.89   10.817 17843.13  313.394 17768.21  439.928 17920.32  446.559  1227.86   15.222  1233.08   15.386 -5.224854 21.64413 
1 1 1    4    3    8 o  946.648   8.3977 10551.30  187.109 10919.41  278.508 10248.48  252.609  962.750   12.291  932.764   11.506 29.98596 16.83610 
1 1 1    4    3    9 o  483.155   4.5723  2747.65   51.996  2798.95   75.392  2701.12   71.806  487.601   6.5692  479.009   6.3690 8.592560 9.149747 
1 1 1    4    3   11 o  553.643   5.1482  3608.25   67.086  3926.39  106.179  3396.87   86.549  577.431   7.8125  537.124   6.8461 40.30688 10.38770 
1 1 1    4    3   12 o  740.862   6.6781  6462.85  116.450  6380.44  161.474  6552.16  168.095  735.937   9.3221  745.753   9.5766 -9.815857 13.36464 
1 1 1    4    3   14 o  656.148   5.9854  5069.30   92.435  4828.79  121.199  5403.74  142.917  640.258   8.0426  677.225   8.9661 -36.96698 12.04468 
1 1 1    4    3   15 f  405.670   4.6119  1937.32   44.035  2082.68   83.484  1881.29   51.832  420.455   8.4360  399.733   5.5092 20.72192 10.07558 
1 1 1    4    3   16 o  233.070   3.9875  639.430   21.874   0.0000   0.0000  639.430   21.874  ?   ?   233.070   3.9875 0.000000 3.987498 
1 1 1    4    3   17 o  794.151   7.1319  7427.55  133.307  7380.92  186.533  7476.23  190.581  791.368   10.015  796.444   10.167 -5.075317 14.27067 
1 1 1    4    3   18 o  615.835   5.6592  4465.25   82.029  4393.60  113.277  4544.24  118.943  610.742   7.8802  621.105   8.1363 -10.36334 11.32684 
1 1 1    4    3   19 o  472.191   4.5168  2624.69   50.199  2610.97   70.514  2638.79   71.480  470.887   6.3623  473.387   6.4153 -2.500458 9.035218 
1 1 1    4    3   20 o  347.945   3.5969  1425.01   29.457  1466.46   43.075  1388.60   40.373  352.934   5.1855  343.442   4.9944 9.492188 7.199568 
1 1 1    4    3   21 o  644.733   5.2770  4893.82   80.079  4664.96  117.771  5090.61  109.210  629.320   7.9510  657.466   7.0574 -28.14655 10.63128 
1 1 1    4    3   22 o  321.087   3.0458  1213.44   23.018  1160.73   34.932  1253.90   30.602  314.006   4.7265  326.380   3.9837 -12.37436 6.181355 
1 1 1    4    3   23 o  661.985   5.4024  5159.35   84.175  5473.42  144.811  4999.08  103.447  681.581   9.0269  651.546   6.7457 30.03467 11.26893 
1 1 1    4    3   24 o  372.608   4.3799  1634.34   38.412  1619.60   46.575  1665.69   67.924  370.899   5.3352  376.055   7.6741 -5.156158 9.346393 
1 1 1    4    3   25 o  111.087   2.0976  145.234   5.4845  129.899   7.5669  162.208   7.9607  105.054   3.0602  117.395   2.8811 -12.34118 4.203054 
1 1 1    4    3   26 o  511.260   4.3077  3076.99   51.836  3079.46   81.953  3075.34   66.924  511.354   6.8092  511.074   5.5635 0.2806396 8.793111 
1 1 1    4    3   27 o  539.711   4.5180  3429.14   57.392  3250.53   83.713  3587.53   78.836  525.359   6.7701  551.961   6.0683 -26.60260 9.091653 
1 1 1    4    3   28 o  452.949   4.3630  2415.23   46.513  2470.68   55.469  2283.87   85.373  458.090   5.1446  440.275   8.2385 17.81570 9.712877 
1 1 1    4    3   29 o  106.998   2.7253  134.750   6.8635   89.310   8.9783  198.644   10.646   86.988   4.3995  129.907   3.4820 -42.91843 5.610659 
1 1 1    4    3   30 o  390.565   3.5009  1795.58   32.182  1748.92   49.204  1830.46   42.544  385.394   5.4244  394.307   4.5841 -8.913116 7.101988 
1 1 1    4    3   31 o  688.165   5.6105  5576.68   90.874  5617.13  118.517  5518.97  141.565  690.505   7.2923  684.280   8.7897 6.225098 11.42089 
1 1 1    4    3   32 o  287.978   2.9056  976.144   19.694  995.290   25.840  949.605   30.421  290.771   3.7756  284.000   4.5511 6.771088 5.913343 
1 1 1    4    3   33 o  264.888   2.5508  825.852   15.903  760.751   20.799  917.491   24.676  254.218   3.4760  279.174   3.7554 -24.95680 5.117209 
1 1 1    4    3   34 o  218.284   2.3771  560.809   12.213  591.723   17.967  534.260   16.650  224.205   3.4048  213.042   3.3206 11.16298 4.755922 
1 1 1    4    3   35 o  327.355   2.8754  1261.35   22.155  1244.89   30.906  1278.75   31.775  325.182   4.0380  329.573   4.0963 -4.391083 5.751926 
1 1 1    4    3   36 f  736.909   4.7182  6393.85   81.835  6524.02  119.026  6277.16  112.697  744.170   6.7955  729.981   6.5592 14.18872 9.444724 
1 1 1    4    3   37 o  182.413   2.3874  391.640   10.250  374.263   14.157  410.787   14.860  178.309   3.3732  186.807   3.3797 -8.497849 4.775031 
1 1 1    4    3   38 o  805.809   5.4767  7647.16  103.872  7700.03  160.176  7608.79  136.453  808.186   8.4206  803.568   7.2146 4.617432 11.08858 
1 1 1    4    3   39 o  263.310   2.3715  816.046   14.697  841.779   22.771  797.670   19.242  267.402   3.6180  260.313   3.1406 7.089050 4.790994 
1 1 1    4    3   40 o  244.445   2.3137  703.314   13.312  731.512   20.738  683.553   17.360  249.271   3.5346  240.973   3.0609 8.298660 4.675753 
1 1 1    4    3   41 o  259.195   2.8746  790.835   17.537  815.759   28.167  775.058   22.410  263.195   4.5469  256.574   3.7109 6.621185 5.869000 
1 1 1    4    3   42 o  431.810   3.8410  2195.43   39.037  2206.57   61.799  2188.03   50.356  432.743   6.0674  431.011   4.9638 1.732452 7.839203 
1 1 1    4    3   43 o   60.893   4.0174   43.850   5.7254   42.145   7.9433   45.694   8.2599   59.535   5.7398   62.015   5.7235 -2.480064 8.105793 
1 1 1    4    3   44 o  321.503   2.8952  1216.77   21.909  1237.35   31.316  1197.03   30.661  324.165   4.1044  318.842   4.0857 5.323792 5.791314 
1 1 1    4    3   45 o  167.082   3.2286  328.649   12.697  291.146   16.750  379.310   19.468  157.233   4.5260  179.465   4.6088 -22.23193 6.459515 
1 1 1    4    3   46 o   85.422   3.3832   85.910   6.8021   89.156   8.9840   81.551   10.413   86.895   4.4071   83.027   5.3570 3.868835 6.936869 
1 1 1    4    3   47 o  211.691   2.9646  527.589   14.771  555.094   21.545  503.195   20.291  217.094   4.2165  206.698   4.1707 10.39578 5.930740 
1 1 1    4    3   48 o  263.024   2.8724  814.542   17.782  824.618   23.305  800.502   27.511  264.602   3.7421  260.658   4.4843 3.943848 5.840564 
1 1 1    4    3   49 o  103.117   3.4747  125.245   8.4332  125.906   10.623  124.118   13.869  103.362   4.3665  102.409   5.7774 0.9524231 7.241832 
1 1 1    4    3   50 o  160.792   3.1626  304.548   11.969  310.464   15.084  294.493   19.666  162.303   3.9487  157.980   5.2890 4.322617 6.600403 
1 1 1    4    3   51 o  128.340   6.3938  194.813   19.314   0.0000   0.0000  194.813   19.314  ?   ?   128.340   6.3938 0.000000 6.393771 
1 1 1    4    3   52 o   66.362   9.6630   53.634   14.650   0.0000   0.0000   53.634   14.650  ?   ?    66.362   9.6630 0.000000 9.663031 
1 1 1    4    3   53 o   92.286   3.8475  100.518   8.3573   98.128   9.7082  107.357   16.424   91.132   4.5260   94.723   7.4261 -3.590233 8.696709 
1 1 1    4    3   54 o   24.248   7.5905   6.9518   4.8144   2.5174   6.7437   11.561   6.8755   21.466   8.6590   30.750   8.9551 -9.283405 12.45681 
1 1 1    4    3   55 f   23.416   7.6013   6.3522   4.7923   13.438   6.8005  -0.6375   6.7545   32.871   8.6665   19.067   8.2349 13.80396 11.95494 
1 1 1    4    3   56 o   26.388   7.7304   8.4996   5.1100   9.3585   6.7348   7.3342   7.8448   28.114   8.9993   26.776   9.6867 1.338223 13.22196 
1 1 1    4    3   57 o   59.164   5.0365   41.854   6.9467   39.055   12.672   43.056   8.3061   55.868   10.004   59.824   5.9790 -3.956123 11.65452 
1 1 1    4    4    0 o  905.389   16.123  9659.67  343.340  9659.67  343.340  9659.67  343.340  905.389   16.123  905.389   16.123 0.000000 0.000000 
1 1 1    4    4    1 o  468.788   8.9142  2589.64   98.277  2589.64   98.277  2589.64   98.277  468.788   8.9142  468.788   8.9142 -0.000000 0.000000 
1 1 1    4    4    2 o  478.550   9.0665  2698.64  102.038  2698.64  102.038  2698.64  102.038  478.550   9.0665  478.550   9.0665 0.000000 0.000000 
1 1 1    4    4    3 o   71.444   3.4726   60.495   5.8078   60.495   5.8078   60.495   5.8078   71.444   3.4726   71.444   3.4726 0.000000 0.000000 
1 1 1    4    4    4 o  796.510   10.096  7472.31  189.208  7472.31  189.208  7472.31  189.208  796.510   10.096  796.510   10.096 -0.000000 0.000000 
1 1 1    4    4    5 f  145.693   3.3368  250.205   11.429  250.205   11.429  250.205   11.429  145.693   3.3368  145.693   3.3368 -0.000000 0.000000 
1 1 1    4    4    6 o  462.347   6.2407  2517.43   67.884  2517.43   67.884  2517.43   67.884  462.347   6.2407  462.347   6.2407 0.000000 0.000000 
1 1 1    4    4    7 o  745.477   9.4999  6545.84  166.625  6545.84  166.625  6545.84  166.625  745.477   9.4999  745.477   9.4999 -0.000000 0.000000 
1 1 1    4    4    8 o  957.457   12.020 10801.17  270.769 10801.17  270.769 10801.17  270.769  957.457   12.020  957.457   12.020 0.000000 0.000000 
1 1 1    4    4   10 o   24.839   8.6286   9.4819   4.5551   9.4819   4.5551   9.4819   4.5551   24.839   8.6286   24.839   8.6286 0.000000 0.000000 
1 1 1    4    4   11 f  821.435   10.407  7950.68  201.134  7950.68  201.134  7950.68  201.134  821.435   10.407  821.435   10.407 0.000000 0.000000 
1 1 1    4    4   12 f  464.979   6.2865  2546.57   68.771  2546.57   68.771  2546.57   68.771  464.979   6.2865  464.979   6.2865 0.000000 0.000000 
1 1 1    4    4   14 o  143.130   3.4777  241.542   11.700  241.542   11.700  241.542   11.700  143.130   3.4777  143.130   3.4777 -0.000000 0.000000 
1 1 1    4    4   15 o  796.384   10.121  7474.05  189.649  7474.05  189.649  7474.05  189.649  796.384   10.121  796.384   10.121 -0.000000 0.000000 
1 1 1    4    4   17 o  788.507   10.033  7326.97  186.129  7326.97  186.129  7326.97  186.129  788.507   10.033  788.507   10.033 0.000000 0.000000 
1 1 1    4    4   18 o  794.573   10.110  7440.42  189.002  7440.42  189.002  7440.42  189.002  794.573   10.110  794.573   10.110 -0.000000 0.000000 
1 1 1    4    4   19 o  224.401   4.0091  593.262   21.160  593.262   21.160  593.262   21.160  224.401   4.0091  224.401   4.0091 -0.000000 0.000000 
1 1 1    4    4   20 f  184.635   3.7809  401.745   16.415  401.745   16.415  401.745   16.415  184.635   3.7809  184.635   3.7809 -0.000000 0.000000 
1 1 1    4    4   21 o  315.501   4.7927  1172.52   35.571  1172.52   35.571  1172.52   35.571  315.501   4.7927  315.501   4.7927 -0.000000 0.000000 
1 1 1    4    4   22 o  795.343   14.351  7467.50  268.443  7467.50  268.443  7467.50  268.443  795.343   14.351  795.343   14.351 -0.000000 0.000000 
1 1 1    4    4   23 o   74.928   4.8001   66.896   8.3856   66.896   8.3856   66.896   8.3856   74.928   4.8001   74.928   4.8001 0.000000 0.000000 
1 1 1    4    4   24 o  226.756   3.9630  605.775   21.136  605.775   21.136  605.775   21.136  226.756   3.9630  226.756   3.9630 0.000000 0.000000 
1 1 1    4    4   27 o  141.258   5.4574  235.979   18.083  235.979   18.083  235.979   18.083  141.258   5.4574  141.258   5.4574 -0.000000 0.000000 
1 1 1    4    4   28 o  615.872   8.0482  4470.82  116.619  4470.82  116.619  4470.82  116.619  615.872   8.0482  615.872   8.0482 0.000000 0.000000 
1 1 1    4    4   29 o  225.113   3.2975  596.876   17.463  596.876   17.463  596.876   17.463  225.113   3.2975  225.113   3.2975 0.000000 0.000000 
1 1 1    4    4   30 o  340.720   4.1175  1367.26   33.009  1367.26   33.009  1367.26   33.009  340.720   4.1175  340.720   4.1175 -0.000000 0.000000 
1 1 1    4    4   31 o  211.731   3.2485  528.072   16.180  528.072   16.180  528.072   16.180  211.731   3.2485  211.731   3.2485 0.000000 0.000000 
1 1 1    4    4   32 f  160.620   3.1054  304.022   11.730  304.022   11.730  304.022   11.730  160.620   3.1054  160.620   3.1054 0.000000 0.000000 
1 1 1    4    4   33 o  376.202   4.4318  1667.12   39.229  1667.12   39.229  1667.12   39.229  376.202   4.4318  376.202   4.4318 0.000000 0.000000 
1 1 1    4    4   34 f   24.372   10.428   9.9654   6.1092   9.9654   6.1092   9.9654   6.1092   24.372   10.428   24.372   10.428 -0.000000 0.000000 
1 1 1    4    4   35 o  1306.69   13.331 20208.59  409.914 20208.59  409.914 20208.59  409.914  1306.69   13.331  1306.69   13.331 -0.000000 0.000000 
1 1 1    4    4   36 o   47.737   6.9768   28.521   7.3495   28.521   7.3495   28.521   7.3495   47.737   6.9768   47.737   6.9768 -0.000000 0.000000 
1 1 1    4    4   37 o  280.793   3.7664  928.849   24.882  928.849   24.882  928.849   24.882  280.793   3.7664  280.793   3.7664 0.000000 0.000000 
1 1 1    4    4   38 o   89.171   4.2618   94.284   8.8980   94.284   8.8980   94.284   8.8980   89.171   4.2618   89.171   4.2618 -0.000000 0.000000 
1 1 1    4    4   39 o  447.849   5.0846  2364.20   53.581  2364.20   53.581  2364.20   53.581  447.849   5.0846  447.849   5.0846 0.000000 0.000000 
1 1 1    4    4   40 o   69.436   5.3105   57.818   8.5622   57.818   8.5622   57.818   8.5622   69.436   5.3105   69.436   5.3105 0.000000 0.000000 
1 1 1    4    4   41 o  160.928   3.5498  305.468   13.431  305.468   13.431  305.468   13.431  160.928   3.5498  160.928   3.5498 -0.000000 0.000000 
1 1 1    4    4   42 o   79.918   6.4949   76.859   12.031   76.859   12.031   76.859   12.031   79.918   6.4949   79.918   6.4949 0.000000 0.000000 
1 1 1    4    4   43 o  158.272   4.6351  296.027   17.233  296.027   17.233  296.027   17.233  158.272   4.6351  158.272   4.6351 0.000000 0.000000 
1 1 1    4    4   44 o  124.372   3.2868  182.578   9.6062  182.578   9.6062  182.578   9.6062  124.372   3.2868  124.372   3.2868 0.000000 0.000000 
1 1 1    4    4   45 o  185.127   3.4052  404.171   14.826  404.171   14.826  404.171   14.826  185.127   3.4052  185.127   3.4052 -0.000000 0.000000 
1 1 1    4    4   46 o  465.370   5.2554  2557.75   57.548  2557.75   57.548  2557.75   57.548  465.370   5.2554  465.370   5.2554 0.000000 0.000000 
1 1 1    4    4   47 o  108.388   3.8503  139.090   9.7945  139.090   9.7945  139.090   9.7945  108.388   3.8503  108.388   3.8503 0.000000 0.000000 
1 1 1    4    4   48 o  217.359   4.2107  558.680   21.523  558.680   21.523  558.680   21.523  217.359   4.2107  217.359   4.2107 0.000000 0.000000 
1 1 1    4    4   50 o   19.220   10.683   6.3428   7.1440   6.3428   7.1440   6.3428   7.1440   19.220   10.683   19.220   10.683 0.000000 0.000000 
1 1 1    4    4   51 o  188.499   3.9869  422.473   17.670  422.473   17.670  422.473   17.670  188.499   3.9869  188.499   3.9869 0.000000 0.000000 
1 1 1    4    4   52 o   21.931   10.943   9.1024   6.8749   9.1024   6.8749   9.1024   6.8749   21.931   10.943   21.931   10.943 -0.000000 0.000000 
1 1 1    4    4   53 o   78.248   4.7695   74.524   8.7093   74.524   8.7093   74.524   8.7093   78.248   4.7695   78.248   4.7695 -0.000000 0.000000 
1 1 1    4    4   55 o   50.585   6.6023   33.614   7.4902   33.614   7.4902   33.614   7.4902   50.585   6.6023   50.585   6.6023 0.000000 0.000000 
1 1 1    5    0    4 o  948.154   16.814 10596.64  374.963 10596.64  374.963 10596.64  374.963  948.154   16.814  948.154   16.814 0.000000 0.000000 
1 1 1    5    0    5 o  773.921   13.881  7058.91  252.670  7058.91  252.670  7058.91  252.670  773.921   13.881  773.921   13.881 0.000000 0.000000 
1 1 1    5    0    6 o  369.014   7.3079  1604.64   63.416  1604.64   63.416  1604.64   63.416  369.014   7.3079  369.014   7.3079 -0.000000 0.000000 
1 1 1    5    0    7 o  157.824   4.5389  293.876   16.829  293.876   16.829  293.876   16.829  157.824   4.5389  157.824   4.5389 -0.000000 0.000000 
1 1 1    5    0    8 o  366.538   7.2584  1583.23   62.564  1583.23   62.564  1583.23   62.564  366.538   7.2584  366.538   7.2584 0.000000 0.000000 
1 1 1    5    0    9 o  963.668   17.083 10951.84  387.204 10951.84  387.204 10951.84  387.204  963.668   17.083  963.668   17.083 -0.000000 0.000000 
1 1 1    5    0   10 f   59.203   4.4151   41.937   6.0735   41.937   6.0735   41.937   6.0735   59.203   4.4151   59.203   4.4151 0.000000 0.000000 
1 1 1    5    0   11 o  677.824   12.272  5416.63  195.639  5416.63  195.639  5416.63  195.639  677.824   12.272  677.824   12.272 -0.000000 0.000000 
1 1 1    5    0   12 o  118.320   4.1128  165.367   11.422  165.367   11.422  165.367   11.422  118.320   4.1128  118.320   4.1128 0.000000 0.000000 
1 1 1    5    0   14 o  837.225   15.073  8272.16  296.812  8272.16  296.812  8272.16  296.812  837.225   15.073  837.225   15.073 -0.000000 0.000000 
1 1 1    5    0   16 f  436.169   8.4264  2242.73   86.433  2242.73   86.433  2242.73   86.433  436.169   8.4264  436.169   8.4264 -0.000000 0.000000 
1 1 1    5    0   18 o  602.255   11.082  4277.48  156.975  4277.48  156.975  4277.48  156.975  602.255   11.082  602.255   11.082 -0.000000 0.000000 
1 1 1    5    0   21 o  476.528   6.4416  2674.88   72.219  2674.88   72.219  2674.88   72.219  476.528   6.4416  476.528   6.4416 0.000000 0.000000 
1 1 1    5    0   22 o  434.215   5.9853  2220.89   61.144  2220.89   61.144  2220.89   61.144  434.215   5.9853  434.215   5.9853 0.000000 0.000000 
1 1 1    5    0   23 o  503.017   6.7461  2980.73   79.838  2980.73   79.838  2980.73   79.838  503.017   6.7461  503.017   6.7461 -0.000000 0.000000 
1 1 1    5    0   24 o  587.503   6.2755  4065.13   86.755  4065.13   86.755  4065.13   86.755  587.503   6.2755  587.503   6.2755 0.000000 0.000000 
1 1 1    5    0   25 o  313.471   3.8104  1157.12   28.104  1157.12   28.104  1157.12   28.104  313.471   3.8104  313.471   3.8104 0.000000 0.000000 
1 1 1    5    0   27 o  661.644   6.9593  5157.09  108.349  5157.09  108.349  5157.09  108.349  661.644   6.9593  661.644   6.9593 0.000000 0.000000 
1 1 1    5    0   28 o  172.716   2.5657  351.330   10.425  351.330   10.425  351.330   10.425  172.716   2.5657  172.716   2.5657 -0.000000 0.000000 
1 1 1    5    0   29 o  524.294   4.9300  3237.13   60.825  3237.13   60.825  3237.13   60.825  524.294   4.9300  524.294   4.9300 0.000000 0.000000 
1 1 1    5    0   30 o  186.269   3.0774  408.723   13.483  408.723   13.483  408.723   13.483  186.269   3.0774  186.269   3.0774 -0.000000 0.000000 
1 1 1    5    0   31 o  253.491   2.9972  756.668   17.877  756.668   17.877  756.668   17.877  253.491   2.9972  253.491   2.9972 -0.000000 0.000000 
1 1 1    5    0   32 o  261.108   3.0527  802.839   18.755  802.839   18.755  802.839   18.755  261.108   3.0527  261.108   3.0527 -0.000000 0.000000 
1 1 1    5    0   33 o   19.292   8.9272   6.3998   4.4748   6.3998   4.4748   6.3998   4.4748   19.292   8.9272   19.292   8.9272 -0.000000 0.000000 
1 1 1    5    0   34 o   48.958   8.3259   30.584   8.7608   30.584   8.7608   30.584   8.7608   48.958   8.3259   48.958   8.3259 0.000000 0.000000 
1 1 1    5    0   35 o  368.313   5.4330  1598.85   47.075  1598.85   47.075  1598.85   47.075  368.313   5.4330  368.313   5.4330 -0.000000 0.000000 
1 1 1    5    0   36 o  738.328   7.7365  6429.28  134.410  6429.28  134.410  6429.28  134.410  738.328   7.7365  738.328   7.7365 0.000000 0.000000 
1 1 1    5    0   37 o  107.756   7.7196  139.007   19.348  139.007   19.348  139.007   19.348  107.756   7.7196  107.756   7.7196 -0.000000 0.000000 
1 1 1    5    0   38 o  154.750   3.3621  282.344   12.233  282.344   12.233  282.344   12.233  154.750   3.3621  154.750   3.3621 0.000000 0.000000 
1 1 1    5    0   39 o  531.501   5.8108  3330.58   72.673  3330.58   72.673  3330.58   72.673  531.501   5.8108  531.501   5.8108 -0.000000 0.000000 
1 1 1    5    0   40 o  219.597   3.5236  568.310   18.202  568.310   18.202  568.310   18.202  219.597   3.5236  219.597   3.5236 -0.000000 0.000000 
1 1 1    5    0   41 o  278.219   3.8291  912.268   25.063  912.268   25.063  912.268   25.063  278.219   3.8291  278.219   3.8291 -0.000000 0.000000 
1 1 1    5    0   42 o  519.563   5.7434  3185.10   70.216  3185.10   70.216  3185.10   70.216  519.563   5.7434  519.563   5.7434 0.000000 0.000000 
1 1 1    5    0   43 o  369.730   3.8634  1611.02   33.612  1611.02   33.612  1611.02   33.612  369.730   3.8634  369.730   3.8634 -0.000000 0.000000 
1 1 1    5    0   44 o  200.283   3.0792  472.746   14.507  472.746   14.507  472.746   14.507  200.283   3.0792  200.283   3.0792 -0.000000 0.000000 
1 1 1    5    0   45 o  148.688   3.1737  260.757   11.095  260.757   11.095  260.757   11.095  148.688   3.1737  148.688   3.1737 -0.000000 0.000000 
1 1 1    5    0   46 o  153.320   3.5898  277.461   12.938  277.461   12.938  277.461   12.938  153.320   3.5898  153.320   3.5898 -0.000000 0.000000 
1 1 1    5    0   47 o   88.164   4.5674   92.460   9.4196   92.460   9.4196   92.460   9.4196   88.164   4.5674   88.164   4.5674 -0.000000 0.000000 
1 1 1    5    0   48 o  175.274   3.1411  362.531   12.949  362.531   12.949  362.531   12.949  175.274   3.1411  175.274   3.1411 -0.000000 0.000000 
1 1 1    5    0   49 o  100.087   3.8100  118.825   8.9457  118.825   8.9457  118.825   8.9457  100.087   3.8100  100.087   3.8100 0.000000 0.000000 
1 1 1    5    0   50 o   19.283   10.571   6.4287   6.8861   6.4287   6.8861   6.4287   6.8861   19.283   10.571   19.283   10.571 -0.000000 0.000000 
1 1 1    5    0   51 o   38.752   9.1511   20.912   7.2487   20.912   7.2487   20.912   7.2487   38.752   9.1511   38.752   9.1511 0.000000 0.000000 
1 1 1    5    0   52 o  106.233   3.9644  134.785   9.8811  134.785   9.8811  134.785   9.8811  106.233   3.9644  106.233   3.9644 0.000000 0.000000 
1 1 1    5    0   53 o   79.993   4.2717   77.204   7.9902   77.204   7.9902   77.204   7.9902   79.993   4.2717   79.993   4.2717 -0.000000 0.000000 
1 1 1    5    0   54 o   78.263   4.5223   74.553   8.2666   74.553   8.2666   74.553   8.2666   78.263   4.5223   78.263   4.5223 0.000000 0.000000 
1 1 1    5    0   55 o  123.350   3.9921  183.965   11.563  183.965   11.563  183.965   11.563  123.350   3.9921  123.350   3.9921 0.000000 0.000000 
1 1 1    5    0   56 f   14.154   8.9503   2.5267   6.3887   2.5267   6.3887   2.5267   6.3887   14.154   8.9503   14.154   8.9503 -0.000000 0.000000 
1 1 1    5    0   57 o   16.350   9.7967   5.5102   6.7409   5.5102   6.7409   5.5102   6.7409   16.350   9.7967   16.350   9.7967 -0.000000 0.000000 
1 1 1    5    1    0 o  262.187   4.1275  809.613   25.457  809.613   25.457  809.613   25.457  262.187   4.1275  262.187   4.1275 0.000000 0.000000 
1 1 1    5    1    1 o  1011.40   8.9585 12042.71  213.259 14078.47  374.937 11069.14  259.287  1093.22   14.571  969.551   11.362 123.6728 18.47776 
1 1 1    5    1    2 o  1396.97   14.127 22988.00  464.513 22703.10  788.538 23139.41  574.839  1387.03   24.154  1401.22   17.430 -14.18726 29.78614 
1 1 1    5    1    3 o  835.799   8.6172  8223.89  169.518  9282.19  348.224  7895.20  194.065  887.509   16.670  818.872   10.069 68.63739 19.47507 
1 1 1    5    1    4 o  1502.61   15.177 26602.59  536.744 26033.27  634.373 28037.14  1006.99  1486.07   18.137  1540.46   27.773 -54.38708 33.17075 
1 1 1    5    1    5 f  846.915   8.7145  8444.56  173.711  8503.59  215.062  8333.75  294.646  849.777   10.753  841.003   14.885 8.773682 18.36268 
1 1 1    5    1    6 o   60.393   2.4140   42.924   3.4313   52.652   4.9825   34.148   4.7324   66.886   3.1649   53.733   3.7657 13.15343 4.919089 
1 1 1    5    1    7 o  971.909   8.6051 11121.93  196.847 11570.38  295.271 10763.17  264.098  991.027   12.659  955.903   11.738 35.12378 17.26354 
1 1 1    5    1    8 o  546.177   5.8692  3511.48   75.450  3841.26  103.709  3140.69  109.970  571.196   7.7141  516.447   9.0469 54.74957 11.88925 
1 1 1    5    1    9 o  482.963   5.2672  2745.64   59.875  2771.49  105.403  2733.32   72.752  485.116   9.2313  481.852   6.4149 3.264069 11.24132 
1 1 1    5    1   10 o  360.762   4.2243  1531.90   35.869  2009.03   84.579  1427.27   39.608  413.025   8.7004  348.214   4.8327 64.81128 9.952502 
1 1 1    5    1   11 o  101.486   5.0517  121.241   12.067  121.241   12.067   0.0000   0.0000  101.486   5.0517  ?   ?  0.000000 5.051658 
1 1 1    5    1   12 f  428.032   4.7825  2156.72   48.181  2345.30   93.310  2088.15   56.262  446.198   8.8850  421.149   5.6759 25.04901 10.54317 
1 1 1    5    1   13 o  446.465   4.2894  2346.40   45.074  2631.28  104.753  2281.67   49.933  472.560   9.4181  440.248   4.8189 32.31155 10.57933 
1 1 1    5    1   14 o  838.767   8.6577  8288.69  170.920   0.0000   0.0000  8288.69  170.920  ?   ?   838.767   8.6577 0.000000 8.657744 
1 1 1    5    1   15 o  804.526   8.3313  7625.28  157.761   0.0000   0.0000  7625.28  157.761  ?   ?   804.526   8.3313 0.000000 8.331291 
1 1 1    5    1   16 o  303.131   3.7265  1081.60   26.587   0.0000   0.0000  1081.60   26.587  ?   ?   303.131   3.7265 0.000000 3.726492 
1 1 1    5    1   17 o  497.583   6.6543  2915.61   77.932   0.0000   0.0000  2915.61   77.932  ?   ?   497.583   6.6543 0.000000 6.654327 
1 1 1    5    1   18 o  345.997   4.0814  1409.18   33.237   0.0000   0.0000  1409.18   33.237  ?   ?   345.997   4.0814 0.000000 4.081377 
1 1 1    5    1   19 o  933.354   7.4325 10260.16  163.278 10277.14  258.152 10248.83  210.798  933.570   11.748  932.590   9.6035 0.9800415 15.17413 
1 1 1    5    1   20 o  196.232   2.6093  453.209   12.052  400.181   15.603  531.636   18.975  184.387   3.5952  212.522   3.7934 -28.13548 5.226405 
1 1 1    5    1   21 o  106.618   2.3861  133.786   5.9877  120.086   8.5208  147.151   8.4159  101.006   3.5841  111.813   3.1979 -10.80683 4.803392 
1 1 1    5    1   22 o  318.206   2.9942  1191.76   22.425  1257.10   37.576  1155.61   27.949  326.778   4.8855  313.331   3.7897 13.44720 6.183071 
1 1 1    5    1   23 o  224.080   5.7665  591.195   30.413   0.0000   0.0000  591.195   30.413  ?   ?   224.080   5.7665 0.000000 5.766508 
1 1 1    5    1   24 o  418.269   4.1019  2059.38   40.382  2129.97   59.324  1998.43   55.125  425.319   5.9261  411.986   5.6849 13.33389 8.211944 
1 1 1    5    1   25 o   62.776   3.5759   46.538   5.2617   39.904   6.1813   63.989   10.026   58.042   4.5615   73.487   5.8447 -15.44502 7.414034 
1 1 1    5    1   26 o  194.091   3.0553  443.394   13.958  446.216   17.046  437.650   24.316  194.701   3.7196  192.800   5.3583 1.900711 6.522832 
1 1 1    5    1   27 o  253.789   4.1754  758.208   24.941  758.208   24.941   0.0000   0.0000  253.789   4.1754  ?   ?  0.000000 4.175377 
1 1 1    5    1   28 o  314.837   3.3828  1166.74   25.067  1227.88   37.110  1115.44   33.996  322.945   4.8822  307.809   4.6924 15.13611 6.771588 
1 1 1    5    1   29 o  534.039   4.0848  3357.35   51.344  3223.01   68.225  3532.80   77.970  523.179   5.5405  547.716   6.0482 -24.53711 8.202290 
1 1 1    5    1   30 o  602.862   4.1976  4278.59   59.561  4423.25   95.142  4185.35   76.380  612.816   6.5962  596.188   5.4432 16.62769 8.552063 
1 1 1    5    1   31 o  202.051   2.0481  480.480   9.7398  422.470   13.280  547.999   14.328  189.452   2.9783  215.773   2.8212 -26.32019 4.102322 
1 1 1    5    1   32 o   58.453   2.6816   40.216   3.6893   42.886   5.1467   37.394   5.2914   60.248   3.6466   56.216   4.0258 4.032387 5.431818 
1 1 1    5    1   33 o  163.915   2.6396  316.243   10.184  253.198   12.215  459.909   18.440  146.660   3.5388  197.653   3.9638 -50.99249 5.313612 
1 1 1    5    1   34 o  368.501   3.3572  1598.47   29.118  1705.34   49.206  1540.89   36.121  380.539   5.4938  361.775   4.2420 18.76434 6.940919 
1 1 1    5    1   35 f  219.926   2.9228  569.315   15.129  501.397   27.332  599.318   18.166  206.336   5.6280  225.638   3.4206 -19.30193 6.585980 
1 1 1    5    1   36 o  147.867   2.0956  257.338   7.2935  249.529   10.806  263.872   9.8847  145.597   3.1533  149.727   2.8049 -4.129379 4.220257 
1 1 1    5    1   37 o  332.852   3.1858  1304.13   24.959  1384.67   59.515  1286.95   27.493  342.797   7.3764  330.642   3.5328 12.15494 8.178706 
1 1 1    5    1   38 o  287.311   2.4677  971.596   16.688  1014.79   26.331  942.603   21.573  293.597   3.8105  282.976   3.2390 10.62115 5.001078 
1 1 1    5    1   39 o  282.818   2.3141  941.438   15.404  919.362   21.274  965.769   22.334  279.463   3.2342  286.427   3.3129 -6.964355 4.629818 
1 1 1    5    1   40 o  214.868   3.1149  543.482   15.753  556.008   34.481  540.178   17.709  217.213   6.7445  214.205   3.5125 3.007782 7.604323 
1 1 1    5    1   41 o  441.373   3.9217  2293.75   40.741  2216.55   61.834  2352.98   54.159  433.731   6.0571  446.954   5.1482 -13.22330 7.949375 
1 1 1    5    1   42 o  223.036   2.8559  585.583   14.992  586.130   19.242  584.739   23.917  223.120   3.6640  222.828   4.5602 0.2928162 5.849856 
1 1 1    5    1   43 o  539.615   3.8677  3428.51   49.123  3407.44   64.341  3457.96   76.062  537.855   5.0825  541.737   5.9653 -3.882507 7.836881 
1 1 1    5    1   44 o  400.636   2.8909  1889.46   27.260  1935.21   39.733  1848.77   37.470  405.396   4.1642  396.247   4.0176 9.149048 5.786318 
1 1 1    5    1   45 o  340.383   2.6089  1363.82   20.902  1389.45   30.182  1340.20   28.974  343.524   3.7328  337.384   3.6487 6.139343 5.219860 
1 1 1    5    1   46 o  251.607   2.6006  745.208   15.401  776.721   22.318  716.560   21.279  256.838   3.6919  246.691   3.6648 10.14621 5.202008 
1 1 1    5    1   47 o  302.147   2.8042  1074.76   19.942  1088.56   28.357  1061.26   28.051  304.024   3.9628  300.187   3.9702 3.837769 5.609492 
1 1 1    5    1   48 o   70.307   3.7683   58.388   6.2132   56.978   7.7158   60.989   10.479   69.373   4.7542   71.633   6.2784 -2.260254 7.875335 
1 1 1    5    1   49 o  141.497   2.2813  235.712   7.5975  258.549   11.013  214.978   10.494  148.166   3.1581  135.102   3.3003 13.06493 4.567851 
1 1 1    5    1   50 o   87.515   2.9505   90.208   6.0775   82.501   8.7162   97.500   8.4785   83.530   4.4495   90.952   3.9606 -7.422546 5.956852 
1 1 1    5    1   51 o  101.092   3.2420  120.427   7.7138   78.920   15.184  134.866   8.9556   81.171   8.0541  106.966   3.5571 -25.79579 8.804605 
1 1 1    5    1   52 o   85.319   2.8684   85.779   5.7601   85.589   8.0652   85.977   8.2292   85.170   4.0233   85.359   4.0960 -0.1890869 5.741457 
1 1 1    5    1   53 o   86.102   2.7796   87.379   5.6330   94.695   8.0327   80.300   7.9015   89.574   3.8101   82.468   4.0707 7.105316 5.575631 
1 1 1    5    1   54 o   65.593   3.5270   50.927   5.4252   44.118   7.5766   58.091   7.7719   60.793   5.3496   69.913   4.7512 -9.120255 7.154871 
1 1 1    5    1   55 o   35.545   5.9076   15.400   4.7688   17.188   6.7878   13.657   6.7013   37.206   7.9898   33.120   8.5412 4.085991 11.69566 
1 1 1    5    1   56 o   39.910   5.2147   19.217   4.7813   19.772   6.7962   18.674   6.7280   40.019   7.4905   38.836   7.6326 1.183006 10.69407 
1 1 1    5    1   57 o  116.594   2.8774  160.454   7.8963  144.577   12.603  170.713   10.131  110.375   4.8514  120.166   3.5821 -9.790642 6.030539 
1 1 1    5    2    0 o   66.830   3.3633   52.960   5.2598   52.960   5.2598   52.960   5.2598   66.830   3.3633   66.830   3.3633 -0.000000 0.000000 
1 1 1    5    2    1 o  1401.36   14.171 23135.99  467.398 23138.36  809.373 23134.80  572.508  1399.91   24.564  1400.94   17.363 -1.033691 30.08087 
1 1 1    5    2    2 o  668.906   7.0046  5267.00  110.279  4907.47  170.866  5523.70  144.376  645.534   11.246  684.953   8.9555 -39.41943 14.37595 
1 1 1    5    2    3 o  1090.78   11.104 14011.99  285.086 13982.36  348.082 14072.36  496.870  1089.43   13.575  1092.32   19.326 -2.897705 23.61727 
1 1 1    5    2    4 o  1294.63   13.118 19745.21  399.710 19418.53  476.628 20519.54  733.799  1283.58   15.776  1318.23   23.650 -34.65161 28.42955 
1 1 1    5    2    5 o  543.151   5.8192  3472.58   74.392  3547.08  132.990  3438.66   89.747  548.817   10.295  540.463   7.0552 8.353821 12.48083 
1 1 1    5    2    7 o  1160.98   10.216 15874.96  279.153 16053.65  401.596 15707.90  388.303  1167.00   14.621  1154.41   14.291 12.59302 20.44512 
1 1 1    5    2    9 o  410.804   8.0536  1987.29   77.870  1987.29   77.870   0.0000   0.0000  410.804   8.0536  ?   ?  0.000000 8.053568 
1 1 1    5    2   10 o  676.401   6.1392  5386.51   97.738  5931.54  223.915  5258.22  108.634  709.234   13.414  668.260   6.9067 40.97418 15.08739 
1 1 1    5    2   11 o  696.751   6.3091  5715.93  103.465  6313.31  238.182  5576.99  114.869  731.565   13.833  688.186   7.0917 43.37921 15.54470 
1 1 1    5    2   12 o  557.379   5.1886  3657.46   68.069  3104.90  104.343  4066.82   89.811  513.383   8.6353  587.682   6.4930 -74.29907 10.80403 
1 1 1    5    2   13 o  531.856   7.0480  3331.41   88.229  3163.42  115.630  3565.51  136.499  518.116   9.4819  549.972   10.545 -31.85547 14.18103 
1 1 1    5    2   14 o  386.366   7.7181  1758.40   70.187  1758.40   70.187   0.0000   0.0000  386.366   7.7181  ?   ?  0.000000 7.718060 
1 1 1    5    2   15 o  537.449   7.1126  3401.96   89.972  3460.03  130.295  3349.04  124.391  541.792   10.218  533.057   9.9145 8.735474 14.23710 
1 1 1    5    2   16 o  930.330   8.2745 10196.23  181.186 10230.15  257.552 10163.00  254.939  931.387   11.749  928.339   11.668 3.048828 16.55793 
1 1 1    5    2   17 o  492.407   4.6693  2854.33   54.115  2812.90   75.036  2899.24   78.118  488.744   6.5229  496.180   6.6891 -7.436188 9.343044 
1 1 1    5    2   18 o  622.755   5.7170  4566.26   83.797  4535.98  117.385  4597.72  119.662  620.541   8.0370  624.742   8.1378 -4.201660 11.43755 
1 1 1    5    2   19 o  893.448   7.9705  9402.84  167.611  9716.26  248.892  9142.75  226.730  907.737   11.649  880.643   10.939 27.09387 15.98008 
1 1 1    5    2   20 o  657.210   6.9396  5086.61  107.345  5425.18  203.691  4956.42  126.309  678.165   12.761  648.650   8.2733 29.51563 15.20834 
1 1 1    5    2   21 o  911.618   8.1274  9789.52  174.386  9817.84  247.793  9761.73  245.462  912.489   11.538  909.889   11.462 2.599548 16.26307 
1 1 1    5    2   22 o  529.964   4.4410  3306.25   55.396  3424.51   75.143  3165.47   81.986  539.299   5.9198  518.462   6.7186 20.83685 8.954556 
1 1 1    5    2   24 o  422.255   3.6846  2098.73   36.620  2011.90   54.708  2169.22   49.291  413.371   5.6229  429.254   4.8788 -15.88306 7.444451 
1 1 1    5    2   25 o  290.948   2.8548  996.330   19.549  991.139   25.311  1004.01   30.778  290.176   3.7059  292.039   4.4777 -1.862793 5.812356 
1 1 1    5    2   26 o  555.226   4.6264  3629.19   60.459  3630.70   78.220  3626.94   95.289  555.276   5.9850  554.909   7.2958 0.3674927 9.436577 
1 1 1    5    2   27 f  474.245   5.2367  2648.06   58.453   0.0000   0.0000  2648.06   58.453  ?   ?   474.245   5.2367 0.000000 5.236662 
1 1 1    5    2   28 o  409.541   3.6119  1974.31   34.816  1891.62   51.994  2041.53   46.877  400.810   5.5115  416.417   4.7829 -15.60709 7.297400 
1 1 1    5    2   29 o  311.223   3.3426  1140.12   24.485  1288.85   39.355  1046.20   31.274  330.854   5.0538  298.103   4.4573 32.75104 6.738626 
1 1 1    5    2   30 o  507.577   4.7945  3033.34   57.278  3073.47   82.490  2995.98   79.594  510.800   6.8613  504.331   6.7053 6.469208 9.593688 
1 1 1    5    2   31 o  401.805   3.9958  1900.61   37.789  1919.74   76.141  1894.36   43.528  403.616   8.0151  401.121   4.6105 2.495026 9.246479 
1 1 1    5    2   32 o  305.936   3.3317  1101.75   23.990  1139.05   49.311  1090.19   27.459  310.953   6.7375  304.314   3.8337 6.639099 7.751894 
1 1 1    5    2   33 o  173.965   2.7467  356.216   11.247  364.178   15.777  347.992   16.036  175.884   3.8112  171.929   3.9628 3.955429 5.498069 
1 1 1    5    2   34 o  179.798   2.7860  380.508   11.790  354.815   15.672  414.014   17.896  173.608   3.8353  187.528   4.0547 -13.92061 5.581204 
1 1 1    5    2   35 o   92.589   2.6548  100.904   5.7856   90.146   6.8492  127.701   10.810   87.510   3.3253  104.145   4.4099 -16.63494 5.523112 
1 1 1    5    2   36 o  521.674   4.0198  3203.91   49.357  3273.51   71.642  3141.02   68.096  527.204   5.7736  516.437   5.6022 10.76691 8.044753 
1 1 1    5    2   37 o  217.539   2.3610  556.995   12.089  564.785   16.954  548.937   17.242  219.042   3.2885  215.945   3.3923 3.096802 4.724645 
1 1 1    5    2   38 o  366.483   3.0822  1581.00   26.586  1597.45   37.787  1564.87   37.413  368.340   4.3587  364.565   4.3602 3.775085 6.165145 
1 1 1    5    2   39 o  187.082   2.9771  411.991   13.109  377.366   17.304  458.629   20.083  179.028   4.1065  197.359   4.3233 -18.33186 5.962779 
1 1 1    5    2   40 f  264.176   2.8627  821.512   17.800  793.087   27.171  842.880   23.559  259.518   4.4483  267.565   3.7409 -8.047211 5.812204 
1 1 1    5    2   41 o  299.159   3.0446  1053.55   21.438  1055.25   33.783  1052.41   27.738  299.330   4.7952  298.965   3.9420 0.3646240 6.207529 
1 1 1    5    2   42 o  373.521   3.1492  1642.47   27.686  1649.39   39.103  1635.51   39.205  374.243   4.4392  372.664   4.4697 1.579437 6.299582 
1 1 1    5    2   43 o  202.861   2.6483  484.417   12.645  507.105   19.710  468.547   16.484  207.524   4.0352  199.492   3.5107 8.032013 5.348601 
1 1 1    5    2   44 o  240.358   2.5422  680.031   14.382  645.480   22.867  702.645   18.499  234.129   4.1495  244.305   3.2172 -10.17628 5.250608 
1 1 1    5    2   45 o  142.566   2.8840  239.264   9.6773  287.324   14.271  198.350   13.167  156.210   3.8815  129.781   4.3106 26.42894 5.800619 
1 1 1    5    2   46 o  254.085   2.8888  760.021   17.276  759.623   21.639  760.721   28.691  253.994   3.6196  254.126   4.7967 -0.1316681 6.009161 
1 1 1    5    2   47 o   96.084   3.4681  108.713   7.8431  127.945   9.3008   61.371   14.593  104.231   3.7912   71.534   8.8563 32.69640 9.633644 
1 1 1    5    2   48 o  242.988   2.4095  695.097   13.780  673.445   19.988  714.711   19.024  239.122   3.5514  246.354   3.2810 -7.231750 4.834995 
1 1 1    5    2   49 o  168.282   2.3274  333.414   9.2186  320.539   13.294  345.341   12.795  164.959   3.4239  171.233   3.1747 -6.274399 4.669218 
1 1 1    5    2   50 o  149.821   2.2380  264.294   7.8917  264.484   10.997  264.092   11.332  149.838   3.1182  149.722   3.2156 0.1159515 4.479194 
1 1 1    5    2   51 o   28.588   7.0600   10.065   4.7222   16.596   6.4961   2.7461   6.8766   36.723   7.7587   21.902   8.7758 14.82108 11.71379 
1 1 1    5    2   52 o   89.244   2.8716   93.861   6.0317  101.084   8.0804   84.772   9.0644   92.571   3.7086   84.600   4.5692 7.970932 5.884856 
1 1 1    5    2   53 o   61.453   3.9700   44.773   5.7115   42.656   8.2686   46.706   7.8988   59.691   5.9652   62.576   5.4164 -2.884365 8.057370 
1 1 1    5    2   54 o   77.587   3.3803   71.042   6.1728   86.971   9.1697   57.842   8.3475   85.626   4.5664   69.697   5.1245 15.92906 6.863883 
1 1 1    5    2   55 o   76.025   3.2106   68.220   5.7451   61.154   7.8010   76.595   8.4925   71.718   4.6464   80.317   4.5107 -8.599464 6.475759 
1 1 1    5    2   56 f   49.454   4.4228   29.193   5.0937   25.910   6.8846   33.164   7.5715   46.165   6.5173   52.391   6.2644 -6.225426 9.039841 
1 1 1    5    3    1 o  213.915   3.7234  538.569   18.747  538.569   18.747   0.0000   0.0000  213.915   3.7234  ?   ?  0.000000 3.723427 
1 1 1    5    3    2 o  1016.73   12.716 12179.69  304.304 12179.69  304.304   0.0000   0.0000  1016.73   12.716  ?   ?  0.000000 12.71611 
1 1 1    5    3    3 o  707.089   9.0359  5887.48  150.380  5887.48  150.380   0.0000   0.0000  707.089   9.0359  ?   ?  0.000000 9.035853 
1 1 1    5    3    4 o  369.150   3.6988  1603.87   32.137  1824.53   52.742  1473.56   40.530  393.697   5.6918  353.823   4.8669 39.87402 7.488832 
1 1 1    5    3    5 o  141.370   3.2741  235.219   10.894   0.0000   0.0000  235.219   10.894  ?   ?   141.370   3.2741 0.000000 3.274060 
1 1 1    5    3    6 o  677.145   7.0906  5398.56  113.009  5535.77  203.245  5337.15  135.964  685.359   12.600  673.211   8.5808 12.14783 15.24400 
1 1 1    5    3    7 o  244.082   3.2745  701.190   18.812  635.133   29.874  744.593   24.215  232.278   5.4644  251.515   4.0905 -19.23709 6.825823 
1 1 1    5    3    8 o  363.635   5.1888  1556.60   44.409   0.0000   0.0000  1556.60   44.409  ?   ?   363.635   5.1888 0.000000 5.188759 
1 1 1    5    3   10 o   69.836   3.8050   57.577   6.2306   0.0000   0.0000   57.577   6.2306  ?   ?    69.836   3.8050 0.000000 3.804957 
1 1 1    5    3   11 o  750.944   6.7687  6640.92  119.635  6350.73  157.887  7032.17  183.328  734.148   9.1373  772.427   10.084 -38.27930 13.60782 
1 1 1    5    3   12 o  412.613   4.0413  2004.08   39.247  2085.61   58.373  1936.82   53.019  420.861   5.8929  405.584   5.5540 15.27771 8.097747 
1 1 1    5    3   13 o  999.612   8.8601 11774.20  208.456 12105.19  307.139 11491.52  283.840  1012.85   12.884  986.975   12.219 25.87396 17.75632 
1 1 1    5    3   14 o  1153.79   10.180 15692.46  276.445 15771.32  394.243 15616.17  387.742  1155.71   14.493  1150.06   14.324 5.654297 20.37760 
1 1 1    5    3   15 o  423.022   8.2867  2108.19   82.507  2108.19   82.507   0.0000   0.0000  423.022   8.2867  ?   ?  0.000000 8.286689 
1 1 1    5    3   16 o  431.711   8.4320  2195.73   85.678  2195.73   85.678   0.0000   0.0000  431.711   8.4320  ?   ?  0.000000 8.431996 
1 1 1    5    3   17 o  347.141   3.5984  1418.45   29.401  1319.57   37.983  1566.24   46.437  334.796   4.8202  364.732   5.4093 -29.93558 7.245356 
1 1 1    5    3   18 o  847.723   7.5875  8464.56  151.391  8519.36  216.320  8411.96  211.944  850.079   10.812  844.725   10.660 5.354126 15.18315 
1 1 1    5    3   19 o  243.937   2.9549  700.374   16.966  634.329   21.889  799.748   26.850  232.138   4.0062  260.649   4.3766 -28.51051 5.933335 
1 1 1    5    3   20 o  196.719   2.7553  455.468   12.757  567.111   20.960  389.771   16.079  219.493   4.0572  181.970   3.7541 37.52330 5.527555 
1 1 1    5    3   21 o  379.944   3.8354  1699.23   34.299  1667.99   47.441  1733.44   49.646  376.395   5.3551  383.704   5.4972 -7.308533 7.674387 
1 1 1    5    3   22 o  345.724   4.1491  1406.99   33.762  1428.84   59.453  1396.59   41.018  348.303   7.2522  344.422   5.0598 3.880676 8.842822 
1 1 1    5    3   23 o  284.761   3.6872  954.490   24.713  908.526   40.646  981.447   31.127  277.766   6.2172  288.738   4.5802 -10.97214 7.722171 
1 1 1    5    3   24 o  358.909   5.2365  1516.62   44.236  1516.62   44.236   0.0000   0.0000  358.909   5.2365  ?   ?  0.000000 5.236528 
1 1 1    5    3   25 o  325.239   3.4109  1245.10   26.110  1246.51   30.409  1241.17   50.940  325.410   3.9703  324.635   6.6668 0.7753296 7.759460 
1 1 1    5    3   26 o  371.006   3.3692  1620.19   29.421  1532.09   35.440  1815.52   52.772  360.760   4.1738  392.661   5.7101 -31.90189 7.072855 
1 1 1    5    3   27 o  335.020   4.0697  1321.27   32.091  1239.92   52.660  1369.33   40.474  324.450   6.8959  341.031   5.0424 -16.58115 8.542735 
1 1 1    5    3   28 o  102.179   2.7620  122.886   6.6424  106.113   15.219  126.832   7.3826   94.664   6.8777  103.805   3.0217 -9.141060 7.512186 
1 1 1    5    3   29 o  402.030   3.2650  1902.52   30.895  1917.96   44.266  1887.85   43.140  403.614   4.6597  400.435   4.5772 3.178528 6.531762 
1 1 1    5    3   30 o  652.669   4.8789  5015.61   74.948  5101.28  108.653  4937.84  103.519  658.041   7.0152  647.434   6.7932 10.60626 9.765330 
1 1 1    5    3   31 o  216.921   2.8714  553.860   14.660  653.554   34.693  532.188   16.175  235.555   6.2576  212.630   3.2321 22.92516 7.043002 
1 1 1    5    3   32 o  162.424   2.2103  310.503   8.4498  292.184   11.683  330.599   12.236  157.551   3.1505  167.588   3.1021 -10.03767 4.421360 
1 1 1    5    3   33 f  517.037   3.9991  3147.21   48.667  3327.09   74.051  3010.44   64.570  531.487   5.9196  505.597   5.4260 25.89008 8.030129 
1 1 1    5    3   34 o  237.880   2.4548  666.031   13.744  636.783   18.813  699.511   20.128  232.582   3.4367  243.767   3.5082 -11.18501 4.911021 
1 1 1    5    3   35 o  771.566   6.2385  7012.50  113.293  7244.69  153.220  6732.43  168.276  783.950   8.3039  755.537   9.4628 28.41284 12.58965 
1 1 1    5    3   36 o  122.015   2.7806  175.236   7.9854  179.686   10.244  168.343   12.750  123.547   3.5227  119.572   4.5303 3.975189 5.738674 
1 1 1    5    3   37 o  235.159   3.5195  650.996   19.480   0.0000   0.0000  650.996   19.480  ?   ?   235.159   3.5195 0.000000 3.519549 
1 1 1    5    3   38 o  241.900   2.7453  688.779   15.631  696.008   24.676  683.933   20.200  243.129   4.3120  241.031   3.5608 2.098480 5.592203 
1 1 1    5    3   39 o  391.832   3.5627  1807.53   32.857  1842.74   52.922  1785.44   41.913  395.512   5.6850  389.382   4.5732 6.129974 7.296163 
1 1 1    5    3   40 o  176.031   3.0332  364.779   12.567  353.232   24.088  369.097   14.731  173.147   5.9107  177.060   3.5348 -3.912781 6.887036 
1 1 1    5    3   41 o  262.536   2.8942  811.377   17.884  825.603   28.418  802.048   23.013  264.768   4.5601  260.996   3.7462 3.772888 5.901583 
1 1 1    5    3   42 o  226.821   3.1231  605.669   16.673  585.641   22.550  629.821   24.763  223.004   4.2963  231.253   4.5496 -8.249222 6.257560 
1 1 1    5    3   43 o  210.266   3.1057  520.481   15.370  507.525   20.938  535.623   22.635  207.600   4.2850  213.262   4.5094 -5.661850 6.220649 
1 1 1    5    3   44 f  119.097   2.9214  166.975   8.1891  154.342   9.6866  198.623   15.332  114.494   3.5945  129.855   5.0164 -15.36124 6.171276 
1 1 1    5    3   45 o  311.204   3.4991  1140.29   25.630  1157.57   29.575  1088.17   51.361  313.530   4.0078  303.775   7.1834 9.754700 8.225824 
1 1 1    5    3   46 o  218.273   2.6920  560.867   13.830  550.387   17.390  578.904   22.813  216.202   3.4173  221.695   4.3720 -5.492996 5.549126 
1 1 1    5    3   47 o  356.321   3.3544  1495.12   28.132  1479.00   43.300  1506.89   37.007  354.239   5.1934  357.640   4.3963 -3.401337 6.804308 
1 1 1    5    3   48 o  135.261   2.8419  215.433   9.0475  218.180   12.468  212.378   13.149  136.087   3.8926  134.255   4.1612 1.832108 5.698072 
1 1 1    5    3   49 o   35.457   7.7465   15.452   6.2840   19.870   7.0476  -1.6847   13.880   40.318   7.7078   27.233   11.783 13.08437 14.08018 
1 1 1    5    3   50 o   47.006   6.1321   26.554   6.6227   26.964   7.9425   25.620   11.998   47.159   7.3991   45.438   11.272 1.720444 13.48389 
1 1 1    5    3   51 o   85.563   5.6020   86.930   11.219  108.379   20.671   77.972   13.358   94.895   9.3776   80.787   7.0972 14.10740 11.76054 
1 1 1    5    3   52 o  158.755   2.5512  296.966   9.5328  307.350   12.701  283.572   14.426  161.436   3.3427  155.000   3.9542 6.435944 5.177796 
1 1 1    5    3   53 o   68.985   3.2850   56.145   5.3339   60.786   7.2573   50.692   7.8659   71.586   4.3276   65.231   5.1655 6.354645 6.738701 
1 1 1    5    3   54 o  109.240   3.0671  140.792   7.8860  147.053   9.5267  127.164   14.056  111.587   3.6273  103.325   5.8031 8.261612 6.843448 
1 1 1    5    3   55 o   33.998   6.3914   14.210   4.9267   11.335   6.8007   17.386   7.1471   30.382   8.9230   37.328   8.3445 -6.945976 12.21684 
1 1 1    5    3   56 o   47.211   4.7646   26.703   5.2220   26.222   7.3796   27.184   7.3904   46.316   6.9867   47.206   6.8518 -0.8897095 9.785761 
1 1 1    5    4    0 o  1012.90   12.686 12088.50  302.335 12088.50  302.335 12088.50  302.335  1012.90   12.686  1012.90   12.686 0.000000 0.000000 
1 1 1    5    4    1 o  633.625   8.1811  4727.98  122.009   0.0000   0.0000  4727.98  122.009  ?   ?   633.625   8.1811 0.000000 8.181144 
1 1 1    5    4    2 o  347.906   4.9967  1424.80   40.916   0.0000   0.0000  1424.80   40.916  ?   ?   347.906   4.9967 0.000000 4.996725 
1 1 1    5    4    3 o  356.647   4.1582  1497.19   34.906   0.0000   0.0000  1497.19   34.906  ?   ?   356.647   4.1582 0.000000 4.158244 
1 1 1    5    4    4 f  235.704   2.7942  653.868   15.501  747.528   35.067  631.120   17.282  251.982   5.9126  231.565   3.1708 20.41682 6.709175 
1 1 1    5    4    5 o  672.006   7.0519  5317.70  111.539  5506.18  203.120  5236.33  133.462  683.359   12.629  666.754   8.5044 16.60529 15.22526 
1 1 1    5    4    6 o  522.636   5.6631  3215.85   69.663  2881.80  101.957  3508.36   95.406  494.604   8.7581  545.807   7.4266 -51.20193 11.48299 
1 1 1    5    4    7 o  655.852   5.9755  5064.56   92.242  4895.94  123.945  5273.89  138.100  644.704   8.1681  669.078   8.7694 -24.37439 11.98419 
1 1 1    5    4    8 o  127.643   2.4162  191.754   7.2590  141.522   9.0210  284.025   12.226  109.651   3.4954  155.340   3.3440 -45.68885 4.837337 
1 1 1    5    4    9 o  291.571   3.1741  1000.64   21.783  928.757   28.341  1104.39   34.050  280.885   4.2869  306.285   4.7233 -25.39954 6.378624 
1 1 1    5    4   10 o  442.394   4.2901  2303.92   44.671  2675.85   75.703  2105.23   55.331  476.659   6.7477  422.843   5.5596 53.81583 8.743053 
1 1 1    5    4   11 f  137.536   2.8151  222.643   9.1129  217.884   11.041  232.813   16.140  136.054   3.4479  140.623   4.8764 -4.569504 5.972233 
1 1 1    5    4   12 o  220.585   2.8187  572.702   14.634  481.914   17.695  769.189   26.032  202.337   3.7156  255.617   4.3268 -53.27945 5.703238 
1 1 1    5    4   13 o  694.716   6.3042  5683.54  103.083  5657.23  144.808  5710.58  146.774  692.880   8.8795  696.131   8.9580 -3.251038 12.61315 
1 1 1    5    4   14 o  331.309   3.4717  1292.02   27.072  1359.82   40.499  1237.25   36.400  339.853   5.0630  324.182   4.7705 15.67056 6.956394 
1 1 1    5    4   15 o  211.240   2.7520  525.195   13.683  498.912   18.553  556.537   20.260  205.874   3.8288  217.437   3.9588 -11.56265 5.507389 
1 1 1    5    4   16 o  304.314   3.8174  1090.09   27.342  995.405   42.915  1154.79   35.474  290.739   6.2714  313.193   4.8123 -22.45358 7.904976 
1 1 1    5    4   17 o  212.881   2.7795  533.387   13.927  533.830   19.708  532.946   19.682  212.956   3.9320  212.779   3.9301 0.1763916 5.559307 
1 1 1    5    4   18 o  631.931   5.8032  4702.06   86.315  4563.17  116.678  4869.94  128.280  622.381   7.9650  642.917   8.4773 -20.53674 11.63212 
1 1 1    5    4   19 o  759.557   6.8542  6794.59  122.536  6683.19  169.008  6918.05  177.921  753.039   9.5355  766.117   9.8670 -13.07770 13.72163 
1 1 1    5    4   20 o  761.385   6.8718  6827.37  123.147  7044.63  182.311  6645.06  167.005  773.075   10.019  750.896   9.4494 22.17792 13.77248 
1 1 1    5    4   21 o  227.717   4.0624  610.415   21.773   0.0000   0.0000  610.415   21.773  ?   ?   227.717   4.0624 0.000000 4.062389 
1 1 1    5    4   22 o  473.889   9.0959  2646.46  101.454  2646.46  101.454   0.0000   0.0000  473.889   9.0959  ?   ?  0.000000 9.095913 
1 1 1    5    4   23 o  238.458   5.9597  669.582   33.449  669.582   33.449   0.0000   0.0000  238.458   5.9597  ?   ?  0.000000 5.959691 
1 1 1    5    4   24 o  476.768   5.2987  2676.37   59.460  2649.14  101.555  2690.57   73.346  474.108   9.1008  477.970   6.5197 -3.862183 11.19514 
1 1 1    5    4   25 o  354.888   5.2130  1482.92   43.544  1493.57   62.218  1472.68   60.961  356.070   7.4239  353.575   7.3253 2.494568 10.42953 
1 1 1    5    4   26 o  718.134   5.3189  6072.46   89.903  5907.81  121.844  6269.24  133.198  708.159   7.3101  729.452   7.7581 -21.29291 10.65954 
1 1 1    5    4   27 o  165.406   2.1270  322.002   8.2807  343.555   12.180  303.477   11.292  170.844   3.0290  160.570   2.9878 10.27365 4.254600 
1 1 1    5    4   28 o  256.136   3.5653  772.283   21.494  782.138   38.174  767.708   26.008  257.692   6.2939  255.360   4.3273 2.331680 7.637961 
1 1 1    5    4   29 o  308.679   2.7321  1121.51   19.849  1062.61   26.464  1197.25   30.011  300.442   3.7424  318.902   3.9983 -18.45978 5.476528 
1 1 1    5    4   30 o  106.569   2.5416  133.674   6.3752  148.255   8.3014  112.711   9.9535  112.227   3.1428   97.843   4.3221 14.38345 5.343960 
1 1 1    5    4   31 o  451.929   3.9307  2404.47   41.810  2468.95   55.734  2321.48   63.229  457.885   5.1715  443.947   6.0512 13.93857 7.960008 
1 1 1    5    4   32 o  167.216   2.4589  329.107   9.6774  343.216   12.653  309.219   15.022  170.754   3.1482  162.065   3.9382 8.688904 5.041890 
1 1 1    5    4   33 o  652.602   4.8865  5015.07   75.057  5050.10  107.198  4981.38  105.126  654.673   6.9569  650.213   6.8692 4.459900 9.776772 
1 1 1    5    4   34 o  621.950   4.6872  4554.82   68.614  4471.33   94.461  4648.07   99.831  616.061   6.5145  628.094   6.7530 -12.03265 9.383031 
1 1 1    5    4   35 o  221.423   2.4274  577.068   12.651  645.071   19.404  526.797   16.684  234.086   3.5219  211.544   3.3508 22.54253 4.861183 
1 1 1    5    4   36 o  276.870   2.6493  902.295   17.264  879.489   23.888  927.234   24.980  273.324   3.7132  280.643   3.7817 -7.319122 5.299908 
1 1 1    5    4   37 o  565.653   4.3287  3767.44   57.631  3819.86   83.039  3718.72   80.048  569.417   6.1959  561.842   6.0533 7.575256 8.662066 
1 1 1    5    4   38 o  397.457   3.2931  1859.69   30.807  1876.82   44.088  1843.35   43.064  399.214   4.6922  395.642   4.6245 3.571716 6.588024 
1 1 1    5    4   39 o   71.197   3.7288   59.846   6.2267   62.394   8.8088   57.301   8.8030   72.595   5.1896   69.533   5.4217 3.061996 7.505144 
1 1 1    5    4   40 o  335.971   2.9751  1328.81   23.526  1305.44   32.596  1354.22   33.989  332.951   4.1595  339.111   4.2584 -6.159271 5.952799 
1 1 1    5    4   41 o  249.594   2.6244  733.330   15.417  771.256   22.735  701.039   20.977  255.931   3.7742  244.007   3.6526 11.92398 5.252214 
1 1 1    5    4   42 o  376.147   3.2069  1665.72   28.392  1702.26   41.212  1632.71   39.170  380.171   4.6057  372.333   4.4697 7.838379 6.417984 
1 1 1    5    4   43 o  201.857   2.7805  479.653   13.210  543.183   21.943  443.536   16.545  214.764   4.3409  194.088   3.6217 20.67563 5.653329 
1 1 1    5    4   44 o  258.687   3.8033  787.976   23.157  784.754   27.595  795.644   42.577  258.126   4.5421  259.769   6.9637 -1.642639 8.314049 
1 1 1    5    4   45 o  140.791   3.7635  233.418   12.471  225.920   15.006  250.160   22.425  138.490   4.6037  145.661   6.5409 -7.171356 7.998624 
1 1 1    5    4   46 o  267.478   3.8143  842.607   24.013  862.067   42.315  833.363   29.164  270.338   6.6503  265.957   4.6590 4.381500 8.119905 
1 1 1    5    4   47 o  158.681   3.2601  296.531   12.176  287.296   23.304  299.998   14.280  156.038   6.3454  159.586   3.8017 -3.547699 7.397135 
1 1 1    5    4   48 o   89.576   3.7695   94.540   7.9473   91.661   11.548   97.130   10.954   87.961   5.6069   90.602   5.1582 -2.640404 7.618658 
1 1 1    5    4   49 o   57.323   5.8491   39.212   7.7811   42.550   10.472   35.097   11.627   59.461   7.6604   53.562   9.5743 5.899395 12.26168 
1 1 1    5    4   50 o  103.756   3.8525  126.949   9.4082  121.108   12.635  134.217   14.094  101.108   5.3283  106.412   5.6476 -5.304222 7.764441 
1 1 1    5    4   51 o  117.663   4.0910  163.407   11.330  174.847   17.756  155.551   14.714  121.320   6.2395  114.670   5.4517 6.649956 8.285661 
1 1 1    5    4   52 o   74.788   5.9341   66.734   10.360   74.641   14.200   57.737   15.148   78.760   7.7612   68.730   9.6282 10.03078 12.36679 
1 1 1    5    4   53 o   20.266   8.9528  -2.3908   8.3855  -1.9487   11.543  -2.8850   12.202   24.338   10.635   24.603   10.838 -0.2656422 15.18440 
1 1 1    5    4   54 o   95.065   4.3908  106.970   9.8245  103.208   12.626  112.746   15.642   93.006   5.7964   96.956   6.8994 -3.949989 9.011120 
1 1 1    5    4   55 o   68.008   6.1896   55.582   9.7992   67.618   14.066   44.234   13.659   74.541   8.1502   59.530   10.110 15.01143 12.98617 
1 1 1    5    4   56 o   68.465   8.6293   57.579   13.597   0.0000   0.0000   57.579   13.597  ?   ?    68.465   8.6293 0.000000 8.629277 
1 1 1    5    5    0 o  985.215   17.485 11445.45  405.172 11445.45  405.172 11445.45  405.172  985.215   17.485  985.215   17.485 0.000000 0.000000 
1 1 1    5    5    1 o  133.407   3.3250  209.852   10.426  209.852   10.426  209.852   10.426  133.407   3.3250  133.407   3.3250 0.000000 0.000000 
1 1 1    5    5    2 o   36.680   8.7630   18.301   6.5637   18.301   6.5637   18.301   6.5637   36.680   8.7630   36.680   8.7630 0.000000 0.000000 
1 1 1    5    5    3 o   80.608   5.1493   77.414   9.6781   77.414   9.6781   77.414   9.6781   80.608   5.1493   80.608   5.1493 0.000000 0.000000 
1 1 1    5    5    4 o  338.866   4.9382  1352.46   39.367  1352.46   39.367  1352.46   39.367  338.866   4.9382  338.866   4.9382 0.000000 0.000000 
1 1 1    5    5    5 o  537.822   7.1077  3407.13   89.939  3407.13   89.939  3407.13   89.939  537.822   7.1077  537.822   7.1077 0.000000 0.000000 
1 1 1    5    5    6 o  766.416   9.7540  6921.24  175.888  6921.24  175.888  6921.24  175.888  766.416   9.7540  766.416   9.7540 0.000000 0.000000 
1 1 1    5    5    7 o  147.136   3.4577  255.222   11.960  255.222   11.960  255.222   11.960  147.136   3.4577  147.136   3.4577 -0.000000 0.000000 
1 1 1    5    5    8 o  109.800   3.4521  142.314   8.9015  142.314   8.9015  142.314   8.9015  109.800   3.4521  109.800   3.4521 0.000000 0.000000 
1 1 1    5    5    9 o  110.199   3.5106  143.361   9.0845  143.361   9.0845  143.361   9.0845  110.199   3.5106  110.199   3.5106 -0.000000 0.000000 
1 1 1    5    5   10 o  406.753   5.6657  1948.72   54.218  1948.72   54.218  1948.72   54.218  406.753   5.6657  406.753   5.6657 0.000000 0.000000 
1 1 1    5    5   11 o  252.753   4.1759  752.543   24.827  752.543   24.827  752.543   24.827  252.753   4.1759  252.753   4.1759 0.000000 0.000000 
1 1 1    5    5   14 o  466.980   6.3423  2568.68   69.681  2568.68   69.681  2568.68   69.681  466.980   6.3423  466.980   6.3423 0.000000 0.000000 
1 1 1    5    5   16 o  254.960   4.2565  765.766   25.527  765.766   25.527  765.766   25.527  254.960   4.2565  254.960   4.2565 0.000000 0.000000 
1 1 1    5    5   17 o   61.350   5.0312   45.192   7.1526   45.192   7.1526   45.192   7.1526   61.350   5.0312   61.350   5.0312 -0.000000 0.000000 
1 1 1    5    5   19 o   67.130   6.9862   54.761   10.764   54.761   10.764   54.761   10.764   67.130   6.9862   67.130   6.9862 0.000000 0.000000 
1 1 1    5    5   22 o   75.490   4.7707   67.884   8.3989   67.884   8.3989   67.884   8.3989   75.490   4.7707   75.490   4.7707 0.000000 0.000000 
1 1 1    5    5   23 o  199.732   3.9247  470.109   18.434  470.109   18.434  470.109   18.434  199.732   3.9247  199.732   3.9247 -0.000000 0.000000 
1 1 1    5    5   24 o  256.289   4.3143  773.852   26.008  773.852   26.008  773.852   26.008  256.289   4.3143  256.289   4.3143 -0.000000 0.000000 
1 1 1    5    5   26 o  437.653   6.0713  2256.80   62.512  2256.80   62.512  2256.80   62.512  437.653   6.0713  437.653   6.0713 0.000000 0.000000 
1 1 1    5    5   27 o  175.484   5.6881  363.759   23.438  363.759   23.438  363.759   23.438  175.484   5.6881  175.484   5.6881 -0.000000 0.000000 
1 1 1    5    5   28 o   64.894   3.8490   50.094   5.8316   50.094   5.8316   50.094   5.8316   64.894   3.8490   64.894   3.8490 -0.000000 0.000000 
1 1 1    5    5   29 o   13.724   8.1816   2.3416   4.6532   2.3416   4.6532   2.3416   4.6532   13.724   8.1816   13.724   8.1816 -0.000000 0.000000 
1 1 1    5    5   30 o  514.616   5.6339  3120.11   68.222  3120.11   68.222  3120.11   68.222  514.616   5.6339  514.616   5.6339 0.000000 0.000000 
1 1 1    5    5   31 o  330.565   4.0611  1287.10   31.586  1287.10   31.586  1287.10   31.586  330.565   4.0611  330.565   4.0611 0.000000 0.000000 
1 1 1    5    5   32 o  627.281   6.6781  4637.97   98.572  4637.97   98.572  4637.97   98.572  627.281   6.6781  627.281   6.6781 0.000000 0.000000 
1 1 1    5    5   33 o  565.695   6.1050  3771.49   81.264  3771.49   81.264  3771.49   81.264  565.695   6.1050  565.695   6.1050 -0.000000 0.000000 
1 1 1    5    5   34 o  623.495   6.6526  4582.83   97.602  4582.83   97.602  4582.83   97.602  623.495   6.6526  623.495   6.6526 0.000000 0.000000 
1 1 1    5    5   35 o  631.870   6.7334  4707.52  100.114  4707.52  100.114  4707.52  100.114  631.870   6.7334  631.870   6.7334 0.000000 0.000000 
1 1 1    5    5   36 o  210.351   3.4250  521.370   16.947  521.370   16.947  521.370   16.947  210.351   3.4250  210.351   3.4250 -0.000000 0.000000 
1 1 1    5    5   37 o  179.197   3.3606  378.488   14.163  378.488   14.163  378.488   14.163  179.197   3.3606  179.197   3.3606 0.000000 0.000000 
1 1 1    5    5   38 o   24.770   11.494   10.600   7.4199   10.600   7.4199   10.600   7.4199   24.770   11.494   24.770   11.494 0.000000 0.000000 
1 1 1    5    5   39 o  133.234   3.6297  209.533   11.363  209.533   11.363  209.533   11.363  133.234   3.6297  133.234   3.6297 -0.000000 0.000000 
1 1 1    5    5   40 o  181.190   3.4556  387.083   14.725  387.083   14.725  387.083   14.725  181.190   3.4556  181.190   3.4556 -0.000000 0.000000 
1 1 1    5    5   41 o  288.816   4.6959  983.997   31.903  983.997   31.903  983.997   31.903  288.816   4.6959  288.816   4.6959 0.000000 0.000000 
1 1 1    5    5   42 o  432.429   6.0623  2208.04   61.674  2208.04   61.674  2208.04   61.674  432.429   6.0623  432.429   6.0623 0.000000 0.000000 
1 1 1    5    5   43 o  330.156   5.1846  1286.60   40.266  1286.60   40.266  1286.60   40.266  330.156   5.1846  330.156   5.1846 0.000000 0.000000 
1 1 1    5    5   44 o  172.883   7.1396  355.268   28.939  355.268   28.939  355.268   28.939  172.883   7.1396  172.883   7.1396 -0.000000 0.000000 
1 1 1    5    5   45 o  293.552   3.9921  1016.64   27.571  1016.64   27.571  1016.64   27.571  293.552   3.9921  293.552   3.9921 -0.000000 0.000000 
1 1 1    5    5   46 o  478.306   5.4245  2706.25   61.050  2706.25   61.050  2706.25   61.050  478.306   5.4245  478.306   5.4245 -0.000000 0.000000 
1 1 1    5    5   47 f   15.215   9.9385  -0.7714   8.7388  -0.7714   8.7388  -0.7714   8.7388   15.215   9.9385   15.215   9.9385 0.000000 0.000000 
1 1 1    5    5   48 o   16.337   10.344   1.5418   8.5640   1.5418   8.5640   1.5418   8.5640   16.337   10.344   16.337   10.344 -0.000000 0.000000 
1 1 1    5    5   49 o   32.097   12.423   17.265   8.9179   17.265   8.9179   17.265   8.9179   32.097   12.423   32.097   12.423 -0.000000 0.000000 
1 1 1    5    5   50 o   62.982   9.7566   52.163   13.430   52.163   13.430   52.163   13.430   62.982   9.7566   62.982   9.7566 -0.000000 0.000000 
1 1 1    5    5   51 o   44.959   11.653   30.009   10.656   30.009   10.656   30.009   10.656   44.959   11.653   44.959   11.653 0.000000 0.000000 
1 1 1    5    5   52 o  205.232   4.4541  506.707   21.493  506.707   21.493  506.707   21.493  205.232   4.4541  205.232   4.4541 -0.000000 0.000000 
1 1 1    5    5   53 o   58.070   8.5452   45.583   10.938   45.583   10.938   45.583   10.938   58.070   8.5452   58.070   8.5452 0.000000 0.000000 
1 1 1    5    5   54 o   69.209   7.2285   62.900   11.481   62.900   11.481   62.900   11.481   69.209   7.2285   69.209   7.2285 0.000000 0.000000 
1 1 1    5    5   55 o   81.174   8.1657   90.237   15.239   90.237   15.239   90.237   15.239   81.174   8.1657   81.174   8.1657 0.000000 0.000000 
1 1 1    6    0    4 o  1090.90   19.288 14039.37  494.887 14039.37  494.887 14039.37  494.887  1090.90   19.288  1090.90   19.288 0.000000 0.000000 
1 1 1    6    0    5 o  1376.01   24.164 22359.06  782.046 22359.06  782.046 22359.06  782.046  1376.01   24.164  1376.01   24.164 0.000000 0.000000 
1 1 1    6    0    6 o  875.251   15.604  9034.40  321.226  9034.40  321.226  9034.40  321.226  875.251   15.604  875.251   15.604 0.000000 0.000000 
1 1 1    6    0    7 o  732.692   13.202  6329.64  227.502  6329.64  227.502  6329.64  227.502  732.692   13.202  732.692   13.202 -0.000000 0.000000 
1 1 1    6    0    8 o  350.033   7.0474  1444.07   58.008  1444.07   58.008  1444.07   58.008  350.033   7.0474  350.033   7.0474 -0.000000 0.000000 
1 1 1    6    0    9 o  637.156   11.607  4786.53  173.942  4786.53  173.942  4786.53  173.942  637.156   11.607  637.156   11.607 -0.000000 0.000000 
1 1 1    6    0   10 o  450.785   8.5804  2395.29   90.964  2395.29   90.964  2395.29   90.964  450.785   8.5804  450.785   8.5804 0.000000 0.000000 
1 1 1    6    0   11 o  608.756   11.138  4369.81  159.465  4369.81  159.465  4369.81  159.465  608.756   11.138  608.756   11.138 -0.000000 0.000000 
1 1 1    6    0   13 o   34.025   6.0448   14.851   4.3853   14.851   4.3853   14.851   4.3853   34.025   6.0448   34.025   6.0448 -0.000000 0.000000 
1 1 1    6    0   20 o  439.040   6.0502  2270.53   62.493  2270.53   62.493  2270.53   62.493  439.040   6.0502  439.040   6.0502 -0.000000 0.000000 
1 1 1    6    0   21 o  515.016   6.8907  3124.64   83.494  3124.64   83.494  3124.64   83.494  515.016   6.8907  515.016   6.8907 -0.000000 0.000000 
1 1 1    6    0   22 o  543.934   10.160  3489.33  129.975  3489.33  129.975  3489.33  129.975  543.934   10.160  543.934   10.160 0.000000 0.000000 
1 1 1    6    0   23 o  386.354   7.7224  1759.95   70.161  1759.95   70.161  1759.95   70.161  386.354   7.7224  386.354   7.7224 0.000000 0.000000 
1 1 1    6    0   24 o  227.708   6.0206  611.747   32.217  611.747   32.217  611.747   32.217  227.708   6.0206  227.708   6.0206 0.000000 0.000000 
1 1 1    6    0   25 o  1023.66   12.863 12364.64  309.818 12364.64  309.818 12364.64  309.818  1023.66   12.863  1023.66   12.863 -0.000000 0.000000 
1 1 1    6    0   26 o  532.359   7.1066  3339.43   89.010  3339.43   89.010  3339.43   89.010  532.359   7.1066  532.359   7.1066 0.000000 0.000000 
1 1 1    6    0   27 o  173.852   5.2254  356.809   21.338  356.809   21.338  356.809   21.338  173.852   5.2254  173.852   5.2254 0.000000 0.000000 
1 1 1    6    0   28 o   65.291   5.4266   51.224   8.2067   51.224   8.2067   51.224   8.2067   65.291   5.4266   65.291   5.4266 0.000000 0.000000 
1 1 1    6    0   29 o   89.453   3.3368   94.581   7.0033   94.581   7.0033   94.581   7.0033   89.453   3.3368   89.453   3.3368 -0.000000 0.000000 
1 1 1    6    0   30 o   10.450   6.3917   1.0650   2.9957   1.0650   2.9957   1.0650   2.9957   10.450   6.3917   10.450   6.3917 -0.000000 0.000000 
1 1 1    6    0   31 o  310.223   6.9983  1135.58   51.040  1135.58   51.040  1135.58   51.040  310.223   6.9983  310.223   6.9983 0.000000 0.000000 
1 1 1    6    0   32 o  934.699   8.3392 10302.09  183.427 10302.09  183.427 10302.09  183.427  934.699   8.3392  934.699   8.3392 -0.000000 0.000000 
1 1 1    6    0   33 o  312.660   4.8920  1152.02   35.980  1152.02   35.980  1152.02   35.980  312.660   4.8920  312.660   4.8920 -0.000000 0.000000 
1 1 1    6    0   34 o  315.274   7.1357  1173.29   52.890  1173.29   52.890  1173.29   52.890  315.274   7.1357  315.274   7.1357 0.000000 0.000000 
1 1 1    6    0   35 o  133.035   6.6994  210.148   20.856  210.148   20.856  210.148   20.856  133.035   6.6994  133.035   6.6994 -0.000000 0.000000 
1 1 1    6    0   36 o  280.809   4.7439  929.471   31.334  929.471   31.334  929.471   31.334  280.809   4.7439  280.809   4.7439 -0.000000 0.000000 
1 1 1    6    0   37 o  379.034   5.5960  1693.81   49.899  1693.81   49.899  1693.81   49.899  379.034   5.5960  379.034   5.5960 0.000000 0.000000 
1 1 1    6    0   38 o  216.673   6.5513  555.018   33.341  555.018   33.341  555.018   33.341  216.673   6.5513  216.673   6.5513 -0.000000 0.000000 
1 1 1    6    0   39 o  263.250   4.6958  817.244   29.075  817.244   29.075  817.244   29.075  263.250   4.6958  263.250   4.6958 -0.000000 0.000000 
1 1 1    6    0   40 o  397.920   4.6866  1866.61   43.880  1866.61   43.880  1866.61   43.880  397.920   4.6866  397.920   4.6866 0.000000 0.000000 
1 1 1    6    0   41 o   77.805   4.4062   72.016   8.0098   72.016   8.0098   72.016   8.0098   77.805   4.4062   77.805   4.4062 -0.000000 0.000000 
1 1 1    6    0   42 o  559.833   5.2804  3696.76   69.564  3696.76   69.564  3696.76   69.564  559.833   5.2804  559.833   5.2804 -0.000000 0.000000 
1 1 1    6    0   43 o   31.654   10.776   15.354   7.1995   15.354   7.1995   15.354   7.1995   31.654   10.776   31.654   10.776 0.000000 0.000000 
1 1 1    6    0   44 o  304.294   3.9141  1091.62   28.023  1091.62   28.023  1091.62   28.023  304.294   3.9141  304.294   3.9141 0.000000 0.000000 
1 1 1    6    0   45 o  383.271   3.9672  1731.95   35.779  1731.95   35.779  1731.95   35.779  383.271   3.9672  383.271   3.9672 -0.000000 0.000000 
1 1 1    6    0   46 o   13.520   9.0887  -3.3269   8.2207  -3.3269   8.2207  -3.3269   8.2207   13.520   9.0887   13.520   9.0887 0.000000 0.000000 
1 1 1    6    0   47 o  381.644   4.6088  1720.88   41.386  1720.88   41.386  1720.88   41.386  381.644   4.6088  381.644   4.6088 -0.000000 0.000000 
1 1 1    6    0   48 o   24.758   10.773   10.528   6.5057   10.528   6.5057   10.528   6.5057   24.758   10.773   24.758   10.773 0.000000 0.000000 
1 1 1    6    0   49 o   54.524   5.5238   36.372   6.9220   36.372   6.9220   36.372   6.9220   54.524   5.5238   54.524   5.5238 -0.000000 0.000000 
1 1 1    6    0   50 o  267.221   3.3024  844.764   20.763  844.764   20.763  844.764   20.763  267.221   3.3024  267.221   3.3024 -0.000000 0.000000 
1 1 1    6    0   51 f   92.345   3.7187  101.689   8.0528  101.689   8.0528  101.689   8.0528   92.345   3.7187   92.345   3.7187 0.000000 0.000000 
1 1 1    6    0   52 o   28.152   10.854   13.542   6.8184   13.542   6.8184   13.542   6.8184   28.152   10.854   28.152   10.854 -0.000000 0.000000 
1 1 1    6    0   53 o  147.022   3.1311  257.467   10.824  257.467   10.824  257.467   10.824  147.022   3.1311  147.022   3.1311 0.000000 0.000000 
1 1 1    6    0   54 o   23.766   10.737   10.873   6.4572   10.873   6.4572   10.873   6.4572   23.766   10.737   23.766   10.737 0.000000 0.000000 
1 1 1    6    0   55 o  115.780   3.3659  161.294   9.1549  161.294   9.1549  161.294   9.1549  115.780   3.3659  115.780   3.3659 0.000000 0.000000 
1 1 1    6    0   56 o   14.064   8.8442   2.8357   6.1427   2.8357   6.1427   2.8357   6.1427   14.064   8.8442   14.064   8.8442 -0.000000 0.000000 
1 1 1    6    1    0 o  847.222   15.147  8462.49  301.825  8462.49  301.825  8462.49  301.825  847.222   15.147  847.222   15.147 -0.000000 0.000000 
1 1 1    6    1    1 o  604.549   7.8364  4303.29  111.505  4303.29  111.505   0.0000   0.0000  604.549   7.8364  ?   ?  0.000000 7.836362 
1 1 1    6    1    2 o  389.675   4.4548  1787.30   40.858  1687.38   46.171  2148.01   87.728  378.616   5.1811  427.089   8.7272 -48.47348 10.14930 
1 1 1    6    1    3 o  364.118   3.6535  1560.46   31.311  1578.90   44.915  1543.03   43.672  366.241   5.2105  362.058   5.1249 4.183624 7.308417 
1 1 1    6    1    4 o  895.209   7.9628  9436.64  167.778  9471.75  238.625  9402.31  235.946  896.608   11.307  893.324   11.222 3.284485 15.93065 
1 1 1    6    1    5 o  431.161   4.1603  2188.11   42.219  2189.93   59.737  2186.29   59.677  431.304   5.8845  430.946   5.8835 0.3580322 8.321248 
1 1 1    6    1    6 o  614.084   6.4961  4439.87   93.891  4356.88  111.728  4639.34  173.221  608.256   7.8042  627.403   11.730 -19.14661 14.08914 
1 1 1    6    1    7 o  353.813   3.5909  1473.43   29.904  1635.91   47.632  1367.72   38.419  372.775   5.4288  340.865   4.7887 31.91052 7.239047 
1 1 1    6    1    8 o  133.597   2.7454  210.065   8.6326  290.670   18.032  186.098   9.8326  157.136   4.8755  125.742   3.3223 31.39375 5.899885 
1 1 1    6    1    9 o  682.914   6.1955  5491.36   99.583  5178.15  128.213  5967.63  158.103  663.019   8.2160  711.663   9.4389 -48.64429 12.51376 
1 1 1    6    1   10 o  524.178   4.8916  3234.68   60.350  3226.74   85.072  3242.72   85.625  523.441   6.9052  524.734   6.9329 -1.292664 9.784987 
1 1 1    6    1   11 f  305.065   4.5653  1095.58   32.780   0.0000   0.0000  1095.58   32.780  ?   ?   305.065   4.5653 0.000000 4.565341 
1 1 1    6    1   12 o  528.392   5.6794  3287.46   70.632  3134.28  113.704  3383.71   90.131  515.698   9.3678  535.988   7.1446 -20.28955 11.78132 
1 1 1    6    1   13 o  144.716   2.6657  246.492   9.0798  308.302   17.128  222.334   10.708  161.829   4.4969  137.438   3.3103 24.39189 5.583910 
1 1 1    6    1   14 o  318.612   4.6986  1195.07   35.235   0.0000   0.0000  1195.07   35.235  ?   ?   318.612   4.6986 0.000000 4.698579 
1 1 1    6    1   15 o  506.868   6.7305  3025.65   80.295   0.0000   0.0000  3025.65   80.295  ?   ?   506.868   6.7305 0.000000 6.730525 
1 1 1    6    1   16 o  564.268   6.0393  3749.19   80.208   0.0000   0.0000  3749.19   80.208  ?   ?   564.268   6.0393 0.000000 6.039269 
1 1 1    6    1   17 o  574.323   6.1335  3884.04   82.911   0.0000   0.0000  3884.04   82.911  ?   ?   574.323   6.1335 0.000000 6.133521 
1 1 1    6    1   18 o  561.453   6.0202  3711.83   79.556   0.0000   0.0000  3711.83   79.556  ?   ?   561.453   6.0202 0.000000 6.020222 
1 1 1    6    1   19 o  294.320   4.5851  1019.76   31.762   0.0000   0.0000  1019.76   31.762  ?   ?   294.320   4.5851 0.000000 4.585052 
1 1 1    6    1   20 o  179.791   5.4353  380.585   23.001   0.0000   0.0000  380.585   23.001  ?   ?   179.791   5.4353 0.000000 5.435294 
1 1 1    6    1   21 o  155.185   2.9572  283.450   10.801  249.380   16.673  308.088   14.179  145.543   4.8672  161.783   3.7236 -16.23927 6.128176 
1 1 1    6    1   22 o  240.406   4.0734  680.332   23.049  725.231   34.192  642.937   31.204  248.177   5.8535  233.676   5.6736 14.50075 8.151862 
1 1 1    6    1   23 o  307.291   4.6645  1111.65   33.737  1074.41   45.688  1156.31   50.029  302.052   6.4265  313.340   6.7836 -11.28848 9.344309 
1 1 1    6    1   24 o  376.745   7.7094  1672.03   68.362   0.0000   0.0000  1672.03   68.362  ?   ?   376.745   7.7094 0.000000 7.709378 
1 1 1    6    1   25 o  155.405   2.5855  284.247   9.4569  305.520   13.455  263.475   13.295  161.107   3.5482  149.609   3.7756 11.49794 5.181195 
1 1 1    6    1   26 o  979.411   8.7001 11304.42  200.556 11414.23  287.710 11200.63  279.717  983.448   12.430  974.253   12.198 9.194885 17.41536 
1 1 1    6    1   27 o  404.736   3.9891  1928.38   38.001  1886.29   52.337  1975.31   55.266  400.237   5.5558  409.564   5.7331 -9.327057 7.983447 
1 1 1    6    1   28 o  101.854   2.5828  122.105   6.1918  160.824   9.5407   93.931   8.1384  116.886   3.4679   89.327   3.8709 27.55987 5.197173 
1 1 1    6    1   29 o  581.642   4.8271  3983.29   66.082  3880.91  100.358  4061.66   87.804  573.925   7.4293  587.230   6.3527 -13.30487 9.775078 
1 1 1    6    1   30 o  415.758   4.1077  2034.98   40.196  1879.29   50.858  2294.11   65.612  399.482   5.4089  441.323   6.3166 -41.84119 8.315975 
1 1 1    6    1   31 o  153.582   3.0204  277.646   10.918  254.673   18.565  289.793   13.499  147.058   5.3637  156.898   3.6555 -9.840393 6.490966 
1 1 1    6    1   32 o  524.003   4.9408  3233.25   60.936  3282.63  124.254  3217.61   69.922  527.509   10.008  522.685   5.6837 4.824402 11.50902 
1 1 1    6    1   33 o  261.761   3.0814  806.541   18.984  880.886   41.133  786.418   21.400  273.454   6.3908  258.466   3.5177 14.98843 7.294975 
1 1 1    6    1   34 o   79.835   3.0103   75.024   5.6566   72.646   8.7297   76.744   7.4266   78.403   4.7531   80.739   3.9081 -2.336174 6.153473 
1 1 1    6    1   35 o  511.892   4.3466  3085.15   52.369  2984.39   78.765  3164.99   70.110  503.305   6.6489  518.381   5.7463 -15.07632 8.787945 
1 1 1    6    1   36 o  159.593   2.2279  299.779   8.3685  274.639   10.871  336.344   13.111  152.747   3.0238  169.034   3.2954 -16.28694 4.472490 
1 1 1    6    1   37 o  383.650   3.1679  1732.62   28.606  1699.26   47.755  1751.28   35.724  379.845   5.3415  385.682   3.9354 -5.837433 6.634713 
1 1 1    6    1   38 o   49.402   3.9054   28.913   4.5039   15.082   6.3360   43.041   6.4036   35.076   7.8684   60.287   4.5463 -25.21074 9.087387 
1 1 1    6    1   39 o  137.061   2.4322  221.120   7.8463  236.904   10.992  204.724   11.203  141.857   3.2922  131.867   3.6097 9.990601 4.885538 
1 1 1    6    1   40 o  553.402   4.6835  3606.89   61.003  3702.97   81.507  3484.51   91.984  560.564   6.1776  543.649   7.1887 16.91541 9.478399 
1 1 1    6    1   41 o  598.080   3.9319  4211.94   55.349  4194.91   77.785  4229.41   78.774  596.702   5.5385  599.145   5.5861 -2.442749 7.866315 
1 1 1    6    1   42 o  354.915   2.6629  1482.79   22.244  1439.49   30.449  1532.35   32.575  349.652   3.7000  360.746   3.8365 -11.09415 5.329938 
1 1 1    6    1   43 o  222.948   2.4314  585.084   12.759  591.937   18.013  578.185   18.075  224.227   3.4130  221.605   3.4653 2.621475 4.863882 
1 1 1    6    1   44 o  167.519   2.6277  330.338   10.361  377.342   13.829  270.189   15.643  179.029   3.2818  151.467   4.3879 27.56097 5.479455 
1 1 1    6    1   45 o  217.487   2.5787  556.801   13.200  544.529   18.562  569.355   18.775  215.046   3.6674  219.895   3.6275 -4.848877 5.158331 
1 1 1    6    1   46 o  235.277   2.9394  651.711   16.277  633.848   25.933  663.323   20.909  231.952   4.7502  237.333   3.7431 -5.380692 6.047772 
1 1 1    6    1   47 o   75.060   3.0559   66.340   5.3988   80.168   7.4558   51.097   7.8279   82.499   3.8397   65.644   5.1067 16.85509 6.389135 
1 1 1    6    1   48 o   76.176   3.2715   68.345   5.8656   69.601   7.2680   65.997   9.9334   76.750   4.0376   74.578   5.7022 2.172661 6.986950 
1 1 1    6    1   49 o   77.682   2.9311   71.075   5.3592   72.959   7.4552   69.061   7.7093   78.571   4.0450   76.415   4.3039 2.155991 5.906421 
1 1 1    6    1   50 o   81.445   2.9629   78.150   5.6798   97.072   8.3947   62.174   7.7135   90.733   3.9309   72.449   4.5465 18.28400 6.010169 
1 1 1    6    1   51 o   82.223   3.0493   79.680   5.9012   95.892   9.3536   68.961   7.6060   90.126   4.4094   76.321   4.2510 13.80566 6.124862 
1 1 1    6    1   52 o   66.753   3.1401   52.544   4.9336   59.045   6.9592   45.975   6.9952   70.583   4.2082   62.174   4.8178 8.408752 6.396864 
1 1 1    6    1   53 o   47.876   4.0657   27.276   4.5381   31.007   6.3285   23.326   6.5112   50.877   5.3659   43.834   6.5086 7.042160 8.435334 
1 1 1    6    1   54 o   94.356   2.6306  104.978   5.8422  113.927   8.0155   94.836   8.5330   98.225   3.4671   89.563   4.0479 8.661819 5.329712 
1 1 1    6    1   55 o   69.790   3.4332   57.538   5.6394   56.583   8.4515   58.305   7.5715   68.838   5.2560   69.996   4.6219 -1.158127 6.999085 
1 1 1    6    1   56 o   16.792   7.0286   0.6543   4.6599  -0.5606   7.2491   1.5098   6.0833   19.747   8.5298   19.662   8.1132 0.8464050E-01 11.77203 
1 1 1    6    2    1 o  945.742   9.7005 10535.50  215.929 10164.59  352.525 10758.21  273.171  928.203   16.136  955.440   12.147 -27.23724 20.19743 
1 1 1    6    2    2 o  230.850   3.1802  627.218   17.280  627.454   21.145  626.744   29.981  230.887   3.8910  230.740   5.5205 0.1479187 6.753953 
1 1 1    6    2    3 o  570.221   6.0852  3827.96   81.670  3936.45  103.904  3652.58  132.109  578.182   7.6352  556.822   10.080 21.36011 12.64543 
1 1 1    6    2    4 o  914.330   8.1256  9845.50  174.866  9653.23  239.754 10064.03  255.602  905.057   11.255  924.055   11.752 -18.99884 16.27230 
1 1 1    6    2    5 o  602.735   5.5422  4276.82   78.625  4824.81  130.563  3965.03   98.484  640.023   8.6672  580.278   7.2108 59.74451 11.27457 
1 1 1    6    2    6 o  411.906   4.7060  1997.26   45.625  2413.73   69.211  1677.19   60.674  452.764   6.4947  377.404   6.8305 75.36008 9.425311 
1 1 1    6    2    7 o  673.209   7.0595  5337.09  111.858  5417.58  198.266  5299.50  135.479  677.796   12.428  670.729   8.5818 7.067078 15.10311 
1 1 1    6    2    8 f  374.678   3.7638  1652.42   33.192  1967.09   57.178  1492.48   40.764  408.737   5.9434  356.059   4.8641 52.67838 7.680098 
1 1 1    6    2   10 o  322.219   3.3507  1222.08   25.411  1207.64   35.468  1237.31   36.425  320.281   4.7050  324.191   4.7737 -3.909790 6.702622 
1 1 1    6    2   11 o  687.076   7.2010  5560.40  116.452  5235.22  183.989  5777.72  150.413  666.201   11.734  700.188   9.1269 -33.98724 14.86552 
1 1 1    6    2   12 o  613.151   6.5042  4427.53   93.866  5015.02  192.798  4245.01  107.462  651.928   12.565  600.301   7.6057 51.62695 14.68744 
1 1 1    6    2   13 o  483.724   9.2261  2757.57  105.042  2757.57  105.042   0.0000   0.0000  483.724   9.2261  ?   ?  0.000000 9.226093 
1 1 1    6    2   14 o  332.840   3.4549  1303.99   27.066  1445.82   61.519  1269.94   30.139  350.349   7.4604  328.458   3.8986 21.89066 8.417603 
1 1 1    6    2   15 o  559.104   5.2010  3680.38   68.443  3320.24  117.613  3864.79   84.162  530.781   9.4144  572.885   6.2417 -42.10492 11.29557 
1 1 1    6    2   16 o  394.575   3.9160  1832.66   36.368  1921.93   77.697  1807.62   41.155  403.904   8.1730  391.855   4.4622 12.04852 9.311733 
1 1 1    6    2   17 o  473.446   4.5157  2638.75   50.321  2657.79  102.330  2632.68   57.791  474.912   9.1547  472.877   5.1924 2.034912 10.52472 
1 1 1    6    2   18 o  715.473   7.4990  6029.60  126.283  6184.41  226.716  5959.97  152.055  723.909   13.306  711.182   9.0840 12.72736 16.11123 
1 1 1    6    2   19 o  449.406   5.0356  2377.76   53.265  2511.15   99.106  2323.59   63.163  461.627   9.1214  444.217   6.0411 17.40936 10.94056 
1 1 1    6    2   20 o  363.042   5.2618  1551.75   44.961   0.0000   0.0000  1551.75   44.961  ?   ?   363.042   5.2618 0.000000 5.261755 
1 1 1    6    2   21 o  407.705   4.6676  1956.87   44.791  2056.31   82.044  1914.65   53.461  417.775   8.3436  403.251   5.6327 14.52408 10.06695 
1 1 1    6    2   22 o  299.030   4.6655  1052.69   32.837  1052.69   32.837   0.0000   0.0000  299.030   4.6655  ?   ?  0.000000 4.665497 
1 1 1    6    2   23 o  892.063   11.267  9385.02  236.558  9574.56  344.587  9216.08  325.329  899.984   16.267  883.121   15.652 16.86328 22.57426 
1 1 1    6    2   24 o  717.255   5.3067  6057.27   89.587  6113.83  128.434  6003.67  125.026  720.414   7.5744  713.906   7.4407 6.507690 10.61770 
1 1 1    6    2   25 o  121.075   2.2107  172.529   6.2997  166.945   9.7836  176.484   8.2338  119.092   3.4904  122.451   2.8569 -3.359245 4.510485 
1 1 1    6    2   26 o  353.329   3.6121  1469.54   30.039  1431.44   41.188  1512.84   43.904  348.677   5.0188  358.448   5.2040 -9.770935 7.229765 
1 1 1    6    2   27 o  496.666   5.4233  2904.70   63.397  2787.26   73.270  3254.53  126.458  486.466   6.3992  525.330   10.227 -38.86411 12.06444 
1 1 1    6    2   28 o  476.012   4.5497  2667.72   50.974  2689.68  102.612  2660.52   58.733  477.653   9.1272  475.335   5.2498 2.318298 10.52928 
1 1 1    6    2   29 o  480.734   5.3095  2721.42   60.077   0.0000   0.0000  2721.42   60.077  ?   ?   480.734   5.3095 0.000000 5.309500 
1 1 1    6    2   30 o   72.735   2.8181   62.270   4.8243   66.822   7.7770   59.423   6.1509   75.207   4.4128   70.952   3.6960 4.254921 5.756153 
1 1 1    6    2   31 o  442.214   3.8448  2302.16   40.017  2266.87   61.962  2327.41   52.415  438.699   6.0008  444.577   5.0091 -5.877869 7.816692 
1 1 1    6    2   32 o  331.953   3.1328  1297.10   24.477  1341.57   40.078  1270.65   30.911  337.529   5.0449  328.526   3.9976 9.003815 6.436749 
1 1 1    6    2   33 o  522.334   4.9434  3212.77   60.774  3336.95   90.032  3108.82   82.373  532.150   7.1881  513.672   6.8133 18.47803 9.904025 
1 1 1    6    2   34 o  437.768   4.2965  2256.36   44.270  2281.01   63.208  2232.63   62.022  440.048   6.1028  435.359   6.0527 4.688568 8.595304 
1 1 1    6    2   35 o  307.573   3.4026  1113.63   24.632  1071.89   33.163  1165.00   36.788  301.714   4.6700  314.535   4.9693 -12.82092 6.819308 
1 1 1    6    2   36 o  254.913   3.1323  764.914   18.794  833.182   28.060  709.380   25.308  266.009   4.4818  245.455   4.3807 20.55443 6.267131 
1 1 1    6    2   37 o  655.927   6.0249  5068.36   93.014  5052.48  130.679  5084.67  132.422  654.574   8.4821  656.642   8.5681 -2.068481 12.05644 
1 1 1    6    2   38 o  229.983   3.0700  622.632   16.618  665.921   24.174  583.847   22.882  237.810   4.3189  222.672   4.3661 15.13792 6.141306 
1 1 1    6    2   39 o  256.225   3.1878  772.875   19.224  793.117   27.265  752.860   27.111  259.516   4.4636  252.841   4.5556 6.675552 6.377923 
1 1 1    6    2   40 o  245.281   3.6629  708.367   21.146  728.528   36.357  698.060   25.996  248.633   6.2128  243.459   4.5366 5.174530 7.692808 
1 1 1    6    2   41 o  208.486   3.5518  511.776   17.429  555.710   30.480  490.430   21.245  217.157   5.9634  204.066   4.4233 13.09157 7.424851 
1 1 1    6    2   42 o   72.291   5.4852   61.926   9.2635   61.658   13.950   62.137   12.390   71.800   8.4142   72.214   7.3938 -0.4140396 11.20117 
1 1 1    6    2   43 o  210.796   3.5584  523.173   17.655  531.245   21.427  506.111   31.154  212.393   4.2863  207.222   6.3875 5.171448 7.692352 
1 1 1    6    2   44 o  204.514   3.1231  492.409   15.033  495.734   20.788  488.764   21.766  205.168   4.3048  203.712   4.5396 1.455582 6.256159 
1 1 1    6    2   45 o  245.040   3.7831  707.065   21.819  742.305   38.522  690.420   26.475  250.920   6.5228  242.101   4.6461 8.818756 8.008290 
1 1 1    6    2   46 o  101.125   2.9167  120.399   6.9422  112.355   8.6421  135.034   11.656   97.674   3.7592  107.059   4.6258 -9.385201 5.960670 
1 1 1    6    2   47 o  110.857   2.5184  144.683   6.5710  169.599   9.5553  122.330   9.0507  120.003   3.3830  101.908   3.7734 18.09535 5.067837 
1 1 1    6    2   48 o  202.433   2.5311  482.511   12.060  498.157   21.062  474.879   14.710  205.584   4.3528  200.799   3.1124 4.784790 5.351032 
1 1 1    6    2   49 o  132.048   2.3628  205.320   7.3436  204.265   10.472  206.341   10.301  131.667   3.3790  132.338   3.3071 -0.6707611 4.728114 
1 1 1    6    2   50 o  129.078   2.3897  196.225   7.2600  206.061   9.6732  183.538   10.986  132.238   3.1079  124.766   3.7411 7.472366 4.863654 
1 1 1    6    2   51 o   37.000   5.3737   16.524   4.5429   12.859   5.8683   22.005   7.1765   32.250   7.8132   42.433   7.4578 -10.18277 10.80114 
1 1 1    6    2   52 f   58.171   3.7914   40.112   5.1626   37.455   7.4717   42.540   7.1416   55.929   5.7582   59.740   5.1289 -3.811012 7.711192 
1 1 1    6    2   53 o   48.188   4.4306   27.692   4.9688   24.027   7.3162   30.830   6.7695   44.333   7.2631   50.648   5.7823 -6.314598 9.283747 
1 1 1    6    2   54 f   70.579   3.0727   58.787   5.1043   50.419   6.8710   69.092   7.6250   65.106   4.5117   76.301   4.2629 -11.19545 6.207077 
1 1 1    6    2   55 o   96.581   3.0649  110.124   6.9671  102.007   10.788  115.931   9.1254   92.585   4.9686   98.996   3.9164 -6.410538 6.326573 
1 1 1    6    2   56 o   26.656   6.9973   8.8281   4.4457   18.466   6.1001  -2.0896   6.4927   38.694   6.9538   17.652   7.8339 21.04147 10.47497 
1 1 1    6    3    1 o  480.353   4.5543  2716.13   51.491  2576.64   67.496  2910.33   79.639  467.807   6.1300  497.149   6.8060 -29.34268 9.159665 
1 1 1    6    3    2 o  478.289   5.2379  2693.08   58.965  2559.16   95.101  2776.72   75.154  466.102   8.6688  485.609   6.5754 -19.50739 10.88041 
1 1 1    6    3    3 o  520.700   5.6278  3192.07   68.972  3377.97  129.050  3117.74   81.605  535.390   10.241  514.555   6.7381 20.83466 12.25882 
1 1 1    6    3    4 o  586.246   6.2432  4046.76   86.145  4034.71  105.139  4071.36  150.263  585.295   7.6321  587.708   10.863 -2.412354 13.27592 
1 1 1    6    3    5 o  506.495   5.4987  3020.33   65.551  2942.52   77.294  3219.63  123.710  499.882   6.5695  522.674   10.056 -22.79205 12.01177 
1 1 1    6    3    6 o  622.447   6.5807  4562.52   96.410  4581.03  118.720  4526.66  165.214  623.605   8.0885  619.599   11.329 4.005493 13.92006 
1 1 1    6    3    7 o  1183.82   10.425 16521.06  290.477 16701.60  417.912 16352.30  404.034  1189.20   14.931  1176.79   14.587 12.40698 20.87381 
1 1 1    6    3    8 o  873.127   8.9928  8983.74  184.807  8794.70  309.920  9088.06  230.215  862.797   15.261  877.864   11.142 -15.06677 18.89584 
1 1 1    6    3    9 o  466.914   6.3137  2567.38   69.386  2573.39   98.501  2561.46   97.755  467.297   8.9558  466.216   8.9085 1.081421 12.63200 
1 1 1    6    3   10 o  513.181   4.8195  3100.52   58.213  3104.25  116.834  3099.29   67.141  513.171   9.6730  513.044   5.5601 0.1272583 11.15714 
1 1 1    6    3   11 o  188.092   2.5823  416.395   11.432  505.804   26.753  396.422   12.644  207.262   5.4841  183.522   2.9273 23.73950 6.216469 
1 1 1    6    3   12 o  636.007   5.8156  4763.13   87.057  4529.75  161.771  4858.28  103.289  619.754   11.090  642.256   6.8328 -22.50220 13.02604 
1 1 1    6    3   13 o  878.878   9.0668  9102.93  187.555  9755.25  359.034  8858.11  219.953  908.283   16.795  866.729   10.782 41.55469 19.95765 
1 1 1    6    3   14 o  798.705   8.2887  7516.07  155.819  7697.96  279.517  7434.06  187.687  807.312   14.710  794.122   10.042 13.18994 17.81079 
1 1 1    6    3   15 o  590.906   6.3131  4111.90   87.803  4359.41  164.894  4013.95  103.731  607.959   11.523  583.742   7.5499 24.21729 13.77650 
1 1 1    6    3   16 o  384.720   3.8648  1742.26   34.996  1794.61   51.356  1696.87   47.817  390.404   5.5889  379.632   5.3514 10.77200 7.737820 
1 1 1    6    3   17 o  537.628   5.0442  3402.99   63.829  3264.78   85.017  3581.54   96.629  526.503   6.8606  551.416   7.4453 -24.91241 10.12420 
1 1 1    6    3   18 o  128.314   3.7961  193.806   11.465  218.415   17.099  173.709   15.452  136.201   5.3339  121.464   5.4051 14.73717 7.593779 
1 1 1    6    3   19 o  303.121   4.6782  1081.69   33.377   0.0000   0.0000  1081.69   33.377  ?   ?   303.121   4.6782 0.000000 4.678216 
1 1 1    6    3   20 o  246.284   3.4361  713.959   19.918  657.391   31.674  750.959   25.617  236.285   5.6954  252.571   4.3092 -16.28555 7.141863 
1 1 1    6    3   21 o  378.582   4.4279  1687.25   39.455  1702.60   48.888  1658.59   66.819  380.266   5.4622  375.233   7.5658 5.033905 9.331469 
1 1 1    6    3   22 o  346.069   3.6476  1409.75   29.711  1301.19   37.923  1582.28   47.809  332.448   4.8465  366.579   5.5410 -34.13086 7.361482 
1 1 1    6    3   23 o  325.785   4.0285  1249.41   30.890  1312.87   39.845  1153.80   48.905  333.928   5.0696  312.994   6.6386 20.93445 8.352934 
1 1 1    6    3   24 o  230.151   4.1935  623.568   22.716  660.564   33.896  593.404   30.607  236.837   6.0806  224.482   5.7928 12.35526 8.398213 
1 1 1    6    3   25 o  224.497   4.0807  593.305   21.562   0.0000   0.0000  593.305   21.562  ?   ?   224.497   4.0807 0.000000 4.080675 
1 1 1    6    3   26 o  626.829   5.7766  4627.11   85.225  4249.96  149.991  4806.93  103.568  600.256   10.617  638.802   6.8884 -38.54572 12.65546 
1 1 1    6    3   27 o  348.588   3.6276  1430.42   29.763  1389.57   33.141  1600.68   67.666  343.562   4.0984  368.563   7.8004 -25.00122 8.811504 
1 1 1    6    3   28 o  361.389   3.0292  1537.29   25.767  1598.29   38.192  1486.33   34.908  368.448   4.4040  355.316   4.1741 13.13168 6.067821 
1 1 1    6    3   29 o  243.035   2.6198  695.224   14.986  686.232   23.300  701.568   19.571  241.430   4.1003  244.128   3.4060 -2.697662 5.330417 
1 1 1    6    3   30 o  196.940   2.2528  456.497   10.443  453.712   14.866  459.211   14.672  196.326   3.2171  197.513   3.1562 -1.187271 4.506743 
1 1 1    6    3   31 o  416.389   3.3705  2040.99   33.032  2153.31   49.951  1953.69   44.035  427.621   4.9630  407.337   4.5931 20.28442 6.762182 
1 1 1    6    3   32 o  564.404   4.3017  3750.64   57.145  3779.67   81.794  3722.96   79.871  566.444   6.1350  562.187   6.0362 4.256714 8.606660 
1 1 1    6    3   33 o  532.404   4.0982  3337.27   51.355  3290.18   71.303  3388.03   74.028  528.523   5.7319  536.313   5.8645 -7.790710 8.200424 
1 1 1    6    3   34 o  440.254   3.5234  2281.74   36.510  2321.64   52.905  2245.46   50.450  444.010   5.0624  436.673   4.9086 7.337189 7.051399 
1 1 1    6    3   35 o  601.584   4.9825  4261.84   70.548  4417.19  117.145  4173.44   88.371  612.112   8.1311  595.192   6.3082 16.91956 10.29113 
1 1 1    6    3   36 o  472.703   4.0780  2630.85   45.371  2619.38   71.226  2638.68   58.858  471.510   6.4180  473.332   5.2831 -1.821106 8.312805 
1 1 1    6    3   37 o  288.524   2.9449  979.922   19.998  930.983   29.910  1019.49   26.894  281.177   4.5194  294.263   3.8831 -13.08585 5.958483 
1 1 1    6    3   38 o  194.591   3.4036  445.786   15.589   0.0000   0.0000  445.786   15.589  ?   ?   194.591   3.4036 0.000000 3.403604 
1 1 1    6    3   39 o   58.450   5.5021   40.605   7.4802   28.793   9.8540   56.668   11.491   48.632   8.9381   68.956   7.1856 -20.32313 11.46833 
1 1 1    6    3   40 o  199.111   3.0335  466.724   14.216  439.266   18.935  502.196   21.522  193.135   4.1655  206.497   4.4282 -13.36235 6.079457 
1 1 1    6    3   41 o  123.334   3.3349  179.092   9.6809  186.527   13.330  170.792   14.083  125.846   4.5002  120.410   4.9693 5.435646 6.704127 
1 1 1    6    3   42 o  237.219   3.6443  662.585   20.348  659.459   24.355  669.809   37.026  236.632   4.3729  238.369   6.5995 -1.736374 7.916812 
1 1 1    6    3   43 o  174.571   3.5841  358.821   14.726  362.677   17.472  349.366   27.364  175.489   4.2302  172.146   6.7537 3.343338 7.969100 
1 1 1    6    3   44 o  444.284   5.0989  2325.44   53.319  2295.39   90.032  2341.68   66.172  440.953   8.6748  445.704   6.3078 -4.751221 10.72570 
1 1 1    6    3   45 o  307.695   4.0872  1115.06   29.600  1129.37   50.881  1107.75   36.393  309.428   6.9863  306.621   5.0427 2.807770 8.616098 
1 1 1    6    3   46 o  210.429   3.6742  521.512   18.197  547.102   30.770  507.748   22.567  215.386   6.0697  207.587   4.6188 7.798599 7.627172 
1 1 1    6    3   47 o   64.107   6.8204   49.070   10.133   64.229   13.638   30.391   15.139   73.272   8.0404   49.604   12.860 23.66801 15.16677 
1 1 1    6    3   48 o  100.574   5.4456  119.711   12.843  147.112   19.018   96.742   17.412  111.298   7.3005   90.005   8.3135 21.29281 11.06398 
1 1 1    6    3   49 o  181.959   3.7371  390.281   16.005  382.932   27.080  394.226   19.841  179.953   6.3936  182.798   4.6115 -2.844818 7.883170 
1 1 1    6    3   50 o   83.213   4.2976   81.933   8.3883   84.716   11.010   78.081   12.951   84.466   5.5691   80.882   6.8683 3.584167 8.842419 
1 1 1    6    3   51 o  114.848   3.5936  155.609   9.7140  153.534   12.856  158.370   14.831  113.971   4.7924  115.678   5.4471 -1.707024 7.255180 
1 1 1    6    3   52 o   80.765   4.1476   77.275   7.8578  108.004   11.668   51.774   10.629   95.355   5.2188   65.594   6.9927 29.76082 8.725430 
1 1 1    6    3   53 o   32.860   8.6940   13.434   6.8283   10.841   9.5738   16.118   9.7416   31.172   10.752   36.130   10.698 -4.958242 15.16789 
1 1 1    6    3   54 o   29.546   10.190   9.7591   8.5991   2.3605   18.460   11.809   9.7178   32.586   13.833   32.036   10.837 0.5503883 17.57252 
1 1 1    6    3   55 o   19.309   8.2273   0.1636   6.5743  -6.3792   9.0293   7.5456   9.5910   19.045   8.7610   28.264   10.624 -9.218987 13.77037 
1 1 1    6    3   56 o   53.947   5.8611   35.128   7.3223   40.348   10.603   30.368   10.125   57.263   8.0922   49.258   9.0669 8.005165 12.15283 
1 1 1    6    4    0 o  967.137   12.149 11024.46  276.453 11024.46  276.453 11024.46  276.453  967.137   12.149  967.137   12.149 -0.000000 0.000000 
1 1 1    6    4    1 o  304.745   3.2443  1093.11   23.271  1139.84   34.449  1053.89   31.560  311.161   4.7037  299.204   4.4815 11.95694 6.496811 
1 1 1    6    4    2 o  532.681   4.9728  3340.64   62.347  3229.47   84.040  3476.72   92.981  523.649   6.8186  543.295   7.2713 -19.64655 9.968246 
1 1 1    6    4    3 o  756.883   9.6413  6752.42  171.756  6752.42  171.756   0.0000   0.0000  756.883   9.6413  ?   ?  0.000000 9.641322 
1 1 1    6    4    4 o  364.174   4.2546  1561.24   36.468  1392.90   54.572  1697.08   49.020  343.898   6.7421  379.646   5.4859 -35.74780 8.692055 
1 1 1    6    4    5 o   39.070   5.1435   18.284   4.6149   0.0000   0.0000   18.284   4.6149  ?   ?    39.070   5.1435 0.000000 5.143489 
1 1 1    6    4    6 o  241.792   3.3032  688.154   18.798  652.966   31.120  708.371   23.588  235.484   5.6147  245.305   4.0855 -9.820480 6.943773 
1 1 1    6    4    7 o  229.668   2.7826  620.838   15.042  580.742   28.595  636.177   17.686  222.082   5.4706  232.482   3.2322 -10.39989 6.354105 
1 1 1    6    4    8 o  386.457   5.4499  1758.57   49.572  1809.94   72.612  1713.73   67.843  391.944   7.8711  381.402   7.5575 10.54202 10.91191 
1 1 1    6    4    9 o  157.708   3.5880  292.769   13.318  241.380   16.892  377.199   21.652  143.183   5.0123  178.987   5.1395 -35.80382 7.179029 
1 1 1    6    4   10 o  335.661   4.0385  1326.31   31.906  1249.22   51.615  1373.99   40.590  325.674   6.7336  341.612   5.0482 -15.93793 8.415816 
1 1 1    6    4   11 o  446.956   5.0155  2352.02   52.762  2057.91   75.155  2637.87   74.091  417.953   7.6398  473.256   6.6515 -55.30322 10.12964 
1 1 1    6    4   12 o  614.712   5.6550  4449.46   81.819  4610.42  121.612  4316.35  110.591  625.531   8.2600  605.296   7.7625 20.23505 11.33512 
1 1 1    6    4   13 o   45.693   4.0002   24.766   4.2587   20.371   5.9222   29.473   6.1286   41.114   6.3225   49.749   5.3163 -8.635445 8.260545 
1 1 1    6    4   14 o  466.277   4.4833  2559.52   49.202  2432.00   64.770  2733.50   75.656  454.447   6.0554  481.761   6.6721 -27.31369 9.010321 
1 1 1    6    4   15 o  289.413   4.5350  986.071   30.892  986.071   30.892   0.0000   0.0000  289.413   4.5350  ?   ?  0.000000 4.535004 
1 1 1    6    4   16 o  385.661   3.8764  1750.82   35.187  1800.85   51.461  1706.90   48.220  391.078   5.5908  380.747   5.3808 10.33035 7.759493 
1 1 1    6    4   17 o  757.505   7.8955  6760.19  140.771  6608.83  235.548  6844.28  175.575  748.219   13.375  761.980   9.7898 -13.76068 16.57528 
1 1 1    6    4   18 o  787.021   8.1868  7297.90  151.652  7911.45  294.316  7076.12  176.950  818.247   15.282  774.786   9.7034 43.46021 18.10244 
1 1 1    6    4   19 o  862.650   10.929  8776.04  221.894  8776.04  221.894   0.0000   0.0000  862.650   10.929  ?   ?  0.000000 10.92861 
1 1 1    6    4   21 o  440.376   4.9701  2283.28   51.515  2304.24   90.450  2273.22   62.673  442.187   8.6907  439.356   6.0607 2.831146 10.59530 
1 1 1    6    4   22 o  200.346   3.9530  472.506   18.641   0.0000   0.0000  472.506   18.641  ?   ?   200.346   3.9530 0.000000 3.953046 
1 1 1    6    4   23 o  296.271   3.8271  1033.28   26.687  977.701   44.135  1065.32   33.506  288.115   6.5083  300.806   4.7326 -12.69119 8.047055 
1 1 1    6    4   24 o  657.210   6.0263  5086.82   93.218  4907.74  124.911  5311.90  140.042  645.333   8.2237  671.304   8.8633 -25.97180 12.09079 
1 1 1    6    4   25 o  139.489   2.7104  229.015   8.8986  239.778   12.867  219.147   12.320  142.718   3.8305  136.440   3.8364 6.278244 5.421283 
1 1 1    6    4   26 o  318.604   3.4586  1194.91   25.936  1129.00   34.380  1281.94   39.509  309.657   4.7172  329.952   5.0875 -20.29517 6.937869 
1 1 1    6    4   27 o  558.236   6.0430  3670.48   79.399  3663.03   96.940  3685.65  138.392  557.552   7.3871  558.905   10.520 -1.353149 12.85475 
1 1 1    6    4   28 o  472.414   3.7117  2627.30   41.271  2813.37   63.769  2493.18   54.138  488.756   5.5433  460.136   4.9988 28.61975 7.464371 
1 1 1    6    4   29 o  265.090   3.5658  827.264   22.248   0.0000   0.0000  827.264   22.248  ?   ?   265.090   3.5658 0.000000 3.565760 
1 1 1    6    4   30 o  618.492   4.6533  4504.37   67.740  4548.20   97.183  4462.95   94.472  621.308   6.6457  615.471   6.5215 5.836853 9.311001 
1 1 1    6    4   31 o  449.323   3.5647  2376.75   37.699  2412.46   54.439  2343.85   52.258  452.603   5.1103  446.129   4.9767 6.473358 7.133234 
1 1 1    6    4   32 o  319.873   2.8193  1204.39   21.226  1290.46   32.333  1139.20   28.137  331.063   4.1494  311.067   3.8431 19.99637 5.655730 
1 1 1    6    4   33 o  399.502   3.2753  1878.81   30.798  1827.09   42.087  1938.44   45.187  393.910   4.5394  405.726   4.7319 -11.81625 6.557252 
1 1 1    6    4   34 o  497.000   4.2602  2908.37   49.835  2901.51   64.045  2918.89   79.340  496.331   5.4824  497.705   6.7729 -1.373840 8.713685 
1 1 1    6    4   35 o   97.464   3.5050  111.830   8.0404   98.270   11.025  127.239   11.752   91.200   5.1571  103.946   4.8035 -12.74629 7.047640 
1 1 1    6    4   36 o  260.603   2.8593  799.439   17.538  758.942   21.491  880.179   30.346  253.898   3.5963  273.388   4.7160 -19.48953 5.930777 
1 1 1    6    4   37 o  107.165   3.3162  135.202   8.3645  138.131   11.232  131.556   12.532  108.305   4.4064  105.685   5.0382 2.619621 6.693244 
1 1 1    6    4   38 o  324.643   2.9083  1240.69   22.222  1274.25   32.413  1210.93   30.526  328.949   4.1864  320.679   4.0444 8.270386 5.820963 
1 1 1    6    4   39 o  150.524   2.7261  266.720   9.6580  255.372   14.673  275.395   12.829  147.256   4.2335  152.936   3.5640 -5.679962 5.533952 
1 1 1    6    4   40 o  114.975   3.0421  155.630   8.2324  144.303   12.273  164.895   11.100  110.683   4.7110  118.332   3.9855 -7.649376 6.170719 
1 1 1    6    4   41 o  273.100   2.9660  878.052   19.065  853.330   24.090  919.494   31.190  269.197   3.8020  279.392   4.7430 -10.19476 6.078786 
1 1 1    6    4   42 o  230.253   3.2179  624.182   17.439  614.198   19.734  659.775   37.260  228.390   3.6711  236.561   6.6920 -8.171356 7.632819 
1 1 1    6    4   43 o  244.520   3.6238  704.018   20.856  684.454   35.250  714.554   25.869  240.969   6.2151  246.307   4.4623 -5.338348 7.651133 
1 1 1    6    4   44 o  396.189   4.0411  1848.62   37.683  1890.14   54.739  1811.22   51.954  400.452   5.8077  392.021   5.6307 8.431458 8.089124 
1 1 1    6    4   45 o  396.576   4.0860  1852.52   38.139  1771.21   72.164  1884.04   44.926  387.292   7.9165  399.869   4.7734 -12.57709 9.244301 
1 1 1    6    4   46 o  148.204   3.2384  258.669   11.296  236.094   21.082  267.761   13.379  141.449   6.3325  150.768   3.7703 -9.318817 7.369897 
1 1 1    6    4   47 o   80.524   3.8508   76.403   7.2983   84.123   10.762   69.830   9.9304   84.266   5.4557   76.733   5.5356 7.532906 7.772197 
1 1 1    6    4   48 o  134.804   3.7640  214.183   11.943  179.426   17.761  242.868   16.135  123.227   6.1236  143.480   4.7779 -20.25328 7.767036 
1 1 1    6    4   49 o   83.314   4.8246   82.222   9.4203   76.180   14.200   86.972   12.590   79.775   7.6565   85.504   6.3002 -5.728500 9.915415 
1 1 1    6    4   50 o   71.692   5.5785   61.180   9.3390   64.674   13.999   58.378   12.536   73.244   8.2649   69.641   7.7813 3.602837 11.35152 
1 1 1    6    4   51 o   76.444   4.6895   69.360   8.3967   69.349   11.108   69.376   12.827   76.188   6.2493   76.005   7.2583 0.1831131 9.577917 
1 1 1    6    4   52 o   49.559   6.6210   29.739   7.5299   33.533   9.8702   24.457   11.647   52.296   8.2958   44.026   11.210 8.270031 13.94573 
1 1 1    6    4   53 o   71.933   4.7794   61.589   8.0458   64.882   10.630   57.172   12.311   73.564   6.1970   68.652   7.7550 4.911118 9.926890 
1 1 1    6    4   54 o   13.355   6.5491 -13.7700   7.0120 -23.1276   9.1619  -0.5382   10.895   14.009   6.9781   24.223   10.460 -10.21490 12.57408 
1 1 1    6    4   55 o   92.816   4.1541  102.093   9.0750  109.719   12.365   93.190   13.360   95.817   5.5061   88.010   6.4957 7.807442 8.515337 
1 1 1    6    5    1 o  678.629   7.1172  5425.24  113.680  5448.79  198.143  5413.68  138.796  679.406   12.391  677.737   8.7010 1.669067 15.14075 
1 1 1    6    5    2 o  719.156   6.5069  6091.56  110.139  5632.53  194.324  6308.80  133.685  690.840   11.951  731.737   7.7621 -40.89685 14.25049 
1 1 1    6    5    3 o  640.372   6.7550  4830.31  101.813   0.0000   0.0000  4830.31  101.813  ?   ?   640.372   6.7550 0.000000 6.754960 
1 1 1    6    5    4 o  387.489   4.4427  1767.68   40.518   0.0000   0.0000  1767.68   40.518  ?   ?   387.489   4.4427 0.000000 4.442693 
1 1 1    6    5    5 o  625.314   5.7325  4604.62   84.371  4308.66  152.608  4734.91  101.252  604.396   10.728  634.017   6.7851 -29.62115 12.69343 
1 1 1    6    5    6 o  284.472   3.6272  952.589   24.286  919.184   40.633  971.154   30.292  279.371   6.1795  287.211   4.4811 -7.839844 7.633245 
1 1 1    6    5    7 o  242.251   3.3420  690.784   19.055  645.949   31.151  717.593   24.087  234.211   5.6508  246.893   4.1451 -12.68221 7.008134 
1 1 1    6    5    8 o  504.122   4.7647  2992.11   56.535  3070.18   82.809  2923.97   77.372  510.534   6.8914  498.249   6.5977 12.28574 9.540486 
1 1 1    6    5    9 f  203.417   5.4238  487.231   25.968  487.231   25.968   0.0000   0.0000  203.417   5.4238  ?   ?  0.000000 5.423759 
1 1 1    6    5   10 o  703.321   6.3819  5825.86  105.645  5904.11  152.408  5753.48  146.573  707.740   9.1493  698.683   8.9131 9.057861 12.77310 
1 1 1    6    5   11 o  181.426   2.6228  387.413   11.200  398.089   16.113  377.431   15.579  183.897   3.7226  179.062   3.6966 4.834717 5.246153 
1 1 1    6    5   12 o   82.345   2.8248   79.809   5.4748   80.140   7.6084   79.455   7.8841   82.509   3.9178   82.155   4.0773 0.3542404 5.654511 
1 1 1    6    5   13 o  326.181   3.4498  1252.37   26.485  1282.98   38.441  1224.71   36.541  330.105   4.9476  322.525   4.8136 7.579956 6.902896 
1 1 1    6    5   14 o  329.406   3.4792  1277.25   26.974  1290.49   38.591  1264.60   37.719  331.070   4.9525  327.735   4.8898 3.334839 6.959649 
1 1 1    6    5   15 f  520.888   6.9539  3195.92   85.255  3024.56  111.143  3440.88  132.885  506.549   9.3221  540.176   10.452 -33.62665 14.00517 
1 1 1    6    5   16 o  620.472   8.0862  4536.20  118.090  4620.86  171.350  4459.61  162.972  625.827   11.633  614.860   11.261 10.96716 16.19073 
1 1 1    6    5   17 o  330.339   7.0249  1285.40   54.619  1285.40   54.619   0.0000   0.0000  330.339   7.0249  ?   ?  0.000000 7.024909 
1 1 1    6    5   18 o  387.584   7.8297  1769.92   71.426  1769.92   71.426   0.0000   0.0000  387.584   7.8297  ?   ?  0.000000 7.829673 
1 1 1    6    5   19 o  373.506   4.3985  1642.38   38.668  1642.18   66.981  1642.48   47.356  373.343   7.6225  373.483   5.3872 -0.1397705 9.334028 
1 1 1    6    5   20 o  304.951   3.3569  1094.64   24.094  1036.68   32.135  1169.06   36.413  296.738   4.6011  315.106   4.9097 -18.36819 6.728680 
1 1 1    6    5   21 o  390.434   4.5600  1794.71   41.904  1703.85   68.128  1850.01   53.147  380.279   7.6117  396.356   5.6970 -16.07660 9.507514 
1 1 1    6    5   22 o  673.254   7.1152  5339.95  112.748  5269.89  191.740  5376.98  139.395  668.132   12.193  675.397   8.7688 -7.264709 15.01855 
1 1 1    6    5   23 o  560.563   5.2499  3700.23   69.266  3760.40  100.143  3645.05   95.908  564.921   7.5316  556.208   7.3260 8.713257 10.50695 
1 1 1    6    5   24 o  368.275   3.7876  1596.63   32.831  1583.39   46.042  1610.32   46.828  366.686   5.3348  369.789   5.3803 -3.102478 7.576734 
1 1 1    6    5   25 o  154.012   3.2097  279.211   11.635  315.548   21.796  264.729   13.760  163.685   5.6574  149.956   3.8985 13.72859 6.870539 
1 1 1    6    5   26 o  612.268   5.6698  4415.19   81.707  4644.65  123.939  4238.81  108.664  627.676   8.3893  599.710   7.6983 27.96613 11.38615 
1 1 1    6    5   27 o  269.001   3.6819  851.878   23.312  856.273   28.524  843.036   40.454  269.670   4.4940  267.504   6.4251 2.166412 7.840819 
1 1 1    6    5   28 o  124.634   2.8614  182.846   8.3938  197.519   12.094  169.212   11.659  129.525   3.9672  119.882   4.1319 9.642502 5.728130 
1 1 1    6    5   29 o  111.895   3.3896  147.394   8.9270  121.726   14.256  163.952   11.450  101.474   5.9956  118.004   4.1225 -16.52969 7.276078 
1 1 1    6    5   30 o  273.280   2.8512  879.096   18.339  819.308   27.336  928.030   24.731  263.780   4.4030  280.759   3.7425 -16.97879 5.778634 
1 1 1    6    5   31 o  383.791   3.1744  1733.94   28.675  1675.74   38.952  1802.80   42.368  377.244   4.3869  391.272   4.6006 -14.02844 6.356875 
1 1 1    6    5   32 o  348.465   2.9807  1429.39   24.447  1423.80   34.472  1435.05   34.675  347.737   4.2118  349.108   4.2199 -1.370697 5.962141 
1 1 1    6    5   33 o  104.609   2.5103  128.807   6.1807  105.017   8.5066  155.410   8.9955   94.444   3.8268  114.897   3.3264 -20.45281 5.070410 
1 1 1    6    5   34 o  306.706   2.7810  1107.30   20.075  1043.60   26.681  1190.42   30.479  297.723   3.8075  317.966   4.0726 -20.24365 5.575171 
1 1 1    6    5   35 o  268.356   2.8693  847.724   18.123  803.823   27.688  880.633   23.973  261.264   4.5026  273.490   3.7241 -12.22620 5.843174 
1 1 1    6    5   36 o   79.455   5.0312   74.658   9.3604  137.303   18.531   53.199   10.846  107.663   7.3568   66.814   7.0008 40.84946 10.15543 
1 1 1    6    5   37 o  154.346   3.0435  280.455   11.057  276.556   24.718  281.430   12.362  153.158   6.8567  154.608   3.3972 -1.449081 7.652190 
1 1 1    6    5   38 o   80.537   3.5130   76.372   6.6591   70.984   10.004   80.658   8.9228   77.418   5.5267   82.622   4.6067 -5.203918 7.194878 
1 1 1    6    5   39 o  301.921   3.4013  1073.31   24.171  1092.71   34.487  1054.57   33.886  304.560   4.8109  299.198   4.8119 5.361725 6.804354 
1 1 1    6    5   40 o   51.541   8.1337   32.115   9.5398   32.115   9.5398   0.0000   0.0000   51.541   8.1337  ?   ?  0.000000 8.133744 
1 1 1    6    5   41 f  335.064   3.6421  1321.97   28.723  1343.15   41.613  1302.71   39.696  337.632   5.2364  332.522   5.0720 5.109589 7.290100 
1 1 1    6    5   42 o  208.090   3.1688  509.812   15.520  487.394   21.371  534.829   22.576  203.419   4.4636  213.086   4.5014 -9.667267 6.339222 
1 1 1    6    5   43 o  309.987   2.8786  1131.29   21.002  1142.48   30.061  1120.61   29.356  311.453   4.1007  308.462   4.0434 2.991119 5.758901 
1 1 1    6    5   44 o  175.178   2.5576  361.269   10.545  359.226   15.014  363.258   14.815  174.650   3.6524  175.630   3.5838 -0.9797516 5.117063 
1 1 1    6    5   45 o  169.979   2.7309  340.191   10.926  298.980   15.851  377.495   15.081  159.297   4.2276  179.025   3.5790 -19.72836 5.539171 
1 1 1    6    5   46 o   50.091   5.3545   29.933   6.2151   28.157   8.6903   31.793   8.8921   48.164   7.9429   51.308   7.5925 -3.144737 10.98798 
1 1 1    6    5   47 o  192.583   2.5544  436.769   11.579  428.296   16.252  445.501   16.500  190.640   3.6220  194.433   3.6055 -3.792603 5.110685 
1 1 1    6    5   48 f   74.446   3.9065   65.536   6.8212   51.476   9.4560   80.789   9.8494   65.682   6.1896   82.556   5.0938 -16.87383 8.016107 
1 1 1    6    5   49 o  125.653   2.8300  186.061   8.3697  200.090   11.930  172.460   11.746  130.225   3.8921  120.881   4.1283 9.344467 5.673757 
1 1 1    6    5   50 o  101.577   3.3448  121.716   7.9968  112.235   11.672  130.105   10.979   97.252   5.1170  104.923   4.4456 -7.670776 6.778443 
1 1 1    6    5   51 o   63.665   4.7128   48.237   7.0119   58.433   10.439   39.856   9.4646   69.801   6.4265   57.384   7.1636 12.41726 9.623776 
1 1 1    6    5   52 o   64.814   4.8576   50.071   7.3563   50.005   10.796   50.128   10.051   64.274   7.2637   64.481   6.7214 -0.2076263 9.896405 
1 1 1    6    5   53 o   39.850   8.3175   19.824   7.5493  -2.4383   12.484   32.658   9.4789   24.967   10.981   51.506   8.0853 -26.53894 13.63672 
1 1 1    6    5   54 o  109.891   3.7602  142.934   9.7258  118.385   16.313  156.472   12.114   99.067   7.0421  114.839   4.4819 -15.77253 8.347335 
1 1 1    6    5   55 o   66.070   5.2054   52.325   8.0292   46.928   10.732   59.188   12.101   61.926   7.5169   69.647   7.5005 -7.720894 10.61891 
1 1 1    6    6    0 o  747.385   13.496  6585.26  237.225  6585.26  237.225  6585.26  237.225  747.385   13.496  747.385   13.496 0.000000 0.000000 
1 1 1    6    6    1 o  990.330   12.430 11562.86  289.639 11562.86  289.639 11562.86  289.639  990.330   12.430  990.330   12.430 0.000000 0.000000 
1 1 1    6    6    2 o  323.514   6.8133  1233.83   51.827  1233.83   51.827  1233.83   51.827  323.514   6.8133  323.514   6.8133 -0.000000 0.000000 
1 1 1    6    6    3 o  183.737   5.2089  398.341   22.485  398.341   22.485  398.341   22.485  183.737   5.2089  183.737   5.2089 0.000000 0.000000 
1 1 1    6    6    4 f  446.312   8.6300  2348.34   90.579  2348.34   90.579  2348.34   90.579  446.312   8.6300  446.312   8.6300 -0.000000 0.000000 
1 1 1    6    6    5 o  258.671   4.2376  788.190   25.784  788.190   25.784  788.190   25.784  258.671   4.2376  258.671   4.2376 -0.000000 0.000000 
1 1 1    6    6    6 o  1043.29   13.081 12834.67  321.101 12834.67  321.101 12834.67  321.101  1043.29   13.081  1043.29   13.081 0.000000 0.000000 
1 1 1    6    6    7 o  333.319   4.9473  1308.64   38.793  1308.64   38.793  1308.64   38.793  333.319   4.9473  333.319   4.9473 0.000000 0.000000 
1 1 1    6    6    8 o  220.223   3.9698  571.380   20.562  571.380   20.562  571.380   20.562  220.223   3.9698  220.223   3.9698 0.000000 0.000000 
1 1 1    6    6    9 o   95.845   3.8158  108.635   8.5770  108.635   8.5770  108.635   8.5770   95.845   3.8158   95.845   3.8158 0.000000 0.000000 
1 1 1    6    6   10 o  110.110   3.7239  143.189   9.6258  143.189   9.6258  143.189   9.6258  110.110   3.7239  110.110   3.7239 0.000000 0.000000 
1 1 1    6    6   12 o  514.671   9.7431  3123.44  117.929  3123.44  117.929  3123.44  117.929  514.671   9.7431  514.671   9.7431 0.000000 0.000000 
1 1 1    6    6   13 o  396.137   7.9357  1850.10   73.924  1850.10   73.924  1850.10   73.924  396.137   7.9357  396.137   7.9357 -0.000000 0.000000 
1 1 1    6    6   14 o   41.838   11.837   24.989   10.095   24.989   10.095   24.989   10.095   41.838   11.837   41.838   11.837 -0.000000 0.000000 
1 1 1    6    6   15 o  197.277   5.5296  459.224   25.630  459.224   25.630  459.224   25.630  197.277   5.5296  197.277   5.5296 -0.000000 0.000000 
1 1 1    6    6   16 o  410.737   5.7713  1987.26   55.769  1987.26   55.769  1987.26   55.769  410.737   5.7713  410.737   5.7713 -0.000000 0.000000 
1 1 1    6    6   17 o  176.471   3.8424  367.071   15.942  367.071   15.942  367.071   15.942  176.471   3.8424  176.471   3.8424 0.000000 0.000000 
1 1 1    6    6   18 o  416.703   5.8509  2045.50   57.359  2045.50   57.359  2045.50   57.359  416.703   5.8509  416.703   5.8509 -0.000000 0.000000 
1 1 1    6    6   19 o  875.815   11.097  9044.95  228.675  9044.95  228.675  9044.95  228.675  875.815   11.097  875.815   11.097 0.000000 0.000000 
1 1 1    6    6   20 o  609.741   7.9958  4381.21  114.706  4381.21  114.706  4381.21  114.706  609.741   7.9958  609.741   7.9958 0.000000 0.000000 
1 1 1    6    6   21 o   58.374   6.2842   41.499   8.3810   41.499   8.3810   41.499   8.3810   58.374   6.2842   58.374   6.2842 0.000000 0.000000 
1 1 1    6    6   22 o  602.571   11.220  4285.58  159.000  4285.58  159.000  4285.58  159.000  602.571   11.220  602.571   11.220 -0.000000 0.000000 
1 1 1    6    6   23 o  267.369   4.4749  842.259   28.143  842.259   28.143  842.259   28.143  267.369   4.4749  267.369   4.4749 0.000000 0.000000 
1 1 1    6    6   24 o  323.272   4.9453  1231.25   37.608  1231.25   37.608  1231.25   37.608  323.272   4.9453  323.272   4.9453 0.000000 0.000000 
1 1 1    6    6   25 o   30.358   11.302   14.592   7.5136   14.592   7.5136   14.592   7.5136   30.358   11.302   30.358   11.302 0.000000 0.000000 
1 1 1    6    6   26 o  551.231   7.3430  3581.83   95.231  3581.83   95.231  3581.83   95.231  551.231   7.3430  551.231   7.3430 -0.000000 0.000000 
1 1 1    6    6   27 o  193.968   4.1047  443.534   18.721  443.534   18.721  443.534   18.721  193.968   4.1047  193.968   4.1047 0.000000 0.000000 
1 1 1    6    6   28 o   97.525   4.5111  112.702   10.304  112.702   10.304  112.702   10.304   97.525   4.5111   97.525   4.5111 -0.000000 0.000000 
1 1 1    6    6   29 o  659.618   12.165  5145.61  188.720  5145.61  188.720  5145.61  188.720  659.618   12.165  659.618   12.165 0.000000 0.000000 
1 1 1    6    6   30 o  192.061   4.1356  434.918   18.675  434.918   18.675  434.918   18.675  192.061   4.1356  192.061   4.1356 0.000000 0.000000 
1 1 1    6    6   31 o  532.129   10.167  3346.27  127.229  3346.27  127.229  3346.27  127.229  532.129   10.167  532.129   10.167 0.000000 0.000000 
1 1 1    6    6   32 o  455.270   6.3231  2443.72   67.726  2443.72   67.726  2443.72   67.726  455.270   6.3231  455.270   6.3231 -0.000000 0.000000 
1 1 1    6    6   33 o  521.812   5.7282  3209.13   70.333  3209.13   70.333  3209.13   70.333  521.812   5.7282  521.812   5.7282 -0.000000 0.000000 
1 1 1    6    6   34 o  282.614   3.7660  940.950   25.041  940.950   25.041  940.950   25.041  282.614   3.7660  282.614   3.7660 0.000000 0.000000 
1 1 1    6    6   35 o   15.074   9.3536   1.7908   6.6373   1.7908   6.6373   1.7908   6.6373   15.074   9.3536   15.074   9.3536 0.000000 0.000000 
1 1 1    6    6   36 o  343.785   5.1206  1393.64   41.413  1393.64   41.413  1393.64   41.413  343.785   5.1206  343.785   5.1206 -0.000000 0.000000 
1 1 1    6    6   37 o  195.258   4.0563  449.687   18.624  449.687   18.624  449.687   18.624  195.258   4.0563  195.258   4.0563 0.000000 0.000000 
1 1 1    6    6   38 o  245.798   4.4199  712.601   25.551  712.601   25.551  712.601   25.551  245.798   4.4199  245.798   4.4199 0.000000 0.000000 
1 1 1    6    6   39 o   51.138   9.0807   33.684   9.9021   33.684   9.9021   33.684   9.9021   51.138   9.0807   51.138   9.0807 0.000000 0.000000 
1 1 1    6    6   40 o  351.211   5.2323  1455.54   43.230  1455.54   43.230  1455.54   43.230  351.211   5.2323  351.211   5.2323 0.000000 0.000000 
1 1 1    6    6   41 o   20.216   11.346   6.5234   8.1505   6.5234   8.1505   6.5234   8.1505   20.216   11.346   20.216   11.346 -0.000000 0.000000 
1 1 1    6    6   42 o   29.679   13.825   15.367   10.740   15.367   10.740   15.367   10.740   29.679   13.825   29.679   13.825 -0.000000 0.000000 
1 1 1    6    6   43 o   16.587   10.410   1.7608   8.4616   1.7608   8.4616   1.7608   8.4616   16.587   10.410   16.587   10.410 0.000000 0.000000 
1 1 1    6    6   44 o  192.239   3.5851  436.145   16.209  436.145   16.209  436.145   16.209  192.239   3.5851  192.239   3.5851 -0.000000 0.000000 
1 1 1    6    6   45 o  158.870   3.6623  298.248   13.678  298.248   13.678  298.248   13.678  158.870   3.6623  158.870   3.6623 0.000000 0.000000 
1 1 1    6    6   46 o  342.831   4.3324  1390.43   34.946  1390.43   34.946  1390.43   34.946  342.831   4.3324  342.831   4.3324 0.000000 0.000000 
1 1 1    6    6   47 f   89.935   4.8642   96.794   10.228   96.794   10.228   96.794   10.228   89.935   4.8642   89.935   4.8642 0.000000 0.000000 
1 1 1    6    6   48 o  105.109   4.3672  131.870   10.762  131.870   10.762  131.870   10.762  105.109   4.3672  105.109   4.3672 -0.000000 0.000000 
1 1 1    6    6   49 o   12.934   8.8060  -3.8770   8.2162  -3.8770   8.2162  -3.8770   8.2162   12.934   8.8060   12.934   8.8060 -0.000000 0.000000 
1 1 1    6    6   50 o   20.874   11.579   8.2924   8.3733   8.2924   8.3733   8.2924   8.3733   20.874   11.579   20.874   11.579 -0.000000 0.000000 
1 1 1    6    6   51 o   7.8498   5.8061 -27.1672   8.4850 -27.1672   8.4850 -27.1672   8.4850   7.8498   5.8061   7.8498   5.8061 -0.000000 0.000000 
1 1 1    6    6   52 f  105.921   4.6544  136.848   11.553  136.848   11.553  136.848   11.553  105.921   4.6544  105.921   4.6544 0.000000 0.000000 
1 1 1    6    6   53 o  121.488   4.4398  180.460   12.657  180.460   12.657  180.460   12.657  121.488   4.4398  121.488   4.4398 0.000000 0.000000 
1 1 1    6    6   54 o   17.494   10.917   6.0328   9.1711   6.0328   9.1711   6.0328   9.1711   17.494   10.917   17.494   10.917 -0.000000 0.000000 
1 1 1    7    0    3 o  712.019   12.902  5978.88  216.054  5978.88  216.054  5978.88  216.054  712.019   12.902  712.019   12.902 -0.000000 0.000000 
1 1 1    7    0    4 o  283.514   6.1835  947.550   41.219  947.550   41.219  947.550   41.219  283.514   6.1835  283.514   6.1835 0.000000 0.000000 
1 1 1    7    0    5 o  325.069   6.7530  1245.59   51.618  1245.59   51.618  1245.59   51.618  325.069   6.7530  325.069   6.7530 0.000000 0.000000 
1 1 1    7    0    6 o  555.530   10.300  3638.63  134.577  3638.63  134.577  3638.63  134.577  555.530   10.300  555.530   10.300 -0.000000 0.000000 
1 1 1    7    0    8 o  425.301   8.2209  2132.26   82.223  2132.26   82.223  2132.26   82.223  425.301   8.2209  425.301   8.2209 -0.000000 0.000000 
1 1 1    7    0    9 o  306.648   6.4560  1108.48   46.549  1108.48   46.549  1108.48   46.549  306.648   6.4560  306.648   6.4560 -0.000000 0.000000 
1 1 1    7    0   10 o  499.812   9.3811  2945.21  110.271  2945.21  110.271  2945.21  110.271  499.812   9.3811  499.812   9.3811 -0.000000 0.000000 
1 1 1    7    0   12 o  592.344   10.872  4137.62  151.457  4137.62  151.457  4137.62  151.457  592.344   10.872  592.344   10.872 -0.000000 0.000000 
1 1 1    7    0   13 o  412.261   7.9819  2003.51   77.385  2003.51   77.385  2003.51   77.385  412.261   7.9819  412.261   7.9819 0.000000 0.000000 
1 1 1    7    0   14 o  664.090   12.062  5201.95  188.400  5201.95  188.400  5201.95  188.400  664.090   12.062  664.090   12.062 0.000000 0.000000 
1 1 1    7    0   15 o  172.686   4.7159  351.795   19.135  351.795   19.135  351.795   19.135  172.686   4.7159  172.686   4.7159 0.000000 0.000000 
1 1 1    7    0   16 o  438.605   8.3805  2267.89   86.444  2267.89   86.444  2267.89   86.444  438.605   8.3805  438.605   8.3805 0.000000 0.000000 
1 1 1    7    0   17 o  117.398   4.2127  162.848   11.606  162.848   11.606  162.848   11.606  117.398   4.2127  117.398   4.2127 0.000000 0.000000 
1 1 1    7    0   18 o  558.701   10.336  3681.08  135.818  3681.08  135.818  3681.08  135.818  558.701   10.336  558.701   10.336 -0.000000 0.000000 
1 1 1    7    0   19 o   72.331   3.9801   62.137   6.7290   62.137   6.7290   62.137   6.7290   72.331   3.9801   72.331   3.9801 -0.000000 0.000000 
1 1 1    7    0   21 o  153.754   5.6803  279.446   20.493  279.446   20.493  279.446   20.493  153.754   5.6803  153.754   5.6803 0.000000 0.000000 
1 1 1    7    0   22 o  331.589   4.9763  1295.21   38.818  1295.21   38.818  1295.21   38.818  331.589   4.9763  331.589   4.9763 0.000000 0.000000 
1 1 1    7    0   23 o  512.840   9.8086  3102.34  118.297  3102.34  118.297  3102.34  118.297  512.840   9.8086  512.840   9.8086 -0.000000 0.000000 
1 1 1    7    0   24 o  381.298   5.4767  1712.76   49.128  1712.76   49.128  1712.76   49.128  381.298   5.4767  381.298   5.4767 0.000000 0.000000 
1 1 1    7    0   25 o  226.917   6.0728  607.606   32.382  607.606   32.382  607.606   32.382  226.917   6.0728  226.917   6.0728 0.000000 0.000000 
1 1 1    7    0   26 o  563.191   7.4545  3738.13   98.776  3738.13   98.776  3738.13   98.776  563.191   7.4545  563.191   7.4545 -0.000000 0.000000 
1 1 1    7    0   27 o  506.508   6.8268  3023.36   81.353  3023.36   81.353  3023.36   81.353  506.508   6.8268  506.508   6.8268 0.000000 0.000000 
1 1 1    7    0   28 o  324.412   4.9782  1240.02   37.992  1240.02   37.992  1240.02   37.992  324.412   4.9782  324.412   4.9782 -0.000000 0.000000 
1 1 1    7    0   29 o  136.878   6.6039  222.231   21.163  222.231   21.163  222.231   21.163  136.878   6.6039  136.878   6.6039 -0.000000 0.000000 
1 1 1    7    0   30 o  512.958   9.8734  3107.19  119.105  3107.19  119.105  3107.19  119.105  512.958   9.8734  512.958   9.8734 0.000000 0.000000 
1 1 1    7    0   31 o   80.931   8.6947   79.859   16.079   79.859   16.079   79.859   16.079   80.931   8.6947   80.931   8.6947 -0.000000 0.000000 
1 1 1    7    0   32 o  734.449   9.4567  6366.95  163.413  6366.95  163.413  6366.95  163.413  734.449   9.4567  734.449   9.4567 -0.000000 0.000000 
1 1 1    7    0   33 o  342.773   5.1997  1384.76   41.928  1384.76   41.928  1384.76   41.928  342.773   5.1997  342.773   5.1997 -0.000000 0.000000 
1 1 1    7    0   34 o  214.738   6.4847  544.858   32.708  544.858   32.708  544.858   32.708  214.738   6.4847  214.738   6.4847 -0.000000 0.000000 
1 1 1    7    0   35 o   27.067   13.311   12.753   10.112   12.753   10.112   12.753   10.112   27.067   13.311   27.067   13.311 0.000000 0.000000 
1 1 1    7    0   36 o   59.545   4.0731   42.334   5.6471   42.334   5.6471   42.334   5.6471   59.545   4.0731   59.545   4.0731 -0.000000 0.000000 
1 1 1    7    0   37 o   85.697   3.6503   86.946   7.3325   86.946   7.3325   86.946   7.3325   85.697   3.6503   85.697   3.6503 0.000000 0.000000 
1 1 1    7    0   38 o   72.915   7.2510   64.564   12.162   64.564   12.162   64.564   12.162   72.915   7.2510   72.915   7.2510 0.000000 0.000000 
1 1 1    7    0   39 o  114.997   3.1847  156.081   8.6050  156.081   8.6050  156.081   8.6050  114.997   3.1847  114.997   3.1847 0.000000 0.000000 
1 1 1    7    0   40 o  403.593   4.6544  1920.44   44.200  1920.44   44.200  1920.44   44.200  403.593   4.6544  403.593   4.6544 -0.000000 0.000000 
1 1 1    7    0   41 f   38.572   6.9239   19.161   5.6833   19.161   5.6833   19.161   5.6833   38.572   6.9239   38.572   6.9239 -0.000000 0.000000 
1 1 1    7    0   42 o  342.504   5.3218  1384.49   42.878  1384.49   42.878  1384.49   42.878  342.504   5.3218  342.504   5.3218 0.000000 0.000000 
1 1 1    7    0   43 o  141.826   2.9917  237.205   9.9765  237.205   9.9765  237.205   9.9765  141.826   2.9917  141.826   2.9917 0.000000 0.000000 
1 1 1    7    0   44 o   61.876   4.7014   45.925   6.7560   45.925   6.7560   45.925   6.7560   61.876   4.7014   61.876   4.7014 -0.000000 0.000000 
1 1 1    7    0   45 o  188.987   3.4618  421.344   15.387  421.344   15.387  421.344   15.387  188.987   3.4618  188.987   3.4618 0.000000 0.000000 
1 1 1    7    0   46 o  111.675   4.1459  147.774   10.863  147.774   10.863  147.774   10.863  111.675   4.1459  111.675   4.1459 -0.000000 0.000000 
1 1 1    7    0   47 o  205.938   3.0021  500.392   14.545  500.392   14.545  500.392   14.545  205.938   3.0021  205.938   3.0021 0.000000 0.000000 
1 1 1    7    0   48 o   19.152   9.8658   6.5054   5.6887   6.5054   5.6887   6.5054   5.6887   19.152   9.8658   19.152   9.8658 0.000000 0.000000 
1 1 1    7    0   49 o  173.788   2.9490  357.014   12.055  357.014   12.055  357.014   12.055  173.788   2.9490  173.788   2.9490 0.000000 0.000000 
1 1 1    7    0   50 o   13.193   8.3499   1.0900   5.5741   1.0900   5.5741   1.0900   5.5741   13.193   8.3499   13.193   8.3499 -0.000000 0.000000 
1 1 1    7    0   51 o   84.822   4.7479   86.938   9.4109   86.938   9.4109   86.938   9.4109   84.822   4.7479   84.822   4.7479 -0.000000 0.000000 
1 1 1    7    0   52 o  142.050   3.8646  241.650   12.899  241.650   12.899  241.650   12.899  142.050   3.8646  142.050   3.8646 -0.000000 0.000000 
1 1 1    7    0   53 o  116.123   3.2262  161.232   8.8024  161.232   8.8024  161.232   8.8024  116.123   3.2262  116.123   3.2262 0.000000 0.000000 
1 1 1    7    0   54 o   12.239   7.9631   0.5630   5.5305   0.5630   5.5305   0.5630   5.5305   12.239   7.9631   12.239   7.9631 -0.000000 0.000000 
1 1 1    7    0   55 o   75.046   4.3052   69.441   7.5472   69.441   7.5472   69.441   7.5472   75.046   4.3052   75.046   4.3052 -0.000000 0.000000 
1 1 1    7    1    0 o  513.427   6.8188  3104.83   82.368  3104.83   82.368  3104.83   82.368  513.427   6.8188  513.427   6.8188 -0.000000 0.000000 
1 1 1    7    1    1 o  675.625   6.1437  5375.01   97.696  5031.45  124.221  5932.09  158.182  653.539   8.0756  709.492   9.4724 -55.95300 12.44761 
1 1 1    7    1    2 o  166.071   2.8722  324.607   11.227  317.034   19.418  328.410   13.760  164.100   5.0274  167.036   3.4999 -2.935379 6.125640 
1 1 1    7    1    3 o  361.883   4.2283  1541.62   36.015  1641.65   67.333  1501.53   42.625  373.319   7.6631  357.125   5.0710 16.19388 9.189022 
1 1 1    7    1    4 o  333.977   4.0543  1313.00   31.870  1577.21   47.029  1088.64   43.338  366.000   5.4593  304.056   6.0558 61.94443 8.153334 
1 1 1    7    1    5 o  364.933   4.2511  1567.75   36.514  1554.02   44.184  1597.33   64.851  363.305   5.1671  368.241   7.4824 -4.935486 9.093090 
1 1 1    7    1    6 o  468.726   4.4707  2586.47   49.322  2763.28   76.007  2457.85   64.823  484.380   6.6668  456.859   6.0284 27.52094 8.988223 
1 1 1    7    1    7 o  375.423   5.3057  1659.50   46.883   0.0000   0.0000  1659.50   46.883  ?   ?   375.423   5.3057 0.000000 5.305741 
1 1 1    7    1    8 o  407.730   4.5994  1957.17   44.138  1965.47   76.498  1953.04   54.041  408.435   7.9576  407.259   5.6378 1.176514 9.752308 
1 1 1    7    1    9 o  731.411   7.6178  6302.31  131.140  6055.60  213.130  6452.62  166.360  716.288   12.642  739.858   9.5533 -23.57007 15.84558 
1 1 1    7    1   10 o  958.239   9.8251 10824.75  221.593 10868.24  385.422 10803.28  270.830  958.482   17.085  956.875   12.025 1.606689 20.89241 
1 1 1    7    1   11 o  400.840   4.5425  1891.55   42.856  1766.87   67.249  1976.81   55.610  387.288   7.3775  409.729   5.7665 -22.44077 9.363747 
1 1 1    7    1   12 f  279.898   4.3684  922.279   28.779   0.0000   0.0000  922.279   28.779  ?   ?   279.898   4.3684 0.000000 4.368397 
1 1 1    7    1   13 o  576.172   6.1422  3909.37   83.295  3628.80  128.212  4114.27  109.568  554.828   9.8181  590.953   7.8774 -36.12555 12.58760 
1 1 1    7    1   14 o  285.256   4.4162  957.924   29.650   0.0000   0.0000  957.924   29.650  ?   ?   285.256   4.4162 0.000000 4.416190 
1 1 1    7    1   15 o  686.703   7.1933  5554.44  116.264  5933.19  220.426  5408.45  136.848  708.983   13.209  677.491   8.5820 31.49182 15.75239 
1 1 1    7    1   16 o  560.811   5.9993  3703.53   79.189  3397.96  119.512  3942.68  105.730  536.933   9.4568  578.515   7.7649 -41.58209 12.23622 
1 1 1    7    1   17 o  428.939   5.8934  2166.54   59.499   0.0000   0.0000  2166.54   59.499  ?   ?   428.939   5.8934 0.000000 5.893444 
1 1 1    7    1   18 o  329.827   3.9765  1280.58   30.869   0.0000   0.0000  1280.58   30.869  ?   ?   329.827   3.9765 0.000000 3.976462 
1 1 1    7    1   19 o  354.207   7.0710  1477.76   58.950   0.0000   0.0000  1477.76   58.950  ?   ?   354.207   7.0710 0.000000 7.071047 
1 1 1    7    1   20 o  533.163   7.0494  3348.22   88.462   0.0000   0.0000  3348.22   88.462  ?   ?   533.163   7.0494 0.000000 7.049376 
1 1 1    7    1   21 o  860.598   10.904  8734.55  220.861   0.0000   0.0000  8734.55  220.861  ?   ?   860.598   10.904 0.000000 10.90364 
1 1 1    7    1   22 o  290.937   4.5964  996.511   31.474   0.0000   0.0000  996.511   31.474  ?   ?   290.937   4.5964 0.000000 4.596351 
1 1 1    7    1   23 o  749.990   9.6023  6631.15  169.502   0.0000   0.0000  6631.15  169.502  ?   ?   749.990   9.6023 0.000000 9.602253 
1 1 1    7    1   24 o  279.341   6.4906  919.073   42.674   0.0000   0.0000  919.073   42.674  ?   ?   279.341   6.4906 0.000000 6.490585 
1 1 1    7    1   25 o  623.576   6.6385  4580.28   97.434  4233.46  148.841  4840.34  128.887  599.084   10.556  640.841   8.5450 -41.75763 13.58088 
1 1 1    7    1   26 o  252.132   6.2229  748.751   36.929   0.0000   0.0000  748.751   36.929  ?   ?   252.132   6.2229 0.000000 6.222921 
1 1 1    7    1   27 o  478.817   6.5049  2700.68   73.308  2624.50   99.019  2793.07  109.052  471.816   8.9166  486.671   9.5204 -14.85489 13.04392 
1 1 1    7    1   28 o  604.315   6.4591  4302.04   91.872  4408.42  164.079  4253.46  110.883  611.098   11.408  600.752   7.8420 10.34656 13.84307 
1 1 1    7    1   29 f  217.213   6.0718  555.761   31.042   0.0000   0.0000  555.761   31.042  ?   ?   217.213   6.0718 0.000000 6.071815 
1 1 1    7    1   30 o  620.170   6.6134  4531.38   96.534  4744.23  177.663  4442.21  114.990  633.761   11.910  613.881   7.9585 19.88013 14.32458 
1 1 1    7    1   31 o  320.776   4.0155  1211.45   30.317  1122.99   47.615  1271.77   39.317  308.732   6.5526  328.621   5.0833 -19.88968 8.293154 
1 1 1    7    1   32 o  290.015   3.7496  990.200   25.594   0.0000   0.0000  990.200   25.594  ?   ?   290.015   3.7496 0.000000 3.749558 
1 1 1    7    1   33 o  161.028   2.6848  305.215   10.176  284.001   19.372  313.298   11.958  155.287   5.3003  163.141   3.1142 -7.854111 6.147526 
1 1 1    7    1   34 o  101.653   2.8923  121.635   6.9201  133.105   14.055  117.965   7.9505  106.154   5.6456  100.104   3.3744 6.049797 6.577238 
1 1 1    7    1   35 o  249.821   2.7451  734.629   16.141  703.754   24.633  757.863   21.368  244.478   4.2808  253.722   3.5782 -9.244186 5.579323 
1 1 1    7    1   36 o  442.527   3.8762  2305.63   40.373  2374.44   66.111  2264.71   50.984  448.921   6.2568  438.521   4.9396 10.40015 7.971696 
1 1 1    7    1   37 o  207.947   2.6089  509.001   12.769  506.403   20.152  510.744   16.505  207.382   4.1286  208.288   3.3668 -0.9061127 5.327305 
1 1 1    7    1   38 o  321.819   3.1763  1219.26   24.059  1158.32   36.749  1264.98   31.829  313.591   4.9789  327.757   4.1260 -14.16522 6.466265 
1 1 1    7    1   39 o  506.314   4.8131  3019.58   57.357  3002.55   80.707  3036.95   81.530  504.659   6.7947  507.537   6.8250 -2.878387 9.630573 
1 1 1    7    1   40 o  184.491   2.8755  400.693   12.486  448.378   19.296  366.342   16.377  195.123   4.2015  176.379   3.9450 18.74362 5.763342 
1 1 1    7    1   41 o  317.274   2.8964  1185.05   21.629  1164.90   30.382  1205.74   30.798  314.512   4.1042  319.978   4.0894 -5.466400 5.793755 
1 1 1    7    1   42 o  206.109   2.4982  500.057   12.119  520.903   17.956  482.614   16.425  210.332   3.6270  202.459   3.4468 7.872620 5.003572 
1 1 1    7    1   43 o   81.514   3.9082   78.245   7.4982   69.010   13.430   82.428   9.0381   76.110   7.5983   83.527   4.6152 -7.417267 8.890167 
1 1 1    7    1   44 o  411.255   3.4090  1991.43   32.998  1949.32   45.623  2037.63   47.785  406.783   4.7651  415.884   4.8817 -9.101227 6.821856 
1 1 1    7    1   45 o  121.511   2.4374  173.812   6.9710  186.585   9.0391  155.066   10.950  125.885   3.0507  114.740   4.0548 11.14529 5.074286 
1 1 1    7    1   46 o  156.744   2.2902  289.230   8.4491  292.470   10.972  284.509   13.243  157.602   2.9579  155.420   3.6203 2.181717 4.675011 
1 1 1    7    1   47 o   74.446   3.0946   65.274   5.4224   66.747   6.7359   62.561   9.1396   75.170   3.8198   72.627   5.3850 2.542404 6.602171 
1 1 1    7    1   48 o  193.149   2.5442  439.331   11.566  435.289   16.462  443.272   16.255  192.192   3.6391  193.952   3.5607 -1.759903 5.091347 
1 1 1    7    1   49 o  133.555   2.3678  210.066   7.4430  233.873   9.8964  179.064   11.293  140.889   2.9844  123.229   3.8937 17.66029 4.905833 
1 1 1    7    1   50 o  151.022   2.7965  268.764   9.9405  246.633   15.354  284.732   13.043  144.517   4.5141  155.379   3.5664 -10.86208 5.752900 
1 1 1    7    1   51 o   85.984   3.8141   87.275   7.7189   59.660   14.322   98.581   9.1638   70.088   8.8809   91.349   4.2621 -21.26157 9.850697 
1 1 1    7    1   52 o   21.328   7.5434   4.7437   4.7297  -2.9043   7.8131   9.1674   5.9421   19.189   8.5504   27.586   8.3984 -8.396969 11.98508 
1 1 1    7    1   53 o   68.659   3.3369   55.662   5.3925   60.067   7.9881   51.974   7.3092   71.038   4.8058   66.069   4.7316 4.969475 6.744205 
1 1 1    7    1   54 o   46.998   4.3515   26.383   4.7589   38.343   7.3567   17.777   6.2404   56.506   5.6054   37.919   7.2564 18.58669 9.169327 
1 1 1    7    1   55 o   59.515   3.3067   41.991   4.6137   46.460   6.4322   37.255   6.6213   62.442   4.4049   55.753   5.1023 6.688702 6.740650 
1 1 1    7    2    1 o  215.809   2.7187  548.164   13.810  657.608   22.574  482.714   17.457  236.355   4.0579  202.506   3.6626 33.84918 5.466346 
1 1 1    7    2    2 o  562.662   5.2150  3727.47   69.064  3834.38  101.633  3635.75   94.139  570.526   7.5685  555.578   7.1991 14.94781 10.44556 
1 1 1    7    2    3 o  496.626   5.4175  2904.02   63.325  2733.90  100.784  3014.99   81.399  481.651   8.8902  505.949   6.8354 -24.29840 11.21427 
1 1 1    7    2    4 o  222.424   3.1921  582.315   16.711  507.525   25.965  635.205   21.835  207.616   5.3134  232.294   3.9936 -24.67732 6.646883 
1 1 1    7    2    5 o  579.051   6.1845  3948.68   84.289  4130.62  109.734  3686.85  131.638  592.113   7.8739  559.209   10.001 32.90369 12.72898 
1 1 1    7    2    6 o  297.301   3.7027  1040.45   25.910  1036.55   31.525  1048.55   45.483  296.726   4.5139  298.378   6.4764 -1.652161 7.894241 
1 1 1    7    2    7 o  240.302   3.4077  679.711   19.273  514.992   25.815  887.164   28.971  209.137   5.2444  274.513   4.4839 -65.37573 6.899889 
1 1 1    7    2    8 o  385.345   3.8455  1747.98   34.878  1602.46   43.827  1999.28   57.596  368.921   5.0473  412.037   5.9389 -43.11606 7.794016 
1 1 1    7    2    9 o  776.844   6.9837  7108.43  127.692  7258.77  186.528  6975.84  175.173  784.631   10.100  769.247   9.6751 15.38367 13.98650 
1 1 1    7    2   10 o  519.928   5.6620  3183.14   69.288  2825.60  100.219  3510.53   95.901  489.665   8.6957  545.894   7.4639 -56.22940 11.45971 
1 1 1    7    2   11 o  338.490   3.5013  1348.66   27.894  1277.97   37.002  1441.72   42.454  329.467   4.7717  349.928   5.1546 -20.46033 7.024178 
1 1 1    7    2   12 o  238.710   3.3054  670.723   18.571  723.984   35.125  650.057   21.880  247.951   6.0187  234.994   3.9558 12.95702 7.202325 
1 1 1    7    2   13 o  146.424   2.4875  252.341   8.5729  391.626   15.264  188.162   10.361  182.402   3.5555  126.433   3.4819 55.96852 4.976436 
1 1 1    7    2   14 o  283.990   3.6446  949.343   24.361  857.051   38.596  1010.46   31.409  269.776   6.0784  292.970   4.5549 -23.19342 7.595704 
1 1 1    7    2   15 o  382.223   4.4233  1719.88   39.793  1646.55   65.934  1761.89   49.908  373.866   7.4928  386.827   5.4816 -12.96152 9.283837 
1 1 1    7    2   16 o  716.125   6.4939  6039.68  109.456  6315.33  234.443  5962.85  123.775  731.370   13.619  711.478   7.3914 19.89166 15.49569 
1 1 1    7    2   17 o  474.336   5.2344  2649.09   58.439   0.0000   0.0000  2649.09   58.439  ?   ?   474.336   5.2344 0.000000 5.234440 
1 1 1    7    2   18 o   52.939   3.7792   33.157   4.6779   50.866   12.093   30.041   5.0728   65.214   8.0495   50.331   4.3242 14.88383 9.137447 
1 1 1    7    2   19 o  614.426   6.5340  4446.17   94.492  4833.54  184.023  4307.46  110.117  640.027   12.216  604.674   7.7373 35.35303 14.46009 
1 1 1    7    2   20 o  411.655   4.0732  1994.86   39.466  1812.08   70.544  2078.13   47.614  392.195   7.6420  420.133   4.8151 -27.93869 9.032494 
1 1 1    7    2   21 o  522.171   4.9265  3210.23   60.547  3123.70  117.274  3241.68   70.698  514.755   9.6796  524.681   5.7249 -9.926270 11.24583 
1 1 1    7    2   22 o  204.868   3.1745  494.022   15.307  474.626   27.642  502.601   18.383  200.759   5.8498  206.630   3.7798 -5.870972 6.964760 
1 1 1    7    2   23 o  312.595   6.8739  1151.03   50.574   0.0000   0.0000  1151.03   50.574  ?   ?   312.595   6.8739 0.000000 6.873882 
1 1 1    7    2   24 o  666.284   12.244  5240.58  192.006   0.0000   0.0000  5240.58  192.006  ?   ?   666.284   12.244 0.000000 12.24357 
1 1 1    7    2   25 o  113.147   3.2466  150.695   8.6460   0.0000   0.0000  150.695   8.6460  ?   ?   113.147   3.2466 0.000000 3.246573 
1 1 1    7    2   26 o  339.483   3.5320  1356.68   28.222  1428.55   59.534  1335.84   32.052  348.202   7.2643  336.852   4.0426 11.34940 8.313382 
1 1 1    7    2   27 o  249.376   2.6507  731.975   15.558  643.220   21.724  825.443   22.293  233.745   3.9486  264.801   3.5769 -31.05647 5.327813 
1 1 1    7    2   28 o  414.547   3.6513  2023.06   35.626  1983.59   54.835  2051.88   46.864  410.388   5.6770  417.442   4.7697 -7.054016 7.414728 
1 1 1    7    2   29 o  213.367   2.5112  535.846   12.611  598.790   21.614  503.359   15.528  225.520   4.0720  206.787   3.1904 18.73314 5.173040 
1 1 1    7    2   30 o  496.434   4.2231  2901.67   49.344  2973.32   80.529  2858.59   62.439  502.334   6.8110  492.661   5.3847 9.672363 8.682479 
1 1 1    7    2   31 o  627.256   5.1659  4633.67   76.267  5006.88  133.866  4454.31   92.801  651.584   8.7288  614.875   6.4124 36.70984 10.83098 
1 1 1    7    2   32 o  260.423   3.5530  798.416   21.778   0.0000   0.0000  798.416   21.778  ?   ?   260.423   3.5530 0.000000 3.552986 
1 1 1    7    2   33 o  342.154   3.6236  1378.22   29.181  1442.11   42.934  1323.37   39.783  349.926   5.2129  335.218   5.0422 14.70721 7.252456 
1 1 1    7    2   34 o  195.568   2.8814  450.210   13.263  451.377   18.256  448.906   19.302  195.801   3.9613  195.259   4.2001 0.5421600 5.773391 
1 1 1    7    2   35 o  362.859   3.7736  1550.15   32.229  1520.94   44.157  1583.43   47.146  359.357   5.2207  366.651   5.4632 -7.293915 7.556616 
1 1 1    7    2   36 o  387.371   4.5867  1767.07   41.819  2026.37   83.749  1680.94   48.267  414.482   8.5848  377.763   5.4285 36.71835 10.15716 
1 1 1    7    2   37 o  190.328   3.4411  426.478   15.415  365.473   23.304  473.938   20.555  176.132   5.6214  200.615   4.3531 -24.48344 7.109788 
1 1 1    7    2   38 o  223.382   3.5272  587.511   18.545  599.753   31.607  581.084   22.902  225.601   5.9524  222.129   4.3804 3.471527 7.390443 
1 1 1    7    2   39 o   41.981   8.1897   21.512   7.8016   24.450   9.2985   14.526   14.338   44.697   9.1469   37.372   13.143 7.324966 16.01266 
1 1 1    7    2   40 o  191.558   2.9783  431.996   13.428  379.697   17.414  508.704   21.090  179.559   4.1205  207.829   4.3115 -28.27020 5.963887 
1 1 1    7    2   41 o  144.975   2.8071  247.425   9.5784  270.000   15.035  232.005   12.426  151.413   4.2189  140.366   3.7613 11.04651 5.652139 
1 1 1    7    2   42 o  383.195   3.5400  1728.94   31.928  1826.84   53.461  1674.66   39.807  393.728   5.7689  377.073   4.4853 16.65451 7.307383 
1 1 1    7    2   43 o  108.007   3.7591  137.366   9.5560  150.125   18.861  132.959   11.084  112.597   7.1539  106.248   4.4323 6.348938 8.415697 
1 1 1    7    2   44 o  241.485   2.8448  686.535   16.169  647.675   23.973  718.968   21.901  234.492   4.3436  247.088   3.7658 -12.59613 5.748761 
1 1 1    7    2   45 o  335.402   3.2715  1324.66   25.826  1313.91   40.115  1332.28   33.752  333.895   5.1045  336.295   4.2641 -2.399536 6.651174 
1 1 1    7    2   46 o   90.089   3.5959   95.598   7.6247   94.363   11.134   96.689   10.463   89.300   5.3213   90.432   4.9345 -1.131676 7.257105 
1 1 1    7    2   47 o  108.655   3.2324  139.063   8.2666  152.081   12.312  128.375   11.155  113.574   4.6057  104.350   4.5419 9.223892 6.468477 
1 1 1    7    2   48 o   87.824   4.4900   91.209   9.2503   92.344   10.865   88.221   17.635   88.292   5.2519   85.764   8.8644 2.528252 10.30343 
1 1 1    7    2   49 o   79.607   4.4088   75.012   8.2285   69.468   9.3685   93.724   17.211   76.505   5.2342   88.420   8.3698 -11.91537 9.871744 
1 1 1    7    2   50 o   24.213   9.2967   4.7469   7.4400   7.0847   12.614   3.4998   9.2132   30.728   12.020   25.119   10.125 5.608353 15.71623 
1 1 1    7    2   51 o  109.593   3.5114  141.738   9.0574  145.451   15.337  139.750   11.224  110.584   5.9140  108.737   4.3854 1.846695 7.362513 
1 1 1    7    2   52 o   80.465   3.6921   76.478   6.9925   84.486   9.6054   67.448   10.199   84.322   4.8604   75.144   5.8118 9.178658 7.576255 
1 1 1    7    2   53 o   17.882   7.7748  -0.8991   6.1017  -2.8912   8.1793   1.6007   9.1625   19.661   8.7556   23.604   9.8658 -3.942877 13.19070 
1 1 1    7    2   54 o   66.976   4.3774   53.377   6.8626   58.547   9.4197   47.530   10.018   69.883   5.7787   62.654   6.9083 7.228970 9.006569 
1 1 1    7    2   55 f   44.013   6.7921   23.738   6.8097   28.383   8.9620   17.394   10.475   47.816   8.2619   37.191   11.112 10.62473 13.84704 
1 1 1    7    3    0 o  549.065   7.2301  3551.22   93.399  3551.22   93.399  3551.22   93.399  549.065   7.2301  549.065   7.2301 -0.000000 0.000000 
1 1 1    7    3    1 o  764.763   6.8794  6889.12  123.829  6677.43  166.842  7148.73  184.768  752.623   9.4185  778.635   10.082 -26.01129 13.79691 
1 1 1    7    3    2 o  287.480   3.1395  972.782   21.243  956.356   29.484  990.513   30.633  285.017   4.3950  290.060   4.4870 -5.042938 6.280897 
1 1 1    7    3    3 o  298.136   3.2137  1046.24   22.551  981.716   29.685  1134.28   34.676  288.772   4.3676  310.390   4.7465 -21.61823 6.450234 
1 1 1    7    3    4 o  283.207   3.1086  944.071   20.721  935.001   28.994  953.539   29.624  281.817   4.3712  284.596   4.4225 -2.778778 6.218212 
1 1 1    7    3    5 o  480.120   5.2717  2714.25   59.572  2926.75  114.066  2634.55   69.856  498.237   9.7269  472.965   6.2752 25.27170 11.57544 
1 1 1    7    3    6 o  1018.09   10.418 12223.71  249.650 12139.05  428.294 12267.28  307.243  1012.47   17.973  1019.36   12.806 -6.893860 22.06832 
1 1 1    7    3    7 o   52.737   3.8681   32.916   4.7678   41.132   9.1676   29.870   5.5821   58.707   6.7580   50.140   4.7882 8.566662 8.282325 
1 1 1    7    3    8 o  677.946   7.1191  5414.07  113.598  5293.04  134.307  5718.29  212.934  670.187   8.5144  695.951   12.999 -25.76471 15.53953 
1 1 1    7    3    9 o  546.804   5.8855  3520.98   75.747  3509.89   92.226  3543.95  132.777  545.856   7.1784  548.218   10.290 -2.361877 12.54665 
1 1 1    7    3   10 o  488.066   5.3499  2804.83   61.457  3017.26  117.531  2724.89   72.099  505.887   9.8708  481.008   6.3684 24.87927 11.74692 
1 1 1    7    3   11 o  619.661   6.5737  4522.44   95.876  4418.95  160.934  4579.38  119.372  612.068   11.171  623.417   8.1353 -11.34943 13.81955 
1 1 1    7    3   12 o  239.638   2.8856  675.918   16.276  599.308   29.874  708.255   19.409  225.600   5.6262  245.296   3.3618 -19.69603 6.554027 
1 1 1    7    3   13 o  112.930   2.5299  150.103   6.7244  182.834   15.351  142.331   7.4803  124.612   5.2339  109.966   2.8901 14.64647 5.978811 
1 1 1    7    3   14 o  678.628   6.1748  5423.52   98.628  5802.33  217.628  5325.60  110.643  701.062   13.189  672.408   6.9911 28.65411 14.92733 
1 1 1    7    3   15 o  243.868   4.0693  700.097   23.357   0.0000   0.0000  700.097   23.357  ?   ?   243.868   4.0693 0.000000 4.069260 
1 1 1    7    3   16 o  594.865   6.3419  4167.46   88.794   0.0000   0.0000  4167.46   88.794  ?   ?   594.865   6.3419 0.000000 6.341865 
1 1 1    7    3   17 o  617.761   6.5685  4494.70   95.507  4100.96  144.024  4803.74  127.598  589.735   10.376  638.477   8.4908 -48.74158 13.40735 
1 1 1    7    3   18 o  402.000   8.0560  1904.10   76.225  1904.10   76.225   0.0000   0.0000  402.000   8.0560  ?   ?  0.000000 8.056049 
1 1 1    7    3   19 o  137.820   3.9186  223.598   12.711  222.745   18.166  224.416   17.792  137.536   5.6118  138.053   5.4757 -0.5169220 7.840666 
1 1 1    7    3   20 o  604.786   7.9290  4309.65  112.867  4270.54  157.654  4350.76  161.656  601.685   11.132  607.288   11.310 -5.602234 15.86947 
1 1 1    7    3   21 o  623.069   6.6385  4572.60   97.354  4702.06  175.674  4515.23  116.955  631.234   11.824  619.024   8.0272 12.21063 14.29152 
1 1 1    7    3   22 o  326.725   4.0598  1256.68   31.220  1416.79   61.823  1201.88   36.170  346.770   7.5746  319.500   4.8099 27.26987 8.972756 
1 1 1    7    3   23 o  347.912   5.2005  1425.29   42.585  1388.15   58.644  1466.72   61.941  343.257   7.2587  352.825   7.4588 -9.568695 10.40779 
1 1 1    7    3   24 o  479.839   6.5592  2712.19   74.078  2752.61  107.063  2675.06  102.604  483.159   9.4146  476.329   9.1519 6.829712 13.12984 
1 1 1    7    3   25 o  305.692   3.3776  1100.02   24.302  1069.52   33.401  1134.32   35.424  301.387   4.7086  310.379   4.8491 -8.991364 6.759013 
1 1 1    7    3   26 o   55.702   4.1850   36.736   5.4466   26.158   7.4345   48.991   8.0022   46.604   6.9936   64.278   5.3376 -17.67400 8.797744 
1 1 1    7    3   27 o  333.033   3.5667  1305.66   27.958  1314.53   39.893  1297.09   39.193  334.108   5.0730  331.887   5.0173 2.220947 7.135029 
1 1 1    7    3   28 o  224.384   2.3375  592.602   12.345  630.923   18.526  561.995   16.556  231.507   3.3999  218.499   3.2193 13.00815 4.682220 
1 1 1    7    3   29 o  125.984   2.3092  186.815   6.8473  178.095   10.637  192.985   8.9476  122.995   3.6745  128.042   2.9690 -5.046684 4.724059 
1 1 1    7    3   30 o  544.882   4.1737  3495.71   53.526  3562.72   77.767  3435.39   73.786  549.935   6.0081  540.036   5.8050 9.898682 8.354342 
1 1 1    7    3   31 o  219.287   2.5461  566.011   13.141  539.067   19.908  586.817   17.494  213.976   3.9529  223.266   3.3291 -9.290314 5.167976 
1 1 1    7    3   32 o   80.929   2.7235   77.094   5.1878   95.949   7.9488   63.104   6.8471   90.276   3.7410   73.101   3.9947 17.17535 5.472900 
1 1 1    7    3   33 o  524.462   4.0586  3238.57   50.099  3388.52   75.408  3120.08   67.031  536.316   5.9738  514.672   5.5335 21.64380 8.142873 
1 1 1    7    3   34 o  212.858   2.5767  533.314   12.909  566.814   21.135  513.377   16.304  219.409   4.0926  208.828   3.3171 10.58066 5.268048 
1 1 1    7    3   35 o  430.229   3.7942  2179.27   38.421  2371.58   67.200  2085.87   46.830  448.629   6.3640  420.857   4.7277 27.77176 7.927913 
1 1 1    7    3   36 o  372.192   3.4211  1630.87   29.970  1566.49   44.983  1682.26   40.188  364.676   5.2408  377.956   4.5176 -13.27982 6.919146 
1 1 1    7    3   37 o  308.052   3.0466  1117.15   22.089  1097.36   34.148  1131.38   28.965  305.237   4.7532  309.971   3.9702 -4.734314 6.193139 
1 1 1    7    3   38 o  230.661   3.0092  626.356   16.337  679.331   24.632  584.752   21.829  240.169   4.3576  222.831   4.1622 17.33755 6.025931 
1 1 1    7    3   39 o  306.788   3.4152  1108.18   24.661  1112.15   34.964  1104.25   34.787  307.260   4.8348  306.168   4.8274 1.091583 6.832153 
1 1 1    7    3   40 o  329.443   3.5895  1277.97   27.833  1457.74   63.465  1235.16   30.970  351.500   7.6712  323.852   4.0630 27.64740 8.680770 
1 1 1    7    3   41 o  382.767   4.5817  1725.75   41.277  1761.48   72.262  1708.45   50.289  386.359   7.9465  380.757   5.6115 5.601776 9.728080 
1 1 1    7    3   42 o  121.261   3.9167  173.160   11.179  192.534   18.285  161.596   14.126  127.806   6.0785  117.115   5.1247 10.69131 7.950492 
1 1 1    7    3   43 o  312.420   3.5327  1149.32   25.977  1110.94   34.937  1196.78   38.848  307.083   4.8337  318.701   5.1789 -11.61783 7.084146 
1 1 1    7    3   44 o  333.416   4.1891  1309.43   32.874  1339.13   40.965  1255.70   55.097  337.097   5.1631  326.220   7.1758 10.87723 8.840247 
1 1 1    7    3   45 o   49.467   7.4007   29.528   8.3519   23.861   9.9522   43.024   15.358   44.037   9.8486   59.243   11.428 -15.20602 15.08642 
1 1 1    7    3   46 o  207.439   3.6634  506.930   17.886  476.782   29.014  525.411   22.717  200.989   6.1331  211.126   4.5715 -10.13692 7.649450 
1 1 1    7    3   47 o  101.434   5.7479  121.860   13.666   0.0000   0.0000  121.860   13.666  ?   ?   101.434   5.7479 0.000000 5.747908 
1 1 1    7    3   48 o   68.367   4.7259   55.420   7.5580   51.415   9.8176   61.248   11.842   65.617   6.4398   71.568   7.1246 -5.950661 9.603740 
1 1 1    7    3   49 o  109.643   3.5147  141.754   9.0701  149.509   12.189  132.131   13.577  112.523   4.6022  105.567   5.4833 6.956100 7.158698 
1 1 1    7    3   50 o   70.695   4.3420   59.259   7.1898   60.323   9.9374   58.092   10.415   71.091   5.9950   69.681   6.4228 1.409477 8.785896 
1 1 1    7    3   51 o   39.485   7.3519   19.171   6.5810   24.201   8.9323   13.198   9.7331   44.161   8.9011   33.431   10.831 10.73018 14.01931 
1 1 1    7    3   52 o  121.116   3.1786  173.144   9.0612  173.258   13.030  173.038   12.609  120.963   4.5766  120.909   4.4309 0.5372620E-01 6.370104 
1 1 1    7    3   53 o   20.884   8.5130   2.1413   6.5965   1.0825   8.9746   3.3854   9.7287   23.026   9.7022   25.367   10.339 -2.341707 14.17852 
1 1 1    7    3   54 o   77.965   5.2702   72.628   9.6144   85.644   19.767   68.594   11.004   83.041   10.337   75.528   6.2460 7.513542 12.07752 
1 1 1    7    3   55 o   57.085   5.5132   39.211   7.3154   35.981   10.289   42.514   10.403   53.885   8.3850   58.881   7.6904 -4.996399 11.37762 
1 1 1    7    4    0 o  580.386   7.5896  3968.15  103.637  3968.15  103.637  3968.15  103.637  580.386   7.5896  580.386   7.5896 0.000000 0.000000 
1 1 1    7    4    1 o  840.823   7.5177  8329.58  148.776  8412.76  213.601  8251.22  207.342  844.506   10.746  836.397   10.532 8.108887 15.04700 
1 1 1    7    4    2 o  588.113   5.4234  4072.83   75.072  4002.02  103.464  4151.56  109.096  582.816   7.5424  593.581   7.8088 -10.76447 10.85659 
1 1 1    7    4    3 o  403.699   3.9748  1918.54   37.767  1852.68   51.036  1998.25   56.152  396.654   5.4666  411.927   5.7916 -15.27350 7.964046 
1 1 1    7    4    5 o  515.257   4.8408  3125.83   58.707  3131.42   83.292  3120.33   82.760  515.595   6.8635  514.683   6.8318 0.9115601 9.684055 
1 1 1    7    4    6 o  357.766   5.1157  1507.09   43.078  1464.07   58.764  1557.07   63.335  352.539   7.0820  363.546   7.4018 -11.00681 10.24411 
1 1 1    7    4    7 o  770.646   8.0124  6998.04  145.333  6995.27  251.855  6999.43  177.949  769.512   13.906  770.478   9.8127 -0.9661865 17.01923 
1 1 1    7    4    8 o  448.677   5.0011  2370.26   52.814  2606.76  103.545  2287.10   61.401  470.240   9.3554  440.692   5.9197 29.54865 11.07092 
1 1 1    7    4    9 o  551.830   5.1478  3585.51   66.862  3257.01  116.033  3748.80   81.809  525.629   9.3790  564.192   6.1607 -38.56372 11.22136 
1 1 1    7    4   10 o  466.779   4.4918  2565.14   49.349  2210.79   79.508  2787.19   62.940  433.170   7.7985  486.516   5.4965 -53.34634 9.540816 
1 1 1    7    4   11 o  332.867   3.4804  1304.25   27.268  1246.07   52.180  1326.11   31.982  325.251   6.8161  335.631   4.0485 -10.38022 7.927809 
1 1 1    7    4   12 o  237.840   3.3543  665.854   18.777  653.282   32.114  672.386   23.147  235.533   5.7929  238.990   4.1149 -3.457214 7.105653 
1 1 1    7    4   13 o  255.753   3.5001  769.944   21.069  669.845   32.116  845.575   27.916  238.503   5.7211  268.001   4.4256 -29.49846 7.233067 
1 1 1    7    4   16 o  159.278   5.4503  298.730   20.433  298.730   20.433   0.0000   0.0000  159.278   5.4503  ?   ?  0.000000 5.450309 
1 1 1    7    4   17 o  517.735   6.9408  3157.47   84.579  3173.35  120.281  3141.93  118.955  518.789   9.8505  516.220   9.7904 2.568604 13.88829 
1 1 1    7    4   18 o  617.750   6.5810  4494.84   95.686  4468.72  164.460  4508.21  117.649  615.432   11.354  618.533   8.0813 -3.101501 13.93595 
1 1 1    7    4   19 o  327.657   4.0478  1263.86   31.217  1305.84   56.249  1245.18   37.526  332.936   7.1781  325.201   4.9027 7.735107 8.692590 
1 1 1    7    4   20 o  246.024   4.3123  712.588   24.971  747.981   37.048  683.125   33.803  252.006   6.2462  240.842   5.9631 11.16458 8.635589 
1 1 1    7    4   21 o  247.554   3.4911  721.387   20.341  803.812   38.111  688.552   24.054  261.241   6.1982  241.839   4.2259 19.40112 7.501663 
1 1 1    7    4   22 o  368.421   3.7921  1597.88   32.883  1667.45   48.853  1540.25   44.463  376.289   5.5160  361.664   5.2234 14.62491 7.596683 
1 1 1    7    4   23 o  598.627   6.4218  4221.29   90.481  4078.79  149.385  4303.85  113.712  587.924   10.795  604.295   7.9949 -16.37061 13.43350 
1 1 1    7    4   24 o  311.895   3.4145  1145.14   25.066  1158.91   35.923  1132.06   34.993  313.720   4.8650  310.067   4.7948 3.653137 6.830700 
1 1 1    7    4   25 o  121.225   2.8741  172.978   8.2005  216.198   12.344  138.838   10.971  135.514   3.8702  108.591   4.2925 26.92326 5.779642 
1 1 1    7    4   26 o  497.025   4.7560  2908.93   55.637  2938.85   79.732  2880.53   77.674  499.421   6.7830  494.451   6.6743 4.970612 9.516085 
1 1 1    7    4   27 o  264.571   3.1453  823.984   19.586  803.585   27.109  846.262   28.329  261.241   4.4088  268.086   4.4897 -6.844666 6.292480 
1 1 1    7    4   28 o  267.185   3.1680  840.361   19.922  818.268   27.478  864.847   28.927  263.613   4.4286  271.009   4.5349 -7.395477 6.338629 
1 1 1    7    4   29 o  377.407   3.8773  1676.99   34.441  1665.74   48.384  1688.54   49.038  376.057   5.4664  378.619   5.5027 -2.561951 7.756408 
1 1 1    7    4   30 o  367.158   3.3836  1586.99   29.240  1556.56   45.594  1608.25   38.109  363.528   5.3287  369.566   4.3812 -6.038147 6.898539 
1 1 1    7    4   31 o  254.173   2.7091  760.456   16.207  754.557   25.312  764.555   21.099  253.144   4.2483  254.838   3.5177 -1.693832 5.515581 
1 1 1    7    4   32 o  284.519   2.6476  952.867   17.730  914.931   24.213  996.721   26.034  278.769   3.6903  290.959   3.8015 -12.18988 5.298084 
1 1 1    7    4   33 o  247.527   2.5025  721.182   14.579  747.188   21.337  698.407   19.968  251.924   3.5985  243.565   3.4831 8.359268 5.008083 
1 1 1    7    4   34 o  373.454   3.1372  1641.82   27.576  1625.03   38.644  1659.25   39.361  371.481   4.4198  375.370   4.4551 -3.889282 6.275584 
1 1 1    7    4   35 o  243.110   2.5184  695.692   14.410  672.331   20.001  720.908   20.780  238.968   3.5560  247.450   3.5678 -8.482086 5.037285 
1 1 1    7    4   36 o  223.003   2.6577  585.397   13.949  549.714   20.907  614.029   18.728  216.060   4.1112  228.370   3.4842 -12.30988 5.388999 
1 1 1    7    4   37 o  356.743   4.3075  1498.85   36.168  1516.24   63.596  1490.53   43.972  358.527   7.5363  355.686   5.2524 2.840240 9.186101 
1 1 1    7    4   38 o  247.749   2.8244  722.590   16.470  736.930   21.849  703.720   25.064  250.163   3.7108  244.433   4.3566 5.729950 5.722708 
1 1 1    7    4   39 o  419.678   3.7870  2074.12   37.407  2111.60   49.271  2023.13   57.475  423.354   4.9447  414.293   5.8942 9.061157 7.693572 
1 1 1    7    4   40 f  235.936   2.8739  655.346   15.959  653.901   20.522  657.558   25.386  235.647   3.7000  236.266   4.5651 -0.6192474 5.876252 
1 1 1    7    4   41 o  168.127   3.7568  332.865   14.866  318.911   18.222  360.639   25.708  164.536   4.7053  174.903   6.2449 -10.36710 7.819159 
1 1 1    7    4   42 o  227.352   4.3560  608.830   23.310  608.830   23.310   0.0000   0.0000  227.352   4.3560  ?   ?  0.000000 4.356037 
1 1 1    7    4   43 o  361.316   3.8127  1537.48   32.424  1537.55   64.383  1537.46   37.531  360.933   7.5788  361.269   4.4138 -0.3354797 8.770396 
1 1 1    7    4   44 o  264.143   3.7862  821.791   23.539   0.0000   0.0000  821.791   23.539  ?   ?   264.143   3.7862 0.000000 3.786172 
1 1 1    7    4   45 o  371.744   3.8882  1628.10   34.021  1618.78   67.148  1631.31   39.460  370.086   7.7088  372.041   4.5063 -1.955444 8.929310 
1 1 1    7    4   46 o  109.905   3.5425  142.313   9.1639  154.796   17.025  137.222   10.873  114.304   6.3532  107.893   4.2818 6.411797 7.661424 
1 1 1    7    4   47 o   69.419   4.2631   57.043   6.9317   45.890   10.030   67.240   9.5906   61.882   7.0101   75.265   5.4508 -13.38363 8.879850 
1 1 1    7    4   48 f  186.507   3.0734  409.928   13.491  419.496   18.595  399.293   19.604  188.560   4.1899  183.924   4.5287 4.636169 6.169621 
1 1 1    7    4   49 o   79.000   4.2381   73.902   7.8516   72.515   10.339   75.792   12.069   78.062   5.6656   79.682   6.4915 -1.619072 8.616193 
1 1 1    7    4   50 o   76.731   4.5483   69.863   8.1775   64.955   10.686   76.798   12.703   73.706   6.2180   80.072   6.8047 -6.365677 9.217801 
1 1 1    7    4   51 o   75.728   4.5086   68.112   7.9997   69.627   10.483   65.999   12.379   76.327   5.8805   74.014   7.1968 2.312790 9.293777 
1 1 1    7    4   52 o  107.240   3.6589  135.938   9.2354  150.771   12.341  117.058   13.923  112.786   4.6489   98.971   6.0055 13.81585 7.594605 
1 1 1    7    4   53 o   32.815   9.0462   13.475   7.2120   15.072   9.2144   10.950   11.587   34.814   10.427   32.264   11.757 2.550148 15.71478 
1 1 1    7    4   54 o   57.089   5.8425   39.308   7.7399   36.493   10.207   43.115   11.873   54.336   8.2397   58.960   8.8268 -4.624275 12.07496 
1 1 1    7    5    0 o  467.026   6.3126  2569.14   69.362  2569.14   69.362  2569.14   69.362  467.026   6.3126  467.026   6.3126 -0.000000 0.000000 
1 1 1    7    5    1 o  367.698   3.7228  1591.57   32.219  1774.89   51.627  1474.64   41.234  388.223   5.6500  353.893   4.9503 34.32990 7.511898 
1 1 1    7    5    2 o  390.518   3.8808  1795.30   35.671  1762.61   49.320  1831.15   51.653  386.888   5.4161  394.332   5.5653 -7.443787 7.765756 
1 1 1    7    5    3 o  198.138   3.0635  462.100   14.287  514.573   27.005  441.705   16.836  209.039   5.4886  193.707   3.6927 15.33226 6.615231 
1 1 1    7    5    5 o  612.356   5.6328  4415.83   81.185  4175.40  149.395  4516.59   96.712  594.942   10.669  619.223   6.6357 -24.28149 12.56404 
1 1 1    7    5    6 o  646.604   5.9114  4923.92   89.965  4799.46  173.337  4969.81  105.251  637.724   11.548  649.526   6.8847 -11.80219 13.44464 
1 1 1    7    5    7 o  306.545   3.3077  1106.12   23.865  1273.25   55.630  1068.43   26.420  328.750   7.1895  301.267   3.7259 27.48233 8.097568 
1 1 1    7    5    8 o  702.772   6.3808  5817.18  105.544  6032.80  222.225  5754.37  119.935  714.687   13.211  698.878   7.2912 15.80884 15.08931 
1 1 1    7    5    9 o  581.905   5.3917  3987.32   73.845  3798.23  137.780  4063.53   87.469  567.487   10.315  587.373   6.3270 -19.88599 12.10108 
1 1 1    7    5   10 o  249.226   3.4395  731.153   20.176  788.979   37.528  707.643   23.929  258.824   6.1602  245.173   4.1467 13.65170 7.425896 
1 1 1    7    5   11 o  187.352   5.4134  413.325   23.871   0.0000   0.0000  413.325   23.871  ?   ?   187.352   5.4134 0.000000 5.413411 
1 1 1    7    5   12 o  1051.74   18.744 13111.65  463.985   0.0000   0.0000 13111.65  463.985  ?   ?   1051.74   18.744 0.000000 18.74351 
1 1 1    7    5   13 o  597.483   11.070  4211.76  155.678  4211.76  155.678   0.0000   0.0000  597.483   11.070  ?   ?  0.000000 11.07023 
1 1 1    7    5   14 o  131.249   3.8171  202.788   11.792  223.982   17.452  184.985   15.995  137.917   5.3763  125.337   5.4220 12.58047 7.635643 
1 1 1    7    5   15 o  425.107   4.8384  2127.77   48.411  2011.98   77.906  2200.61   61.788  413.203   8.0106  432.261   6.0731 -19.05759 10.05248 
1 1 1    7    5   16 o  294.410   3.2736  1020.28   22.684  1002.69   31.532  1039.16   32.659  291.829   4.5907  297.086   4.6706 -5.257263 6.548973 
1 1 1    7    5   17 o  484.245   4.6368  2760.87   52.848  2699.21   72.484  2830.85   77.218  478.704   6.4332  490.221   6.6923 -11.51715 9.282990 
1 1 1    7    5   18 o  329.496   3.5132  1278.01   27.246  1256.47   37.837  1301.21   39.267  326.665   4.9211  332.426   5.0186 -5.761627 7.028787 
1 1 1    7    5   19 o  447.166   4.3659  2354.18   45.951  2387.58   66.208  2323.14   63.825  450.226   6.2479  444.117   6.1059 6.108215 8.736035 
1 1 1    7    5   20 o  306.721   3.3885  1107.44   24.462  1101.85   34.470  1113.11   34.721  305.906   4.7875  307.464   4.7979 -1.557831 6.777929 
1 1 1    7    5   21 o  426.804   4.2245  2144.67   42.438  2127.12   59.400  2162.96   60.651  424.965   5.9387  428.526   6.0134 -3.561035 8.451516 
1 1 1    7    5   22 o  767.670   6.9450  6943.69  125.485  6730.38  168.992  7205.86  187.349  755.388   9.5049  781.484   10.186 -26.09625 13.93157 
1 1 1    7    5   23 o  511.324   4.8677  3078.77   58.583  3177.78   86.372  2994.41   79.724  519.303   7.0665  504.129   6.7189 15.17450 9.750896 
1 1 1    7    5   24 o  439.659   4.3176  2275.98   44.679  2332.41   65.185  2225.97   61.360  444.954   6.2243  434.699   5.9972 10.25488 8.643395 
1 1 1    7    5   25 o   25.361   8.7754   6.8115   6.3797   29.249   12.249  -1.5412   7.4734   48.813   10.933   19.683   8.5806 29.13003 13.89805 
1 1 1    7    5   26 o  227.234   2.9791  607.820   15.933  617.109   22.816  598.978   22.260  228.933   4.2343  225.546   4.1932 3.387009 5.959166 
1 1 1    7    5   27 o  240.018   4.3406  678.352   24.521  640.331   33.726  720.993   35.716  233.127   6.1465  247.375   6.1342 -14.24855 8.683708 
1 1 1    7    5   28 o  103.737   3.1424  126.682   7.6725  150.889   11.279  105.835   10.467  113.200   4.2334   94.799   4.6913 18.40096 6.318957 
1 1 1    7    5   29 o  166.355   2.8671  325.762   11.226  330.784   15.946  320.828   15.807  167.610   4.0420  165.068   4.0685 2.542053 5.735078 
1 1 1    7    5   30 o  206.123   2.9653  500.142   14.386  481.626   19.809  520.808   20.927  202.243   4.1614  210.307   4.2277 -8.063843 5.932197 
1 1 1    7    5   31 o  339.725   4.2079  1359.02   33.646  1546.74   66.315  1293.94   39.045  362.174   7.7794  331.451   5.0049 30.72284 9.250311 
1 1 1    7    5   32 o  336.514   3.6459  1333.26   28.877  1344.85   41.360  1322.23   40.336  337.897   5.2006  335.048   5.1149 2.848999 7.294386 
1 1 1    7    5   33 o  306.851   3.4199  1108.52   24.699  1096.64   28.066  1149.33   52.008  305.183   3.9073  312.243   7.0768 -7.059601 8.083812 
1 1 1    7    5   34 o  148.896   3.4279  261.014   12.013  246.766   19.675  269.484   15.169  144.718   5.7761  151.275   4.2605 -6.556427 7.177411 
1 1 1    7    5   35 o  165.610   2.5187  322.845   9.8176  350.367   15.988  306.185   12.439  172.493   3.9379  161.266   3.2772 11.22723 5.123205 
1 1 1    7    5   36 o  559.810   4.7079  3691.56   62.031  3662.32   79.367  3737.46   99.440  557.416   6.0494  562.868   7.5060 -5.451355 9.640283 
1 1 1    7    5   37 o  104.180   3.3067  127.794   8.1082  129.187   9.9393  125.023   14.019  104.734   4.0320  102.827   5.8163 1.907158 7.077187 
1 1 1    7    5   38 o  332.316   3.2265  1300.29   25.236  1260.26   31.660  1370.04   41.792  327.110   4.1122  340.974   5.2075 -13.86441 6.635359 
1 1 1    7    5   39 o  128.755   2.9333  195.177   8.8893  177.641   14.105  206.732   11.449  122.789   4.8805  132.496   3.6714 -9.707008 6.107245 
1 1 1    7    5   40 o  357.270   3.3919  1502.97   28.522  1557.53   47.226  1471.65   35.786  363.530   5.5195  353.467   4.3015 10.06274 6.997674 
1 1 1    7    5   41 o  222.269   2.5574  581.582   13.379  576.107   19.068  586.891   18.777  221.183   3.6628  223.247   3.5735 -2.063995 5.117177 
1 1 1    7    5   42 o  486.452   3.8545  2786.98   44.132  2827.52   63.733  2749.64   61.169  489.777   5.5286  483.005   5.3807 6.772095 7.714741 
1 1 1    7    5   43 o  301.230   2.8381  1068.36   20.122  1043.59   27.951  1095.02   28.992  297.648   3.9898  304.889   4.0400 -7.241638 5.678075 
1 1 1    7    5   44 o  181.951   2.5365  389.784   10.863  399.506   15.718  380.895   15.030  184.162   3.6262  179.824   3.5510 4.337372 5.075337 
1 1 1    7    5   45 o  109.509   2.9268  141.237   7.5438  149.764   10.861  133.289   10.486  112.726   4.0936  106.341   4.1895 6.384407 5.857417 
1 1 1    7    5   46 o   90.698   3.2408   96.923   6.9182   89.157   9.6173  105.251   9.9593   86.804   4.7251   94.464   4.4794 -7.660736 6.510822 
1 1 1    7    5   47 o  228.421   2.5851  614.615   13.898  625.205   19.972  604.671   19.353  230.268   3.6849  226.462   3.6308 3.806641 5.173155 
1 1 1    7    5   48 o   60.607   4.8332   43.683   6.8371   51.021   10.922   38.955   8.7673   65.145   7.2462   56.926   6.6700 8.219093 9.848697 
1 1 1    7    5   49 o  128.619   3.2613  195.153   9.8729  213.423   18.376  187.739   11.706  134.152   5.8197  126.082   3.9446 8.070274 7.030622 
1 1 1    7    5   50 o  102.143   3.7047  123.252   8.9066  140.513   15.941  115.418   10.739  108.502   6.2689   98.739   4.6210 9.762764 7.787995 
1 1 1    7    5   51 o   66.161   4.3977   52.067   6.8092   43.983   9.6789   59.989   9.5813   60.275   6.9498   70.774   5.8028 -10.49875 9.053879 
1 1 1    7    5   52 o  128.763   3.0034  195.789   9.1024  184.400   13.187  206.152   12.580  124.698   4.4931  131.942   4.0508 -7.244362 6.049558 
1 1 1    7    5   53 o  113.868   3.2107  153.272   8.6049  152.507   12.625  153.936   11.760  113.286   4.7348  113.894   4.3868 -0.6076279 6.454582 
1 1 1    7    5   54 o   53.655   6.1922   34.950   7.6763   39.850   10.039   28.053   11.911   56.896   7.6942   46.576   11.035 10.31903 13.45221 
1 1 1    7    6    1 o  424.211   8.2809  2121.05   82.681   0.0000   0.0000  2121.05   82.681  ?   ?   424.211   8.2809 0.000000 8.280860 
1 1 1    7    6    2 o  364.797   3.7066  1566.58   31.825  1446.31   57.765  1619.00   38.135  350.375   7.0046  370.827   4.3693 -20.45187 8.255623 
1 1 1    7    6    3 o  356.406   3.6486  1495.33   30.607  1366.45   54.870  1553.55   36.877  340.573   6.8450  363.256   4.3132 -22.68356 8.090628 
1 1 1    7    6    4 o  364.576   3.7099  1564.69   31.834  1657.29   68.260  1538.95   35.987  375.016   7.7334  361.548   4.2290 13.46698 8.814174 
1 1 1    7    6    5 o  288.930   3.1894  982.652   21.689  906.019   39.946  1014.69   25.828  277.350   6.1193  293.589   3.7377 -16.23917 7.170501 
1 1 1    7    6    6 o  565.508   5.2621  3765.84   70.039  4264.17  165.345  3656.88   77.319  601.032   11.688  557.222   5.8954 43.80969 13.09080 
1 1 1    7    6    7 o  370.163   5.3164  1613.52   46.318   0.0000   0.0000  1613.52   46.318  ?   ?   370.163   5.3164 0.000000 5.316363 
1 1 1    7    6    8 o  120.762   5.2646  171.729   14.964   0.0000   0.0000  171.729   14.964  ?   ?   120.762   5.2646 0.000000 5.264638 
1 1 1    7    6   11 o  494.319   6.6613  2878.49   77.502  2866.99  109.071  2890.22  110.145  493.087   9.3981  495.075   9.4525 -1.988434 13.32946 
1 1 1    7    6   12 o  126.594   3.7924  188.661   11.300  211.705   16.440  168.024   15.558  134.083   5.2093  119.448   5.5338 14.63551 7.599961 
1 1 1    7    6   13 o  124.354   3.7961  182.045   11.111   0.0000   0.0000  182.045   11.111  ?   ?   124.354   3.7961 0.000000 3.796109 
1 1 1    7    6   14 o  385.689   3.8919  1751.23   35.330  1718.80   48.799  1786.94   51.216  382.039   5.4270  389.530   5.5862 -7.491760 7.788321 
1 1 1    7    6   15 o  194.459   3.2171  445.119   14.725  485.593   27.295  428.505   17.487  203.054   5.7111  190.785   3.8944 12.26993 6.912485 
1 1 1    7    6   16 o  820.960   7.3778  7941.87  142.560  7919.29  200.732  7964.84  202.499  819.267   10.410  821.608   10.472 -2.340637 14.76547 
1 1 1    7    6   17 o  629.341   5.7984  4664.92   85.890  4666.41  121.543  4663.43  121.390  629.184   8.2074  628.984   8.1997 0.2002563 11.60158 
1 1 1    7    6   18 o  470.106   4.5404  2602.15   50.238  2637.50   72.327  2569.20   69.834  473.160   6.4945  467.005   6.3533 6.155396 9.085287 
1 1 1    7    6   19 o  547.982   5.1526  3536.28   66.457  3569.63   95.242  3504.65   92.775  550.363   7.3525  545.343   7.2280 5.019592 10.31031 
1 1 1    7    6   20 f  644.396   5.9308  4891.39   89.953  4949.47  129.447  4837.16  125.090  647.890   8.4888  640.524   8.2974 7.365479 11.87037 
1 1 1    7    6   22 o  315.341   3.9936  1170.79   29.641  1220.02   53.825  1149.36   35.511  321.742   7.1078  312.409   4.8294 9.332916 8.593193 
1 1 1    7    6   23 o  326.420   3.5237  1254.39   27.072  1283.38   39.246  1228.07   37.393  330.105   5.0512  322.921   4.9198 7.184082 7.051215 
1 1 1    7    6   24 o  209.348   2.9282  515.907   14.428  472.325   19.179  572.733   21.900  200.286   4.0685  220.545   4.2190 -20.25920 5.861102 
1 1 1    7    6   25 o  224.748   2.9870  594.614   15.801  591.124   22.182  598.209   22.513  224.056   4.2063  225.393   4.2436 -1.337509 5.975043 
1 1 1    7    6   26 o  603.788   5.6148  4294.85   79.793  4372.40  115.645  4224.37  110.239  608.870   8.0697  598.514   7.8255 10.35620 11.24091 
1 1 1    7    6   27 o  392.743   4.0078  1816.25   37.048  1826.52   52.671  1806.19   52.121  393.741   5.6834  391.546   5.6557 2.194855 8.017999 
1 1 1    7    6   28 o   52.953   5.1656   33.344   6.3561   27.783   8.9608   38.974   9.0172   47.855   8.2538   57.094   6.8468 -9.238701 10.72399 
1 1 1    7    6   29 o  327.732   4.1249  1264.79   31.818  1255.45   38.735  1284.17   55.793  326.471   5.0409  330.030   7.1825 -3.558990 8.774947 
1 1 1    7    6   30 o  275.151   3.8144  891.425   24.702  906.947   44.021  884.292   29.844  277.382   6.7427  274.014   4.6274 3.368164 8.177845 
1 1 1    7    6   31 o  298.383   4.8368  1048.65   33.969   0.0000   0.0000  1048.65   33.969  ?   ?   298.383   4.8368 0.000000 4.836775 
1 1 1    7    6   32 o  441.666   4.3772  2297.28   45.502  2267.97   63.382  2328.44   65.363  438.689   6.1385  444.487   6.2478 -5.798645 8.758803 
1 1 1    7    6   33 o  305.231   3.9932  1097.10   28.688  1132.73   50.919  1080.53   34.723  309.949   6.9798  302.871   4.8709 7.078186 8.511383 
1 1 1    7    6   34 o  379.883   7.8293  1702.70   70.004  1702.70   70.004   0.0000   0.0000  379.883   7.8293  ?   ?  0.000000 7.829343 
1 1 1    7    6   35 o  141.580   2.8393  235.985   9.4616  251.413   11.679  206.519   16.140  146.123   3.3957  132.389   5.1798 13.73416 6.193623 
1 1 1    7    6   36 o  265.644   2.8916  830.807   18.080  800.570   27.640  853.418   23.902  260.687   4.5048  269.195   3.7725 -8.507965 5.875762 
1 1 1    7    6   37 o  321.952   3.1566  1220.47   23.920  1227.54   38.177  1215.90   30.691  322.753   5.0256  321.294   4.0585 1.459625 6.459726 
1 1 1    7    6   38 o  205.116   2.4686  495.289   11.918  482.676   16.651  508.539   17.066  202.455   3.4943  207.808   3.4891 -5.353424 4.937993 
1 1 1    7    6   39 o  305.659   2.8332  1099.96   20.383  1097.76   28.753  1102.18   28.899  305.289   4.0016  305.903   4.0138 -0.6137390 5.667706 
1 1 1    7    6   40 o  100.981   3.4197  120.077   8.1277  137.109   10.340   92.537   13.148  107.891   4.0718   88.353   6.3653 19.53833 7.556213 
1 1 1    7    6   41 o  233.739   2.5776  643.192   14.181  632.655   19.895  654.073   20.218  231.774   3.6470  235.664   3.6449 -3.890594 5.156168 
1 1 1    7    6   42 o  123.841   3.0450  180.593   8.8756  184.023   14.767  178.652   11.105  124.950   5.0213  123.154   3.8312 1.796333 6.316003 
1 1 1    7    6   43 o  390.607   3.2884  1796.98   30.232  1798.85   42.909  1795.14   42.602  390.651   4.6667  390.251   4.6381 0.3994751 6.579496 
1 1 1    7    6   44 o   96.873   3.0071  110.530   6.8564  114.825   9.8204  106.446   9.5771   98.697   4.2275   95.026   4.2820 3.671471 6.017201 
1 1 1    7    6   45 o   65.874   3.9850   51.347   6.1495   68.197   8.8834   35.842   8.5214   75.852   5.0040   54.633   6.7721 21.21938 8.420294 
1 1 1    7    6   46 o  197.992   2.4997  461.746   11.649  466.506   16.572  457.097   16.378  198.919   3.5395  196.903   3.5340 2.015610 5.001679 
1 1 1    7    6   47 o   79.761   3.4630   75.032   6.5012   64.561   9.0966   85.965   9.2947   73.693   5.2795   85.173   4.6541 -11.48003 7.038043 
1 1 1    7    6   48 o  125.368   2.7334  185.284   8.0657  194.393   11.489  176.432   11.326  128.309   3.8043  122.223   3.9371 6.085617 5.474833 
1 1 1    7    6   49 o   17.695   7.5565  -0.0550   5.5687   1.0785   7.6104  -1.3612   8.1699   21.414   8.9741   20.553   8.9654 0.8603191 12.68508 
1 1 1    7    6   50 o   82.948   3.4577   81.302   6.7506   64.889   9.2503  100.002   9.8737   73.703   5.3693   91.855   4.5670 -18.15171 7.048909 
1 1 1    7    6   51 o   55.590   4.8889   36.986   6.3317   40.163   8.5788   33.183   9.3839   57.609   6.4369   51.910   7.9322 5.699329 10.21537 
1 1 1    7    6   52 o   66.183   4.9377   52.396   7.6363   52.961   9.2494   51.184   13.533   66.291   5.9928   64.149   9.2289 2.142372 11.00396 
1 1 1    7    6   53 o   35.546   8.6631   16.030   7.1817   21.849   11.177   11.938   9.3724   41.080   11.236   31.650   10.643 9.430063 15.47656 
1 1 1    7    7    0 o  417.857   8.2158  2057.86   80.732  2057.86   80.732  2057.86   80.732  417.857   8.2158  417.857   8.2158 0.000000 0.000000 
1 1 1    7    7    1 o  789.652   10.046  7348.87  186.650  7348.87  186.650  7348.87  186.650  789.652   10.046  789.652   10.046 0.000000 0.000000 
1 1 1    7    7    2 f   97.533   3.8330  112.484   8.7682  112.484   8.7682  112.484   8.7682   97.533   3.8330   97.533   3.8330 -0.000000 0.000000 
1 1 1    7    7    3 f   81.773   5.9028   79.942   11.225   79.942   11.225   79.942   11.225   81.773   5.9028   81.773   5.9028 0.000000 0.000000 
1 1 1    7    7    7 o   50.757   9.4180   33.292   10.113   33.292   10.113   33.292   10.113   50.757   9.4180   50.757   9.4180 0.000000 0.000000 
1 1 1    7    7    8 o   70.593   6.8670   60.321   11.162   60.321   11.162   60.321   11.162   70.593   6.8670   70.593   6.8670 -0.000000 0.000000 
1 1 1    7    7    9 f  176.642   3.8140  367.772   15.840  367.772   15.840  367.772   15.840  176.642   3.8140  176.642   3.8140 0.000000 0.000000 
1 1 1    7    7   10 o  127.434   3.8026  191.652   11.383  191.652   11.383  191.652   11.383  127.434   3.8026  127.434   3.8026 0.000000 0.000000 
1 1 1    7    7   11 o  196.477   3.9322  454.921   18.168  454.921   18.168  454.921   18.168  196.477   3.9322  196.477   3.9322 0.000000 0.000000 
1 1 1    7    7   12 o  537.710   7.1582  3406.40   90.558  3406.40   90.558  3406.40   90.558  537.710   7.1582  537.710   7.1582 -0.000000 0.000000 
1 1 1    7    7   13 f   86.173   6.1448   88.754   12.318   88.754   12.318   88.754   12.318   86.173   6.1448   86.173   6.1448 0.000000 0.000000 
1 1 1    7    7   14 o  593.813   7.7971  4154.91  108.933  4154.91  108.933  4154.91  108.933  593.813   7.7971  593.813   7.7971 0.000000 0.000000 
1 1 1    7    7   15 o  311.779   4.8229  1145.12   35.373  1145.12   35.373  1145.12   35.373  311.779   4.8229  311.779   4.8229 -0.000000 0.000000 
1 1 1    7    7   16 o  482.135   6.5590  2738.71   74.400  2738.71   74.400  2738.71   74.400  482.135   6.5590  482.135   6.5590 -0.000000 0.000000 
1 1 1    7    7   18 o  132.801   3.9954  208.160   12.463  208.160   12.463  208.160   12.463  132.801   3.9954  132.801   3.9954 0.000000 0.000000 
1 1 1    7    7   19 o  147.143   3.9413  255.410   13.628  255.410   13.628  255.410   13.628  147.143   3.9413  147.143   3.9413 0.000000 0.000000 
1 1 1    7    7   20 o  431.536   6.0284  2194.20   61.203  2194.20   61.203  2194.20   61.203  431.536   6.0284  431.536   6.0284 0.000000 0.000000 
1 1 1    7    7   21 o  262.342   6.3384  811.957   39.086  811.957   39.086  811.957   39.086  262.342   6.3384  262.342   6.3384 0.000000 0.000000 
1 1 1    7    7   23 o  129.970   4.2212  199.497   12.882  199.497   12.882  199.497   12.882  129.970   4.2212  129.970   4.2212 0.000000 0.000000 
1 1 1    7    7   25 o  203.310   4.2234  487.289   20.190  487.289   20.190  487.289   20.190  203.310   4.2234  203.310   4.2234 0.000000 0.000000 
1 1 1    7    7   26 o   23.078   12.332   8.9984   9.1427   8.9984   9.1427   8.9984   9.1427   23.078   12.332   23.078   12.332 -0.000000 0.000000 
1 1 1    7    7   27 o  145.875   6.3785  252.142   21.805  252.142   21.805  252.142   21.805  145.875   6.3785  145.875   6.3785 -0.000000 0.000000 
1 1 1    7    7   28 o  106.178   7.2697  134.733   17.972  134.733   17.972  134.733   17.972  106.178   7.2697  106.178   7.2697 -0.000000 0.000000 
1 1 1    7    7   29 o   89.127   5.4275   94.604   11.289   94.604   11.289   94.604   11.289   89.127   5.4275   89.127   5.4275 -0.000000 0.000000 
1 1 1    7    7   30 o  375.449   5.5940  1661.70   49.409  1661.70   49.409  1661.70   49.409  375.449   5.5940  375.449   5.5940 0.000000 0.000000 
1 1 1    7    7   31 f  493.627   9.5497  2880.14  110.859  2880.14  110.859  2880.14  110.859  493.627   9.5497  493.627   9.5497 0.000000 0.000000 
1 1 1    7    7   33 o  222.128   6.4244  583.201   33.524  583.201   33.524  583.201   33.524  222.128   6.4244  222.128   6.4244 0.000000 0.000000 
1 1 1    7    7   34 o  306.762   4.9580  1109.74   35.776  1109.74   35.776  1109.74   35.776  306.762   4.9580  306.762   4.9580 -0.000000 0.000000 
1 1 1    7    7   35 o  794.030   10.218  7469.88  190.887  7469.88  190.887  7469.88  190.887  794.030   10.218  794.030   10.218 0.000000 0.000000 
1 1 1    7    7   36 o   12.021   8.5282 -13.4527   10.163 -13.4527   10.163 -13.4527   10.163   12.021   8.5282   12.021   8.5282 -0.000000 0.000000 
1 1 1    7    7   37 o   69.073   7.3571   58.240   11.619   58.240   11.619   58.240   11.619   69.073   7.3571   69.073   7.3571 0.000000 0.000000 
1 1 1    7    7   38 o  492.478   5.4890  2861.73   63.607  2861.73   63.607  2861.73   63.607  492.478   5.4890  492.478   5.4890 0.000000 0.000000 
1 1 1    7    7   39 o  160.678   7.0103  306.739   26.397  306.739   26.397  306.739   26.397  160.678   7.0103  160.678   7.0103 0.000000 0.000000 
1 1 1    7    7   40 o   51.471   10.498   35.036   11.249   35.036   11.249   35.036   11.249   51.471   10.498   51.471   10.498 0.000000 0.000000 
1 1 1    7    7   41 o  192.983   3.4995  439.288   15.884  439.288   15.884  439.288   15.884  192.983   3.4995  192.983   3.4995 -0.000000 0.000000 
1 1 1    7    7   42 o   43.469   8.7394   24.931   7.9269   24.931   7.9269   24.931   7.9269   43.469   8.7394   43.469   8.7394 0.000000 0.000000 
1 1 1    7    7   43 o  182.964   3.5082  395.251   15.095  395.251   15.095  395.251   15.095  182.964   3.5082  182.964   3.5082 -0.000000 0.000000 
1 1 1    7    7   44 o  140.172   3.6134  232.407   11.904  232.407   11.904  232.407   11.904  140.172   3.6134  140.172   3.6134 -0.000000 0.000000 
1 1 1    7    7   45 o  114.624   3.8939  155.906   10.478  155.906   10.478  155.906   10.478  114.624   3.8939  114.624   3.8939 0.000000 0.000000 
1 1 1    7    7   46 o  127.395   3.7551  192.660   11.237  192.660   11.237  192.660   11.237  127.395   3.7551  127.395   3.7551 -0.000000 0.000000 
1 1 1    7    7   47 o   59.931   6.1875   44.521   8.5148   44.521   8.5148   44.521   8.5148   59.931   6.1875   59.931   6.1875 0.000000 0.000000 
1 1 1    7    7   48 o  156.507   3.6492  291.770   13.426  291.770   13.426  291.770   13.426  156.507   3.6492  156.507   3.6492 0.000000 0.000000 
1 1 1    7    7   49 o   93.538   4.6258  105.967   10.127  105.967   10.127  105.967   10.127   93.538   4.6258   93.538   4.6258 0.000000 0.000000 
1 1 1    7    7   50 o   13.403   8.9789  -1.3281   7.8970  -1.3281   7.8970  -1.3281   7.8970   13.403   8.9789   13.403   8.9789 -0.000000 0.000000 
1 1 1    7    7   51 o   32.755   11.915   19.244   8.4503   19.244   8.4503   19.244   8.4503   32.755   11.915   32.755   11.915 0.000000 0.000000 
1 1 1    7    7   52 o   15.453   10.075   2.3758   8.9195   2.3758   8.9195   2.3758   8.9195   15.453   10.075   15.453   10.075 0.000000 0.000000 
1 1 1    7    7   53 o   25.479   13.120   16.431   10.059   16.431   10.059   16.431   10.059   25.479   13.120   25.479   13.120 0.000000 0.000000 
1 1 1    8    0    0 o  306.409   6.5724  1106.62   47.350  1106.62   47.350  1106.62   47.350  306.409   6.5724  306.409   6.5724 -0.000000 0.000000 
1 1 1    8    0    1 o  800.293   10.161  7547.62  191.332  7547.62  191.332  7547.62  191.332  800.293   10.161  800.293   10.161 0.000000 0.000000 
1 1 1    8    0    2 o  293.164   6.3799  1013.23   43.975  1013.23   43.975  1013.23   43.975  293.164   6.3799  293.164   6.3799 -0.000000 0.000000 
1 1 1    8    0    3 o  229.283   5.5930  619.944   30.143  619.944   30.143  619.944   30.143  229.283   5.5930  229.283   5.5930 -0.000000 0.000000 
1 1 1    8    0    4 o  340.995   7.0256  1370.72   56.333  1370.72   56.333  1370.72   56.333  340.995   7.0256  340.995   7.0256 -0.000000 0.000000 
1 1 1    8    0    8 o  386.871   7.6683  1764.34   69.763  1764.34   69.763  1764.34   69.763  386.871   7.6683  386.871   7.6683 0.000000 0.000000 
1 1 1    8    0    9 o  179.129   5.0039  378.579   21.060  378.579   21.060  378.579   21.060  179.129   5.0039  179.129   5.0039 -0.000000 0.000000 
1 1 1    8    0   10 o  349.375   7.0956  1438.91   58.293  1438.91   58.293  1438.91   58.293  349.375   7.0956  349.375   7.0956 0.000000 0.000000 
1 1 1    8    0   11 o   55.924   5.8303   38.002   7.4833   38.002   7.4833   38.002   7.4833   55.924   5.8303   55.924   5.8303 -0.000000 0.000000 
1 1 1    8    0   12 o   51.395   6.1369   32.403   7.1440   32.403   7.1440   32.403   7.1440   51.395   6.1369   51.395   6.1369 -0.000000 0.000000 
1 1 1    8    0   13 o  215.812   5.2894  549.240   26.831  549.240   26.831  549.240   26.831  215.812   5.2894  215.812   5.2894 -0.000000 0.000000 
1 1 1    8    0   14 f  332.791   6.8168  1305.56   53.344  1305.56   53.344  1305.56   53.344  332.791   6.8168  332.791   6.8168 -0.000000 0.000000 
1 1 1    8    0   15 o   83.000   4.6018   81.834   8.9266   81.834   8.9266   81.834   8.9266   83.000   4.6018   83.000   4.6018 0.000000 0.000000 
1 1 1    8    0   16 o  458.077   8.7046  2473.96   93.773  2473.96   93.773  2473.96   93.773  458.077   8.7046  458.077   8.7046 -0.000000 0.000000 
1 1 1    8    0   17 o   47.010   4.9788   26.878   5.3675   26.878   5.3675   26.878   5.3675   47.010   4.9788   47.010   4.9788 -0.000000 0.000000 
1 1 1    8    0   18 o  274.024   4.3472  884.527   28.022  884.527   28.022  884.527   28.022  274.024   4.3472  274.024   4.3472 0.000000 0.000000 
1 1 1    8    0   19 o  213.862   3.8764  538.874   19.498  538.874   19.498  538.874   19.498  213.862   3.8764  213.862   3.8764 -0.000000 0.000000 
1 1 1    8    0   20 o  919.555   11.617  9972.13  251.341  9972.13  251.341  9972.13  251.341  919.555   11.617  919.555   11.617 -0.000000 0.000000 
1 1 1    8    0   21 o  770.576   13.996  7012.49  253.647  7012.49  253.647  7012.49  253.647  770.576   13.996  770.576   13.996 -0.000000 0.000000 
1 1 1    8    0   22 o  382.426   7.8880  1724.81   70.932  1724.81   70.932  1724.81   70.932  382.426   7.8880  382.426   7.8880 -0.000000 0.000000 
1 1 1    8    0   23 o  399.553   5.6856  1880.79   53.444  1880.79   53.444  1880.79   53.444  399.553   5.6856  399.553   5.6856 0.000000 0.000000 
1 1 1    8    0   24 o  413.450   8.3600  2016.45   81.278  2016.45   81.278  2016.45   81.278  413.450   8.3600  413.450   8.3600 -0.000000 0.000000 
1 1 1    8    0   25 o  154.633   5.9219  282.808   21.481  282.808   21.481  282.808   21.481  154.633   5.9219  154.633   5.9219 -0.000000 0.000000 
1 1 1    8    0   26 o   17.526   11.568  -2.7513   12.314  -2.7513   12.314  -2.7513   12.314   17.526   11.568   17.526   11.568 -0.000000 0.000000 
1 1 1    8    0   27 o  215.036   4.1223  544.969   20.847  544.969   20.847  544.969   20.847  215.036   4.1223  215.036   4.1223 -0.000000 0.000000 
1 1 1    8    0   28 o  338.122   7.3655  1349.02   58.554  1349.02   58.554  1349.02   58.554  338.122   7.3655  338.122   7.3655 -0.000000 0.000000 
1 1 1    8    0   29 o  496.274   6.7436  2903.30   78.737  2903.30   78.737  2903.30   78.737  496.274   6.7436  496.274   6.7436 0.000000 0.000000 
1 1 1    8    0   30 o  144.458   4.2577  246.340   14.448  246.340   14.448  246.340   14.448  144.458   4.2577  144.458   4.2577 -0.000000 0.000000 
1 1 1    8    0   31 o   9.8513   7.0971 -14.7354   8.2058 -14.7354   8.2058 -14.7354   8.2058   9.8513   7.0971   9.8513   7.0971 0.000000 0.000000 
1 1 1    8    0   32 f  536.102   7.2131  3389.45   90.978  3389.45   90.978  3389.45   90.978  536.102   7.2131  536.102   7.2131 0.000000 0.000000 
1 1 1    8    0   33 o  248.965   6.6849  732.063   39.108  732.063   39.108  732.063   39.108  248.965   6.6849  248.965   6.6849 0.000000 0.000000 
1 1 1    8    0   34 o  169.824   4.3840  340.306   17.497  340.306   17.497  340.306   17.497  169.824   4.3840  169.824   4.3840 -0.000000 0.000000 
1 1 1    8    0   35 o  398.767   5.7811  1874.97   54.234  1874.97   54.234  1874.97   54.234  398.767   5.7811  398.767   5.7811 0.000000 0.000000 
1 1 1    8    0   36 o   15.247   10.503  -9.3062   12.481  -9.3062   12.481  -9.3062   12.481   15.247   10.503   15.247   10.503 -0.000000 0.000000 
1 1 1    8    0   37 o   70.751   9.8099   62.487   15.439   62.487   15.439   62.487   15.439   70.751   9.8099   70.751   9.8099 0.000000 0.000000 
1 1 1    8    0   38 o  144.745   7.4954  249.372   25.379  249.372   25.379  249.372   25.379  144.745   7.4954  144.745   7.4954 0.000000 0.000000 
1 1 1    8    0   39 o  235.855   4.5843  656.315   25.427  656.315   25.427  656.315   25.427  235.855   4.5843  235.855   4.5843 -0.000000 0.000000 
1 1 1    8    0   40 o  363.762   5.5041  1561.71   47.101  1561.71   47.101  1561.71   47.101  363.762   5.5041  363.762   5.5041 0.000000 0.000000 
1 1 1    8    0   41 f   97.549   5.9338  113.517   13.508  113.517   13.508  113.517   13.508   97.549   5.9338   97.549   5.9338 -0.000000 0.000000 
1 1 1    8    0   42 o   37.874   14.284   23.051   11.923   23.051   11.923   23.051   11.923   37.874   14.284   37.874   14.284 -0.000000 0.000000 
1 1 1    8    0   43 o  283.316   4.8997  947.672   32.651  947.672   32.651  947.672   32.651  283.316   4.8997  283.316   4.8997 0.000000 0.000000 
1 1 1    8    0   44 o  390.380   5.7989  1801.93   53.256  1801.93   53.256  1801.93   53.256  390.380   5.7989  390.380   5.7989 -0.000000 0.000000 
1 1 1    8    0   45 o  126.289   5.3033  189.523   15.701  189.523   15.701  189.523   15.701  126.289   5.3033  126.289   5.3033 -0.000000 0.000000 
1 1 1    8    0   46 o  191.595   4.5606  434.671   20.540  434.671   20.540  434.671   20.540  191.595   4.5606  191.595   4.5606 -0.000000 0.000000 
1 1 1    8    0   47 o   82.587   6.7128   82.879   12.850   82.879   12.850   82.879   12.850   82.587   6.7128   82.587   6.7128 0.000000 0.000000 
1 1 1    8    0   48 o   17.556   9.3748   5.4252   5.2797   5.4252   5.2797   5.4252   5.2797   17.556   9.3748   17.556   9.3748 0.000000 0.000000 
1 1 1    8    0   49 o   53.407   5.1007   34.947   6.2773   34.947   6.2773   34.947   6.2773   53.407   5.1007   53.407   5.1007 0.000000 0.000000 
1 1 1    8    0   50 o  121.679   3.0076  175.759   8.6017  175.759   8.6017  175.759   8.6017  121.679   3.0076  121.679   3.0076 0.000000 0.000000 
1 1 1    8    0   51 o   40.996   5.7097   21.479   5.2037   21.479   5.2037   21.479   5.2037   40.996   5.7097   40.996   5.7097 0.000000 0.000000 
1 1 1    8    0   52 o   68.397   3.9934   56.723   6.3785   56.723   6.3785   56.723   6.3785   68.397   3.9934   68.397   3.9934 0.000000 0.000000 
1 1 1    8    0   53 o   80.706   3.8702   79.008   7.3131   79.008   7.3131   79.008   7.3131   80.706   3.8702   80.706   3.8702 0.000000 0.000000 
1 1 1    8    0   54 o   29.171   10.638   15.266   6.7272   15.266   6.7272   15.266   6.7272   29.171   10.638   29.171   10.638 0.000000 0.000000 
1 1 1    8    0   55 o   39.005   8.1133   22.339   6.5683   22.339   6.5683   22.339   6.5683   39.005   8.1133   39.005   8.1133 0.000000 0.000000 
1 1 1    8    1    0 o  432.611   5.9467  2204.40   60.525  2204.40   60.525  2204.40   60.525  432.611   5.9467  432.611   5.9467 0.000000 0.000000 
1 1 1    8    1    1 o  149.339   2.8720  262.504   10.095  227.046   16.103  285.460   12.957  138.865   4.9269  155.725   3.5350 -16.86058 6.063888 
1 1 1    8    1    2 o  353.787   4.1915  1473.52   34.903  1759.82   73.550  1390.31   39.651  386.446   8.0863  343.630   4.9025 42.81595 9.456374 
1 1 1    8    1    3 o  424.490   4.7780  2121.54   47.738  1990.81   75.683  2207.92   61.519  411.045   7.8229  432.986   6.0366 -21.94141 9.881152 
1 1 1    8    1    4 o  424.329   4.7913  2119.94   47.852  1855.80   68.212  2375.90   67.147  396.893   7.3020  449.137   6.3519 -52.24402 9.678066 
1 1 1    8    1    5 o  312.214   4.6950  1147.65   34.501   0.0000   0.0000  1147.65   34.501  ?   ?   312.214   4.6950 0.000000 4.695032 
1 1 1    8    1    6 o  175.727   3.6144  363.500   14.949   0.0000   0.0000  363.500   14.949  ?   ?   175.727   3.6144 0.000000 3.614378 
1 1 1    8    1    7 o  615.142   7.9966  4458.77  115.778  4589.02  170.191  4346.57  157.963  623.627   11.595  607.003   11.057 16.62433 16.02143 
1 1 1    8    1    8 o  681.249   8.7605  5469.93  140.470  5362.76  192.327  5592.46  205.650  674.079   12.122  688.268   12.695 -14.18909 17.55295 
1 1 1    8    1    9 o  388.922   4.4601  1780.78   40.828  1745.46   68.428  1800.31   50.876  384.906   7.5532  391.008   5.5281 -6.102020 9.360060 
1 1 1    8    1   10 o  287.406   3.6310  972.343   24.562  889.806   38.088  1031.10   32.137  274.880   5.8871  295.939   4.6138 -21.05948 7.479668 
1 1 1    8    1   11 o  214.127   3.1298  539.686   15.774  497.834   24.941  567.587   20.364  205.623   5.1534  219.580   3.9403 -13.95659 6.487118 
1 1 1    8    1   12 o  785.068   8.1445  7262.51  150.493  7577.31  276.862  7130.48  179.293  800.752   14.690  777.678   9.7953 23.07343 17.65621 
1 1 1    8    1   13 o  199.473   3.0302  468.340   14.227  481.717   24.439  461.483   17.497  202.269   5.1334  197.998   3.7546 4.270447 6.359902 
1 1 1    8    1   14 o  555.493   7.3139  3635.14   95.625   0.0000   0.0000  3635.14   95.625  ?   ?   555.493   7.3139 0.000000 7.313865 
1 1 1    8    1   15 o  348.636   5.0029  1431.10   41.052  1305.91   51.326  1653.40   68.396  332.981   6.5489  374.611   7.7572 -41.62915 10.15193 
1 1 1    8    1   16 o  157.803   3.3368  293.116   12.393  313.585   18.040  274.819   17.055  163.203   4.6963  152.782   4.7429 10.42101 6.674597 
1 1 1    8    1   17 o  636.725   8.2543  4777.45  123.703  5041.72  187.456  4573.60  164.641  653.588   12.186  622.640   11.235 30.94727 16.57419 
1 1 1    8    1   18 f  151.636   5.5073  270.758   19.656   0.0000   0.0000  270.758   19.656  ?   ?   151.636   5.5073 0.000000 5.507288 
1 1 1    8    1   19 o  605.694   11.248  4328.44  160.353   0.0000   0.0000  4328.44  160.353  ?   ?   605.694   11.248 0.000000 11.24807 
1 1 1    8    1   20 f  447.206   8.7753  2357.35   92.367   0.0000   0.0000  2357.35   92.367  ?   ?   447.206   8.7753 0.000000 8.775292 
1 1 1    8    1   21 f  331.065   4.8925  1290.52   38.123   0.0000   0.0000  1290.52   38.123  ?   ?   331.065   4.8925 0.000000 4.892483 
1 1 1    8    1   22 o  549.427   7.2694  3556.70   94.006   0.0000   0.0000  3556.70   94.006  ?   ?   549.427   7.2694 0.000000 7.269383 
1 1 1    8    1   23 o  360.829   4.2688  1532.86   36.254   0.0000   0.0000  1532.86   36.254  ?   ?   360.829   4.2688 0.000000 4.268822 
1 1 1    8    1   24 o  204.579   4.0416  492.729   19.461   0.0000   0.0000  492.729   19.461  ?   ?   204.579   4.0416 0.000000 4.041647 
1 1 1    8    1   25 o  151.161   3.8080  269.003   13.548   0.0000   0.0000  269.003   13.548  ?   ?   151.161   3.8080 0.000000 3.808044 
1 1 1    8    1   26 o  146.614   3.0887  253.032   10.658  247.196   17.439  256.512   13.466  144.882   5.1140  147.608   3.8761 -2.726212 6.416912 
1 1 1    8    1   27 o  356.153   5.2480  1493.89   43.993   0.0000   0.0000  1493.89   43.993  ?   ?   356.153   5.2480 0.000000 5.248025 
1 1 1    8    1   28 o  587.953   7.7534  4075.22  107.296   0.0000   0.0000  4075.22  107.296  ?   ?   587.953   7.7534 0.000000 7.753447 
1 1 1    8    1   29 o  251.778   4.3948  746.448   26.044   0.0000   0.0000  746.448   26.044  ?   ?   251.778   4.3948 0.000000 4.394830 
1 1 1    8    1   30 o  214.095   5.7538  539.964   28.994   0.0000   0.0000  539.964   28.994  ?   ?   214.095   5.7538 0.000000 5.753780 
1 1 1    8    1   31 o  364.023   4.3579  1560.37   37.338  1512.72   61.414  1588.31   47.028  358.234   7.2837  367.208   5.4412 -8.974152 9.091701 
1 1 1    8    1   32 o  211.098   3.4023  524.615   16.905  489.385   26.868  547.700   21.749  203.825   5.6005  215.670   4.2846 -11.84532 7.051464 
1 1 1    8    1   33 o  329.981   4.1192  1282.10   31.992  1232.76   52.140  1311.90   40.516  323.419   6.8495  333.743   5.1578 -10.32416 8.574322 
1 1 1    8    1   34 o  448.001   5.0795  2363.93   53.561  2318.91   89.812  2388.78   66.725  443.372   8.6064  450.250   6.2964 -6.878113 10.66368 
1 1 1    8    1   35 o  277.443   3.8102  906.317   24.881  959.776   44.358  881.776   30.054  285.367   6.6042  273.628   4.6666 11.73987 8.086600 
1 1 1    8    1   36 o  156.893   4.1785  289.870   15.430  294.801   21.571  284.704   22.081  158.174   5.7941  155.434   6.0357 2.740341 8.366689 
1 1 1    8    1   37 o  180.372   5.9658  383.429   25.327   0.0000   0.0000  383.429   25.327  ?   ?   180.372   5.9658 0.000000 5.965778 
1 1 1    8    1   38 o  111.300   3.7053  145.871   9.7066  152.850   14.057  139.510   13.420  113.897   5.2436  108.813   5.2398 5.083817 7.412893 
1 1 1    8    1   39 o  152.918   2.7250  275.284   9.8079  234.023   16.433  298.114   12.224  140.938   4.9539  159.121   3.2638 -18.18326 5.932453 
1 1 1    8    1   40 o  186.657   3.2346  410.218   14.211  413.967   20.439  406.710   19.771  187.461   4.6324  185.815   4.5208 1.646164 6.472718 
1 1 1    8    1   41 o  104.037   4.0941  127.474   10.025  113.121   14.245  141.560   14.112   97.760   6.2231  109.602   5.4703 -11.84238 8.285633 
1 1 1    8    1   42 o   67.300   3.5545   53.482   5.6105   59.889   9.2062   49.696   7.0764   71.071   5.5475   64.783   4.6723 6.288300 7.252903 
1 1 1    8    1   43 o  173.621   2.4821  354.859   10.143  363.832   14.938  347.184   13.817  175.772   3.6108  171.709   3.4187 4.062790 4.972462 
1 1 1    8    1   44 f  184.858   2.4949  402.303   10.855  417.287   16.165  389.998   14.649  188.230   3.6488  181.980   3.4202 6.250198 5.001120 
1 1 1    8    1   45 o  140.870   2.5731  233.648   8.5313  216.781   12.381  248.894   11.772  135.649   3.8780  145.366   3.4406 -9.717087 5.184286 
1 1 1    8    1   46 o  211.938   2.5172  528.913   12.556  497.388   17.388  563.268   18.152  205.463   3.5956  218.652   3.5271 -13.18889 5.036721 
1 1 1    8    1   47 o  224.898   2.5507  595.680   13.502  596.366   19.388  595.034   18.814  224.939   3.6620  224.697   3.5574 0.2416534 5.105427 
1 1 1    8    1   48 o   71.626   3.5134   60.484   5.9230   55.649   8.8500   64.407   7.9716   68.390   5.5458   73.721   4.6175 -5.330811 7.216427 
1 1 1    8    1   49 o   61.792   4.2083   45.290   6.0840   42.893   8.5678   47.727   8.6410   59.849   6.1707   63.213   5.8750 -3.363991 8.520148 
1 1 1    8    1   50 o   21.987   8.1350   4.5343   5.5801  -2.1752   8.4018   9.8295   7.4640   20.430   8.9967   29.082   9.4886 -8.652046 13.07568 
1 1 1    8    1   51 o   42.424   6.6175   21.934   6.3921   21.350   12.892   22.124   7.3604   41.363   12.321   42.387   7.6597 -1.023426 14.50803 
1 1 1    8    1   52 o   54.693   5.3412   35.863   6.7879   11.266   13.512   44.165   7.8503   33.793   12.628   60.706   5.5559 -26.91262 13.79630 
1 1 1    8    1   53 o   46.257   5.4622   25.806   5.8321   32.940   8.3463   19.000   8.1528   51.985   6.9993   38.833   9.0820 13.15210 11.46616 
1 1 1    8    1   54 o   63.246   4.0328   47.594   5.9720   55.254   9.1426   41.893   7.8872   67.796   5.7849   58.975   5.7555 8.820713 8.160319 
1 1 1    8    2    0 o  505.532   6.7452  3010.35   80.227  3010.35   80.227  3010.35   80.227  505.532   6.7452  505.532   6.7452 -0.000000 0.000000 
1 1 1    8    2    1 o  703.882   6.3860  5835.53  105.798  5475.03  134.994  6409.49  170.336  681.584   8.4149  737.266   9.8160 -55.68170 12.92921 
1 1 1    8    2    2 o  273.068   3.0867  877.690   19.839  792.072   25.100  1020.22   32.385  259.388   4.1112  294.369   4.6742 -34.98166 6.224941 
1 1 1    8    2    3 o  276.582   4.3708  900.599   28.453   0.0000   0.0000  900.599   28.453  ?   ?   276.582   4.3708 0.000000 4.370819 
1 1 1    8    2    4 o  527.086   4.9396  3271.11   61.281  3196.91   83.904  3355.95   89.715  520.955   6.8428  533.734   7.1416 -12.77808 9.890759 
1 1 1    8    2    5 o  341.587   4.0861  1373.62   32.852  1281.83   52.639  1432.18   42.044  329.879   6.7797  348.759   5.1220 -18.88004 8.496961 
1 1 1    8    2    6 o  229.052   2.8404  617.524   15.313  537.604   19.090  761.744   25.645  213.703   3.7954  254.370   4.2834 -40.66734 5.722954 
1 1 1    8    2    7 o  212.443   3.1633  531.234   15.817  569.685   29.375  515.534   18.771  219.947   5.6743  209.270   3.8109 10.67732 6.835285 
1 1 1    8    2    8 o  226.536   3.9729  604.128   21.183   0.0000   0.0000  604.128   21.183  ?   ?   226.536   3.9729 0.000000 3.972886 
1 1 1    8    2    9 o  184.715   5.4472  401.769   23.682  401.769   23.682   0.0000   0.0000  184.715   5.4472  ?   ?  0.000000 5.447185 
1 1 1    8    2   10 o  569.532   6.1086  3820.09   81.886  3916.79  103.648  3659.50  133.570  576.575   7.6376  557.065   10.187 19.50970 12.73233 
1 1 1    8    2   11 o  485.290   4.6117  2772.69   52.676  2704.54   72.010  2851.12   77.257  479.197   6.3845  491.993   6.6716 -12.79581 9.234347 
1 1 1    8    2   12 o  216.277   3.2201  550.589   16.392  642.836   32.886  520.095   18.908  233.636   5.9804  210.194   3.8219 23.44165 7.097328 
1 1 1    8    2   13 o  486.570   5.3207  2787.71   60.934  2660.94   98.265  2866.92   77.671  475.150   8.7866  493.354   6.6889 -18.20398 11.04288 
1 1 1    8    2   14 o  252.648   3.3738  751.355   20.062  706.140   32.055  780.471   25.723  244.881   5.5616  257.480   4.2445 -12.59886 6.996216 
1 1 1    8    2   15 o  517.268   5.6073  3150.78   68.268  3236.94   86.951  3012.31  110.229  524.199   7.0475  505.503   9.2646 18.69562 11.64040 
1 1 1    8    2   16 o  535.513   7.0908  3378.24   89.374  3382.17  127.660  3374.47  125.166  535.547   10.128  534.957   9.9408 0.5895386 14.19118 
1 1 1    8    2   17 o  451.719   5.0528  2402.57   53.721  2636.83  105.507  2320.58   62.418  472.924   9.4785  443.899   5.9742 29.02463 11.20421 
1 1 1    8    2   18 o  346.665   4.1726  1414.79   34.046  1277.81   53.191  1509.85   44.311  329.356   6.8616  358.084   5.2576 -28.72818 8.644286 
1 1 1    8    2   19 f  404.659   4.6481  1927.93   44.270  2113.15   86.699  1862.60   51.488  423.413   8.6997  397.708   5.5004 25.70456 10.29268 
1 1 1    8    2   20 o  423.040   4.1654  2106.89   41.475  2090.54   83.129  2112.31   47.857  421.156   8.3862  423.558   4.8005 -2.402222 9.662973 
1 1 1    8    2   21 o  1026.55   10.517 12432.01  254.109   0.0000   0.0000 12432.01  254.109  ?   ?   1026.55   10.517 0.000000 10.51706 
1 1 1    8    2   22 o  386.619   5.4625  1760.29   49.708   0.0000   0.0000  1760.29   49.708  ?   ?   386.619   5.4625 0.000000 5.462531 
1 1 1    8    2   23 o  335.731   4.0588  1327.00   32.072   0.0000   0.0000  1327.00   32.072  ?   ?   335.731   4.0588 0.000000 4.058755 
1 1 1    8    2   24 o  145.918   2.9285  250.627   10.058   0.0000   0.0000  250.627   10.058  ?   ?   145.918   2.9285 0.000000 2.928489 
1 1 1    8    2   25 o   79.566   7.0842   75.191   13.128   0.0000   0.0000   75.191   13.128  ?   ?    79.566   7.0842 0.000000 7.084243 
1 1 1    8    2   26 o  325.837   3.9796  1249.99   30.520   0.0000   0.0000  1249.99   30.520  ?   ?   325.837   3.9796 0.000000 3.979565 
1 1 1    8    2   27 o  435.633   4.2325  2234.50   43.398   0.0000   0.0000  2234.50   43.398  ?   ?   435.633   4.2325 0.000000 4.232527 
1 1 1    8    2   28 o  349.878   3.2259  1441.07   26.566  1329.55   53.938  1476.78   30.525  335.887   6.8227  354.171   3.6618 -18.28409 7.743268 
1 1 1    8    2   29 o  194.978   3.1376  447.527   14.399   0.0000   0.0000  447.527   14.399  ?   ?   194.978   3.1376 0.000000 3.137609 
1 1 1    8    2   30 o  342.603   5.0074  1382.41   40.379   0.0000   0.0000  1382.41   40.379  ?   ?   342.603   5.0074 0.000000 5.007407 
1 1 1    8    2   31 o  495.360   5.4770  2890.47   63.858   0.0000   0.0000  2890.47   63.858  ?   ?   495.360   5.4770 0.000000 5.477032 
1 1 1    8    2   32 o  508.911   6.8892  3052.45   82.520   0.0000   0.0000  3052.45   82.520  ?   ?   508.911   6.8892 0.000000 6.889222 
1 1 1    8    2   33 o   77.569   5.6739   71.261   10.287   0.0000   0.0000   71.261   10.287  ?   ?    77.569   5.6739 0.000000 5.673939 
1 1 1    8    2   34 o  131.320   2.9888  203.006   9.2379  224.572   12.797  179.540   13.349  138.104   3.9369  123.472   4.5934 14.63213 6.049702 
1 1 1    8    2   35 o  230.303   3.0424  624.393   16.492  635.389   22.973  612.701   23.689  232.287   4.2019  228.095   4.4125 4.192230 6.093084 
1 1 1    8    2   36 o  599.779   6.4254  4240.28   90.706  4273.16  112.199  4178.26  154.110  601.850   7.9205  594.456   11.014 7.394043 13.56664 
1 1 1    8    2   37 o  149.576   3.0402  263.398   10.703  277.058   14.705  248.007   15.609  153.382   4.0733  145.104   4.5702 8.277420 6.122018 
1 1 1    8    2   38 o  117.867   2.8245  163.552   7.8357  152.529   11.934  171.906   10.389  113.794   4.4556  120.825   3.6532 -7.030304 5.761814 
1 1 1    8    2   39 o  253.767   2.8263  758.140   16.881  833.220   28.677  718.325   20.883  265.955   4.5812  246.985   3.5923 18.96968 5.821693 
1 1 1    8    2   40 o  171.398   2.6594  345.838   10.729  344.805   16.816  346.547   13.933  171.101   4.1757  171.555   3.4505 -0.4537506 5.416836 
1 1 1    8    2   41 o  282.203   3.3249  937.695   22.084  1033.14   48.319  912.492   24.830  295.966   6.9364  278.364   3.7897 17.60175 7.904148 
1 1 1    8    2   42 o  238.136   2.7945  667.620   15.663  731.825   26.355  632.560   19.475  249.250   4.4924  231.771   3.5701 17.47839 5.738266 
1 1 1    8    2   43 o  256.456   2.8627  774.340   17.280  767.392   26.911  779.214   22.541  255.223   4.4798  257.223   3.7231 -2.000717 5.824997 
1 1 1    8    2   44 o  109.793   3.5226  141.972   9.1029  144.904   18.718  141.064   10.418  110.548   7.2338  109.428   4.0448 1.120789 8.287861 
1 1 1    8    2   45 o  100.205   3.5121  118.280   8.2833  131.236   11.805  105.715   11.626  105.508   4.7538   94.533   5.2456 10.97541 7.079174 
1 1 1    8    2   46 f  260.030   3.1953  796.518   19.556  838.464   28.915  761.154   26.549  266.645   4.6072  254.074   4.4396 12.57133 6.398158 
1 1 1    8    2   47 o  170.512   3.4880  342.673   13.998  350.906   25.472  339.111   16.756  172.259   6.2825  169.566   4.1983 2.692123 7.556141 
1 1 1    8    2   48 o   94.281   3.9052  104.858   8.6658   86.697   18.184  110.195   9.8571   84.778   9.2639   96.623   4.3343 -11.84547 10.22772 
1 1 1    8    2   49 o  127.319   2.7356  191.052   8.1978  191.062   11.605  191.042   11.582  127.227   3.8755  127.221   3.8678 0.6072998E-02 5.475329 
1 1 1    8    2   50 o   68.089   3.9035   54.944   6.2296   49.434   8.5936   61.047   9.0436   64.300   5.7386   71.564   5.4090 -7.264153 7.885957 
1 1 1    8    2   51 o   44.894   5.7020   24.320   5.8891   17.656   8.1390   31.644   8.5319   37.530   9.2688   50.954   7.3247 -13.42403 11.81365 
1 1 1    8    2   52 o   62.776   4.3098   46.892   6.3294   50.399   8.9663   43.408   8.9360   64.783   5.9468   59.977   6.4305 4.806347 8.758700 
1 1 1    8    2   53 o   18.196   7.7062   0.3844   5.7083   10.676   8.0340 -10.1084   8.1120   30.020   9.8467   16.215   7.7217 13.80530 12.51323 
1 1 1    8    2   54 o   57.199   5.7000   39.436   7.5715   40.877   9.2578   36.526   13.158   57.926   6.9277   53.463   10.828 4.463104 12.85418 
1 1 1    8    3    0 o  251.283   4.1585  743.813   24.580  743.813   24.580  743.813   24.580  251.283   4.1585  251.283   4.1585 0.000000 0.000000 
1 1 1    8    3    1 o  447.613   4.3156  2358.80   45.467  2320.62   62.918  2400.54   65.777  443.893   6.0221  451.462   6.1902 -7.569214 8.636253 
1 1 1    8    3    2 o  451.761   5.0322  2403.06   53.507  2239.91   84.221  2513.48   69.287  435.964   8.2077  461.950   6.3725 -25.98578 10.39109 
1 1 1    8    3    3 o  826.689   7.4081  8051.91  144.144  8425.41  217.731  7760.48  192.327  845.073   10.947  811.196   10.073 33.87628 14.87606 
1 1 1    8    3    4 o  384.851   4.4442  1743.74   40.256  1841.83   74.787  1703.72   47.766  395.344   8.0372  380.375   5.3353 14.96832 9.646891 
1 1 1    8    3    5 o  427.232   4.8146  2149.08   48.414  2080.06   80.534  2188.14   60.583  420.127   8.1443  431.041   5.9716 -10.91409 10.09895 
1 1 1    8    3    6 o  642.643   5.8789  4863.69   88.922  4710.77  119.872  5050.79  132.598  632.261   8.0552  654.620   8.6060 -22.35828 11.78769 
1 1 1    8    3    7 o  414.015   4.0635  2017.89   39.597  1966.51   54.145  2076.97   58.056  408.646   5.6294  419.953   5.8735 -11.30765 8.135649 
1 1 1    8    3    8 o  413.339   4.0561  2011.30   39.460  1972.97   54.440  2053.73   57.278  409.316   5.6508  417.600   5.8275 -8.284790 8.117355 
1 1 1    8    3    9 o  369.233   4.3207  1605.03   37.549  1635.15   66.995  1591.24   45.340  372.529   7.6408  367.610   5.2402 4.919281 9.265075 
1 1 1    8    3   10 o  254.136   3.4383  760.244   20.566  754.323   36.005  763.111   25.056  253.080   6.0445  254.600   4.1813 -1.519379 7.349785 
1 1 1    8    3   11 o  378.405   5.4532  1686.14   48.568  1550.55   61.666  1907.66   78.821  362.789   7.2218  402.334   8.3236 -39.54501 11.01984 
1 1 1    8    3   12 o  522.543   9.8703  3219.76  121.395   0.0000   0.0000  3219.76  121.395  ?   ?   522.543   9.8703 0.000000 9.870301 
1 1 1    8    3   13 o  431.273   8.5185  2192.12   86.469   0.0000   0.0000  2192.12   86.469  ?   ?   431.273   8.5185 0.000000 8.518461 
1 1 1    8    3   14 f  455.176   6.1955  2440.15   66.375  2455.72   95.561  2425.65   92.262  456.435   8.8952  453.652   8.6408 2.782806 12.40115 
1 1 1    8    3   16 o  397.586   3.9657  1860.89   37.111  1914.67   77.536  1844.91   42.266  403.076   8.1728  395.855   4.5364 7.220337 9.347396 
1 1 1    8    3   17 o  445.266   4.3236  2334.14   45.312  2482.16   98.861  2294.77   50.983  458.851   9.1539  441.470   4.9065 17.38123 10.38595 
1 1 1    8    3   18 o  525.110   4.9477  3246.74   61.150  3114.69  116.090  3297.45   71.939  513.945   9.5969  529.144   5.7762 -15.19873 11.20115 
1 1 1    8    3   19 o  150.223   2.6350  265.618   9.3168  322.888   22.077  253.208   10.277  165.582   5.6648  146.669   2.9769 18.91306 6.399375 
1 1 1    8    3   20 o  251.335   3.0106  743.554   17.810  694.493   34.718  761.076   20.748  242.824   6.0745  254.270   3.4668 -11.44606 6.994163 
1 1 1    8    3   21 o  349.992   3.6346  1442.02   29.941  1611.41   68.910  1402.59   33.243  369.761   7.9180  345.160   4.0920 24.60068 8.912805 
1 1 1    8    3   22 o  186.034   4.0950  407.455   17.930  412.966   26.051  402.494   24.717  187.245   5.9110  184.862   5.6806 2.383255 8.198145 
1 1 1    8    3   23 o  617.019   5.7041  4484.12   82.838  4111.80  145.884  4661.30  100.637  590.257   10.501  628.980   6.7979 -38.72253 12.50907 
1 1 1    8    3   24 o  237.719   4.3633  665.377   24.413  626.621   33.235  710.797   35.979  230.635   6.1224  245.634   6.2232 -14.99887 8.729939 
1 1 1    8    3   25 o  232.773   4.3300  637.984   23.723  617.514   33.293  659.095   33.810  228.946   6.1784  236.533   6.0731 -7.586975 8.663454 
1 1 1    8    3   26 o  288.705   3.8420  981.325   26.107  955.450   45.136  994.334   32.003  284.746   6.7346  290.582   4.6793 -5.835876 8.200682 
1 1 1    8    3   27 o  406.909   4.7358  1949.88   45.356  1955.21   79.660  1947.32   55.173  407.177   8.3122  406.575   5.7655 0.6014709 10.11597 
1 1 1    8    3   28 o  132.550   4.4822  206.894   13.984  204.669   20.697  208.762   18.968  131.613   6.7034  133.112   6.0542 -1.498672 9.032640 
1 1 1    8    3   29 o  223.556   3.0093  588.320   15.834  573.415   21.971  604.429   22.841  220.674   4.2301  226.562   4.2833 -5.887665 6.019982 
1 1 1    8    3   30 o  342.410   3.6090  1380.36   29.086  1347.24   40.739  1414.79   41.539  338.204   5.1179  346.582   5.0922 -8.377319 7.219607 
1 1 1    8    3   31 o  107.322   2.6020  135.578   6.5728  165.074   11.976  122.865   7.8627  118.400   4.2977  102.160   3.2700 16.23978 5.400241 
1 1 1    8    3   32 o  401.554   3.5887  1898.40   33.918  1798.61   49.900  1984.09   46.242  390.751   5.4257  410.449   4.7866 -19.69849 7.235331 
1 1 1    8    3   33 o  403.818   3.6069  1919.90   34.282  1957.33   55.387  1896.66   43.648  407.595   5.7734  401.310   4.6210 6.285248 7.395023 
1 1 1    8    3   34 o  182.445   2.5094  391.810   10.776  376.489   16.539  403.110   14.204  178.813   3.9298  185.043   3.2613 -6.229645 5.106842 
1 1 1    8    3   35 o  207.147   3.2905  505.188   16.043  477.515   27.109  520.104   19.903  201.309   5.7215  210.161   4.0236 -8.851974 6.994594 
1 1 1    8    3   36 o   97.877   3.6400  112.802   8.3854  106.985   15.019  115.437   10.108   95.016   6.7597   99.001   4.3377 -3.985695 8.031754 
1 1 1    8    3   37 f  273.483   3.2175  880.611   20.711  888.446   41.397  877.995   23.919  274.504   6.4072  273.055   3.7218 1.449005 7.409750 
1 1 1    8    3   38 o  206.142   2.6431  500.260   12.824  513.351   20.558  491.921   16.408  208.769   4.1838  204.394   3.4106 4.375168 5.397804 
1 1 1    8    3   39 o   77.147   4.3776   70.332   7.9160   72.632   10.400   67.165   12.204   78.294   5.6826   75.135   6.9811 3.158455 9.001527 
1 1 1    8    3   40 o  163.589   2.6835  315.049   10.333  312.407   16.150  316.879   13.444  162.861   4.2132  164.045   3.4820 -1.183762 5.465793 
1 1 1    8    3   41 o  260.655   3.7789  800.104   23.184  807.646   39.503  796.141   28.633  261.711   6.4130  259.961   4.6797 1.750244 7.938865 
1 1 1    8    3   42 o  276.488   3.8298  900.321   24.923  875.144   29.457  963.757   46.756  272.550   4.5919  285.816   6.9503 -13.26605 8.330205 
1 1 1    8    3   43 o  297.709   3.9655  1043.99   27.786  1031.68   33.382  1071.76   50.136  295.886   4.7934  301.342   7.0687 -5.456116 8.540716 
1 1 1    8    3   44 o   70.179   5.8714   58.505   9.6093   56.666   15.463   59.662   12.265   68.467   9.8814   70.671   7.4877 -2.204536 12.39791 
1 1 1    8    3   45 o   53.026   7.4493   33.891   9.0407   35.103   15.095   33.213   11.290   53.225   12.297   52.117   9.5556 1.107079 15.57298 
1 1 1    8    3   46 o  204.511   3.0606  492.712   14.732  500.599   20.451  484.203   21.242  206.046   4.2169  202.621   4.4541 3.425217 6.133598 
1 1 1    8    3   47 o  146.122   3.1560  251.624   10.854  241.535   14.575  264.188   16.265  143.076   4.3279  149.608   4.6190 -6.531982 6.329779 
1 1 1    8    3   48 o  163.881   3.0872  316.595   11.908  330.458   16.425  301.237   17.289  167.315   4.1710  159.693   4.5997 7.621490 6.209225 
1 1 1    8    3   49 o   23.549   8.5603   5.4711   6.1371   4.1689   8.3015   7.0405   9.1134   24.599   9.7114   27.680   10.366 -3.081469 14.20406 
1 1 1    8    3   50 o   37.195   7.9942   17.179   6.7902   27.189   8.6290   0.8998   11.004   47.017   8.0892   25.255   10.698 21.76169 13.41205 
1 1 1    8    3   51 o   50.576   6.1855   30.913   7.2097   44.550   9.3338   10.742   11.352   60.748   6.6360   32.074   11.645 28.67373 13.40306 
1 1 1    8    3   52 o   59.383   5.3867   42.283   7.4470   53.045   9.6999   26.832   11.622   66.364   6.2848   45.864   10.923 20.50082 12.60171 
1 1 1    8    3   53 o   19.085   8.0824   0.4814   6.2789   4.2665   8.6141  -3.8094   9.1714   24.753   9.8543   20.393   9.1624 4.359793 13.45571 
1 1 1    8    3   54 o   40.367   8.8374   20.619   8.1636   49.868   16.843   11.639   9.3331   62.102   11.957   31.405   10.621 30.69730 15.99291 
1 1 1    8    4    0 o  251.507   4.1670  745.144   24.652  745.144   24.652  745.144   24.652  251.507   4.1670  251.507   4.1670 0.000000 0.000000 
1 1 1    8    4    1 o  200.162   3.7917  471.645   17.863  471.645   17.863   0.0000   0.0000  200.162   3.7917  ?   ?  0.000000 3.791735 
1 1 1    8    4    2 o  489.786   4.6473  2824.46   53.574  2787.32   74.414  2864.42   77.193  486.446   6.4994  493.117   6.6509 -6.671021 9.299337 
1 1 1    8    4    3 o  227.316   2.8204  608.210   15.090  596.088   20.937  621.315   21.768  225.021   3.9531  229.732   4.0258 -4.710648 5.642148 
1 1 1    8    4    4 o  530.487   4.9760  3313.60   62.130  3542.42   95.975  3148.53   81.515  548.316   7.4367  516.992   6.6990 31.32385 10.00903 
1 1 1    8    4    5 o  375.268   4.3739  1657.98   38.632  1566.15   62.520  1714.71   49.136  364.593   7.2855  381.589   5.4709 -16.99585 9.110970 
1 1 1    8    4    6 o  545.138   5.0943  3499.23   65.364  3772.09  102.140  3309.98   85.062  565.792   7.6699  530.073   6.8180 35.71838 10.26219 
1 1 1    8    4    7 o   89.590   2.6642   94.472   5.6179   72.041   7.5687  121.992   8.3833   78.117   4.1312  101.800   3.4988 -23.68354 5.413751 
1 1 1    8    4    8 o  661.367   6.0342  5151.60   93.931  5323.28  139.339  5008.59  127.171  672.000   8.8096  651.897   8.2882 20.10370 12.09563 
1 1 1    8    4    9 o  181.820   3.0524  389.125   13.062  351.827   21.777  410.086   16.325  172.852   5.3528  186.644   3.7162 -13.79282 6.516325 
1 1 1    8    4   11 o  351.523   5.0996  1455.02   42.192   0.0000   0.0000  1455.02   42.192  ?   ?   351.523   5.0996 0.000000 5.099566 
1 1 1    8    4   12 f  588.938   7.7072  4087.08  106.834  3959.74  144.905  4238.74  158.133  579.356   10.627  599.336   11.210 -19.98029 15.44627 
1 1 1    8    4   13 o  474.605   5.2421  2652.40   58.558  2783.19  108.773  2599.03   69.486  485.835   9.5123  469.744   6.2848 16.09009 11.40102 
1 1 1    8    4   14 o  443.447   4.3090  2315.13   44.974  2306.73   90.122  2317.92   51.898  442.369   8.6557  443.684   4.9697 -1.314301 9.980919 
1 1 1    8    4   15 o  130.507   3.1503  200.485   9.6770  192.203   16.929  204.504   11.794  127.752   5.6303  131.802   3.8017 -4.049980 6.793567 
1 1 1    8    4   16 o  358.580   4.2980  1513.80   36.274  1397.42   57.306  1591.61   46.857  344.398   7.0696  367.636   5.4151 -23.23743 8.905194 
1 1 1    8    4   17 o  450.149   5.0703  2386.08   53.720  2477.58   97.873  2346.62   64.267  458.402   9.0713  446.352   6.1173 12.04971 10.94119 
1 1 1    8    4   18 o  1020.99   10.479 12299.25  251.817 12696.82  457.642 12126.60  301.577  1034.41   18.797  1013.20   12.646 21.20905 22.65492 
1 1 1    8    4   19 o  311.601   3.3871  1142.97   24.841  1137.46   50.406  1144.74   28.549  310.714   6.8925  311.828   3.8898 -1.114319 7.914353 
1 1 1    8    4   20 o  432.496   4.9263  2202.65   50.147  2169.44   85.456  2220.10   61.932  428.968   8.4639  434.138   6.0609 -5.169495 10.41021 
1 1 1    8    4   21 o  1002.16   10.300 11852.05  242.952 11376.65  394.211 12143.20  308.506  979.485   17.100  1013.59   12.932 -34.10553 21.43881 
1 1 1    8    4   22 o  243.094   4.3735  695.809   25.023  647.144   33.762  755.131   37.276  234.381   6.1201  253.176   6.2554 -18.79543 8.751315 
1 1 1    8    4   23 o  326.675   4.0787  1256.47   31.360  1228.69   53.482  1271.03   38.714  322.893   7.0373  328.523   5.0068 -5.630127 8.636608 
1 1 1    8    4   24 o  626.477   6.6762  4624.82   98.442  4653.98  171.864  4610.59  120.096  627.614   11.634  625.310   8.1599 2.303284 14.21075 
1 1 1    8    4   25 o  392.025   3.9785  1809.48   36.710  1778.41   50.886  1843.19   53.010  388.555   5.5641  395.559   5.6937 -7.004211 7.961033 
1 1 1    8    4   26 o  328.323   3.5494  1269.09   27.428  1285.49   39.352  1253.60   38.251  330.370   5.0608  326.249   4.9813 4.120514 7.101076 
1 1 1    8    4   27 o  534.481   5.0582  3364.70   63.631  3330.62   88.748  3400.76   91.282  531.551   7.0936  537.103   7.2208 -5.551819 10.12219 
1 1 1    8    4   28 o  223.339   2.9954  587.189   15.746  581.604   22.087  592.961   22.454  222.242   4.2224  224.400   4.2513 -2.158295 5.991874 
1 1 1    8    4   29 o  101.920   3.3532  122.292   8.0438  130.864   11.357  113.665   11.394  105.413   4.5775   98.112   4.9501 7.301376 6.742189 
1 1 1    8    4   30 o  323.786   4.0934  1234.48   31.195  1236.62   38.365  1230.30   53.591  324.019   5.0306  323.054   7.0481 0.9649963 8.659211 
1 1 1    8    4   31 o  127.131   3.1383  190.270   9.3907  216.723   13.789  167.387   12.824  135.661   4.3185  119.219   4.5703 16.44156 6.287804 
1 1 1    8    4   32 o  232.470   2.9727  636.186   16.266  574.074   30.143  661.702   19.320  220.734   5.8020  237.072   3.4624 -16.33899 6.756547 
1 1 1    8    4   33 o   94.158   2.9798  104.368   6.6038   89.348   9.3248  119.481   9.3535   86.980   4.5708  100.732   3.9451 -13.75164 6.037944 
1 1 1    8    4   34 o  177.798   2.5375  372.115   10.619  366.899   14.018  379.141   16.267  176.530   3.3737  179.439   3.8517 -2.908875 5.120349 
1 1 1    8    4   35 o  216.896   2.6543  553.795   13.550  572.972   18.254  530.256   20.223  220.594   3.5157  212.194   4.0491 8.400284 5.362413 
1 1 1    8    4   36 o  113.441   2.6211  151.494   6.9984  176.025   10.762  133.520   9.2122  122.260   3.7399  106.482   3.6757 15.77835 5.243837 
1 1 1    8    4   37 o   95.310   3.0176  106.953   6.7694   88.794   10.467  120.012   8.8758   86.652   5.1552  100.949   3.7356 -14.29681 6.366350 
1 1 1    8    4   38 o  169.068   2.6596  336.509   10.583  327.180   14.000  348.951   16.167  166.684   3.5684  172.126   3.9907 -5.442215 5.353407 
1 1 1    8    4   39 o  365.704   4.4984  1575.53   38.720  1548.14   46.625  1636.40   69.504  362.422   5.4659  372.295   7.9319 -9.873413 9.632790 
1 1 1    8    4   40 o  153.238   3.2418  276.492   11.692  236.047   26.345  286.412   13.047  141.177   7.9609  155.955   3.5545 -14.77785 8.718431 
1 1 1    8    4   41 o  205.492   3.5013  497.260   16.934   0.0000   0.0000  497.260   16.934  ?   ?   205.492   3.5013 0.000000 3.501278 
1 1 1    8    4   42 o  347.897   3.3166  1425.25   27.158  1407.94   42.217  1437.47   35.472  345.621   5.1897  349.309   4.3144 -3.688721 6.748888 
1 1 1    8    4   43 f  125.230   2.9048  184.663   8.5620  188.715   13.401  181.868   11.130  126.547   4.4992  124.254   3.8057 2.293137 5.892907 
1 1 1    8    4   44 o  141.898   2.7699  237.105   9.2508  231.614   14.287  241.070   12.139  140.182   4.3301  143.048   3.6055 -2.866623 5.634669 
1 1 1    8    4   45 o   52.974   6.8750   33.733   8.3698   42.186   12.700   27.241   11.129   58.880   9.4861   46.956   10.348 11.92356 14.03840 
1 1 1    8    4   46 o   55.010   5.6402   36.129   7.1995   45.600   9.5320   23.549   10.985   61.718   6.6677   43.561   10.774 18.15715 12.67049 
1 1 1    8    4   47 o  202.425   3.0627  482.957   14.592  501.049   20.466  464.250   20.811  206.040   4.2202  198.297   4.4589 7.743774 6.139362 
1 1 1    8    4   48 o   76.937   4.2729   70.138   7.7071   61.258   9.9774   83.276   12.136   71.641   5.9715   83.562   6.2150 -11.92114 8.618901 
1 1 1    8    4   49 o  171.185   3.0806  345.709   12.412  361.588   17.085  327.964   18.062  174.898   4.1504  166.482   4.6095 8.416245 6.202659 
1 1 1    8    4   50 o  100.918   3.6287  120.346   8.6193  120.461   11.293  120.186   13.341  100.817   4.7589  100.400   5.6687 0.4173431 7.401476 
1 1 1    8    4   51 o   22.278   8.7935   3.5162   6.8052   4.7145   8.5149   1.3976   11.322   25.076   9.8558   25.733   10.873 -0.6569386 14.67518 
1 1 1    8    4   52 o   52.575   5.9728   33.418   7.2599   32.073   9.2781   35.542   11.659   50.965   7.9980   53.188   9.6693 -2.223888 12.54846 
1 1 1    8    4   53 o   31.356   8.9696   12.325   6.9537   20.986   8.9607  -0.7888   11.025   40.589   9.5407   24.066   10.457 16.52302 14.15550 
1 1 1    8    4   54 o   81.665   5.2281   79.951   9.9963   78.501   11.145   85.915   22.604   80.713   5.9079   81.590   12.141 -0.8762817 13.50168 
1 1 1    8    5    0 o   80.174   4.0187   76.225   7.5400   76.225   7.5400   76.225   7.5400   80.174   4.0187   80.174   4.0187 0.000000 0.000000 
1 1 1    8    5    1 o  192.820   2.6574  437.614   12.060  473.761   18.015  408.255   16.235  200.608   3.8153  186.225   3.7040 14.38281 5.317559 
1 1 1    8    5    2 f  334.322   3.5000  1315.74   27.541  1220.04   35.537  1459.65   43.579  321.898   4.6905  352.069   5.2590 -30.17178 7.046868 
1 1 1    8    5    3 o  166.772   2.9739  327.379   11.673  268.722   17.746  372.115   15.498  151.067   4.9911  177.792   3.7036 -26.72513 6.215103 
1 1 1    8    5    4 o  162.607   2.5672  311.215   9.8252  334.428   14.438  291.192   13.409  168.549   3.6393  157.277   3.6223 11.27199 5.134775 
1 1 1    8    5    5 o   97.369   3.1157  111.596   7.1403   89.960   11.979  123.520   8.8927   87.200   5.8708  102.434   3.6884 -15.23417 6.933337 
1 1 1    8    5    6 o  349.624   4.1629  1439.10   34.257  1530.90   63.928  1402.13   40.574  360.438   7.5355  345.073   4.9957 15.36530 9.041040 
1 1 1    8    5    7 o  309.640   3.8489  1128.70   28.050  1052.16   45.268  1176.41   35.738  298.865   6.4353  316.086   4.8038 -17.22095 8.030554 
1 1 1    8    5    8 o  219.170   3.9277  565.500   20.261   0.0000   0.0000  565.500   20.261  ?   ?   219.170   3.9277 0.000000 3.927679 
1 1 1    8    5    9 o  296.485   3.7434  1034.81   26.122   0.0000   0.0000  1034.81   26.122  ?   ?   296.485   3.7434 0.000000 3.743396 
1 1 1    8    5   10 o  190.546   3.1063  427.380   13.931  373.118   22.718  460.080   17.636  177.999   5.4226  197.691   3.7903 -19.69200 6.615972 
1 1 1    8    5   11 o  130.984   2.9743  201.948   9.1697  165.063   15.603  221.410   11.333  118.388   5.5995  137.145   3.5111 -18.75628 6.609201 
1 1 1    8    5   12 o  368.524   3.7503  1598.79   32.529  1568.80   63.957  1609.25   37.781  364.875   7.4473  369.707   4.3418 -4.832031 8.620554 
1 1 1    8    5   13 o  729.375   6.6063  6267.11  113.410  6598.21  244.580  6176.42  128.003  747.069   13.910  723.969   7.5120 23.10034 15.80841 
1 1 1    8    5   14 o  205.930   3.1860  499.186   15.442   0.0000   0.0000  499.186   15.442  ?   ?   205.930   3.1860 0.000000 3.185965 
1 1 1    8    5   15 o  458.968   5.1412  2480.62   55.538  2463.59   95.521  2489.32   68.263  457.097   8.8786  459.697   6.3091 -2.599518 10.89190 
1 1 1    8    5   16 o  308.302   3.9136  1119.01   28.399  1183.35   52.519  1092.42   33.760  316.906   7.0411  304.591   4.7091 12.31519 8.470689 
1 1 1    8    5   17 o  583.717   6.2809  4013.83   86.292  4118.50  155.131  3966.93  103.840  590.636   11.159  580.160   7.6045 10.47620 13.50389 
1 1 1    8    5   18 o  652.841   6.9262  5022.05  106.427  5003.10  183.490  5031.66  130.648  650.789   11.979  653.256   8.4972 -2.467834 14.68680 
1 1 1    8    5   19 o  536.721   5.0685  3392.49   64.029  3262.19   85.593  3558.05   96.483  526.154   6.9116  549.437   7.4608 -23.28284 10.17026 
1 1 1    8    5   20 o  429.105   4.2388  2168.02   42.811  2120.18   58.852  2221.79   62.390  424.243   5.8939  434.274   6.1038 -10.03091 8.484965 
1 1 1    8    5   21 o   82.305   3.4311   79.747   6.6468  115.436   9.9274   50.750   8.9485   99.014   4.2598   65.372   5.8787 33.64210 7.259842 
1 1 1    8    5   22 o  510.874   4.8619  3073.67   58.461  3114.21   84.134  3035.81   81.292  514.039   6.9539  507.543   6.8050 6.496033 9.729633 
1 1 1    8    5   23 o  210.580   2.9111  521.995   14.428  522.344   20.353  521.641   20.457  210.622   4.1057  210.480   4.1294 0.1423950 5.823067 
1 1 1    8    5   24 o  303.652   3.3946  1085.51   24.261  1038.13   32.727  1143.33   36.150  296.900   4.6832  311.569   4.9295 -14.66873 6.799448 
1 1 1    8    5   25 f  160.155   3.4258  301.975   12.913  393.718   25.899  271.620   14.897  182.796   6.0197  151.878   4.1675 30.91791 7.321489 
1 1 1    8    5   26 o  509.764   4.8696  3060.68   58.427  3052.95   82.402  3068.49   82.855  508.908   6.8794  510.199   6.8997 -1.291229 9.743342 
1 1 1    8    5   27 o  319.766   4.0685  1204.04   30.620  1238.79   38.592  1145.00   50.308  324.294   5.0561  311.656   6.8583 12.63806 8.520559 
1 1 1    8    5   28 f  235.755   3.0927  654.320   17.161  645.887   24.081  663.021   24.462  234.190   4.3688  237.275   4.3801 -3.085648 6.186472 
1 1 1    8    5   29 o  385.638   3.9646  1751.17   35.986  1782.04   51.914  1722.62   49.927  388.904   5.6714  382.375   5.5475 6.528656 7.933495 
1 1 1    8    5   30 o  348.485   4.3068  1430.15   35.325  1415.93   42.881  1460.19   62.316  346.690   5.2550  351.878   7.5242 -5.188141 9.177642 
1 1 1    8    5   31 o  203.258   4.2666  486.530   20.411   0.0000   0.0000  486.530   20.411  ?   ?   203.258   4.2666 0.000000 4.266551 
1 1 1    8    5   32 o  264.621   3.7431  824.525   23.313  866.891   41.356  804.791   28.226  271.187   6.4793  261.400   4.5877 9.787079 7.939011 
1 1 1    8    5   33 o  230.173   3.6197  623.821   19.610  624.688   24.028  622.093   33.933  230.302   4.4328  229.729   6.2757 0.5725708 7.683366 
1 1 1    8    5   34 o  212.027   3.1148  529.280   15.544  551.659   22.544  509.001   21.461  216.414   4.4259  207.880   4.3862 8.533997 6.231200 
1 1 1    8    5   35 o  240.120   3.1193  678.860   17.629  693.031   20.654  640.834   33.834  242.593   3.6173  233.135   6.1659 9.457916 7.148673 
1 1 1    8    5   36 o   73.924   4.3401   64.597   7.5183   70.227   8.6365   46.980   15.278   77.054   4.7857   62.102   10.847 14.95207 11.85569 
1 1 1    8    5   37 o   37.788   8.4563   17.537   7.3334   30.465   10.327   4.3848   10.416   49.996   9.1112   27.161   10.829 22.83511 14.15191 
1 1 1    8    5   38 o  222.507   3.1893  582.973   16.703  589.855   23.948  576.453   23.308  223.752   4.5474  221.199   4.4768 2.552643 6.381267 
1 1 1    8    5   39 o  290.550   3.4389  994.112   23.517  994.417   33.307  993.807   33.211  290.501   4.8712  290.413   4.8586 0.8813477E-01 6.880046 
1 1 1    8    5   40 o  174.659   2.8054  359.158   11.533  374.228   14.963  337.109   18.099  178.262   3.5663  169.153   4.5461 9.108536 5.778046 
1 1 1    8    5   41 o  251.946   2.6158  747.322   15.512  750.421   22.296  744.415   21.594  252.414   3.7529  251.408   3.6494 1.006485 5.234733 
1 1 1    8    5   42 o  237.452   2.5917  663.840   14.485  650.270   20.496  677.378   20.472  234.957   3.7063  239.809   3.6270 -4.852066 5.185755 
1 1 1    8    5   43 f  139.671   2.8835  229.734   9.4793  217.643   15.690  236.683   11.896  135.860   4.9068  141.743   3.5657 -5.883194 6.065508 
1 1 1    8    5   44 o  190.421   2.7488  427.048   12.320  449.707   20.839  414.875   15.275  195.281   4.5340  187.646   3.4585 7.634521 5.702470 
1 1 1    8    5   45 o   55.449   5.0370   36.596   6.5021   48.644   11.070   30.249   8.0341   63.629   7.5380   50.066   7.0100 13.56244 10.29377 
1 1 1    8    5   46 o  223.009   2.5498  585.884   13.384  597.136   19.425  575.714   18.467  225.016   3.6677  220.958   3.5509 4.058395 5.104980 
1 1 1    8    5   47 o  155.023   2.5337  283.184   9.2449  282.123   13.189  284.210   12.963  154.628   3.6239  155.207   3.5484 -0.5793152 5.071863 
1 1 1    8    5   48 o   96.666   3.2130  110.253   7.3101  116.460   10.735  104.886   9.9823   99.214   4.5970   94.166   4.5039 5.048714 6.435679 
1 1 1    8    5   49 o  103.430   3.1750  126.285   7.7291  132.661   11.481  121.000   10.453  105.827   4.6092  101.099   4.3928 4.727974 6.367183 
1 1 1    8    5   50 o   41.149   6.5133   20.707   6.0981   25.985   8.6280   15.440   8.6201   45.752   8.3186   35.108   9.9672 10.64471 12.98250 
1 1 1    8    5   51 o   35.525   7.6724   15.776   6.2276   21.612   8.8249   9.9872   8.7896   41.340   9.2955   29.719   10.299 11.62094 13.87383 
1 1 1    8    5   52 o   43.721   6.4018   23.391   6.3926   16.988   8.9805   29.969   9.1017   36.523   10.105   49.091   8.1640 -12.56788 12.99110 
1 1 1    8    5   53 o   34.240   9.1202   14.926   7.4815   11.676   9.1661   21.414   12.950   31.268   10.525   40.653   12.403 -9.384493 16.26706 
1 1 1    8    6    0 o   33.134   9.0515   15.497   6.1028   15.497   6.1028   15.497   6.1028   33.134   9.0515   33.134   9.0515 0.000000 0.000000 
1 1 1    8    6    1 o  621.160   5.7098  4544.42   83.477  4633.06  121.336  4464.76  115.025  626.913   8.2231  615.456   7.9405 11.45679 11.43118 
1 1 1    8    6    2 o  254.351   3.4561  761.575   20.690  731.607   34.588  778.275   25.820  249.225   5.8964  257.104   4.2667 -7.879349 7.278219 
1 1 1    8    6    3 o  245.126   4.1671  707.429   24.042   0.0000   0.0000  707.429   24.042  ?   ?   245.126   4.1671 0.000000 4.167052 
1 1 1    8    6    4 o  317.186   4.7757  1184.66   35.654   0.0000   0.0000  1184.66   35.654  ?   ?   317.186   4.7757 0.000000 4.775749 
1 1 1    8    6    5 o  379.982   5.4036  1700.44   48.327   0.0000   0.0000  1700.44   48.327  ?   ?   379.982   5.4036 0.000000 5.403601 
1 1 1    8    6    6 f  132.908   2.9676  207.929   9.2834   0.0000   0.0000  207.929   9.2834  ?   ?   132.908   2.9676 0.000000 2.967641 
1 1 1    8    6    7 o  482.914   5.3217  2746.42   60.488  2966.21  116.135  2664.60   70.858  501.432   9.8402  475.596   6.3300 25.83545 11.70039 
1 1 1    8    6    8 o  218.761   3.2373  563.343   16.669  619.347   31.604  541.760   19.620  229.308   5.8557  214.517   3.8858 14.79129 7.027689 
1 1 1    8    6    9 o  414.039   4.0872  2018.29   39.831  1985.76   78.279  2029.66   46.268  410.432   8.1032  415.173   4.7348 -4.740814 9.385158 
1 1 1    8    6   10 o   50.360   4.0353   30.051   4.7430   40.091   10.618   27.548   5.3012   57.768   8.0261   48.136   4.7406 9.632103 9.321582 
1 1 1    8    6   11 o  407.017   4.6809  1950.69   44.843  1977.49   79.059  1937.98   54.449  409.562   8.2013  405.633   5.7031 3.929352 9.989337 
1 1 1    8    6   12 o  302.588   6.6986  1078.78   47.707  1078.78   47.707   0.0000   0.0000  302.588   6.6986  ?   ?  0.000000 6.698604 
1 1 1    8    6   13 o  411.470   4.7416  1993.67   45.921  2263.91   92.605  1905.55   52.880  438.131   8.9802  402.227   5.5856 35.90417 10.57559 
1 1 1    8    6   14 o  215.040   5.7891  544.693   29.300  544.693   29.300   0.0000   0.0000  215.040   5.7891  ?   ?  0.000000 5.789064 
1 1 1    8    6   15 o  255.319   3.0791  767.356   18.504  709.872   24.315  846.446   28.521  245.541   4.2073  268.113   4.5196 -22.57153 6.174829 
1 1 1    8    6   16 o  288.837   3.2758  982.098   22.270  1065.47   34.051  919.779   29.439  300.793   4.8096  279.485   4.4753 21.30804 6.569698 
1 1 1    8    6   17 o   99.784   3.0186  117.206   7.0894  108.490   9.9462  126.208   10.108   95.987   4.4025  103.532   4.1479 -7.545135 6.048720 
1 1 1    8    6   18 o  531.325   5.0228  3324.85   62.814  3184.88   83.575  3506.55   95.225  519.851   6.8305  545.403   7.4180 -25.55176 10.08376 
1 1 1    8    6   19 o  222.081   2.9348  580.574   15.340  586.135   21.878  575.195   21.516  223.111   4.1663  221.020   4.1359 2.091034 5.870589 
1 1 1    8    6   20 o  162.096   2.8046  309.295   10.700  277.368   14.371  349.007   16.028  153.482   3.9783  172.166   3.9553 -18.68431 5.609938 
1 1 1    8    6   21 o  269.720   3.1855  856.431   20.222  876.115   29.190  838.264   28.043  272.754   4.5469  266.800   4.4657 5.953613 6.373075 
1 1 1    8    6   22 o  320.291   3.5086  1207.80   26.450  1163.52   36.011  1259.67   38.977  314.303   4.8678  327.020   5.0640 -12.71671 7.024224 
1 1 1    8    6   23 o  275.953   3.2533  896.510   21.130  947.024   31.391  854.660   28.573  283.562   4.7034  269.388   4.5064 14.17380 6.513796 
1 1 1    8    6   24 o  340.408   3.6492  1364.38   29.238  1370.53   41.554  1358.34   41.146  341.089   5.1760  339.570   5.1481 1.519257 7.300319 
1 1 1    8    6   25 o  248.061   3.1529  724.436   18.408  657.543   23.896  822.077   28.871  236.292   4.2967  264.190   4.6429 -27.89851 6.325989 
1 1 1    8    6   26 o  147.222   3.0149  255.164   10.447  238.139   14.314  274.573   15.283  142.200   4.2766  152.692   4.2525 -10.49147 6.031026 
1 1 1    8    6   27 o  296.866   3.3976  1037.62   23.740  1037.67   33.518  1037.56   33.629  296.805   4.7980  296.789   4.8141 0.1586914E-01 6.796828 
1 1 1    8    6   28 o  346.668   3.7146  1415.09   30.309  1421.59   43.039  1408.69   42.689  347.366   5.2642  345.788   5.2452 1.578339 7.431272 
1 1 1    8    6   29 o  366.917   5.4230  1586.22   46.833  1565.34   64.826  1609.01   67.733  364.291   7.5605  369.311   7.7922 -5.019867 10.85727 
1 1 1    8    6   30 o  491.031   6.7030  2842.72   77.468  2778.55  105.752  2917.03  113.804  485.052   9.2630  496.902   9.7306 -11.85052 13.43461 
1 1 1    8    6   31 o  432.370   6.1109  2203.52   62.188  2203.52   62.188   0.0000   0.0000  432.370   6.1109  ?   ?  0.000000 6.110884 
1 1 1    8    6   32 o   53.911   8.3695   35.117   10.275   35.117   10.275   0.0000   0.0000   53.911   8.3695  ?   ?  0.000000 8.369473 
1 1 1    8    6   33 o  270.039   4.7392  859.103   30.122  836.058   42.605  882.133   42.592  266.238   6.7990  273.492   6.6166 -7.254089 9.487152 
1 1 1    8    6   34 f  291.580   3.9974  1001.39   27.433  986.304   48.158  1008.64   33.378  289.111   7.0772  292.574   4.8471 -3.463013 8.577904 
1 1 1    8    6   35 o  283.111   3.9605  944.107   26.391  908.880   45.382  962.107   32.440  277.520   6.9477  285.735   4.8236 -8.215424 8.458001 
1 1 1    8    6   36 o  299.979   3.4921  1059.78   24.656  1089.52   35.830  1033.02   33.981  304.043   5.0068  296.066   4.8764 7.977417 6.989126 
1 1 1    8    6   37 o  457.991   3.6688  2470.48   39.548  2426.76   54.794  2518.04   57.139  453.745   5.1307  462.182   5.2526 -8.437225 7.342546 
1 1 1    8    6   38 o  504.132   3.9560  2993.68   46.941  3016.34   67.181  2972.07   65.614  505.795   5.6432  502.085   5.5523 3.710175 7.916704 
1 1 1    8    6   39 o  348.399   3.0524  1429.26   25.030  1400.64   34.777  1460.01   36.054  344.800   4.2853  352.027   4.3514 -7.226837 6.107255 
1 1 1    8    6   40 o  253.062   2.8696  754.044   17.092  844.984   30.084  710.700   20.770  267.764   4.7736  245.645   3.5923 22.11954 5.974251 
1 1 1    8    6   41 f  212.605   2.5220  532.184   12.620  520.664   17.854  543.689   17.842  210.242   3.6080  214.845   3.5283 -4.602768 5.046465 
1 1 1    8    6   42 o  182.673   2.4647  392.905   10.597  400.786   15.420  385.852   14.588  184.445   3.5520  180.982   3.4245 3.462341 4.933974 
1 1 1    8    6   43 o   88.983   3.0711   93.274   6.4319   90.401   9.2460   95.967   8.9534   87.437   4.5081   90.220   4.2164 -2.782448 6.172563 
1 1 1    8    6   44 o  144.493   2.5205  245.904   8.5720  236.955   12.233  254.539   12.016  141.774   3.6659  146.953   3.4739 -5.179321 5.050413 
1 1 1    8    6   45 o  263.057   2.6514  815.293   16.416  802.665   23.089  828.203   23.345  260.861   3.7605  264.981   3.7431 -4.120270 5.305830 
1 1 1    8    6   46 o   94.460   3.0117  105.200   6.6959  100.473   9.5281  109.813   9.4118   92.216   4.3899   96.428   4.1469 -4.211708 6.038846 
1 1 1    8    6   47 o   47.118   5.9375   26.769   6.4384   43.120   10.755   17.635   8.0380   59.569   7.8628   37.573   9.1698 21.99520 12.07930 
1 1 1    8    6   48 o   40.956   6.9127   20.564   6.4264   21.303   10.381   20.105   8.1827   41.055   10.652   40.080   8.9054 0.9756393 13.88404 
1 1 1    8    6   49 o   85.107   3.7592   85.698   7.5303   78.512   12.235   90.081   9.5546   80.789   6.4889   87.006   4.6829 -6.216927 8.002226 
1 1 1    8    6   50 o   85.615   4.0043   86.868   8.0692   74.327   13.955   93.167   9.8903   78.120   7.6892   88.412   4.7705 -10.29126 9.048812 
1 1 1    8    6   51 o   71.519   4.0881   60.890   6.8530   66.054   9.8743   56.092   9.5186   74.110   5.7048   68.181   5.9923 5.928711 8.273568 
1 1 1    8    6   52 o   57.890   5.3612   40.406   7.2219   31.034   8.6480   62.004   13.128   50.036   7.5806   70.908   8.0064 -20.87173 11.02580 
1 1 1    8    7    0 o  574.076   10.704  3887.16  144.516  3887.16  144.516  3887.16  144.516  574.076   10.704  574.076   10.704 0.000000 0.000000 
1 1 1    8    7    1 o  299.958   6.5630  1060.14   46.335   0.0000   0.0000  1060.14   46.335  ?   ?   299.958   6.5630 0.000000 6.563046 
1 1 1    8    7    2 o  494.177   6.6497  2877.54   77.345   0.0000   0.0000  2877.54   77.345  ?   ?   494.177   6.6497 0.000000 6.649717 
1 1 1    8    7    3 o  439.448   4.9486  2274.22   51.184  2326.94   91.291  2250.04   61.814  444.187   8.7320  437.034   6.0093 7.153137 10.59999 
1 1 1    8    7    4 o  422.761   4.7948  2104.69   47.710  2097.33   82.439  2108.40   58.502  421.745   8.3050  423.064   5.8752 -1.318390 10.17302 
1 1 1    8    7    5 o  373.359   4.3755  1641.37   38.450  1583.29   63.957  1674.25   48.116  366.507   7.4142  377.025   5.4222 -10.51828 9.185329 
1 1 1    8    7    6 o  174.449   2.6771  358.213   10.992  333.660   21.441  366.967   12.803  168.311   5.4124  176.561   3.0807 -8.250885 6.227736 
1 1 1    8    7    7 o  293.229   3.2608  1012.19   22.505  1224.75   54.817  969.106   24.680  322.358   7.2248  286.909   3.6548 35.44971 8.096641 
1 1 1    8    7    8 o  382.810   4.4821  1725.59   40.384  1582.68   62.750  1826.63   52.764  366.441   7.2755  393.788   5.6928 -27.34766 9.238008 
1 1 1    8    7    9 o  286.294   3.7320  964.980   25.148  1017.40   46.014  942.653   30.029  293.836   6.6533  282.936   4.5093 10.90067 8.037434 
1 1 1    8    7   10 o  220.783   3.3278  573.841   17.293  529.740   28.222  600.357   21.883  212.064   5.6542  225.807   4.1173 -13.74301 6.994419 
1 1 1    8    7   11 o  544.950   5.9228  3498.57   75.968  3300.70  120.951  3627.48   97.628  528.843   9.7171  554.725   7.4774 -25.88275 12.26110 
1 1 1    8    7   12 o  329.264   3.5237  1276.36   27.308  1219.46   36.725  1346.71   40.840  321.788   4.8490  338.145   5.1314 -16.35715 7.060013 
1 1 1    8    7   13 o  519.682   4.9291  3180.72   60.290  3224.82   86.964  3139.90   83.659  523.062   7.0638  516.150   6.8864 6.912537 9.865076 
1 1 1    8    7   14 o  374.621   3.8352  1652.37   33.816  1608.77   46.298  1702.24   49.510  369.564   5.3226  380.134   5.5336 -10.57065 7.677933 
1 1 1    8    7   15 o  128.122   2.7946  193.232   8.4274  220.832   12.519  170.357   11.397  136.951   3.8837  120.283   4.0255 16.66733 5.593551 
1 1 1    8    7   16 o  332.516   3.5457  1301.75   27.750  1306.29   39.393  1297.28   39.098  333.023   5.0257  331.873   5.0054 1.149963 7.093052 
1 1 1    8    7   17 o  570.067   5.3292  3828.26   71.505  3846.85  101.832  3810.18  100.428  571.159   7.5750  568.441   7.5063 2.718384 10.66417 
1 1 1    8    7   18 o  150.198   3.9959  265.641   14.126  265.641   14.126   0.0000   0.0000  150.198   3.9959  ?   ?  0.000000 3.995869 
1 1 1    8    7   19 o  101.184   3.1457  120.532   7.4917  114.981   10.467  126.363   10.727   98.807   4.5008  103.584   4.4000 -4.776962 6.294254 
1 1 1    8    7   20 o   83.607   3.5238   82.302   6.9343   73.458   9.7096   91.508   9.9064   78.788   5.2662   88.011   4.8004 -9.222229 7.125821 
1 1 1    8    7   21 o  174.427   2.8949  358.172   11.885  385.237   17.481  334.910   16.206  180.867   4.1064  168.640   4.0829 12.22687 5.790789 
1 1 1    8    7   22 o  247.863   3.6180  723.390   21.107  717.193   25.664  736.341   37.103  246.766   4.4188  249.934   6.3072 -3.168030 7.701083 
1 1 1    8    7   23 o  321.415   3.5317  1216.41   26.718  1238.06   38.505  1196.30   37.104  324.174   5.0465  318.667   4.9469 5.507477 7.066765 
1 1 1    8    7   24 o   60.404   4.9535   43.273   6.9805   25.042   9.6477   63.303   10.112   45.214   9.3735   73.046   5.9331 -27.83273 11.09344 
1 1 1    8    7   25 o  408.671   4.1307  1966.93   39.733  1900.91   53.841  2045.88   58.877  401.618   5.6958  416.618   6.0043 -14.99979 8.276081 
1 1 1    8    7   26 o  454.631   4.4707  2434.55   47.838  2446.40   68.039  2422.97   67.275  455.532   6.3459  453.350   6.3048 2.181335 8.945466 
1 1 1    8    7   27 o  307.239   4.9260  1112.08   35.622   0.0000   0.0000  1112.08   35.622  ?   ?   307.239   4.9260 0.000000 4.926024 
1 1 1    8    7   28 o  395.613   8.1123  1847.27   75.537   0.0000   0.0000  1847.27   75.537  ?   ?   395.613   8.1123 0.000000 8.112288 
1 1 1    8    7   29 f  464.620   6.4518  2545.29   70.554  2545.29   70.554   0.0000   0.0000  464.620   6.4518  ?   ?  0.000000 6.451793 
1 1 1    8    7   30 o  170.926   4.6976  344.184   18.899  367.632   27.409  322.933   26.093  176.562   6.5955  165.475   6.6996 11.08687 9.401298 
1 1 1    8    7   31 o  509.088   5.6759  3055.00   68.010  3162.33  123.548  3008.34   81.464  517.026   10.153  504.996   6.8538 12.02951 12.24944 
1 1 1    8    7   32 o  133.913   3.9395  211.219   12.417  260.051   25.780  196.470   14.168  148.430   7.3793  129.131   4.6617 19.29872 8.728435 
1 1 1    8    7   33 o  220.147   3.1670  570.696   16.410  600.029   24.082  545.268   22.422  225.663   4.5341  215.125   4.4282 10.53746 6.337757 
1 1 1    8    7   34 o  317.030   3.5804  1183.78   26.716  1220.56   39.063  1151.46   36.620  321.776   5.1579  312.552   4.9779 9.223602 7.168192 
1 1 1    8    7   35 o  347.805   3.7696  1424.94   30.859  1381.10   42.235  1475.15   45.197  342.263   5.2429  353.702   5.4291 -11.43829 7.547354 
1 1 1    8    7   36 o  128.336   3.4161  193.977   10.319  172.559   13.965  219.735   15.314  120.994   4.9036  136.542   4.7652 -15.54726 6.837585 
1 1 1    8    7   37 o  267.880   3.3700  845.119   21.248  841.348   29.989  848.922   30.111  267.183   4.7687  268.383   4.7667 -1.200104 6.742558 
1 1 1    8    7   38 o  188.986   3.1777  420.594   14.135  434.891   20.374  407.328   19.626  192.107   4.5059  185.920   4.4850 6.186340 6.357561 
1 1 1    8    7   39 o  176.348   3.8004  366.350   15.774  323.358   27.545  387.330   19.242  165.472   7.0724  181.290   4.5095 -15.81781 8.387786 
1 1 1    8    7   40 o  213.173   2.7763  535.109   13.930  587.821   24.106  508.683   17.068  223.309   4.5865  207.806   3.4896 15.50301 5.763102 
1 1 1    8    7   41 o  118.384   2.6615  165.040   7.4160  163.395   10.602  166.615   10.377  117.751   3.8256  118.911   3.7076 -1.159752 5.327421 
1 1 1    8    7   42 o  129.974   2.5475  198.952   7.7933  212.523   11.422  187.132   10.660  134.284   3.6139  126.008   3.5943 8.275780 5.096994 
1 1 1    8    7   43 o  110.051   2.6604  142.671   6.8911  142.990   9.8208  142.361   9.6718  110.118   3.7892  109.878   3.7398 0.2396088 5.323905 
1 1 1    8    7   44 o  230.111   2.5396  623.856   13.755  621.139   19.424  626.588   19.481  229.479   3.5962  230.484   3.5910 -1.005219 5.082127 
1 1 1    8    7   45 o  107.799   2.7280  136.979   6.9216  137.321   9.7937  136.637   9.7837  107.845   3.8583  107.576   3.8640 0.2693558 5.460547 
1 1 1    8    7   46 o   17.064   7.2590   0.0839   5.1027   3.0328   7.1641  -2.9528   7.2698   22.364   8.9587   18.366   8.2109 3.998327 12.15227 
1 1 1    8    7   47 o  111.645   2.7869  147.074   7.3234  148.883   10.449  145.329   10.267  112.179   3.9576  110.835   3.9356 1.343651 5.581334 
1 1 1    8    7   48 o   66.335   3.9233   52.287   6.0982   51.659   8.5215   52.946   8.7306   65.615   5.5704   66.418   5.6382 -0.8022232 7.925846 
1 1 1    8    7   49 o   33.419   7.5315   14.003   5.7823   8.5298   8.2936   19.181   8.0659   28.001   9.9799   38.904   8.9893 -10.90246 13.43157 
1 1 1    8    7   50 o   53.948   5.9145   35.285   7.3869   19.761   8.8292   71.503   13.486   39.266   9.6274   76.431   7.5972 -37.16467 12.26394 
1 1 1    8    7   51 o   55.132   5.5592   36.790   7.1154   33.859   8.3565   44.518   13.569   52.462   6.9378   59.003   10.136 -6.540977 12.28292 
1 1 1    8    7   52 o   18.084   8.2727  -4.6636   7.8988   9.5970   22.666  -6.6348   8.4271   36.931   15.483   17.892   8.3124 19.03957 17.57300 
1 1 1    8    8    0 o  479.634   9.2014  2711.66  103.788  2711.66  103.788  2711.66  103.788  479.634   9.2014  479.634   9.2014 0.000000 0.000000 
1 1 1    8    8    1 o  583.314   7.6594  4009.14  105.118  4009.14  105.118  4009.14  105.118  583.314   7.6594  583.314   7.6594 0.000000 0.000000 
1 1 1    8    8    2 o   14.946   9.2212   1.9311   6.3574   1.9311   6.3574   1.9311   6.3574   14.946   9.2212   14.946   9.2212 0.000000 0.000000 
1 1 1    8    8    3 o  656.577   12.050  5087.33  186.070  5087.33  186.070  5087.33  186.070  656.577   12.050  656.577   12.050 0.000000 0.000000 
1 1 1    8    8    5 o  218.870   5.7585  565.154   29.618  565.154   29.618  565.154   29.618  218.870   5.7585  218.870   5.7585 0.000000 0.000000 
1 1 1    8    8    6 o  551.531   10.366  3588.44  134.457  3588.44  134.457  3588.44  134.457  551.531   10.366  551.531   10.366 0.000000 0.000000 
1 1 1    8    8    8 o  264.885   4.3974  826.609   27.399  826.609   27.399  826.609   27.399  264.885   4.3974  264.885   4.3974 0.000000 0.000000 
1 1 1    8    8    9 o  548.448   7.2909  3544.32   94.078  3544.32   94.078  3544.32   94.078  548.448   7.2909  548.448   7.2909 0.000000 0.000000 
1 1 1    8    8   10 o  179.934   3.9223  381.642   16.593  381.642   16.593  381.642   16.593  179.934   3.9223  179.934   3.9223 0.000000 0.000000 
1 1 1    8    8   11 o  411.166   5.8012  1991.70   56.116  1991.70   56.116  1991.70   56.116  411.166   5.8012  411.166   5.8012 0.000000 0.000000 
1 1 1    8    8   12 o  567.600   7.5053  3796.66  100.228  3796.66  100.228  3796.66  100.228  567.600   7.5053  567.600   7.5053 0.000000 0.000000 
1 1 1    8    8   13 o  262.538   4.4175  812.089   27.279  812.089   27.279  812.089   27.279  262.538   4.4175  262.538   4.4175 0.000000 0.000000 
1 1 1    8    8   14 o  239.877   4.2610  678.007   24.040  678.007   24.040  678.007   24.040  239.877   4.2610  239.877   4.2610 0.000000 0.000000 
1 1 1    8    8   15 o  259.612   4.4212  794.133   26.998  794.133   26.998  794.133   26.998  259.612   4.4212  259.612   4.4212 0.000000 0.000000 
1 1 1    8    8   16 o  213.729   4.1578  538.364   20.898  538.364   20.898  538.364   20.898  213.729   4.1578  213.729   4.1578 0.000000 0.000000 
1 1 1    8    8   17 o   14.191   9.2891  -1.1211   7.6935  -1.1211   7.6935  -1.1211   7.6935   14.191   9.2891   14.191   9.2891 0.000000 0.000000 
1 1 1    8    8   18 o  178.102   4.1099  374.024   17.208  374.024   17.208  374.024   17.208  178.102   4.1099  178.102   4.1099 0.000000 0.000000 
1 1 1    8    8   19 o  189.244   4.1580  422.236   18.500  422.236   18.500  422.236   18.500  189.244   4.1580  189.244   4.1580 0.000000 0.000000 
1 1 1    8    8   20 o  202.266   4.1795  482.274   19.878  482.274   19.878  482.274   19.878  202.266   4.1795  202.266   4.1795 0.000000 0.000000 
1 1 1    8    8   21 o   14.610   9.6397  -1.8798   8.5383  -1.8798   8.5383  -1.8798   8.5383   14.610   9.6397   14.610   9.6397 0.000000 0.000000 
1 1 1    8    8   22 o  110.522   4.6254  144.585   11.984  144.585   11.984  144.585   11.984  110.522   4.6254  110.522   4.6254 0.000000 0.000000 
1 1 1    8    8   23 o  247.262   4.4635  720.598   25.957  720.598   25.957  720.598   25.957  247.262   4.4635  247.262   4.4635 0.000000 0.000000 
1 1 1    8    8   24 o   96.378   6.9035  111.133   15.476  111.133   15.476  111.133   15.476   96.378   6.9035   96.378   6.9035 0.000000 0.000000 
1 1 1    8    8   25 o  371.623   7.7285  1630.28   67.533  1630.28   67.533  1630.28   67.533  371.623   7.7285  371.623   7.7285 0.000000 0.000000 
1 1 1    8    8   27 o  486.079   9.5017  2792.11  108.613  2792.11  108.613  2792.11  108.613  486.079   9.5017  486.079   9.5017 0.000000 0.000000 
1 1 1    8    8   28 o  154.244   4.5903  280.941   16.631  280.941   16.631  280.941   16.631  154.244   4.5903  154.244   4.5903 0.000000 0.000000 
1 1 1    8    8   29 o  306.679   4.9872  1108.81   35.977  1108.81   35.977  1108.81   35.977  306.679   4.9872  306.679   4.9872 0.000000 0.000000 
1 1 1    8    8   30 o   29.484   16.641   13.754   17.666   13.754   17.666   13.754   17.666   29.484   16.641   29.484   16.641 0.000000 0.000000 
1 1 1    8    8   31 o  139.391   4.8228  229.750   15.780  229.750   15.780  229.750   15.780  139.391   4.8228  139.391   4.8228 0.000000 0.000000 
1 1 1    8    8   32 f  429.426   8.6365  2182.23   87.212  2182.23   87.212  2182.23   87.212  429.426   8.6365  429.426   8.6365 0.000000 0.000000 
1 1 1    8    8   33 o  354.272   5.4091  1480.86   45.080  1480.86   45.080  1480.86   45.080  354.272   5.4091  354.272   5.4091 0.000000 0.000000 
1 1 1    8    8   34 o  120.274   8.2760  173.439   23.173  173.439   23.173  173.439   23.173  120.274   8.2760  120.274   8.2760 0.000000 0.000000 
1 1 1    8    8   35 o  200.658   6.8003  477.064   32.033  477.064   32.033  477.064   32.033  200.658   6.8003  200.658   6.8003 0.000000 0.000000 
1 1 1    8    8   36 o   42.103   12.619   25.964   10.894   25.964   10.894   25.964   10.894   42.103   12.619   42.103   12.619 0.000000 0.000000 
1 1 1    8    8   37 o   81.781   6.3960   80.405   12.138   80.405   12.138   80.405   12.138   81.781   6.3960   81.781   6.3960 0.000000 0.000000 
1 1 1    8    8   38 o   48.140   10.857   31.317   10.733   31.317   10.733   31.317   10.733   48.140   10.857   48.140   10.857 0.000000 0.000000 
1 1 1    8    8   39 o  211.674   4.4590  529.187   22.193  529.187   22.193  529.187   22.193  211.674   4.4590  211.674   4.4590 0.000000 0.000000 
1 1 1    8    8   40 o   19.609   10.592   6.5370   6.8131   6.5370   6.8131   6.5370   6.8131   19.609   10.592   19.609   10.592 0.000000 0.000000 
1 1 1    8    8   41 o   59.688   5.4435   43.188   7.5011   43.188   7.5011   43.188   7.5011   59.688   5.4435   59.688   5.4435 0.000000 0.000000 
1 1 1    8    8   42 o   79.684   4.3685   75.745   8.1368   75.745   8.1368   75.745   8.1368   79.684   4.3685   79.684   4.3685 0.000000 0.000000 
1 1 1    8    8   43 o   55.980   5.8435   38.469   7.5073   38.469   7.5073   38.469   7.5073   55.980   5.8435   55.980   5.8435 0.000000 0.000000 
1 1 1    8    8   44 o   76.794   4.6048   70.791   8.2545   70.791   8.2545   70.791   8.2545   76.794   4.6048   76.794   4.6048 0.000000 0.000000 
1 1 1    8    8   45 o   22.244   11.077   9.1881   7.0388   9.1881   7.0388   9.1881   7.0388   22.244   11.077   22.244   11.077 0.000000 0.000000 
1 1 1    8    8   46 o   62.340   5.6467   47.955   8.1290   47.955   8.1290   47.955   8.1290   62.340   5.6467   62.340   5.6467 0.000000 0.000000 
1 1 1    8    8   47 o   97.054   4.6204  113.975   10.500  113.975   10.500  113.975   10.500   97.054   4.6204   97.054   4.6204 0.000000 0.000000 
1 1 1    8    8   48 o   85.555   5.1923   89.981   10.367   89.981   10.367   89.981   10.367   85.555   5.1923   85.555   5.1923 0.000000 0.000000 
1 1 1    8    8   49 o   43.072   12.518   30.719   11.015   30.719   11.015   30.719   11.015   43.072   12.518   43.072   12.518 0.000000 0.000000 
1 1 1    8    8   50 o   39.302   10.226   24.209   8.1743   24.209   8.1743   24.209   8.1743   39.302   10.226   39.302   10.226 0.000000 0.000000 
1 1 1    8    8   51 o   38.706   10.381   24.351   8.1726   24.351   8.1726   24.351   8.1726   38.706   10.381   38.706   10.381 0.000000 0.000000 
1 1 1    9    0    1 o  205.852   3.8665  499.278   18.719  499.278   18.719  499.278   18.719  205.852   3.8665  205.852   3.8665 0.000000 0.000000 
1 1 1    9    0    2 o  206.053   3.8836  500.259   18.820  500.259   18.820  500.259   18.820  206.053   3.8836  206.053   3.8836 0.000000 0.000000 
1 1 1    9    0    3 o  1059.51   18.810 13265.12  468.741 13265.12  468.741 13265.12  468.741  1059.51   18.810  1059.51   18.810 0.000000 0.000000 
1 1 1    9    0    4 o  222.567   3.9982  583.606   20.929  583.606   20.929  583.606   20.929  222.567   3.9982  222.567   3.9982 0.000000 0.000000 
1 1 1    9    0    5 o  300.773   4.6367  1065.58   32.806  1065.58   32.806  1065.58   32.806  300.773   4.6367  300.773   4.6367 0.000000 0.000000 
1 1 1    9    0    6 o  332.437   4.9374  1301.72   38.613  1301.72   38.613  1301.72   38.613  332.437   4.9374  332.437   4.9374 0.000000 0.000000 
1 1 1    9    0    7 o  838.211   10.625  8281.00  209.544  8281.00  209.544  8281.00  209.544  838.211   10.625  838.211   10.625 0.000000 0.000000 
1 1 1    9    0    8 o  124.729   3.7517  183.605   10.991  183.605   10.991  183.605   10.991  124.729   3.7517  124.729   3.7517 0.000000 0.000000 
1 1 1    9    0    9 o  159.766   5.4645  301.528   20.494  301.528   20.494  301.528   20.494  159.766   5.4645  159.766   5.4645 0.000000 0.000000 
1 1 1    9    0   10 o  468.690   6.3623  2587.59   70.156  2587.59   70.156  2587.59   70.156  468.690   6.3623  468.690   6.3623 0.000000 0.000000 
1 1 1    9    0   11 o   41.799   6.6111   22.053   6.0172   22.053   6.0172   22.053   6.0172   41.799   6.6111   41.799   6.6111 0.000000 0.000000 
1 1 1    9    0   12 o  300.276   6.4264  1062.99   45.371  1062.99   45.371  1062.99   45.371  300.276   6.4264  300.276   6.4264 0.000000 0.000000 
1 1 1    9    0   13 o  239.716   5.6319  677.591   31.736  677.591   31.736  677.591   31.736  239.716   5.6319  239.716   5.6319 0.000000 0.000000 
1 1 1    9    0   14 o  214.173   3.9287  540.447   19.789  540.447   19.789  540.447   19.789  214.173   3.9287  214.173   3.9287 0.000000 0.000000 
1 1 1    9    0   15 o  228.348   4.0285  614.316   21.636  614.316   21.636  614.316   21.636  228.348   4.0285  228.348   4.0285 0.000000 0.000000 
1 1 1    9    0   16 o  291.337   4.5563  999.838   31.226  999.838   31.226  999.838   31.226  291.337   4.5563  291.337   4.5563 0.000000 0.000000 
1 1 1    9    0   17 o  309.515   4.7208  1128.49   34.373  1128.49   34.373  1128.49   34.373  309.515   4.7208  309.515   4.7208 0.000000 0.000000 
1 1 1    9    0   18 o  502.777   6.7373  2978.17   79.695  2978.17   79.695  2978.17   79.695  502.777   6.7373  502.777   6.7373 0.000000 0.000000 
1 1 1    9    0   19 o  439.789   6.0465  2278.58   62.562  2278.58   62.562  2278.58   62.562  439.789   6.0465  439.789   6.0465 0.000000 0.000000 
1 1 1    9    0   20 o  557.712   7.3848  3665.27   96.900  3665.27   96.900  3665.27   96.900  557.712   7.3848  557.712   7.3848 0.000000 0.000000 
1 1 1    9    0   21 o  276.514   6.5733  901.935   42.726  901.935   42.726  901.935   42.726  276.514   6.5733  276.514   6.5733 0.000000 0.000000 
1 1 1    9    0   22 o  342.673   5.0312  1383.38   40.559  1383.38   40.559  1383.38   40.559  342.673   5.0312  342.673   5.0312 0.000000 0.000000 
1 1 1    9    0   23 o  413.296   5.7766  2012.58   56.168  2012.58   56.168  2012.58   56.168  413.296   5.7766  413.296   5.7766 0.000000 0.000000 
1 1 1    9    0   24 o   39.286   15.147   24.833   13.278   24.833   13.278   24.833   13.278   39.286   15.147   39.286   15.147 0.000000 0.000000 
1 1 1    9    0   25 o  401.629   5.7261  1900.78   54.104  1900.78   54.104  1900.78   54.104  401.629   5.7261  401.629   5.7261 0.000000 0.000000 
1 1 1    9    0   26 o  283.488   4.6306  946.989   30.878  946.989   30.878  946.989   30.878  283.488   4.6306  283.488   4.6306 0.000000 0.000000 
1 1 1    9    0   27 o  312.247   4.9022  1148.92   36.008  1148.92   36.008  1148.92   36.008  312.247   4.9022  312.247   4.9022 0.000000 0.000000 
1 1 1    9    0   28 f  821.607   10.487  7971.04  202.718  7971.04  202.718  7971.04  202.718  821.607   10.487  821.607   10.487 0.000000 0.000000 
1 1 1    9    0   29 o  250.954   6.6095  743.597   38.979  743.597   38.979  743.597   38.979  250.954   6.6095  250.954   6.6095 0.000000 0.000000 
1 1 1    9    0   30 o  564.539   7.5220  3758.93   99.908  3758.93   99.908  3758.93   99.908  564.539   7.5220  564.539   7.5220 0.000000 0.000000 
1 1 1    9    0   31 o  102.009   4.9210  123.405   11.752  123.405   11.752  123.405   11.752  102.009   4.9210  102.009   4.9210 0.000000 0.000000 
1 1 1    9    0   32 o   25.156   13.567   10.630   11.162   10.630   11.162   10.630   11.162   25.156   13.567   25.156   13.567 0.000000 0.000000 
1 1 1    9    0   33 o   93.514   6.6519  104.632   14.471  104.632   14.471  104.632   14.471   93.514   6.6519   93.514   6.6519 0.000000 0.000000 
1 1 1    9    0   34 o   70.579   8.8443   61.508   14.067   61.508   14.067   61.508   14.067   70.579   8.8443   70.579   8.8443 0.000000 0.000000 
1 1 1    9    0   35 o  255.541   4.6241  770.040   27.792  770.040   27.792  770.040   27.792  255.541   4.6241  255.541   4.6241 0.000000 0.000000 
1 1 1    9    0   36 o   49.084   11.273   32.608   11.340   32.608   11.340   32.608   11.340   49.084   11.273   49.084   11.273 0.000000 0.000000 
1 1 1    9    0   37 o  431.722   6.1471  2200.04   62.434  2200.04   62.434  2200.04   62.434  431.722   6.1471  431.722   6.1471 0.000000 0.000000 
1 1 1    9    0   38 o  350.646   5.3868  1450.89   44.434  1450.89   44.434  1450.89   44.434  350.646   5.3868  350.646   5.3868 0.000000 0.000000 
1 1 1    9    0   39 o   97.762   6.0421  114.055   13.781  114.055   13.781  114.055   13.781   97.762   6.0421   97.762   6.0421 0.000000 0.000000 
1 1 1    9    0   40 o  204.188   4.5606  492.175   21.893  492.175   21.893  492.175   21.893  204.188   4.5606  204.188   4.5606 0.000000 0.000000 
1 1 1    9    0   41 o   54.941   10.529   39.468   12.168   39.468   12.168   39.468   12.168   54.941   10.529   54.941   10.529 0.000000 0.000000 
1 1 1    9    0   42 o   36.799   14.457   22.208   12.006   22.208   12.006   22.208   12.006   36.799   14.457   36.799   14.457 0.000000 0.000000 
1 1 1    9    0   43 o   84.621   6.7281   86.329   13.205   86.329   13.205   86.329   13.205   84.621   6.7281   84.621   6.7281 0.000000 0.000000 
1 1 1    9    0   44 o  104.600   5.7325  130.615   14.016  130.615   14.016  130.615   14.016  104.600   5.7325  104.600   5.7325 0.000000 0.000000 
1 1 1    9    0   45 o  111.376   8.5098  150.847   22.008  150.847   22.008  150.847   22.008  111.376   8.5098  111.376   8.5098 0.000000 0.000000 
1 1 1    9    0   46 o  313.338   5.1578  1165.77   38.015  1165.77   38.015  1165.77   38.015  313.338   5.1578  313.338   5.1578 0.000000 0.000000 
1 1 1    9    0   47 o   38.109   14.507   24.507   12.244   24.507   12.244   24.507   12.244   38.109   14.507   38.109   14.507 0.000000 0.000000 
1 1 1    9    0   48 f   86.080   6.7380   91.003   13.459   91.003   13.459   91.003   13.459   86.080   6.7380   86.080   6.7380 0.000000 0.000000 
1 1 1    9    0   49 o   31.548   17.376   21.912   18.705   21.912   18.705   21.912   18.705   31.548   17.376   31.548   17.376 0.000000 0.000000 
1 1 1    9    0   50 o   32.397   17.911   25.524   19.960   25.524   19.960   25.524   19.960   32.397   17.911   32.397   17.911 0.000000 0.000000 
1 1 1    9    0   51 o   44.722   18.642   43.655   19.607   43.655   19.607   43.655   19.607   44.722   18.642   44.722   18.642 0.000000 0.000000 
1 1 1    9    0   52 o   18.770   12.625   1.7480   15.907   1.7480   15.907   1.7480   15.907   18.770   12.625   18.770   12.625 0.000000 0.000000 
1 1 1    9    0   53 o   18.628   12.525   3.6592   15.630   3.6592   15.630   3.6592   15.630   18.628   12.525   18.628   12.525 0.000000 0.000000 
1 1 1    9    0   54 o   18.075   11.838   6.2857   12.519   6.2857   12.519   6.2857   12.519   18.075   11.838   18.075   11.838 0.000000 0.000000 
1 1 1    9    1    0 o  202.791   5.4028  485.121   25.746  485.121   25.746  485.121   25.746  202.791   5.4028  202.791   5.4028 0.000000 0.000000 
1 1 1    9    1    1 o  635.117   8.2325  4754.16  123.065  4750.93  173.827  4757.41  174.254  634.428   11.641  634.857   11.662 -0.4293823 16.47740 
1 1 1    9    1    2 o  418.076   5.8078  2058.50   57.150  2212.91   88.167  1946.61   75.052  433.277   8.6456  406.431   7.8457 26.84659 11.67480 
1 1 1    9    1    3 o  368.206   7.4832  1597.48   64.852   0.0000   0.0000  1597.48   64.852  ?   ?   368.206   7.4832 0.000000 7.483154 
1 1 1    9    1    4 o  689.713   8.8777  5608.00  144.117  5927.25  220.073  5368.30  190.695  708.330   13.200  674.326   12.015 34.00385 17.84958 
1 1 1    9    1    5 o  259.737   4.2626  794.251   26.059  808.486   37.095  780.381   36.616  262.003   6.0153  257.407   6.0436 4.595123 8.527000 
1 1 1    9    1    6 o  480.086   6.4772  2714.90   73.190  2758.52  105.318  2674.17  101.786  483.696   9.2509  476.260   9.0802 7.436096 12.96264 
1 1 1    9    1    7 o  126.969   3.5949  189.773   10.743  193.850   14.697  185.095   15.743  128.311   4.8664  125.373   5.3351 2.937508 7.221165 
1 1 1    9    1    8 o  344.039   5.0454  1393.71   40.856  1306.71   52.803  1523.49   64.491  333.055   6.7360  359.573   7.6202 -26.51822 10.17054 
1 1 1    9    1    9 o  151.719   5.3892  271.063   19.244   0.0000   0.0000  271.063   19.244  ?   ?   151.719   5.3892 0.000000 5.389153 
1 1 1    9    1   10 o  445.957   8.7044  2344.35   91.364   0.0000   0.0000  2344.35   91.364  ?   ?   445.957   8.7044 0.000000 8.704383 
1 1 1    9    1   11 f  268.151   4.3238  846.550   27.289  858.881   38.299  833.834   38.894  270.045   6.0257  266.071   6.2106 3.973297 8.653393 
1 1 1    9    1   12 o  224.146   5.4407  591.647   28.703  591.647   28.703   0.0000   0.0000  224.146   5.4407  ?   ?  0.000000 5.440715 
1 1 1    9    1   13 o  215.589   5.3341  547.324   27.067  547.324   27.067   0.0000   0.0000  215.589   5.3341  ?   ?  0.000000 5.334116 
1 1 1    9    1   14 o  169.197   5.5217  337.129   21.989   0.0000   0.0000  337.129   21.989  ?   ?   169.197   5.5217 0.000000 5.521689 
1 1 1    9    1   15 o   92.987   3.7947  101.789   8.3052   94.389   10.245  115.974   14.184   89.400   4.8874   99.040   6.1147 -9.640167 7.827891 
1 1 1    9    1   16 o   93.642   3.8670  103.230   8.5230  114.758   10.890   85.006   13.693   98.724   4.6866   84.661   6.9323 14.06339 8.367868 
1 1 1    9    1   17 o  327.478   4.8709  1262.76   37.544  1232.30   50.474  1300.49   56.171  323.427   6.6305  332.225   7.1835 -8.797668 9.775789 
1 1 1    9    1   18 o  234.047   4.0479  644.901   22.298  619.981   29.157  680.015   34.609  229.445   5.3990  240.273   6.1199 -10.82814 8.160985 
1 1 1    9    1   19 o  448.584   6.1410  2370.35   64.838  2483.99   95.889  2274.61   88.007  458.978   8.8762  439.242   8.5127 19.73523 12.29853 
1 1 1    9    1   20 o  237.362   3.2817  663.223   18.334  696.426   31.925  646.884   22.395  243.167   5.5780  234.403   4.0592 8.764435 6.898673 
1 1 1    9    1   21 o  491.904   6.6185  2850.93   76.628   0.0000   0.0000  2850.93   76.628  ?   ?   491.904   6.6185 0.000000 6.618525 
1 1 1    9    1   22 o  263.186   4.2824  815.574   26.528   0.0000   0.0000  815.574   26.528  ?   ?   263.186   4.2824 0.000000 4.282421 
1 1 1    9    1   23 o  538.723   5.8358  3418.81   73.997   0.0000   0.0000  3418.81   73.997  ?   ?   538.723   5.8358 0.000000 5.835836 
1 1 1    9    1   24 o  157.546   3.5647  292.213   13.218   0.0000   0.0000  292.213   13.218  ?   ?   157.546   3.5647 0.000000 3.564662 
1 1 1    9    1   25 o  281.215   3.6465  931.052   24.136   0.0000   0.0000  931.052   24.136  ?   ?   281.215   3.6465 0.000000 3.646512 
1 1 1    9    1   26 o  270.528   4.5089  861.844   28.709   0.0000   0.0000  861.844   28.709  ?   ?   270.528   4.5089 0.000000 4.508855 
1 1 1    9    1   27 o  269.828   6.5983  858.074   41.905   0.0000   0.0000  858.074   41.905  ?   ?   269.828   6.5983 0.000000 6.598280 
1 1 1    9    1   28 o  467.479   5.2309  2574.24   57.555  2579.97   99.001  2571.31   70.737  467.570   8.9959  467.101   6.4341 0.4690857 11.06001 
1 1 1    9    1   29 o  111.975   4.3474  147.654   11.458   0.0000   0.0000  147.654   11.458  ?   ?   111.975   4.3474 0.000000 4.347426 
1 1 1    9    1   30 o  249.015   3.5807  730.068   20.987  806.576   38.365  697.398   25.070  261.619   6.2304  243.353   4.3770 18.26614 7.614248 
1 1 1    9    1   31 o  421.831   4.8439  2095.80   48.093  2048.00   79.980  2122.88   60.190  416.678   8.1552  424.451   6.0249 -7.773102 10.13937 
1 1 1    9    1   32 o  387.417   5.5445  1768.29   50.558  1721.63   69.031  1822.29   74.254  382.077   7.6762  393.050   8.0265 -10.97266 11.10622 
1 1 1    9    1   33 o  198.753   4.0651  465.175   19.017  457.235   26.245  473.951   27.592  196.992   5.6605  200.553   5.8454 -3.560516 8.136978 
1 1 1    9    1   34 o  131.569   3.6524  203.824   11.310  136.525   16.333  265.833   15.678  107.421   6.4903  150.236   4.4337 -42.81494 7.860138 
1 1 1    9    1   35 o  132.045   3.6640  205.315   11.388  202.106   18.256  207.359   14.570  130.947   5.9232  132.677   4.6656 -1.729614 7.540001 
1 1 1    9    1   36 o  232.108   3.6198  634.413   19.775  672.993   34.691  615.843   24.068  238.917   6.1691  228.648   4.4723 10.26979 7.619643 
1 1 1    9    1   37 o  261.098   3.9215  802.906   24.099  732.974   40.679  840.721   29.914  249.260   6.9338  267.126   4.7578 -17.86603 8.409173 
1 1 1    9    1   38 o  368.544   3.9206  1599.72   34.009  1634.36   49.333  1568.34   46.948  372.354   5.6290  364.773   5.4682 7.581238 7.847715 
1 1 1    9    1   39 f  127.564   3.5917  191.629   10.784  206.647   15.310  176.842   15.192  132.430   4.9119  122.496   5.2691 9.933197 7.203526 
1 1 1    9    1   40 o  105.671   4.0308  131.519   10.025  129.109   14.139  133.955   14.217  104.494   5.7710  106.450   5.6951 -1.955681 8.107936 
1 1 1    9    1   41 o  316.086   3.6133  1176.60   26.882  1193.06   38.682  1161.23   37.384  318.172   5.1654  313.909   5.0599 4.263367 7.230751 
1 1 1    9    1   42 o  176.931   3.2793  368.637   13.656  374.427   19.706  363.287   18.941  178.255   4.6970  175.589   4.5832 2.666397 6.562564 
1 1 1    9    1   43 o  217.299   3.2743  556.103   16.746  561.041   23.999  551.416   23.379  218.177   4.6734  216.303   4.5922 1.873978 6.552022 
1 1 1    9    1   44 o  131.409   3.5827  203.444   11.081  208.821   15.899  198.364   15.453  133.061   5.0764  129.687   5.0626 3.373566 7.169365 
1 1 1    9    1   45 o   89.551   4.5061   94.818   9.4673  103.369   13.572   86.716   13.212   93.324   6.2146   85.386   6.6261 7.937683 9.084394 
1 1 1    9    1   46 o  117.933   4.4787  164.118   12.432  164.347   15.191  163.653   21.633  117.937   5.4724  117.176   7.8898 0.7609482 9.601937 
1 1 1    9    1   47 o  149.530   3.0131  263.539   10.604  271.204   17.624  259.189   13.276  151.491   4.9429  148.223   3.8056 3.268600 6.238146 
1 1 1    9    1   48 o   81.524   3.1853   78.387   6.1120   87.621   13.742   76.109   6.8242   85.582   6.8803   80.306   3.6104 5.275703 7.770002 
1 1 1    9    1   49 o  121.379   2.8619  173.763   8.1762  167.009   15.509  176.362   9.6219  118.637   5.5541  122.234   3.3444 -3.597565 6.483346 
1 1 1    9    1   50 f   89.807   3.4262   95.276   7.2421   97.454   23.134   95.040   7.6254   88.538   11.364   89.677   3.6127 -1.138275 11.92413 
1 1 1    9    1   51 o   43.639   5.0076   22.910   5.0502   8.7694   12.571   25.631   5.5148   31.369   12.075   46.159   5.1646 -14.78994 13.13281 
1 1 1    9    1   52 o   66.028   4.2555   51.917   6.5783   34.462   16.588   55.175   7.1659   51.194   13.553   68.030   4.5007 -16.83580 14.28115 
1 1 1    9    1   53 f   38.039   6.8491   17.917   5.9066   0.0000   0.0000   17.917   5.9066  ?   ?    38.039   6.8491 0.000000 6.849114 
1 1 1    9    1   54 o   45.896   4.7476   25.356   5.0544   27.996   9.8662   24.417   5.8853   46.946   9.2580   44.805   5.7107 2.140663 10.87764 
1 1 1    9    2    0 o  132.459   3.6427  206.973   11.337  206.973   11.337  206.973   11.337  132.459   3.6427  132.459   3.6427 0.000000 0.000000 
1 1 1    9    2    1 o  371.632   4.3502  1626.03   38.051  1725.38   49.862  1487.51   58.879  382.767   5.5347  355.328   7.0402 27.43893 8.955312 
1 1 1    9    2    2 o  306.027   3.3052  1102.41   23.807  1138.42   34.803  1070.73   32.637  310.944   4.7555  301.564   4.5982 9.380585 6.614977 
1 1 1    9    2    3 f  672.489   7.0811  5328.14  112.081  5378.85  196.947  5303.85  136.306  674.899   12.398  670.771   8.6336 4.127930 15.10825 
1 1 1    9    2    4 o  620.596   5.7026  4535.77   83.297  4570.37  119.102  4502.64  116.539  622.725   8.1260  618.106   8.0105 4.618713 11.41054 
1 1 1    9    2    5 o  448.169   4.3358  2364.74   45.736  2306.17   62.535  2432.10   67.064  442.499   6.0043  454.403   6.2705 -11.90375 8.681638 
1 1 1    9    2    6 o  458.306   4.4195  2472.96   47.674  2586.77   71.454  2381.65   64.001  468.616   6.4784  449.680   6.0470 18.93613 8.861985 
1 1 1    9    2    7 o  604.292   5.5723  4300.42   79.255  4245.58  110.024  4359.56  114.264  600.230   7.7879  608.213   7.9819 -7.982849 11.15184 
1 1 1    9    2    8 o  213.338   2.7702  535.705   13.910  516.817   19.097  557.049   20.301  209.526   3.8724  217.527   3.9651 -8.000793 5.542385 
1 1 1    9    2    9 f   63.400   3.6160   47.471   5.3735   56.316   8.7297   42.075   6.8183   68.941   5.4237   59.576   4.9062 9.365143 7.313490 
1 1 1    9    2   10 o  208.006   3.8754  509.346   18.973   0.0000   0.0000  509.346   18.973  ?   ?   208.006   3.8754 0.000000 3.875407 
1 1 1    9    2   11 o   98.872   3.9026  115.084   9.0820  124.393   14.664  109.290   11.568  102.587   6.1006   96.203   5.1272 6.384048 7.969002 
1 1 1    9    2   12 o  444.730   6.0981  2329.55   63.832  2329.55   63.832   0.0000   0.0000  444.730   6.0981  ?   ?  0.000000 6.098135 
1 1 1    9    2   13 o  436.112   6.0677  2240.14   62.282  2171.93   84.736  2320.29   91.856  429.258   8.3869  443.641   8.7969 -14.38348 12.15422 
1 1 1    9    2   14 o  572.819   5.3234  3863.98   71.771  4056.90  108.502  3713.90   95.699  586.719   7.8571  561.429   7.2421 25.29022 10.68558 
1 1 1    9    2   15 o  295.278   3.7901  1026.42   26.341  971.945   44.113  1056.61   32.837  287.241   6.5248  299.563   4.6573 -12.32202 8.016489 
1 1 1    9    2   16 o  204.452   3.2457  492.050   15.619  468.024   27.181  503.894   19.084  199.344   5.7932  206.886   3.9192 -7.542755 6.994416 
1 1 1    9    2   17 o  203.904   3.2323  489.415   15.513  552.007   30.813  468.165   17.954  216.482   6.0474  199.418   3.8251 17.06374 7.155581 
1 1 1    9    2   18 o  319.627   4.8170  1202.97   36.238   0.0000   0.0000  1202.97   36.238  ?   ?   319.627   4.8170 0.000000 4.817034 
1 1 1    9    2   19 o  521.248   6.9560  3201.48   85.339   0.0000   0.0000  3201.48   85.339  ?   ?   521.248   6.9560 0.000000 6.955988 
1 1 1    9    2   20 o  256.872   3.4906  776.770   21.104   0.0000   0.0000  776.770   21.104  ?   ?   256.872   3.4906 0.000000 3.490567 
1 1 1    9    2   21 o  309.432   3.8645  1127.27   28.145   0.0000   0.0000  1127.27   28.145  ?   ?   309.432   3.8645 0.000000 3.864455 
1 1 1    9    2   22 o  188.131   3.7829  416.692   16.750   0.0000   0.0000  416.692   16.750  ?   ?   188.131   3.7829 0.000000 3.782860 
1 1 1    9    2   23 o  649.507   6.8808  4971.67  105.188   0.0000   0.0000  4971.67  105.188  ?   ?   649.507   6.8808 0.000000 6.880787 
1 1 1    9    2   24 o  660.865   6.9834  5147.60  108.623   0.0000   0.0000  5147.60  108.623  ?   ?   660.865   6.9834 0.000000 6.983356 
1 1 1    9    2   25 o  787.458   8.2029  7313.44  152.034   0.0000   0.0000  7313.44  152.034  ?   ?   787.458   8.2029 0.000000 8.202889 
1 1 1    9    2   26 o  225.726   4.0457  599.958   21.494   0.0000   0.0000  599.958   21.494  ?   ?   225.726   4.0457 0.000000 4.045688 
1 1 1    9    2   27 o  304.651   3.8389  1092.81   27.527   0.0000   0.0000  1092.81   27.527  ?   ?   304.651   3.8389 0.000000 3.838859 
1 1 1    9    2   28 o  259.823   3.5204  794.807   21.528   0.0000   0.0000  794.807   21.528  ?   ?   259.823   3.5204 0.000000 3.520359 
1 1 1    9    2   29 o  353.476   3.6434  1471.10   30.312   0.0000   0.0000  1471.10   30.312  ?   ?   353.476   3.6434 0.000000 3.643390 
1 1 1    9    2   30 o  286.339   3.2218  965.251   21.713  971.837   43.317  963.041   25.093  287.156   6.4090  285.993   3.7278 1.163086 7.414289 
1 1 1    9    2   31 o  301.328   3.3283  1068.97   23.605  1002.71   43.787  1096.12   28.027  291.683   6.3780  305.107   3.9028 -13.42444 7.477356 
1 1 1    9    2   32 o  554.132   7.3513  3620.89   95.879  3798.75  144.197  3479.94  128.366  566.918   10.807  542.766   10.048 24.15155 14.75637 
1 1 1    9    2   33 o  136.850   5.9954  220.706   19.311   0.0000   0.0000  220.706   19.311  ?   ?   136.850   5.9954 0.000000 5.995352 
1 1 1    9    2   34 o  254.570   4.5754  763.330   27.414   0.0000   0.0000  763.330   27.414  ?   ?   254.570   4.5754 0.000000 4.575352 
1 1 1    9    2   35 o  298.829   3.9468  1051.66   27.760  1145.67   51.018  1012.12   33.086  311.663   6.9549  293.107   4.7959 18.55649 8.448192 
1 1 1    9    2   36 o  253.778   3.6947  758.445   22.069  742.222   36.244  768.003   27.820  250.898   6.1376  255.322   4.6294 -4.424530 7.687738 
1 1 1    9    2   37 o   97.538   4.4255  112.076   10.160  113.995   15.968  110.770   13.170   98.050   6.9643   96.759   5.8097 1.290939 9.069404 
1 1 1    9    2   38 o  317.535   4.1201  1187.67   30.793  1227.67   54.100  1168.49   37.451  322.547   7.1262  314.890   5.0532 7.657501 8.735985 
1 1 1    9    2   39 o  387.304   4.6343  1767.31   42.246  1850.34   76.195  1730.45   50.763  395.823   8.1786  383.141   5.6291 12.68173 9.928576 
1 1 1    9    2   40 o   71.918   5.7693   61.366   9.6836   62.522   15.581   60.638   12.361   72.120   9.4028   71.289   7.4780 0.8311920 12.01392 
1 1 1    9    2   41 o   84.218   3.5705   83.529   7.0776   90.984   16.387   81.819   7.8473   87.402   8.0563   83.344   4.0004 4.057838 8.994825 
1 1 1    9    2   42 o  280.982   3.7711  929.951   24.940  914.618   43.262  937.584   30.523  278.401   6.6022  282.072   4.5974 -3.670990 8.045184 
1 1 1    9    2   43 o  191.013   2.9143  429.653   13.102  458.343   19.956  407.914   17.371  197.214   4.2991  186.068   3.9665 11.14633 5.849381 
1 1 1    9    2   44 o   60.264   4.9960   43.131   7.0226   36.174   15.277   44.995   7.9075   54.018   12.292   61.502   5.5215 -7.483223 13.47552 
1 1 1    9    2   45 o  367.248   3.8496  1589.91   33.275  1606.80   67.384  1584.46   38.266  368.232   7.7747  366.516   4.4358 1.716034 8.951147 
1 1 1    9    2   46 o  200.606   2.9910  474.207   14.123  446.645   28.001  483.611   16.355  194.288   6.1232  202.544   3.4308 -8.256027 7.018790 
1 1 1    9    2   47 o   40.997   5.5970   20.256   5.2597   21.254   8.5574   19.650   6.6678   41.407   9.0345   40.052   7.3437 1.354984 11.64272 
1 1 1    9    2   48 o   79.898   3.4024   75.327   6.3984   81.510   10.748   71.933   7.9634   82.747   5.5506   77.890   4.3613 4.856468 7.059040 
1 1 1    9    2   49 f   70.568   3.4986   58.810   5.8110   47.953   8.5970   67.944   7.8850   63.265   5.8394   75.641   4.4485 -12.37576 7.340837 
1 1 1    9    2   50 o  114.298   2.7140  154.128   7.3011  157.263   10.767  151.459   9.9342  115.290   3.9677  113.177   3.7293 2.112328 5.445221 
1 1 1    9    2   51 o   25.710   7.7350   8.0484   5.0624  -3.2068   7.7490   16.429   6.6864   18.832   8.4440   36.223   8.0515 -17.39085 11.66740 
1 1 1    9    2   52 o   33.963   8.3983   14.543   6.6757   21.859   15.551   12.890   7.3915   41.713   13.700   32.090   9.2677 9.622787 16.54038 
1 1 1    9    2   53 o   54.312   4.6653   35.352   5.9059   31.121   8.8887   38.696   7.9025   50.115   7.7887   56.513   6.0344 -6.398823 9.852774 
1 1 1    9    3    0 f  1415.45   17.592 23656.09  585.872 23656.09  585.872 23656.09  585.872  1415.45   17.592  1415.45   17.592 0.000000 0.000000 
1 1 1    9    3    1 o  219.656   3.9744  568.016   20.548  568.016   20.548   0.0000   0.0000  219.656   3.9744  ?   ?  0.000000 3.974441 
1 1 1    9    3    2 o  566.316   5.2637  3776.70   70.162  3777.77   99.238  3775.63   99.209  566.214   7.4465  566.053   7.4464 0.1604614 10.53088 
1 1 1    9    3    3 f  260.091   4.2758  796.437   26.175   0.0000   0.0000  796.437   26.175  ?   ?   260.091   4.2758 0.000000 4.275841 
1 1 1    9    3    4 o  361.277   3.6881  1536.51   31.361  1542.72   44.602  1530.43   44.105  361.950   5.2355  360.506   5.1979 1.444244 7.377623 
1 1 1    9    3    5 o  230.783   2.8586  626.912   15.528  625.966   21.982  627.855   21.937  230.587   4.0503  230.935   4.0359 -0.3479462 5.717853 
1 1 1    9    3    6 o  312.309   3.3491  1148.15   24.618  1168.95   35.530  1128.94   34.142  315.083   4.7910  309.646   4.6846 5.436829 6.700699 
1 1 1    9    3    7 o  215.555   3.2363  546.937   16.419  647.037   32.940  513.844   18.940  234.383   5.9711  208.921   3.8517 25.46213 7.105568 
1 1 1    9    3    8 o  482.389   5.3006  2740.28   60.183  2770.10  105.441  2725.87   73.295  484.684   9.2428  481.042   6.4736 3.642365 11.28434 
1 1 1    9    3    9 o  406.915   4.6331  1949.58   44.374  2043.25   81.096  1909.55   53.014  416.348   8.2756  402.669   5.5936 13.67828 9.988687 
1 1 1    9    3   10 o  393.668   7.9496  1826.49   73.659  1826.49   73.659   0.0000   0.0000  393.668   7.9496  ?   ?  0.000000 7.949619 
1 1 1    9    3   11 o  143.786   2.9500  243.354   9.9836  214.187   11.718  320.589   19.068  134.887   3.6910  165.003   4.9099 -30.11678 6.142501 
1 1 1    9    3   12 o  439.226   4.9449  2271.67   51.120  2382.26   94.649  2226.12   60.742  449.496   8.9463  434.745   5.9361 14.75009 10.73661 
1 1 1    9    3   13 o  649.875   6.8764  4975.85  105.182  5239.95  196.587  4869.92  124.501  666.024   12.541  642.763   8.2295 23.26044 14.99972 
1 1 1    9    3   14 o  504.759   5.5387  3000.60   65.802  3222.43  125.847  2917.14   77.195  522.615   10.231  497.613   6.5910 25.00244 12.17014 
1 1 1    9    3   15 o  320.367   4.9511  1208.58   37.333  1283.29   56.295  1149.92   49.880  330.006   7.2477  312.413   6.7835 17.59305 9.926961 
1 1 1    9    3   16 o  932.207   11.796 10262.77  258.822 10122.46  358.264 10415.94  374.322  924.278   16.469  937.386   16.966 -13.10748 23.64441 
1 1 1    9    3   17 o  496.650   4.7362  2904.49   55.364  2952.24  113.868  2889.71   63.357  500.255   9.6709  495.339   5.4344 4.915955 11.09315 
1 1 1    9    3   18 o  621.485   5.7321  4549.46   83.847  4429.44  161.837  4593.50   98.030  612.470   11.227  624.389   6.6705 -11.91888 13.05877 
1 1 1    9    3   19 o   20.952   7.4375   4.4400   4.6017   28.895   12.985   0.9276   4.9211   48.495   11.543   17.619   7.2857 30.87600 13.64988 
1 1 1    9    3   20 o  685.453   6.2542  5535.53  100.900  5633.71  207.797  5505.24  115.421  690.275   12.790  683.454   7.1751 6.821106 14.66514 
1 1 1    9    3   21 o  247.586   3.0111  721.580   17.547  766.594   38.709  709.939   19.685  255.068   6.4477  245.571   3.4058 9.496887 7.291972 
1 1 1    9    3   22 o  392.291   3.9517  1811.94   36.487  1847.43   76.059  1801.33   41.584  395.802   8.1644  391.112   4.5173 4.690552 9.330789 
1 1 1    9    3   23 o  281.393   3.2391  932.154   21.452  791.561   38.354  996.163   25.879  259.184   6.2872  290.876   3.7800 -31.69135 7.336058 
1 1 1    9    3   24 o  363.947   4.3491  1559.79   37.255  1519.43   64.179  1580.30   45.752  358.976   7.5959  366.276   5.3071 -7.299469 9.266258 
1 1 1    9    3   25 f  154.743   4.3264  281.981   15.757  304.251   23.980  265.056   20.904  160.678   6.3408  149.985   5.9216 10.69293 8.675892 
1 1 1    9    3   26 o  201.938   4.3329  480.222   20.594  450.495   28.684  511.847   29.586  195.518   6.2331  208.415   6.0312 -12.89796 8.673362 
1 1 1    9    3   27 o  134.869   2.7950  214.124   8.8723  170.938   20.446  224.143   9.8479  120.187   7.2619  137.985   3.0322 -17.79816 7.869552 
1 1 1    9    3   28 o  424.296   4.2212  2120.02   42.155  2181.65   89.028  2102.20   47.861  429.947   8.7976  422.468   4.8132 7.479095 10.02822 
1 1 1    9    3   29 o  324.043   4.0517  1236.48   30.902  1343.63   61.047  1199.57   35.832  337.524   7.6844  319.132   4.7703 18.39212 9.044702 
1 1 1    9    3   30 o  329.423   4.0481  1277.88   31.387   0.0000   0.0000  1277.88   31.387  ?   ?   329.423   4.0481 0.000000 4.048104 
1 1 1    9    3   31 o  171.840   5.8002  347.953   23.459   0.0000   0.0000  347.953   23.459  ?   ?   171.840   5.8002 0.000000 5.800226 
1 1 1    9    3   32 o  373.003   5.3368  1639.19   46.854   0.0000   0.0000  1639.19   46.854  ?   ?   373.003   5.3368 0.000000 5.336843 
1 1 1    9    3   33 f   81.016   3.7131   77.288   7.0804   0.0000   0.0000   77.288   7.0804  ?   ?    81.016   3.7131 0.000000 3.713139 
1 1 1    9    3   34 o  211.258   2.9037  525.426   14.438  487.793   27.022  540.462   17.081  203.444   5.6432  214.245   3.3872 -10.80118 6.581738 
1 1 1    9    3   35 f   66.901   3.8711   52.888   6.0695   56.441   12.236   51.728   6.9902   68.725   7.6964   66.111   4.5194 2.614639 8.925208 
1 1 1    9    3   36 o  161.656   2.5482  307.648   9.6957  303.870   15.202  310.238   12.588  160.619   4.0212  162.317   3.2950 -1.697205 5.198810 
1 1 1    9    3   37 o   84.209   4.0019   83.526   7.9317   66.009   10.144  111.085   12.724   74.597   5.8236   96.910   5.6021 -22.31299 8.080731 
1 1 1    9    3   38 o  180.129   2.6185  381.988   11.102  389.661   17.584  376.903   14.315  181.879   4.1076  178.903   3.3997 2.975983 5.332014 
1 1 1    9    3   39 f  133.855   2.9845  210.959   9.4029  203.934   13.543  217.498   13.065  131.571   4.3733  135.885   4.0850 -4.314316 5.984407 
1 1 1    9    3   40 o   63.996   5.9594   48.709   8.8732   36.632   10.318   83.011   17.388   55.093   8.2073   83.318   9.0104 -28.22537 12.18799 
1 1 1    9    3   41 o  254.696   3.7639  764.067   22.564  789.210   39.121  751.533   27.621  258.643   6.4263  252.542   4.6468 6.100296 7.930352 
1 1 1    9    3   42 o  103.632   4.3960  126.554   10.722  142.271   17.874  117.718   13.402  109.550   6.9682   99.738   5.7330 9.811409 9.023509 
1 1 1    9    3   43 o  283.499   3.3646  946.733   22.451  963.587   31.630  929.621   31.871  285.884   4.7007  280.786   4.8225 5.097382 6.734510 
1 1 1    9    3   44 o  162.777   3.0695  312.121   11.760  326.046   16.278  296.920   17.008  166.301   4.1588  158.671   4.5541 7.629837 6.167248 
1 1 1    9    3   45 o  214.298   3.0853  541.111   15.562  562.487   21.894  519.285   22.124  218.368   4.2598  209.789   4.4805 8.579407 6.182309 
1 1 1    9    3   46 o  118.248   3.3552  164.855   9.3381  162.305   12.433  168.154   14.144  117.244   4.5054  119.288   5.0378 -2.044617 6.758521 
1 1 1    9    3   47 o  133.395   2.8746  209.766   9.0252  225.586   13.706  197.656   11.992  138.199   4.2138  129.391   3.9377 8.807785 5.767265 
1 1 1    9    3   48 o   36.150   7.4384   16.153   6.1179   20.227   8.5224   11.822   8.7877   40.247   9.1977   31.701   10.293 8.545660 13.80399 
1 1 1    9    3   49 o   45.709   5.9063   25.256   6.2057   43.876   8.6112   5.1377   8.9511   60.402   6.1426   25.892   10.126 34.51028 11.84362 
1 1 1    9    3   50 o   71.110   4.0670   60.066   6.7786   51.538   9.4590   69.070   9.7192   65.425   6.2173   75.998   5.4701 -10.57211 8.281137 
1 1 1    9    3   51 o   19.341   8.2637   0.0865   6.6658   0.8089   8.2855  -1.2390   11.223   21.939   9.2875   24.112   10.513 -2.172812 14.02789 
1 1 1    9    3   52 o   24.594   8.9263   6.2582   6.6693   9.4816   8.3967   0.7492   10.977   28.925   10.064   24.832   10.607 4.092283 14.62185 
1 1 1    9    3   53 o   61.666   4.5694   45.507   6.5849   60.376   9.8836   33.639   8.8302   70.688   5.9971   52.214   7.3917 18.47479 9.518512 
1 1 1    9    4    1 o  148.007   2.9916  257.857   10.422  244.637   12.423  289.255   19.146  144.156   3.6615  156.725   5.1904 -12.56963 6.351920 
1 1 1    9    4    2 o  412.087   4.0643  1999.26   39.421  1970.34   54.683  2030.56   56.881  409.016   5.6803  415.212   5.8203 -6.195587 8.132745 
1 1 1    9    4    3 f  400.945   4.6046  1892.83   43.453  1792.87   70.235  1954.82   55.309  390.036   7.6507  407.397   5.7681 -17.36087 9.581467 
1 1 1    9    4    4 o  427.913   4.1826  2155.82   42.126  2258.10   63.127  2073.71   56.563  437.838   6.1256  419.605   5.7272 18.23322 8.385967 
1 1 1    9    4    5 o  342.762   4.1207  1383.20   33.244  1544.78   65.331  1326.74   38.617  362.044   7.6667  335.666   4.8879 26.37808 9.092309 
1 1 1    9    4    6 o  189.193   2.6727  421.311   11.901  474.468   18.270  382.123   15.686  200.755   3.8665  180.165   3.6992 20.58965 5.351026 
1 1 1    9    4    7 o  195.615   3.7901  450.478   17.450   0.0000   0.0000  450.478   17.450  ?   ?   195.615   3.7901 0.000000 3.790106 
1 1 1    9    4    8 o  349.012   5.0588  1434.40   41.556  1482.14   61.066  1393.22   56.713  354.650   7.3156  343.866   7.0072 10.78415 10.13012 
1 1 1    9    4    9 o  492.422   5.3951  2855.65   62.529  2875.46   77.448  2818.57  105.971  494.033   6.6605  488.878   9.2096 5.155762 11.36574 
1 1 1    9    4   10 o  795.356   7.1546  7454.08  133.934  7483.46  190.782  7425.54  188.070  796.402   10.178  793.335   10.072 3.066772 14.31907 
1 1 1    9    4   11 o  502.785   5.5158  2977.25   65.273  3030.85   81.834  2883.49  108.222  507.186   6.8552  494.457   9.2991 12.72916 11.55281 
1 1 1    9    4   12 o  376.489   4.4122  1668.92   39.098  1749.25   72.222  1635.62   46.501  385.227   7.9653  372.673   5.3013 12.55469 9.568207 
1 1 1    9    4   13 o  268.963   3.6004  851.624   22.793  971.593   45.478  811.384   26.339  287.164   6.7287  262.514   4.2629 24.64972 7.965364 
1 1 1    9    4   14 o   71.456   4.4907   60.359   7.5143   0.0000   0.0000   60.359   7.5143  ?   ?    71.456   4.4907 0.000000 4.490690 
1 1 1    9    4   15 o  679.926   6.2117  5446.15   99.407  5152.99  183.118  5568.64  118.367  660.486   11.779  687.392   7.3161 -26.90625 13.86643 
1 1 1    9    4   16 o  752.812   6.8109  6677.97  120.681  6888.78  253.017  6615.89  137.305  763.005   14.089  749.157   7.7870 13.84766 16.09760 
1 1 1    9    4   17 o  345.936   3.6223  1408.87   29.494  1369.61   58.044  1422.54   34.244  340.892   7.2343  347.589   4.1857 -6.696411 8.357937 
1 1 1    9    4   18 o  280.095   3.6793  923.631   24.256  929.728   43.405  920.862   29.249  280.896   6.5652  279.649   4.4438 1.246674 7.927694 
1 1 1    9    4   19 o  388.133   4.5584  1773.99   41.643  1880.69   77.747  1731.06   49.313  399.346   8.2716  383.355   5.4653 15.99106 9.914013 
1 1 1    9    4   20 o  188.285   3.2872  417.347   14.568  425.171   26.239  413.861   17.515  189.972   5.8683  187.483   3.9692 2.488815 7.084571 
1 1 1    9    4   21 o  285.846   3.8021  962.022   25.580  900.460   42.133  997.958   32.191  276.425   6.4759  291.100   4.6984 -14.67465 8.000790 
1 1 1    9    4   22 o  432.521   4.2508  2202.91   43.274  2342.28   94.615  2166.04   48.662  445.517   9.0229  428.849   4.8210 16.66818 10.23015 
1 1 1    9    4   23 o  480.518   4.6309  2719.34   52.375  2498.30   94.352  2817.78   62.967  460.136   8.7120  489.066   5.4702 -28.93011 10.28698 
1 1 1    9    4   24 o  309.977   3.4341  1131.25   25.054  1000.01   45.387  1188.77   30.047  291.272   6.6205  317.734   4.0179 -26.46194 7.744298 
1 1 1    9    4   25 o  795.273   7.1786  7457.39  134.371  7379.55  265.521  7484.19  155.793  788.860   14.301  796.440   8.3109 -7.580261 16.54016 
1 1 1    9    4   26 o  574.085   6.2235  3884.31   84.093  3927.75  148.583  3863.84  102.002  576.391   10.952  572.367   7.5716 4.024414 13.31468 
1 1 1    9    4   27 o  204.075   3.4739  490.341   16.686  522.700   31.460  477.675   19.682  210.585   6.3472  201.401   4.1521 9.183716 7.584655 
1 1 1    9    4   28 o  211.710   3.5389  527.733   17.634  557.080   33.208  516.207   20.811  217.391   6.4901  209.364   4.2232 8.027084 7.743228 
1 1 1    9    4   29 o  283.938   4.7083  949.599   31.465   0.0000   0.0000  949.599   31.465  ?   ?   283.938   4.7083 0.000000 4.708303 
1 1 1    9    4   30 o  233.558   4.3014  642.428   23.646  604.734   31.324  692.365   36.053  226.530   5.8749  242.362   6.3202 -15.83195 8.628972 
1 1 1    9    4   31 o  316.919   4.0936  1182.80   30.535  1146.62   36.307  1270.22   56.440  311.985   4.9444  328.176   7.3069 -16.19101 8.822618 
1 1 1    9    4   32 o  153.697   3.6163  278.161   13.082  281.494   16.213  271.942   22.145  154.593   4.4559  151.887   6.1947 2.706314 7.630819 
1 1 1    9    4   33 o   61.679   5.2691   45.155   7.5759   45.549   10.503   44.727   10.938   61.698   7.3790   61.073   7.7865 0.6244774 10.72748 
1 1 1    9    4   34 o  137.777   4.5807  223.634   14.855   0.0000   0.0000  223.634   14.855  ?   ?   137.777   4.5807 0.000000 4.580731 
1 1 1    9    4   35 o   57.003   4.1778   38.481   5.5661   35.636   8.3960   40.712   7.4347   54.557   6.6779   58.515   5.4613 -3.958351 8.626684 
1 1 1    9    4   36 o  297.788   3.0393  1044.15   21.302  1040.71   27.809  1049.04   33.139  297.241   3.9750  298.372   4.7188 -1.130463 6.169900 
1 1 1    9    4   37 o  208.428   4.6757  511.901   22.938  575.335   36.616  470.929   29.428  220.785   7.0462  199.812   6.2573 20.97353 9.423532 
1 1 1    9    4   38 o  189.904   2.7194  424.592   12.155  425.323   20.121  424.172   15.252  189.997   4.4994  189.787   3.4145 0.2101593 5.648268 
1 1 1    9    4   39 o  327.513   3.1871  1263.07   24.568  1277.87   39.344  1253.61   31.453  329.278   5.0766  326.222   4.0965 3.055725 6.523242 
1 1 1    9    4   40 o  251.407   2.8074  744.181   16.612  732.683   25.798  752.325   21.713  249.370   4.3954  252.737   3.6501 -3.366577 5.713392 
1 1 1    9    4   41 o  137.379   2.6942  222.214   8.7116  215.621   13.481  226.940   11.415  135.277   4.2341  138.809   3.4939 -3.532074 5.489539 
1 1 1    9    4   42 f  261.236   2.8625  803.642   17.600  793.892   27.380  810.508   22.976  259.524   4.4824  262.290   3.7218 -2.766632 5.826068 
1 1 1    9    4   43 o  114.842   2.8932  155.335   7.8203  152.247   12.015  157.604   10.301  113.629   4.4923  115.644   3.7846 -2.014656 5.874022 
1 1 1    9    4   44 o  280.089   2.9453  924.199   19.416  894.180   29.509  947.118   25.784  275.301   4.5541  283.433   3.8651 -8.131561 5.973144 
1 1 1    9    4   45 o   88.817   4.2081   93.082   8.7968   73.529   13.996  105.851   11.310   78.328   7.6908   94.517   5.1029 -16.18871 9.229746 
1 1 1    9    4   46 o   57.719   4.6773   39.625   6.2995   43.284   9.4694   36.719   8.4374   60.003   6.8265   55.243   6.6210 4.760574 9.509979 
1 1 1    9    4   47 o  145.779   3.1163  250.679   10.692  268.314   14.712  230.936   15.567  150.683   4.1482  139.707   4.7341 10.97641 6.294375 
1 1 1    9    4   48 o   74.765   4.2895   66.359   7.5168   64.066   9.7448   69.726   11.812   73.214   5.6999   76.193   6.6531 -2.979156 8.760892 
1 1 1    9    4   49 o   56.177   5.3909   37.860   7.0404   23.613   8.9093   61.549   11.489   43.412   9.0143   71.390   6.9244 -27.97797 11.36683 
1 1 1    9    4   50 o   27.381   8.9944   8.8143   6.7025   4.5600   8.3796   16.370   11.167   24.760   9.7627   36.412   11.581 -11.65188 15.14717 
1 1 1    9    4   51 o   55.951   6.5344   38.066   8.4430   42.841   9.4311   18.793   18.948   59.298   6.8855   40.677   15.002 18.62103 16.50700 
1 1 1    9    4   52 o   79.055   4.2916   74.495   7.9555   80.955   10.268   64.791   12.584   82.142   5.3397   72.766   7.4528 9.375710 9.168271 
1 1 1    9    4   53 o   33.896   8.9860   14.690   7.2853   30.332   9.5801  -6.7601   11.219   49.039   8.6144   21.356   9.8027 27.68296 13.04989 
1 1 1    9    5    1 o  544.203   5.8835  3488.47   75.360  3520.59   93.457  3428.75  127.422  546.573   7.2647  539.055   10.043 7.517334 12.39505 
1 1 1    9    5    2 o   83.320   2.9352   81.718   5.7562   89.640   8.2418   74.173   8.0429   87.257   4.0130   79.252   4.3281 8.005157 5.902303 
1 1 1    9    5    3 o   34.441   7.8083   14.541   6.1837   0.0000   0.0000   14.541   6.1837  ?   ?    34.441   7.8083 0.000000 7.808292 
1 1 1    9    5    4 o  194.223   3.0969  444.045   14.157  414.462   23.235  461.511   17.853  187.597   5.2623  197.992   3.8311 -10.39569 6.509166 
1 1 1    9    5    5 o  359.352   4.2415  1520.42   35.874  1612.97   66.265  1482.05   42.668  369.931   7.6105  354.750   5.1101 15.18176 9.166958 
1 1 1    9    5    6 o  275.478   3.5982  893.389   23.330  886.038   28.471  908.414   40.703  274.319   4.4097  277.690   6.2276 -3.370880 7.630739 
1 1 1    9    5    8 o  121.337   3.0717  173.307   8.7725  207.331   16.472  159.836   10.365  132.682   5.2746  116.519   3.7793 16.16295 6.488836 
1 1 1    9    5    9 o  217.320   3.9561  556.033   20.235   0.0000   0.0000  556.033   20.235  ?   ?   217.320   3.9561 0.000000 3.956090 
1 1 1    9    5   10 o  436.276   6.0571  2242.21   62.197  2189.86   85.372  2301.43   90.799  430.951   8.4167  441.759   8.7327 -10.80792 12.12852 
1 1 1    9    5   11 o  196.213   3.1478  453.201   14.537   0.0000   0.0000  453.201   14.537  ?   ?   196.213   3.1478 0.000000 3.147835 
1 1 1    9    5   12 o  251.227   3.4613  743.014   20.467   0.0000   0.0000  743.014   20.467  ?   ?   251.227   3.4613 0.000000 3.461315 
1 1 1    9    5   13 o  117.457   2.7412  162.395   7.5783  109.903   15.310  179.428   8.7217   96.335   6.7960  123.461   3.0014 -27.12644 7.429253 
1 1 1    9    5   14 o  219.500   3.2794  567.182   16.943   0.0000   0.0000  567.182   16.943  ?   ?   219.500   3.2794 0.000000 3.279428 
1 1 1    9    5   15 o  333.902   3.5468  1312.56   27.874  1223.31   52.170  1348.22   32.976  322.181   6.8798  338.384   4.1404 -16.20303 8.029598 
1 1 1    9    5   16 o   82.834   3.1624   80.773   6.1654   77.043   13.838   81.696   6.8868   80.506   7.3853   83.303   3.5124 -2.796730 8.178047 
1 1 1    9    5   17 o  347.648   3.6299  1422.92   29.702  1529.00   65.253  1395.19   33.358  360.109   7.6988  344.224   4.1173 15.88483 8.730588 
1 1 1    9    5   18 o  292.793   3.2705  1009.23   22.538  1014.50   46.327  1007.60   25.797  293.389   6.7088  292.540   3.7466 0.8488770 7.684062 
1 1 1    9    5   19 o  123.273   2.7381  178.880   7.9445  202.128   18.373  173.533   8.8108  130.976   5.9598  121.412   3.0832 9.563675 6.710114 
1 1 1    9    5   20 f  174.113   2.7560  356.859   11.294  311.962   22.792  371.472   13.003  162.712   5.9514  177.636   3.1101 -14.92328 6.715068 
1 1 1    9    5   21 o  278.090   3.7635  910.564   24.633  977.458   46.138  883.892   29.133  287.954   6.8075  273.955   4.5182 13.99899 8.170398 
1 1 1    9    5   22 o  248.599   3.6072  727.664   21.107  726.583   37.258  728.174   25.613  248.285   6.3757  248.658   4.3764 -0.3728180 7.733152 
1 1 1    9    5   23 o  251.464   3.6443  744.552   21.569  741.826   37.957  745.852   26.213  250.866   6.4284  251.653   4.4255 -0.7867279 7.804458 
1 1 1    9    5   24 o   98.294   4.0248  113.778   9.3115  153.305   18.067   99.481   10.866  113.829   6.7742   91.756   5.0507 22.07362 8.449782 
1 1 1    9    5   25 o  325.376   4.1424  1246.79   31.724  1401.81   62.750  1193.56   36.769  344.710   7.7342  318.310   4.9078 26.40005 9.159916 
1 1 1    9    5   26 o  371.206   3.8645  1622.62   33.764  1609.04   47.305  1636.73   48.207  369.536   5.4389  372.698   5.4955 -3.161713 7.731889 
1 1 1    9    5   27 o  356.074   5.2979  1493.86   44.401  1493.85   62.336  1493.87   63.258  355.869   7.4422  355.859   7.5525 0.1025391E-01 10.60320 
1 1 1    9    5   28 o  350.064   5.2888  1443.85   43.576   0.0000   0.0000  1443.85   43.576  ?   ?   350.064   5.2888 0.000000 5.288774 
1 1 1    9    5   29 o  176.527   3.5381  366.919   14.700  357.995   17.824  385.900   25.995  174.344   4.3437  180.941   6.1039 -6.596771 7.491663 
1 1 1    9    5   30 o  272.514   3.8147  874.520   24.468  838.700   28.827  966.834   46.277  266.836   4.5899  286.332   6.8668 -19.49576 8.259509 
1 1 1    9    5   31 o  407.231   4.1494  1953.18   39.772  1955.97   56.433  1950.44   56.061  407.358   5.8859  406.785   5.8553 0.5733337 8.302297 
1 1 1    9    5   32 o   32.114   11.129   10.966   10.263   10.966   10.263   0.0000   0.0000   32.114   11.129  ?   ?  0.000000 11.12930 
1 1 1    9    5   33 o  486.491   5.4697  2789.75   62.630  2840.12   78.492  2701.49  103.906  490.648   6.7969  478.021   9.2352 12.62668 11.46677 
1 1 1    9    5   34 f   48.652   10.233   29.073   11.347   0.0000   0.0000   29.073   11.347  ?   ?    48.652   10.233 0.000000 10.23347 
1 1 1    9    5   35 o  202.274   3.7652  481.920   17.926  486.861   33.565  479.948   21.202  203.089   7.0220  201.824   4.4634 1.264816 8.320446 
1 1 1    9    5   36 o  331.066   3.2601  1290.73   25.403  1312.91   41.718  1277.66   32.025  333.714   5.3113  329.319   4.1317 4.394989 6.729114 
1 1 1    9    5   37 o  498.280   4.8370  2926.14   56.728  2875.50   78.487  2981.53   82.085  493.608   6.7557  502.587   6.9392 -8.979340 9.684594 
1 1 1    9    5   38 o  394.511   3.6213  1833.09   33.625  1866.77   55.075  1813.08   42.457  397.857   5.8814  392.255   4.5987 5.601685 7.465855 
1 1 1    9    5   39 o  117.107   2.6955  161.467   7.4296  159.860   10.943  162.842   10.119  116.491   3.9913  117.582   3.6565 -1.091179 5.412934 
1 1 1    9    5   40 o  173.425   2.4722  354.098   10.091  372.595   15.030  338.918   13.616  177.855   3.5905  169.635   3.4103 8.220490 4.951912 
1 1 1    9    5   41 o  171.280   2.6308  345.440   10.606  321.268   15.995  364.407   14.168  165.113   4.1158  175.886   3.4225 -10.77306 5.352864 
1 1 1    9    5   42 o  200.517   2.8062  473.535   13.244  485.060   17.298  457.211   20.587  202.891   3.6224  196.918   4.4418 5.973465 5.731597 
1 1 1    9    5   43 o  232.963   3.2430  639.494   17.782  620.639   24.969  658.898   25.330  229.354   4.6254  236.327   4.5538 -6.972748 6.490881 
1 1 1    9    5   44 o   86.808   3.9243   88.886   8.0179   85.802   9.1711   98.887   16.516   85.129   4.5942   90.931   7.7923 -5.801033 9.045760 
1 1 1    9    5   45 o  135.645   2.9043  216.876   9.2723  205.972   11.588  236.280   15.459  132.124   3.7264  141.410   4.6445 -9.285736 5.954666 
1 1 1    9    5   46 o   87.074   3.7778   89.527   7.7425   85.648   9.8597   95.767   12.505   84.922   4.9543   89.641   5.9608 -4.718613 7.750920 
1 1 1    9    5   47 o   25.294   8.7279   7.0280   6.3086   9.6633   7.8357   2.1724   10.636   29.040   9.7319   25.591   10.657 3.448698 14.43218 
1 1 1    9    5   48 o   27.648   8.1609   9.3655   5.6761   13.191   7.9801   5.4484   8.0750   32.661   9.6858   25.254   9.6880 7.406876 13.69930 
1 1 1    9    5   49 o  119.582   2.9663  168.908   8.3487  171.389   12.603  166.969   11.145  120.179   4.4556  118.716   3.9885 1.462410 5.980000 
1 1 1    9    5   50 o   62.571   5.0774   46.940   7.4131   37.240   9.4842   62.173   11.885   55.044   7.5170   71.477   7.1608 -16.43280 10.38181 
1 1 1    9    5   51 o   29.413   8.4493   10.845   6.1585   20.534   8.8327   1.6786   8.5913   40.035   9.5140   22.751   9.5347 17.28368 13.46945 
1 1 1    9    5   52 o   22.074   8.5246   4.1624   6.2818  -0.0370   8.9157   8.3022   8.8522   21.967   9.4741   27.968   10.263 -6.001143 13.96773 
1 1 1    9    6    0 o  240.677   4.1464  682.420   23.473  682.420   23.473  682.420   23.473  240.677   4.1464  240.677   4.1464 0.000000 0.000000 
1 1 1    9    6    1 o  458.941   6.2648  2481.59   67.672  2457.11   94.444  2507.42   97.013  456.417   8.7916  461.048   8.9400 -4.630920 12.53856 
1 1 1    9    6    2 o  364.320   4.3051  1562.85   36.916  1731.91   71.859  1502.24   43.028  383.266   7.9659  357.145   5.1187 26.12088 9.468721 
1 1 1    9    6    3 o   40.111   9.5885   19.749   8.9293   0.0000   0.0000   19.749   8.9293  ?   ?    40.111   9.5885 0.000000 9.588450 
1 1 1    9    6    4 o  363.072   5.2545  1552.59   44.902  1504.15   61.310  1608.63   65.947  357.228   7.2918  369.403   7.5848 -12.17502 10.52141 
1 1 1    9    6    5 o  345.180   4.1616  1402.92   33.811  1406.17   58.726  1401.30   41.352  345.402   7.2237  344.937   5.0934 0.4646606 8.838833 
1 1 1    9    6    6 o  249.405   3.4667  732.290   20.350  829.569   39.677  697.563   23.706  265.342   6.3531  243.401   4.1380 21.94096 7.581829 
1 1 1    9    6    7 o  135.585   2.6522  216.386   8.4637  257.448   18.877  206.055   9.4688  147.841   5.4249  132.304   3.0407 15.53677 6.218993 
1 1 1    9    6    8 o  717.000   6.5111  6057.80  109.881  6040.95  219.132  6063.46  127.002  714.620   13.028  717.180   7.5238 -2.559937 15.04464 
1 1 1    9    6    9 f  100.883   2.8621  119.800   6.7959  164.375   15.560  109.294   7.5545  118.127   5.5964   96.353   3.3312 21.77445 6.512813 
1 1 1    9    6   10 f  163.153   2.6728  313.332   10.264  303.740   21.003  316.341   11.764  160.577   5.5571  163.929   3.0491 -3.352356 6.338670 
1 1 1    9    6   11 o  329.495   3.5015  1278.15   27.155  1413.38   61.219  1245.03   30.299  346.243   7.5120  325.180   3.9587 21.06366 8.491263 
1 1 1    9    6   12 o  100.509   2.8937  118.917   6.8454  116.327   15.372  119.558   7.6454   99.130   6.6263  100.776   3.2233 -1.645782 7.368703 
1 1 1    9    6   13 o  506.306   4.8186  3019.10   57.423  2824.97  104.875  3102.22   68.623  489.273   9.1070  513.151   5.6817 -23.87808 10.73400 
1 1 1    9    6   14 o  385.981   3.9099  1754.18   35.520  2024.78   84.517  1696.14   39.145  414.262   8.6681  379.516   4.3823 34.74597 9.712895 
1 1 1    9    6   15 o  510.392   4.8442  3068.18   58.193  3050.09  116.102  3074.24   67.250  508.258   9.7053  510.827   5.5934 -2.569092 11.20172 
1 1 1    9    6   16 o  328.189   4.0882  1268.31   31.580  1202.67   51.957  1306.76   39.768  319.405   6.9112  333.073   5.0729 -13.66791 8.573113 
1 1 1    9    6   17 o  678.337   7.1748  5425.43  114.552  5601.27  207.979  5348.85  137.247  687.800   12.847  673.240   8.6613 14.56018 15.49421 
1 1 1    9    6   18 o  328.325   4.1133  1269.42   31.786  1257.26   55.016  1275.50   38.944  326.536   7.1583  329.059   5.0283 -2.523010 8.747892 
1 1 1    9    6   19 o  327.449   4.1158  1262.68   31.721  1372.99   60.652  1221.15   37.217  341.183   7.5529  321.973   4.9110 19.21030 9.009103 
1 1 1    9    6   20 o  118.965   3.6027  166.640   10.088  175.800   18.751  162.909   11.967  121.940   6.5572  117.612   4.3231 4.329018 7.854098 
1 1 1    9    6   21 o  139.497   2.9563  229.089   9.7066  227.680   13.609  230.548   13.849  139.042   4.1584  139.914   4.2054 -0.8716125 5.914151 
1 1 1    9    6   22 o  519.332   4.9527  3177.36   60.539  3141.27   84.293  3215.80   87.000  516.111   6.9391  522.176   7.0787 -6.064941 9.912583 
1 1 1    9    6   23 o  243.887   3.1253  700.298   17.940  754.255   26.882  656.966   24.090  253.050   4.5134  236.175   4.3337 16.87502 6.257153 
1 1 1    9    6   24 o  268.941   3.2473  851.599   20.555  914.656   30.964  801.912   27.486  278.647   4.7212  260.922   4.4756 17.72491 6.505420 
1 1 1    9    6   25 o  148.554   3.0580  259.818   10.692  248.974   14.858  271.466   15.399  145.389   4.3418  151.816   4.3095 -6.426132 6.117426 
1 1 1    9    6   26 o  654.153   6.9650  5047.05  107.238  5016.84  183.942  5062.61  131.990  650.771   12.009  654.789   8.5643 -4.017395 14.75002 
1 1 1    9    6   27 o  359.175   5.3566  1520.19   45.284  1486.73   61.847  1558.85   66.485  354.989   7.4022  363.451   7.7720 -8.462402 10.73294 
1 1 1    9    6   29 o  158.319   3.6265  295.160   13.514  300.015   16.520  285.342   23.493  159.592   4.3981  155.560   6.4163 4.032730 7.778968 
1 1 1    9    6   30 o  309.624   5.0478  1129.65   36.786  1132.76   52.772  1126.70   51.306  309.841   7.2364  309.031   7.0537 0.8104248 10.10546 
1 1 1    9    6   31 o  386.789   4.6558  1762.68   42.385  1835.20   77.662  1731.91   50.583  394.153   8.3714  383.298   5.6068 10.85434 10.07552 
1 1 1    9    6   32 o  125.435   3.9887  185.337   11.776  201.439   14.772  157.261   19.505  130.743   4.8003  115.196   7.2306 15.54702 8.678954 
1 1 1    9    6   33 o  226.201   3.2136  602.548   17.109  607.559   24.333  597.648   24.062  227.065   4.5531  225.206   4.5394 1.858612 6.429402 
1 1 1    9    6   34 o  193.561   3.5803  441.288   16.311  430.364   26.332  448.090   20.778  191.013   5.8570  194.997   4.5271 -3.983917 7.402615 
1 1 1    9    6   35 o  361.492   3.8652  1539.42   32.886  1570.25   47.624  1511.31   45.467  364.898   5.5451  358.004   5.3959 6.894012 7.737213 
1 1 1    9    6   36 o  156.531   3.9207  288.647   14.445  296.846   27.465  285.512   16.983  158.529   7.3607  155.646   4.6360 2.883774 8.698940 
1 1 1    9    6   37 o  180.073   3.2131  381.867   13.618  367.588   19.243  396.194   19.276  176.609   4.6292  183.361   4.4664 -6.752350 6.432595 
1 1 1    9    6   38 o  234.057   2.8144  645.052   15.504  642.958   25.256  646.319   19.641  233.570   4.5941  234.248   3.5624 -0.6775208 5.813461 
1 1 1    9    6   39 o  146.639   2.7953  253.202   9.6477  233.371   16.193  264.115   12.012  140.695   4.8901  149.744   3.4082 -9.049194 5.960606 
1 1 1    9    6   40 o  278.821   2.9794  915.573   19.552  941.714   32.575  900.852   24.445  282.593   4.8975  276.509   3.7561 6.083893 6.172053 
1 1 1    9    6   41 o  238.810   2.8295  671.699   15.904  667.034   26.031  674.477   20.089  237.815   4.6505  239.246   3.5676 -1.430969 5.861325 
1 1 1    9    6   42 o   39.282   6.4250   18.721   5.7349   28.479   10.132   14.121   6.9566   48.144   9.2776   33.845   8.6886 14.29961 12.71085 
1 1 1    9    6   43 o   72.894   3.7733   62.836   6.4516   62.484   10.953   63.023   7.9836   72.344   6.5020   72.908   4.6771 -0.5644760 8.009443 
1 1 1    9    6   44 o  183.703   2.4406  397.603   10.553  400.082   15.158  395.270   14.700  184.164   3.4970  183.064   3.4116 1.100510 4.885487 
1 1 1    9    6   45 o  146.002   2.4917  251.237   8.5624  261.574   12.497  242.091   11.755  148.858   3.5669  143.217   3.4873 5.641388 4.988326 
1 1 1    9    6   46 o   50.038   4.7152   29.920   5.4877   37.147   7.9794   23.435   7.5591   55.527   6.2119   43.637   7.6382 11.89016 9.845285 
1 1 1    9    6   47 o   81.379   3.3513   78.259   6.4192   77.473   9.3800   78.951   8.8035   80.622   4.9673   81.462   4.6104 -0.8393936 6.777190 
1 1 1    9    6   48 o   71.991   4.1936   61.664   7.0750   53.901   9.2003   72.899   11.068   66.922   5.9014   77.851   6.0886 -10.92894 8.479270 
1 1 1    9    6   49 o   58.039   5.0603   40.443   6.8433   52.211   8.8765   23.201   10.745   65.815   5.7892   42.392   10.753 23.42258 12.21193 
1 1 1    9    6   50 o   35.153   7.3457   15.511   5.8819   16.694   8.1930   14.253   8.4495   36.089   9.5113   33.535   9.9714 2.553970 13.78024 
1 1 1    9    6   51 o   33.648   7.8278   14.371   6.0825   13.922   8.5043   14.841   8.7031   33.088   10.041   34.047   10.119 -0.9593925 14.25578 
1 1 1    9    7    0 o  272.144   6.2655  873.395   40.085  873.395   40.085  873.395   40.085  272.144   6.2655  272.144   6.2655 0.000000 0.000000 
1 1 1    9    7    1 o  145.091   5.3822  247.984   18.380  247.984   18.380   0.0000   0.0000  145.091   5.3822  ?   ?  0.000000 5.382189 
1 1 1    9    7    2 o  572.088   7.5449  3859.08  101.593  3796.44  140.357  3928.01  147.239  566.907   10.519  576.579   10.850 -9.671204 15.11175 
1 1 1    9    7    3 o  348.845   4.2254  1433.01   34.693  1324.42   54.460  1507.17   45.007  335.197   6.9029  357.693   5.3460 -22.49570 8.730958 
1 1 1    9    7    4 o  723.260   6.5631  6165.21  111.724  6306.38  230.970  6122.10  127.652  729.770   13.447  720.559   7.5269 9.211304 15.41016 
1 1 1    9    7    5 o  204.280   2.7945  491.229   13.436  548.978   29.344  475.910   15.114  215.858   5.7757  201.061   3.1937 14.79733 6.599854 
1 1 1    9    7    6 o  383.537   3.8886  1732.05   35.103  1599.07   63.778  1789.84   42.044  368.268   7.3580  389.843   4.5821 -21.57452 8.668102 
1 1 1    9    7    7 o  427.338   4.8494  2150.90   48.776   0.0000   0.0000  2150.90   48.776  ?   ?   427.338   4.8494 0.000000 4.849391 
1 1 1    9    7    8 o  284.274   3.2186  951.373   21.535  1064.58   48.569  923.670   24.026  300.513   6.8668  280.090   3.6446 20.42383 7.774004 
1 1 1    9    7    9 o  203.091   2.8057  485.535   13.411  507.068   28.470  479.394   15.204  207.446   5.8308  201.793   3.2012 5.653076 6.651747 
1 1 1    9    7   10 o  179.180   2.7358  377.936   11.538  440.857   26.229  362.840   12.847  193.430   5.7612  175.558   3.1092 17.87151 6.546604 
1 1 1    9    7   11 o  662.432   6.0696  5171.35   94.634  4905.87  175.118  5280.85  112.471  644.031   11.553  669.231   7.1403 -25.19916 13.58110 
1 1 1    9    7   12 o  253.063   3.4994  754.014   20.843   0.0000   0.0000  754.014   20.843  ?   ?   253.063   3.4994 0.000000 3.499394 
1 1 1    9    7   13 o  510.248   5.6100  3067.73   67.374  3081.51  117.561  3060.99   82.214  510.747   9.7794  509.531   6.8554 1.215729 11.94285 
1 1 1    9    7   14 o  179.884   3.2652  380.966   13.824  404.950   25.230  370.677   16.526  185.374   5.7826  177.420   3.9575 7.954330 7.007189 
1 1 1    9    7   15 o  114.955   3.4552  155.592   9.3485  132.059   15.945  167.918   11.540  105.645   6.4434  119.410   4.1060 -13.76452 7.640440 
1 1 1    9    7   16 f  418.785   4.8266  2065.99   47.575  2126.60   85.654  2038.96   57.211  424.430   8.5742  415.940   5.8439 8.490356 10.37636 
1 1 1    9    7   17 o  212.378   2.9619  531.008   14.806  543.874   21.314  519.011   20.581  214.893   4.2141  209.926   4.1655 4.967300 5.925359 
1 1 1    9    7   18 o  319.335   3.5073  1200.74   26.362  1190.57   37.033  1211.20   37.533  317.892   4.9496  320.633   4.9735 -2.741394 7.016689 
1 1 1    9    7   19 o  248.912   3.1321  729.468   18.350  683.486   24.589  787.266   27.567  240.889   4.3368  258.521   4.5306 -17.63196 6.271682 
1 1 1    9    7   20 o  244.289   3.1186  702.626   17.931  712.400   25.700  693.354   25.032  245.924   4.4400  242.617   4.3835 3.306946 6.239254 
1 1 1    9    7   21 o  114.511   3.6955  154.418   9.9603  160.060   12.266  143.497   17.066  116.566   4.4708  110.109   6.6158 6.456505 7.984820 
1 1 1    9    7   22 o  418.291   4.1992  2060.88   41.342  2164.38   62.002  1978.02   55.474  428.453   6.1483  409.640   5.7537 18.81323 8.420602 
1 1 1    9    7   23 o  138.387   3.0892  225.482   10.062  218.881   14.179  232.180   14.281  136.312   4.4194  140.395   4.3219 -4.082825 6.181402 
1 1 1    9    7   24 o  404.688   4.7334  1929.52   45.086  1968.40   79.493  1911.08   54.743  408.272   8.2724  402.639   5.7765 5.633087 10.08964 
1 1 1    9    7   25 o  164.559   5.7981  319.224   22.457  319.224   22.457   0.0000   0.0000  164.559   5.7981  ?   ?  0.000000 5.798099 
1 1 1    9    7   26 o  141.907   4.4989  237.230   15.027  237.230   15.027   0.0000   0.0000  141.907   4.4989  ?   ?  0.000000 4.498934 
1 1 1    9    7   27 o  410.260   4.8313  1983.17   46.652  2021.66   83.066  1965.44   56.384  413.692   8.5310  408.304   5.8672 5.387634 10.35385 
1 1 1    9    7   28 o  214.037   3.6659  539.523   18.468  544.847   33.325  537.163   22.186  214.918   6.5880  213.534   4.4143 1.383743 7.930187 
1 1 1    9    7   29 o  298.883   3.4715  1052.00   24.421  1050.34   34.537  1053.66   34.536  298.545   4.9151  299.017   4.9072 -0.4716187 6.945411 
1 1 1    9    7   30 o  418.291   4.2400  2061.34   41.743  2070.49   59.193  2052.30   58.876  418.987   6.0024  417.144   5.9967 1.843445 8.484611 
1 1 1    9    7   31 o   81.856   4.5365   79.202   8.7059   82.150   11.780   75.654   12.924   83.230   6.0546   79.750   6.9548 3.480179 9.221060 
1 1 1    9    7   32 o  132.598   5.1038  207.298   15.929   0.0000   0.0000  207.298   15.929  ?   ?   132.598   5.1038 0.000000 5.103834 
1 1 1    9    7   33 o  117.134   3.6027  161.623   9.9326  157.839   13.595  165.956   14.547  115.704   4.9922  118.632   5.2098 -2.928192 7.215500 
1 1 1    9    7   34 o  116.185   4.0731  159.059   11.138  177.809   18.031  147.488   14.164  122.578   6.2707  111.827   5.3814 10.75092 8.263193 
1 1 1    9    7   35 o  298.585   3.5110  1050.15   24.674  1045.14   34.889  1055.16   34.900  297.734   4.9786  299.160   4.9565 -1.425995 7.025227 
1 1 1    9    7   36 o  122.682   3.6067  177.294   10.415  169.776   14.877  184.519   14.584  119.988   5.2679  125.104   4.9529 -5.116158 7.230615 
1 1 1    9    7   37 o  192.328   3.1821  435.651   14.404  464.445   21.389  411.752   19.486  198.501   4.5780  186.911   4.4293 11.58977 6.370043 
1 1 1    9    7   38 o  210.984   3.7616  524.473   18.680  492.210   33.142  539.494   22.614  204.111   6.8986  213.931   4.4911 -9.820221 8.231701 
1 1 1    9    7   39 o  112.997   4.3778  150.532   11.643  177.904   23.496  141.622   13.405  122.297   8.2102  109.562   5.1982 12.73473 9.717444 
1 1 1    9    7   40 o  167.992   2.6898  332.386   10.635  316.974   17.493  341.423   13.395  163.929   4.5338  170.223   3.3434 -6.293793 5.633242 
1 1 1    9    7   41 o   61.360   3.6413   44.544   5.2353   42.007   7.6386   46.792   7.1893   59.367   5.5303   62.764   4.9057 -3.396351 7.392537 
1 1 1    9    7   42 o  195.500   2.4276  450.234   11.170  437.485   15.559  463.796   16.047  192.617   3.4320  198.323   3.4377 -5.706741 4.857635 
1 1 1    9    7   43 o  135.372   2.7464  216.003   8.7505  234.332   14.896  206.345   10.813  140.813   4.4946  132.249   3.4737 8.564041 5.680542 
1 1 1    9    7   44 o   57.431   4.4374   39.245   5.9517   32.113   10.148   42.984   7.3481   51.050   8.7614   59.995   5.2568 -8.944405 10.21746 
1 1 1    9    7   45 o   90.972   3.5173   97.785   7.5312  105.420   14.559   94.996   8.8001   93.753   6.6407   89.592   4.1732 4.160393 7.843109 
1 1 1    9    7   46 o   39.381   6.8931   19.107   6.1565   21.412   11.218   18.114   7.3647   40.967   11.278   37.989   8.4544 2.977688 14.09476 
1 1 1    9    7   47 o  128.555   3.3779  195.531   10.221  204.851   15.161  187.767   13.838  131.194   4.9098  125.669   4.6785 5.525070 6.781883 
1 1 1    9    7   48 o   13.741   6.5722  -7.9968   6.0120 -10.4345   7.3621  -3.1172   10.416   14.926   7.1739   22.132   9.8664 -7.206768 12.19878 
1 1 1    9    7   49 o   63.667   4.1886   48.419   6.2416   44.124   8.4872   53.478   9.2111   60.270   6.0653   66.441   5.9533 -6.171082 8.498840 
1 1 1    9    7   50 o   56.930   5.1874   39.157   6.8746   22.818   11.455   48.354   8.5942   41.481   11.387   63.101   5.8532 -21.61966 12.80323 
1 1 1    9    7   51 o   41.136   7.2113   21.254   6.7275   19.979   11.085   21.998   8.4649   38.748   11.395   41.249   8.9742 -2.501068 14.50471 
1 1 1    9    8    0 o  597.573   7.8380  4208.27  110.199  4208.27  110.199  4208.27  110.199  597.573   7.8380  597.573   7.8380 0.000000 0.000000 
1 1 1    9    8    1 o  467.290   5.2233  2572.64   57.448  2656.76   73.409  2439.71   92.278  474.713   6.5701  454.616   8.6240 20.09692 10.84153 
1 1 1    9    8    2 o   94.454   3.4960  105.044   7.7722   92.210   13.441  111.492   9.5263   88.200   6.5208   97.299   4.1598 -9.098808 7.734674 
1 1 1    9    8    3 o  520.600   5.6914  3193.81   69.738  2985.78  109.748  3334.70   90.316  502.800   9.2737  531.741   7.2164 -28.94138 11.75064 
1 1 1    9    8    4 o  161.430   3.1016  306.804   11.784  345.599   22.003  291.199   13.955  171.260   5.4585  157.256   3.7702 14.00439 6.633978 
1 1 1    9    8    5 o  219.169   2.8651  565.491   14.780  621.839   32.235  550.492   16.631  229.697   5.9625  216.232   3.2677 13.46500 6.799212 
1 1 1    9    8    6 o  322.983   4.9102  1228.92   37.328   0.0000   0.0000  1228.92   37.328  ?   ?   322.983   4.9102 0.000000 4.910248 
1 1 1    9    8    7 o  385.679   4.5220  1752.07   41.049  1917.62   79.071  1690.99   48.028  403.063   8.3348  378.827   5.3865 24.23672 9.923926 
1 1 1    9    8    8 o  292.204   3.8052  1005.46   26.170  922.686   41.615  1059.60   33.659  279.763   6.3199  299.915   4.7682 -20.15219 7.916877 
1 1 1    9    8    9 o  385.036   4.5147  1746.28   40.914  1719.76   69.751  1760.19   50.518  381.764   7.7626  386.477   5.5537 -4.713440 9.544691 
1 1 1    9    8   10 o  173.058   3.9331  352.697   16.020  364.841   23.573  342.275   21.838  175.945   5.6924  170.427   5.4442 5.517426 7.876726 
1 1 1    9    8   11 o  476.212   5.3086  2672.27   59.502  2832.13  111.218  2608.16   70.428  489.519   9.6530  470.333   6.3620 19.18597 11.56094 
1 1 1    9    8   12 o  221.467   4.1481  577.676   21.623   0.0000   0.0000  577.676   21.623  ?   ?   221.467   4.1481 0.000000 4.148125 
1 1 1    9    8   13 o  432.609   4.2801  2204.39   43.581  2241.90   63.020  2170.02   60.334  436.071   6.1401  429.045   5.9747 7.026611 8.567213 
1 1 1    9    8   14 o   57.584   4.6274   39.316   6.2187   30.369   8.6621   48.832   8.9334   50.172   7.5708   64.081   5.9926 -13.90876 9.655478 
1 1 1    9    8   15 o  120.539   3.0400  171.069   8.6247  151.388   11.711  194.399   12.750  113.365   4.3889  128.468   4.2166 -15.10358 6.086240 
1 1 1    9    8   16 o  389.029   4.6022  1783.00   42.139  1857.44   76.823  1750.97   50.398  396.592   8.2301  385.422   5.5556 11.17010 9.929679 
1 1 1    9    8   17 o  222.282   3.0298  581.750   15.851  587.535   22.583  576.131   22.255  223.330   4.2962  221.153   4.2754 2.176987 6.061111 
1 1 1    9    8   18 o   58.852   4.8116   41.083   6.6067   55.274   9.5046   27.817   9.1900   68.207   5.9809   47.822   8.4751 20.38593 10.37292 
1 1 1    9    8   19 o  264.118   3.2081  821.406   19.943  835.323   28.656  808.332   27.773  266.269   4.5724  261.936   4.5049 4.332794 6.418806 
1 1 1    9    8   20 o  254.801   3.1679  764.468   18.998  774.031   27.155  755.299   26.590  256.317   4.5011  253.199   4.4618 3.118118 6.337811 
1 1 1    9    8   21 o   98.686   4.7080  114.754   10.935  124.904   15.496  104.683   15.435  102.702   6.4430   93.923   7.0330 8.778572 9.538128 
1 1 1    9    8   22 o  336.650   5.1295  1335.73   40.645  1336.49   57.336  1334.97   57.626  336.497   7.2393  336.301   7.2802 0.1959839 10.26690 
1 1 1    9    8   23 o  306.060   7.1107  1105.54   51.223  1105.54   51.223   0.0000   0.0000  306.060   7.1107  ?   ?  0.000000 7.110718 
1 1 1    9    8   24 o  178.017   4.5007  373.371   18.858  377.378   27.182  369.652   26.184  178.862   6.4568  177.032   6.2839 1.829361 9.009893 
1 1 1    9    8   25 o   44.670   7.5842   24.211   7.6887   30.663   11.253   18.561   10.530   50.038   9.9052   39.055   10.991 10.98325 14.79597 
1 1 1    9    8   26 o  157.154   3.1709  290.824   11.729  300.116   16.828  282.046   16.356  159.598   4.4799  154.718   4.4916 4.879547 6.343810 
1 1 1    9    8   27 o  336.841   3.6942  1336.40   29.288  1305.51   40.388  1370.65   42.535  332.792   5.1562  340.977   5.2999 -8.185333 7.394293 
1 1 1    9    8   28 o  350.444   3.7897  1446.67   31.258  1444.91   44.174  1448.43   44.237  350.065   5.3614  350.490   5.3625 -0.4257202 7.582915 
1 1 1    9    8   29 o  162.744   3.2525  311.928   12.459  304.464   17.393  319.793   17.854  160.724   4.5977  164.720   4.6052 -3.995819 6.507465 
1 1 1    9    8   30 o  156.092   3.9281  287.076   14.431  279.888   25.575  290.434   17.480  153.921   7.0596  156.960   4.7316 -3.039169 8.498569 
1 1 1    9    8   31 o  114.293   3.7933  153.911   10.204  169.504   14.542  138.783   14.323  119.884   5.1535  108.309   5.6380 11.57517 7.638455 
1 1 1    9    8   32 o  214.431   4.6291  542.093   23.363  622.388   36.853  488.136   30.210  229.521   6.8218  203.322   6.3128 26.19917 9.294501 
1 1 1    9    8   33 o  161.935   3.7998  308.979   14.483  291.686   16.920  356.360   28.008  157.296   4.5703  173.670   6.8519 -16.37471 8.236290 
1 1 1    9    8   34 o  129.630   3.9632  198.015   12.092  191.152   18.702  202.945   15.851  127.241   6.2447  131.176   5.1340 -3.935043 8.084236 
1 1 1    9    8   35 o  357.858   3.8546  1508.95   32.467  1470.81   44.561  1552.11   47.401  353.103   5.3617  362.699   5.5526 -9.595764 7.718769 
1 1 1    9    8   36 o  396.614   5.9075  1856.81   55.147  1826.33   76.883  1889.11   79.144  392.763   8.3168  399.427   8.4185 -6.664307 11.83382 
1 1 1    9    8   37 o  200.054   3.1689  471.437   14.921  472.401   21.200  470.491   21.005  200.162   4.5000  199.760   4.4675 0.4023285 6.341004 
1 1 1    9    8   38 f   82.534   4.4423   80.568   8.5978   81.705   12.086   79.403   12.234   82.917   6.2384   81.711   6.4128 1.206223 8.946575 
1 1 1    9    8   39 o  101.680   3.7376  121.890   8.9448  109.651   12.310  135.583   13.020   96.188   5.4598  107.151   5.1626 -10.96284 7.514071 
1 1 1    9    8   40 o   94.832   3.8112  106.076   8.5068   85.955   11.641  129.132   12.461   85.036   5.8521  104.540   5.0645 -19.50453 7.739244 
1 1 1    9    8   41 o  146.008   3.1676  251.369   10.886  249.736   15.468  252.971   15.322  145.387   4.5203  146.334   4.4487 -0.9474945 6.342189 
1 1 1    9    8   42 o   51.756   4.1179   31.850   4.9748   43.613   7.1433   20.772   6.9324   60.483   5.0645   41.132   7.4343 19.35066 8.995401 
1 1 1    9    8   43 o   63.285   3.5266   47.451   5.2321   49.556   7.5198   45.476   7.2843   64.464   4.9951   61.727   5.0582 2.737167 7.108914 
1 1 1    9    8   44 o   91.108   2.9626   98.000   6.3529   93.609   9.3387  101.782   8.6674   88.749   4.4853   92.731   3.9712 -3.982262 5.990637 
1 1 1    9    8   45 o   76.843   3.7260   69.920   6.7390   73.148   8.3978   64.083   11.294   78.345   4.5740   72.789   6.6663 5.555954 8.084637 
1 1 1    9    8   46 o   70.010   4.1347   58.398   6.7830   58.957   8.5158   57.429   11.219   70.098   5.1985   68.635   7.0445 1.463608 8.754978 
1 1 1    9    8   47 o   23.713   8.2338   6.3065   5.6188   1.2018   9.3221   9.2191   7.0416   23.194   9.8369   27.786   9.2236 -4.592163 13.48474 
1 1 1    9    8   48 o   12.495   5.9839  -6.7976   5.0207 -10.7622   7.4626  -3.5191   6.7862   14.898   7.1763   17.087   7.7590 -2.188615 10.56887 
1 1 1    9    8   49 o   62.679   4.5708   47.218   6.6965   64.416   11.351   38.035   8.2938   72.444   6.7339   55.624   6.4549 16.82021 9.327954 
1 1 1    9    8   50 o  114.326   3.2881  155.264   8.8480  165.523   15.011  149.802   10.953  117.096   5.4465  111.987   4.1555 5.110069 6.850714 
1 1 1    9    9    0 o  256.490   6.1147  775.772   36.867  775.772   36.867  775.772   36.867  256.490   6.1147  256.490   6.1147 0.000000 0.000000 
1 1 1    9    9    1 o  223.367   5.7891  588.673   30.389  588.673   30.389  588.673   30.389  223.367   5.7891  223.367   5.7891 0.000000 0.000000 
1 1 1    9    9    2 o  268.656   4.4190  850.370   27.926  850.370   27.926  850.370   27.926  268.656   4.4190  268.656   4.4190 0.000000 0.000000 
1 1 1    9    9    3 o   57.176   5.6467   39.607   7.4289   39.607   7.4289   39.607   7.4289   57.176   5.6467   57.176   5.6467 0.000000 0.000000 
1 1 1    9    9    4 o  183.303   3.8957  396.056   16.790  396.056   16.790  396.056   16.790  183.303   3.8957  183.303   3.8957 0.000000 0.000000 
1 1 1    9    9    5 o  451.104   6.2061  2397.81   65.866  2397.81   65.866  2397.81   65.866  451.104   6.2061  451.104   6.2061 0.000000 0.000000 
1 1 1    9    9    6 o   58.250   9.3669   42.958   11.846   42.958   11.846   42.958   11.846   58.250   9.3669   58.250   9.3669 0.000000 0.000000 
1 1 1    9    9    7 o  110.319   6.0352  144.602   15.563  144.602   15.563  144.602   15.563  110.319   6.0352  110.319   6.0352 0.000000 0.000000 
1 1 1    9    9    8 o  305.507   6.7956  1100.98   48.810  1100.98   48.810  1100.98   48.810  305.507   6.7956  305.507   6.7956 0.000000 0.000000 
1 1 1    9    9    9 o  107.164   6.3973  136.695   16.004  136.695   16.004  136.695   16.004  107.164   6.3973  107.164   6.3973 0.000000 0.000000 
1 1 1    9    9   10 o   96.685   4.4933  110.767   10.175  110.767   10.175  110.767   10.175   96.685   4.4933   96.685   4.4933 0.000000 0.000000 
1 1 1    9    9   11 o  214.200   4.1617  540.758   20.964  540.758   20.964  540.758   20.964  214.200   4.1617  214.200   4.1617 0.000000 0.000000 
1 1 1    9    9   12 o  228.546   4.2776  615.588   22.992  615.588   22.992  615.588   22.992  228.546   4.2776  228.546   4.2776 0.000000 0.000000 
1 1 1    9    9   13 o  185.221   4.1076  404.485   17.887  404.485   17.887  404.485   17.887  185.221   4.1076  185.221   4.1076 0.000000 0.000000 
1 1 1    9    9   14 o  133.274   4.2362  209.750   13.258  209.750   13.258  209.750   13.258  133.274   4.2362  133.274   4.2362 0.000000 0.000000 
1 1 1    9    9   15 o  175.052   4.1144  361.368   16.931  361.368   16.931  361.368   16.931  175.052   4.1144  175.052   4.1144 0.000000 0.000000 
1 1 1    9    9   16 o   40.373   10.522   22.723   8.6398   22.723   8.6398   22.723   8.6398   40.373   10.522   40.373   10.522 0.000000 0.000000 
1 1 1    9    9   17 o  296.963   4.8004  1039.27   33.533  1039.27   33.533  1039.27   33.533  296.963   4.8004  296.963   4.8004 0.000000 0.000000 
1 1 1    9    9   18 o   34.842   14.611   20.247   12.032   20.247   12.032   20.247   12.032   34.842   14.611   34.842   14.611 0.000000 0.000000 
1 1 1    9    9   19 o  102.790   6.7104  126.083   16.076  126.083   16.076  126.083   16.076  102.790   6.7104  102.790   6.7104 0.000000 0.000000 
1 1 1    9    9   20 o   56.954   13.646   44.300   15.867   44.300   15.867   44.300   15.867   56.954   13.646   56.954   13.646 0.000000 0.000000 
1 1 1    9    9   21 o  222.885   6.3119  586.745   33.052  586.745   33.052  586.745   33.052  222.885   6.3119  222.885   6.3119 0.000000 0.000000 
1 1 1    9    9   22 o  178.575   4.2999  376.155   18.049  376.155   18.049  376.155   18.049  178.575   4.2999  178.575   4.2999 0.000000 0.000000 
1 1 1    9    9   23 o  155.685   4.4194  286.116   16.164  286.116   16.164  286.116   16.164  155.685   4.4194  155.685   4.4194 0.000000 0.000000 
1 1 1    9    9   24 f  113.697   5.0095  153.152   13.346  153.152   13.346  153.152   13.346  113.697   5.0095  113.697   5.0095 0.000000 0.000000 
1 1 1    9    9   25 o  326.400   7.3592  1258.35   56.471  1258.35   56.471  1258.35   56.471  326.400   7.3592  326.400   7.3592 0.000000 0.000000 
1 1 1    9    9   26 o  283.748   4.8054  949.270   32.072  949.270   32.072  949.270   32.072  283.748   4.8054  283.748   4.8054 -0.000000 0.000000 
1 1 1    9    9   27 o   19.211   11.903   3.0511   10.707   3.0511   10.707   3.0511   10.707   19.211   11.903   19.211   11.903 0.000000 0.000000 
1 1 1    9    9   28 o  332.535   5.2188  1304.25   40.824  1304.25   40.824  1304.25   40.824  332.535   5.2188  332.535   5.2188 0.000000 0.000000 
1 1 1    9    9   29 o   31.429   14.077   16.961   11.098   16.961   11.098   16.961   11.098   31.429   14.077   31.429   14.077 0.000000 0.000000 
1 1 1    9    9   30 o  179.689   6.6615  382.652   28.085  382.652   28.085  382.652   28.085  179.689   6.6615  179.689   6.6615 0.000000 0.000000 
1 1 1    9    9   31 f   22.732   13.050   7.8218   11.119   7.8218   11.119   7.8218   11.119   22.732   13.050   22.732   13.050 0.000000 0.000000 
1 1 1    9    9   32 o   79.642   6.9248   76.579   12.755   76.579   12.755   76.579   12.755   79.642   6.9248   79.642   6.9248 0.000000 0.000000 
1 1 1    9    9   33 o  206.096   4.5673  501.402   22.131  501.402   22.131  501.402   22.131  206.096   4.5673  206.096   4.5673 0.000000 0.000000 
1 1 1    9    9   34 o   34.109   16.231   20.471   14.875   20.471   14.875   20.471   14.875   34.109   16.231   34.109   16.231 0.000000 0.000000 
1 1 1    9    9   35 o  180.391   4.6451  384.481   19.693  384.481   19.693  384.481   19.693  180.391   4.6451  180.391   4.6451 0.000000 0.000000 
1 1 1    9    9   36 o   19.852   12.337   3.2562   11.590   3.2562   11.590   3.2562   11.590   19.852   12.337   19.852   12.337 0.000000 0.000000 
1 1 1    9    9   37 o  149.628   4.7631  265.078   16.736  265.078   16.736  265.078   16.736  149.628   4.7631  149.628   4.7631 0.000000 0.000000 
1 1 1    9    9   38 o  105.355   5.4382  132.323   13.403  132.323   13.403  132.323   13.403  105.355   5.4382  105.355   5.4382 0.000000 0.000000 
1 1 1    9    9   39 o   43.980   11.781   27.655   10.538   27.655   10.538   27.655   10.538   43.980   11.781   43.980   11.781 -0.000000 0.000000 
1 1 1    9    9   40 o   48.860   10.312   32.239   10.435   32.239   10.435   32.239   10.435   48.860   10.312   48.860   10.312 0.000000 0.000000 
1 1 1    9    9   41 o   99.073   5.3943  117.801   12.493  117.801   12.493  117.801   12.493   99.073   5.3943   99.073   5.3943 0.000000 0.000000 
1 1 1    9    9   42 o  111.511   6.4942  150.885   16.912  150.885   16.912  150.885   16.912  111.511   6.4942  111.511   6.4942 -0.000000 0.000000 
1 1 1    9    9   43 o   25.878   16.131   10.268   19.968   10.268   19.968   10.268   19.968   25.878   16.131   25.878   16.131 0.000000 0.000000 
1 1 1    9    9   44 o   16.681   10.158   3.8717   7.4912   3.8717   7.4912   3.8717   7.4912   16.681   10.158   16.681   10.158 0.000000 0.000000 
1 1 1    9    9   45 o   87.269   4.1582   91.891   8.4969   91.891   8.4969   91.891   8.4969   87.269   4.1582   87.269   4.1582 0.000000 0.000000 
1 1 1    9    9   46 o   22.202   10.977   9.8707   6.8924   9.8707   6.8924   9.8707   6.8924   22.202   10.977   22.202   10.977 0.000000 0.000000 
1 1 1    9    9   47 o   14.794   9.3688   2.5695   7.0285   2.5695   7.0285   2.5695   7.0285   14.794   9.3688   14.794   9.3688 -0.000000 0.000000 
1 1 1    9    9   48 o   41.103   8.6811   24.632   7.3896   24.632   7.3896   24.632   7.3896   41.103   8.6811   41.103   8.6811 -0.000000 0.000000 
1 1 1    9    9   49 o   30.244   11.627   17.771   7.8336   17.771   7.8336   17.771   7.8336   30.244   11.627   30.244   11.627 0.000000 0.000000 
1 1 1   10    0    0 o   31.324   12.935   16.205   9.4604   16.205   9.4604   16.205   9.4604   31.324   12.935   31.324   12.935 0.000000 0.000000 
1 1 1   10    0    1 o  810.699   10.312  7746.33  196.688  7746.33  196.688  7746.33  196.688  810.699   10.312  810.699   10.312 0.000000 0.000000 
1 1 1   10    0    2 o  181.340   3.8493  387.575   16.413  387.575   16.413  387.575   16.413  181.340   3.8493  181.340   3.8493 0.000000 0.000000 
1 1 1   10    0    3 o   67.371   4.9214   54.278   7.7081   54.278   7.7081   54.278   7.7081   67.371   4.9214   67.371   4.9214 0.000000 0.000000 
1 1 1   10    0    4 o  259.851   4.3226  795.434   26.420  795.434   26.420  795.434   26.420  259.851   4.3226  259.851   4.3226 -0.000000 0.000000 
1 1 1   10    0    5 o  464.600   6.3329  2542.67   69.223  2542.67   69.223  2542.67   69.223  464.600   6.3329  464.600   6.3329 -0.000000 0.000000 
1 1 1   10    0    6 o  368.581   5.3255  1600.21   46.178  1600.21   46.178  1600.21   46.178  368.581   5.3255  368.581   5.3255 0.000000 0.000000 
1 1 1   10    0    7 o  288.549   4.5642  980.785   30.981  980.785   30.981  980.785   30.981  288.549   4.5642  288.549   4.5642 0.000000 0.000000 
1 1 1   10    0    8 o  640.884   11.755  4845.45  177.175  4845.45  177.175  4845.45  177.175  640.884   11.755  640.884   11.755 0.000000 0.000000 
1 1 1   10    0    9 o   27.312   12.212   12.697   8.3521   12.697   8.3521   12.697   8.3521   27.312   12.212   27.312   12.212 0.000000 0.000000 
1 1 1   10    0   10 o  437.962   6.0548  2259.49   62.387  2259.49   62.387  2259.49   62.387  437.962   6.0548  437.962   6.0548 0.000000 0.000000 
1 1 1   10    0   11 o  279.653   4.4914  921.273   29.545  921.273   29.545  921.273   29.545  279.653   4.4914  279.653   4.4914 0.000000 0.000000 
1 1 1   10    0   12 o  255.666   6.2918  770.987   37.809  770.987   37.809  770.987   37.809  255.666   6.2918  255.666   6.2918 -0.000000 0.000000 
1 1 1   10    0   13 o  1022.75   18.252 12370.62  439.058 12370.62  439.058 12370.62  439.058  1022.75   18.252  1022.75   18.252 0.000000 0.000000 
1 1 1   10    0   14 o   89.340   4.3217   94.610   9.0391   94.610   9.0391   94.610   9.0391   89.340   4.3217   89.340   4.3217 0.000000 0.000000 
1 1 1   10    0   15 o  339.918   5.0527  1361.13   40.404  1361.13   40.404  1361.13   40.404  339.918   5.0527  339.918   5.0527 0.000000 0.000000 
1 1 1   10    0   16 o  266.860   4.3988  838.983   27.612  838.983   27.612  838.983   27.612  266.860   4.3988  266.860   4.3988 0.000000 0.000000 
1 1 1   10    0   17 f  210.066   4.0076  520.000   19.799  520.000   19.799  520.000   19.799  210.066   4.0076  210.066   4.0076 0.000000 0.000000 
1 1 1   10    0   18 o  322.717   4.8823  1226.93   37.065  1226.93   37.065  1226.93   37.065  322.717   4.8823  322.717   4.8823 0.000000 0.000000 
1 1 1   10    0   19 o  107.345   3.8735  136.169   9.7576  136.169   9.7576  136.169   9.7576  107.345   3.8735  107.345   3.8735 0.000000 0.000000 
1 1 1   10    0   20 o  187.293   3.8267  413.444   16.853  413.444   16.853  413.444   16.853  187.293   3.8267  187.293   3.8267 0.000000 0.000000 
1 1 1   10    0   21 o  488.257   6.5928  2809.36   75.734  2809.36   75.734  2809.36   75.734  488.257   6.5928  488.257   6.5928 0.000000 0.000000 
1 1 1   10    0   22 o  310.040   4.7653  1132.56   34.755  1132.56   34.755  1132.56   34.755  310.040   4.7653  310.040   4.7653 0.000000 0.000000 
1 1 1   10    0   23 o  518.879   6.9388  3173.49   84.707  3173.49   84.707  3173.49   84.707  518.879   6.9388  518.879   6.9388 -0.000000 0.000000 
1 1 1   10    0   24 o  124.741   3.6335  183.641   10.647  183.641   10.647  183.641   10.647  124.741   3.6335  124.741   3.6335 0.000000 0.000000 
1 1 1   10    0   25 o  356.040   7.6661  1496.08   64.175  1496.08   64.175  1496.08   64.175  356.040   7.6661  356.040   7.6661 0.000000 0.000000 
1 1 1   10    0   26 o  389.583   8.1233  1791.62   74.414  1791.62   74.414  1791.62   74.414  389.583   8.1233  389.583   8.1233 0.000000 0.000000 
1 1 1   10    0   27 o   42.663   10.052   24.713   8.7678   24.713   8.7678   24.713   8.7678   42.663   10.052   42.663   10.052 -0.000000 0.000000 
1 1 1   10    0   28 o  260.157   4.5408  797.717   27.785  797.717   27.785  797.717   27.785  260.157   4.5408  260.157   4.5408 0.000000 0.000000 
1 1 1   10    0   29 o   30.996   13.850   16.405   10.743   16.405   10.743   16.405   10.743   30.996   13.850   30.996   13.850 -0.000000 0.000000 
1 1 1   10    0   30 o   23.893   13.274   9.2159   11.023   9.2159   11.023   9.2159   11.023   23.893   13.274   23.893   13.274 0.000000 0.000000 
1 1 1   10    0   31 o   62.126   7.2043   47.306   10.165   47.306   10.165   47.306   10.165   62.126   7.2043   62.126   7.2043 -0.000000 0.000000 
1 1 1   10    0   32 o  222.001   4.4973  581.186   23.477  581.186   23.477  581.186   23.477  222.001   4.4973  222.001   4.4973 0.000000 0.000000 
1 1 1   10    0   33 o   49.481   10.544   32.555   10.792   32.555   10.792   32.555   10.792   49.481   10.544   49.481   10.544 -0.000000 0.000000 
1 1 1   10    0   34 o  219.957   7.3457  572.920   37.933  572.920   37.933  572.920   37.933  219.957   7.3457  219.957   7.3457 -0.000000 0.000000 
1 1 1   10    0   35 o  348.789   5.3641  1435.20   44.013  1435.20   44.013  1435.20   44.013  348.789   5.3641  348.789   5.3641 0.000000 0.000000 
1 1 1   10    0   36 o   29.722   13.944   15.384   10.939   15.384   10.939   15.384   10.939   29.722   13.944   29.722   13.944 0.000000 0.000000 
1 1 1   10    0   37 o  163.302   7.3861  316.978   28.257  316.978   28.257  316.978   28.257  163.302   7.3861  163.302   7.3861 -0.000000 0.000000 
1 1 1   10    0   38 o   23.883   13.449   9.0883   11.504   9.0883   11.504   9.0883   11.504   23.883   13.449   23.883   13.449 -0.000000 0.000000 
1 1 1   10    0   39 o  124.002   5.1253  182.264   14.900  182.264   14.900  182.264   14.900  124.002   5.1253  124.002   5.1253 0.000000 0.000000 
1 1 1   10    0   40 o  104.531   5.7025  130.113   13.935  130.113   13.935  130.113   13.935  104.531   5.7025  104.531   5.7025 0.000000 0.000000 
1 1 1   10    0   41 o   99.311   5.7943  117.673   13.438  117.673   13.438  117.673   13.438   99.311   5.7943   99.311   5.7943 0.000000 0.000000 
1 1 1   10    0   42 o  218.649   4.5512  564.979   23.399  564.979   23.399  564.979   23.399  218.649   4.5512  218.649   4.5512 -0.000000 0.000000 
1 1 1   10    0   43 o  138.697   4.8957  228.234   15.937  228.234   15.937  228.234   15.937  138.697   4.8957  138.697   4.8957 0.000000 0.000000 
1 1 1   10    0   44 o  179.985   4.6521  384.034   19.678  384.034   19.678  384.034   19.678  179.985   4.6521  179.985   4.6521 -0.000000 0.000000 
1 1 1   10    0   45 o   76.562   7.5230   72.214   13.256   72.214   13.256   72.214   13.256   76.562   7.5230   76.562   7.5230 -0.000000 0.000000 
1 1 1   10    0   46 o   19.780   13.300  -4.5526   17.623  -4.5526   17.623  -4.5526   17.623   19.780   13.300   19.780   13.300 -0.000000 0.000000 
1 1 1   10    0   47 o   64.832   15.000   61.924   19.915   61.924   19.915   61.924   19.915   64.832   15.000   64.832   15.000 0.000000 0.000000 
1 1 1   10    0   48 o   23.240   13.389   10.305   11.769   10.305   11.769   10.305   11.769   23.240   13.389   23.240   13.389 0.000000 0.000000 
1 1 1   10    0   49 o   65.939   12.047   62.432   16.851   62.432   16.851   62.432   16.851   65.939   12.047   65.939   12.047 -0.000000 0.000000 
1 1 1   10    0   50 o   21.390   13.598   7.7874   14.968   7.7874   14.968   7.7874   14.968   21.390   13.598   21.390   13.598 -0.000000 0.000000 
1 1 1   10    0   51 o   39.124   18.659   40.039   19.669   40.039   19.669   40.039   19.669   39.124   18.659   39.124   18.659 -0.000000 0.000000 
1 1 1   10    0   52 o   66.189   8.9050   61.825   13.167   61.825   13.167   61.825   13.167   66.189   8.9050   66.189   8.9050 -0.000000 0.000000 
1 1 1   10    1    0 o  218.396   5.6680  562.622   29.091  562.622   29.091  562.622   29.091  218.396   5.6680  218.396   5.6680 0.000000 0.000000 
1 1 1   10    1    1 o  515.518   6.8928  3131.32   83.634  3184.79  120.868  3082.20  115.845  519.571   9.8837  511.167   9.6287 8.404541 13.79859 
1 1 1   10    1    2 f  249.895   4.2393  735.238   24.934  816.707   38.417  675.937   32.776  263.308   6.1988  239.557   5.8130 23.75055 8.498004 
1 1 1   10    1    3 o  183.505   3.8161  396.435   16.482  457.114   25.141  350.698   21.828  197.012   5.4218  172.564   5.3741 24.44809 7.633978 
1 1 1   10    1    4 o  316.626   4.7998  1180.49   35.770  1180.28   50.251  1180.72   50.928  316.507   6.7455  316.561   6.8351 -0.5477905E-01 9.603167 
1 1 1   10    1    5 o  294.485   4.5952  1021.12   31.850  1043.72   45.621  999.620   44.486  297.647   6.5121  291.291   6.4885 6.355347 9.192831 
1 1 1   10    1    6 o  405.828   5.6908  1939.80   54.358  1959.41   77.431  1920.74   76.329  407.704   8.0690  403.665   8.0338 4.039856 11.38644 
1 1 1   10    1    7 o  275.529   4.4326  893.857   28.746  900.776   40.392  886.758   40.918  276.527   6.2060  274.361   6.3364 2.165924 8.869349 
1 1 1   10    1    8 o  531.949   9.9785  3338.60  124.934  3338.60  124.934   0.0000   0.0000  531.949   9.9785  ?   ?  0.000000 9.978505 
1 1 1   10    1    9 o  297.175   6.4435  1040.41   45.069  1040.41   45.069   0.0000   0.0000  297.175   6.4435  ?   ?  0.000000 6.443512 
1 1 1   10    1   10 o  201.865   3.9267  479.747   18.657  532.635   27.471  434.467   25.418  212.661   5.4882  192.062   5.6228 20.59833 7.857244 
1 1 1   10    1   11 o  432.545   5.9787  2203.87   60.867  2237.53   86.935  2171.51   85.249  435.628   8.4788  429.158   8.4397 6.470642 11.96317 
1 1 1   10    1   12 o   69.700   7.6986   57.958   12.419   0.0000   0.0000   57.958   12.419  ?   ?    69.700   7.6986 0.000000 7.698559 
1 1 1   10    1   13 o  426.019   8.4616  2140.00   84.845   0.0000   0.0000  2140.00   84.845  ?   ?   426.019   8.4616 0.000000 8.461593 
1 1 1   10    1   14 o  628.286   8.1827  4654.07  121.004  4810.28  178.246  4520.54  164.796  638.094   11.868  618.687   11.317 19.40686 16.39909 
1 1 1   10    1   15 o  204.053   3.9071  490.221   18.765  498.157   25.657  481.093   27.516  205.661   5.3005  202.093   5.7847 3.568283 7.845873 
1 1 1   10    1   16 o  176.194   3.7628  365.490   15.604  376.579   21.166  352.287   23.095  178.818   5.0291  172.937   5.6741 5.881012 7.582016 
1 1 1   10    1   17 o  277.823   4.4501  908.892   29.099  883.360   38.713  942.054   44.120  273.827   6.0067  282.744   6.6297 -8.917419 8.946158 
1 1 1   10    1   18 o  322.938   4.8630  1228.21   36.963  1248.69   51.884  1207.10   52.672  325.508   6.7722  320.026   6.9927 5.482086 9.734532 
1 1 1   10    1   19 o  169.035   2.9875  336.352   11.886  364.561   20.335  321.713   14.649  175.938   4.9106  165.302   3.7651 10.63622 6.187938 
1 1 1   10    1   20 o  360.023   4.2304  1526.28   35.848  1557.59   62.597  1511.00   43.728  363.482   7.3168  358.163   5.1872 5.319153 8.968987 
1 1 1   10    1   21 o  125.044   3.7268  184.097   10.968   0.0000   0.0000  184.097   10.968  ?   ?   125.044   3.7268 0.000000 3.726788 
1 1 1   10    1   22 o   49.406   3.9348   28.924   4.5376   24.152   6.1833   34.492   6.6797   44.876   6.0047   53.847   5.3410 -8.970783 8.036277 
1 1 1   10    1   23 o  280.341   4.4841  925.574   29.588   0.0000   0.0000  925.574   29.588  ?   ?   280.341   4.4841 0.000000 4.484124 
1 1 1   10    1   24 o  260.862   4.3103  801.396   26.464   0.0000   0.0000  801.396   26.464  ?   ?   260.862   4.3103 0.000000 4.310279 
1 1 1   10    1   25 o  218.654   3.2949  562.879   16.957   0.0000   0.0000  562.879   16.957  ?   ?   218.654   3.2949 0.000000 3.294880 
1 1 1   10    1   26 o  113.579   3.6741  151.896   9.8219   0.0000   0.0000  151.896   9.8219  ?   ?   113.579   3.6741 0.000000 3.674096 
1 1 1   10    1   27 o  379.932   4.4629  1700.11   39.909   0.0000   0.0000  1700.11   39.909  ?   ?   379.932   4.4629 0.000000 4.462878 
1 1 1   10    1   28 o  322.025   5.0000  1221.62   37.897   0.0000   0.0000  1221.62   37.897  ?   ?   322.025   5.0000 0.000000 5.000013 
1 1 1   10    1   29 o  321.075   6.9414  1215.56   52.457   0.0000   0.0000  1215.56   52.457  ?   ?   321.075   6.9414 0.000000 6.941429 
1 1 1   10    1   30 o  235.601   4.2152  653.719   23.374  663.073   33.398  644.737   32.725  237.193   5.9824  233.892   5.9446 3.300339 8.433640 
1 1 1   10    1   31 o  118.744   4.6551  166.090   13.010  218.230   17.363   99.340   19.646  136.089   5.4207   91.241   9.2772 44.84830 10.74484 
1 1 1   10    1   32 o   41.753   7.9207   21.255   7.4992   34.993   11.338   10.571   9.9987   53.660   9.3150   31.610   10.983 22.05007 14.40145 
1 1 1   10    1   33 o  197.691   3.4581  460.203   16.091  455.957   26.030  462.829   20.470  196.681   5.6229  198.219   4.3876 -1.537384 7.132218 
1 1 1   10    1   34 o  226.505   6.6933  605.242   35.683   0.0000   0.0000  605.242   35.683  ?   ?   226.505   6.6933 0.000000 6.693273 
1 1 1   10    1   35 o  160.795   3.2258  304.456   12.208  307.181   17.460  301.849   17.077  161.463   4.5943  160.058   4.5330 1.404877 6.454104 
1 1 1   10    1   36 o  122.394   3.5607  176.430   10.258  175.491   14.621  177.340   14.394  122.020   5.0910  122.665   4.9857 -0.6449509 7.125694 
1 1 1   10    1   37 o  152.790   3.3471  274.916   12.037  250.476   16.650  301.668   17.421  145.786   4.8525  160.002   4.6259 -14.21608 6.704118 
1 1 1   10    1   38 o  115.008   3.7233  155.786   10.079  155.722   14.288  155.849   14.219  114.936   5.2816  114.984   5.2540 -0.4790497E-01 7.449818 
1 1 1   10    1   39 o  242.701   3.2864  693.651   18.773  682.519   26.290  705.233   26.816  240.668   4.6412  244.639   4.6572 -3.970810 6.574933 
1 1 1   10    1   40 o  227.800   3.2569  611.111   17.463  627.403   25.374  596.451   24.069  230.734   4.6723  224.978   4.5455 5.755127 6.518586 
1 1 1   10    1   41 o  149.127   3.3590  261.928   11.790  237.667   16.225  289.070   17.162  141.989   4.8550  156.604   4.6559 -14.61447 6.726704 
1 1 1   10    1   42 o  254.389   3.9004  762.578   23.354  758.750   28.351  770.657   41.191  253.669   4.7484  255.382   6.8528 -1.713318 8.337151 
1 1 1   10    1   43 o   90.660   5.3153   97.349   11.292  106.119   13.782   79.431   19.698   94.562   6.2270   81.013   10.584 13.54908 12.27955 
1 1 1   10    1   44 o   78.698   6.0648   73.670   11.147   68.597   13.481   84.636   19.821   75.673   7.6752   83.618   10.288 -7.945396 12.83574 
1 1 1   10    1   45 o   94.673   4.3397  105.812   9.6701   94.790   13.642  116.944   13.710   89.195   6.5436   99.226   5.8969 -10.03046 8.808640 
1 1 1   10    1   46 o  203.133   3.2852  486.701   15.707  509.732   22.777  465.819   21.689  207.646   4.6605  198.503   4.6422 9.142105 6.577971 
1 1 1   10    1   47 o   83.640   4.9046   83.129   9.6131   74.123   13.622   92.064   13.568   78.449   7.4675   87.701   6.6220 -9.251816 9.980713 
1 1 1   10    1   48 o   80.083   5.0191   76.381   9.4126   63.045   13.456   89.158   13.171   72.014   8.0780   86.208   6.5402 -14.19356 10.39370 
1 1 1   10    1   49 o   49.786   13.588   32.293   16.368   0.0000   0.0000   32.293   16.368  ?   ?    49.786   13.588 0.000000 13.58814 
1 1 1   10    1   50 o   70.727   7.2119   60.807   11.838   55.960   24.297   62.315   13.555   64.181   16.109   71.272   8.2320 -7.091110 18.09086 
1 1 1   10    1   51 o   48.295   9.7303   29.671   10.678   40.963   21.717   26.071   12.263   54.712   15.910   44.745   11.561 9.966167 19.66746 
1 1 1   10    1   52 o   18.113   8.3970  -6.6167   8.5295  -4.5339   12.080  -8.6873   12.045   23.280   10.482   21.576   9.9940 1.703857 14.48292 
1 1 1   10    2    0 o  416.407   5.8207  2042.46   57.022  2042.46   57.022  2042.46   57.022  416.407   5.8207  416.407   5.8207 -0.000000 0.000000 
1 1 1   10    2    1 o  535.305   5.8088  3375.21   73.187  3360.97  125.703  3382.51   90.018  533.715   10.007  535.765   7.1385 -2.049438 12.29195 
1 1 1   10    2    2 o  398.051   3.9755  1865.40   37.246  1934.16   55.018  1807.22   50.605  405.229   5.7685  391.721   5.4887 13.50742 7.962522 
1 1 1   10    2    3 o  634.106   5.8255  4736.12   86.944  4978.25  131.814  4549.65  115.675  649.773   8.6189  621.267   7.9107 28.50635 11.69892 
1 1 1   10    2    4 o  322.171   3.4440  1221.87   26.115  1142.55   34.140  1333.73   40.545  311.500   4.6566  336.534   5.1188 -25.03412 6.919919 
1 1 1   10    2    5 o  363.699   3.7194  1557.24   31.839  1558.78   45.069  1555.71   44.987  363.812   5.2632  363.455   5.2588 0.3577271 7.440180 
1 1 1   10    2    6 o  344.366   4.1302  1396.21   33.477  1339.90   54.831  1429.67   42.269  337.215   6.9084  348.424   5.1543 -11.20908 8.619287 
1 1 1   10    2    7 o   95.192   4.0923  106.686   9.1688   0.0000   0.0000  106.686   9.1688  ?   ?    95.192   4.0923 0.000000 4.092290 
1 1 1   10    2    8 o  154.885   3.0618  282.386   11.162  309.107   14.326  241.112   17.805  162.038   3.7564  143.084   5.2869 18.95351 6.485507 
1 1 1   10    2    9 o  354.290   3.6742  1477.71   30.638  1401.02   40.460  1580.81   46.910  344.922   4.9838  366.362   5.4402 -21.43961 7.377929 
1 1 1   10    2   10 o  300.750   3.3246  1064.77   23.533  1187.49   37.078  981.982   30.454  317.551   4.9609  288.786   4.4804 28.76447 6.684632 
1 1 1   10    2   11 o  321.441   3.4552  1216.35   26.141  1358.66   41.467  1122.50   33.675  339.656   5.1870  308.751   4.6339 30.90442 6.955491 
1 1 1   10    2   12 o  521.271   4.9214  3199.88   60.380  3234.20   86.636  3167.46   84.197  523.877   7.0263  518.457   6.8998 5.420471 9.847648 
1 1 1   10    2   13 o  136.374   2.7022  218.911   8.6734  207.444   11.953  231.661   12.605  132.740   3.8260  140.275   3.8177 -7.534393 5.404911 
1 1 1   10    2   14 o  597.859   6.4107  4211.39   90.210  4175.82  155.098  4229.57  110.897  594.633   11.082  598.969   7.8663 -4.336914 13.58990 
1 1 1   10    2   15 o  436.402   8.6356  2246.16   88.700   0.0000   0.0000  2246.16   88.700  ?   ?   436.402   8.6356 0.000000 8.635604 
1 1 1   10    2   16 o  283.224   4.5237  944.593   30.155  992.300   43.435  900.200   41.899  290.200   6.3591  276.400   6.4405 13.79980 9.050843 
1 1 1   10    2   17 o  480.747   5.3096  2722.27   60.079  2972.70  115.528  2629.44   70.339  501.845   9.7807  472.391   6.3262 29.45404 11.64831 
1 1 1   10    2   18 o  359.832   4.2480  1524.65   35.977  1542.50   62.158  1515.65   44.118  361.727   7.3008  358.716   5.2254 3.011658 8.978105 
1 1 1   10    2   19 o  260.007   3.5035  795.910   21.441  929.319   41.579  747.586   25.024  280.827   6.2906  251.967   4.2196 28.85974 7.574728 
1 1 1   10    2   20 o  238.375   4.1809  669.112   23.458   0.0000   0.0000  669.112   23.458  ?   ?   238.375   4.1809 0.000000 4.180949 
1 1 1   10    2   21 o  236.392   4.1759  658.042   23.234   0.0000   0.0000  658.042   23.234  ?   ?   236.392   4.1759 0.000000 4.175888 
1 1 1   10    2   22 f  371.286   5.3600  1624.03   46.840   0.0000   0.0000  1624.03   46.840  ?   ?   371.286   5.3600 0.000000 5.359955 
1 1 1   10    2   23 o  144.232   3.1318  244.907   10.632   0.0000   0.0000  244.907   10.632  ?   ?   144.232   3.1318 0.000000 3.131808 
1 1 1   10    2   24 o  403.832   4.6575  1920.83   44.269   0.0000   0.0000  1920.83   44.269  ?   ?   403.832   4.6575 0.000000 4.657488 
1 1 1   10    2   25 o   79.255   3.7161   73.962   6.9320   0.0000   0.0000   73.962   6.9320  ?   ?    79.255   3.7161 0.000000 3.716096 
1 1 1   10    2   26 o  328.829   4.9504  1273.77   38.314   0.0000   0.0000  1273.77   38.314  ?   ?   328.829   4.9504 0.000000 4.950356 
1 1 1   10    2   27 o  319.024   3.9774  1198.52   29.865   0.0000   0.0000  1198.52   29.865  ?   ?   319.024   3.9774 0.000000 3.977351 
1 1 1   10    2   28 o  480.538   5.3381  2720.73   60.375   0.0000   0.0000  2720.73   60.375  ?   ?   480.538   5.3381 0.000000 5.338096 
1 1 1   10    2   29 o  298.075   4.5966  1046.52   32.248   0.0000   0.0000  1046.52   32.248  ?   ?   298.075   4.5966 0.000000 4.596587 
1 1 1   10    2   30 o  465.930   6.3349  2559.19   69.472   0.0000   0.0000  2559.19   69.472  ?   ?   465.930   6.3349 0.000000 6.334912 
1 1 1   10    2   31 o  128.424   3.3013  194.188   9.9789   0.0000   0.0000  194.188   9.9789  ?   ?   128.424   3.3013 0.000000 3.301327 
1 1 1   10    2   32 o  288.811   3.8619  982.324   26.252  948.636   42.556  1003.02   33.354  283.642   6.3745  291.777   4.8568 -8.135498 8.013929 
1 1 1   10    2   33 o  172.851   3.4879  351.834   14.190  327.128   21.928  369.633   18.612  166.589   5.5925  177.134   4.4643 -10.54488 7.155832 
1 1 1   10    2   34 o  126.046   3.8354  187.128   11.378  191.971   17.922  183.858   14.728  127.591   5.9677  124.903   5.0098 2.688019 7.791752 
1 1 1   10    2   35 o  122.330   5.1395  176.390   14.798   0.0000   0.0000  176.390   14.798  ?   ?   122.330   5.1395 0.000000 5.139500 
1 1 1   10    2   36 o  174.053   3.5670  356.795   14.613  370.149   24.070  349.000   18.389  177.167   5.7722  172.099   4.5399 5.068588 7.343567 
1 1 1   10    2   37 o  169.839   3.5593  339.727   14.228  346.347   23.508  335.899   17.874  171.373   5.8280  168.840   4.4978 2.533157 7.361792 
1 1 1   10    2   38 o   96.272   4.5953  109.212   10.413  109.046   16.101  109.332   13.652   95.843   7.1898   96.089   6.0674 -0.2463913 9.407821 
1 1 1   10    2   39 f  130.109   4.6903  199.492   14.363  226.875   19.657  168.123   21.039  138.690   6.0217  119.076   7.5457 19.61366 9.653924 
1 1 1   10    2   40 o  133.120   4.6584  208.851   14.596  188.640   18.933  238.459   22.916  126.273   6.3911  142.123   6.8505 -15.84990 9.368809 
1 1 1   10    2   41 o  229.896   3.6448  622.618   19.722  645.917   34.156  610.965   24.156  233.933   6.2034  227.673   4.5077 6.259293 7.668250 
1 1 1   10    2   42 o  269.827   3.8432  857.990   24.408  921.685   43.972  829.627   29.343  279.276   6.6896  265.240   4.7002 14.03653 8.175718 
1 1 1   10    2   43 o   85.583   4.8755   86.708   9.7802  110.322   16.204   73.177   12.266   96.272   7.2034   78.370   6.7148 17.90166 9.847720 
1 1 1   10    2   44 o  144.136   3.7183  244.972   12.614  255.546   20.948  238.957   15.800  146.975   6.0556  142.270   4.7185 4.705307 7.676904 
1 1 1   10    2   45 o  148.365   3.7538  259.703   13.109  272.040   22.052  252.961   16.301  151.522   6.1835  146.318   4.7334 5.203705 7.787193 
1 1 1   10    2   46 o   76.608   5.4824   69.881   9.8200   78.087   16.487   65.369   12.225   80.287   8.8729   73.777   7.1291 6.510239 11.38208 
1 1 1   10    2   47 o  146.028   3.4840  251.808   11.975  252.160   17.266  251.481   16.622  145.862   5.0291  145.702   4.8470 0.1596680 6.984674 
1 1 1   10    2   48 o  151.025   6.7683  272.629   24.059   0.0000   0.0000  272.629   24.059  ?   ?   151.025   6.7683 0.000000 6.768264 
1 1 1   10    2   49 o   51.483   9.7567   33.351   11.390   31.653   15.583   35.298   16.690   49.274   13.180   51.916   13.523 -2.642067 18.88344 
1 1 1   10    2   50 o   17.018   7.9948  -8.1437   8.1600  -3.1705   11.860 -12.6138   11.244   23.803   10.575   19.387   9.1913 4.416159 14.01093 
1 1 1   10    2   51 o   15.306   7.3855 -11.9716   7.9852 -10.5209   11.498 -13.3230   11.098   20.339   9.5342   18.927   9.0180 1.412325 13.12349 
1 1 1   10    2   52 o   69.352   3.4460   57.007   5.6249   55.802   13.485   57.260   6.1891   66.835   8.7850   69.350   3.8062 -2.514915 9.574113 
1 1 1   10    3    0 o  324.240   4.8899  1238.38   37.298  1238.38   37.298  1238.38   37.298  324.240   4.8899  324.240   4.8899 0.000000 0.000000 
1 1 1   10    3    1 o  479.985   5.3055  2713.33   59.938  2670.33  101.518  2736.34   74.264  475.819   9.0647  481.920   6.5472 -6.101074 11.18193 
1 1 1   10    3    2 o  390.471   3.9201  1795.04   36.027  1822.81   51.877  1769.17   50.070  393.393   5.6028  387.569   5.4889 5.824127 7.843395 
1 1 1   10    3    3 o  345.540   3.5965  1405.62   29.250  1410.12   41.507  1401.18   41.227  346.032   5.0964  344.934   5.0780 1.097626 7.194404 
1 1 1   10    3    4 o  277.360   3.1549  905.569   20.596  994.695   31.869  841.649   26.989  290.642   4.6587  267.361   4.2888 23.28073 6.332212 
1 1 1   10    3    5 o  592.988   6.3321  4142.70   88.377  4211.73  156.403  4110.33  107.118  597.225   11.127  590.511   7.7070 6.714783 13.53507 
1 1 1   10    3    6 o  571.159   7.5017  3845.04  100.847  3864.79  143.537  3825.79  141.719  572.174   10.658  569.293   10.577 2.881226 15.01548 
1 1 1   10    3    7 o  504.371   5.5194  2996.28   65.522  2932.32   77.894  3151.03  121.165  498.866   6.6340  516.742   9.9622 -17.87610 11.96895 
1 1 1   10    3    8 o  642.962   5.8985  4869.76   89.263  4881.47  126.655  4858.19  125.823  643.420   8.3633  641.890   8.3282 1.530701 11.80275 
1 1 1   10    3    9 o  240.319   2.9612  679.829   16.750  658.355   23.096  703.656   24.328  236.465   4.1497  244.463   4.2281 -7.997955 5.924236 
1 1 1   10    3   10 o  402.475   4.0138  1907.18   38.022  1930.44   54.597  1885.28   52.983  404.825   5.7300  400.069   5.6267 4.756134 8.030733 
1 1 1   10    3   11 o  151.990   3.8014  271.972   13.599   0.0000   0.0000  271.972   13.599  ?   ?   151.990   3.8014 0.000000 3.801399 
1 1 1   10    3   12 o  485.767   4.6438  2778.74   53.095  2776.50   74.978  2780.99   75.197  485.419   6.5626  485.810   6.5764 -0.3911743 9.290653 
1 1 1   10    3   13 o  452.899   4.3916  2415.29   46.813  2323.76   62.809  2529.69   70.218  444.123   6.0085  463.347   6.4387 -19.22327 8.806746 
1 1 1   10    3   14 o  118.137   3.3063  164.297   9.1933  173.765   17.310  160.577   10.850  121.445   6.0557  116.783   3.9473 4.661583 7.228576 
1 1 1   10    3   15 o  276.276   3.1597  898.540   20.547  968.850   31.179  844.568   27.317  286.830   4.6184  267.812   4.3337 19.01736 6.333241 
1 1 1   10    3   16 o  260.460   3.6001  798.697   22.070  713.986   35.611  851.525   28.122  246.162   6.1464  268.907   4.4433 -22.74454 7.584252 
1 1 1   10    3   17 o  181.326   3.2287  387.069   13.780  380.535   25.328  389.816   16.423  179.713   5.9878  181.956   3.8347 -2.242508 7.110494 
1 1 1   10    3   18 o  373.961   5.4843  1647.48   48.272  1672.32   69.782  1624.67   66.846  376.565   7.8733  371.183   7.6514 5.381836 10.97874 
1 1 1   10    3   19 o  395.147   4.6395  1838.94   43.150  1816.52   74.468  1850.27   52.944  392.428   8.0624  396.288   5.6762 -3.859802 9.860083 
1 1 1   10    3   20 o  185.674   2.8211  405.833   12.329  452.425   28.483  395.092   13.676  195.935   6.1764  183.194   3.1718 12.74088 6.943182 
1 1 1   10    3   21 o  108.026   3.0045  137.380   7.6391  126.722   17.772  139.795   8.4605  103.404   7.3501  108.968   3.2988 -5.564178 8.056431 
1 1 1   10    3   22 o  389.222   4.5787  1784.30   41.946  1735.67   71.751  1809.55   51.701  383.563   7.9477  391.885   5.6052 -8.322479 9.725479 
1 1 1   10    3   23 f  492.717   5.4612  2860.47   63.333  3013.96  118.815  2799.54   74.854  505.048   9.9952  487.316   6.5262 17.73221 11.93717 
1 1 1   10    3   24 o  409.419   4.1071  1974.04   39.578  2028.92   83.555  1958.17   44.939  414.585   8.5627  407.727   4.6828 6.858582 9.759567 
1 1 1   10    3   25 o  305.659   3.4048  1100.02   24.495  1173.63   54.724  1081.58   27.392  315.435   7.3709  303.065   3.8401 12.37012 8.311203 
1 1 1   10    3   26 o  278.865   3.6923  915.706   24.235   0.0000   0.0000  915.706   24.235  ?   ?   278.865   3.6923 0.000000 3.692299 
1 1 1   10    3   27 o  400.215   4.6434  1886.72   43.740   0.0000   0.0000  1886.72   43.740  ?   ?   400.215   4.6434 0.000000 4.643379 
1 1 1   10    3   28 o  319.315   4.8176  1201.13   36.208   0.0000   0.0000  1201.13   36.208  ?   ?   319.315   4.8176 0.000000 4.817644 
1 1 1   10    3   29 o  285.382   4.5225  959.310   30.377   0.0000   0.0000  959.310   30.377  ?   ?   285.382   4.5225 0.000000 4.522459 
1 1 1   10    3   30 o  204.680   3.3296  493.271   16.040   0.0000   0.0000  493.271   16.040  ?   ?   204.680   3.3296 0.000000 3.329592 
1 1 1   10    3   31 o  124.998   3.3244  183.973   9.7806   0.0000   0.0000  183.973   9.7806  ?   ?   124.998   3.3244 0.000000 3.324419 
1 1 1   10    3   32 o  209.562   3.3629  517.124   16.587   0.0000   0.0000  517.124   16.587  ?   ?   209.562   3.3629 0.000000 3.362909 
1 1 1   10    3   33 f  142.992   4.6759  240.921   15.737   0.0000   0.0000  240.921   15.737  ?   ?   142.992   4.6759 0.000000 4.675884 
1 1 1   10    3   34 o   65.110   3.0701   49.918   4.7049   52.293   12.449   49.522   5.0818   66.027   8.1860   64.761   3.3454 1.265472 8.843160 
1 1 1   10    3   35 o  186.072   2.6989  407.644   11.820  407.413   24.855  407.711   13.437  185.872   5.6814  186.075   3.0680 -0.2027283 6.456863 
1 1 1   10    3   36 o  164.613   2.6708  319.039   10.348  311.649   21.801  321.188   11.757  162.563   5.6979  165.156   3.0244 -2.592941 6.450772 
1 1 1   10    3   37 o   64.517   4.3828   49.270   6.6159   68.573   14.224   43.942   7.4734   75.750   8.1038   60.825   5.2724 14.92504 9.668021 
1 1 1   10    3   38 o  108.109   3.0174  137.622   7.6778  138.485   17.069  137.403   8.5967  108.115   6.7411  108.015   3.3814 0.1002655 7.541670 
1 1 1   10    3   39 o   99.470   3.4757  116.533   8.1372   0.0000   0.0000  116.533   8.1372  ?   ?    99.470   3.4757 0.000000 3.475653 
1 1 1   10    3   40 o  235.512   4.5690  653.739   25.327   0.0000   0.0000  653.739   25.327  ?   ?   235.512   4.5690 0.000000 4.568986 
1 1 1   10    3   41 o  237.891   3.6613  666.757   20.500  665.677   34.332  667.356   25.557  237.453   6.1428  237.923   4.5638 -0.4700012 7.652659 
1 1 1   10    3   42 o  200.156   3.5699  472.093   16.818  525.295   29.745  447.093   20.390  210.881   5.9927  194.714   4.4491 16.16754 7.463754 
1 1 1   10    3   43 o  122.642   3.8726  177.348   11.178  164.065   17.799  186.000   14.365  117.584   6.4560  125.528   4.8620 -7.943680 8.082031 
1 1 1   10    3   44 o   62.430   6.2559   46.607   9.0688   51.336   14.135   43.298   11.823   64.919   9.5345   59.702   8.6672 5.217579 12.88513 
1 1 1   10    3   45 o   66.791   4.6605   52.981   7.2806   65.624   14.645   48.831   8.3909   73.650   8.6109   63.969   5.6304 9.680790 10.28832 
1 1 1   10    3   46 o  180.655   3.6219  385.348   15.400  359.990   25.021  400.814   19.540  174.080   6.1066  184.077   4.5101 -9.996735 7.591560 
1 1 1   10    3   47 o  120.969   2.8257  172.642   8.0455  150.250   11.873  191.654   10.940  112.640   4.4783  127.350   3.6499 -14.70995 5.777328 
1 1 1   10    3   48 o   42.217   6.3695   21.748   6.1322   18.945   8.4084   24.933   8.9626   38.744   9.3317   44.648   8.8415 -5.903782 12.85510 
1 1 1   10    3   49 o   35.077   7.5121   15.377   6.0150   25.851   8.5223   4.9809   8.4906   45.543   8.2544   25.168   9.8570 20.37509 12.85671 
1 1 1   10    3   50 o   31.484   7.5580   12.465   5.5298   13.357   8.5038   11.811   7.2789   32.735   10.062   30.807   9.2766 1.928442 13.68572 
1 1 1   10    3   51 o   76.470   3.5253   69.308   6.3450   69.377   10.001   69.261   8.2086   75.894   5.6391   76.121   4.6033 -0.2269058 7.279391 
1 1 1   10    3   52 o   39.360   6.0621   19.066   5.4358   14.735   9.1070   21.463   6.7750   33.993   10.407   41.476   7.2014 -7.482986 12.65552 
1 1 1   10    4    0 o   84.682   4.3986   85.089   8.7130   85.089   8.7130   85.089   8.7130   84.682   4.3986   84.682   4.3986 0.000000 0.000000 
1 1 1   10    4    1 o  363.888   4.3032  1559.14   36.856  1570.93   64.373  1553.39   44.952  365.061   7.4919  363.168   5.2590 1.893555 9.153442 
1 1 1   10    4    2 o  131.647   3.1011  204.013   9.6088  189.481   16.399  211.611   11.857  126.833   5.4934  134.067   3.7577 -7.233414 6.655688 
1 1 1   10    4    3 o  207.877   3.9552  508.777   19.352   0.0000   0.0000  508.777   19.352  ?   ?   207.877   3.9552 0.000000 3.955152 
1 1 1   10    4    4 o  282.661   3.6762  940.633   24.457  906.340   40.478  960.351   30.694  277.360   6.2006  285.578   4.5664 -8.217987 7.700646 
1 1 1   10    4    5 o  221.886   3.2913  579.582   17.189  585.080   21.220  569.092   29.312  222.918   4.0445  219.800   5.6659 3.117538 6.961342 
1 1 1   10    4    6 o  229.143   3.3430  618.119   18.030  580.982   20.946  724.343   35.425  222.137   4.0062  247.958   6.0699 -25.82103 7.272764 
1 1 1   10    4    7 o  429.630   4.2099  2173.37   42.571  2161.80   59.754  2185.30   60.665  428.373   5.9265  430.691   5.9845 -2.317688 8.422446 
1 1 1   10    4    8 o  181.572   2.7305  388.074   11.669  388.327   16.561  387.824   16.446  181.611   3.8743  181.494   3.8498 0.1172943 5.461812 
1 1 1   10    4    9 o  176.699   2.7189  367.520   11.308  362.117   15.911  373.033   16.073  175.375   3.8547  177.999   3.8364 -2.623993 5.438456 
1 1 1   10    4   10 o  454.007   4.4030  2427.17   47.050  2440.46   67.069  2414.30   66.020  455.108   6.2612  452.668   6.1965 2.440277 8.809083 
1 1 1   10    4   11 o  206.746   2.7862  503.149   13.558  488.611   18.763  519.033   19.613  203.713   3.9133  209.958   3.9689 -6.244522 5.573684 
1 1 1   10    4   12 o   55.101   4.3089   35.969   5.5437   53.086   8.5341   23.473   7.2917   66.909   5.4669   44.043   7.2890 22.86603 9.111324 
1 1 1   10    4   13 o  197.482   4.0825  459.208   18.976  431.834   26.108  489.861   27.628  191.453   5.7939  203.912   5.7565 -12.45901 8.167358 
1 1 1   10    4   14 o  281.859   4.6271  935.607   30.696  891.096   41.563  989.021   45.530  274.981   6.4217  289.681   6.6778 -14.69922 9.264549 
1 1 1   10    4   15 o  279.366   3.7115  918.901   24.404  867.823   40.798  947.360   30.453  271.364   6.3877  283.624   4.5619 -12.26053 7.849402 
1 1 1   10    4   16 o  134.399   5.9507  212.840   18.824  212.840   18.824   0.0000   0.0000  134.399   5.9507  ?   ?  0.000000 5.950705 
1 1 1   10    4   17 o  188.764   2.7950  419.447   12.418  481.820   28.532  404.872   13.792  202.208   5.9949  185.448   3.1599 16.76065 6.776741 
1 1 1   10    4   18 o  247.291   3.0469  719.922   17.734  666.709   34.752  738.659   20.621  237.846   6.2077  250.475   3.4979 -12.62920 7.125404 
1 1 1   10    4   19 o  195.264   2.8376  448.845   13.041  443.774   27.731  450.285   14.777  194.049   6.0717  195.568   3.2103 -1.519089 6.868159 
1 1 1   10    4   20 o   93.695   3.0984  103.352   6.8329  108.690   16.313  102.216   7.5248   95.724   7.2954   93.175   3.4313 2.549606 8.062010 
1 1 1   10    4   21 o  115.454   2.9200  156.924   7.9348  146.424   18.493  159.293   8.7845  111.203   7.1026  116.318   3.2086 -5.114876 7.793756 
1 1 1   10    4   22 o  372.346   4.4745  1632.98   39.214  1787.11   75.969  1577.00   45.785  389.117   8.2949  365.844   5.3172 23.27325 9.852778 
1 1 1   10    4   23 o  556.306   6.0648  3647.88   79.410  3622.13  136.842  3660.96   97.508  553.451   10.505  557.077   7.4367 -3.625732 12.87084 
1 1 1   10    4   24 o  255.202   3.6961  766.920   22.201  755.026   39.159  772.555   26.952  253.049   6.5747  256.102   4.4712 -3.052795 7.951000 
1 1 1   10    4   25 o  269.447   3.6596  854.922   23.209   0.0000   0.0000  854.922   23.209  ?   ?   269.447   3.6596 0.000000 3.659609 
1 1 1   10    4   26 o   37.210   6.8134   16.841   5.7472   0.0000   0.0000   16.841   5.7472  ?   ?    37.210   6.8134 0.000000 6.813354 
1 1 1   10    4   27 o  345.195   4.2341  1403.45   34.401  1377.24   60.874  1415.76   41.698  341.651   7.5701  346.640   5.1108 -4.989441 9.133846 
1 1 1   10    4   28 o  396.090   4.6486  1848.14   43.337  1814.49   75.707  1864.54   52.854  392.057   8.2043  397.749   5.6457 -5.692322 9.959118 
1 1 1   10    4   29 o  421.050   4.2337  2088.10   41.957  1920.21   77.629  2157.38   49.868  403.302   8.1780  427.911   4.9514 -24.60922 9.560143 
1 1 1   10    4   30 o  334.379   3.6207  1316.67   28.495  1365.50   62.172  1303.68   32.061  340.125   7.7662  332.695   4.0943 7.429504 8.779417 
1 1 1   10    4   31 o  282.754   3.3689  941.446   22.421  859.489   44.404  969.490   25.975  269.898   6.9900  286.908   3.8465 -17.01038 7.978414 
1 1 1   10    4   32 o  267.227   3.7742  841.078   23.739  836.825   44.526  842.766   28.059  266.272   7.1047  267.452   4.4574 -1.179871 8.387173 
1 1 1   10    4   33 o  338.587   5.3776  1351.59   42.855  1373.54   62.509  1332.13   58.867  340.986   7.7886  335.861   7.4467 5.124451 10.77575 
1 1 1   10    4   34 o  234.173   3.8551  645.975   21.248  674.855   40.066  634.674   25.063  239.067   7.1204  232.068   4.5885 6.999252 8.470836 
1 1 1   10    4   35 o  247.796   3.8981  723.352   22.735  738.324   42.547  717.369   26.897  250.034   7.2297  246.716   4.6319 3.317139 8.586243 
1 1 1   10    4   36 o  238.377   3.5491  669.291   19.912   0.0000   0.0000  669.291   19.912  ?   ?   238.377   3.5491 0.000000 3.549063 
1 1 1   10    4   37 f  156.463   2.8551  288.253   10.514  308.572   21.969  282.215   11.975  161.749   5.7705  154.802   3.2866 6.946716 6.640841 
1 1 1   10    4   38 o  181.445   2.8926  387.661   12.353  350.239   23.309  402.277   14.567  172.320   5.7471  184.816   3.3488 -12.49529 6.651605 
1 1 1   10    4   39 o   19.314   7.5491   2.6107   4.9724 -10.7905   8.1522   10.550   6.2749   16.190   7.7183   29.557   8.5399 -13.36693 11.51092 
1 1 1   10    4   40 o  216.938   2.6669  554.169   13.617  567.599   21.833  545.619   17.420  219.453   4.2270  215.216   3.4391 4.237152 5.449254 
1 1 1   10    4   41 o  177.169   2.5904  369.643   10.802  359.822   16.861  376.481   14.069  174.713   4.1002  178.761   3.3437 -4.048355 5.290734 
1 1 1   10    4   42 o  144.822   2.6362  247.030   8.9857  234.454   13.827  256.225   11.823  140.998   4.1663  147.451   3.4066 -6.452469 5.381773 
1 1 1   10    4   43 o   74.589   3.5293   65.596   6.1959   70.625   9.5728   61.970   8.1281   77.124   5.3058   72.282   4.8050 4.841515 7.158199 
1 1 1   10    4   44 o   51.023   4.8218   31.042   5.7219   35.902   8.8696   27.577   7.4886   54.533   7.0771   47.721   6.8648 6.812363 9.859585 
1 1 1   10    4   45 o   47.405   5.9158   27.068   6.4569   45.111   11.616   18.999   7.7676   60.881   8.3242   39.091   8.6695 21.78982 12.01881 
1 1 1   10    4   46 o  188.506   2.6378  419.043   11.704  406.370   17.633  429.023   15.647  185.378   4.0412  190.591   3.4881 -5.213669 5.338408 
1 1 1   10    4   47 o   62.518   5.3298   46.794   7.7676   46.025   8.7437   49.675   16.918   61.838   6.0863   62.474   11.941 -0.6358528 13.40262 
1 1 1   10    4   48 o  113.632   3.8009  152.898   10.165  158.613   11.864  137.115   19.715  115.624   4.3596  106.240   7.9418 9.383621 9.059692 
1 1 1   10    4   49 f   31.546   8.7289   12.530   6.7004   13.901   8.5601   10.361   10.766   33.317   10.066   31.080   11.332 2.236822 15.15721 
1 1 1   10    4   50 o   39.554   7.7416   19.630   6.9491   17.197   8.9727   23.278   10.985   36.593   10.091   42.289   10.950 -5.696510 14.89073 
1 1 1   10    4   51 o   58.179   5.4376   40.916   7.3597   47.844   9.6157   31.118   11.436   62.570   6.6304   49.023   10.241 13.54710 12.20022 
1 1 1   10    4   52 o   66.714   5.0204   53.608   7.8254   52.438   10.221   55.266   12.164   65.385   6.7384   66.648   7.9085 -1.263657 10.38995 
1 1 1   10    5    0 o   35.988   10.384   18.605   7.6298   18.605   7.6298   18.605   7.6298   35.988   10.384   35.988   10.384 -0.000000 0.000000 
1 1 1   10    5    1 o  310.931   3.9009  1138.30   28.548  1126.12   48.796  1144.63   35.201  309.116   6.7068  311.756   4.7973 -2.639801 8.245923 
1 1 1   10    5    2 o  208.766   3.2854  513.080   16.143  540.456   28.765  500.493   19.505  214.188   5.7058  206.171   4.0194 8.016663 6.979425 
1 1 1   10    5    3 o  140.855   3.1093  233.559   10.308  243.142   12.826  216.082   17.322  143.705   3.7922  135.439   5.4337 8.265549 6.626163 
1 1 1   10    5    4 o  377.796   4.4264  1680.77   39.360  1689.90   48.540  1663.22   67.257  378.760   5.4449  375.587   7.6082 3.173523 9.355828 
1 1 1   10    5    5 o  212.524   2.8354  531.674   14.183  513.605   19.461  552.140   20.712  208.855   3.9590  216.546   4.0638 -7.690369 5.673464 
1 1 1   10    5    6 o  585.890   5.4385  4043.62   74.996  4107.60  108.438  3984.96  103.833  590.203   7.8061  581.357   7.5883 8.845703 10.88659 
1 1 1   10    5    7 o  291.839   3.2517  1002.66   22.336  971.214   30.505  1039.01   32.795  287.179   4.5131  297.026   4.6910 -9.846710 6.509467 
1 1 1   10    5    8 o  292.600   3.2629  1007.91   22.471  1007.71   31.760  1008.11   31.797  292.519   4.6130  292.577   4.6175 -0.5743408E-01 6.526940 
1 1 1   10    5    9 o  462.787   4.4693  2522.17   48.682  2496.24   67.947  2549.53   69.783  460.250   6.2724  465.126   6.3743 -4.876556 8.942852 
1 1 1   10    5   10 o  403.250   4.6673  1915.10   44.298  1815.17   72.335  1975.07   56.034  392.319   7.8337  409.429   5.8147 -17.10965 9.755857 
1 1 1   10    5   11 o  397.541   4.6137  1861.26   43.169  1749.11   69.676  1931.13   54.997  385.121   7.6867  404.848   5.7717 -19.72629 9.612351 
1 1 1   10    5   12 o  236.564   3.4361  658.867   19.132  656.795   34.025  659.826   23.136  236.082   6.1233  236.712   4.1526 -0.6305847 7.398607 
1 1 1   10    5   13 o  177.982   3.1322  372.928   13.121   0.0000   0.0000  372.928   13.121  ?   ?   177.982   3.1322 0.000000 3.132153 
1 1 1   10    5   14 o  278.387   3.2005  912.393   20.970  964.745   45.138  897.982   23.681  286.074   6.7037  276.164   3.6433 9.910706 7.629760 
1 1 1   10    5   15 o  125.827   2.8316  186.379   8.3859  143.344   17.181  199.837   9.6081  110.069   6.6634  130.286   3.1332 -20.21667 7.363316 
1 1 1   10    5   16 o  243.599   3.0197  698.594   17.313  760.483   38.316  682.715   19.408  253.998   6.4091  240.802   3.4243 13.19647 7.266540 
1 1 1   10    5   17 o  321.095   3.4752  1213.94   26.264  1223.56   54.143  1210.98   30.035  322.107   7.1416  320.678   3.9793 1.428436 8.175404 
1 1 1   10    5   18 o  210.663   2.8988  522.453   14.373  578.106   32.598  509.023   16.014  221.456   6.2541  207.928   3.2722 13.52788 7.058355 
1 1 1   10    5   19 o  280.858   3.2416  928.731   21.428  988.239   46.915  913.043   24.088  289.485   6.8856  278.458   3.6753 11.02646 7.805046 
1 1 1   10    5   20 o  263.039   3.1560  814.614   19.539  788.850   39.513  822.953   22.480  258.660   6.4903  264.364   3.6129 -5.703979 7.428154 
1 1 1   10    5   21 o   90.051   3.2942   95.479   6.9820  106.952   17.142   93.197   7.6449   94.887   7.7432   88.963   3.6510 5.924316 8.560754 
1 1 1   10    5   22 o  158.888   2.8568  297.211   10.684  259.557   22.451  308.234   12.147  148.367   6.4292  161.800   3.1897 -13.43311 7.176950 
1 1 1   10    5   23 o  127.094   3.3754  190.198   10.097  159.615   19.725  201.058   11.754  116.090   7.2553  130.663   3.8220 -14.57292 8.200450 
1 1 1   10    5   24 o  223.812   3.3864  589.828   17.839   0.0000   0.0000  589.828   17.839  ?   ?   223.812   3.3864 0.000000 3.386366 
1 1 1   10    5   25 o  280.030   3.7662  923.477   24.823   0.0000   0.0000  923.477   24.823  ?   ?   280.030   3.7662 0.000000 3.766221 
1 1 1   10    5   26 o  501.026   5.5463  2958.60   65.404  2927.86  113.360  2973.93   80.077  497.658   9.6780  502.139   6.7754 -4.480927 11.81395 
1 1 1   10    5   27 o  421.780   6.1165  2097.43   60.720  1963.74   78.832  2292.45   95.211  407.816   8.2129  440.445   9.1843 -32.62915 12.32083 
1 1 1   10    5   28 o  239.595   4.6400  676.308   26.166  693.010   38.445  661.892   35.715  242.389   6.7387  236.911   6.4051 5.478226 9.297050 
1 1 1   10    5   29 o   39.537   11.911   18.677   11.998   27.112   18.791   12.870   15.590   47.923   14.995   36.980   13.613 10.94261 20.25234 
1 1 1   10    5   30 o  665.770   8.7333  5238.79  136.852  5299.27  197.336  5182.76  189.951  668.078   12.550  660.847   12.212 7.230530 17.51091 
1 1 1   10    5   31 o  604.752   6.5514  4315.31   93.252  4351.56  164.334  4298.09  113.252  605.622   11.529  603.162   7.9775 2.460388 14.01964 
1 1 1   10    5   32 o  396.148   4.7666  1849.64   44.444  1845.18   77.915  1851.79   54.110  395.047   8.3796  396.234   5.8020 -1.186981 10.19222 
1 1 1   10    5   33 o  130.701   3.4624  201.207   10.651  207.202   14.897  194.938   15.235  132.584   4.7739  128.589   5.0338 3.995117 6.937490 
1 1 1   10    5   34 o  361.997   3.8811  1543.83   33.068  1529.52   46.312  1558.71   47.232  360.124   5.4638  363.535   5.5201 -3.411499 7.766850 
1 1 1   10    5   35 o  364.727   3.9137  1567.24   33.597  1524.17   46.145  1615.82   49.012  359.493   5.4537  370.117   5.6262 -10.62445 7.835637 
1 1 1   10    5   36 f  318.781   4.1508  1197.38   31.143  1186.57   52.218  1203.35   38.799  316.979   6.9991  319.467   5.1600 -2.488098 8.695592 
1 1 1   10    5   37 f  193.885   3.8774  442.871   17.694  412.303   32.694  455.533   21.042  186.804   7.4360  196.598   4.5475 -9.793671 8.716315 
1 1 1   10    5   38 o  310.361   3.1474  1134.43   22.991  1155.99   38.226  1122.21   28.779  313.092   5.1872  308.616   3.9619 4.476227 6.527197 
1 1 1   10    5   39 o  171.637   2.4356  346.863   9.8393  350.100   14.537  344.126   13.366  172.385   3.5828  170.921   3.3226 1.463898 4.886309 
1 1 1   10    5   40 o  206.343   2.4726  501.374   12.009  505.753   17.535  497.506   16.479  207.172   3.5961  205.489   3.4073 1.682541 4.953900 
1 1 1   10    5   41 o  191.436   2.4410  431.597   10.998  416.166   15.638  446.704   15.472  187.908   3.5357  194.693   3.3764 -6.785400 4.888908 
1 1 1   10    5   42 f  122.995   2.5758  178.207   7.4567  192.967   11.108  166.100   10.060  127.920   3.6894  118.687   3.6013 9.233253 5.155683 
1 1 1   10    5   43 o   36.870   6.6622   16.615   5.5686   9.9788   9.5373   20.048   6.8592   30.546   10.720   40.439   7.4821 -9.893095 13.07325 
1 1 1   10    5   44 o   46.652   4.8884   26.032   5.2879   28.467   7.7317   23.892   7.2482   48.429   6.9850   44.242   7.2088 4.186638 10.03778 
1 1 1   10    5   45 o  177.474   2.6101  371.400   10.903  374.171   16.743  369.361   14.366  177.898   3.9987  176.855   3.4512 1.042877 5.282097 
1 1 1   10    5   46 o   10.169   5.1028 -15.5163   5.3219 -10.7922   7.0634 -21.7194   8.0939   14.416   6.9534   12.896   6.4450 1.519477 9.480914 
1 1 1   10    5   47 o  150.173   2.9209  266.372   10.324  270.556   14.193  261.670   15.046  151.109   3.9905  148.524   4.3040 2.584457 5.869295 
1 1 1   10    5   48 o  113.655   2.8945  152.654   7.7430  152.629   11.447  152.676   10.513  113.363   4.2900  113.462   3.9368 -0.9909058E-01 5.822573 
1 1 1   10    5   49 o   37.727   6.9222   17.706   5.9203   18.326   8.5731   17.141   8.1855   37.770   9.6179   36.569   9.4442 1.201595 13.47950 
1 1 1   10    5   50 o   76.705   3.7845   69.882   6.8324   84.648   10.413   58.718   9.0541   83.895   5.3006   69.734   5.5626 14.16033 7.683714 
1 1 1   10    5   51 o   82.510   3.7980   80.959   7.3757   99.876   11.381   67.260   9.6849   91.039   5.3346   74.573   5.5577 16.46574 7.703642 
1 1 1   10    6    0 o  114.142   5.8969  154.615   15.746  154.615   15.746  154.615   15.746  114.142   5.8969  114.142   5.8969 0.000000 0.000000 
1 1 1   10    6    1 o  114.948   6.0849  156.142   16.404  156.142   16.404   0.0000   0.0000  114.948   6.0849  ?   ?  0.000000 6.084867 
1 1 1   10    6    2 o  374.006   4.4082  1647.34   38.805  1686.81   48.840  1579.76   63.905  378.386   5.4839  366.015   7.4180 12.37097 9.224978 
1 1 1   10    6    3 o  238.835   4.2094  671.730   23.663  671.730   23.663   0.0000   0.0000  238.835   4.2094  ?   ?  0.000000 4.209378 
1 1 1   10    6    4 o  120.508   2.7929  170.952   7.9218  190.933   11.642  153.725   10.810  127.339   3.8845  114.257   4.0198 13.08168 5.589966 
1 1 1   10    6    5 o  559.379   5.2305  3686.15   68.864  3579.35   93.354  3813.64  101.996  550.964   7.1989  568.643   7.6207 -17.67932 10.48329 
1 1 1   10    6    6 o  205.483   2.7993  497.047   13.539  509.787   19.470  485.121   18.839  208.069   3.9757  202.973   3.9433 5.095261 5.599660 
1 1 1   10    6    7 o  382.723   4.4843  1725.12   40.394  1841.69   75.920  1679.09   47.708  395.091   8.1642  377.519   5.3692 17.57184 9.771461 
1 1 1   10    6    8 o  230.542   3.4000  625.767   18.449  647.377   33.556  616.405   22.087  234.373   6.0830  228.788   4.1017 5.585526 7.336710 
1 1 1   10    6    9 o  320.470   3.9968  1209.38   30.147  1141.86   49.502  1249.19   38.008  311.213   6.7580  325.646   4.9589 -14.43301 8.382218 
1 1 1   10    6   10 o  313.467   3.4209  1156.92   25.240  1296.96   57.368  1123.31   28.106  331.616   7.3500  308.859   3.8663 22.75665 8.304843 
1 1 1   10    6   11 o  346.178   3.6320  1411.07   29.594  1480.59   63.131  1391.50   33.503  354.284   7.5709  343.741   4.1410 10.54303 8.629346 
1 1 1   10    6   12 o  491.006   4.6985  2839.82   54.299  2750.90  104.637  2872.59   63.521  482.626   9.2114  493.751   5.4659 -11.12433 10.71105 
1 1 1   10    6   13 o  269.506   3.1538  855.142   20.006  987.356   46.679  825.393   22.142  289.364   6.8538  264.762   3.5532 24.60181 7.720066 
1 1 1   10    6   14 o  414.257   4.1245  2021.06   40.215  2098.41   85.036  1998.78   45.641  421.591   8.5697  411.921   4.7076 9.670166 9.777536 
1 1 1   10    6   15 o  196.029   2.8531  452.391   13.164  429.676   26.863  459.570   15.101  190.926   5.9777  197.567   3.2475 -6.641251 6.802896 
1 1 1   10    6   16 o  300.676   3.3844  1064.49   23.951  964.074   44.161  1106.34   28.509  285.935   6.5618  306.500   3.9518 -20.56461 7.659919 
1 1 1   10    6   17 o  208.620   2.9196  512.395   14.336  557.290   31.903  501.035   16.048  217.413   6.2344  206.283   3.3052 11.12920 7.056366 
1 1 1   10    6   18 o  214.175   2.9391  540.053   14.816  626.399   34.366  520.340   16.420  230.486   6.3349  210.218   3.3187 20.26857 7.151533 
1 1 1   10    6   19 o  212.492   4.3143  531.866   21.578  564.089   32.405  506.197   28.922  218.720   6.2947  207.215   5.9301 11.50439 8.648055 
1 1 1   10    6   20 o  280.439   3.2621  926.036   21.532  954.455   45.636  917.898   24.421  284.451   6.8164  279.181   3.7165 5.269196 7.763761 
1 1 1   10    6   21 o  350.156   3.7046  1443.94   30.532  1323.91   56.601  1493.20   36.260  334.960   7.1793  356.033   4.3270 -21.07318 8.382479 
1 1 1   10    6   22 o  311.643   4.9316  1144.42   36.174   0.0000   0.0000  1144.42   36.174  ?   ?   311.643   4.9316 0.000000 4.931643 
1 1 1   10    6   23 o  274.768   4.6630  889.502   30.157   0.0000   0.0000  889.502   30.157  ?   ?   274.768   4.6630 0.000000 4.663040 
1 1 1   10    6   24 o  405.229   8.3680  1939.65   79.813  1939.65   79.813   0.0000   0.0000  405.229   8.3680  ?   ?  0.000000 8.368047 
1 1 1   10    6   25 o  467.585   9.2635  2584.67  101.949  2584.67  101.949   0.0000   0.0000  467.585   9.2635  ?   ?  0.000000 9.263481 
1 1 1   10    6   26 o  108.909   5.3466  139.800   13.705  128.523   20.347  149.166   18.542  103.973   8.3860  112.213   7.0565 -8.240425 10.95987 
1 1 1   10    6   27 o  283.944   3.9444  949.638   26.361  926.768   45.667  961.066   32.283  280.253   6.9233  285.588   4.8026 -5.335724 8.425964 
1 1 1   10    6   28 f  431.587   5.0220  2195.29   51.014  2088.39   83.712  2258.43   64.341  420.382   8.4605  437.575   6.2473 -17.19278 10.51707 
1 1 1   10    6   29 o  383.028   4.6345  1728.85   41.781  1735.11   51.153  1716.30   72.419  383.595   5.6657  381.120   8.0732 2.474976 9.862856 
1 1 1   10    6   30 o  221.577   3.1826  578.181   16.598  572.423   23.106  584.319   23.858  220.399   4.4542  222.671   4.5522 -2.271835 6.368902 
1 1 1   10    6   31 o  145.932   3.3101  250.820   11.370  252.056   15.887  249.522   16.278  146.236   4.6157  145.492   4.7536 0.7437439 6.625809 
1 1 1   10    6   32 o  188.904   3.1643  420.275   14.069  395.721   19.152  449.054   20.735  183.235   4.4409  195.188   4.5135 -11.95259 6.331889 
1 1 1   10    6   33 o  218.298   3.2006  561.263   16.445  542.292   22.640  582.450   23.927  214.494   4.4845  222.287   4.5732 -7.793015 6.405043 
1 1 1   10    6   34 o  232.126   3.2533  634.637   17.774  610.382   24.546  661.377   25.772  227.553   4.5830  236.865   4.6228 -9.311432 6.509505 
1 1 1   10    6   35 o  113.417   4.5903  151.628   12.254  121.572   23.099  163.399   14.455  100.787   9.8636  117.709   5.2176 -16.92120 11.15855 
1 1 1   10    6   36 o  237.292   3.7040  663.355   20.687  655.374   34.286  667.924   25.942  235.635   6.1820  238.036   4.6303 -2.400909 7.723805 
1 1 1   10    6   37 o  312.210   3.6023  1148.35   26.471  1148.14   37.669  1148.56   37.207  312.010   5.1295  312.075   5.0655 -0.6484985E-01 7.209078 
1 1 1   10    6   38 o   70.538   4.9920   58.980   8.2344   47.221   11.565   71.070   11.727   62.659   8.0264   77.291   6.5068 -14.63283 10.33253 
1 1 1   10    6   39 o  100.818   3.8376  119.804   9.1064  123.625   13.008  116.132   12.752  102.191   5.4278   99.029   5.4926 3.161774 7.722013 
1 1 1   10    6   40 o   38.775   5.5117   18.114   4.8886   23.807   7.5585   14.021   6.4096   44.213   7.5334   33.706   8.1654 10.50703 11.10976 
1 1 1   10    6   41 o  116.514   2.5729  159.927   7.0559  160.383   10.417  159.540   9.5915  116.609   3.7953  116.321   3.5033 0.2874680 5.165043 
1 1 1   10    6   42 o  128.790   2.4639  195.430   7.4690  181.541   10.644  208.901   10.483  124.043   3.6459  133.089   3.3465 -9.046150 4.948895 
1 1 1   10    6   43 o   39.673   5.4815   19.003   4.9818   24.105   7.7659   15.435   6.4941   44.324   7.7248   35.260   8.0076 9.064022 11.12626 
1 1 1   10    6   44 o   62.621   3.7930   46.515   5.5641   56.340   8.6201   39.497   7.2850   68.690   5.3746   57.426   5.4554 11.26483 7.658149 
1 1 1   10    6   45 o   37.152   6.5227   16.961   5.4956   19.247   7.3549   14.071   8.2691   39.258   8.2232   33.629   9.8287 5.629433 12.81498 
1 1 1   10    6   46 o   50.196   4.9244   30.249   5.7429   38.253   7.6517   19.923   8.6906   56.295   5.8608   39.609   9.4533 16.68581 11.12265 
1 1 1   10    6   47 o   85.852   3.1512   87.190   6.3675   92.001   9.2638   82.880   8.7668   87.843   4.4956   83.367   4.4844 4.476784 6.349840 
1 1 1   10    6   48 o   60.929   4.0586   44.306   5.7870   52.611   8.3929   36.780   7.9899   66.068   5.4458   54.927   6.2938 11.14051 8.322827 
1 1 1   10    6   49 o   79.650   3.5590   75.299   6.6721   68.567   8.9773   83.607   9.9726   75.513   5.0805   83.408   5.1044 -7.894821 7.201874 
1 1 1   10    6   50 o   65.756   4.2457   51.788   6.5359   54.115   9.0342   49.232   9.4674   66.726   5.8104   63.393   6.4343 3.332344 8.669566 
1 1 1   10    7    0 o  355.340   5.2130  1487.51   43.578  1487.51   43.578  1487.51   43.578  355.340   5.2130  355.340   5.2130 0.000000 0.000000 
1 1 1   10    7    1 o  172.031   3.1464  348.431   12.740  312.379   20.602  370.752   16.211  162.821   5.3759  177.436   3.8816 -14.61491 6.630836 
1 1 1   10    7    2 f  366.625   3.7663  1582.81   32.500  1555.46   45.051  1612.50   46.931  363.335   5.2681  369.928   5.3901 -6.592255 7.536953 
1 1 1   10    7    3 o  424.204   5.9144  2120.96   59.052   0.0000   0.0000  2120.96   59.052  ?   ?   424.204   5.9144 0.000000 5.914437 
1 1 1   10    7    4 o   79.901   3.9229   75.183   7.3774   67.207   13.519   78.565   8.8039   75.072   7.7631   81.538   4.6062 -6.466064 9.026768 
1 1 1   10    7    5 o  350.700   5.1996  1449.14   42.919  1412.43   59.032  1490.31   62.511  346.033   7.2481  355.419   7.4725 -9.386383 10.41028 
1 1 1   10    7    6 o  178.381   3.2029  374.641   13.448  403.446   24.808  362.654   16.003  185.020   5.6967  175.486   3.8744 9.534134 6.889346 
1 1 1   10    7    7 o  353.772   4.2663  1474.09   35.524  1515.17   63.664  1455.51   42.808  358.353   7.5481  351.468   5.1748 6.884979 9.151653 
1 1 1   10    7    8 o  411.162   4.0939  1991.03   39.618  1970.16   78.686  1998.12   45.855  408.530   8.1833  411.840   4.7305 -3.310455 9.452192 
1 1 1   10    7    9 o  225.339   2.9169  597.810   15.471  580.837   31.094  603.394   17.835  221.978   5.9514  226.375   3.3473 -4.397202 6.828123 
1 1 1   10    7   10 o  255.844   3.0750  770.658   18.517  804.759   39.190  760.858   21.010  261.250   6.3734  254.195   3.5116 7.054916 7.276809 
1 1 1   10    7   11 o  152.239   2.7758  272.855   9.9462  334.175   22.864  258.543   11.046  168.376   5.7694  148.184   3.1671 20.19109 6.581553 
1 1 1   10    7   12 o  197.247   2.8594  458.051   13.275  429.080   26.589  467.670   15.321  190.781   5.9213  199.295   3.2663 -8.514252 6.762433 
1 1 1   10    7   13 o  132.949   2.8650  208.097   8.9653  201.580   19.601  209.820   10.082  130.744   6.3696  133.491   3.2087 -2.747208 7.132172 
1 1 1   10    7   14 o  453.371   4.4341  2421.39   47.315  2351.28   91.839  2446.72   55.206  446.107   8.7466  455.656   5.1476 -9.549438 10.14892 
1 1 1   10    7   15 o  423.755   4.2236  2115.22   42.125  1942.53   76.223  2191.15   50.545  405.599   7.9844  431.215   4.9801 -25.61649 9.410206 
1 1 1   10    7   16 o  122.355   3.0220  176.269   8.7030  186.272   19.753  173.859   9.6947  125.479   6.7126  121.508   3.3899 3.971123 7.519969 
1 1 1   10    7   17 o  239.403   3.0513  674.839   17.193  740.482   38.373  658.350   19.232  250.549   6.5070  236.443   3.4558 14.10547 7.367776 
1 1 1   10    7   18 o  272.715   3.7703  875.951   24.201  841.295   40.964  894.532   29.995  267.054   6.5171  275.536   4.6251 -8.482788 7.991491 
1 1 1   10    7   19 o  206.169   3.5008  500.573   16.988  445.571   27.944  532.815   21.395  194.374   6.1081  212.669   4.2743 -18.29465 7.455077 
1 1 1   10    7   20 o  239.770   4.4000  677.317   24.831   0.0000   0.0000  677.317   24.831  ?   ?   239.770   4.4000 0.000000 4.400031 
1 1 1   10    7   21 o   86.353   7.6025   88.726   15.294   0.0000   0.0000   88.726   15.294  ?   ?    86.353   7.6025 0.000000 7.602506 
1 1 1   10    7   22 o  239.492   6.4466  676.629   36.339  676.629   36.339   0.0000   0.0000  239.492   6.4466  ?   ?  0.000000 6.446623 
1 1 1   10    7   23 o  184.378   6.3859  401.022   27.713  401.022   27.713   0.0000   0.0000  184.378   6.3859  ?   ?  0.000000 6.385947 
1 1 1   10    7   24 o  220.170   3.6219  570.910   18.769  603.665   34.607  557.260   22.340  226.204   6.5001  217.484   4.3642 8.719971 7.829241 
1 1 1   10    7   25 o  111.472   4.2344  146.391   11.110  110.922   19.785  162.726   13.426   96.462   8.8115  117.506   4.8545 -21.04398 10.06023 
1 1 1   10    7   26 o  113.708   3.5522  152.281   9.5067  150.208   13.337  154.421   13.554  112.888   5.0197  114.459   5.0313 -1.571678 7.107133 
1 1 1   10    7   27 o  304.047   3.5055  1088.81   25.087  1077.97   35.037  1100.21   35.936  302.412   4.9224  305.507   4.9977 -3.095367 7.014739 
1 1 1   10    7   28 o  188.802   3.7245  419.909   16.551  432.107   30.190  414.668   19.790  191.315   6.7045  187.579   4.4825 3.736191 8.064919 
1 1 1   10    7   29 o  156.163   3.3141  287.235   12.181  309.319   17.560  266.751   16.912  161.992   4.6057  150.424   4.7768 11.56825 6.635476 
1 1 1   10    7   30 o  273.976   3.3937  884.203   21.885  861.102   30.183  909.806   31.777  270.252   4.7452  277.777   4.8603 -7.524994 6.792629 
1 1 1   10    7   31 o  130.035   3.4538  199.195   10.571  177.584   14.264  225.521   15.743  122.713   4.9386  138.294   4.8367 -15.58031 6.912594 
1 1 1   10    7   32 o  235.541   3.2548  653.508   18.044  618.130   24.264  697.277   26.989  228.981   4.5021  243.178   4.7154 -14.19739 6.519537 
1 1 1   10    7   33 o  106.109   3.9691  132.684   9.9127  124.930   13.248  142.546   14.941  102.752   5.4980  109.744   5.8050 -6.992279 7.995360 
1 1 1   10    7   34 o  423.817   4.3023  2117.19   42.917  2076.51   59.275  2162.01   62.219  419.412   6.0046  427.922   6.1775 -8.509766 8.614928 
1 1 1   10    7   35 o  476.114   4.6854  2672.78   52.506  2591.99   71.387  2767.98   77.497  468.460   6.4744  484.011   6.8028 -15.55148 9.391231 
1 1 1   10    7   36 o  371.233   3.9682  1624.19   34.673  1613.82   48.945  1634.63   49.125  369.777   5.6237  372.157   5.6083 -2.379456 7.942250 
1 1 1   10    7   37 o  211.072   3.2202  524.848   15.998  510.001   22.124  541.121   23.161  207.959   4.5199  214.202   4.5939 -6.243469 6.444659 
1 1 1   10    7   38 o  145.214   3.3394  248.488   11.414  249.403   16.124  247.568   16.159  145.387   4.7119  144.849   4.7397 0.5381470 6.683315 
1 1 1   10    7   39 o  125.768   3.4628  186.464   10.251  185.068   14.481  187.866   14.512  125.189   4.9147  126.134   4.8882 -0.9449844 6.931659 
1 1 1   10    7   40 o  162.558   3.1725  311.520   12.138  313.112   17.289  309.973   17.046  162.828   4.5111  162.015   4.4702 0.8129730 6.350808 
1 1 1   10    7   41 o  156.557   3.2171  289.076   11.855  299.176   17.058  279.643   16.486  159.094   4.5555  153.813   4.5538 5.281006 6.441285 
1 1 1   10    7   42 o   47.948   4.4357   27.425   4.9491   25.170   7.5076   29.157   6.5817   45.389   7.2731   49.229   5.7910 -3.839668 9.297004 
1 1 1   10    7   43 o   81.886   3.1107   79.160   5.9954   91.753   9.1135   69.551   7.9606   88.021   4.3990   76.505   4.4400 11.51668 6.250173 
1 1 1   10    7   44 o   54.470   4.2219   35.372   5.3704   39.126   7.1449   30.497   8.1422   57.086   5.3811   49.930   7.1310 7.156364 8.933469 
1 1 1   10    7   45 o  132.130   2.5112  206.079   7.8097  223.630   11.525  191.175   10.620  137.432   3.5629  127.071   3.5508 10.36084 5.030144 
1 1 1   10    7   46 o   15.868   6.9549  -0.9896   4.9689  -1.8338   7.0240  -0.1439   7.0302   18.487   8.1791   19.584   8.4297 -1.096527 11.74557 
1 1 1   10    7   47 o   46.016   5.3083   25.688   5.6438   19.387   7.9053   32.238   8.0602   38.908   8.8342   51.153   6.8681 -12.24515 11.18987 
1 1 1   10    7   48 o   29.080   8.3746   10.728   6.0432   16.200   10.142   7.7167   7.5248   35.379   11.008   26.405   9.4960 8.974033 14.53759 
1 1 1   10    7   49 o   23.078   8.4947   5.5514   6.0704   10.096   10.142   3.0145   7.5775   29.911   10.985   22.317   9.1136 7.594019 14.27304 
1 1 1   10    7   50 o   30.175   7.7849   11.726   5.5656   15.406   8.0734   8.3924   7.6831   34.202   9.6236   26.925   9.6046 7.276751 13.59644 
1 1 1   10    8    0 f  525.141   9.9592  3254.52  122.997  3254.52  122.997  3254.52  122.997  525.141   9.9592  525.141   9.9592 -0.000000 0.000000 
1 1 1   10    8    1 o  253.826   6.1397  759.726   36.680   0.0000   0.0000  759.726   36.680  ?   ?   253.826   6.1397 0.000000 6.139707 
1 1 1   10    8    2 o  257.822   3.0944  782.670   18.778  829.294   39.580  769.128   21.332  265.175   6.3416  255.562   3.5463 9.613083 7.265875 
1 1 1   10    8    3 o  311.951   3.4024  1145.93   24.981  1162.41   50.907  1140.70   28.671  313.886   6.8906  311.207   3.9142 2.678741 7.924765 
1 1 1   10    8    4 o  277.337   3.1945  905.668   20.852  926.054   42.891  899.359   23.862  280.199   6.5036  276.345   3.6687 3.854614 7.466987 
1 1 1   10    8    5 o   85.623   3.2609   86.328   6.5716   67.666   13.277   92.383   7.5630   75.332   7.5919   88.569   3.6280 -13.23743 8.414174 
1 1 1   10    8    6 o  284.880   3.2437  955.630   21.749  984.734   45.167  946.845   24.816  288.920   6.6420  283.542   3.7184 5.378540 7.612032 
1 1 1   10    8    7 o  135.937   3.1724  217.586   10.150   0.0000   0.0000  217.586   10.150  ?   ?   135.937   3.1724 0.000000 3.172400 
1 1 1   10    8    8 o  118.162   2.8826  164.391   8.0169  168.461   17.249  163.269   9.0543  119.359   6.1609  117.751   3.2670 1.608238 6.973475 
1 1 1   10    8    9 o  142.930   2.8108  240.522   9.4558  277.480   21.200  231.344   10.565  153.403   5.8717  140.167   3.2024 13.23636 6.688180 
1 1 1   10    8   10 f  299.546   3.9049  1056.88   27.531  1034.29   46.886  1068.77   34.011  296.072   6.7283  301.159   4.7982 -5.087067 8.263920 
1 1 1   10    8   11 o   94.902   3.8962  106.085   8.7028  160.438   17.367   87.859   10.057  116.450   6.3603   86.198   4.9781 30.25172 8.076796 
1 1 1   10    8   12 o  360.267   4.3686  1529.18   37.043  1556.09   65.839  1516.72   44.809  362.987   7.7063  358.698   5.3074 4.289032 9.357148 
1 1 1   10    8   13 o   22.809   8.2713   5.0402   5.7247   13.741   13.439   3.1115   6.3275   36.224   12.725   21.593   8.4931 14.63095 15.29895 
1 1 1   10    8   14 o  288.072   3.8658  977.506   26.211  918.223   43.077  1012.36   33.028  278.958   6.5609  293.090   4.7879 -14.13196 8.122129 
1 1 1   10    8   15 o  231.700   3.5554  632.285   19.389  572.050   31.644  668.492   24.534  220.217   6.1052  238.193   4.3762 -17.97607 7.511609 
1 1 1   10    8   16 o  101.350   4.0164  121.007   9.5809  123.956   17.062  119.649   11.579  102.218   7.1366  100.755   4.8826 1.462830 8.646982 
1 1 1   10    8   17 o  583.904   7.7550  4027.84  106.578   0.0000   0.0000  4027.84  106.578  ?   ?   583.904   7.7550 0.000000 7.754989 
1 1 1   10    8   18 o  158.783   5.8441  297.362   21.841   0.0000   0.0000  297.362   21.841  ?   ?   158.783   5.8441 0.000000 5.844051 
1 1 1   10    8   19 o  237.554   6.1635  665.756   34.461  665.756   34.461   0.0000   0.0000  237.554   6.1635  ?   ?  0.000000 6.163478 
1 1 1   10    8   20 o  222.074   4.4245  581.123   23.126  590.358   33.570  572.782   31.905  223.678   6.3766  220.344   6.1519 3.334549 8.860373 
1 1 1   10    8   21 o  159.001   3.6158  297.773   13.532  325.370   24.927  286.242   16.112  166.056   6.3778  155.860   4.3922 10.19572 7.743843 
1 1 1   10    8   22 o  368.155   3.8753  1596.64   33.580  1584.46   47.113  1609.22   47.876  366.569   5.4606  369.416   5.5062 -2.847534 7.754760 
1 1 1   10    8   23 o   52.568   6.0650   33.032   7.3665   32.122   10.347   33.968   10.490   51.387   8.8756   52.902   8.7295 -1.515228 12.44915 
1 1 1   10    8   24 o  213.849   3.1145  538.549   15.676  529.671   21.877  547.918   22.474  212.009   4.3842  215.626   4.4283 -3.617828 6.231468 
1 1 1   10    8   25 o  119.526   3.4922  168.277   9.8245  198.477   14.324  141.450   13.500  129.762   4.6900  109.524   5.2371 20.23837 7.030150 
1 1 1   10    8   26 o  108.230   4.3325  138.053   11.037  117.521   12.929  193.191   21.188   99.660   5.5337  127.683   7.0779 -28.02358 8.984326 
1 1 1   10    8   27 o  169.791   3.1949  339.559   12.768  328.895   17.701  351.124   18.434  167.033   4.5024  172.583   4.5381 -5.550186 6.392696 
1 1 1   10    8   28 o  143.273   3.3590  241.817   11.327  259.148   16.187  225.186   15.857  148.251   4.6389  138.182   4.8754 10.06941 6.729748 
1 1 1   10    8   29 o  168.410   3.2426  334.105   12.853  307.193   17.627  364.658   18.782  161.402   4.6400  175.859   4.5376 -14.45734 6.489936 
1 1 1   10    8   30 f  173.661   3.7870  355.404   15.479  370.897   28.176  348.707   18.525  177.137   6.7582  171.962   4.5770 5.175247 8.162233 
1 1 1   10    8   31 o  185.467   3.2135  405.215   14.028  389.247   19.441  422.558   20.261  181.684   4.5464  189.298   4.5474 -7.614502 6.430266 
1 1 1   10    8   32 o  284.852   3.9732  956.350   26.638  933.529   32.046  1007.38   47.919  281.329   4.8397  291.890   6.9750 -10.56058 8.489582 
1 1 1   10    8   33 o  172.757   3.8194  351.716   15.530  349.071   18.607  357.792   28.198  172.052   4.5947  173.970   6.8866 -1.917847 8.278665 
1 1 1   10    8   34 o   56.442   6.3835   38.117   8.3313   36.210   11.158   40.520   12.524   54.550   9.0048   57.673   9.5614 -3.123363 13.13422 
1 1 1   10    8   35 o   49.032   7.1722   29.038   8.0324   33.031   10.656   23.782   12.224   52.026   9.0292   43.869   11.645 8.157230 14.73542 
1 1 1   10    8   36 o   89.657   4.4200   94.815   9.3272   92.414   12.830   97.507   13.584   88.199   6.2201   90.582   6.4129 -2.383690 8.933900 
1 1 1   10    8   37 o  108.812   3.7456  139.606   9.5927  128.498   13.077  152.548   14.115  104.153   5.3524  113.636   5.2775 -9.482864 7.516620 
1 1 1   10    8   38 o   98.978   3.9012  115.580   9.0883  107.325   12.546  124.695   13.183   95.085   5.6310  102.538   5.4823 -7.452583 7.858988 
1 1 1   10    8   39 o  130.832   3.3142  201.883   10.206  194.993   14.467  208.709   14.399  128.427   4.7860  132.890   4.6037 -4.462616 6.640778 
1 1 1   10    8   40 o   62.248   5.7588   46.351   8.3416   66.269   13.242   33.247   10.741   74.124   7.7025   51.909   9.1242 22.21554 11.94064 
1 1 1   10    8   41 o   82.988   4.5173   81.785   8.7902   80.045   13.396   83.100   11.649   81.574   7.0464   83.377   5.9755 -1.802994 9.238949 
1 1 1   10    8   42 o   64.048   6.2693   49.425   9.3297   46.967   10.736   57.004   18.854   62.110   7.4959   66.791   12.452 -4.681042 14.53370 
1 1 1   10    8   43 o   35.888   10.614   16.245   9.5933   16.245   9.5933   0.0000   0.0000   35.888   10.614  ?   ?  0.000000 10.61425 
1 1 1   10    8   44 o   53.806   4.5538   34.690   5.7129   39.340   9.0822   31.646   7.3488   56.690   6.9525   50.961   6.2582 5.728725 9.354253 
1 1 1   10    8   45 o   42.494   5.4728   21.989   5.3464   17.236   8.9807   24.598   6.6541   36.507   10.107   44.690   6.5179 -8.183586 12.02643 
1 1 1   10    8   46 o   29.391   7.2130   10.949   4.9525   14.229   7.1802   7.9726   6.8399   33.241   8.9698   26.237   9.0860 7.003721 12.76762 
1 1 1   10    8   47 o   23.614   7.7634   6.6874   4.9931   13.741   7.3699   0.7027   6.7885   32.567   9.2058   19.679   8.3720 12.88774 12.44331 
1 1 1   10    8   48 o   24.264   7.7908   7.2301   5.0444   9.7281   7.4711   5.1372   6.8385   28.144   9.5024   23.268   8.9179 4.876324 13.03172 
1 1 1   10    8   49 o   35.112   6.8814   15.670   5.4836   13.729   7.8959   17.477   7.6213   32.273   9.6491   36.397   8.9571 -4.124149 13.16568 
1 1 1   10    9    0 o   18.274   10.524   4.9041   7.2676   4.9041   7.2676   4.9041   7.2676   18.274   10.524   18.274   10.524 0.000000 0.000000 
1 1 1   10    9    1 o  258.869   4.3932  789.636   26.767   0.0000   0.0000  789.636   26.767  ?   ?   258.869   4.3932 0.000000 4.393203 
1 1 1   10    9    2 o  164.052   2.8058  316.888   10.834  309.306   15.107  324.917   15.545  162.036   3.9611  166.074   3.9769 -4.037994 5.613056 
1 1 1   10    9    3 o  324.719   4.0546  1242.24   30.988  1217.78   52.652  1255.20   38.330  321.165   6.9653  326.318   4.9906 -5.153198 8.568631 
1 1 1   10    9    4 o  264.880   3.6386  826.416   22.684  822.461   39.357  828.384   27.759  264.010   6.3337  265.138   4.4482 -1.128174 7.739645 
1 1 1   10    9    5 o  132.651   3.3348  207.234   10.412  211.773   19.006  205.288   12.445  133.982   6.0268  132.005   4.0056 1.977600 7.236521 
1 1 1   10    9    6 o   63.427   4.8986   47.702   7.2563   59.258   13.831   43.314   8.5236   70.278   8.5369   60.287   6.0905 9.991329 10.48673 
1 1 1   10    9    7 o  197.454   3.2948  459.166   15.312   0.0000   0.0000  459.166   15.312  ?   ?   197.454   3.2948 0.000000 3.294806 
1 1 1   10    9    8 o  318.007   3.4850  1191.12   26.085  1129.47   49.790  1214.44   30.624  309.298   6.8393  321.058   4.0526 -11.75931 7.949845 
1 1 1   10    9    9 o  335.499   4.1459  1326.24   32.738   0.0000   0.0000  1326.24   32.738  ?   ?   335.499   4.1459 0.000000 4.145865 
1 1 1   10    9   10 o  472.206   4.5820  2628.00   50.925  2678.28  104.777  2612.44   58.271  475.585   9.3604  470.696   5.2597 4.888519 10.73690 
1 1 1   10    9   11 o  176.755   3.4079  367.979   14.178  359.851   25.010  371.828   17.210  174.634   6.0848  177.644   4.1161 -3.009857 7.346244 
1 1 1   10    9   12 o  326.436   4.1224  1255.58   31.674  1237.98   54.470  1264.57   38.932  323.741   7.1485  327.502   5.0507 -3.760956 8.752766 
1 1 1   10    9   13 f  184.042   3.4307  398.953   14.861  413.385   26.648  392.438   17.904  187.172   6.0489  182.496   4.1681 4.676514 7.345904 
1 1 1   10    9   14 o  295.497   6.7580  1031.04   47.002   0.0000   0.0000  1031.04   47.002  ?   ?   295.497   6.7580 0.000000 6.758026 
1 1 1   10    9   15 o  103.105   6.5746  126.009   15.872   0.0000   0.0000  126.009   15.872  ?   ?   103.105   6.5746 0.000000 6.574609 
1 1 1   10    9   16 o   98.041   7.9698  114.392   18.232   0.0000   0.0000  114.392   18.232  ?   ?    98.041   7.9698 0.000000 7.969844 
1 1 1   10    9   17 o  306.693   4.9472  1108.96   35.711  1069.46   48.859  1154.26   52.326  300.923   6.8983  312.592   7.1121 -11.66846 9.907990 
1 1 1   10    9   18 o  130.456   4.5786  200.598   14.059   0.0000   0.0000  200.598   14.059  ?   ?   130.456   4.5786 0.000000 4.578551 
1 1 1   10    9   19 o  166.878   3.5324  328.032   13.874  326.691   16.794  330.917   24.625  166.499   4.2854  167.443   6.2483 -0.9442139 7.576634 
1 1 1   10    9   20 o  179.102   3.0322  377.765   12.782  372.620   17.910  383.108   18.249  177.817   4.2794  180.301   4.3002 -2.483871 6.066664 
1 1 1   10    9   21 o  103.822   3.5739  126.976   8.7334  138.477   12.562  116.217   12.150  108.373   4.9246   99.132   5.2260 9.240562 7.180728 
1 1 1   10    9   22 o  230.968   3.1567  628.303   17.160  585.910   22.923  682.347   25.882  222.959   4.3682  240.591   4.5706 -17.63263 6.322362 
1 1 1   10    9   23 o   75.688   4.6257   67.789   8.2009   67.458   11.465   68.136   11.736   75.296   6.5339   75.660   6.6579 -0.3647156 9.328426 
1 1 1   10    9   24 o   66.753   5.0988   52.865   7.9503   44.286   11.289   61.307   11.198   60.639   8.1131   71.723   6.7116 -11.08437 10.52938 
1 1 1   10    9   25 o  108.768   3.7242  139.410   9.5340  121.061   13.247  159.132   13.733  101.121   5.5873  116.145   5.0236 -15.02319 7.513629 
1 1 1   10    9   26 o   63.954   5.4773   48.632   8.1653   68.835   11.746   29.742   11.358   76.025   6.6309   49.130   10.158 26.89465 12.13069 
1 1 1   10    9   27 o  214.424   3.1862  541.666   16.080  557.857   23.201  526.700   22.307  217.484   4.5325  211.329   4.4847 6.155930 6.376182 
1 1 1   10    9   28 o  116.969   3.6108  161.243   9.9408  171.947   14.249  151.092   13.875  120.709   5.0153  113.140   5.2105 7.569031 7.232047 
1 1 1   10    9   29 o   79.810   4.6076   75.387   8.6185   56.418   12.156   94.561   12.221   68.597   7.6597   89.280   5.8482 -20.68269 9.636996 
1 1 1   10    9   30 o   69.010   5.2938   56.547   8.5330   40.660   11.870   73.536   12.275   57.853   9.0108   78.571   6.7016 -20.71842 11.22968 
1 1 1   10    9   31 o   65.739   5.7161   51.421   8.7564   43.702   12.288   59.383   12.481   60.034   8.9718   70.403   7.6553 -10.36967 11.79389 
1 1 1   10    9   32 o  109.339   3.8895  140.926   10.010  150.209   14.289  131.980   14.026  112.797   5.3820  105.563   5.6660 7.234314 7.814748 
1 1 1   10    9   33 o  196.313   3.8259  454.310   17.678  430.936   20.768  515.798   33.684  191.123   4.6167  208.786   6.8544 -17.66367 8.264194 
1 1 1   10    9   34 o   33.051   10.637   12.710   9.3986   14.739   12.016   9.5130   15.085   36.058   12.051   34.301   13.220 1.756962 17.88890 
1 1 1   10    9   35 o   59.893   6.2804   42.911   8.7216   55.173   12.268   30.381   12.401   67.732   7.8405   49.447   10.945 18.28494 13.46343 
1 1 1   10    9   36 o  259.080   3.4049  791.468   20.763  813.193   30.118  771.793   28.662  262.342   4.8777  255.601   4.7643 6.741699 6.818419 
1 1 1   10    9   37 o   79.811   4.5955   75.528   8.5961   66.390   11.651   86.444   12.734   74.476   6.7193   85.119   6.4030 -10.64359 9.281559 
1 1 1   10    9   38 o  156.256   3.6120  288.251   13.284  274.314   20.610  298.155   17.374  152.060   5.7586  158.752   4.6499 -6.692261 7.401505 
1 1 1   10    9   39 o   66.061   6.2692   52.409   9.6310   51.665   12.597   53.454   14.941   65.068   8.4234   65.755   9.9663 -0.6876297 13.04912 
1 1 1   10    9   40 o  143.931   4.6634  245.719   15.798  245.719   15.798   0.0000   0.0000  143.931   4.6634  ?   ?  0.000000 4.663365 
1 1 1   10    9   41 o  121.896   5.7283  177.418   16.435  207.883   24.864  153.780   21.901  130.772   8.1181  112.302   8.3456 18.47018 11.64268 
1 1 1   10    9   42 o   22.949   9.5882   1.8617   8.6490   4.3216   19.642   1.2701   9.6332   33.550   14.256   23.652   10.014 9.898594 17.42167 
1 1 1   10    9   43 o   45.502   6.7697   25.572   7.0292   31.323   9.8491   19.601   10.035   49.765   8.7267   38.772   10.664 10.99348 13.77937 
1 1 1   10    9   44 o   26.323   9.2009   7.9690   7.0218   17.981   9.8251  -2.4833   10.039   37.021   10.683   21.796   9.7035 15.22524 14.43211 
1 1 1   10    9   45 o   61.138   5.2928   45.331   7.5411   48.655   10.823   42.195   10.513   62.457   7.5134   57.930   7.9177 4.527237 10.91523 
1 1 1   10    9   46 o   29.394   8.0158   11.143   5.6987   12.198   10.297   10.677   6.8421   31.480   11.131   28.932   9.0475 2.547909 14.34399 
1 1 1   10    9   47 o   59.542   3.8846   42.557   5.4142   51.998   7.7677   33.637   7.5506   65.403   5.0860   52.058   6.2899 13.34492 8.088919 
1 1 1   10    9   48 o   56.446   4.4576   38.592   5.8739   38.690   8.2442   38.491   8.3712   55.698   6.4053   55.490   6.5347 0.2072639 9.150482 
1 1 1   10   10    0 o  221.019   6.1063  576.458   31.710  576.458   31.710  576.458   31.710  221.019   6.1063  221.019   6.1063 0.000000 0.000000 
1 1 1   10   10    1 o   60.704   10.633   47.259   13.798   47.259   13.798   47.259   13.798   60.704   10.633   60.704   10.633 -0.000000 0.000000 
1 1 1   10   10    2 o   33.331   13.225   18.091   10.006   18.091   10.006   18.091   10.006   33.331   13.225   33.331   13.225 0.000000 0.000000 
1 1 1   10   10    3 o  345.743   5.2184  1408.70   42.444  1408.70   42.444  1408.70   42.444  345.743   5.2184  345.743   5.2184 -0.000000 0.000000 
1 1 1   10   10    4 o   56.028   7.9974   39.190   9.9242   39.190   9.9242   39.190   9.9242   56.028   7.9974   56.028   7.9974 -0.000000 0.000000 
1 1 1   10   10    5 o  141.964   4.2800  237.935   14.272  237.935   14.272  237.935   14.272  141.964   4.2800  141.964   4.2800 0.000000 0.000000 
1 1 1   10   10    6 o  160.300   4.1996  303.161   15.820  303.161   15.820  303.161   15.820  160.300   4.1996  160.300   4.1996 -0.000000 0.000000 
1 1 1   10   10    7 f   16.881   10.622   1.5515   8.8730   1.5515   8.8730   1.5515   8.8730   16.881   10.622   16.881   10.622 0.000000 0.000000 
1 1 1   10   10    8 o  146.566   6.2418  254.438   21.444  254.438   21.444  254.438   21.444  146.566   6.2418  146.566   6.2418 -0.000000 0.000000 
1 1 1   10   10    9 o  285.379   6.7606  961.231   45.352  961.231   45.352  961.231   45.352  285.379   6.7606  285.379   6.7606 0.000000 0.000000 
1 1 1   10   10   13 o  122.319   6.5904  177.831   18.848  177.831   18.848  177.831   18.848  122.319   6.5904  122.319   6.5904 -0.000000 0.000000 
1 1 1   10   10   14 o  107.844   7.2645  138.939   18.247  138.939   18.247  138.939   18.247  107.844   7.2645  107.844   7.2645 0.000000 0.000000 
1 1 1   10   10   15 o  163.690   4.3267  316.172   16.643  316.172   16.643  316.172   16.643  163.690   4.3267  163.690   4.3267 0.000000 0.000000 
1 1 1   10   10   16 o  246.925   4.5007  718.723   26.137  718.723   26.137  718.723   26.137  246.925   4.5007  246.925   4.5007 0.000000 0.000000 
1 1 1   10   10   17 o   68.151   6.6526   56.283   10.438   56.283   10.438   56.283   10.438   68.151   6.6526   68.151   6.6526 -0.000000 0.000000 
1 1 1   10   10   18 o   46.652   10.708   29.391   10.238   29.391   10.238   29.391   10.238   46.652   10.708   46.652   10.708 0.000000 0.000000 
1 1 1   10   10   19 o   12.875   8.9583  -8.8767   9.6714  -8.8767   9.6714  -8.8767   9.6714   12.875   8.9583   12.875   8.9583 0.000000 0.000000 
1 1 1   10   10   20 o   78.028   6.3832   73.192   11.542   73.192   11.542   73.192   11.542   78.028   6.3832   78.028   6.3832 0.000000 0.000000 
1 1 1   10   10   21 o  318.871   5.0668  1198.83   38.006  1198.83   38.006  1198.83   38.006  318.871   5.0668  318.871   5.0668 -0.000000 0.000000 
1 1 1   10   10   22 f  143.829   4.6153  244.446   15.587  244.446   15.587  244.446   15.587  143.829   4.6153  143.829   4.6153 0.000000 0.000000 
1 1 1   10   10   23 o   64.551   7.9137   51.357   11.540   51.357   11.540   51.357   11.540   64.551   7.9137   64.551   7.9137 0.000000 0.000000 
1 1 1   10   10   24 o   70.931   7.1564   61.166   11.669   61.166   11.669   61.166   11.669   70.931   7.1564   70.931   7.1564 0.000000 0.000000 
1 1 1   10   10   25 o  217.994   4.5219  560.688   23.179  560.688   23.179  560.688   23.179  217.994   4.5219  217.994   4.5219 -0.000000 0.000000 
1 1 1   10   10   26 o  194.709   4.4905  447.469   20.554  447.469   20.554  447.469   20.554  194.709   4.4905  194.709   4.4905 0.000000 0.000000 
1 1 1   10   10   27 o   22.676   12.978   7.8564   10.946   7.8564   10.946   7.8564   10.946   22.676   12.978   22.676   12.978 0.000000 0.000000 
1 1 1   10   10   28 o   92.768   6.0135  102.813   13.004  102.813   13.004  102.813   13.004   92.768   6.0135   92.768   6.0135 0.000000 0.000000 
1 1 1   10   10   29 o   64.628   8.3035   51.772   12.059   51.772   12.059   51.772   12.059   64.628   8.3035   64.628   8.3035 -0.000000 0.000000 
1 1 1   10   10   30 o  202.760   6.8280  487.263   32.502  487.263   32.502  487.263   32.502  202.760   6.8280  202.760   6.8280 -0.000000 0.000000 
1 1 1   10   10   31 o   19.119   12.022   2.2233   11.345   2.2233   11.345   2.2233   11.345   19.119   12.022   19.119   12.022 -0.000000 0.000000 
1 1 1   10   10   32 o  202.709   4.5700  485.318   21.779  485.318   21.779  485.318   21.779  202.709   4.5700  202.709   4.5700 -0.000000 0.000000 
1 1 1   10   10   33 o  182.371   7.0162  395.387   30.015  395.387   30.015  395.387   30.015  182.371   7.0162  182.371   7.0162 -0.000000 0.000000 
1 1 1   10   10   34 o  153.460   4.8150  278.886   17.353  278.886   17.353  278.886   17.353  153.460   4.8150  153.460   4.8150 -0.000000 0.000000 
1 1 1   10   10   35 o  122.867   5.1939  179.468   14.959  179.468   14.959  179.468   14.959  122.867   5.1939  122.867   5.1939 -0.000000 0.000000 
1 1 1   10   10   38 o   25.001   15.684   6.6239   19.184   6.6239   19.184   6.6239   19.184   25.001   15.684   25.001   15.684 0.000000 0.000000 
1 1 1   10   10   39 o  174.851   4.6333  364.311   19.038  364.311   19.038  364.311   19.038  174.851   4.6333  174.851   4.6333 -0.000000 0.000000 
1 1 1   10   10   40 o   60.696   8.4900   47.590   11.449   47.590   11.449   47.590   11.449   60.696   8.4900   60.696   8.4900 0.000000 0.000000 
1 1 1   10   10   41 o   62.563   7.5445   49.988   10.681   49.988   10.681   49.988   10.681   62.563   7.5445   62.563   7.5445 0.000000 0.000000 
1 1 1   10   10   42 o   72.328   6.8386   65.985   11.403   65.985   11.403   65.985   11.403   72.328   6.8386   72.328   6.8386 -0.000000 0.000000 
1 1 1   10   10   43 o   19.482   11.806   6.7297   10.014   6.7297   10.014   6.7297   10.014   19.482   11.806   19.482   11.806 -0.000000 0.000000 
1 1 1   10   10   44 o   13.761   9.3830  -2.8978   9.3996  -2.8978   9.3996  -2.8978   9.3996   13.761   9.3830   13.761   9.3830 -0.000000 0.000000 
1 1 1   10   10   45 f   25.845   13.311   15.574   10.355   15.574   10.355   15.574   10.355   25.845   13.311   25.845   13.311 0.000000 0.000000 
1 1 1   10   10   46 o   18.755   11.677   7.5199   10.429   7.5199   10.429   7.5199   10.429   18.755   11.677   18.755   11.677 -0.000000 0.000000 
1 1 1   11    0    1 o  176.732   3.9355  368.185   16.352  368.185   16.352  368.185   16.352  176.732   3.9355  176.732   3.9355 -0.000000 0.000000 
1 1 1   11    0    2 o  683.155   8.8271  5499.90  141.880  5499.90  141.880  5499.90  141.880  683.155   8.8271  683.155   8.8271 -0.000000 0.000000 
1 1 1   11    0    3 o   53.610   6.5862   35.341   7.9743   35.341   7.9743   35.341   7.9743   53.610   6.5862   53.610   6.5862 -0.000000 0.000000 
1 1 1   11    0    4 o  156.390   3.8779  288.408   14.254  288.408   14.254  288.408   14.254  156.390   3.8779  156.390   3.8779 -0.000000 0.000000 
1 1 1   11    0    5 o   13.156   8.9821  -5.4019   8.6752  -5.4019   8.6752  -5.4019   8.6752   13.156   8.9821   13.156   8.9821 -0.000000 0.000000 
1 1 1   11    0    6 o  116.959   5.4231  162.076   14.856  162.076   14.856  162.076   14.856  116.959   5.4231  116.959   5.4231 -0.000000 0.000000 
1 1 1   11    0    7 o  331.401   4.9944  1293.76   38.937  1293.76   38.937  1293.76   38.937  331.401   4.9944  331.401   4.9944 0.000000 0.000000 
1 1 1   11    0    8 o  274.869   4.5023  890.077   29.110  890.077   29.110  890.077   29.110  274.869   4.5023  274.869   4.5023 0.000000 0.000000 
1 1 1   11    0    9 o   60.412   5.8685   44.172   8.1636   44.172   8.1636   44.172   8.1636   60.412   5.8685   60.412   5.8685 -0.000000 0.000000 
1 1 1   11    0   10 o  220.284   4.1083  571.784   21.284  571.784   21.284  571.784   21.284  220.284   4.1083  220.284   4.1083 0.000000 0.000000 
1 1 1   11    0   11 o  662.224   8.5853  5168.68  133.766  5168.68  133.766  5168.68  133.766  662.224   8.5853  662.224   8.5853 -0.000000 0.000000 
1 1 1   11    0   12 o  337.962   5.0662  1345.56   40.279  1345.56   40.279  1345.56   40.279  337.962   5.0662  337.962   5.0662 -0.000000 0.000000 
1 1 1   11    0   13 o  134.819   3.9177  214.495   12.408  214.495   12.408  214.495   12.408  134.819   3.9177  134.819   3.9177 -0.000000 0.000000 
1 1 1   11    0   14 o   29.402   11.035   13.729   7.1331   13.729   7.1331   13.729   7.1331   29.402   11.035   29.402   11.035 0.000000 0.000000 
1 1 1   11    0   15 o   48.397   13.615   33.410   13.426   33.410   13.426   33.410   13.426   48.397   13.615   48.397   13.615 -0.000000 0.000000 
1 1 1   11    0   16 o  512.519   9.8560  3099.85  118.794  3099.85  118.794  3099.85  118.794  512.519   9.8560  512.519   9.8560 -0.000000 0.000000 
1 1 1   11    0   17 o  466.943   6.3859  2569.26   70.154  2569.26   70.154  2569.26   70.154  466.943   6.3859  466.943   6.3859 -0.000000 0.000000 
1 1 1   11    0   18 o   56.088   6.0064   38.304   7.6997   38.304   7.6997   38.304   7.6997   56.088   6.0064   56.088   6.0064 -0.000000 0.000000 
1 1 1   11    0   19 o  158.832   3.9150  297.523   14.616  297.523   14.616  297.523   14.616  158.832   3.9150  158.832   3.9150 0.000000 0.000000 
1 1 1   11    0   20 o  388.786   5.5632  1781.14   50.884  1781.14   50.884  1781.14   50.884  388.786   5.5632  388.786   5.5632 -0.000000 0.000000 
1 1 1   11    0   21 o   28.191   10.925   12.801   6.8940   12.801   6.8940   12.801   6.8940   28.191   10.925   28.191   10.925 -0.000000 0.000000 
1 1 1   11    0   22 o   44.434   7.5148   25.163   7.1843   25.163   7.1843   25.163   7.1843   44.434   7.5148   44.434   7.5148 -0.000000 0.000000 
1 1 1   11    0   23 o  438.273   8.8206  2267.85   90.906  2267.85   90.906  2267.85   90.906  438.273   8.8206  438.273   8.8206 -0.000000 0.000000 
1 1 1   11    0   24 o   16.787   9.6936   4.1007   6.1919   4.1007   6.1919   4.1007   6.1919   16.787   9.6936   16.787   9.6936 -0.000000 0.000000 
1 1 1   11    0   25 o  174.620   3.8778  359.528   15.920  359.528   15.920  359.528   15.920  174.620   3.8778  174.620   3.8778 -0.000000 0.000000 
1 1 1   11    0   27 o  333.483   6.8000  1312.32   53.324  1312.32   53.324  1312.32   53.324  333.483   6.8000  333.483   6.8000 0.000000 0.000000 
1 1 1   11    0   28 o  171.299   7.0991  347.686   28.510  347.686   28.510  347.686   28.510  171.299   7.0991  171.299   7.0991 0.000000 0.000000 
1 1 1   11    0   29 o  477.697   6.6106  2691.36   74.294  2691.36   74.294  2691.36   74.294  477.697   6.6106  477.697   6.6106 -0.000000 0.000000 
1 1 1   11    0   30 o  116.674   4.9016  161.204   13.406  161.204   13.406  161.204   13.406  116.674   4.9016  116.674   4.9016 -0.000000 0.000000 
1 1 1   11    0   31 o  387.388   5.7049  1769.90   51.991  1769.90   51.991  1769.90   51.991  387.388   5.7049  387.388   5.7049 0.000000 0.000000 
1 1 1   11    0   32 f  103.356   5.3478  126.914   12.930  126.914   12.930  126.914   12.930  103.356   5.3478  103.356   5.3478 0.000000 0.000000 
1 1 1   11    0   33 o  105.412   5.5911  132.112   13.783  132.112   13.783  132.112   13.783  105.412   5.5911  105.412   5.5911 0.000000 0.000000 
1 1 1   11    0   34 f  151.380   7.8607  272.952   27.835  272.952   27.835  272.952   27.835  151.380   7.8607  151.380   7.8607 -0.000000 0.000000 
1 1 1   11    0   35 o   18.762   11.893   1.5208   11.357   1.5208   11.357   1.5208   11.357   18.762   11.893   18.762   11.893 -0.000000 0.000000 
1 1 1   11    0   36 o  148.847   4.8394  262.010   16.914  262.010   16.914  262.010   16.914  148.847   4.8394  148.847   4.8394 0.000000 0.000000 
1 1 1   11    0   37 o  270.605   4.8323  864.169   30.756  864.169   30.756  864.169   30.756  270.605   4.8323  270.605   4.8323 0.000000 0.000000 
1 1 1   11    0   38 o  272.777   4.8373  878.270   31.035  878.270   31.035  878.270   31.035  272.777   4.8373  272.777   4.8373 -0.000000 0.000000 
1 1 1   11    0   39 o  141.773   4.8565  237.938   16.163  237.938   16.163  237.938   16.163  141.773   4.8565  141.773   4.8565 0.000000 0.000000 
1 1 1   11    0   40 o   70.640   7.6273   61.159   12.307   61.159   12.307   61.159   12.307   70.640   7.6273   70.640   7.6273 0.000000 0.000000 
1 1 1   11    0   41 o  107.034   9.0279  139.417   22.371  139.417   22.371  139.417   22.371  107.034   9.0279  107.034   9.0279 -0.000000 0.000000 
1 1 1   11    0   42 o  258.867   7.0667  798.825   42.984  798.825   42.984  798.825   42.984  258.867   7.0667  258.867   7.0667 -0.000000 0.000000 
1 1 1   11    0   43 o   74.351   11.887   72.096   19.208   72.096   19.208   72.096   19.208   74.351   11.887   74.351   11.887 0.000000 0.000000 
1 1 1   11    0   44 o   31.460   14.214   17.928   11.316   17.928   11.316   17.928   11.316   31.460   14.214   31.460   14.214 -0.000000 0.000000 
1 1 1   11    0   45 o   75.457   7.6330   70.969   13.238   70.969   13.238   70.969   13.238   75.457   7.6330   75.457   7.6330 -0.000000 0.000000 
1 1 1   11    0   46 o   86.038   8.8911   94.406   17.565   94.406   17.565   94.406   17.565   86.038   8.8911   86.038   8.8911 -0.000000 0.000000 
1 1 1   11    0   47 o   16.289   10.866  -1.3866   11.356  -1.3866   11.356  -1.3866   11.356   16.289   10.866   16.289   10.866 -0.000000 0.000000 
1 1 1   11    0   48 o   13.614   9.5238  -8.4923   11.343  -8.4923   11.343  -8.4923   11.343   13.614   9.5238   13.614   9.5238 0.000000 0.000000 
1 1 1   11    0   49 o   10.706   7.7868 -20.8483   11.169 -20.8483   11.169 -20.8483   11.169   10.706   7.7868   10.706   7.7868 -0.000000 0.000000 
1 1 1   11    0   50 o   17.901   11.587   4.3725   11.508   4.3725   11.508   4.3725   11.508   17.901   11.587   17.901   11.587 -0.000000 0.000000 
1 1 1   11    0   51 o   18.406   12.757   0.3661   19.109   0.3661   19.109   0.3661   19.109   18.406   12.757   18.406   12.757 0.000000 0.000000 
1 1 1   11    1    0 o  119.101   5.8266  168.193   16.244  168.193   16.244  168.193   16.244  119.101   5.8266  119.101   5.8266 -0.000000 0.000000 
1 1 1   11    1    1 o  319.002   4.8685  1198.46   36.554  1212.01   52.255  1185.46   51.152  320.681   6.9233  317.154   6.8525 3.526733 9.741041 
1 1 1   11    1    2 o  174.219   3.8544  357.361   15.805  366.931   22.547  348.116   22.162  176.496   5.4277  171.910   5.4771 4.586151 7.710958 
1 1 1   11    1    3 f  503.838   6.7740  2991.71   80.331  3056.92  116.690  2932.96  110.754  508.912   9.7419  498.532   9.4388 10.37979 13.56453 
1 1 1   11    1    4 o  375.444   5.4034  1660.36   47.748  1682.84   68.293  1638.87   66.784  377.801   7.6801  372.839   7.6104 4.961578 10.81211 
1 1 1   11    1    5 o  245.324   5.8757  709.033   33.927  709.033   33.927   0.0000   0.0000  245.324   5.8757  ?   ?  0.000000 5.875694 
1 1 1   11    1    6 o  242.360   5.8515  692.005   33.379  692.005   33.379   0.0000   0.0000  242.360   5.8515  ?   ?  0.000000 5.851493 
1 1 1   11    1    7 o  148.183   3.7832  258.530   13.195  248.585   17.694  270.991   19.805  145.276   5.1747  151.672   5.5478 -6.396423 7.586543 
1 1 1   11    1    8 o  101.514   4.0260  121.337   9.6193  107.834   12.515  140.835   15.038   95.512   5.5913  109.176   5.8736 -13.66410 8.109351 
1 1 1   11    1    9 o  246.659   6.1335  716.880   35.608   0.0000   0.0000  716.880   35.608  ?   ?   246.659   6.1335 0.000000 6.133507 
1 1 1   11    1   10 o  489.661   6.6161  2825.79   76.251  2843.55  108.049  2808.17  107.623  490.840   9.3526  487.774   9.3744 3.065948 13.24196 
1 1 1   11    1   11 o  129.060   3.8265  196.118   11.623  205.719   16.004  185.401   16.909  132.155   5.1453  125.446   5.7268 6.709328 7.698744 
1 1 1   11    1   12 o  361.015   5.2672  1535.27   44.756  1540.93   62.664  1529.37   63.945  361.514   7.3646  360.138   7.5438 1.376007 10.54260 
1 1 1   11    1   13 o  345.511   5.1058  1406.19   41.521  1431.82   58.996  1381.03   58.447  348.487   7.1926  342.246   7.2557 6.241638 10.21664 
1 1 1   11    1   14 o  105.733   3.9324  131.639   9.7861  122.690   12.573  145.391   15.587  101.918   5.2593  110.916   5.9928 -8.998077 7.973328 
1 1 1   11    1   15 o  166.393   3.8055  326.004   14.904  318.054   19.656  336.754   22.857  164.317   5.0825  169.056   5.7445 -4.738724 7.670114 
1 1 1   11    1   16 o  113.162   6.3104  151.400   16.741   0.0000   0.0000  151.400   16.741  ?   ?   113.162   6.3104 0.000000 6.310386 
1 1 1   11    1   17 o   59.234   6.2422   41.812   8.5717   0.0000   0.0000   41.812   8.5717  ?   ?    59.234   6.2422 0.000000 6.242236 
1 1 1   11    1   18 o  354.751   4.2231  1482.10   35.261  1487.42   60.255  1479.33   43.485  355.141   7.2085  354.352   5.2139 0.7883606 8.896446 
1 1 1   11    1   19 o   70.118   3.9102   58.077   6.4275   48.797   9.5177   65.858   8.7150   64.020   6.4023   74.602   4.9921 -10.58216 8.118521 
1 1 1   11    1   20 o  134.647   3.0520  213.443   9.6721  224.663   15.573  206.398   12.341  138.099   4.7912  132.388   3.9605 5.711639 6.216165 
1 1 1   11    1   21 o  332.179   4.0420  1299.50   31.602  1395.65   57.968  1258.84   37.697  343.981   7.1599  326.885   4.8997 17.09546 8.675895 
1 1 1   11    1   22 o  172.595   3.0392  350.715   12.346  345.655   19.686  353.995   15.851  171.288   4.8830  173.377   3.8843 -2.088806 6.239490 
1 1 1   11    1   23 o  272.282   4.4865  873.293   28.752   0.0000   0.0000  873.293   28.752  ?   ?   272.282   4.4865 0.000000 4.486451 
1 1 1   11    1   24 o  263.805   3.5248  819.476   21.886  831.239   36.773  813.024   27.235  265.553   5.8834  262.721   4.4044 2.831757 7.349338 
1 1 1   11    1   25 o  389.125   5.5736  1784.57   51.047   0.0000   0.0000  1784.57   51.047  ?   ?   389.125   5.5736 0.000000 5.573562 
1 1 1   11    1   26 o  306.354   6.4604  1106.69   46.583   0.0000   0.0000  1106.69   46.583  ?   ?   306.354   6.4604 0.000000 6.460409 
1 1 1   11    1   27 o   71.448   4.1280   60.324   6.9123   0.0000   0.0000   60.324   6.9123  ?   ?    71.448   4.1280 0.000000 4.128034 
1 1 1   11    1   28 o   65.016   4.7984   50.073   7.2910   0.0000   0.0000   50.073   7.2910  ?   ?    65.016   4.7984 0.000000 4.798435 
1 1 1   11    1   29 o  132.451   3.1970  206.564   9.9666   0.0000   0.0000  206.564   9.9666  ?   ?   132.451   3.1970 0.000000 3.197009 
1 1 1   11    1   30 f  141.134   6.9168  235.017   22.976   0.0000   0.0000  235.017   22.976  ?   ?   141.134   6.9168 0.000000 6.916818 
1 1 1   11    1   31 o  201.253   4.4160  477.194   20.918   0.0000   0.0000  477.194   20.918  ?   ?   201.253   4.4160 0.000000 4.415956 
1 1 1   11    1   32 o  160.829   5.9424  305.083   22.494   0.0000   0.0000  305.083   22.494  ?   ?   160.829   5.9424 0.000000 5.942432 
1 1 1   11    1   33 o  434.433   5.0082  2224.85   51.210  2192.22   86.022  2242.77   63.734  430.550   8.4887  435.979   6.2109 -5.429199 10.51827 
1 1 1   11    1   34 o  353.668   3.8299  1473.52   31.881  1538.65   47.362  1419.56   43.110  361.192   5.5711  346.971   5.2788 14.22144 7.674841 
1 1 1   11    1   35 o   54.528   6.7434   35.634   8.4700   37.011   11.849   34.196   12.112   55.140   9.4713   52.847   10.106 2.292892 13.85047 
1 1 1   11    1   36 o   24.343   9.5861   3.9464   8.0696   6.1776   11.727   1.9394   11.122   29.596   11.586   26.302   10.921 3.294739 15.92173 
1 1 1   11    1   37 o  401.149   4.1668  1896.07   39.342  1940.02   57.199  1856.60   54.199  405.510   5.9929  396.726   5.8043 8.783386 8.342971 
1 1 1   11    1   38 o  110.218   4.6399  143.187   12.037  138.773   14.407  153.392   21.905  108.316   5.6707  113.589   8.2496 -5.273285 10.01065 
1 1 1   11    1   39 o  184.892   3.7971  402.768   16.524  398.996   19.935  411.052   29.539  183.973   4.6037  186.551   6.7276 -2.577942 8.151957 
1 1 1   11    1   40 o  161.879   3.2817  308.700   12.504  316.467   17.875  301.258   17.497  163.821   4.6359  159.835   4.6510 3.986191 6.566811 
1 1 1   11    1   41 o   44.058   7.9789   23.707   7.9694   16.629   11.419   30.430   11.128   37.428   11.685   49.728   9.8558 -12.29991 15.28675 
1 1 1   11    1   42 o   41.782   8.3686   21.469   7.9428   19.296   11.489   23.458   10.993   39.727   11.578   43.451   10.797 -3.724037 15.83090 
1 1 1   11    1   43 o   78.656   4.8238   73.372   8.8873   83.536   12.643   63.446   12.495   83.705   6.4677   72.715   7.4039 10.98929 9.831023 
1 1 1   11    1   44 o  103.273   4.0265  125.955   9.7872  120.729   13.782  131.270   13.901  100.749   5.8372  105.105   5.6397 -4.355873 8.116587 
1 1 1   11    1   45 o   73.825   9.9370   66.929   16.828   0.0000   0.0000   66.929   16.828  ?   ?    73.825   9.9370 0.000000 9.936973 
1 1 1   11    1   46 o   29.463   12.530   1.4718   15.197   0.0000   0.0000   1.4718   15.197  ?   ?    29.463   12.530 0.000000 12.53005 
1 1 1   11    1   47 o   75.961   6.2716   69.432   11.113   62.870   13.228   85.166   20.484   71.769   7.9655   82.543   10.803 -10.77417 13.42203 
1 1 1   11    1   48 o   48.899   7.8310   29.614   8.7086   42.783   12.635   17.697   12.020   58.391   9.5219   37.613   12.021 20.77855 15.33496 
1 1 1   11    1   49 o   86.761   4.7132   89.910   9.5886   79.147   13.654  100.382   13.468   80.557   7.2802   91.170   6.3154 -10.61333 9.637667 
1 1 1   11    1   50 o   48.892   7.7569   29.804   8.6282   28.033   12.408   31.462   12.006   46.112   11.478   49.177   10.679 -3.065243 15.67715 
1 1 1   11    1   51 f   17.685   8.2395  -6.9357   8.3744  -1.3080   11.787 -12.6722   11.900   24.286   10.676   19.915   9.4457 4.370659 14.25496 
1 1 1   11    2    0 o   67.812   5.9714   55.387   9.3608   55.387   9.3608   55.387   9.3608   67.812   5.9714   67.812   5.9714 0.000000 0.000000 
1 1 1   11    2    1 o  632.449   5.8233  4712.38   86.685  4804.66  126.035  4629.54  119.414  638.238   8.3900  626.548   8.0976 11.69037 11.66031 
1 1 1   11    2    2 o  366.755   4.3554  1583.92   37.597  1516.05   61.582  1624.24   47.470  358.614   7.2960  371.331   5.4314 -12.71732 9.095688 
1 1 1   11    2    3 o  269.673   3.6220  856.203   22.990  840.917   38.777  864.487   28.548  267.148   6.1670  270.945   4.4766 -3.796722 7.620504 
1 1 1   11    2    4 o   84.456   3.7736   83.980   7.5012   71.042   8.8182  117.850   14.268   77.515   4.8579   99.824   6.1019 -22.30959 7.799544 
1 1 1   11    2    5 o   65.259   4.2559   50.361   6.5012   40.836   7.6520   75.078   12.327   58.608   5.6160   79.539   6.6453 -20.93106 8.700493 
1 1 1   11    2    6 o  332.581   3.5374  1302.24   27.690  1260.73   37.763  1350.51   40.724  327.177   4.9039  338.613   5.1098 -11.43674 7.082212 
1 1 1   11    2    7 f  348.475   3.6445  1429.72   29.892  1457.45   43.153  1404.14   41.446  351.758   5.2122  345.270   5.1001 6.487061 7.292290 
1 1 1   11    2    8 o  187.162   2.7819  412.349   12.255  403.074   16.980  422.435   17.705  185.022   3.8990  189.412   3.9715 -4.389816 5.565525 
1 1 1   11    2    9 o  333.955   3.5514  1313.05   27.915  1288.90   38.680  1339.29   40.326  330.803   4.9678  337.200   5.0810 -6.397705 7.106069 
1 1 1   11    2   10 o   51.554   4.5619   31.546   5.4783   31.215   7.4496   31.935   8.0842   51.077   6.3325   51.604   6.8233 -0.5263214 9.309014 
1 1 1   11    2   11 o  312.494   3.9082  1149.83   28.745  1175.47   50.160  1137.29   35.076  315.790   6.7486  310.743   4.7958 5.046783 8.279037 
1 1 1   11    2   12 o  205.977   3.2334  499.481   15.676  476.196   25.271  514.045   19.985  201.053   5.3403  208.936   4.0640 -7.882538 6.710749 
1 1 1   11    2   13 o  203.624   3.2130  488.135   15.399  457.026   24.477  508.511   19.810  196.965   5.2799  207.807   4.0502 -10.84222 6.654460 
1 1 1   11    2   14 o  179.986   3.9356  381.457   16.672   0.0000   0.0000  381.457   16.672  ?   ?   179.986   3.9356 0.000000 3.935574 
1 1 1   11    2   15 o  465.770   5.1798  2555.71   56.785  2490.21   94.095  2593.23   71.215  459.327   8.7036  469.042   6.4508 -9.714264 10.83349 
1 1 1   11    2   16 o  310.318   3.8938  1133.95   28.440  1191.02   50.715  1107.77   34.349  317.837   6.7794  306.669   4.7587 11.16733 8.282840 
1 1 1   11    2   17 f  271.022   4.4919  865.139   28.654   0.0000   0.0000  865.139   28.654  ?   ?   271.022   4.4919 0.000000 4.491916 
1 1 1   11    2   18 o  444.458   6.1569  2328.49   64.408   0.0000   0.0000  2328.49   64.408  ?   ?   444.458   6.1569 0.000000 6.156947 
1 1 1   11    2   19 o  194.229   3.8873  444.251   17.771  425.274   22.846  473.325   28.278  189.990   5.1089  200.393   5.9953 -10.40321 7.876853 
1 1 1   11    2   20 o  162.292   3.8321  310.168   14.638  332.902   19.465  280.579   22.207  168.099   4.9198  154.279   6.1155 13.82005 7.848812 
1 1 1   11    2   21 o   50.444   7.5662   30.687   8.7062   0.0000   0.0000   30.687   8.7062  ?   ?    50.444   7.5662 0.000000 7.566184 
1 1 1   11    2   22 f  235.618   4.2765  653.894   23.716   0.0000   0.0000  653.894   23.716  ?   ?   235.618   4.2765 0.000000 4.276479 
1 1 1   11    2   23 o  243.318   4.3127  697.351   24.698   0.0000   0.0000  697.351   24.698  ?   ?   243.318   4.3127 0.000000 4.312676 
1 1 1   11    2   24 o  145.318   4.1133  248.721   14.069   0.0000   0.0000  248.721   14.069  ?   ?   145.318   4.1133 0.000000 4.113313 
1 1 1   11    2   25 o  118.565   4.0632  165.568   11.339   0.0000   0.0000  165.568   11.339  ?   ?   118.565   4.0632 0.000000 4.063168 
1 1 1   11    2   26 f   75.776   7.2498   68.362   12.772   0.0000   0.0000   68.362   12.772  ?   ?    75.776   7.2498 0.000000 7.249815 
1 1 1   11    2   27 o  377.064   5.5590  1675.74   49.335   0.0000   0.0000  1675.74   49.335  ?   ?   377.064   5.5590 0.000000 5.558952 
1 1 1   11    2   28 o  307.814   4.9557  1116.43   35.903   0.0000   0.0000  1116.43   35.903  ?   ?   307.814   4.9557 0.000000 4.955654 
1 1 1   11    2   29 f  391.475   4.5986  1805.56   42.372   0.0000   0.0000  1805.56   42.372  ?   ?   391.475   4.5986 0.000000 4.598604 
1 1 1   11    2   30 o  116.188   4.1478  159.025   11.343   0.0000   0.0000  159.025   11.343  ?   ?   116.188   4.1478 0.000000 4.147756 
1 1 1   11    2   31 o  129.909   3.3259  198.742   10.169   0.0000   0.0000  198.742   10.169  ?   ?   129.909   3.3259 0.000000 3.325912 
1 1 1   11    2   32 o  269.136   4.7205  853.696   29.902   0.0000   0.0000  853.696   29.902  ?   ?   269.136   4.7205 0.000000 4.720451 
1 1 1   11    2   33 o  129.449   4.9580  197.545   15.106   0.0000   0.0000  197.545   15.106  ?   ?   129.449   4.9580 0.000000 4.958033 
1 1 1   11    2   34 o  206.870   4.3891  504.333   21.371  494.692   28.083  517.599   32.941  204.775   5.8266  209.381   6.6842 -4.606567 8.867249 
1 1 1   11    2   36 o  199.524   4.3849  469.138   20.592  465.342   26.996  474.419   31.844  198.615   5.7748  200.456   6.7495 -1.840637 8.882759 
1 1 1   11    2   37 f  149.720   3.6563  264.053   12.885  275.786   20.684  256.615   16.470  152.901   5.7476  147.547   4.7427 5.354202 7.451699 
1 1 1   11    2   38 o  102.689   5.6834  124.782   13.683   0.0000   0.0000  124.782   13.683  ?   ?   102.689   5.6834 0.000000 5.683418 
1 1 1   11    2   39 o  277.772   3.8914  909.186   25.442  928.783   43.767  899.184   31.267  280.405   6.6315  276.146   4.8106 4.259888 8.192608 
1 1 1   11    2   40 o   70.154   5.6969   58.487   9.3254   73.806   14.794   48.386   12.013   78.523   8.1218   63.384   8.2475 15.13912 11.57518 
1 1 1   11    2   41 o   62.006   6.2703   45.920   9.0251   59.844   14.662   37.425   11.452   70.398   9.0588   55.412   9.0964 14.98631 12.83773 
1 1 1   11    2   42 o   59.267   6.4484   42.078   8.8500   45.488   13.887   39.745   11.484   60.948   10.030   57.137   8.8237 3.811050 13.35871 
1 1 1   11    2   43 o   31.186   9.9876   11.417   8.2945   1.1195   13.166   18.193   10.680   27.731   11.722   38.459   11.150 -10.72829 16.17788 
1 1 1   11    2   44 o  105.044   4.2551  130.400   10.520  147.285   17.325  120.537   13.241  111.110   6.6553  100.686   5.6097 10.42462 8.704144 
1 1 1   11    2   45 o  209.658   4.3635  520.157   21.532  491.403   28.852  556.304   32.349  203.273   6.0305  216.154   6.3585 -12.88110 8.763464 
1 1 1   11    2   46 o   69.331   6.8684   58.054   11.061   55.462   14.895   61.240   16.515   66.897   9.7460   70.159   10.308 -3.261406 14.18604 
1 1 1   11    2   47 o   66.580   5.5523   53.210   8.6217   43.806   12.358   62.129   12.034   59.341   9.1414   71.514   7.2498 -12.17353 11.66727 
1 1 1   11    2   48 o   78.616   5.9697   74.431   10.964   94.308   23.160   68.690   12.446   85.976   11.753   75.142   7.1226 10.83448 13.74273 
1 1 1   11    2   49 f   88.707   5.5765   94.595   11.584  133.936   24.905   83.734   13.085  103.125   10.403   83.026   6.7546 20.09832 12.40341 
1 1 1   11    2   50 o   70.373   6.5847   60.387   10.780   94.162   24.343   52.148   12.023   84.572   12.615   64.790   8.0581 19.78278 14.96922 
1 1 1   11    2   51 o   47.318   8.0691   28.252   8.6643   21.079   12.817   34.288   11.758   39.839   12.371   51.377   10.083 -11.53768 15.95963 
1 1 1   11    3    0 o  571.594   10.705  3854.37  143.899  3854.37  143.899  3854.37  143.899  571.594   10.705  571.594   10.705 0.000000 0.000000 
1 1 1   11    3    1 o  362.254   5.2968  1545.81   45.162   0.0000   0.0000  1545.81   45.162  ?   ?   362.254   5.2968 0.000000 5.296827 
1 1 1   11    3    2 o  806.623   8.3866  7675.35  159.221  7662.42  274.974  7681.87  195.293  804.021   14.530  806.479   10.288 -2.457703 17.80400 
1 1 1   11    3    3 o  449.005   6.1913  2375.68   65.430  2208.39   83.260  2645.84  105.803  432.696   8.1754  473.428   9.4951 -40.73245 12.52971 
1 1 1   11    3    4 o  299.423   3.8396  1055.62   27.059  1068.12   33.511  1032.19   45.872  301.151   4.7278  295.937   6.5857 5.214111 8.107014 
1 1 1   11    3    5 o  290.041   3.2718  990.368   22.336  923.129   29.311  1083.48   34.493  279.978   4.4479  303.304   4.8318 -23.32535 6.567327 
1 1 1   11    3    6 o   59.947   4.0368   42.507   5.6625   51.797   7.8301   32.321   8.1987   66.120   5.0700   51.912   6.8796 14.20741 8.545960 
1 1 1   11    3    7 o  181.839   2.7670  389.230   11.843  371.431   16.225  409.524   17.325  177.609   3.8813  186.493   3.9469 -8.883530 5.535561 
1 1 1   11    3    8 o  138.397   2.7450  225.470   8.9415  251.717   13.056  202.289   12.270  146.213   3.7940  131.070   3.9775 15.14268 5.496786 
1 1 1   11    3    9 o   59.658   3.9324   42.090   5.4907   33.627   7.4390   52.219   8.1381   53.075   6.0638   66.372   5.2523 -13.29671 8.022250 
1 1 1   11    3   10 o  347.484   3.6400  1421.68   29.770  1378.39   40.597  1472.03   43.787  342.077   5.0423  353.490   5.2629 -11.41315 7.288502 
1 1 1   11    3   11 o  247.924   3.0346  723.609   17.708  758.968   26.013  693.074   24.173  253.862   4.3536  242.596   4.2336 11.26559 6.072626 
1 1 1   11    3   12 o  195.941   2.8236  451.961   13.022  444.199   18.202  460.098   18.637  194.222   3.9818  197.666   4.0059 -3.444580 5.648184 
1 1 1   11    3   13 f  498.806   4.7566  2930.67   55.844  2890.71   77.547  2973.71   80.486  495.183   6.6536  502.220   6.8089 -7.037842 9.520063 
1 1 1   11    3   14 o  429.524   4.2307  2172.72   42.771  2234.95   62.693  2118.55   58.498  435.459   6.1169  423.994   5.8619 11.46460 8.472170 
1 1 1   11    3   15 o  188.187   2.8054  416.904   12.426  373.701   16.346  476.037   19.124  178.142   3.8986  201.055   4.0413 -22.91286 5.615305 
1 1 1   11    3   16 o  316.617   4.0434  1180.56   30.132  1050.90   47.169  1269.94   39.164  298.543   6.7128  328.319   5.0681 -29.77594 8.411133 
1 1 1   11    3   17 o  499.572   4.7693  2939.98   56.079  2940.20   79.381  2939.77   79.234  499.341   6.7542  499.306   6.7422 0.3457642E-01 9.543360 
1 1 1   11    3   18 o  548.885   5.1581  3549.76   66.637  3486.24   91.871  3620.29   96.801  543.647   7.1798  553.956   7.4243 -10.30841 10.32814 
1 1 1   11    3   19 o  448.179   5.0806  2366.67   53.594  2359.69   93.805  2370.06   65.301  446.962   8.9168  448.370   6.1878 -1.407501 10.85351 
1 1 1   11    3   20 o  102.891   3.7458  124.670   9.0714  146.467   18.798  118.054   10.357  111.190   7.2221  100.111   4.3955 11.07878 8.454556 
1 1 1   11    3   21 o  343.055   5.2816  1386.86   42.646  1329.46   58.117  1453.82   62.773  335.667   7.3561  350.986   7.5986 -15.31833 10.57595 
1 1 1   11    3   22 o  296.367   3.9830  1034.46   27.784  908.205   43.652  1120.45   36.022  277.495   6.6834  308.371   4.9631 -30.87582 8.324685 
1 1 1   11    3   23 o  391.553   4.5766  1806.15   42.177   0.0000   0.0000  1806.15   42.177  ?   ?   391.553   4.5766 0.000000 4.576600 
1 1 1   11    3   24 o   81.485   4.6787   78.483   8.9357   0.0000   0.0000   78.483   8.9357  ?   ?    81.485   4.6787 0.000000 4.678733 
1 1 1   11    3   25 o  502.951   6.7682  2983.81   80.121   0.0000   0.0000  2983.81   80.121  ?   ?   502.951   6.7682 0.000000 6.768229 
1 1 1   11    3   26 o  382.794   4.5206  1726.22   40.730   0.0000   0.0000  1726.22   40.730  ?   ?   382.794   4.5206 0.000000 4.520627 
1 1 1   11    3   27 o  302.002   3.9045  1074.19   27.754   0.0000   0.0000  1074.19   27.754  ?   ?   302.002   3.9045 0.000000 3.904532 
1 1 1   11    3   28 o  281.738   4.5928  935.193   30.456   0.0000   0.0000  935.193   30.456  ?   ?   281.738   4.5928 0.000000 4.592820 
1 1 1   11    3   29 o  292.823   3.8443  1009.93   26.495   0.0000   0.0000  1009.93   26.495  ?   ?   292.823   3.8443 0.000000 3.844288 
1 1 1   11    3   30 o  132.527   3.4700  206.846   10.824   0.0000   0.0000  206.846   10.824  ?   ?   132.527   3.4700 0.000000 3.470022 
1 1 1   11    3   31 o  252.499   4.4057  751.271   26.183   0.0000   0.0000  751.271   26.183  ?   ?   252.499   4.4057 0.000000 4.405678 
1 1 1   11    3   32 o  474.470   6.5020  2657.30   72.611   0.0000   0.0000  2657.30   72.611  ?   ?   474.470   6.5020 0.000000 6.501998 
1 1 1   11    3   33 o  153.365   3.4283  277.044   12.375   0.0000   0.0000  277.044   12.375  ?   ?   153.365   3.4283 0.000000 3.428348 
1 1 1   11    3   34 o  160.760   3.3895  304.405   12.825   0.0000   0.0000  304.405   12.825  ?   ?   160.760   3.3895 0.000000 3.389488 
1 1 1   11    3   35 o  410.473   4.6804  1986.07   45.218   0.0000   0.0000  1986.07   45.218  ?   ?   410.473   4.6804 0.000000 4.680397 
1 1 1   11    3   36 o   80.637   2.8335   76.567   5.3778   81.770   14.008   75.667   5.8241   82.882   7.2537   80.157   3.0870 2.725235 7.883276 
1 1 1   11    3   37 o  101.112   3.2228  120.410   7.6696   97.726   15.160  128.214   8.8916   90.670   7.1619  104.326   3.6211 -13.65543 8.025243 
1 1 1   11    3   38 o  289.974   3.3277  990.448   22.712  990.292   44.983  990.501   26.312  289.565   6.6002  289.937   3.8557 -0.3723450 7.643901 
1 1 1   11    3   39 o   91.769   3.2109   99.202   6.9354  119.908   15.125   93.690   7.8042  100.544   6.4250   89.168   3.7186 11.37663 7.423458 
1 1 1   11    3   40 o   84.196   4.9173   83.934   9.7022   81.548   14.974   85.661   12.738   82.604   7.7937   84.882   6.4234 -2.278091 10.09958 
1 1 1   11    3   41 o  163.271   3.5843  314.264   13.774  318.334   22.735  311.903   17.313  164.082   5.8868  162.572   4.5247 1.509552 7.424778 
1 1 1   11    3   42 o   65.451   5.8208   51.095   8.8734   59.341   13.796   45.277   11.588   70.082   8.5404   61.142   8.2644 8.939980 11.88443 
1 1 1   11    3   43 o   96.401   4.3734  109.803   9.9232  110.322   15.573  109.448   12.876   96.098   6.9315   95.941   5.7281 0.1566162 8.992064 
1 1 1   11    3   44 o  177.615   3.5923  372.507   15.017  349.543   23.872  387.546   19.319  171.561   5.9119  180.984   4.5352 -9.422897 7.451090 
1 1 1   11    3   45 o   25.617   10.370   3.7499   9.7096   18.873   12.819 -16.5988   14.870   39.187   12.403   22.357   10.591 16.83039 16.30906 
1 1 1   11    3   46 o   32.438   11.486   11.678   10.969   0.0000   0.0000   11.678   10.969  ?   ?    32.438   11.486 0.000000 11.48639 
1 1 1   11    3   47 o   75.840   5.3156   68.909   9.4285   55.802   14.724   78.019   12.275   66.822   9.6410   80.366   6.5463 -13.54410 11.65346 
1 1 1   11    3   48 f   51.907   7.4206   33.245   8.8078   38.996   14.219   29.665   11.219   54.803   11.395   48.053   10.233 6.750351 15.31569 
1 1 1   11    3   49 o  104.057   4.3594  128.918   10.677  114.735   16.925  138.293   13.760   96.824   7.4849  107.288   5.4673 -10.46471 9.269083 
1 1 1   11    3   50 o   16.310   7.7970 -10.6809   8.4410  -5.2407   13.841 -13.9023   10.651   24.586   11.131   18.081   8.6741 6.505308 14.11176 
1 1 1   11    3   51 o   56.014   7.1819   38.954   9.2505   48.410   15.430   33.650   11.558   60.486   11.253   50.791   10.024 9.694782 15.06998 
1 1 1   11    4    1 o  208.303   5.6356  511.232   27.630  511.232   27.630   0.0000   0.0000  208.303   5.6356  ?   ?  0.000000 5.635577 
1 1 1   11    4    2 o  161.209   3.2275  305.959   12.246  320.395   15.297  280.190   20.437  164.953   3.9400  154.210   5.6307 10.74275 6.872269 
1 1 1   11    4    3 o  447.807   5.0374  2362.17   53.094  2425.19   94.792  2333.35   64.091  453.289   8.8848  444.968   6.1196 8.321381 10.78838 
1 1 1   11    4    4 o  638.332   5.8764  4801.46   88.289  4984.65  131.533  4651.24  119.108  649.914   8.5987  627.909   8.0593 22.00531 11.78514 
1 1 1   11    4    5 o  241.234   3.0175  685.084   17.133  664.511   23.674  707.708   24.826  237.545   4.2343  245.141   4.3027 -7.596542 6.036752 
1 1 1   11    4    6 o  558.111   5.2258  3669.55   68.647  3713.01   98.671  3628.77   95.567  561.101   7.4714  554.723   7.3196 6.377747 10.45933 
1 1 1   11    4    7 o  167.331   5.7787  329.936   22.759  329.936   22.759   0.0000   0.0000  167.331   5.7787  ?   ?  0.000000 5.778666 
1 1 1   11    4    9 o  317.724   3.4409  1188.56   25.732  1195.57   36.578  1181.69   36.205  318.584   4.8781  316.730   4.8566 1.853699 6.883482 
1 1 1   11    4   10 o  487.488   4.6669  2799.17   53.548  2750.22   73.926  2853.21   77.669  483.006   6.5028  491.939   6.7080 -8.933380 9.342532 
1 1 1   11    4   11 o  234.784   3.4085  649.026   18.835  638.583   22.869  671.049   33.210  232.859   4.1727  238.619   5.9131 -5.759262 7.237132 
1 1 1   11    4   12 o  298.842   3.3178  1051.48   23.337  1039.78   32.623  1063.75   33.397  297.106   4.6651  300.509   4.7217 -3.402863 6.637602 
1 1 1   11    4   13 o  203.662   2.8366  488.302   13.598  466.731   18.586  513.146   19.946  199.080   3.9665  208.741   4.0598 -9.661026 5.675781 
1 1 1   11    4   14 o  103.700   3.6534  126.629   8.9171  132.786   17.108  124.333   10.449  105.888   6.9024  102.744   4.3207 3.144012 8.143204 
1 1 1   11    4   15 o  316.053   3.4468  1176.17   25.640  1210.05   37.476  1146.36   35.155  320.479   4.9684  311.944   4.7882 8.534912 6.900070 
1 1 1   11    4   16 o  322.413   4.0846  1224.28   30.996  1099.61   48.783  1308.68   40.140  305.349   6.7877  333.269   5.1173 -27.91965 8.500560 
1 1 1   11    4   17 o  341.859   4.2242  1376.51   33.989  1297.14   56.205  1422.27   42.676  331.587   7.2016  347.417   5.2190 -15.82947 8.893888 
1 1 1   11    4   18 o  159.911   3.3483  301.101   12.602  331.717   24.701  290.328   14.653  167.729   6.2570  157.007   3.9650 10.72231 7.407499 
1 1 1   11    4   19 o  245.548   3.0982  709.904   17.906  710.477   37.518  709.735   20.376  245.446   6.4943  245.501   3.5263 -0.5509949E-01 7.389929 
1 1 1   11    4   20 o  379.637   3.9061  1697.43   34.903  1673.01   69.944  1705.53   40.276  376.442   7.8941  380.493   4.4973 -4.051147 9.085320 
1 1 1   11    4   21 o   72.106   3.9124   61.416   6.6151   75.551   16.815   58.828   7.1953   79.430   9.1624   70.533   4.3555 8.896935 10.14497 
1 1 1   11    4   22 o   49.581   5.8311   29.381   6.6748   0.0000   0.0000   29.381   6.6748  ?   ?    49.581   5.8311 0.000000 5.831061 
1 1 1   11    4   23 o  438.923   6.0640  2271.65   62.646   0.0000   0.0000  2271.65   62.646  ?   ?   438.923   6.0640 0.000000 6.063998 
1 1 1   11    4   24 o   64.611   5.1424   49.508   7.7555   31.757   18.318   53.385   8.5606   51.033   14.544   67.076   5.4700 -16.04332 15.53873 
1 1 1   11    4   25 o  360.317   5.4877  1530.32   46.539  1529.47   66.305  1531.15   65.339  359.918   7.8270  360.133   7.7084 -0.2152710 10.98551 
1 1 1   11    4   26 o  320.228   4.1628  1207.94   31.376  1266.17   58.491  1184.42   37.177  327.498   7.5881  317.030   4.9823 10.46747 9.077594 
1 1 1   11    4   27 o  175.448   4.6748  362.698   19.304  392.827   29.837  341.007   25.317  182.454   6.9480  170.033   6.3260 12.42036 9.396471 
1 1 1   11    4   28 o  185.198   3.4954  403.926   15.236  399.271   30.496  405.474   17.589  183.925   7.0447  185.531   4.0278 -1.606003 8.114852 
1 1 1   11    4   29 o  180.296   4.7659  383.098   20.224  343.681   28.728  421.828   28.477  170.616   7.1539  189.082   6.3987 -18.46558 9.597998 
1 1 1   11    4   30 o  353.385   3.7788  1471.08   31.430  1409.59   62.955  1491.50   36.274  345.381   7.7444  355.775   4.3319 -10.39322 8.873603 
1 1 1   11    4   31 o  377.546   3.9428  1679.40   35.036  1691.79   73.632  1675.77   39.835  378.200   8.2718  377.074   4.4884 1.125641 9.411030 
1 1 1   11    4   32 o  272.866   3.3510  876.987   21.521  777.167   42.038  912.441   25.053  256.498   6.9632  278.290   3.8249 -21.79218 7.944602 
1 1 1   11    4   33 o  293.074   3.4311  1011.76   23.668  975.316   49.579  1022.52   26.935  287.270   7.3326  294.589   3.8847 -7.319122 8.298109 
1 1 1   11    4   34 o  160.324   3.0967  302.723   11.685  285.435   28.592  306.189   12.804  155.162   7.8548  161.228   3.3740 -6.066162 8.548759 
1 1 1   11    4   35 o   91.194   4.2997   98.011   9.2290   0.0000   0.0000   98.011   9.2290  ?   ?    91.194   4.2997 0.000000 4.299732 
1 1 1   11    4   36 o  161.016   3.3525  305.379   12.705   0.0000   0.0000  305.379   12.705  ?   ?   161.016   3.3525 0.000000 3.352508 
1 1 1   11    4   37 o   52.925   3.9552   33.191   4.8913   0.0000   0.0000   33.191   4.8913  ?   ?    52.925   3.9552 0.000000 3.955213 
1 1 1   11    4   38 o  179.693   2.4767  380.211   10.475  412.499   25.071  373.383   11.529  186.939   5.6979  178.060   2.7510 8.878922 6.327300 
1 1 1   11    4   39 o  256.740   2.7619  776.360   16.690  734.428   35.910  787.914   18.849  249.309   6.1197  258.616   3.0966 -9.307632 6.858590 
1 1 1   11    4   40 o  101.188   2.7928  120.621   6.6515   0.0000   0.0000  120.621   6.6515  ?   ?   101.188   2.7928 0.000000 2.792804 
1 1 1   11    4   41 o   53.435   3.3459   33.794   4.1869   46.853   12.147   32.033   4.4602   62.178   8.5245   51.988   3.6686 10.19064 9.280372 
1 1 1   11    4   42 o   66.240   4.0013   51.986   6.2090   68.336   13.277   47.410   7.0244   75.408   7.5833   63.153   4.7607 12.25529 8.953808 
1 1 1   11    4   43 o  108.429   3.1291  138.694   7.9857  124.518   16.278  143.187   9.1643  102.061   6.8155  110.135   3.5353 -8.074623 7.677881 
1 1 1   11    4   44 o  132.799   3.3353  208.249   10.425  171.904   17.693  227.579   12.903  119.978   6.2872  138.730   3.9515 -18.75245 7.425876 
1 1 1   11    4   45 o   77.227   4.2889   70.888   7.7651   48.381   13.847   81.213   9.3786   62.344   9.7562   82.568   4.8472 -20.22434 10.89394 
1 1 1   11    4   46 o   18.803   8.4541  -3.3771   7.8249   3.3126   12.165  -8.0982   10.220   27.489   11.418   19.782   9.1778 7.707024 14.64959 
1 1 1   11    4   47 f  116.953   3.9947  162.334   10.996  131.719   16.884  184.884   14.491  104.265   6.9195  124.534   4.9437 -20.26964 8.504137 
1 1 1   11    4   48 o   23.979   9.5101   4.3216   7.9946   0.6128   12.184   7.1257   10.594   25.772   11.095   28.336   11.035 -2.563980 15.64836 
1 1 1   11    4   49 o   41.717   8.6823   22.241   8.2478   30.513   12.684   16.181   10.856   47.963   11.403   35.569   11.430 12.39339 16.14546 
1 1 1   11    4   50 o   58.546   6.6468   42.188   8.9968   30.362   14.594   49.438   11.427   47.034   12.828   62.900   7.8921 -15.86580 15.06131 
1 1 1   11    5    0 o  499.072   9.5487  2938.25  112.071  2938.25  112.071  2938.25  112.071  499.072   9.5487  499.072   9.5487 0.000000 0.000000 
1 1 1   11    5    1 o   35.706   8.0083   15.640   6.5643   57.227   12.188  -1.3501   7.7907   69.236   7.6047   20.245   8.7935 48.99110 11.62571 
1 1 1   11    5    2 o  486.188   5.3884  2785.19   61.661  2757.94   74.546  2844.21  109.722  483.664   6.5484  490.684   9.5005 -7.019714 11.53863 
1 1 1   11    5    3 f  186.780   3.8867  410.822   17.087  412.257   23.910  409.324   24.426  187.049   5.4310  186.377   5.5683 0.6726227 7.778286 
1 1 1   11    5    4 o  128.558   2.8694  194.566   8.6825  202.232   12.314  186.986   12.244  131.045   3.9923  126.006   4.1286 5.039192 5.743119 
1 1 1   11    5    5 o  539.890   5.0876  3434.06   64.649  3662.98   99.634  3267.60   84.963  557.216   7.5969  526.404   6.8575 30.81122 10.23417 
1 1 1   11    5    6 o  208.960   2.8630  514.041   14.081  498.750   19.428  530.962   20.437  205.794   4.0110  212.333   4.0894 -6.538849 5.728105 
1 1 1   11    5    7 o  309.408   3.3960  1127.19   24.731  1097.13   33.974  1161.08   36.071  305.182   4.7298  313.940   4.8816 -8.758575 6.797174 
1 1 1   11    5    8 o  406.069   4.0612  1941.93   38.816  1965.39   55.723  1919.82   54.100  408.360   5.7975  403.609   5.6950 4.750824 8.126749 
1 1 1   11    5    9 o  407.384   4.0698  1954.56   39.023  1901.42   53.271  2016.08   57.325  401.672   5.6347  413.578   5.8890 -11.90659 8.150508 
1 1 1   11    5   10 o  462.287   4.4792  2517.32   48.737  2475.14   67.393  2563.56   70.566  458.199   6.2490  466.287   6.4298 -8.087860 8.966192 
1 1 1   11    5   11 f  427.022   4.2126  2147.71   42.339  2088.29   57.730  2216.86   62.283  420.915   5.8272  433.645   6.1022 -12.73047 8.437601 
1 1 1   11    5   12 o   70.684   3.6196   58.989   6.0017   74.186   8.3623   42.844   8.6188   79.231   4.5028   59.965   6.1961 19.26649 7.659388 
1 1 1   11    5   13 o  167.750   3.2712  331.335   12.916  343.058   24.107  326.616   15.296  170.587   6.0042  166.533   3.9025 4.054184 7.161004 
1 1 1   11    5   14 o  278.011   3.7513  910.217   24.547  864.221   41.610  934.768   30.400  270.704   6.5306  281.687   4.5852 -10.98315 7.979541 
1 1 1   11    5   15 o  329.753   3.5707  1280.49   27.714  1310.61   57.862  1271.52   31.570  333.256   7.3768  328.564   4.0824 4.692230 8.431059 
1 1 1   11    5   16 o  344.449   3.6638  1397.24   29.703  1367.12   59.242  1407.35   34.330  340.352   7.3952  345.654   4.2197 -5.302795 8.514447 
1 1 1   11    5   17 o  425.287   4.2425  2130.57   42.467  1966.57   77.624  2200.63   50.732  408.077   8.0818  432.143   4.9878 -24.06638 9.497021 
1 1 1   11    5   18 o  214.204   2.9713  540.232   14.980  596.561   33.912  526.575   16.698  224.898   6.4065  211.465   3.3548 13.43224 7.231751 
1 1 1   11    5   19 o  389.271   3.9765  1784.85   36.433  1678.66   68.969  1825.95   42.909  377.049   7.7716  393.666   4.6310 -16.61707 9.046738 
1 1 1   11    5   20 o  287.546   3.7850  973.822   25.616   0.0000   0.0000  973.822   25.616  ?   ?   287.546   3.7850 0.000000 3.784977 
1 1 1   11    5   21 o  257.347   3.6028  779.961   21.822   0.0000   0.0000  779.961   21.822  ?   ?   257.347   3.6028 0.000000 3.602784 
1 1 1   11    5   22 o  158.306   3.4018  295.118   12.675  239.982   22.935  319.361   15.208  142.611   6.8329  164.662   3.9242 -22.05032 7.879567 
1 1 1   11    5   23 o  163.401   3.3840  314.419   13.015  377.560   27.052  295.404   14.846  178.906   6.4244  158.363   3.9829 20.54300 7.558864 
1 1 1   11    5   24 o  230.885   3.5436  627.796   19.257  648.360   36.342  619.769   22.706  234.429   6.5865  229.370   4.2059 5.058716 7.814822 
1 1 1   11    5   25 f  228.640   3.5436  615.656   19.070  656.342   37.058  601.002   22.240  235.854   6.6757  225.870   4.1834 9.983871 7.878181 
1 1 1   11    5   26 o   50.749   5.5495   30.726   6.5206 -14.5362   17.905   37.647   7.0014   26.492   12.241   56.258   5.3521 -29.76560 13.35953 
1 1 1   11    5   27 o  284.803   3.8660  955.468   25.915  951.680   47.494  957.074   30.925  283.919   7.1073  284.986   4.6104 -1.066589 8.471646 
1 1 1   11    5   28 f  409.925   4.1536  1979.83   40.075  1906.49   78.662  2005.55   46.572  401.557   8.3228  412.498   4.7968 -10.94052 9.606213 
1 1 1   11    5   29 o  208.935   3.0908  514.094   15.199  501.085   33.124  517.564   17.107  205.996   6.8318  209.620   3.4672 -3.623978 7.661306 
1 1 1   11    5   30 o  184.484   3.0412  400.821   13.205  451.949   31.689  390.077   14.527  195.605   6.8830  181.979   3.3916 13.62619 7.673237 
1 1 1   11    5   31 o  211.864   3.7672  528.857   18.786  596.279   37.465  506.212   21.712  224.630   7.0861  207.230   4.4515 17.39986 8.368356 
1 1 1   11    5   32 f   23.719   10.050   0.3272   9.7149   6.1638   20.955  -1.2708   10.964   37.026   15.142   24.277   10.488 12.74875 18.41971 
1 1 1   11    5   33 o  330.906   4.3095  1290.66   33.565  1382.52   63.778  1255.47   39.473  341.835   7.9269  326.255   5.1404 15.58054 9.447763 
1 1 1   11    5   34 o  246.120   3.9210  713.787   22.714  675.316   39.929  732.192   27.618  239.045   7.0968  249.202   4.7086 -10.15637 8.516775 
1 1 1   11    5   35 o  255.709   4.9351  771.070   29.702  750.503   43.118  789.642   40.974  251.975   7.2704  258.543   6.7332 -6.568024 9.909331 
1 1 1   11    5   36 o  283.891   4.0912  949.859   27.337  942.110   49.383  953.283   32.825  282.253   7.4334  284.311   4.9053 -2.057648 8.906068 
1 1 1   11    5   37 o  254.938   3.9774  766.032   23.866  721.457   42.630  786.382   28.803  246.960   7.3340  258.220   4.7392 -11.26006 8.731957 
1 1 1   11    5   38 f  108.636   4.7994  139.240   12.272  153.479   26.588  135.386   13.833  113.131   10.091  106.937   5.5148 6.193825 11.49987 
1 1 1   11    5   39 o  189.174   3.8629  421.986   17.200  500.683   36.098  398.871   19.563  205.505   7.4630  183.852   4.5209 21.65250 8.725528 
1 1 1   11    5   40 o  150.748   2.6810  267.746   9.5124  281.288   16.591  261.114   11.610  154.344   4.5670  148.824   3.3145 5.519821 5.643020 
1 1 1   11    5   41 o   43.882   5.2629   23.107   5.3273   20.075   11.263   23.981   6.0464   40.241   11.382   44.607   5.9041 -4.366238 12.82243 
1 1 1   11    5   42 o  187.663   2.5719  415.122   11.360  445.248   18.513  396.926   14.387  194.120   4.0519  183.403   3.3330 10.71744 5.246551 
1 1 1   11    5   43 o  142.895   3.2469  241.067   10.920  225.878   18.157  249.675   13.669  137.888   5.5947  145.305   3.9968 -7.416718 6.875651 
1 1 1   11    5   44 o  150.659   2.8370  267.928   10.060  296.785   14.766  242.931   13.743  158.339   3.9621  143.230   4.0767 15.10901 5.684872 
1 1 1   11    5   45 o   29.348   7.2536   10.779   4.9817   8.0272   7.5366   12.915   6.6390   27.033   9.5265   32.040   8.6165 -5.006763 12.84511 
1 1 1   11    5   46 o   88.914   3.0769   93.509   6.4392   88.834   9.6764   97.225   8.6266   86.226   4.7868   90.496   4.0501 -4.269913 6.270267 
1 1 1   11    5   47 o   42.618   5.7229   22.168   5.5955   30.625   8.4194   15.478   7.4887   49.688   7.4270   34.761   9.0607 14.92782 11.71567 
1 1 1   11    5   48 o   72.653   3.6102   62.683   6.1736   71.082   9.2876   56.034   8.2633   76.843   5.1652   68.180   5.1882 8.662956 7.320992 
1 1 1   11    5   49 o   58.571   4.4268   41.216   6.0576   38.655   8.9449   43.385   8.2327   55.881   6.9511   59.623   5.9458 -3.741940 9.147128 
1 1 1   11    5   50 o   23.247   8.5447   5.7059   6.1391   9.7232   8.7081   1.7366   8.6560   28.754   10.229   22.515   9.5101 6.238789 13.96661 
1 1 1   11    6    1 o  248.323   3.0566  726.016   17.865  754.672   26.090  700.718   24.514  253.116   4.3793  243.906   4.2702 9.210190 6.116627 
1 1 1   11    6    2 o  255.752   3.0998  770.115   18.659  777.683   26.645  762.831   26.139  256.944   4.4058  254.481   4.3641 2.463104 6.201304 
1 1 1   11    6    3 o  435.198   6.0558  2232.88   62.030   0.0000   0.0000  2232.88   62.030  ?   ?   435.198   6.0558 0.000000 6.055777 
1 1 1   11    6    4 o  265.417   3.6620  829.585   22.877  864.354   41.571  814.481   27.399  270.729   6.5239  262.950   4.4270 7.778839 7.884087 
1 1 1   11    6    5 o  154.248   3.1815  280.139   11.550  270.934   13.912  300.565   20.723  151.674   3.8969  159.693   5.5134 -8.019058 6.751546 
1 1 1   11    6    6 o  273.047   3.6673  877.974   23.568  869.507   28.560  896.046   41.727  271.683   4.4664  275.651   6.4314 -3.967926 7.830193 
1 1 1   11    6    7 o  472.389   4.5611  2628.89   50.712  2749.88   76.001  2531.78   68.086  482.847   6.6875  463.370   6.2429 19.47656 9.148538 
1 1 1   11    6    8 o  358.618   3.7207  1514.57   31.405  1540.79   45.340  1490.39   43.542  361.575   5.3277  355.624   5.2020 5.950867 7.446132 
1 1 1   11    6    9 o  174.071   3.2569  356.788   13.344  405.143   25.779  339.089   15.596  185.376   5.9082  169.678   3.9051 15.69737 7.082185 
1 1 1   11    6   10 o  106.185   3.5241  132.779   8.8075  152.680   16.860  125.310   10.329  113.607   6.3303  103.140   4.2549 10.46696 7.627372 
1 1 1   11    6   11 o  244.590   3.5301  704.508   20.323  712.191   36.525  701.062   24.458  245.740   6.3150  243.954   4.2596 1.785583 7.617250 
1 1 1   11    6   12 o  411.004   4.1172  1989.80   39.829  2079.68   84.937  1964.47   45.094  419.530   8.6018  408.323   4.6921 11.20706 9.798281 
1 1 1   11    6   13 o  576.007   6.2241  3913.00   84.382  3837.99  142.851  3953.19  104.577  569.275   10.661  578.633   7.6787 -9.358093 13.13879 
1 1 1   11    6   14 o  106.906   3.2080  134.579   8.0720  108.083   17.549  141.689   9.0908   95.342   7.8911  109.687   3.5213 -14.34520 8.641113 
1 1 1   11    6   15 o  128.376   3.0202  194.051   9.1258  137.364   18.397  212.553   10.510  107.626   7.3056  134.349   3.3237 -26.72364 8.026176 
1 1 1   11    6   16 o  242.449   3.0891  692.155   17.628  631.883   34.042  714.238   20.606  231.451   6.2489  246.264   3.5550 -14.81299 7.189367 
1 1 1   11    6   17 o  216.700   2.9967  552.930   15.284  495.578   29.773  573.453   17.811  204.975   6.1713  220.667   3.4292 -15.69180 7.060030 
1 1 1   11    6   18 o  307.867   3.4436  1116.24   24.953  1072.60   49.439  1131.15   28.904  301.454   6.9679  309.881   3.9630 -8.426666 8.016046 
1 1 1   11    6   19 o  199.731   3.3329  469.791   15.668   0.0000   0.0000  469.791   15.668  ?   ?   199.731   3.3329 0.000000 3.332915 
1 1 1   11    6   20 o  112.566   5.2798  149.374   13.989   0.0000   0.0000  149.374   13.989  ?   ?   112.566   5.2798 0.000000 5.279838 
1 1 1   11    6   21 o  348.534   5.2048  1431.97   42.697  1451.90   63.084  1415.13   58.000  350.610   7.6444  346.225   7.1175 4.384735 10.44489 
1 1 1   11    6   22 o  103.182   3.8846  125.410   9.4341  122.835   19.071  126.244   10.855  101.648   8.0367  103.510   4.4557 -1.861458 9.189224 
1 1 1   11    6   23 o  163.348   2.9740  314.187   11.434  356.744   26.770  304.690   12.646  173.876   6.5412  160.849   3.3402 13.02628 7.344687 
1 1 1   11    6   24 o  110.541   4.1468  143.960   10.789  180.327   21.152  131.171   12.544  123.360   7.3176  105.488   5.0521 17.87141 8.892231 
1 1 1   11    6   25 o  116.874   3.2343  160.862   8.8970  192.888   21.889  154.525   9.7377  127.590   7.3197  114.539   3.6121 13.05103 8.162398 
1 1 1   11    6   26 o  125.782   3.2227  186.323   9.5407  135.946   21.410  198.805   10.657  106.865   8.5846  129.919   3.4852 -23.05350 9.265060 
1 1 1   11    6   27 o  328.876   3.6212  1274.11   28.031  1188.73   54.385  1304.99   32.710  317.195   7.2847  332.785   4.1761 -15.58969 8.396781 
1 1 1   11    6   28 o  130.331   3.1951  200.064   9.8012  170.616   22.615  206.874   10.876  119.827   8.0654  132.520   3.4868 -12.69369 8.786837 
1 1 1   11    6   29 o  292.904   4.0836  1011.09   28.152  1025.91   50.116  1004.26   34.029  294.592   7.2278  291.814   4.9544 2.777771 8.762834 
1 1 1   11    6   30 o  276.464   3.9690  900.761   25.826  904.577   46.021  899.006   31.203  276.623   7.0685  276.103   4.8015 0.5193176 8.545046 
1 1 1   11    6   31 o  175.609   3.8540  363.414   15.930  365.545   29.160  362.508   19.018  175.841   7.0457  175.338   4.6083 0.5033417 8.418935 
1 1 1   11    6   32 o  166.241   3.8434  325.677   15.038  266.797   26.230  354.507   18.354  150.185   7.4205  173.399   4.4973 -23.21445 8.676917 
1 1 1   11    6   33 o  225.126   3.8285  597.235   20.286  653.823   38.889  576.079   23.778  235.178   7.0255  221.040   4.5704 14.13895 8.381307 
1 1 1   11    6   34 o  333.115   4.3303  1308.12   33.952  1390.06   63.955  1275.96   40.063  342.703   7.9288  328.875   5.1757 13.82733 9.468561 
1 1 1   11    6   35 o  303.517   5.1542  1086.88   36.821  1115.47   54.778  1063.31   49.732  307.032   7.5801  299.879   7.0460 7.152893 10.34907 
1 1 1   11    6   36 o  286.538   3.4712  967.440   23.410  964.153   33.145  970.711   33.069  285.870   4.9262  286.845   4.8981 -0.9746399 6.946859 
1 1 1   11    6   37 f  162.589   3.2720  311.495   12.521  318.344   18.036  305.123   17.397  164.260   4.6651  160.819   4.5960 3.440857 6.548781 
1 1 1   11    6   38 o  174.776   3.2146  360.007   13.224  352.779   18.506  367.547   18.902  172.887   4.5479  176.468   4.5508 -3.581482 6.433789 
1 1 1   11    6   39 o   88.928   4.1966   93.345   8.7838   93.283   12.217   93.411   12.638   88.578   5.8938   88.607   6.0968 -0.2912903E-01 8.479794 
1 1 1   11    6   40 o   31.911   9.4714   12.386   7.6284   18.282   10.906   6.7390   10.674   38.534   11.295   28.807   11.115 9.727041 15.84704 
1 1 1   11    6   41 o   53.165   6.5660   34.122   8.0417   26.322   11.254   42.260   11.495   45.754   10.650   58.798   8.5573 -13.04343 13.66181 
1 1 1   11    6   42 o   28.361   8.6811   9.7327   6.3375   8.2638   6.8399   18.643   16.846   26.971   9.0923   40.430   14.243 -13.45968 16.89799 
1 1 1   11    6   43 o  107.280   3.0961  135.946   7.8176  143.345   9.8329  123.234   12.889  110.057   3.7959  101.615   5.4084 8.442390 6.607518 
1 1 1   11    6   44 o  100.722   3.1245  119.940   7.4071  114.467   9.0985  130.698   12.755   98.265   3.9339  104.724   5.1748 -6.458702 6.500318 
1 1 1   11    6   45 o   22.327   8.1254   5.1069   5.5316   5.4375   6.6635   4.3740   9.9213   23.716   8.8669   25.919   10.486 -2.203335 13.73242 
1 1 1   11    6   46 o   69.249   4.1074   57.242   6.6648   49.646   8.1851   72.187   11.481   64.113   5.4767   77.068   6.3869 -12.95576 8.413477 
1 1 1   11    6   47 o   46.603   6.3313   26.742   6.7649   29.432   8.0158   20.081   12.611   48.624   7.2236   38.995   12.297 9.628750 14.26169 
1 1 1   11    6   48 o   24.365   9.5729   5.0643   8.0302   9.9171   10.271  -2.5667   12.880   29.834   11.037   24.578   10.963 5.255960 15.55645 
1 1 1   11    6   49 o   16.489   7.6728  -5.7178   7.2254   1.6348   10.353 -12.7007   10.089   24.115   10.301   17.615   8.4485 6.499636 13.32233 
1 1 1   11    7    0 o  209.034   5.9280  515.795   29.113  515.795   29.113  515.795   29.113  209.034   5.9280  209.034   5.9280 0.000000 0.000000 
1 1 1   11    7    1 o  214.906   2.9216  543.783   14.778  553.973   21.208  534.166   20.604  216.856   4.1550  212.946   4.1108 3.909897 5.844916 
1 1 1   11    7    2 o  265.984   3.1570  833.059   19.764  800.765   26.920  870.823   29.111  260.708   4.3870  271.862   4.5494 -11.15414 6.320044 
1 1 1   11    7    3 o  302.949   3.8758  1081.01   27.636  1117.42   49.196  1064.23   33.405  307.732   6.7922  300.524   4.7226 7.207306 8.272689 
1 1 1   11    7    4 o  114.131   2.9322  153.370   7.8766  163.467   11.275  143.746   11.008  117.801   4.0665  110.462   4.2340 7.338371 5.870584 
1 1 1   11    7    5 o  186.932   3.2764  411.488   14.415  356.378   23.469  444.877   18.268  173.852   5.7354  194.339   3.9937 -20.48653 6.988903 
1 1 1   11    7    6 o  189.177   3.2806  421.434   14.607  395.011   24.914  435.274   18.031  183.028   5.7834  192.229   3.9853 -9.201111 7.023568 
1 1 1   11    7    7 o  276.807   3.7244  902.467   24.265  881.894   41.669  913.022   29.848  273.406   6.4752  278.365   4.5556 -4.958679 7.917224 
1 1 1   11    7    8 o  530.008   5.8113  3312.58   72.494  3213.84  120.616  3368.42   90.706  521.062   9.8349  534.162   7.2147 -13.10077 12.19743 
1 1 1   11    7    9 o  445.074   5.0631  2334.86   53.039  2278.92   89.560  2365.08   65.823  439.047   8.6668  447.762   6.2458 -8.714966 10.68280 
1 1 1   11    7   10 o   99.754   3.9070  117.216   9.1731  111.845   16.960  119.437   10.906   97.033   7.4841  100.676   4.6024 -3.642876 8.786017 
1 1 1   11    7   11 o  378.892   3.8997  1691.08   34.777  1698.47   70.724  1688.72   39.939  379.151   7.9251  378.570   4.4823 0.5813293 9.104870 
1 1 1   11    7   12 o  178.305   2.8944  374.350   12.147  342.319   24.717  384.549   13.948  170.345   6.1647  180.704   3.2794 -10.35931 6.982712 
1 1 1   11    7   13 o  183.563   2.8863  396.755   12.470  422.349   27.356  390.041   14.011  189.210   6.1427  181.989   3.2709 7.221054 6.959249 
1 1 1   11    7   14 o  202.573   2.9382  483.199   14.009  446.065   28.051  495.537   16.170  194.448   6.1292  205.125   3.3491 -10.67712 6.984538 
1 1 1   11    7   15 o   93.239   3.3988  102.388   7.4589  117.254   17.181   98.935   8.2798   99.364   7.3996   91.644   3.8386 7.719650 8.335951 
1 1 1   11    7   16 o  116.236   3.5535  159.136   9.7217   0.0000   0.0000  159.136   9.7217  ?   ?   116.236   3.5535 0.000000 3.553467 
1 1 1   11    7   17 o  282.476   4.6088  940.385   30.642   0.0000   0.0000  940.385   30.642  ?   ?   282.476   4.6088 0.000000 4.608753 
1 1 1   11    7   18 o   90.625   5.8823   97.287   12.479   0.0000   0.0000   97.287   12.479  ?   ?    90.625   5.8823 0.000000 5.882341 
1 1 1   11    7   19 o  132.520   3.4231  206.837   10.677  255.114   22.135  192.199   12.189  147.029   6.3964  127.724   4.0545 19.30457 7.573136 
1 1 1   11    7   20 o  285.379   3.3204  959.154   22.303  1085.29   51.544  930.100   24.739  303.137   7.2242  280.995   3.7405 22.14224 8.135162 
1 1 1   11    7   21 o  117.989   3.1669  163.944   8.7945  185.721   20.988  159.306   9.6859  125.201   7.1520  116.298   3.5385 8.903091 7.979477 
1 1 1   11    7   22 o  217.219   3.0388  555.641   15.536  687.161   38.228  529.620   17.004  241.257   6.7322  212.054   3.4069 29.20279 7.545177 
1 1 1   11    7   23 o  124.434   3.1731  182.353   9.2931  141.485   20.805  192.539   10.387  109.083   8.1625  127.854   3.4517 -18.77118 8.862268 
1 1 1   11    7   24 o   96.579   4.7215  109.955   10.733  103.976   19.936  112.394   12.736   93.253   9.2029   97.454   5.5755 -4.200691 10.76014 
1 1 1   11    7   25 o  131.704   4.0317  204.397   12.498  185.428   22.430  212.938   15.050  125.001   7.6608  134.393   4.7580 -9.392265 9.018133 
1 1 1   11    7   26 f  264.464   3.8840  824.152   24.176  853.295   43.906  811.471   28.962  268.720   6.9419  262.344   4.6905 6.376068 8.378025 
1 1 1   11    7   27 o  163.073   3.8583  313.382   14.809  331.461   27.780  306.205   17.503  167.444   7.0488  161.148   4.6148 6.296371 8.425060 
1 1 1   11    7   28 o   34.685   10.861   14.188   9.8564   14.818   18.888   13.953   11.555   40.024   14.935   35.258   11.818 4.765915 19.04524 
1 1 1   11    7   29 o  408.811   4.8636  1971.49   46.798  1930.11   79.755  1993.21   57.793  403.551   8.3968  410.809   5.9771 -7.257507 10.30690 
1 1 1   11    7   30 o  153.779   3.4507  278.636   12.490  316.583   18.385  246.116   17.020  163.826   4.7680  144.430   5.0066 19.39604 6.913782 
1 1 1   11    7   31 o  128.185   3.6000  193.626   10.862  200.167   15.221  186.841   15.504  130.255   4.9649  125.826   5.2350 4.428001 7.214940 
1 1 1   11    7   32 f  267.725   3.3749  844.480   21.266  827.713   29.402  862.876   30.797  264.910   4.7156  270.462   4.8379 -5.552643 6.755859 
1 1 1   11    7   33 o  213.194   3.2232  535.454   16.174  494.780   21.490  588.596   24.563  204.838   4.4573  223.394   4.6716 -18.55551 6.456885 
1 1 1   11    7   34 o   36.029   9.1076   16.007   7.7274   25.640   10.126   2.5750   11.957   45.597   9.7317   27.482   11.360 18.11435 14.95854 
1 1 1   11    7   35 o   28.623   10.223   8.3454   8.7064   8.5685   10.277   7.7784   16.386   30.028   11.053   34.299   13.611 -4.271296 17.53373 
1 1 1   11    7   36 o  122.618   3.5878  177.243   10.355  203.546   14.894  152.640   14.405  131.312   4.8192  113.669   5.3842 17.64330 7.225961 
1 1 1   11    7   37 o  136.174   4.2723  218.852   13.693  154.823   26.034  243.339   16.100  113.427   9.8496  143.540   4.7655 -30.11224 10.94185 
1 1 1   11    7   38 o  172.650   3.1983  351.470   12.997  346.920   18.401  356.000   18.360  171.357   4.5623  173.595   4.4935 -2.238312 6.403605 
1 1 1   11    7   39 o   64.466   5.6538   49.638   8.4921   47.173   12.406   51.811   11.649   62.199   8.7136   65.473   7.7067 -3.274155 11.63272 
1 1 1   11    7   40 o   95.799   4.6488  108.662   10.482  113.542   12.576   97.557   18.971   97.659   5.4936   89.572   9.1258 8.087418 10.65178 
1 1 1   11    7   41 o   19.007   8.4940  -3.0102   7.7709  -2.2598   9.1089  -5.0166   14.894   21.202   9.3504   26.304   11.757 -5.102194 15.02177 
1 1 1   11    7   42 o   82.032   4.2218   79.997   8.1236   87.816   11.490   72.183   11.487   85.602   5.7360   77.407   6.3612 8.194984 8.565457 
1 1 1   11    7   43 o   74.894   4.9398   67.118   8.6589   77.285   10.759   48.427   14.588   80.167   5.7402   61.744   10.408 18.42321 11.88609 
1 1 1   11    7   44 o   36.573   5.6527   16.399   4.7090   12.697   6.8518   19.714   6.4825   31.620   8.8547   39.747   7.1941 -8.127789 11.40879 
1 1 1   11    7   45 o   45.666   5.3174   25.344   5.6082   24.567   9.6683   25.738   6.8849   43.519   9.6881   45.647   6.5999 -2.127651 11.72253 
1 1 1   11    7   46 o   15.578   6.9495  -1.7554   5.1775  -9.3250   9.1165   1.8486   6.2904   17.647   8.3393   19.930   8.2391 -2.283558 11.72295 
1 1 1   11    7   47 o   39.163   5.7830   18.949   5.1703   21.339   7.7069   16.993   6.9719   40.698   8.3263   36.228   8.3479 4.469643 11.79043 
1 1 1   11    7   48 o   28.709   7.6617   10.629   5.2735   16.740   7.8195   5.5305   7.1421   35.565   9.2531   23.806   9.1162 11.75833 12.98940 
1 1 1   11    8    0 o  174.679   5.8821  360.575   24.122  360.575   24.122  360.575   24.122  174.679   5.8821  174.679   5.8821 -0.000000 0.000000 
1 1 1   11    8    1 o  173.451   3.3086  354.322   13.507  374.628   24.657  345.616   16.145  178.206   5.8785  171.276   4.0050 6.929886 7.113150 
1 1 1   11    8    2 o  190.208   3.3633  426.102   15.057  386.098   25.146  448.461   18.800  180.911   5.9056  195.097   4.0940 -14.18628 7.185892 
1 1 1   11    8    3 o  216.169   4.1743  550.591   21.238   0.0000   0.0000  550.591   21.238  ?   ?   216.169   4.1743 0.000000 4.174282 
1 1 1   11    8    4 o  111.816   3.6961  147.279   9.7273  151.092   18.192  145.752   11.511  112.914   6.8779  111.213   4.3976 1.700867 8.163625 
1 1 1   11    8    5 o  234.324   3.0385  646.595   16.758  678.125   35.908  637.816   18.948  239.705   6.3646  232.705   3.4594 6.999512 7.244023 
1 1 1   11    8    6 o   54.853   5.0118   35.768   6.3991   45.038   14.976   33.697   7.0778   60.709   10.881   53.139   5.7507 7.569962 12.30685 
1 1 1   11    8    7 o  368.761   3.8286  1602.00   33.230  1653.27   69.554  1586.84   37.826  373.975   7.9019  366.952   4.3796 7.023193 9.034468 
1 1 1   11    8    8 o  209.990   2.9614  519.264   14.637  565.423   32.180  507.224   16.435  218.885   6.2463  207.522   3.3649 11.36307 7.095002 
1 1 1   11    8    9 o   74.856   3.9709   66.204   6.9712   70.443   16.281   65.252   7.7141   76.589   9.2168   74.277   4.4327 2.311829 10.22733 
1 1 1   11    8   10 o  151.299   2.9204  269.564   10.400  263.188   22.277  271.341   11.760  149.324   6.3385  151.784   3.2919 -2.459442 7.142314 
1 1 1   11    8   11 o  194.874   2.9307  447.200   13.442  456.158   28.320  444.595   15.272  196.605   6.1201  194.287   3.3397 2.317749 6.972025 
1 1 1   11    8   12 o  311.353   3.4701  1141.86   25.430  1167.80   52.936  1134.08   28.994  314.408   7.1533  310.247   3.9706 4.160492 8.181438 
1 1 1   11    8   13 o  152.672   3.4002  274.547   12.218  259.295   22.488  280.935   14.554  148.203   6.4468  154.412   4.0045 -6.208878 7.589293 
1 1 1   11    8   14 o   99.498   6.9227  117.490   16.111   0.0000   0.0000  117.490   16.111  ?   ?    99.498   6.9227 0.000000 6.922664 
1 1 1   11    8   15 f  188.178   6.0038  417.879   26.591   0.0000   0.0000  417.879   26.591  ?   ?   188.178   6.0038 0.000000 6.003755 
1 1 1   11    8   16 o  226.245   4.4479  603.299   23.685  572.759   33.295  634.589   33.701  220.263   6.4224  231.874   6.1751 -11.61185 8.909467 
1 1 1   11    8   17 o  186.450   3.4104  409.475   14.966  377.337   26.700  424.198   18.072  178.788   6.3450  189.738   4.0467 -10.94995 7.525654 
1 1 1   11    8   18 o  145.242   3.0113  248.431   10.294  205.383   21.281  261.580   11.762  131.688   6.8900  149.024   3.3533 -17.33618 7.662698 
1 1 1   11    8   19 o   93.353   3.4960  102.657   7.6816  105.929   18.813  102.002   8.4150   94.223   8.5770   93.046   3.8425 1.176605 9.398379 
1 1 1   11    8   20 o  143.949   3.7417  244.128   12.677  236.526   22.663  247.590   15.294  141.510   6.8044  144.932   4.4833 -3.422058 8.148621 
1 1 1   11    8   21 o  154.640   3.7099  281.739   13.503  303.384   24.869  272.690   16.080  160.276   6.5923  152.097   4.4917 8.179611 7.977083 
1 1 1   11    8   22 o   85.457   5.0604   86.429   10.133   91.126   19.029   84.570   11.971   87.171   9.4245   84.424   6.0651 2.747147 11.20746 
1 1 1   11    8   23 o   88.628   4.8871   92.917   10.155  133.211   19.749   78.434   11.840  105.796   7.9900   81.261   6.2383 24.53562 10.13688 
1 1 1   11    8   24 o  181.132   3.7095  386.607   15.815  332.066   26.300  417.498   19.793  167.627   6.6659  188.174   4.4689 -20.54715 8.025308 
1 1 1   11    8   25 o   18.001   8.4845 -10.3780   9.3257   28.425   17.918 -24.7942   10.921   48.375   14.552   15.971   7.8970 32.40385 16.55656 
1 1 1   11    8   26 o  128.908   3.4098  195.804   10.346  184.560   14.241  208.369   15.055  125.074   4.8376  132.898   4.8128 -7.824509 6.823908 
1 1 1   11    8   27 o  153.222   3.2947  276.620   11.882  277.124   16.868  276.124   16.740  153.267   4.6758  152.992   4.6488 0.2746735 6.593557 
1 1 1   11    8   28 o  106.559   3.8364  133.852   9.6218  130.607   13.413  137.291   13.810  105.030   5.4447  107.689   5.4663 -2.658730 7.715259 
1 1 1   11    8   29 o   27.473   9.7067   7.8340   7.8294   12.558   10.905   2.8085   11.247   33.713   11.480   26.888   11.056 6.824341 15.93817 
1 1 1   11    8   30 o  120.298   3.7355  170.575   10.577  178.055   15.523  164.094   14.450  122.803   5.3704  117.902   5.2073 4.901405 7.480458 
1 1 1   11    8   31 o  124.264   3.6691  181.996   10.731  205.892   15.573  160.389   14.809  132.084   5.0093  116.552   5.3982 15.53207 7.364341 
1 1 1   11    8   32 o  221.909   3.7404  580.451   19.536  563.861   23.643  616.159   34.686  218.625   4.5947  228.268   6.4561 -9.643631 7.924163 
1 1 1   11    8   33 o  155.502   3.3480  284.960   12.254  288.205   17.305  281.697   17.354  156.280   4.7046  154.499   4.7723 1.780457 6.701364 
1 1 1   11    8   34 o  102.085   4.0827  122.920   9.8098  100.918   13.486  147.645   14.296   92.150   6.2549  111.785   5.4335 -19.63514 8.285286 
1 1 1   11    8   35 o  146.791   3.8950  254.181   13.457  242.123   15.747  286.826   25.911  143.193   4.6724  155.510   7.0791 -12.31763 8.482060 
1 1 1   11    8   36 o  124.107   3.5901  181.695   10.487  165.294   14.274  200.927   15.458  118.228   5.1297  130.361   5.0380 -12.13301 7.189899 
1 1 1   11    8   37 o   91.147   4.5244   98.213   9.7061   83.922   14.262  110.540   13.247   83.643   7.3182   96.376   5.8677 -12.73290 9.380139 
1 1 1   11    8   38 o   28.426   10.387   8.0707   9.0533  -0.8021   11.112   25.590   15.614   24.440   10.559   45.180   13.583 -20.74013 17.20386 
1 1 1   11    8   39 o  133.454   3.8895  210.633   12.217  214.015   14.788  203.361   21.683  134.374   4.6758  130.200   7.1024 4.174515 8.503356 
1 1 1   11    8   40 o  110.608   4.1647  144.975   10.842  148.723   13.420  137.934   18.397  111.837   5.0984  106.874   7.3585 4.962631 8.952209 
1 1 1   11    8   41 o   55.119   9.6767   38.322   12.096   34.660   21.208   40.088   14.726   50.825   15.934   55.673   11.614 -4.848228 19.71771 
1 1 1   11    8   42 o   20.699   9.3051  -3.6745   9.4760   15.227   22.093  -7.9355   10.490   39.618   15.779   20.058   9.3034 19.55987 18.31716 
1 1 1   11    8   43 o   44.881   7.2006   25.094   7.3492   19.845   10.833   29.569   10.003   38.853   11.220   48.067   9.1763 -9.214447 14.49432 
1 1 1   11    8   44 o   35.788   8.5777   16.536   7.1312   14.175   10.128   18.856   10.042   33.421   11.060   37.749   10.772 -4.328106 15.43939 
1 1 1   11    8   45 o   19.977   7.7917   3.3243   5.2885   13.261   10.025  -0.5076   6.2253   32.392   11.007   18.012   7.8422 14.38022 13.51491 
1 1 1   11    8   46 o   89.635   2.9728   95.390   6.2718  100.449   9.2027   91.002   8.5703   91.555   4.2706   87.178   4.1768 4.377556 5.973580 
1 1 1   11    8   47 o   39.239   5.7695   19.145   5.1694   21.527   7.5113   17.002   7.1252   40.693   8.1268   35.914   8.5519 4.778938 11.79746 
1 1 1   11    9    0 o  121.397   7.1445  175.449   20.252  175.449   20.252  175.449   20.252  121.397   7.1445  121.397   7.1445 0.000000 0.000000 
1 1 1   11    9    1 o   96.648   4.3747  110.103   9.9515  112.705   19.611  109.201   11.549   97.177   8.6650   96.086   5.1251 1.090332 10.06727 
1 1 1   11    9    2 o  129.614   3.7326  197.939   11.387  225.348   22.768  188.797   13.150  137.913   7.0376  126.556   4.4146 11.35729 8.307630 
1 1 1   11    9    3 f  245.384   4.4069  709.773   25.452   0.0000   0.0000  709.773   25.452  ?   ?   245.384   4.4069 0.000000 4.406884 
1 1 1   11    9    4 o  222.667   3.0711  583.952   16.095  597.376   34.111  580.107   18.256  224.906   6.4438  221.907   3.4952 2.999451 7.330678 
1 1 1   11    9    5 o  155.792   3.0042  285.850   11.016  310.245   24.691  279.787   12.309  162.077   6.4724  154.114   3.3934 7.962738 7.307986 
1 1 1   11    9    6 o  233.506   3.0715  642.189   16.881  647.748   35.258  640.536   19.228  234.201   6.3962  233.177   3.5036 1.023315 7.292910 
1 1 1   11    9    7 o   25.110   8.7681   6.6302   6.3761   3.6060   15.013   7.2957   7.0428   30.989   12.761   26.353   9.2144 4.636112 15.74018 
1 1 1   11    9    8 o  273.957   3.2673  884.054   21.068  815.857   39.976  910.279   24.790  262.827   6.4623  277.946   3.7894 -15.11938 7.491377 
1 1 1   11    9    9 o  222.153   3.4999  581.409   18.300  711.317   38.179  542.661   20.851  245.388   6.6104  214.578   4.1286 30.80963 7.793725 
1 1 1   11    9   10 o  204.380   3.4306  492.083   16.503  522.171   31.792  480.985   19.308  210.267   6.4240  202.021   4.0605 8.246048 7.599685 
1 1 1   11    9   11 o  186.955   4.0282  411.910   17.725   0.0000   0.0000  411.910   17.725  ?   ?   186.955   4.0282 0.000000 4.028159 
1 1 1   11    9   12 f  135.945   3.4094  217.713   10.909   0.0000   0.0000  217.713   10.909  ?   ?   135.945   3.4094 0.000000 3.409410 
1 1 1   11    9   13 f  303.080   3.9509  1082.49   28.184  1207.64   55.665  1039.35   32.682  319.576   7.4005  296.898   4.6769 22.67795 8.754437 
1 1 1   11    9   14 o  130.272   3.5582  199.940   10.910  200.166   20.586  199.851   12.866  129.986   6.7519  130.215   4.1978 -0.2292938 7.950450 
1 1 1   11    9   15 o  281.679   3.3065  934.635   21.922  873.613   42.140  957.276   25.668  271.944   6.5836  285.024   3.8262 -13.08099 7.614717 
1 1 1   11    9   16 o   63.923   5.9236   48.647   8.8110   46.781   16.679   49.369   10.377   61.648   11.926   64.258   6.9733 -2.610283 13.81502 
1 1 1   11    9   17 o  109.616   4.0939  141.617   10.562  119.765   18.814  151.674   12.763  100.273   8.0392  113.410   4.7815 -13.13740 9.353660 
1 1 1   11    9   18 o  150.077   3.6740  265.389   12.978  298.332   24.433  252.443   15.317  158.906   6.5326  146.328   4.4474 12.57799 7.902775 
1 1 1   11    9   19 o   55.418   6.9261   36.865   8.8369   3.8995   15.685   52.196   10.696   31.709   13.049   66.082   6.9827 -34.37296 14.79986 
1 1 1   11    9   20 o  135.866   3.8539  217.556   12.324  207.802   22.444  221.767   14.746  132.347   7.2324  137.133   4.5687 -4.786804 8.554608 
1 1 1   11    9   21 o   79.070   5.2431   74.109   9.7025   44.610   18.221   85.782   11.463   59.889   13.275   85.038   5.7610 -25.14899 14.47142 
1 1 1   11    9   22 o  129.159   3.3535  196.561   10.195  179.508   13.893  216.459   15.007  123.350   4.7852  135.457   4.7069 -12.10744 6.712139 
1 1 1   11    9   23 o   71.785   4.9738   61.107   8.3519   58.727   11.726   63.557   11.898   70.065   7.2139   72.949   7.0162 -2.884216 10.06314 
1 1 1   11    9   24 o   95.409   4.0083  107.338   9.0010  111.201   12.776  103.530   12.684   96.856   5.6284   93.423   5.7968 3.432999 8.079713 
1 1 1   11    9   25 o   72.212   5.0201   61.858   8.4793   60.148   11.772   63.702   12.225   70.908   7.1509   72.983   7.2107 -2.075348 10.15528 
1 1 1   11    9   26 o  134.114   3.4152  211.994   10.780  204.654   15.120  219.584   15.375  131.668   4.8788  136.394   4.7894 -4.725677 6.836766 
1 1 1   11    9   27 o   63.903   5.6533   48.631   8.4151   60.207   11.925   37.146   11.877   70.922   7.2454   55.102   9.5011 15.82018 11.94851 
1 1 1   11    9   28 o  109.657   3.7600  141.769   9.7044  137.679   13.589  146.025   13.863  107.963   5.3478  111.191   5.2971 -3.228020 7.527218 
1 1 1   11    9   29 o   69.783   5.3008   57.842   8.6413   50.441   12.099   65.547   12.346   64.702   8.1241   74.048   7.1737 -9.345367 10.83805 
1 1 1   11    9   30 o  110.289   3.8471  143.421   9.9864  129.837   13.877  158.012   14.382  104.669   5.6538  115.665   5.2830 -10.99600 7.737965 
1 1 1   11    9   31 o   77.531   5.0439   71.283   9.1542   67.832   13.051   74.624   12.844   75.274   7.4645   79.069   6.9729 -3.794266 10.21469 
1 1 1   11    9   32 o  177.996   3.2679  373.439   13.691  398.341   19.939  351.228   18.832  183.692   4.6119  172.484   4.6387 11.20770 6.541129 
1 1 1   11    9   33 o  158.133   3.3637  294.831   12.519  279.231   17.259  312.155   18.188  153.747   4.7693  162.561   4.7536 -8.813675 6.733754 
1 1 1   11    9   34 o  250.876   3.4051  742.344   20.106  725.595   27.763  760.817   29.157  247.766   4.7608  253.679   4.8833 -5.913422 6.819996 
1 1 1   11    9   35 o  145.612   4.7552  250.813   16.297  232.483   20.948  278.915   25.938  139.906   6.3616  153.045   7.2006 -13.13869 9.608251 
1 1 1   11    9   36 o  201.631   6.0362  483.221   28.646  483.221   28.646   0.0000   0.0000  201.631   6.0362  ?   ?  0.000000 6.036188 
1 1 1   11    9   37 o  114.492   6.6919  157.044   17.955  157.044   17.955   0.0000   0.0000  114.492   6.6919  ?   ?  0.000000 6.691892 
1 1 1   11    9   38 o   76.784   6.1578   70.864   11.035   93.796   21.989   63.144   12.758   86.601   11.039   72.040   7.6408 14.56129 13.42526 
1 1 1   11    9   39 o  103.468   4.7668  127.378   11.609  118.921   22.935  130.291   13.460   97.678   10.123  104.317   5.5015 -6.638939 11.52144 
1 1 1   11    9   40 o   53.026   6.2503   34.279   7.6509   44.013   10.490   23.213   11.184   59.710   7.6391   42.148   11.115 17.56181 13.48672 
1 1 1   11    9   41 o   18.711   8.2058  -1.1186   6.9262  -0.2102   9.3429  -2.2271   10.320   22.274   9.6524   22.288   9.8848 -0.1395607E-01 13.81580 
1 1 1   11    9   42 o   35.027   8.8028   15.910   7.2486   5.6006   9.8095   28.310   10.758   26.310   10.503   46.387   10.137 -20.07641 14.59681 
1 1 1   11    9   43 o   20.875   8.5851   2.4005   6.7838   7.7293   9.8448  -2.4172   9.3609   27.725   10.682   20.875   9.3260 6.849913 14.17994 
1 1 1   11    9   44 f   46.604   7.0247   27.362   7.4662   16.277   10.751   37.689   10.377   34.879   11.388   54.142   8.4162 -19.26333 14.16055 
1 1 1   11    9   45 o   53.726   6.1425   35.847   7.6278   33.475   11.041   38.014   10.551   50.029   9.7266   54.081   8.5748 -4.052898 12.96663 
1 1 1   11    9   46 o   54.513   6.4854   37.295   8.1579   56.408   11.897   20.333   11.208   66.353   7.7648   37.848   11.537 28.50515 13.90637 
1 1 1   11   10    0 o  185.464   4.2275  405.634   18.432  405.634   18.432  405.634   18.432  185.464   4.2275  185.464   4.2275 0.000000 0.000000 
1 1 1   11   10    1 o   27.580   9.5485   8.1418   7.5538  -3.4292   9.1610   32.719   13.351   20.875   9.2830   51.414   11.338 -30.53856 14.65339 
1 1 1   11   10    2 o  102.271   3.5116  123.241   8.4529  116.471   11.946  130.029   11.962   99.220   5.1332  104.991   4.8407 -5.770607 7.055593 
1 1 1   11   10    3 o  116.962   3.7145  161.215   10.226  143.354   16.413  172.547   13.073  109.962   6.3687  120.958   4.5920 -10.99551 7.851532 
1 1 1   11   10    4 o  273.936   3.2913  884.078   21.221  871.086   29.705  897.622   30.327  271.769   4.6438  275.874   4.6706 -4.104950 6.586320 
1 1 1   11   10    5 o  163.494   3.4865  314.959   13.417  297.527   23.852  323.028   16.227  158.677   6.3866  165.532   4.1650 -6.855377 7.624636 
1 1 1   11   10    6 o   29.366   10.443   8.8429   9.0759 -10.5536   15.082   19.855   11.364   24.848   11.391   40.297   11.445 -15.44873 16.14759 
1 1 1   11   10    7 o  231.193   6.0044  631.309   32.673   0.0000   0.0000  631.309   32.673  ?   ?   231.193   6.0044 0.000000 6.004421 
1 1 1   11   10    8 o  303.731   4.8714  1088.27   34.825   0.0000   0.0000  1088.27   34.825  ?   ?   303.731   4.8714 0.000000 4.871430 
1 1 1   11   10    9 o  192.864   3.4525  438.271   15.672  472.711   29.826  425.135   18.420  200.014   6.3356  189.904   4.1211 10.11067 7.558007 
1 1 1   11   10   10 o  214.652   3.5060  542.905   17.713  516.669   30.705  555.991   21.685  209.120   6.2382  217.161   4.2426 -8.040634 7.544181 
1 1 1   11   10   11 o   22.556   8.6191   4.1204   6.3760   26.450   15.220  -0.6329   7.0219   46.425   13.266   19.571   8.4244 26.85467 15.71502 
1 1 1   11   10   12 o   20.461   8.3386   1.8491   6.3271   6.7877   15.065   0.7914   6.9718   32.743   13.033   20.510   8.5920 12.23261 15.61013 
1 1 1   11   10   13 o   17.694   8.1641  -6.3237   7.9236   3.7752   15.331 -10.0048   9.2557   31.312   12.895   18.043   8.4886 13.26895 15.43828 
1 1 1   11   10   14 o  170.003   3.5888  340.578   14.360  322.636   25.316  349.088   17.436  165.208   6.5106  172.062   4.3055 -6.854431 7.805409 
1 1 1   11   10   15 o  102.769   4.2903  124.538   10.378  121.781   19.242  125.669   12.324  101.042   8.1606  103.194   5.0739 -2.152260 9.609320 
1 1 1   11   10   16 o  156.601   3.6383  289.030   13.410  324.545   25.537  275.506   15.758  165.672   6.5489  152.843   4.3804 12.82886 7.878825 
1 1 1   11   10   17 o   36.392   9.7264   16.300   8.4908  -0.0190   15.934   22.772   10.034   29.959   12.788   42.891   10.106 -12.93254 16.29869 
1 1 1   11   10   18 o  294.967   3.4447  1025.37   23.915  1029.65   33.981  1021.16   33.664  295.371   4.8879  294.155   4.8623 1.215759 6.894444 
1 1 1   11   10   19 o  129.057   3.3598  196.289   10.206  162.908   13.697  237.953   15.302  117.475   4.9537  142.009   4.5781 -24.53423 6.745205 
1 1 1   11   10   20 f  143.419   3.2510  242.403   10.974  252.439   15.671  232.746   15.372  146.259   4.5523  140.430   4.6509 5.828918 6.508013 
1 1 1   11   10   21 o   96.667   3.9483  110.208   8.9832  116.039   12.697  104.364   12.711   98.943   5.4735   93.776   5.7872 5.166809 7.965641 
1 1 1   11   10   22 f  117.153   3.5639  161.816   9.8270  157.577   13.828  166.139   13.968  115.499   5.0869  118.602   5.0036 -3.103546 7.135280 
1 1 1   11   10   23 f  177.446   3.1738  371.106   13.255  372.756   18.651  369.422   18.842  177.711   4.4589  176.907   4.5253 0.8042450 6.352969 
1 1 1   11   10   24 o   55.511   6.3182   36.945   8.1080   43.357   11.561   30.738   11.374   59.806   8.4482   49.870   10.038 9.936737 13.11974 
1 1 1   11   10   25 o   91.168   4.2417   98.081   9.1019   85.401   12.733  111.330   13.016   84.682   6.4365   96.855   5.7351 -12.17335 8.620876 
1 1 1   11   10   26 f   55.834   6.4736   37.403   8.3496   42.725   12.002   32.411   11.623   59.276   8.8755   51.250   9.9948 8.025925 13.36676 
1 1 1   11   10   27 o  134.060   3.4805  211.880   10.982  202.380   15.474  221.522   15.589  130.894   5.0226  136.963   4.8357 -6.068741 6.972187 
1 1 1   11   10   28 f   59.582   6.0760   42.438   8.4016   48.561   11.883   36.319   11.880   63.417   8.1499   54.399   9.6309 9.017223 12.61648 
1 1 1   11   10   29 o  111.234   3.7748  145.936   9.8827  158.048   14.306  134.881   13.668  115.637   5.2563  106.670   5.4623 8.967018 7.580642 
1 1 1   11   10   30 o   70.497   5.2238   59.074   8.6059   63.976   12.280   54.342   12.064   73.061   7.2361   67.177   7.7738 5.883659 10.62044 
1 1 1   11   10   31 o   65.881   5.5919   51.740   8.5890   60.826   12.308   43.116   11.991   71.146   7.4613   59.479   8.8340 11.66757 11.56329 
1 1 1   11   10   32 o   84.787   5.1103   85.380   10.151   98.157   16.617   77.774   12.820   90.394   7.8894   80.612   6.8211 9.781914 10.42924 
1 1 1   11   10   33 o   34.128   12.846   10.959   14.033   0.0000   0.0000   10.959   14.033  ?   ?    34.128   12.846 0.000000 12.84634 
1 1 1   11   10   34 o   32.744   11.582   11.681   11.149   11.681   11.149   0.0000   0.0000   32.744   11.582  ?   ?  0.000000 11.58165 
1 1 1   11   10   35 o   29.652   12.180   4.5231   13.633   25.708   19.227 -16.8978   19.333   45.578   15.245   26.502   12.404 19.07612 19.65336 
1 1 1   11   10   36 o   36.129   10.576   16.444   9.5674   25.808   19.491   13.472   10.981   45.347   15.348   33.851   11.520 11.49574 19.19059 
1 1 1   11   10   37 f   84.395   4.9777   85.169   9.8440   84.553   15.270   85.607   12.877   83.105   7.9017   84.130   6.5548 -1.025589 10.26654 
1 1 1   11   10   38 o   82.654   4.4976   81.631   8.7167   95.423   12.431   68.289   12.226   88.886   5.9764   74.745   7.0324 14.14077 9.228909 
1 1 1   11   10   39 o   46.917   7.3045   27.476   7.8037   38.150   10.995   16.640   11.078   54.816   8.8210   35.897   11.547 18.91921 14.53097 
1 1 1   11   10   40 o   59.101   5.7793   42.654   7.9364   53.211   11.345   32.535   11.107   65.304   7.5181   49.854   9.8147 15.45046 12.36328 
1 1 1   11   10   41 o   54.255   6.1006   36.313   7.6552   38.592   10.492   33.719   11.195   54.889   8.3872   50.533   9.7657 4.355747 12.87300 
1 1 1   11   10   42 o   20.103   8.5977   0.8365   7.2284   1.6727   9.9229  -0.1088   10.551   23.490   10.061   23.117   10.133 0.3726501 14.27924 
1 1 1   11   10   43 o   29.354   9.5646   11.265   7.5850   12.000   10.399   10.430   11.088   30.792   11.151   29.865   11.377 0.9269161 15.93031 
1 1 1   11   10   44 o   55.764   6.1555   38.902   7.9445   44.486   11.245   33.337   11.225   58.246   8.4493   49.281   10.019 8.965237 13.10602 
1 1 1   11   10   45 o   78.765   5.0174   76.105   9.2532   67.157   13.166   84.840   13.008   71.850   7.9165   81.810   6.8175 -9.959412 10.44750 
1 1 1   11   11    0 o  328.605   7.2461  1273.69   55.982  1273.69   55.982  1273.69   55.982  328.605   7.2461  328.605   7.2461 0.000000 0.000000 
1 1 1   11   11    1 o   13.243   9.1034  -6.6443   9.2577  -6.6443   9.2577  -6.6443   9.2577   13.243   9.1034   13.243   9.1034 -0.000000 0.000000 
1 1 1   11   11    3 o   77.420   8.0819   72.961   14.360   72.961   14.360   72.961   14.360   77.420   8.0819   77.420   8.0819 0.000000 0.000000 
1 1 1   11   11    4 o   17.877   11.739  -2.1124   12.434  -2.1124   12.434  -2.1124   12.434   17.877   11.739   17.877   11.739 -0.000000 0.000000 
1 1 1   11   11    5 o  105.392   4.8900  131.662   12.071  131.662   12.071  131.662   12.071  105.392   4.8900  105.392   4.8900 0.000000 0.000000 
1 1 1   11   11    6 o   95.167   5.2512  107.651   11.680  107.651   11.680  107.651   11.680   95.167   5.2512   95.167   5.2512 -0.000000 0.000000 
1 1 1   11   11    7 o  150.811   4.2795  268.474   15.163  268.474   15.163  268.474   15.163  150.811   4.2795  150.811   4.2795 0.000000 0.000000 
1 1 1   11   11    8 o   29.292   12.923   14.587   9.3580   14.587   9.3580   14.587   9.3580   29.292   12.923   29.292   12.923 -0.000000 0.000000 
1 1 1   11   11    9 o   93.992   8.6214  106.837   18.704  106.837   18.704  106.837   18.704   93.992   8.6214   93.992   8.6214 -0.000000 0.000000 
1 1 1   11   11   10 o  175.126   6.4053  362.920   26.322  362.920   26.322  362.920   26.322  175.126   6.4053  175.126   6.4053 0.000000 0.000000 
1 1 1   11   11   11 o   79.164   10.078   77.527   17.947   77.527   17.947   77.527   17.947   79.164   10.078   79.164   10.078 -0.000000 0.000000 
1 1 1   11   11   12 o  193.051   6.4053  440.762   29.032  440.762   29.032  440.762   29.032  193.051   6.4053  193.051   6.4053 0.000000 0.000000 
1 1 1   11   11   13 o  253.844   6.6507  761.293   39.674  761.293   39.674  761.293   39.674  253.844   6.6507  253.844   6.6507 0.000000 0.000000 
1 1 1   11   11   14 o  111.499   7.7653  148.807   20.152  148.807   20.152  148.807   20.152  111.499   7.7653  111.499   7.7653 -0.000000 0.000000 
1 1 1   11   11   15 o   98.645   5.2853  115.651   12.191  115.651   12.191  115.651   12.191   98.645   5.2853   98.645   5.2853 0.000000 0.000000 
1 1 1   11   11   16 o  146.703   4.6034  254.297   15.860  254.297   15.860  254.297   15.860  146.703   4.6034  146.703   4.6034 -0.000000 0.000000 
1 1 1   11   11   17 o   49.249   10.808   32.480   10.966   32.480   10.966   32.480   10.966   49.249   10.808   49.249   10.808 0.000000 0.000000 
1 1 1   11   11   18 o   15.662   10.434  -3.2504   10.411  -3.2504   10.411  -3.2504   10.411   15.662   10.434   15.662   10.434 0.000000 0.000000 
1 1 1   11   11   19 o   31.721   13.581   16.988   10.360   16.988   10.360   16.988   10.360   31.721   13.581   31.721   13.581 0.000000 0.000000 
1 1 1   11   11   20 o   54.342   9.7488   38.108   11.275   38.108   11.275   38.108   11.275   54.342   9.7488   54.342   9.7488 -0.000000 0.000000 
1 1 1   11   11   21 o   14.752   10.052  -6.2367   10.745  -6.2367   10.745  -6.2367   10.745   14.752   10.052   14.752   10.052 -0.000000 0.000000 
1 1 1   11   11   22 o  132.070   4.9450  206.487   15.323  206.487   15.323  206.487   15.323  132.070   4.9450  132.070   4.9450 0.000000 0.000000 
1 1 1   11   11   23 o   35.768   14.021   20.867   11.302   20.867   11.302   20.867   11.302   35.768   14.021   35.768   14.021 0.000000 0.000000 
1 1 1   11   11   24 o   39.788   13.717   24.460   11.565   24.460   11.565   24.460   11.565   39.788   13.717   39.788   13.717 -0.000000 0.000000 
1 1 1   11   11   25 o   12.904   9.0892 -12.5152   10.878 -12.5152   10.878 -12.5152   10.878   12.904   9.0892   12.904   9.0892 -0.000000 0.000000 
1 1 1   11   11   26 o  117.300   5.2751  163.281   14.497  163.281   14.497  163.281   14.497  117.300   5.2751  117.300   5.2751 0.000000 0.000000 
1 1 1   11   11   27 o   20.392   12.342   4.7810   10.915   4.7810   10.915   4.7810   10.915   20.392   12.342   20.392   12.342 0.000000 0.000000 
1 1 1   11   11   28 o  150.344   7.2474  269.296   25.510  269.296   25.510  269.296   25.510  150.344   7.2474  150.344   7.2474 -0.000000 0.000000 
1 1 1   11   11   29 o   87.911   8.2834   94.076   16.790   94.076   16.790   94.076   16.790   87.911   8.2834   87.911   8.2834 -0.000000 0.000000 
1 1 1   11   11   30 o   22.358   13.745   5.1382   14.012   5.1382   14.012   5.1382   14.012   22.358   13.745   22.358   13.745 -0.000000 0.000000 
1 1 1   11   11   32 o   18.339   12.608 -11.4608   17.779 -11.4608   17.779 -11.4608   17.779   18.339   12.608   18.339   12.608 -0.000000 0.000000 
1 1 1   11   11   33 o   16.286   10.748  -1.7606   10.626  -1.7606   10.626  -1.7606   10.626   16.286   10.748   16.286   10.748 0.000000 0.000000 
1 1 1   11   11   34 f   25.737   13.384   12.139   10.540   12.139   10.540   12.139   10.540   25.737   13.384   25.737   13.384 -0.000000 0.000000 
1 1 1   11   11   35 o   53.358   17.703   46.524   19.782   46.524   19.782   46.524   19.782   53.358   17.703   53.358   17.703 0.000000 0.000000 
1 1 1   11   11   36 o  116.886   5.1543  164.031   14.117  164.031   14.117  164.031   14.117  116.886   5.1543  116.886   5.1543 0.000000 0.000000 
1 1 1   11   11   37 o   18.598   12.057   1.5046   12.525   1.5046   12.525   1.5046   12.525   18.598   12.057   18.598   12.057 0.000000 0.000000 
1 1 1   11   11   38 o   22.589   12.765   9.8447   10.413   9.8447   10.413   9.8447   10.413   22.589   12.765   22.589   12.765 0.000000 0.000000 
1 1 1   11   11   39 o   19.208   11.846   5.6407   10.483   5.6407   10.483   5.6407   10.483   19.208   11.846   19.208   11.846 -0.000000 0.000000 
1 1 1   11   11   40 o   14.892   10.085  -2.4712   10.486  -2.4712   10.486  -2.4712   10.486   14.892   10.085   14.892   10.085 -0.000000 0.000000 
1 1 1   11   11   41 o   41.091   13.617   29.845   11.714   29.845   11.714   29.845   11.714   41.091   13.617   41.091   13.617 -0.000000 0.000000 
1 1 1   11   11   42 o   12.476   8.8579 -10.3710   11.044 -10.3710   11.044 -10.3710   11.044   12.476   8.8579   12.476   8.8579 -0.000000 0.000000 
1 1 1   11   11   43 o   39.367   14.318   30.987   12.204   30.987   12.204   30.987   12.204   39.367   14.318   39.367   14.318 0.000000 0.000000 
1 1 1   12    0    0 o  832.059   14.992  8168.35  293.389  8168.35  293.389  8168.35  293.389  832.059   14.992  832.059   14.992 -0.000000 0.000000 
1 1 1   12    0    1 o  233.239   6.1122  641.859   33.502  641.859   33.502  641.859   33.502  233.239   6.1122  233.239   6.1122 -0.000000 0.000000 
1 1 1   12    0    2 o  388.528   7.9227  1780.28   72.383  1780.28   72.383  1780.28   72.383  388.528   7.9227  388.528   7.9227 -0.000000 0.000000 
1 1 1   12    0    3 o  410.625   5.8308  1986.47   56.328  1986.47   56.328  1986.47   56.328  410.625   5.8308  410.625   5.8308 -0.000000 0.000000 
1 1 1   12    0    4 o  511.890   6.9071  3087.50   83.184  3087.50   83.184  3087.50   83.184  511.890   6.9071  511.890   6.9071 -0.000000 0.000000 
1 1 1   12    0    5 o  115.255   4.4823  157.081   12.117  157.081   12.117  157.081   12.117  115.255   4.4823  115.255   4.4823 0.000000 0.000000 
1 1 1   12    0    6 o   24.940   12.172   10.787   8.4290   10.787   8.4290   10.787   8.4290   24.940   12.172   24.940   12.172 0.000000 0.000000 
1 1 1   12    0    7 o  160.017   4.0131  301.977   15.093  301.977   15.093  301.977   15.093  160.017   4.0131  160.017   4.0131 -0.000000 0.000000 
1 1 1   12    0    8 o  195.537   4.0550  450.658   18.644  450.658   18.644  450.658   18.644  195.537   4.0550  195.537   4.0550 -0.000000 0.000000 
1 1 1   12    0    9 o  166.465   4.0089  326.762   15.686  326.762   15.686  326.762   15.686  166.465   4.0089  166.465   4.0089 0.000000 0.000000 
1 1 1   12    0   10 o  352.542   5.2266  1464.28   43.347  1464.28   43.347  1464.28   43.347  352.542   5.2266  352.542   5.2266 -0.000000 0.000000 
1 1 1   12    0   11 o   63.706   5.9315   49.021   8.7168   49.021   8.7168   49.021   8.7168   63.706   5.9315   63.706   5.9315 -0.000000 0.000000 
1 1 1   12    0   12 o   8.6902   6.3207 -16.1854   7.3560 -16.1854   7.3560 -16.1854   7.3560   8.6902   6.3207   8.6902   6.3207 -0.000000 0.000000 
1 1 1   12    0   13 o  279.749   4.5934  922.100   30.227  922.100   30.227  922.100   30.227  279.749   4.5934  279.749   4.5934 -0.000000 0.000000 
1 1 1   12    0   14 o  251.296   4.3927  744.130   25.964  744.130   25.964  744.130   25.964  251.296   4.3927  251.296   4.3927 0.000000 0.000000 
1 1 1   12    0   15 o  724.724   9.3289  6195.24  159.069  6195.24  159.069  6195.24  159.069  724.724   9.3289  724.724   9.3289 -0.000000 0.000000 
1 1 1   12    0   16 o  160.396   4.1126  303.470   15.503  303.470   15.503  303.470   15.503  160.396   4.1126  160.396   4.1126 -0.000000 0.000000 
1 1 1   12    0   17 o  119.558   4.2243  168.915   11.853  168.915   11.853  168.915   11.853  119.558   4.2243  119.558   4.2243 -0.000000 0.000000 
1 1 1   12    0   18 o  373.132   5.4559  1640.71   47.892  1640.71   47.892  1640.71   47.892  373.132   5.4559  373.132   5.4559 -0.000000 0.000000 
1 1 1   12    0   19 o  259.412   6.6411  794.388   40.489  794.388   40.489  794.388   40.489  259.412   6.6411  259.412   6.6411 -0.000000 0.000000 
1 1 1   12    0   20 o  326.188   5.0028  1253.85   38.388  1253.85   38.388  1253.85   38.388  326.188   5.0028  326.188   5.0028 -0.000000 0.000000 
1 1 1   12    0   21 o  199.328   4.1222  468.398   19.321  468.398   19.321  468.398   19.321  199.328   4.1222  199.328   4.1222 0.000000 0.000000 
1 1 1   12    0   22 o  196.726   5.3479  456.834   24.721  456.834   24.721  456.834   24.721  196.726   5.3479  196.726   5.3479 -0.000000 0.000000 
1 1 1   12    0   23 f  362.647   7.3404  1552.10   62.596  1552.10   62.596  1552.10   62.596  362.647   7.3404  362.647   7.3404 -0.000000 0.000000 
1 1 1   12    0   24 o  470.144   6.4718  2606.12   71.584  2606.12   71.584  2606.12   71.584  470.144   6.4718  470.144   6.4718 -0.000000 0.000000 
1 1 1   12    0   25 o  234.728   4.3269  649.469   23.887  649.469   23.887  649.469   23.887  234.728   4.3269  234.728   4.3269 0.000000 0.000000 
1 1 1   12    0   26 o  164.123   4.0561  317.764   15.647  317.764   15.647  317.764   15.647  164.123   4.0561  164.123   4.0561 -0.000000 0.000000 
1 1 1   12    0   27 o  614.523   8.0956  4457.84  117.047  4457.84  117.047  4457.84  117.047  614.523   8.0956  614.523   8.0956 0.000000 0.000000 
1 1 1   12    0   28 o  278.461   4.6616  914.152   30.533  914.152   30.533  914.152   30.533  278.461   4.6616  278.461   4.6616 -0.000000 0.000000 
1 1 1   12    0   29 o  133.515   8.4005  212.978   26.159  212.978   26.159  212.978   26.159  133.515   8.4005  133.515   8.4005 -0.000000 0.000000 
1 1 1   12    0   30 o  266.221   7.1751  838.263   44.885  838.263   44.885  838.263   44.885  266.221   7.1751  266.221   7.1751 0.000000 0.000000 
1 1 1   12    0   31 o  258.263   4.7719  786.858   28.985  786.858   28.985  786.858   28.985  258.263   4.7719  258.263   4.7719 0.000000 0.000000 
1 1 1   12    0   32 o  259.011   4.7453  791.487   28.907  791.487   28.907  791.487   28.907  259.011   4.7453  259.011   4.7453 0.000000 0.000000 
1 1 1   12    0   33 o  202.517   4.6011  484.135   21.906  484.135   21.906  484.135   21.906  202.517   4.6011  202.517   4.6011 -0.000000 0.000000 
1 1 1   12    0   34 o   50.281   11.312   34.107   11.683   34.107   11.683   34.107   11.683   50.281   11.312   50.281   11.312 0.000000 0.000000 
1 1 1   12    0   35 o  118.057   9.0349  167.908   24.767  167.908   24.767  167.908   24.767  118.057   9.0349  118.057   9.0349 -0.000000 0.000000 
1 1 1   12    0   36 o  228.573   7.1411  619.347   38.333  619.347   38.333  619.347   38.333  228.573   7.1411  228.573   7.1411 -0.000000 0.000000 
1 1 1   12    0   38 o   84.776   11.688   90.529   22.058   90.529   22.058   90.529   22.058   84.776   11.688   84.776   11.688 0.000000 0.000000 
1 1 1   12    0   39 o   15.493   10.366  -3.5329   10.466  -3.5329   10.466  -3.5329   10.466   15.493   10.366   15.493   10.366 0.000000 0.000000 
1 1 1   12    0   40 o   53.889   9.3985   37.637   10.835   37.637   10.835   37.637   10.835   53.889   9.3985   53.889   9.3985 0.000000 0.000000 
1 1 1   12    0   41 o   96.287   5.6640  111.140   12.735  111.140   12.735  111.140   12.735   96.287   5.6640   96.287   5.6640 0.000000 0.000000 
1 1 1   12    0   42 o  118.116   6.3794  167.904   17.617  167.904   17.617  167.904   17.617  118.116   6.3794  118.116   6.3794 -0.000000 0.000000 
1 1 1   12    0   43 o   71.767   9.2162   65.717   14.863   65.717   14.863   65.717   14.863   71.767   9.2162   71.767   9.2162 0.000000 0.000000 
1 1 1   12    0   44 o   92.029   6.1741  103.293   13.235  103.293   13.235  103.293   13.235   92.029   6.1741   92.029   6.1741 -0.000000 0.000000 
1 1 1   12    0   45 o   66.539   8.1207   56.937   12.212   56.937   12.212   56.937   12.212   66.539   8.1207   66.539   8.1207 0.000000 0.000000 
1 1 1   12    0   46 o   89.282   6.3576   99.033   13.204   99.033   13.204   99.033   13.204   89.282   6.3576   89.282   6.3576 -0.000000 0.000000 
1 1 1   12    0   47 o   39.275   14.125   27.908   11.951   27.908   11.951   27.908   11.951   39.275   14.125   39.275   14.125 0.000000 0.000000 
1 1 1   12    0   48 f  127.136   5.4390  200.006   16.208  200.006   16.208  200.006   16.208  127.136   5.4390  127.136   5.4390 0.000000 0.000000 
1 1 1   12    0   49 o   13.048   9.2236  -9.0133   11.534  -9.0133   11.534  -9.0133   11.534   13.048   9.2236   13.048   9.2236 -0.000000 0.000000 
1 1 1   12    0   50 o   9.6922   7.1389 -28.2851   11.651 -28.2851   11.651 -28.2851   11.651   9.6922   7.1389   9.6922   7.1389 0.000000 0.000000 
1 1 1   12    1    0 o  136.076   5.9663  219.274   19.025  219.274   19.025  219.274   19.025  136.076   5.9663  136.076   5.9663 -0.000000 0.000000 
1 1 1   12    1    1 o  619.773   11.493  4545.11  167.660  4545.11  167.660   0.0000   0.0000  619.773   11.493  ?   ?  0.000000 11.49347 
1 1 1   12    1    2 o  245.204   6.1476  708.683   35.480  708.683   35.480   0.0000   0.0000  245.204   6.1476  ?   ?  0.000000 6.147599 
1 1 1   12    1    3 o  554.494   7.3739  3626.53   96.237  3740.85  141.728  3528.72  131.093  562.463   10.706  546.403   10.193 16.05951 14.78235 
1 1 1   12    1    4 o  290.889   4.6699  996.709   31.973  970.169   43.579  1027.65   47.054  286.871   6.4542  295.221   6.7717 -8.350311 9.354792 
1 1 1   12    1    5 o  212.004   4.1029  529.313   20.473  521.311   28.096  538.372   29.893  210.327   5.6755  213.727   5.9425 -3.399994 8.217330 
1 1 1   12    1    6 o  245.694   4.3027  710.966   24.882  662.543   32.481  779.742   38.710  237.102   5.8203  257.181   6.3949 -20.07898 8.647067 
1 1 1   12    1    7 o  165.860   3.8710  323.952   15.112  307.998   20.265  343.936   22.680  161.678   5.3255  170.837   5.6405 -9.159668 7.757336 
1 1 1   12    1    8 o   49.944   6.5730   29.916   7.5390   23.831   9.9209   38.232   11.598   44.047   9.8199   56.190   9.0790 -12.14270 13.37383 
1 1 1   12    1    9 o  159.466   3.8832  299.464   14.575  274.786   19.058  334.230   22.620  152.710   5.3023  168.403   5.7069 -15.69305 7.789945 
1 1 1   12    1   10 o  279.916   4.5321  922.940   29.859  885.847   39.782  970.793   45.185  274.125   6.1658  286.924   6.6909 -12.79868 9.098664 
1 1 1   12    1   11 f  172.130   3.8697  348.920   15.678  350.038   21.450  347.638   22.971  172.354   5.2876  171.745   5.6827 0.6089325 7.762218 
1 1 1   12    1   12 o  277.118   4.5220  904.610   29.495  854.013   38.595  975.646   45.731  269.151   6.0924  287.623   6.7552 -18.47168 9.096728 
1 1 1   12    1   13 o   15.532   7.3285  -7.9885   6.9895 -15.5454   9.0352   3.2737   11.030   15.892   7.7131   27.065   11.017 -11.17290 13.44904 
1 1 1   12    1   14 o  362.749   5.2980  1550.69   45.234  1530.38   62.058  1573.71   66.072  360.141   7.3212  365.155   7.6877 -5.013641 10.61601 
1 1 1   12    1   15 o   74.335   4.2516   65.300   7.4077   72.896   11.385   59.723   9.7547   78.382   6.2226   70.933   5.8963 7.449463 8.572435 
1 1 1   12    1   16 o   34.828   7.9606   14.894   6.3832   20.780   9.4497   9.9539   8.6568   41.101   9.8886   30.163   10.228 10.93803 14.22695 
1 1 1   12    1   17 o  135.592   3.2554  216.486   10.389  228.285   16.798  209.177   13.222  139.181   5.1278  133.259   4.2154 5.922119 6.638096 
1 1 1   12    1   18 o   56.829   5.0036   38.351   6.6244   21.604   9.4194   54.741   9.3180   41.906   9.7357   67.884   5.8902 -25.97817 11.37889 
1 1 1   12    1   19 o  393.065   8.1422  1824.82   75.328   0.0000   0.0000  1824.82   75.328  ?   ?   393.065   8.1422 0.000000 8.142220 
1 1 1   12    1   20 o  447.726   8.9410  2369.54   94.220   0.0000   0.0000  2369.54   94.220  ?   ?   447.726   8.9410 0.000000 8.941015 
1 1 1   12    1   21 o  163.857   3.1563  316.146   12.173  304.793   19.129  323.872   15.780  160.817   5.0538  165.817   4.0432 -4.999619 6.472157 
1 1 1   12    1   22 o  128.384   3.6692  194.119   11.087  224.995   15.936  165.152   15.435  138.176   4.9000  118.361   5.5407 19.81567 7.396615 
1 1 1   12    1   23 o   52.736   5.6291   33.159   6.8791   34.934   9.0111   30.680   10.650   53.917   7.2875   50.133   9.3701 3.783623 11.87040 
1 1 1   12    1   24 o   82.721   3.6792   80.590   7.1634   93.608   10.347   68.605   9.9274   88.986   4.9598   76.081   5.5828 12.90511 7.467795 
1 1 1   12    1   25 o  405.657   4.6611  1939.01   44.503  1887.94   73.024  1969.19   56.132  399.836   7.7595  408.656   5.8358 -8.820526 9.709125 
1 1 1   12    1   26 o  336.369   5.1507  1333.63   40.779   0.0000   0.0000  1333.63   40.779  ?   ?   336.369   5.1507 0.000000 5.150731 
1 1 1   12    1   27 o  207.048   4.1491  505.040   20.220   0.0000   0.0000  505.040   20.220  ?   ?   207.048   4.1491 0.000000 4.149127 
1 1 1   12    1   28 o  116.212   4.2686  159.127   11.676   0.0000   0.0000  159.127   11.676  ?   ?   116.212   4.2686 0.000000 4.268589 
1 1 1   12    1   29 o  154.362   3.2869  280.630   11.942   0.0000   0.0000  280.630   11.942  ?   ?   154.362   3.2869 0.000000 3.286941 
1 1 1   12    1   30 o   55.523   4.8641   36.623   6.2925   0.0000   0.0000   36.623   6.2925  ?   ?    55.523   4.8641 0.000000 4.864141 
1 1 1   12    1   31 o  210.350   3.3715  521.202   16.692   0.0000   0.0000  521.202   16.692  ?   ?   210.350   3.3715 0.000000 3.371484 
1 1 1   12    1   32 o  168.433   5.1394  334.607   20.374  298.462   29.349  368.231   28.307  158.841   7.8502  176.545   6.8123 -17.70380 10.39387 
1 1 1   12    1   33 o  301.140   5.2109  1069.67   36.934  1088.54   53.744  1052.78   50.841  303.407   7.5259  298.436   7.2380 4.971191 10.44167 
1 1 1   12    1   34 o   95.513   5.1858  107.916   11.614  106.348   13.626  112.083   22.210   94.716   6.1454   96.705   9.8973 -1.989479 11.64996 
1 1 1   12    1   35 o  148.061   4.0758  258.344   14.204  249.964   16.702  280.241   26.998  145.597   4.8738  153.960   7.4503 -8.362976 8.902839 
1 1 1   12    1   36 o  195.594   3.2292  450.631   14.866  454.309   21.251  447.106   20.803  196.299   4.5996  194.742   4.5386 1.557617 6.461835 
1 1 1   12    1   37 o  111.426   4.6450  146.413   12.182  172.324   17.276  120.785   17.181  120.643   6.1038  100.797   7.2912 19.84606 9.508837 
1 1 1   12    1   38 o   90.827   4.2714   97.277   9.1313   91.723   12.761  103.104   13.071   87.883   6.2094   93.229   5.9886 -5.345978 8.626731 
1 1 1   12    1   39 o  115.901   4.5199  158.505   12.330  107.760   24.228  176.241   14.324   94.316   11.128  122.179   4.9810 -27.86374 12.19229 
1 1 1   12    1   40 o   47.076   9.0858   27.286   9.7025   20.245   21.351   29.119   10.892   44.095   15.976   48.523   9.8731 -4.428093 18.78072 
1 1 1   12    1   41 o   77.143   5.8362   70.890   10.518   83.963   22.870   67.384   11.845   82.495   12.142   75.038   6.7801 7.457260 13.90664 
1 1 1   12    1   42 o  102.330   4.9852  123.964   12.007  131.901   17.197  116.415   16.772  105.030   6.9964   98.578   7.2803 6.452583 10.09714 
1 1 1   12    1   43 o   89.478   5.3846   95.367   11.287   98.310   16.106   92.527   15.823   90.312   7.6490   87.566   7.7576 2.745537 10.89435 
1 1 1   12    1   44 o  120.462   3.7009  171.631   10.493  164.731   14.859  178.495   14.820  117.692   5.3640  122.563   5.1375 -4.870995 7.427404 
1 1 1   12    1   45 o   39.027   8.9586   19.261   8.0551   10.170   11.201   28.999   11.593   31.294   11.536   47.603   10.617 -16.30919 15.67780 
1 1 1   12    1   46 o  102.061   4.1167  123.678   9.8891  139.435   14.231  108.964   13.752  107.815   5.6275   95.085   6.1783 12.73066 8.357044 
1 1 1   12    1   47 o   31.100   9.9056   11.983   8.1673   9.5601   11.124   14.817   12.030   30.474   11.444   34.951   12.053 -4.477068 16.62029 
1 1 1   12    1   48 o   57.236   6.6311   40.192   8.7676   29.378   12.292   51.391   12.509   47.111   11.242   64.036   8.5102 -16.92533 14.10009 
1 1 1   12    1   49 o   65.209   7.4941   52.801   11.293   9.2363   23.479   65.912   12.881   36.790   15.608   72.875   7.6223 -36.08450 17.36964 
1 1 1   12    1   50 o   26.149   9.9772   6.8061   8.5356   6.9729   12.098   6.6408   12.045   28.849   11.612   28.605   11.560 0.2443333 16.38510 
1 1 1   12    2    1 o  396.969   5.6794  1857.08   53.065  1857.08   53.065   0.0000   0.0000  396.969   5.6794  ?   ?  0.000000 5.679431 
1 1 1   12    2    2 o  331.892   4.1356  1297.27   32.306  1311.14   39.941  1271.03   54.940  333.598   5.0868  328.283   7.1104 5.315918 8.742631 
1 1 1   12    2    3 o  196.449   2.9189  454.333   13.496  512.468   20.562  410.328   17.889  208.598   4.1880  186.660   4.0719 21.93781 5.841238 
1 1 1   12    2    4 o  218.706   2.9710  563.123   15.294  535.284   20.867  595.431   22.480  213.192   4.1586  224.847   4.2478 -11.65504 5.944534 
1 1 1   12    2    5 o  226.258   3.4194  602.765   18.210  550.224   28.714  638.111   23.551  216.077   5.6460  232.763   4.2989 -16.68625 7.096364 
1 1 1   12    2    6 o  202.163   3.3336  481.207   15.862  572.542   29.871  445.337   18.719  220.408   5.7580  194.458   4.0900 25.94972 7.062763 
1 1 1   12    2    7 o  487.001   5.3933  2794.75   61.820  2712.66  102.231  2842.06   77.620  479.226   9.0635  490.930   6.7175 -11.70395 11.28150 
1 1 1   12    2    8 f  202.322   3.2926  481.965   15.679  515.023   27.602  466.217   19.052  209.047   5.6099  198.963   4.0683 10.08418 6.929760 
1 1 1   12    2    9 o   79.316   4.0142   74.281   7.4696   73.590   11.772   74.746   9.6643   78.743   6.4073   79.477   5.1949 -0.7341156 8.248625 
1 1 1   12    2   10 f  194.566   3.2653  445.728   14.953  486.392   26.425  426.573   18.136  203.153   5.5264  190.314   4.0488 12.83891 6.850837 
1 1 1   12    2   11 o  127.634   3.2491  191.808   9.7606  151.661   14.638  223.949   13.097  113.440   5.4824  137.895   4.0354 -24.45467 6.807406 
1 1 1   12    2   12 o  173.829   3.1884  355.773   13.045  346.135   21.129  361.710   16.583  171.385   5.2379  175.247   4.0203 -3.861725 6.602886 
1 1 1   12    2   13 o  346.309   4.2035  1412.62   34.263  1529.76   63.898  1365.34   40.592  360.030   7.5405  340.397   5.0665 19.63370 9.084481 
1 1 1   12    2   14 o   43.825   6.4265   23.130   6.4320   24.282   9.4758   22.146   8.7588   44.498   9.3450   42.492   9.0358 2.006207 12.99903 
1 1 1   12    2   15 o   81.875   3.9886   78.955   7.6862   51.039   11.112  104.562   10.643   65.355   7.3516   94.080   4.8226 -28.72500 8.792236 
1 1 1   12    2   16 o  289.364   3.7744  986.135   25.706  934.488   40.918  1019.81   33.041  281.506   6.1756  294.197   4.7716 -12.69104 7.804247 
1 1 1   12    2   17 o   91.412   3.7873   98.414   8.1485   94.054   11.979  102.170   11.117   89.134   5.7403   92.971   5.0998 -3.836044 7.678479 
1 1 1   12    2   18 o  115.182   3.3975  156.231   9.2106  129.249   13.318  180.970   12.752  104.572   5.4296  123.941   4.3714 -19.36839 6.970641 
1 1 1   12    2   19 o  238.531   3.4730  670.041   19.498  700.889   33.325  653.984   24.043  243.811   5.8073  235.611   4.3357 8.200272 7.247244 
1 1 1   12    2   20 o   46.720   9.0070   26.674   9.5453   0.0000   0.0000   26.674   9.5453  ?   ?    46.720   9.0070 0.000000 9.006961 
1 1 1   12    2   21 f  296.815   6.9287  1039.65   48.405   0.0000   0.0000  1039.65   48.405  ?   ?   296.815   6.9287 0.000000 6.928735 
1 1 1   12    2   22 o  159.223   4.9148  298.771   18.419  298.771   18.419   0.0000   0.0000  159.223   4.9148  ?   ?  0.000000 4.914810 
1 1 1   12    2   23 o  129.930   4.7854  198.934   14.634  198.934   14.634   0.0000   0.0000  129.930   4.7854  ?   ?  0.000000 4.785422 
1 1 1   12    2   24 o  125.027   7.2659  185.144   21.289   0.0000   0.0000  185.144   21.289  ?   ?   125.027   7.2659 0.000000 7.265941 
1 1 1   12    2   25 o  325.345   7.3891  1249.73   56.582   0.0000   0.0000  1249.73   56.582  ?   ?   325.345   7.3891 0.000000 7.389086 
1 1 1   12    2   26 f  145.939   4.5097  250.960   15.490   0.0000   0.0000  250.960   15.490  ?   ?   145.939   4.5097 0.000000 4.509685 
1 1 1   12    2   27 o  287.939   4.8216  977.180   32.676   0.0000   0.0000  977.180   32.676  ?   ?   287.939   4.8216 0.000000 4.821558 
1 1 1   12    2   28 o   60.214   7.4254   43.474   10.301   0.0000   0.0000   43.474   10.301  ?   ?    60.214   7.4254 0.000000 7.425399 
1 1 1   12    2   29 o   81.825   5.5150   79.329   10.559   0.0000   0.0000   79.329   10.559  ?   ?    81.825   5.5150 0.000000 5.514966 
1 1 1   12    2   30 o  110.936   4.5234  145.070   11.811   0.0000   0.0000  145.070   11.811  ?   ?   110.936   4.5234 0.000000 4.523392 
1 1 1   12    2   31 o  293.979   4.7326  1018.99   32.747   0.0000   0.0000  1018.99   32.747  ?   ?   293.979   4.7326 0.000000 4.732627 
1 1 1   12    2   32 o  210.745   4.5493  523.609   22.565   0.0000   0.0000  523.609   22.565  ?   ?   210.745   4.5493 0.000000 4.549256 
1 1 1   12    2   33 o  275.105   3.7528  891.749   24.300   0.0000   0.0000  891.749   24.300  ?   ?   275.105   3.7528 0.000000 3.752841 
1 1 1   12    2   34 o  261.784   4.7288  808.031   29.137   0.0000   0.0000  808.031   29.137  ?   ?   261.784   4.7288 0.000000 4.728844 
1 1 1   12    2   35 o  299.928   4.9629  1060.88   35.034   0.0000   0.0000  1060.88   35.034  ?   ?   299.928   4.9629 0.000000 4.962861 
1 1 1   12    2   36 o  235.637   3.6920  654.242   20.476  642.917   33.639  660.908   25.809  233.337   6.1251  236.751   4.6315 -3.413788 7.679042 
1 1 1   12    2   37 o  104.572   7.1428  129.938   17.475   0.0000   0.0000  129.938   17.475  ?   ?   104.572   7.1428 0.000000 7.142802 
1 1 1   12    2   38 o   50.580   7.4326   30.934   8.5845   22.311   13.126   37.377   11.347   42.705   12.355   55.405   9.0113 -12.70076 15.29244 
1 1 1   12    2   39 o   99.837   4.2362  117.591   9.9543  109.214   14.967  124.235   13.330   95.810   6.6787  102.379   5.5527 -6.568527 8.685493 
1 1 1   12    2   40 f  141.838   3.7229  237.309   12.428  247.290   20.172  231.201   15.779  144.531   5.9297  139.893   4.7923 4.637665 7.624165 
1 1 1   12    2   41 o  125.805   3.8647  186.833   11.444  180.819   17.948  190.952   14.854  123.311   6.2039  127.056   4.9672 -3.744553 7.947412 
1 1 1   12    2   42 o   93.113   5.2715  103.079   11.505   94.763   15.923  112.164   16.643   88.745   7.6996   96.687   7.3687 -7.942230 10.65752 
1 1 1   12    2   43 o   82.717   6.4615   82.065   12.480   0.0000   0.0000   82.065   12.480  ?   ?    82.717   6.4615 0.000000 6.461468 
1 1 1   12    2   44 o   98.663   5.7130  116.391   13.210   0.0000   0.0000  116.391   13.210  ?   ?    98.663   5.7130 0.000000 5.712990 
1 1 1   12    2   45 o   80.338   5.8748   77.581   11.031   60.556   23.886   82.197   12.437   66.925   15.473   82.530   6.4542 -15.60430 16.76535 
1 1 1   12    2   46 o   59.494   5.9984   42.890   8.2849   48.076   11.812   37.869   11.623   62.264   8.2646   54.750   9.3557 7.514095 12.48329 
1 1 1   12    2   47 o   24.062   9.4054   4.7942   7.7191   2.1077   10.804   7.5955   11.033   25.223   10.638   28.942   11.263 -3.718893 15.49265 
1 1 1   12    2   48 o   19.398   8.6059  -1.9767   7.8293  -2.1290   11.084  -1.8250   11.061   23.138   10.254   23.261   10.279 -0.1232204 14.51863 
1 1 1   12    2   49 o   27.985   9.9363   9.0567   8.2138   14.003   11.871   4.5137   11.377   33.772   11.950   26.892   11.096 6.879356 16.30712 
1 1 1   12    2   50 f   16.731   7.8905  -7.9805   8.0870   4.3648   11.795 -18.9317   11.109   26.981   11.228   17.078   8.3468 9.903233 13.99097 
1 1 1   12    3    0 o   73.684   8.3590   66.389   14.015   66.389   14.015   66.389   14.015   73.684   8.3590   73.684   8.3590 0.000000 0.000000 
1 1 1   12    3    1 o  520.567   6.9993  3196.29   85.759  3232.68  123.387  3162.28  119.280  522.905   10.025  517.234   9.7979 5.671387 14.01811 
1 1 1   12    3    2 o  561.031   7.4523  3713.64   98.407  3713.64   98.407   0.0000   0.0000  561.031   7.4523  ?   ?  0.000000 7.452316 
1 1 1   12    3    3 o  255.658   3.1273  769.543   18.818  811.128   27.746  734.120   25.608  262.412   4.4924  249.652   4.3582 12.76039 6.258984 
1 1 1   12    3    4 o  159.740   2.8497  300.405   10.714  282.568   14.705  320.590   15.643  154.895   4.0335  164.988   4.0283 -10.09271 5.700554 
1 1 1   12    3    5 o  468.116   4.5420  2581.33   50.043  2695.48   74.836  2488.99   67.305  478.090   6.6505  459.472   6.2236 18.61819 9.108397 
1 1 1   12    3    6 o  330.818   3.5578  1288.71   27.702  1257.19   38.139  1323.91   40.305  326.655   4.9605  335.199   5.1087 -8.543457 7.120759 
1 1 1   12    3    7 o  104.445   3.0960  128.438   7.6110  133.811   10.777  123.091   10.750  106.585   4.2959  102.223   4.4681 4.362518 6.198301 
1 1 1   12    3    8 o  347.357   3.6609  1420.86   29.930  1472.56   44.039  1376.49   40.801  353.494   5.2931  341.788   5.0718 11.70602 7.330805 
1 1 1   12    3    9 o  324.984   3.5151  1243.67   26.887  1293.76   39.670  1201.11   36.567  331.353   5.0866  319.286   4.8659 12.06702 7.039200 
1 1 1   12    3   10 o  251.100   3.0758  742.360   18.178  741.352   25.694  743.370   25.722  250.870   4.3514  251.211   4.3503 -0.3414307 6.153062 
1 1 1   12    3   11 o   96.755   3.2014  110.227   7.2905   99.111   10.005  122.813   10.646   91.602   4.6557  102.105   4.4298 -10.50330 6.426406 
1 1 1   12    3   12 o   99.821   3.1340  117.324   7.3633  136.734   10.598   99.212   10.238  107.742   4.1794   91.640   4.7628 16.10182 6.336533 
1 1 1   12    3   13 o  114.115   3.0209  153.325   8.1139  147.426   11.236  159.753   11.730  111.871   4.2671  116.454   4.2795 -4.582832 6.043345 
1 1 1   12    3   14 o  211.070   3.4632  524.628   17.205  573.650   33.181  506.602   20.121  220.539   6.3924  207.384   4.1221 13.15462 7.606210 
1 1 1   12    3   15 o  301.573   3.3794  1070.97   23.987  1056.09   33.449  1086.72   34.418  299.379   4.7469  303.685   4.8152 -4.305969 6.761600 
1 1 1   12    3   16 f  152.393   2.8970  273.433   10.391  289.274   14.832  258.163   14.562  156.710   4.0212  148.038   4.1793 8.672073 5.799731 
1 1 1   12    3   17 o  159.668   2.8729  300.163   10.797  299.630   14.974  300.740   15.582  159.491   3.9889  159.780   4.1433 -0.2893372 5.751385 
1 1 1   12    3   18 o  148.395   2.8954  259.278   10.113  267.738   14.185  250.533   14.422  150.763   3.9974  145.831   4.2017 4.931564 5.799423 
1 1 1   12    3   19 o   29.092   8.2037   10.262   5.8600   26.186   7.8334  -9.9740   8.8306   46.527   7.4011   17.491   8.2478 29.03622 11.08162 
1 1 1   12    3   20 o  178.667   3.2095  375.899   13.497  379.030   21.487  373.859   17.346  179.326   5.0907  178.145   4.1369 1.180588 6.559695 
1 1 1   12    3   21 o  143.232   4.3888  241.713   14.796  246.355   24.248  238.960   18.675  144.464   7.1314  142.363   5.5734 2.100311 9.050963 
1 1 1   12    3   22 o  154.163   5.5708  280.212   20.213   0.0000   0.0000  280.212   20.213  ?   ?   154.163   5.5708 0.000000 5.570763 
1 1 1   12    3   23 o  290.001   4.7145  991.052   32.180   0.0000   0.0000  991.052   32.180  ?   ?   290.001   4.7145 0.000000 4.714534 
1 1 1   12    3   24 o  331.182   5.1434  1292.87   40.093   0.0000   0.0000  1292.87   40.093  ?   ?   331.182   5.1434 0.000000 5.143414 
1 1 1   12    3   25 o  246.860   6.5815  719.129   38.240   0.0000   0.0000  719.129   38.240  ?   ?   246.860   6.5815 0.000000 6.581512 
1 1 1   12    3   26 o  216.512   4.2903  552.340   21.863   0.0000   0.0000  552.340   21.863  ?   ?   216.512   4.2903 0.000000 4.290296 
1 1 1   12    3   27 o  108.351   4.8149  138.385   12.279   0.0000   0.0000  138.385   12.279  ?   ?   108.351   4.8149 0.000000 4.814857 
1 1 1   12    3   28 o  153.694   3.5002  278.246   12.662   0.0000   0.0000  278.246   12.662  ?   ?   153.694   3.5002 0.000000 3.500181 
1 1 1   12    3   29 o  103.063   4.0737  125.172   9.8818   0.0000   0.0000  125.172   9.8818  ?   ?   103.063   4.0737 0.000000 4.073674 
1 1 1   12    3   30 o  199.951   4.4842  471.317   21.104   0.0000   0.0000  471.317   21.104  ?   ?   199.951   4.4842 0.000000 4.484225 
1 1 1   12    3   31 o  150.506   3.5568  266.879   12.600   0.0000   0.0000  266.879   12.600  ?   ?   150.506   3.5568 0.000000 3.556809 
1 1 1   12    3   32 o  351.662   5.2781  1459.00   43.687   0.0000   0.0000  1459.00   43.687  ?   ?   351.662   5.2781 0.000000 5.278105 
1 1 1   12    3   33 o  114.528   3.8719  154.567   10.437   0.0000   0.0000  154.567   10.437  ?   ?   114.528   3.8719 0.000000 3.871921 
1 1 1   12    3   34 o  129.663   3.6749  198.092   11.215   0.0000   0.0000  198.092   11.215  ?   ?   129.663   3.6749 0.000000 3.674876 
1 1 1   12    3   35 o  128.436   3.7406  194.374   11.308   0.0000   0.0000  194.374   11.308  ?   ?   128.436   3.7406 0.000000 3.740628 
1 1 1   12    3   36 o   75.117   4.9524   66.850   8.7068   0.0000   0.0000   66.850   8.7068  ?   ?    75.117   4.9524 0.000000 4.952445 
1 1 1   12    3   37 o   93.355   4.6017  102.800   10.111   0.0000   0.0000  102.800   10.111  ?   ?    93.355   4.6017 0.000000 4.601684 
1 1 1   12    3   38 o   55.843   6.9013   37.474   8.8778   43.355   13.153   32.554   12.032   59.594   9.7119   51.357   10.312 8.236774 14.16525 
1 1 1   12    3   39 o  127.393   3.8160  191.422   11.442  206.768   18.387  181.725   14.617  132.193   5.9097  124.024   5.0073 8.169159 7.745800 
1 1 1   12    3   40 o  123.494   3.8806  179.989   11.280  175.305   17.470  183.337   14.771  121.467   6.1305  124.516   5.0401 -3.048912 7.936356 
1 1 1   12    3   41 o  122.756   4.4264  178.146   12.789  174.615   17.142  182.578   19.206  121.303   6.0041  123.757   6.6177 -2.454010 8.935453 
1 1 1   12    3   42 o   34.138   10.613   14.146   9.4298   11.510   12.171   18.103   14.915   33.245   12.060   39.403   13.426 -6.157936 18.04669 
1 1 1   12    3   43 o   38.310   9.2133   18.480   8.2058   22.930   12.424   15.037   10.929   42.440   11.937   35.314   11.480 7.126022 16.56130 
1 1 1   12    3   44 o   72.889   5.4591   63.674   9.2975   53.929   14.017   71.331   12.424   65.895   9.2956   76.757   6.9525 -10.86163 11.60798 
1 1 1   12    3   45 o   57.553   6.5803   40.338   8.7536   47.461   13.319   34.922   11.614   61.458   9.5152   52.455   9.7664 9.002972 13.63531 
1 1 1   12    3   46 f   52.610   9.6952   35.331   11.563   0.0000   0.0000   35.331   11.563  ?   ?    52.610   9.6952 0.000000 9.695217 
1 1 1   12    3   47 o   80.521   6.5774   79.040   12.357   0.0000   0.0000   79.040   12.357  ?   ?    80.521   6.5774 0.000000 6.577419 
1 1 1   12    3   48 o   21.543   9.6934  -3.5601   10.310   0.0000   0.0000  -3.5601   10.310  ?   ?    21.543   9.6934 0.000000 9.693375 
1 1 1   12    3   49 o   50.831   9.7232   33.762   11.209   0.0000   0.0000   33.762   11.209  ?   ?    50.831   9.7232 0.000000 9.723211 
1 1 1   12    4    0 o  363.637   5.3468  1557.91   45.740  1557.91   45.740  1557.91   45.740  363.637   5.3468  363.637   5.3468 -0.000000 0.000000 
1 1 1   12    4    1 o   62.794   5.1255   46.774   7.5093   64.618   14.250   39.913   8.8358   73.498   8.3875   57.799   6.6141 15.69864 10.68160 
1 1 1   12    4    2 o  120.896   4.6025  172.188   13.097  145.742   18.153  200.894   18.913  110.929   6.9885  130.530   6.1560 -19.60071 9.313190 
1 1 1   12    4    3 o  464.101   5.2078  2538.27   56.887  2569.20   70.814  2481.99   95.524  466.750   6.4459  458.333   8.8549 8.417175 10.95262 
1 1 1   12    4    4 o  341.239   4.1900  1371.58   33.653  1387.89   41.765  1341.40   56.822  343.181   5.1706  337.174   7.1601 6.006714 8.831889 
1 1 1   12    4    5 o  144.522   2.8636  245.905   9.7408  259.617   14.037  233.170   13.528  148.466   4.0170  140.699   4.0851 7.767136 5.729209 
1 1 1   12    4    6 o  296.590   3.3437  1035.81   23.342  1085.37   34.572  994.289   31.643  303.506   4.8396  290.507   4.6277 12.99908 6.696083 
1 1 1   12    4    7 o  378.100   3.8784  1683.73   34.515  1651.27   47.680  1719.47   50.028  374.297   5.4122  381.933   5.5651 -7.635223 7.762918 
1 1 1   12    4    8 o   47.589   5.3786   27.033   5.9188   34.434   8.2008   18.986   8.5510   53.624   6.6396   39.292   9.3768 14.33183 11.48946 
1 1 1   12    4    9 o  346.588   3.6602  1414.68   29.858  1415.25   42.213  1414.10   42.238  346.533   5.1755  346.392   5.1807 0.1408081 7.322972 
1 1 1   12    4   10 o  356.829   3.7240  1499.57   31.277  1490.40   43.950  1508.98   44.519  355.603   5.2511  357.809   5.2863 -2.206085 7.451090 
1 1 1   12    4   11 o  383.963   3.9166  1736.46   35.395  1764.74   51.079  1710.35   49.093  386.902   5.6092  380.909   5.4759 5.993195 7.838868 
1 1 1   12    4   12 o  311.220   3.4314  1140.62   25.135  1116.87   34.830  1166.43   36.309  307.864   4.8067  314.612   4.9034 -6.748260 6.866394 
1 1 1   12    4   13 o  238.203   3.0356  668.101   17.019  680.856   24.395  656.007   23.755  240.401   4.3115  235.975   4.2770 4.425659 6.073009 
1 1 1   12    4   14 o   64.203   4.2049   48.769   6.3191   39.964   8.5568   59.331   9.3719   57.854   6.3906   70.710   5.6791 -12.85534 8.549377 
1 1 1   12    4   15 o  507.643   4.8463  3037.01   57.905  3101.62   84.278  2979.24   79.694  512.625   6.9850  502.461   6.7387 10.16443 9.705697 
1 1 1   12    4   16 o  213.734   2.9576  537.890   14.879  521.706   20.632  555.427   21.477  210.438   4.1655  217.131   4.2024 -6.692352 5.917064 
1 1 1   12    4   17 o   74.141   3.7446   64.910   6.5134   62.083   8.6686   68.576   9.8706   72.393   5.1205   76.061   5.5519 -3.668365 7.552752 
1 1 1   12    4   18 o  352.422   5.2435  1464.16   43.494   0.0000   0.0000  1464.16   43.494  ?   ?   352.422   5.2435 0.000000 5.243481 
1 1 1   12    4   19 o   89.150   5.0614   93.983   10.576   0.0000   0.0000   93.983   10.576  ?   ?    89.150   5.0614 0.000000 5.061392 
1 1 1   12    4   20 o  134.403   4.4660  212.853   14.128  188.223   22.232  229.536   18.297  126.018   7.5300  139.521   5.5717 -13.50289 9.367198 
1 1 1   12    4   21 o  345.326   5.2327  1405.82   42.531  1432.14   63.157  1383.98   57.531  348.191   7.7065  342.377   7.1392 5.813873 10.50519 
1 1 1   12    4   22 o   99.371   4.1248  116.334   9.6474  127.739   19.982  112.868   11.016  103.635   8.2604   97.861   4.7828 5.773453 9.545173 
1 1 1   12    4   23 o  204.057   3.5453  490.425   17.028  488.207   32.196  491.286   20.063  203.380   6.7259  204.204   4.1744 -0.8236847 7.916024 
1 1 1   12    4   24 o   45.110   8.2397   24.802   8.4261   39.670   19.721   21.482   9.3196   56.608   14.678   41.768   9.6707 14.84022 17.57780 
1 1 1   12    4   25 o  165.540   3.5737  322.781   13.924  306.041   26.983  328.857   16.256  160.980   7.1215  167.066   4.1341 -6.086761 8.234470 
1 1 1   12    4   26 o  225.504   3.1310  598.875   16.618  612.297   36.755  595.425   18.632  227.708   6.8579  224.833   3.5208 2.875793 7.708931 
1 1 1   12    4   27 o  217.682   3.1237  558.074   16.004  526.217   34.604  566.743   18.051  211.058   6.9658  219.345   3.4964 -8.286713 7.794093 
1 1 1   12    4   28 o   47.481   8.6371   27.517   9.2968   13.837   20.668   30.987   10.409   40.609   15.518   50.377   9.1146 -9.767532 17.99679 
1 1 1   12    4   29 o  139.256   4.0997  228.560   13.437  176.155   25.334  249.074   15.851  121.594   8.9144  145.341   4.6335 -23.74709 10.04665 
1 1 1   12    4   30 o  322.759   4.2363  1228.00   32.182  1324.32   61.889  1192.31   37.676  334.497   7.8610  317.924   5.0350 16.57233 9.335189 
1 1 1   12    4   31 o  278.922   3.3772  916.540   22.171  940.430   49.228  910.461   24.832  281.953   7.4180  277.957   3.7957 3.996918 8.332733 
1 1 1   12    4   32 o  329.425   3.6654  1278.73   28.420  1343.29   63.349  1262.46   31.800  336.838   7.9904  327.267   4.1283 9.571411 8.993875 
1 1 1   12    4   33 o  123.944   3.6825  181.014   10.743   0.0000   0.0000  181.014   10.743  ?   ?   123.944   3.6825 0.000000 3.682548 
1 1 1   12    4   34 f  161.439   3.4409  307.056   13.074   0.0000   0.0000  307.056   13.074  ?   ?   161.439   3.4409 0.000000 3.440873 
1 1 1   12    4   35 o  160.547   3.3857  303.678   12.794   0.0000   0.0000  303.678   12.794  ?   ?   160.547   3.3857 0.000000 3.385702 
1 1 1   12    4   36 o  313.099   4.0202  1155.70   29.626   0.0000   0.0000  1155.70   29.626  ?   ?   313.099   4.0202 0.000000 4.020245 
1 1 1   12    4   37 o   29.923   9.3602   10.561   7.3226   0.0000   0.0000   10.561   7.3226  ?   ?    29.923   9.3602 0.000000 9.360181 
1 1 1   12    4   38 o  265.312   3.7041  830.091   23.130   0.0000   0.0000  830.091   23.130  ?   ?   265.312   3.7041 0.000000 3.704075 
1 1 1   12    4   39 o  192.459   2.7677  436.517   12.537   0.0000   0.0000  436.517   12.537  ?   ?   192.459   2.7677 0.000000 2.767667 
1 1 1   12    4   40 o  121.537   2.6037  174.096   7.4481  182.353   17.043  172.147   8.2807  124.008   5.8392  120.832   2.9116 3.176331 6.524882 
1 1 1   12    4   41 o  107.069   2.6372  135.168   6.6459  141.082   15.398  133.814   7.3674  108.784   6.0377  106.507   2.9389 2.277168 6.715015 
1 1 1   12    4   42 o   23.834   6.2487   7.0196   3.5483   3.4062   11.346   7.4113   3.7356   26.980   11.100   24.481   6.4083 2.499779 12.81728 
1 1 1   12    4   43 o   70.812   3.4750   59.308   5.7918   59.738   13.086   59.203   6.4588   69.868   8.1084   70.598   3.9021 -0.7295761 8.998498 
1 1 1   12    4   44 o   74.860   3.3448   66.321   5.8934   96.769   14.514   60.309   6.4490   89.349   6.9562   71.218   3.8617 18.13123 7.956239 
1 1 1   12    4   45 o   18.180   6.7197   3.1870   3.8054   1.7338   12.150   3.3450   4.0070   26.353   11.206   18.629   6.8935 7.724255 13.15613 
1 1 1   12    4   46 o   36.639   5.1181   16.371   4.2932  -2.9970   12.661   18.887   4.5636   24.403   10.878   39.422   5.0332 -15.01967 11.98615 
1 1 1   12    4   47 o   43.046   4.4104   22.352   4.4054   8.0232   12.552   24.365   4.7047   30.024   11.913   44.938   4.5089 -14.91399 12.73819 
1 1 1   12    4   48 o   52.428   7.0397   34.245   8.4674   27.285   13.454   38.810   10.896   44.495   12.390   55.123   8.6856 -10.62711 15.13078 
1 1 1   12    4   49 o   16.544   7.8379  -8.5794   8.1483  -5.8051   12.452 -10.6568   10.775   22.627   10.364   19.061   9.0253 3.565859 13.74319 
1 1 1   12    5    0 o  328.723   5.0173  1273.15   38.798  1273.15   38.798  1273.15   38.798  328.723   5.0173  328.723   5.0173 0.000000 0.000000 
1 1 1   12    5    1 o  112.198   3.6253  148.256   9.5737  185.270   18.128  133.940   11.274  125.338   6.1450  106.622   4.4925 18.71508 7.612075 
1 1 1   12    5    2 o  294.132   3.8537  1018.98   26.679  1011.78   32.444  1034.02   46.883  293.031   4.7041  296.039   6.7285 -3.008057 8.209832 
1 1 1   12    5    3 o  161.701   2.8787  307.855   10.956  311.948   15.755  304.022   15.246  162.732   4.1134  160.655   4.0319 2.077682 5.759904 
1 1 1   12    5    4 o  116.926   3.6344  161.016   10.002  125.418   17.176  179.281   12.303  102.838   7.1406  123.363   4.2373 -20.52539 8.303171 
1 1 1   12    5    5 o  317.392   4.9559  1187.20   37.022  1227.45   54.548  1152.81   50.411  322.477   7.1868  312.560   6.8525 9.916168 9.930103 
1 1 1   12    5    6 o  363.826   4.3686  1559.50   37.410  1540.94   45.167  1600.04   66.761  361.559   5.3076  368.093   7.7059 -6.534332 9.356858 
1 1 1   12    5    7 o  184.394   3.2942  400.394   14.297  424.231   17.996  359.608   23.540  189.773   4.0290  174.637   5.7270 15.13611 7.002259 
1 1 1   12    5    8 o  150.308   2.8475  266.007   10.074  239.649   13.522  298.882   15.102  142.633   4.0278  159.288   4.0281 -16.65453 5.696377 
1 1 1   12    5    9 o  103.855   3.1720  127.008   7.7536  134.965   10.906  118.876   11.026  107.030   4.3292  100.439   4.6639 6.590965 6.363545 
1 1 1   12    5   10 o  247.476   3.0774  721.165   17.925  722.511   25.336  719.816   25.364  247.635   4.3469  247.172   4.3599 0.4631348 6.156639 
1 1 1   12    5   11 o  244.140   3.0785  701.862   17.690  737.455   25.978  671.086   24.156  250.176   4.4118  238.660   4.3004 11.51582 6.160897 
1 1 1   12    5   12 o  281.531   3.2667  933.392   21.646  959.899   31.375  909.313   29.904  285.400   4.6707  277.786   4.5737 7.613983 6.537116 
1 1 1   12    5   13 o  241.122   3.0749  684.631   17.451  681.021   24.618  688.276   24.741  240.413   4.3505  241.690   4.3493 -1.277359 6.151729 
1 1 1   12    5   14 o  312.032   3.4450  1146.71   25.301  1160.15   36.172  1133.83   35.403  313.732   4.8985  310.157   4.8497 3.574677 6.893093 
1 1 1   12    5   15 o  110.490   3.8998  143.814   10.142  141.465   19.075  144.740   11.974  109.186   7.4673  110.824   4.5906 -1.637939 8.765572 
1 1 1   12    5   16 o  202.783   3.4980  484.319   16.695  493.728   31.142  480.524   19.777  204.541   6.4687  201.952   4.1608 2.588654 7.691315 
1 1 1   12    5   17 o  320.801   4.9652  1213.14   37.490   0.0000   0.0000  1213.14   37.490  ?   ?   320.801   4.9652 0.000000 4.965223 
1 1 1   12    5   18 o   43.132   9.4660   22.881   9.3460   0.0000   0.0000   22.881   9.3460  ?   ?    43.132   9.4660 0.000000 9.466040 
1 1 1   12    5   19 o  199.324   4.2389  468.128   19.887  536.838   32.517  427.075   25.135  213.278   6.4778  190.296   5.6118 22.98163 8.570496 
1 1 1   12    5   20 o  245.654   3.6844  710.828   21.303  744.991   39.711  697.025   25.243  251.219   6.7161  243.209   4.4097 8.010239 8.034378 
1 1 1   12    5   21 o  239.932   3.1452  677.933   17.762  738.671   39.907  662.929   19.835  250.142   6.7783  237.240   3.5521 12.90182 7.652649 
1 1 1   12    5   22 f  165.462   3.0684  322.400   11.950  273.107   24.677  337.500   13.658  152.087   6.8937  169.278   3.4279 -17.19159 7.698939 
1 1 1   12    5   23 o  189.933   3.0489  424.823   13.630  409.639   29.144  429.074   15.420  186.276   6.6472  190.864   3.4326 -4.588547 7.481169 
1 1 1   12    5   24 o   21.594   8.7337   2.3076   6.8802 -17.1385   17.720   5.7595   7.4659   25.499   11.916   25.259   9.3970 0.2397995 15.17514 
1 1 1   12    5   25 o  283.526   3.3604  946.864   22.425  976.870   48.566  938.734   25.281  287.530   7.1764  282.271   3.8052 5.259277 8.122810 
1 1 1   12    5   26 o  111.924   3.4632  147.570   9.1231  156.243   22.175  145.803   10.009  114.602   8.2766  111.239   3.8230 3.362068 9.116924 
1 1 1   12    5   27 o   55.417   6.5999   36.792   8.4392   52.245   19.626   33.286   9.3475   64.972   13.282   52.476   7.8059 12.49594 15.40617 
1 1 1   12    5   28 o  234.331   3.2113  646.850   17.712  572.676   35.980  670.573   20.348  220.087   6.9457  238.557   3.6240 -18.47009 7.834296 
1 1 1   12    5   29 o   18.779   8.2392  -1.7731   6.9904   8.7594   20.034  -3.2332   7.4592   37.530   15.000   18.602   8.3167 18.92810 17.15117 
1 1 1   12    5   30 o  360.052   3.8628  1527.93   32.735  1410.76   62.589  1572.05   38.406  345.197   7.7034  365.120   4.4691 -19.92352 8.905930 
1 1 1   12    5   31 o  109.217   3.5805  140.559   9.2042  191.872   25.148  132.622   9.8904  126.951   8.4649  106.073   3.9615 20.87777 9.346035 
1 1 1   12    5   32 o  258.172   3.2997  785.246   20.051  806.027   45.088  780.123   22.386  261.007   7.3394  257.293   3.6967 3.714417 8.217817 
1 1 1   12    5   33 o  269.786   4.0005  857.926   25.403  874.416   47.056  851.144   30.178  271.848   7.3543  268.626   4.7730 3.222351 8.767456 
1 1 1   12    5   34 o  158.710   3.9916  296.930   14.911  310.041   30.117  292.672   17.162  161.782   7.9092  157.523   4.6288 4.258484 9.164159 
1 1 1   12    5   35 o  255.789   3.9442  771.349   23.746  792.905   44.375  762.699   28.109  258.786   7.2854  254.257   4.6970 4.529221 8.668237 
1 1 1   12    5   36 o   39.298   10.694   19.045   10.155  -4.4153   22.484   25.058   11.382   33.757   14.795   44.917   10.881 -11.15944 18.36516 
1 1 1   12    5   37 o  145.173   3.4888  248.486   11.921  280.326   29.348  242.194   13.046  153.345   8.1608  143.293   3.8681 10.05168 9.031109 
1 1 1   12    5   38 o  147.285   3.4081  255.839   11.815   0.0000   0.0000  255.839   11.815  ?   ?   147.285   3.4081 0.000000 3.408095 
1 1 1   12    5   39 o   22.799   8.5651   4.6399   6.2323   0.0000   0.0000   4.6399   6.2323  ?   ?    22.799   8.5651 0.000000 8.565135 
1 1 1   12    5   40 o  135.395   3.5409  216.479   11.284  221.316   28.611  215.588   12.279  135.341   9.0336  135.071   3.8625 0.2694397 9.824681 
1 1 1   12    5   41 o   18.409   6.5913   3.4506   3.6216   0.0000   0.0000   3.4506   3.6216  ?   ?    18.409   6.5913 0.000000 6.591260 
1 1 1   12    5   42 o  160.558   2.4158  304.109   9.1292  316.154   21.501  301.461   10.083  162.846   5.6097  159.813   2.6807 3.032913 6.217313 
1 1 1   12    5   43 o   77.280   2.7700   70.555   5.0385   57.422   13.511   72.677   5.4302   68.110   8.6211   78.414   2.9422 -10.30399 9.109354 
1 1 1   12    5   44 o   52.165   3.3319   32.365   4.0695   39.594   11.298   31.287   4.3623   56.122   8.8461   51.232   3.6413 4.889519 9.566193 
1 1 1   12    5   45 o   61.013   4.1420   44.524   5.9128   38.255   11.699   46.675   6.8523   54.721   9.4239   62.333   4.7053 -7.612137 10.53323 
1 1 1   12    5   46 o   35.693   6.9758   16.045   5.6503   18.894   12.195   15.266   6.3760   37.845   12.109   34.521   8.0033 3.324791 14.51495 
1 1 1   12    5   47 o   53.016   5.4886   34.286   6.7497   26.708   13.226   36.954   7.8486   44.014   12.294   54.806   6.1931 -10.79242 13.76593 
1 1 1   12    5   48 o   69.613   4.6776   58.504   7.6196   62.147   14.611   57.144   8.9300   69.399   9.1698   68.427   5.5936 0.9719543 10.74118 
1 1 1   12    6    0 o   87.845   5.0298   91.751   10.322   91.751   10.322   91.751   10.322   87.845   5.0298   87.845   5.0298 0.000000 0.000000 
1 1 1   12    6    1 o  108.029   3.2141  137.432   8.1725  144.145   11.528  130.650   11.587  110.602   4.4284  105.290   4.6758 5.312439 6.439966 
1 1 1   12    6    2 o  235.937   3.5420  655.640   19.669  654.053   23.895  658.975   34.640  235.605   4.3090  236.335   6.2274 -0.7293091 7.572885 
1 1 1   12    6    3 o  370.105   3.8308  1613.55   33.370  1609.39   46.983  1617.79   47.405  369.452   5.4030  370.410   5.4375 -0.9581604 7.665430 
1 1 1   12    6    4 o  344.540   3.6664  1398.24   29.732  1342.47   40.075  1466.51   44.343  337.467   5.0455  352.677   5.3419 -15.20987 7.347982 
1 1 1   12    6    5 o  248.561   3.1054  727.547   18.167  716.427   25.370  739.251   26.027  246.577   4.3715  250.471   4.4149 -3.893829 6.213019 
1 1 1   12    6    6 o  291.253   3.8614  999.290   26.470  1055.86   48.821  975.736   31.503  299.052   6.9360  287.736   4.6516 11.31644 8.351415 
1 1 1   12    6    7 o  225.106   3.5170  596.835   18.634  563.021   31.553  614.943   23.090  218.450   6.1368  228.449   4.2943 -9.998718 7.490075 
1 1 1   12    6    8 o  201.527   4.2445  478.539   20.133  485.895   29.217  471.887   27.782  202.936   6.1168  200.007   5.9017 2.928864 8.499756 
1 1 1   12    6   10 o  235.015   3.5187  650.555   19.464  664.067   24.050  624.906   33.136  237.392   4.3043  230.134   6.1174 7.257889 7.479972 
1 1 1   12    6   11 o  109.372   3.8800  140.927   9.9882  140.845   18.481  140.961   11.871  108.958   7.2476  109.361   4.6120 -0.4031525 8.590601 
1 1 1   12    6   12 o  179.112   3.4357  377.862   14.484  380.143   26.286  376.867   17.357  179.480   6.2224  178.843   4.1234 0.6365204 7.464629 
1 1 1   12    6   13 o  242.463   3.6262  692.501   20.694  700.157   37.213  689.073   24.899  243.545   6.4919  241.810   4.3748 1.735077 7.828351 
1 1 1   12    6   14 o  199.253   3.4855  467.639   16.346  445.167   28.791  478.329   19.857  194.213   6.2984  201.479   4.1874 -7.265549 7.563365 
1 1 1   12    6   15 o  321.604   4.9796  1219.41   37.693   0.0000   0.0000  1219.41   37.693  ?   ?   321.604   4.9796 0.000000 4.979608 
1 1 1   12    6   16 f  277.756   4.6201  909.340   30.204   0.0000   0.0000  909.340   30.204  ?   ?   277.756   4.6201 0.000000 4.620079 
1 1 1   12    6   17 o  254.763   3.6997  764.591   22.185  735.067   38.687  779.057   27.080  249.522   6.5872  257.102   4.4750 -7.579346 7.963493 
1 1 1   12    6   18 o  267.432   3.7305  842.539   23.481  947.030   46.856  807.496   27.135  283.160   7.0306  261.759   4.4043 21.40170 8.296182 
1 1 1   12    6   19 o  214.339   3.0360  541.025   15.316  580.611   34.062  530.992   17.148  221.769   6.5256  212.323   3.4313 9.445984 7.372716 
1 1 1   12    6   20 o  122.848   3.2477  177.746   9.3905  167.330   21.171  180.297   10.478  118.742   7.6152  123.716   3.5983 -4.973206 8.422482 
1 1 1   12    6   21 o  268.748   3.2926  850.684   20.827  730.902   38.071  901.843   24.880  248.810   6.5009  276.671   3.8207 -27.86122 7.540541 
1 1 1   12    6   22 o  122.506   3.3653  176.776   9.7035  145.468   21.570  184.719   10.865  110.565   8.3505  125.217   3.6865 -14.65224 9.128046 
1 1 1   12    6   23 o   59.581   5.3761   42.216   7.4580   61.984   18.860   38.551   8.1198   71.283   11.643   56.814   6.1715 14.46890 13.17745 
1 1 1   12    6   24 f  156.528   3.0939  288.577   11.398  269.370   25.469  293.387   12.746  150.953   7.1683  157.812   3.4315 -6.858337 7.947343 
1 1 1   12    6   25 o   64.477   4.9983   49.332   7.5261   79.186   19.257   43.951   8.1764   80.989   10.338   60.743   5.7890 20.24552 11.84879 
1 1 1   12    6   26 o  250.681   3.2263  740.306   19.036  787.354   42.502  728.500   21.291  258.027   6.9983  248.639   3.6382 9.388031 7.887495 
1 1 1   12    6   27 o  237.830   3.2161  666.380   18.003  630.119   37.337  677.363   20.549  230.821   6.8726  239.745   3.6416 -8.923920 7.777816 
1 1 1   12    6   28 o  308.289   3.5273  1120.00   25.594  1128.37   54.092  1117.59   29.052  308.719   7.4442  307.896   4.0090 0.8227844 8.455089 
1 1 1   12    6   29 o  285.851   3.4113  962.838   22.951  989.164   49.483  955.623   25.906  289.077   7.2727  284.726   3.8657 4.350372 8.236228 
1 1 1   12    6   30 f  194.523   3.1512  445.793   14.427  399.798   30.858  458.660   16.321  183.802   7.1329  197.284   3.5149 -13.48218 7.951937 
1 1 1   12    6   31 o  224.467   3.1691  593.599   16.743  652.763   39.686  580.788   18.467  234.861   7.1793  222.002   3.5342 12.85919 8.002004 
1 1 1   12    6   32 o  230.787   3.1787  627.506   17.267  649.049   39.045  622.269   19.252  234.204   7.0831  229.790   3.5595 4.414658 7.927199 
1 1 1   12    6   33 o  150.361   4.0093  266.554   14.189  262.311   27.786  268.050   16.503  148.548   7.9763  150.735   4.6516 -2.186996 9.233591 
1 1 1   12    6   34 o  111.906   3.4485  147.593   9.0831  137.156   24.786  149.212   9.7623  106.853   9.9704  112.507   3.6866 -5.653534 10.63012 
1 1 1   12    6   35 o  141.496   3.1579  235.945   10.517  293.875   28.765  227.007   11.299  157.359   7.7664  138.770   3.4594 18.58891 8.502049 
1 1 1   12    6   36 o   95.379   3.6675  107.297   8.2332   81.434   22.859  111.153   8.8255   81.323   12.329   97.066   3.8630 -15.74310 12.92011 
1 1 1   12    6   37 o  108.073   7.4504  139.595   18.836   0.0000   0.0000  139.595   18.836  ?   ?   108.073   7.4504 0.000000 7.450401 
1 1 1   12    6   38 o   74.756   8.3626   67.650   14.462  141.758   28.326   41.522   16.819  107.568   11.360   57.236   12.805 50.33179 17.11792 
1 1 1   12    6   39 o   99.580   8.0009  119.588   18.594   0.0000   0.0000  119.588   18.594  ?   ?    99.580   8.0009 0.000000 8.000875 
1 1 1   12    6   40 o  153.313   4.0699  278.238   14.686  321.828   31.024  265.650   16.673  163.497   8.0621  149.651   4.7334 13.84572 9.348977 
1 1 1   12    6   41 o  169.944   3.9520  342.200   15.808  356.593   32.571  337.766   18.080  171.651   8.0620  168.651   4.5546 2.999512 9.259626 
1 1 1   12    6   42 o   77.295   6.0579   72.083   10.933   80.995   24.744   69.921   12.187   78.192   13.957   75.844   6.9024 2.347137 15.57047 
1 1 1   12    6   43 o   53.201   10.769   36.777   13.023   29.756   23.739   39.799   15.576   47.272   16.881   54.660   12.392 -7.388481 20.94097 
1 1 1   12    6   44 o   59.575   4.3657   42.565   6.0790   40.324   10.230   43.788   7.5582   56.809   7.8614   60.137   5.3973 -3.328041 9.535851 
1 1 1   12    6   45 o   16.242   7.0725  -0.5676   5.0649  -2.2031   9.8895   0.0139   5.8970   21.679   9.6425   17.953   7.7242 3.726013 12.35479 
1 1 1   12    6   46 o   11.904   5.7276  -6.7700   4.7232  -4.9052   9.5304  -7.3771   5.4379   19.876   9.0908   12.917   6.1972 6.959221 11.00212 
1 1 1   12    6   47 o   63.630   3.7710   48.514   5.6225   56.804   8.6135   42.359   7.4217   68.251   5.4061   58.878   5.4163 9.373669 7.652617 
1 1 1   12    6   48 o   40.704   5.8653   20.635   5.4570   31.325   9.0852   14.601   6.8254   49.241   8.1222   33.202   8.6481 16.03937 11.86422 
1 1 1   12    7    0 o  158.241   4.2871  295.458   15.941  295.458   15.941  295.458   15.941  158.241   4.2871  158.241   4.2871 -0.000000 0.000000 
1 1 1   12    7    1 o   95.053   3.6487  106.435   8.1630  104.096   11.419  108.880   11.674   93.811   5.1918   95.949   5.1884 -2.138344 7.339964 
1 1 1   12    7    2 o  233.741   3.5980  643.599   19.795  619.927   23.452  702.235   36.910  229.350   4.3445  243.892   6.4298 -14.54190 7.760002 
1 1 1   12    7    3 o  172.647   2.9890  351.018   12.146  325.832   16.512  380.713   17.929  166.281   4.2190  179.739   4.2380 -13.45786 5.980011 
1 1 1   12    7    4 o  103.546   3.4790  126.295   8.4787  107.388   11.514  148.688   12.531   95.290   5.1531  112.306   4.7408 -17.01655 7.002096 
1 1 1   12    7    5 f  182.991   3.0109  394.349   12.968  365.358   17.689  428.034   19.067  176.074   4.2685  190.580   4.2508 -14.50612 6.024033 
1 1 1   12    7    6 o  184.002   2.9577  398.711   12.809  379.896   17.618  419.813   18.657  179.548   4.1689  188.743   4.1999 -9.195557 5.917636 
1 1 1   12    7    7 o  130.056   3.7215  199.272   11.392  237.367   22.206  185.665   13.271  141.775   6.6547  125.506   4.4927 16.26890 8.029313 
1 1 1   12    7    8 o  292.157   4.7715  1006.30   32.811  1060.67   49.760  964.480   43.643  299.627   7.0560  285.804   6.4879 13.82266 9.585343 
1 1 1   12    7    9 o  295.758   3.9155  1030.67   27.256  1021.25   47.603  1035.26   33.246  294.030   6.8785  296.330   4.7667 -2.299377 8.368693 
1 1 1   12    7   10 o  115.511   3.7655  157.202   10.238  193.819   20.124  144.417   11.891  127.930   6.7069  110.685   4.5644 17.24457 8.112739 
1 1 1   12    7   11 o  271.254   3.7632  866.886   24.026  891.445   43.821  856.330   28.729  274.719   6.7772  269.529   4.5287 5.190704 8.151044 
1 1 1   12    7   12 o  289.403   4.8029  987.489   32.715  1010.27   47.753  967.342   44.910  292.426   6.9381  286.189   6.6672 6.237457 9.622323 
1 1 1   12    7   14 o  151.331   4.2374  269.903   15.093   0.0000   0.0000  269.903   15.093  ?   ?   151.331   4.2374 0.000000 4.237416 
1 1 1   12    7   15 o  241.948   3.6060  689.638   20.535  732.395   38.896  673.115   24.179  249.021   6.6363  238.979   4.2987 10.04219 7.906907 
1 1 1   12    7   16 o   79.927   4.6151   75.561   8.6451   58.497   17.008   81.505   10.039   69.382   10.764   82.971   5.1661 -13.58890 11.93910 
1 1 1   12    7   17 o  110.243   3.3814  143.162   8.7739  103.039   18.692  154.500   9.9365   92.893   8.6486  114.516   3.6866 -21.62274 9.401566 
1 1 1   12    7   18 o  237.080   3.1273  662.003   17.451  625.131   35.098  674.111   20.113  230.076   6.4813  239.209   3.5724 -9.133408 7.400640 
1 1 1   12    7   19 o   98.424   3.6098  114.129   8.3623   98.164   19.308  117.815   9.2776   90.552   9.1863   99.990   3.9421 -9.437721 9.996414 
1 1 1   12    7   20 o  166.960   3.0250  328.312   11.887  308.806   25.913  333.511   13.378  161.662   6.8102  168.260   3.3780 -6.597885 7.601996 
1 1 1   12    7   21 o  179.718   3.0375  380.420   12.849  329.695   26.519  395.980   14.688  167.034   6.7453  183.337   3.4037 -16.30347 7.555445 
1 1 1   12    7   22 o  187.042   3.0637  412.081   13.488  422.480   30.032  409.453   15.096  189.063   6.7489  186.423   3.4404 2.639923 7.575204 
1 1 1   12    7   23 o  164.292   3.1012  317.959   11.992  332.216   26.946  314.438   13.391  167.622   6.8299  163.359   3.4828 4.263016 7.666618 
1 1 1   12    7   24 o   79.416   4.3552   74.596   8.1097   77.314   20.209   74.075   8.8539   79.801   11.056   79.096   4.7783 0.7050629 12.04473 
1 1 1   12    7   25 o  113.712   3.4821  152.381   9.3194  158.780   22.477  151.052   10.241  115.407   8.3310  113.198   3.8438 2.208282 9.174970 
1 1 1   12    7   26 f  115.827   3.4772  158.109   9.4794  210.213   24.081  148.555   10.312  132.961   7.7284  112.252   3.9030 20.70887 8.658009 
1 1 1   12    7   27 o   47.093   6.7255   26.764   7.2428   28.159   19.601   26.544   7.7944   48.484   15.335   46.792   7.3170 1.692280 16.99145 
1 1 1   12    7   28 o   28.115   9.1158   9.0995   6.8934   1.8058   19.107   10.191   7.3912   33.506   14.139   29.565   9.4239 3.941244 16.99221 
1 1 1   12    7   29 o  196.672   3.1162  455.733   14.425  438.580   31.452  460.302   16.233  192.490   6.9421  197.626   3.4899 -5.136337 7.769891 
1 1 1   12    7   30 o   54.753   6.4042   35.930   8.0972   62.694   20.628   31.054   8.8039   71.280   12.764   50.642   7.6223 20.63761 14.86663 
1 1 1   12    7   31 o  104.276   4.0609  128.221   9.9667   84.975   22.015  139.370   11.178   83.563   11.498  108.698   4.3691 -25.13558 12.29990 
1 1 1   12    7   32 o  122.105   4.4627  175.909   12.826  198.604   24.928  167.739   14.957  129.090   8.2474  119.170   5.3325 9.919914 9.821176 
1 1 1   12    7   33 o   30.874   11.060   9.7377   10.199   23.267   20.925   5.5228   11.680   45.757   15.889   28.987   11.495 16.76907 19.61160 
1 1 1   12    7   34 o  142.056   4.2492  238.165   14.207  197.134   26.380  254.929   16.862  128.353   8.7850  146.904   4.8767 -18.55061 10.04783 
1 1 1   12    7   35 o  258.202   4.7734  787.909   29.009   0.0000   0.0000  787.909   29.009  ?   ?   258.202   4.7734 0.000000 4.773437 
1 1 1   12    7   36 o   92.724   6.0874  102.440   13.212   0.0000   0.0000  102.440   13.212  ?   ?    92.724   6.0874 0.000000 6.087403 
1 1 1   12    7   37 o  119.009   5.7212  168.131   16.026  180.833   25.637  159.984   20.531  122.349   8.9650  115.472   7.5968 6.877083 11.75079 
1 1 1   12    7   38 o   83.422   7.2233   83.872   14.043   52.341   22.634  103.605   17.905   63.145   15.373   92.448   8.3180 -29.30268 17.47947 
1 1 1   12    7   39 o  141.286   3.6959  236.175   12.290  187.353   18.188  277.199   16.673  125.243   6.1702  152.832   4.6349 -27.58961 7.717102 
1 1 1   12    7   40 o   96.853   4.3344  111.391   9.8807  112.895   11.935  108.113   17.617   97.169   5.2377   94.088   8.0319 3.081207 9.588809 
1 1 1   12    7   41 o   80.016   4.8979   76.666   9.1799   69.924   10.942   92.685   16.867   76.016   6.1691   86.651   8.3747 -10.63471 10.40164 
1 1 1   12    7   42 o   21.454   9.5959  -3.0735   9.9416  -3.2533   22.056  -3.0277   11.137   31.850   14.266   22.810   10.183 9.039467 17.52737 
1 1 1   12    7   43 o   28.407   10.849   8.1389   10.097 -29.9599   23.319   16.931   11.202   25.754   12.474   36.033   11.614 -10.27882 17.04357 
1 1 1   12    7   44 o   66.718   5.2110   53.964   8.1181   60.761   11.215   46.484   11.766   70.081   6.8884   60.440   8.5061 9.641113 10.94549 
1 1 1   12    7   45 o   37.083   6.5440   17.315   5.5029   29.915   10.487   12.527   6.4645   47.524   9.7033   30.981   8.5743 16.54277 12.94884 
1 1 1   12    7   46 o   26.548   7.4206   9.0821   4.8168   14.980   7.4611   4.8671   6.3073   33.528   9.1839   22.359   8.5658 11.16912 12.55855 
1 1 1   12    7   47 o   33.608   6.7450   14.480   5.1500   12.986   7.8861   15.591   6.8003   31.162   9.7081   34.250   8.4805 -3.087833 12.89054 
1 1 1   12    8    1 o   38.520   8.2714   18.237   7.2751   25.261   10.416   11.548   10.165   45.253   10.042   32.475   11.084 12.77800 14.95622 
1 1 1   12    8    2 o   78.149   5.2578   72.374   9.6148   85.806   11.839   46.349   16.479   85.048   5.9518   61.368   11.838 23.68033 13.24977 
1 1 1   12    8    3 o   34.444   10.350   14.223   9.0682   18.706   19.945   13.054   10.181   42.884   15.456   33.811   11.084 9.073509 19.01986 
1 1 1   12    8    4 o  134.893   3.8500  214.422   12.223  269.408   26.012  198.839   13.848  150.940   7.3218  129.865   4.5304 21.07497 8.610103 
1 1 1   12    8    5 o  234.004   3.6716  645.195   20.222  655.652   37.501  640.907   24.012  235.552   6.7642  233.166   4.3754 2.385406 8.055983 
1 1 1   12    8    6 o  430.568   4.9626  2186.57   50.292  2276.55   92.230  2148.50   59.996  438.247   8.9414  426.590   5.9754 11.65723 10.75427 
1 1 1   12    8    7 o  192.430   3.4967  436.257   15.837  424.040   28.374  441.785   19.087  189.474   6.3625  193.598   4.1888 -4.124588 7.617575 
1 1 1   12    8    8 o  168.719   3.4734  335.367   13.793  313.715   24.685  345.196   16.632  162.965   6.4355  171.135   4.1292 -8.170074 7.646337 
1 1 1   12    8    9 o  231.155   3.5877  629.554   19.520  608.736   34.020  639.771   23.833  227.014   6.3669  232.959   4.3466 -5.944824 7.709152 
1 1 1   12    8   10 o  199.699   3.4053  469.819   16.006   0.0000   0.0000  469.819   16.006  ?   ?   199.699   3.4053 0.000000 3.405327 
1 1 1   12    8   11 o  161.399   3.3720  306.881   12.810   0.0000   0.0000  306.881   12.810  ?   ?   161.399   3.3720 0.000000 3.372027 
1 1 1   12    8   12 o   49.062   6.9416   29.010   7.7922   10.423   17.169   33.831   8.7446   36.434   14.087   53.013   7.1941 -16.57976 15.81732 
1 1 1   12    8   13 o  102.958   3.9574  124.927   9.5900  152.072   19.831  116.641   10.956  113.142   7.4892   99.457   4.6804 13.68477 8.831432 
1 1 1   12    8   14 o   85.285   3.8722   85.716   7.7727   85.813   17.913   85.693   8.6272   84.586   9.1431   85.151   4.3188 -0.5641327 10.11180 
1 1 1   12    8   15 o  175.340   3.0114  362.114   12.428  315.419   25.136  377.223   14.298  163.390   6.5361  178.940   3.3948 -15.55037 7.365151 
1 1 1   12    8   16 o   15.659   7.2976  -6.1985   6.5756  -8.6931   16.600  -5.7343   7.1614   27.086   12.233   16.823   7.7620 10.26239 14.48781 
1 1 1   12    8   17 o  242.385   3.7051  692.310   21.138  744.172   39.700  671.791   24.971  250.919   6.7221  238.696   4.4448 12.22325 8.058709 
1 1 1   12    8   18 o   63.958   6.3247   48.798   9.3963   58.895   18.135   45.093   10.986   69.403   11.505   61.231   7.8001 8.171490 13.89954 
1 1 1   12    8   19 o  145.957   3.8080  251.081   13.082  252.018   24.361  250.701   15.507  145.961   7.0911  145.802   4.5189 0.1585693 8.408564 
1 1 1   12    8   20 o  128.706   4.0431  195.289   12.248  192.819   22.745  196.298   14.535  127.380   7.6213  128.992   4.7875 -1.612190 9.000195 
1 1 1   12    8   21 o  265.129   3.2773  828.248   20.451  879.868   44.654  814.547   23.006  272.683   6.9576  262.880   3.7182 9.802124 7.888832 
1 1 1   12    8   22 o   97.054   3.7664  111.043   8.6038  150.819   21.343  103.325   9.4016  112.473   8.1170   93.598   4.2676 18.87511 9.170546 
1 1 1   12    8   23 o  165.202   3.1251  321.579   12.152  289.418   26.054  330.519   13.737  156.323   7.0813  167.458   3.4853 -11.13469 7.892541 
1 1 1   12    8   24 o  132.376   3.2882  206.517   10.245  205.973   23.892  206.639   11.341  131.552   7.7505  132.394   3.6394 -0.8424988 8.562405 
1 1 1   12    8   25 o  139.702   3.2168  229.999   10.577  220.510   23.904  232.309   11.795  136.168   7.4873  140.379   3.5698 -4.210709 8.294771 
1 1 1   12    8   26 o  190.080   3.7386  426.008   16.726  443.335   31.028  418.911   19.858  193.479   6.8135  188.412   4.4780 5.067215 8.153327 
1 1 1   12    8   27 o   81.325   5.4974   78.507   10.461   74.807   20.528   79.804   12.158   78.244   11.489   81.881   6.3585 -3.637032 13.13136 
1 1 1   12    8   28 o   80.224   5.7146   76.452   10.720   70.685   20.900   78.511   12.488   75.871   12.111   81.179   6.5927 -5.308022 13.78910 
1 1 1   12    8   29 o  109.889   4.6023  142.516   11.903  158.688   22.852  136.494   13.945  115.262   8.4832  107.333   5.5387 7.929077 10.13123 
1 1 1   12    8   30 f  250.262   3.9147  738.637   23.059  741.195   41.430  737.489   27.755  250.100   7.0381  249.946   4.7179 0.1538391 8.473063 
1 1 1   12    8   31 o   86.796   5.5094   89.412   11.197  100.902   21.993   85.391   13.009   91.299   10.422   84.659   6.5804 6.639206 12.32513 
1 1 1   12    8   32 o  215.506   4.7100  548.545   23.891  548.338   35.551  548.716   32.261  214.988   7.0258  215.216   6.3687 -0.2284546 9.482778 
1 1 1   12    8   33 o  145.390   4.8960  249.884   16.754   0.0000   0.0000  249.884   16.754  ?   ?   145.390   4.8960 0.000000 4.896044 
1 1 1   12    8   34 o  173.710   3.6332  356.147   14.854  368.390   24.532  349.060   18.665  176.248   5.9138  171.820   4.6154 4.428787 7.501653 
1 1 1   12    8   35 o   76.582   5.6292   69.959   10.075   75.461   12.086   57.425   18.242   79.374   6.5273   67.724   11.877 11.65009 13.55240 
1 1 1   12    8   36 o  102.748   4.4485  125.015   10.758  128.493   12.660  115.975   20.409  104.054   5.1691   97.658   8.9797 6.396454 10.36125 
1 1 1   12    8   37 o  128.120   3.9577  194.323   11.934  187.686   14.434  208.670   21.220  125.721   4.8777  131.817   6.8633 -6.096725 8.420043 
1 1 1   12    8   38 f  172.742   4.8400  354.935   19.678  342.256   30.031  364.475   26.050  168.335   7.5796  174.383   6.3469 -6.047806 9.886010 
1 1 1   12    8   39 o   51.106   9.6316   33.218   11.161   0.0000   0.0000   33.218   11.161  ?   ?    51.106   9.6316 0.000000 9.631629 
1 1 1   12    8   40 o   95.763   5.1703  110.143   11.610   87.409   24.946  116.429   13.118   80.621   13.632   98.256   5.6967 -17.63522 14.77481 
1 1 1   12    8   41 o   45.878   7.1198   26.279   7.4390   28.752   9.9910   23.202   11.144   47.155   9.3324   41.668   11.145 5.486412 14.53658 
1 1 1   12    8   42 o   40.503   7.8556   20.969   7.2186   23.380   9.5000   17.674   11.104   42.051   9.7827   36.424   11.544 5.627113 15.13193 
1 1 1   12    8   43 o   50.154   6.7937   31.462   7.8132   20.322   10.474   45.441   11.732   38.603   10.996   59.454   8.6369 -20.85070 13.98245 
1 1 1   12    8   44 o   81.582   4.6040   80.448   8.8043   86.867   12.327   73.765   12.579   83.843   6.2925   76.770   7.0401 7.073662 9.442347 
1 1 1   12    8   45 o   21.341   8.9778   2.1028   7.6640   7.7084   10.212  -5.1259   11.597   27.401   10.786   21.684   9.9579 5.717434 14.67976 
1 1 1   12    8   46 o   28.737   9.7177   10.821   7.8135   9.8229   10.802   11.916   11.316   28.991   11.183   30.715   11.541 -1.723953 16.07044 
1 1 1   12    9    0 o  197.395   6.2120  460.430   28.796  460.430   28.796  460.430   28.796  197.395   6.2120  197.395   6.2120 0.000000 0.000000 
1 1 1   12    9    1 o   38.967   11.170   18.526   10.774   26.927   15.677   11.006   14.831   46.854   13.487   35.118   13.209 11.73531 18.87800 
1 1 1   12    9    2 o  178.485   4.4012  375.658   18.489  382.440   26.762  369.466   25.574  179.896   6.3205  176.838   6.1444 3.057678 8.814900 
1 1 1   12    9    3 f   65.960   5.6437   51.744   8.6775   64.532   17.166   47.354   10.057   72.958   10.282   62.906   6.9062 10.05216 12.38583 
1 1 1   12    9    4 o   25.568   9.6652   5.5976   7.9636   9.8376   15.781   4.1491   9.2241   35.067   13.520   25.701   10.208 9.366430 16.94103 
1 1 1   12    9    5 o  210.474   3.5307  522.008   17.491  482.883   30.176  541.803   21.464  202.142   6.3425  214.365   4.2541 -12.22339 7.637017 
1 1 1   12    9    6 o   77.349   4.9322   70.873   8.9326   73.593   18.035   69.988   10.282   78.045   10.052   76.775   5.7315 1.270683 11.57100 
1 1 1   12    9    7 o  115.897   3.6922  158.300   10.072   0.0000   0.0000  158.300   10.072  ?   ?   115.897   3.6922 0.000000 3.692191 
1 1 1   12    9    8 o  208.205   3.4454  510.783   16.884   0.0000   0.0000  510.783   16.884  ?   ?   208.205   3.4454 0.000000 3.445423 
1 1 1   12    9    9 o   36.525   9.1839   16.453   7.8870   22.549   16.033   14.507   9.0588   43.674   13.875   34.697   10.327 8.977085 17.29637 
1 1 1   12    9   10 f  169.665   3.4828  339.198   13.908  317.503   25.030  348.887   16.728  163.893   6.4887  172.027   4.1314 -8.134186 7.692354 
1 1 1   12    9   11 o  159.145   3.0377  298.350   11.379  326.976   25.524  291.250   12.712  166.313   6.5205  157.219   3.4352 9.094315 7.370003 
1 1 1   12    9   12 o   83.505   3.9856   82.202   7.8335   73.667   17.846   84.239   8.7183   78.100   9.9329   84.404   4.4039 -6.303688 10.86537 
1 1 1   12    9   13 o  124.149   3.2776  181.597   9.5775  144.951   20.298  192.093   10.863  110.338   7.8675  127.670   3.6150 -17.33240 8.658217 
1 1 1   12    9   14 o  124.177   3.5705  181.722   10.436   0.0000   0.0000  181.722   10.436  ?   ?   124.177   3.5705 0.000000 3.570535 
1 1 1   12    9   15 o   57.360   5.2850   39.169   7.0549   30.190   17.133   41.002   7.7417   49.454   14.056   58.647   5.6796 -9.193905 15.15985 
1 1 1   12    9   16 o  111.079   3.3962  145.400   8.8792  142.933   20.106  145.998   9.8965  109.537   7.8506  111.289   3.7782 -1.752174 8.712404 
1 1 1   12    9   17 o   15.784   7.4956  -9.3761   7.5388   3.3930   17.039 -12.4840   8.4063   32.533   13.514   15.936   7.6610 16.59697 15.53406 
1 1 1   12    9   18 o  235.938   3.1576  655.936   17.535  671.153   37.222  651.596   19.879  238.142   6.6407  235.112   3.5923 3.030457 7.550071 
1 1 1   12    9   19 o   60.064   5.4777   42.977   7.6587   19.727   18.102   48.046   8.4525   42.423   14.776   63.502   5.7164 -21.07938 15.84348 
1 1 1   12    9   20 o   66.783   4.9457   52.953   7.7186   65.651   18.969   50.434   8.4497   73.207   11.379   65.086   5.5694 8.121201 12.66853 
1 1 1   12    9   21 o  114.772   3.4281  155.288   9.2604  149.219   21.056  156.744   10.311  111.790   8.0566  115.286   3.8000 -3.496140 8.907769 
1 1 1   12    9   22 o   59.652   7.0803   42.774   9.7469   10.247   18.826   54.686   11.393   37.246   14.650   67.514   7.2849 -30.26820 16.36111 
1 1 1   12    9   23 f  143.512   3.9020  242.949   13.180  204.263   23.383  260.964   15.957  130.943   7.6199  148.674   4.5599 -17.73088 8.880075 
1 1 1   12    9   24 o  108.873   4.5095  139.934   11.556  141.338   21.683  139.378   13.657  108.650   8.5482  108.587   5.3435 0.6297302E-01 10.08086 
1 1 1   12    9   25 o  139.712   4.0111  230.283   13.190  242.976   24.755  225.251   15.587  142.901   7.3853  138.103   4.7952 4.797485 8.805447 
1 1 1   12    9   26 o  124.227   5.3581  182.409   15.667  174.232   23.300  189.156   21.165  120.778   8.2456  126.089   7.1614 -5.310600 10.92136 
1 1 1   12    9   27 o  115.684   4.4435  157.970   12.099  153.758   22.851  159.610   14.262  113.343   8.6307  116.217   5.2138 -2.874474 10.08329 
1 1 1   12    9   28 o   77.468   6.0074   71.445   10.868   41.098   20.389   83.489   12.845   57.062   14.988   83.691   6.5737 -26.62956 16.36581 
1 1 1   12    9   29 o   78.205   4.7130   72.502   8.6348   63.992   11.785   82.366   12.688   73.129   6.9295   83.113   6.5388 -9.983818 9.527498 
1 1 1   12    9   30 o  117.188   3.7246  162.022   10.273  177.110   14.641  147.389   14.419  122.392   5.0826  111.608   5.4889 10.78361 7.480659 
1 1 1   12    9   31 o  157.047   4.7208  291.568   17.450   0.0000   0.0000  291.568   17.450  ?   ?   157.047   4.7208 0.000000 4.720800 
1 1 1   12    9   32 o   94.881   4.6045  106.473   10.283  109.999   16.414  104.196   13.192   95.805   7.3349   93.507   6.0263 2.298225 9.492996 
1 1 1   12    9   33 o   69.301   7.5743   58.061   12.154   58.061   12.154   0.0000   0.0000   69.301   7.5743  ?   ?  0.000000 7.574338 
1 1 1   12    9   34 o   29.401   11.074   8.0902   10.432   8.0902   10.432   0.0000   0.0000   29.401   11.074  ?   ?  0.000000 11.07433 
1 1 1   12    9   35 o   26.960   10.495   5.9144   9.5805  -7.2914   19.568   10.078   10.987   29.556   13.321   31.202   11.437 -1.646736 17.55734 
1 1 1   12    9   36 o   71.108   6.1889   61.004   10.255   75.434   21.352   56.678   11.691   76.661   12.246   68.158   7.4072 8.502907 14.31174 
1 1 1   12    9   37 o   54.434   6.2705   36.077   7.8868   41.954   11.020   29.904   11.293   58.079   8.2970   48.191   10.270 9.887993 13.20289 
1 1 1   12    9   38 o   44.321   7.6839   24.643   7.7251   28.764   10.760   20.259   11.098   47.094   10.016   39.253   11.362 7.841564 15.14582 
1 1 1   12    9   39 o   21.343   8.8280   2.2166   7.2275   19.655   9.7642 -18.9178   10.749   38.532   10.486   16.734   8.1854 21.79772 13.30268 
1 1 1   12    9   40 o   67.936   5.0522   55.886   8.0206   49.975   10.724   63.390   12.083   63.241   7.3413   71.331   7.2997 -8.089626 10.35276 
1 1 1   12    9   41 o   56.859   5.9468   39.846   7.8406   46.684   10.769   32.132   11.438   60.710   7.7103   48.884   10.268 11.82613 12.84035 
1 1 1   12    9   42 o   57.195   5.9820   40.505   7.9337   35.801   11.208   45.230   11.232   51.842   9.5366   59.201   8.2883 -7.358143 12.63498 
1 1 1   12    9   43 o   39.820   8.4799   21.046   7.7040   21.291   10.783   20.790   11.010   38.742   11.196   38.224   11.387 0.5171814 15.96848 
1 1 1   12    9   44 o   21.484   8.9785   2.6685   7.5870   12.491   10.652  -7.4441   10.809   30.832   11.267   19.790   9.2665 11.04181 14.58827 
1 1 1   12    9   45 o   42.171   8.9276   24.280   8.5851   27.298   12.182   21.300   12.101   42.742   11.746   37.644   12.065 5.097809 16.83825 
1 1 1   12   10    0 o   33.350   16.323   19.409   15.177   19.409   15.177   19.409   15.177   33.350   16.323   33.350   16.323 0.000000 0.000000 
1 1 1   12   10    1 o   73.030   5.1878   63.286   8.8592   59.620   10.669   71.426   15.898   70.703   6.4836   77.030   8.9349 -6.326767 11.03946 
1 1 1   12   10    2 o  149.197   4.5131  262.613   15.848  262.107   23.394  263.042   21.546  148.833   6.6782  149.161   6.1370 -0.3280334 9.069786 
1 1 1   12   10    3 o  129.796   4.5110  198.755   13.781   0.0000   0.0000  198.755   13.781  ?   ?   129.796   4.5110 0.000000 4.510979 
1 1 1   12   10    4 o  165.257   4.2478  322.103   16.522   0.0000   0.0000  322.103   16.522  ?   ?   165.257   4.2478 0.000000 4.247808 
1 1 1   12   10    5 o  216.518   4.3021  552.962   21.924   0.0000   0.0000  552.962   21.924  ?   ?   216.518   4.3021 0.000000 4.302116 
1 1 1   12   10    6 o  301.609   3.9867  1072.66   28.301  1097.72   51.063  1061.55   34.002  304.455   7.1258  299.907   4.8169 4.547913 8.601136 
1 1 1   12   10    7 f  134.058   3.7570  211.869   11.854  191.327   21.587  220.739   14.184  126.885   7.2583  136.790   4.4057 -9.905151 8.490779 
1 1 1   12   10    8 o  259.327   3.2416  792.481   19.786  793.763   40.761  792.085   22.631  258.978   6.6871  259.209   3.7094 -0.2312927 7.647054 
1 1 1   12   10    9 o  103.666   4.0631  126.738   9.9137   0.0000   0.0000  126.738   9.9137  ?   ?   103.666   4.0631 0.000000 4.063057 
1 1 1   12   10   10 o  140.949   3.1525  234.100   10.458  201.318   21.632  244.099   11.947  130.178   7.0870  143.904   3.5273 -13.72658 7.916294 
1 1 1   12   10   11 o  169.028   3.0870  336.654   12.281  279.172   25.128  354.694   14.077  153.528   6.9539  173.471   3.4478 -19.94290 7.761691 
1 1 1   12   10   12 o   72.925   4.4998   62.995   7.6859   38.786   18.184   68.261   8.4807   55.613   13.924   75.894   4.7719 -20.28145 14.71868 
1 1 1   12   10   13 o  196.111   3.0565  453.198   14.108  478.895   30.898  446.430   15.858  201.127   6.5270  194.605   3.4622 6.521759 7.388428 
1 1 1   12   10   14 o  157.552   3.1047  292.532   11.513  308.505   25.878  288.590   12.855  161.367   6.8135  156.458   3.4909 4.908920 7.655748 
1 1 1   12   10   15 o   37.491   8.3065   17.360   7.1369   23.150   17.284   16.169   7.8361   44.303   14.438   36.148   9.1900 8.154102 17.11489 
1 1 1   12   10   16 o  108.714   3.5603  139.366   9.1099  164.700   20.892  133.418   10.123  117.529   7.5931  106.338   4.0446 11.19098 8.603105 
1 1 1   12   10   17 o  201.242   3.0897  477.347   14.635  488.613   31.296  474.193   16.557  203.048   6.5484  200.531   3.5079 2.517731 7.428793 
1 1 1   12   10   18 o  111.407   5.3964  146.786   14.150  108.456   19.484  189.566   20.584   94.982   8.8161  126.212   6.9561 -31.22982 11.22990 
1 1 1   12   10   19 o  114.660   4.2213  155.200   11.392  169.600   21.329  149.453   13.475  119.204   7.6424  112.438   5.0919 6.766174 9.183331 
1 1 1   12   10   20 o   52.544   7.7439   33.518   9.2900   42.408   17.425   29.988   10.981   58.064   13.066   49.224   9.8220 8.839359 16.34608 
1 1 1   12   10   21 o  226.283   3.7359  604.095   19.897  652.325   37.680  585.446   23.430  234.458   6.8280  222.643   4.4712 11.81572 8.161708 
1 1 1   12   10   22 o   79.918   5.5061   75.927   10.294   69.155   19.828   78.425   12.044   74.937   11.618   81.095   6.3612 -6.158226 13.24543 
1 1 1   12   10   23 o   25.296   10.236   3.3789   9.4557  -1.5707   18.536   5.1199   10.994   31.421   13.606   28.019   11.139 3.402260 17.58436 
1 1 1   12   10   24 o  126.901   4.2581  190.120   12.718  174.715   23.935  196.180   15.013  120.799   8.4718  128.835   4.9509 -8.036087 9.812380 
1 1 1   12   10   25 o   46.109   7.6512   25.932   8.0124   12.629   10.838   41.967   11.899   33.603   11.444   58.672   8.8951 -25.06946 14.49481 
1 1 1   12   10   26 o  119.689   3.6519  168.999   10.288  151.786   14.309  187.416   14.801  113.270   5.3673  125.909   4.9946 -12.63870 7.331688 
1 1 1   12   10   27 o   47.245   7.5405   27.195   8.1031   15.931   11.378   38.788   11.543   36.621   11.694   56.301   9.0150 -19.67934 14.76577 
1 1 1   12   10   28 o   95.520   4.1768  107.768   9.3904  106.823   13.304  108.707   13.256   94.733   5.9978   95.581   5.9216 -0.8480759 8.428483 
1 1 1   12   10   29 o   45.097   8.6771   25.138   8.8758   12.961   14.013   33.297   11.470   35.517   12.931   51.820   9.7626 -16.30240 16.20271 
1 1 1   12   10   30 o  138.346   6.3189  227.650   20.576  227.650   20.576   0.0000   0.0000  138.346   6.3189  ?   ?  0.000000 6.318922 
1 1 1   12   10   31 o  112.810   5.5452  151.197   14.724  151.197   14.724   0.0000   0.0000  112.810   5.5452  ?   ?  0.000000 5.545243 
1 1 1   12   10   32 o  134.978   4.1511  215.752   13.188  206.408   24.622  219.511   15.617  130.677   8.0445  135.987   4.8791 -5.310211 9.408469 
1 1 1   12   10   33 o   50.771   8.3796   31.995   9.6641   19.518   19.813   35.890   11.070   41.644   15.344   53.613   9.0983 -11.96882 17.83842 
1 1 1   12   10   34 o   86.905   4.2575   89.702   8.7084   85.365   12.188   94.226   12.448   84.133   6.1984   88.474   6.0132 -4.340836 8.635904 
1 1 1   12   10   35 o   39.902   9.1145   20.394   8.3724   18.854   10.492   23.094   13.891   38.124   11.051   41.883   12.858 -3.758980 16.95440 
1 1 1   12   10   36 o   33.482   9.2203   14.459   7.4969   9.5903   10.082   20.481   11.213   29.643   10.941   39.335   11.431 -9.692158 15.82298 
1 1 1   12   10   37 o   26.192   9.4732   7.6593   7.5023   4.2527   10.221   11.639   11.047   25.683   10.547   31.510   11.480 -5.826984 15.58990 
1 1 1   12   10   38 o   32.748   9.2969   14.123   7.4998   16.973   10.246   10.832   11.008   35.555   11.064   30.598   11.405 4.956633 15.88974 
1 1 1   12   10   39 o   20.664   8.9533   0.2883   8.0367   6.3455   11.665  -5.1852   11.088   27.650   11.301   21.281   9.7596 6.369373 14.93208 
1 1 1   12   10   40 o   18.046   8.2058  -3.2456   7.6238 -15.5317   10.927   8.4076   10.642   17.506   8.4930   28.118   11.029 -10.61205 13.92005 
1 1 1   12   10   41 o   27.029   9.7603   9.0247   7.9592  -0.0961   11.593   17.157   10.947   23.663   10.486   34.786   11.498 -11.12346 15.56171 
1 1 1   12   10   42 o   61.661   5.9382   47.609   8.5115   46.506   11.861   48.781   12.222   58.909   8.8259   60.313   8.8748 -1.403652 12.51637 
1 1 1   12   10   43 o   32.358   10.037   14.903   8.4397   20.017   11.628   9.2093   12.269   36.360   11.842   28.587   11.627 7.772783 16.59556 
1 1 1   12   11    0 o  250.576   6.4361  741.600   37.902  741.600   37.902  741.600   37.902  250.576   6.4361  250.576   6.4361 0.000000 0.000000 
1 1 1   12   11    1 o   65.879   6.1578   51.821   9.4375   40.597   11.751   72.215   15.840   57.720   8.9387   77.373   8.8574 -19.65302 12.58389 
1 1 1   12   11    2 o  136.915   7.1834  222.999   23.068  222.999   23.068   0.0000   0.0000  136.915   7.1834  ?   ?  0.000000 7.183357 
1 1 1   12   11    3 o   45.357   11.368   25.658   12.112   29.557   18.390   22.670   16.097   48.976   14.745   43.566   13.909 5.410011 20.27008 
1 1 1   12   11    4 o   98.897   4.7715  115.520   11.107   87.111   19.897  128.379   13.386   84.760   10.177  104.052   5.4852 -19.29224 11.56120 
1 1 1   12   11    5 o   95.168   4.1426  106.881   9.2792   99.252   13.069  114.637   13.177   91.359   6.1132   98.273   5.7216 -6.914185 8.372991 
1 1 1   12   11    6 o   70.031   6.0664   58.491   9.9005   53.981   19.341   60.092   11.525   65.761   12.957   70.837   7.0042 -5.075790 14.72866 
1 1 1   12   11    7 o   33.289   10.351   13.218   8.9693   9.5518   18.366   14.367   10.278   36.514   14.435   34.881   11.113 1.632847 18.21723 
1 1 1   12   11    8 o  142.159   3.8431  238.424   12.859  231.114   23.812  241.433   15.278  139.327   7.2866  142.982   4.5399 -3.655899 8.585118 
1 1 1   12   11    9 o  183.289   3.6498  396.269   15.745  390.395   28.619  398.819   18.855  181.430   6.7020  183.787   4.3589 -2.357544 7.994788 
1 1 1   12   11   10 o  108.825   4.2807  139.828   10.965  144.116   20.424  138.092   12.996  109.765   7.9597  108.073   5.1092 1.692101 9.458371 
1 1 1   12   11   11 o  177.781   3.6292  372.851   15.186  373.239   28.007  372.690   18.073  177.356   6.7092  177.652   4.3223 -0.2961426 7.980942 
1 1 1   12   11   12 o   59.995   5.6580   42.987   7.8952   58.939   18.705   39.528   8.7091   68.927   11.963   57.356   6.5697 11.57095 13.64859 
1 1 1   12   11   13 o  109.960   3.5927  142.651   9.2983  135.849   20.132  144.495   10.483  106.468   8.0945  110.633   4.0260 -4.164742 9.040463 
1 1 1   12   11   14 o   96.995   3.8351  111.043   8.7553   91.002   19.471  116.122   9.8022   86.612   9.7189   99.160   4.1999 -12.54819 10.58757 
1 1 1   12   11   15 o   49.142   8.2950   29.577   9.2528   34.975   17.839   27.591   10.823   52.547   14.121   47.074   10.072 5.472626 17.34503 
1 1 1   12   11   16 o   39.407   9.7170   19.357   8.9558  -3.3761   16.704   28.528   10.609   28.978   12.725   47.938   9.7353 -18.96018 16.02181 
1 1 1   12   11   17 o   54.648   7.5684   36.218   9.4734   38.856   17.678   35.155   11.221   55.328   13.658   53.451   9.2540 1.876755 16.49743 
1 1 1   12   11   18 o  120.575   4.1791  171.723   11.860  155.933   21.173  178.943   14.317  114.089   7.9343  122.993   4.9457 -8.904572 9.349461 
1 1 1   12   11   19 o   77.203   5.5960   70.969   10.100   78.069   18.570   67.987   12.035   80.004   10.086   75.331   6.8630 4.672981 12.19948 
1 1 1   12   11   20 o   46.828   8.9414   27.074   9.4957   52.112   18.424   18.018   11.081   64.466   12.594   38.331   11.424 26.13453 17.00356 
1 1 1   12   11   21 o   49.536   6.7441   29.670   7.6587   29.405   10.477   29.973   11.224   48.742   9.4737   49.104   10.050 -0.3622131 13.81115 
1 1 1   12   11   22 o   66.644   5.4734   52.941   8.5097   40.595   11.970   65.557   12.100   57.565   9.1400   73.933   7.0386 -16.36841 11.53607 
1 1 1   12   11   23 o  110.668   3.6977  144.549   9.6315  142.649   13.490  146.524   13.756  109.781   5.2209  111.258   5.2530 -1.477104 7.406214 
1 1 1   12   11   24 o   22.727   9.2040   2.6995   7.6518   11.037   10.768  -5.8037   10.875   32.158   11.381   21.787   9.8650 10.37119 15.06168 
1 1 1   12   11   25 o   31.933   9.5592   12.406   7.7460   14.021   10.868   10.739   11.043   34.682   11.456   32.064   11.506 2.617733 16.23718 
1 1 1   12   11   26 o  110.833   4.9385  145.461   12.883  149.725   18.047  141.032   18.396  111.917   6.8847  108.516   7.2442 3.401070 9.993825 
1 1 1   12   11   27 o   49.841   8.9608   30.751   10.125   43.724   13.790   15.577   14.914   59.301   10.251   37.640   13.387 21.66035 16.86087 
1 1 1   12   11   28 o   79.798   7.8156   77.106   14.491   65.472   20.387   88.985   20.601   71.898   12.501   84.861   10.541 -12.96243 16.35189 
1 1 1   12   11   29 o  114.225   5.8267  155.878   15.613  135.753   22.677  174.016   21.528  105.376   9.2365  120.068   7.6578 -14.69196 11.99808 
1 1 1   12   11   30 o   33.968   9.1094   14.551   7.4327   17.059   10.549   12.079   10.474   36.848   11.184   32.434   11.243 4.414364 15.85819 
1 1 1   12   11   31 o  108.699   3.7013  140.012   9.4695  147.686   13.516  132.615   13.271  111.276   5.1606  105.256   5.3748 6.020668 7.451208 
1 1 1   12   11   32 o   32.062   9.3004   13.026   7.4291   11.887   10.581   14.133   10.433   32.010   11.287   33.860   11.226 -1.850483 15.91947 
1 1 1   12   11   33 o   56.837   5.9308   39.339   7.8171   48.126   11.055   30.553   11.055   62.255   7.7094   48.523   10.012 13.73230 12.63633 
1 1 1   12   11   34 o  104.791   3.8051  130.785   9.3852  136.659   13.331  125.012   13.215  106.518   5.3172  101.637   5.5453 4.880661 7.682652 
1 1 1   12   11   35 o   17.396   7.9577  -4.0498   7.3080  -0.3986   10.279  -7.7816   10.392   22.865   10.013   19.654   9.1641 3.210812 13.57326 
1 1 1   12   11   36 o   26.201   9.4445   8.0325   7.4477   1.1275   10.289   15.633   10.795   23.504   10.157   34.122   11.423 -10.61781 15.28554 
1 1 1   12   11   37 o   22.034   9.2818   2.3284   8.2097   8.7701   10.483  -7.8901   13.203   28.278   10.986   22.167   10.334 6.110851 15.08276 
1 1 1   12   11   38 o   29.063   9.7011   11.212   7.7859   15.980   10.881   6.2092   11.145   33.742   11.468   26.699   10.995 7.043524 15.88687 
1 1 1   12   11   39 o   38.796   9.3540   20.873   8.4418   18.023   12.047   23.622   11.833   35.028   12.062   39.747   11.796 -4.719131 16.87149 
1 1 1   12   11   40 o   18.198   8.3321  -3.2999   8.0352 -10.3269   11.447   3.5264   11.282   19.181   9.1446   24.741   10.664 -5.560266 14.04802 
1 1 1   12   11   41 o   15.687   7.5675 -10.3186   8.3714   15.067   11.826 -35.8177   11.852   31.945   11.838   14.166   7.1703 17.77938 13.84033 
1 1 1   12   11   42 o   32.855   10.349   16.195   8.9335   15.404   12.813   16.943   12.462   31.784   12.201   32.850   12.156 -1.065506 17.22344 
1 1 1   12   12    0 o   66.397   13.140   57.770   18.251   57.770   18.251   57.770   18.251   66.397   13.140   66.397   13.140 0.000000 0.000000 
1 1 1   12   12    1 o   26.462   14.243   11.861   12.279   11.861   12.279   11.861   12.279   26.462   14.243   26.462   14.243 0.000000 0.000000 
1 1 1   12   12    2 o   16.756   11.206  -4.3012   12.205  -4.3012   12.205  -4.3012   12.205   16.756   11.206   16.756   11.206 0.000000 0.000000 
1 1 1   12   12    3 o   64.958   8.7620   52.491   12.710   52.491   12.710   52.491   12.710   64.958   8.7620   64.958   8.7620 0.000000 0.000000 
1 1 1   12   12    4 o  162.571   4.7043  312.195   17.967  312.195   17.967  312.195   17.967  162.571   4.7043  162.571   4.7043 0.000000 0.000000 
1 1 1   12   12    5 o  208.666   4.6518  513.804   22.821  513.804   22.821  513.804   22.821  208.666   4.6518  208.666   4.6518 0.000000 0.000000 
1 1 1   12   12    6 o  138.164   7.3383  227.238   23.710  227.238   23.710  227.238   23.710  138.164   7.3383  138.164   7.3383 0.000000 0.000000 
1 1 1   12   12    7 o   27.929   16.468   10.723   18.494   10.723   18.494   10.723   18.494   27.929   16.468   27.929   16.468 0.000000 0.000000 
1 1 1   12   12    8 o  129.734   7.5712  200.770   22.939  200.770   22.939  200.770   22.939  129.734   7.5712  129.734   7.5712 0.000000 0.000000 
1 1 1   12   12    9 o   16.274   10.811  -3.0830   11.040  -3.0830   11.040  -3.0830   11.040   16.274   10.811   16.274   10.811 0.000000 0.000000 
1 1 1   12   12   10 o  199.163   4.4533  468.093   20.852  468.093   20.852  468.093   20.852  199.163   4.4533  199.163   4.4533 0.000000 0.000000 
1 1 1   12   12   11 o   26.087   15.441   9.1631   16.369   9.1631   16.369   9.1631   16.369   26.087   15.441   26.087   15.441 0.000000 0.000000 
1 1 1   12   12   12 o   17.529   11.992  -9.8620   15.633  -9.8620   15.633  -9.8620   15.633   17.529   11.992   17.529   11.992 0.000000 0.000000 
1 1 1   12   12   13 o   28.171   16.022   12.455   16.543   12.455   16.543   12.455   16.543   28.171   16.022   28.171   16.022 0.000000 0.000000 
1 1 1   12   12   14 o   73.404   11.267   68.229   18.102   68.229   18.102   68.229   18.102   73.404   11.267   73.404   11.267 0.000000 0.000000 
1 1 1   12   12   15 o   45.590   16.618   32.984   16.421   32.984   16.421   32.984   16.421   45.590   16.618   45.590   16.618 0.000000 0.000000 
1 1 1   12   12   16 o   88.271   9.5424   95.451   19.239   95.451   19.239   95.451   19.239   88.271   9.5424   88.271   9.5424 0.000000 0.000000 
1 1 1   12   12   17 o   16.459   11.503 -16.1285   16.437 -16.1285   16.437 -16.1285   16.437   16.459   11.503   16.459   11.503 0.000000 0.000000 
1 1 1   12   12   18 o   13.912   9.5213  -6.3555   9.8792  -6.3555   9.8792  -6.3555   9.8792   13.912   9.5213   13.912   9.5213 0.000000 0.000000 
1 1 1   12   12   19 f   53.744   10.212   37.681   11.561   37.681   11.561   37.681   11.561   53.744   10.212   53.744   10.212 0.000000 0.000000 
1 1 1   12   12   20 f  113.005   5.2091  151.583   13.788  151.583   13.788  151.583   13.788  113.005   5.2091  113.005   5.2091 0.000000 0.000000 
1 1 1   12   12   21 o   23.500   13.190   8.8969   11.017   8.8969   11.017   8.8969   11.017   23.500   13.190   23.500   13.190 0.000000 0.000000 
1 1 1   12   12   22 o   76.719   6.8210   71.207   12.093   71.207   12.093   71.207   12.093   76.719   6.8210   76.719   6.8210 0.000000 0.000000 
1 1 1   12   12   23 o   25.733   14.568   10.613   13.596   10.613   13.596   10.613   13.596   25.733   14.568   25.733   14.568 0.000000 0.000000 
1 1 1   12   12   24 o   21.134   13.480   1.6395   14.858   1.6395   14.858   1.6395   14.858   21.134   13.480   21.134   13.480 0.000000 0.000000 
1 1 1   12   12   25 o   70.864   12.513   65.474   18.928   65.474   18.928   65.474   18.928   70.864   12.513   70.864   12.513 0.000000 0.000000 
1 1 1   12   12   26 o   83.614   10.421   87.481   19.648   87.481   19.648   87.481   19.648   83.614   10.421   83.614   10.421 0.000000 0.000000 
1 1 1   12   12   27 o   94.952   5.6729  107.941   12.575  107.941   12.575  107.941   12.575   94.952   5.6729   94.952   5.6729 0.000000 0.000000 
1 1 1   12   12   28 o   82.049   6.2999   81.391   12.001   81.391   12.001   81.391   12.001   82.049   6.2999   82.049   6.2999 0.000000 0.000000 
1 1 1   12   12   29 o   75.828   6.6327   70.085   11.629   70.085   11.629   70.085   11.629   75.828   6.6327   75.828   6.6327 0.000000 0.000000 
1 1 1   12   12   30 o   86.806   5.9582   91.079   12.042   91.079   12.042   91.079   12.042   86.806   5.9582   86.806   5.9582 0.000000 0.000000 
1 1 1   12   12   31 o   15.311   10.218  -2.4748   10.060  -2.4748   10.060  -2.4748   10.060   15.311   10.218   15.311   10.218 0.000000 0.000000 
1 1 1   12   12   32 o   35.885   13.309   21.633   10.438   21.633   10.438   21.633   10.438   35.885   13.309   35.885   13.309 0.000000 0.000000 
1 1 1   12   12   33 o   50.218   10.523   35.071   10.956   35.071   10.956   35.071   10.956   50.218   10.523   50.218   10.523 0.000000 0.000000 
1 1 1   12   12   34 o   34.875   13.729   21.784   10.818   21.784   10.818   21.784   10.818   34.875   13.729   34.875   13.729 0.000000 0.000000 
1 1 1   12   12   35 f   9.1672   6.7412 -26.7370   10.055 -26.7370   10.055 -26.7370   10.055   9.1672   6.7412   9.1672   6.7412 0.000000 0.000000 
1 1 1   12   12   36 o   21.693   14.384   4.2916   19.395   4.2916   19.395   4.2916   19.395   21.693   14.384   21.693   14.384 0.000000 0.000000 
1 1 1   12   12   37 o   17.108   11.269   1.6333   11.586   1.6333   11.586   1.6333   11.586   17.108   11.269   17.108   11.269 0.000000 0.000000 
1 1 1   12   12   38 o   21.023   12.800   9.5184   11.891   9.5184   11.891   9.5184   11.891   21.023   12.800   21.023   12.800 0.000000 0.000000 
1 1 1   12   12   39 o   34.843   14.780   26.485   12.289   26.485   12.289   26.485   12.289   34.843   14.780   34.843   14.780 0.000000 0.000000 
1 1 1   12   12   40 o   12.602   9.0006 -11.3034   12.046 -11.3034   12.046 -11.3034   12.046   12.602   9.0006   12.602   9.0006 0.000000 0.000000 
1 1 1   13    0    1 o  241.055   6.2678  685.710   35.507  685.710   35.507  685.710   35.507  241.055   6.2678  241.055   6.2678 0.000000 0.000000 
1 1 1   13    0    2 o  347.917   7.4631  1427.95   61.051  1427.95   61.051  1427.95   61.051  347.917   7.4631  347.917   7.4631 0.000000 0.000000 
1 1 1   13    0    3 o   56.009   8.1094   39.208   10.038   39.208   10.038   39.208   10.038   56.009   8.1094   56.009   8.1094 0.000000 0.000000 
1 1 1   13    0    4 o   96.145   7.1433  110.678   15.960  110.678   15.960  110.678   15.960   96.145   7.1433   96.145   7.1433 0.000000 0.000000 
1 1 1   13    0    5 o  294.103   4.7794  1019.17   33.065  1019.17   33.065  1019.17   33.065  294.103   4.7794  294.103   4.7794 0.000000 0.000000 
1 1 1   13    0    6 f  116.197   4.5959  159.704   12.525  159.704   12.525  159.704   12.525  116.197   4.5959  116.197   4.5959 0.000000 0.000000 
1 1 1   13    0    7 o  167.915   4.1556  332.540   16.401  332.540   16.401  332.540   16.401  167.915   4.1556  167.915   4.1556 0.000000 0.000000 
1 1 1   13    0    8 o  114.326   4.5379  154.609   12.167  154.609   12.167  154.609   12.167  114.326   4.5379  114.326   4.5379 0.000000 0.000000 
1 1 1   13    0    9 o  653.700   8.5143  5039.12  130.951  5039.12  130.951  5039.12  130.951  653.700   8.5143  653.700   8.5143 0.000000 0.000000 
1 1 1   13    0   10 o  196.634   4.2093  455.821   19.461  455.821   19.461  455.821   19.461  196.634   4.2093  196.634   4.2093 0.000000 0.000000 
1 1 1   13    0   11 o  158.334   6.2565  296.665   23.233  296.665   23.233  296.665   23.233  158.334   6.2565  158.334   6.2565 0.000000 0.000000 
1 1 1   13    0   12 o  336.304   5.1314  1332.75   40.597  1332.75   40.597  1332.75   40.597  336.304   5.1314  336.304   5.1314 0.000000 0.000000 
1 1 1   13    0   13 o  326.550   5.0470  1256.59   38.770  1256.59   38.770  1256.59   38.770  326.550   5.0470  326.550   5.0470 0.000000 0.000000 
1 1 1   13    0   14 o  266.877   4.5657  839.356   28.660  839.356   28.660  839.356   28.660  266.877   4.5657  266.877   4.5657 0.000000 0.000000 
1 1 1   13    0   15 f  210.944   4.2568  524.544   21.115  524.544   21.115  524.544   21.115  210.944   4.2568  210.944   4.2568 0.000000 0.000000 
1 1 1   13    0   16 o  133.209   4.3103  209.584   13.482  209.584   13.482  209.584   13.482  133.209   4.3103  133.209   4.3103 0.000000 0.000000 
1 1 1   13    0   17 o   63.383   6.5010   48.806   9.4646   48.806   9.4646   48.806   9.4646   63.383   6.5010   63.383   6.5010 0.000000 0.000000 
1 1 1   13    0   18 o   76.768   5.7001   70.558   10.169   70.558   10.169   70.558   10.169   76.768   5.7001   76.768   5.7001 0.000000 0.000000 
1 1 1   13    0   19 o  360.292   7.3800  1532.05   62.524  1532.05   62.524  1532.05   62.524  360.292   7.3800  360.292   7.3800 0.000000 0.000000 
1 1 1   13    0   20 o  194.594   5.5261  447.126   25.264  447.126   25.264  447.126   25.264  194.594   5.5261  194.594   5.5261 0.000000 0.000000 
1 1 1   13    0   21 o  189.121   4.1838  421.770   18.603  421.770   18.603  421.770   18.603  189.121   4.1838  189.121   4.1838 0.000000 0.000000 
1 1 1   13    0   22 f   14.255   10.280 -31.8477   17.428 -31.8477   17.428 -31.8477   17.428   14.255   10.280   14.255   10.280 0.000000 0.000000 
1 1 1   13    0   23 o  188.244   6.7484  419.307   29.813  419.307   29.813  419.307   29.813  188.244   6.7484  188.244   6.7484 0.000000 0.000000 
1 1 1   13    0   24 o  114.940   4.5686  156.337   12.315  156.337   12.315  156.337   12.315  114.940   4.5686  114.940   4.5686 0.000000 0.000000 
1 1 1   13    0   25 f  225.373   7.0151  600.741   37.130  600.741   37.130  600.741   37.130  225.373   7.0151  225.373   7.0151 0.000000 0.000000 
1 1 1   13    0   26 o   25.698   12.248   11.475   8.4743   11.475   8.4743   11.475   8.4743   25.698   12.248   25.698   12.248 0.000000 0.000000 
1 1 1   13    0   27 f   75.984   5.4858   69.109   9.6934   69.109   9.6934   69.109   9.6934   75.984   5.4858   75.984   5.4858 0.000000 0.000000 
1 1 1   13    0   28 o   89.748   4.8333   95.742   10.142   95.742   10.142   95.742   10.142   89.748   4.8333   89.748   4.8333 0.000000 0.000000 
1 1 1   13    0   29 o   66.598   5.2518   53.255   8.1144   53.255   8.1144   53.255   8.1144   66.598   5.2518   66.598   5.2518 0.000000 0.000000 
1 1 1   13    0   30 o  337.024   7.7994  1344.48   61.793  1344.48   61.793  1344.48   61.793  337.024   7.7994  337.024   7.7994 0.000000 0.000000 
1 1 1   13    0   31 f  124.812   8.7847  187.047   25.513  187.047   25.513  187.047   25.513  124.812   8.7847  124.812   8.7847 0.000000 0.000000 
1 1 1   13    0   32 o  164.110   7.6491  320.396   29.399  320.396   29.399  320.396   29.399  164.110   7.6491  164.110   7.6491 0.000000 0.000000 
1 1 1   13    0   33 o  142.652   4.7476  240.708   15.901  240.708   15.901  240.708   15.901  142.652   4.7476  142.652   4.7476 0.000000 0.000000 
1 1 1   13    0   34 o  143.820   4.8091  244.734   16.238  244.734   16.238  244.734   16.238  143.820   4.8091  143.820   4.8091 0.000000 0.000000 
1 1 1   13    0   35 f   33.003   14.064   18.472   11.119   18.472   11.119   18.472   11.119   33.003   14.064   33.003   14.064 0.000000 0.000000 
1 1 1   13    0   36 o   22.450   12.800   7.8973   10.594   7.8973   10.594   7.8973   10.594   22.450   12.800   22.450   12.800 0.000000 0.000000 
1 1 1   13    0   37 o   12.667   8.9032 -11.1836   10.268 -11.1836   10.268 -11.1836   10.268   12.667   8.9032   12.667   8.9032 0.000000 0.000000 
1 1 1   13    0   38 o  148.276   4.7279  260.664   16.462  260.664   16.462  260.664   16.462  148.276   4.7279  148.276   4.7279 0.000000 0.000000 
1 1 1   13    0   39 o   14.497   10.039  -9.1647   11.775  -9.1647   11.775  -9.1647   11.775   14.497   10.039   14.497   10.039 0.000000 0.000000 
1 1 1   13    0   40 o   54.957   9.3433   39.350   11.037   39.350   11.037   39.350   11.037   54.957   9.3433   54.957   9.3433 0.000000 0.000000 
1 1 1   13    0   41 o   40.064   12.864   24.989   10.702   24.989   10.702   24.989   10.702   40.064   12.864   40.064   12.864 0.000000 0.000000 
1 1 1   13    0   42 o   30.518   13.769   17.263   10.617   17.263   10.617   17.263   10.617   30.518   13.769   30.518   13.769 0.000000 0.000000 
1 1 1   13    0   43 o   27.505   13.827   15.020   11.017   15.020   11.017   15.020   11.017   27.505   13.827   27.505   13.827 0.000000 0.000000 
1 1 1   13    0   44 o   24.607   13.303   12.421   10.754   12.421   10.754   12.421   10.754   24.607   13.303   24.607   13.303 0.000000 0.000000 
1 1 1   13    0   45 o   29.142   14.123   17.945   11.314   17.945   11.314   17.945   11.314   29.142   14.123   29.142   14.123 0.000000 0.000000 
1 1 1   13    0   46 o   83.055   6.5482   87.613   12.618   87.613   12.618   87.613   12.618   83.055   6.5482   83.055   6.5482 0.000000 0.000000 
1 1 1   13    0   47 o   14.126   9.6937  -3.1808   10.392  -3.1808   10.392  -3.1808   10.392   14.126   9.6937   14.126   9.6937 0.000000 0.000000 
1 1 1   13    0   48 o   15.877   10.640   1.3023   11.107   1.3023   11.107   1.3023   11.107   15.877   10.640   15.877   10.640 0.000000 0.000000 
1 1 1   13    1    0 o   12.443   8.8518 -15.7479   11.218 -15.7479   11.218 -15.7479   11.218   12.443   8.8518   12.443   8.8518 0.000000 0.000000 
1 1 1   13    1    1 o  438.581   6.1547  2268.59   63.534  2243.43   88.971  2294.78   90.756  435.675   8.6764  440.617   8.7512 -4.941772 12.32329 
1 1 1   13    1    2 o  357.435   7.5598  1508.46   63.600   0.0000   0.0000  1508.46   63.600  ?   ?   357.435   7.5598 0.000000 7.559821 
1 1 1   13    1    3 o  171.726   4.1278  347.388   16.684  346.964   23.344  347.830   23.855  171.540   5.7817  171.747   5.9012 -0.2071381 8.261479 
1 1 1   13    1    4 o   91.618   6.7856   99.585   14.528   99.585   14.528   0.0000   0.0000   91.618   6.7856  ?   ?  0.000000 6.785579 
1 1 1   13    1    5 o  101.667   4.6482  121.794   11.123   92.371   14.439  164.737   17.444   88.192   7.0139  118.010   6.3030 -29.81831 9.429864 
1 1 1   13    1    6 o  211.756   4.1929  528.246   20.898  510.809   28.126  549.738   31.225  208.137   5.7412  215.892   6.1449 -7.754883 8.409624 
1 1 1   13    1    7 o  296.923   4.7321  1038.92   33.071  1047.74   46.689  1030.04   46.850  297.987   6.6569  295.449   6.7372 2.537598 9.471202 
1 1 1   13    1    8 o  311.487   4.8524  1143.44   35.575  1123.83   48.830  1165.62   51.935  308.603   6.7226  314.250   7.0216 -5.647400 9.720928 
1 1 1   13    1    9 o  193.273   4.0414  440.042   18.384  431.605   24.958  450.050   27.183  191.327   5.5422  195.348   5.9122 -4.020142 8.103716 
1 1 1   13    1   10 o  313.259   4.8770  1156.55   35.958  1181.89   51.232  1131.95   50.482  316.442   6.8786  309.677   6.9260 6.764740 9.761387 
1 1 1   13    1   11 o  330.111   5.0376  1284.49   39.141  1238.15   52.335  1343.31   58.963  323.880   6.8653  337.268   7.4278 -13.38864 10.11457 
1 1 1   13    1   12 o  109.295   4.3885  140.751   11.289  109.094   14.304  193.044   18.384   95.947   6.3701  127.924   6.1057 -31.97687 8.823685 
1 1 1   13    1   13 o   47.118   6.6511   26.716   7.1710   38.286   10.948   18.022   9.4903   56.278   8.5325   38.351   10.297 17.92719 13.37278 
1 1 1   13    1   14 o  178.161   3.3168  373.816   13.908  370.889   22.723  375.569   17.588  177.354   5.4435  178.540   4.1854 -1.186401 6.866495 
1 1 1   13    1   15 o  223.757   3.4342  589.673   18.086  581.895   29.779  594.219   22.766  222.123   5.6961  224.567   4.3073 -2.443787 7.141278 
1 1 1   13    1   16 o   91.327   3.9457   98.258   8.4815   93.160   13.049  101.988   11.161   88.633   6.2959   92.870   5.1258 -4.237000 8.118616 
1 1 1   13    1   17 o  180.538   3.2979  383.860   14.014  372.775   22.451  390.936   17.938  177.804   5.3646  182.153   4.1839 -4.349274 6.803250 
1 1 1   13    1   18 f  103.974   3.6890  127.342   9.0279  126.668   13.794  127.847   11.941  103.477   5.6853  104.144   4.8713 -0.6670990 7.486786 
1 1 1   13    1   19 o  386.033   5.4848  1757.35   49.835  1719.54   68.248  1800.55   72.940  381.497   7.6007  390.310   7.9398 -8.812866 10.99143 
1 1 1   13    1   20 o  101.652   4.2096  121.752   10.072  116.181   13.350  129.111   15.344   99.082   5.7493  104.415   6.2726 -5.333664 8.508859 
1 1 1   13    1   21 o  292.252   3.8106  1006.16   26.212  1031.27   45.109  993.354   32.207  295.597   6.4836  290.309   4.7135 5.287415 8.015852 
1 1 1   13    1   22 o  282.626   6.8938  943.175   45.858   0.0000   0.0000  943.175   45.858  ?   ?   282.626   6.8938 0.000000 6.893815 
1 1 1   13    1   23 o  221.613   6.6004  579.797   34.428   0.0000   0.0000  579.797   34.428  ?   ?   221.613   6.6004 0.000000 6.600406 
1 1 1   13    1   24 o  295.694   3.8410  1030.11   26.732  1027.14   44.440  1031.80   33.463  294.975   6.4009  295.842   4.8057 -0.8667603 8.004148 
1 1 1   13    1   25 o  271.912   3.6764  871.045   23.529  870.665   38.845  871.266   29.570  271.599   6.0765  271.862   4.6213 -0.2620850 7.634160 
1 1 1   13    1   26 o  181.323   3.2730  387.276   13.968  406.989   22.460  374.841   17.838  185.757   5.1371  178.333   4.2498 7.424057 6.667099 
1 1 1   13    1   27 o  256.546   3.5592  775.448   21.491  804.553   36.429  759.911   26.617  261.047   5.9290  253.880   4.4543 7.167709 7.415830 
1 1 1   13    1   28 o   36.709   10.098   16.511   8.9983   0.0000   0.0000   16.511   8.9983  ?   ?    36.709   10.098 0.000000 10.09836 
1 1 1   13    1   29 o  169.221   3.5760  337.428   14.243  349.963   29.818  333.723   16.212  171.977   7.3664  168.255   4.0937 3.721588 8.427495 
1 1 1   13    1   30 o  108.628   6.3920  139.924   16.271  127.169   23.992  150.787   22.140  102.952   10.028  112.479   8.4242 -9.526955 13.09722 
1 1 1   13    1   31 o  168.331   3.5884  333.899   14.217  322.920   29.594  337.193   16.210  165.162   7.6129  169.127   4.0722 -3.965408 8.633602 
1 1 1   13    1   32 o  174.904   3.0127  360.337   12.402  373.640   32.203  358.020   13.439  177.657   7.7013  174.326   3.2753 3.330597 8.368821 
1 1 1   13    1   33 f  121.192   3.1085  173.017   8.8668  187.163   26.740  171.270   9.3986  125.258   9.1328  120.571   3.3119 4.687317 9.714807 
1 1 1   13    1   34 o  227.290   3.8518  608.926   20.606  647.909   39.879  594.728   24.067  233.986   7.2412  224.555   4.5537 9.431274 8.553998 
1 1 1   13    1   35 o   90.802   5.3542   97.688   11.392  104.515   23.974   95.697   12.948   92.927   11.186   89.769   6.1653 3.158440 12.77226 
1 1 1   13    1   36 o   86.217   4.4833   87.948   9.0664   77.194   12.880   98.510   12.765   80.451   6.8677   91.081   5.9877 -10.63012 9.111444 
1 1 1   13    1   37 o  131.836   3.5088  204.940   10.888  210.412   15.648  199.805   15.159  133.453   4.9818  130.049   4.9525 3.404266 7.024631 
1 1 1   13    1   38 o  173.991   3.2441  356.974   13.285  340.870   18.581  373.818   19.003  169.844   4.6480  177.880   4.5390 -8.035919 6.496583 
1 1 1   13    1   39 o   47.234   8.0299   27.354   8.6077   34.765   11.847   19.067   12.528   52.958   9.8675   39.536   12.223 13.42241 15.70870 
1 1 1   13    1   40 o   52.121   6.4941   32.831   7.7939   30.577   10.982   35.118   11.063   49.503   9.7722   53.302   9.1479 -3.798866 13.38583 
1 1 1   13    1   41 o   17.969   8.0841  -3.3087   7.1684  -9.4713   10.205   2.6939   10.072   19.320   9.0329   25.256   10.432 -5.935608 13.79908 
1 1 1   13    1   42 o   18.322   8.2153  -3.0250   7.3344  -7.0338   10.495   0.8025   10.254   20.583   9.4599   24.185   10.289 -3.602274 13.97716 
1 1 1   13    1   43 o   29.317   9.6355   10.291   7.6917   8.5524   10.697   12.152   11.068   29.611   11.200   32.625   11.540 -3.013630 16.08103 
1 1 1   13    1   44 o   65.020   5.5235   51.020   8.3730   45.310   11.724   56.965   11.962   60.223   8.5079   68.009   7.6031 -7.785988 11.41016 
1 1 1   13    1   45 o  107.430   3.9230  137.288   9.9196  134.911   14.098  139.620   13.960  105.733   5.6857  107.640   5.5289 -1.906883 7.930687 
1 1 1   13    1   46 o   44.287   8.1047   24.928   8.1367   13.745   11.577   35.847   11.439   33.500   11.807   52.645   9.5846 -19.14521 15.20739 
1 1 1   13    1   47 o   31.009   9.7130   12.359   7.8819   13.507   11.181   11.225   11.113   32.955   11.605   31.144   11.489 1.811148 16.32958 
1 1 1   13    1   48 o   42.546   8.6874   23.590   8.4054   19.220   11.780   28.123   11.997   37.534   11.890   45.259   11.298 -7.725285 16.40149 
1 1 1   13    2    0 o  151.673   5.6569  272.022   20.131  272.022   20.131  272.022   20.131  151.673   5.6569  151.673   5.6569 0.000000 0.000000 
1 1 1   13    2    1 o  227.384   4.2195  609.109   22.583  637.079   33.020  584.531   30.953  232.417   6.0361  222.636   5.9070 9.781265 8.445547 
1 1 1   13    2    2 o   17.220   8.3886 -19.8693   10.960   0.0000   0.0000 -19.8693   10.960  ?   ?    17.220   8.3886 0.000000 8.388551 
1 1 1   13    2    3 o  292.180   6.6945  1007.35   46.038   0.0000   0.0000  1007.35   46.038  ?   ?   292.180   6.6945 0.000000 6.694533 
1 1 1   13    2    4 o  336.436   7.1660  1336.18   56.745  1336.18   56.745   0.0000   0.0000  336.436   7.1660  ?   ?  0.000000 7.166048 
1 1 1   13    2    5 o  141.962   4.0552  237.409   13.550  228.025   18.532  248.187   19.861  139.063   5.6620  145.073   5.8165 -6.009811 8.117313 
1 1 1   13    2    6 o  104.563   4.4304  128.822   10.903  128.504   14.760  129.205   16.177  104.205   6.0440  104.433   6.6155 -0.2277603 8.960692 
1 1 1   13    2    7 o  216.420   4.1411  551.789   21.094  599.010   31.232  512.177   28.605  225.368   5.8879  208.399   5.8317 16.96962 8.287076 
1 1 1   13    2    8 o  317.238   4.9025  1186.15   36.606  1214.63   52.513  1159.23   51.054  320.780   6.9552  313.383   6.9217 7.396851 9.812484 
1 1 1   13    2    9 o  555.663   7.3957  3646.25   96.724  3751.59  141.608  3554.12  132.431  562.571   10.695  547.718   10.273 14.85266 14.82913 
1 1 1   13    2   10 o  142.506   4.0442  239.244   13.565  224.053   18.176  258.340   20.379  137.841   5.6024  147.999   5.8504 -10.15813 8.100210 
1 1 1   13    2   11 o  105.727   4.4509  131.721   11.076  122.071   14.627  144.688   16.957  101.536   6.1497  110.534   6.5469 -8.997841 8.982238 
1 1 1   13    2   12 o  221.611   4.1748  578.630   21.776  561.267   29.173  600.476   32.723  218.153   5.6817  225.602   6.1626 -7.448822 8.382044 
1 1 1   13    2   13 f  149.531   4.0309  263.424   14.187  263.327   18.784  263.553   21.646  149.442   5.3402  149.459   6.1532 -0.1733398E-01 8.147365 
1 1 1   13    2   14 o  203.990   4.0978  490.265   19.675  494.366   26.727  485.414   29.068  204.744   5.5462  202.839   6.0886 1.905716 8.236013 
1 1 1   13    2   15 f  256.959   4.4274  778.088   26.777  734.939   34.641  842.143   42.207  249.603   5.8965  267.094   6.7139 -17.49078 8.935601 
1 1 1   13    2   16 o  458.240   6.3329  2478.04   68.303  2427.49   92.752  2537.95  100.959  452.985   8.6995  463.014   9.2641 -10.02982 12.70849 
1 1 1   13    2   17 o  405.498   5.7708  1939.55   55.077  1885.89   73.877  2006.69   82.639  399.454   7.8577  411.893   8.5243 -12.43887 11.59339 
1 1 1   13    2   18 o  261.981   6.0682  809.794   37.418  809.794   37.418   0.0000   0.0000  261.981   6.0682  ?   ?  0.000000 6.068219 
1 1 1   13    2   19 o  222.167   5.6139  582.149   29.356  582.149   29.356   0.0000   0.0000  222.167   5.6139  ?   ?  0.000000 5.613925 
1 1 1   13    2   20 o  427.024   6.0024  2151.39   60.329  2160.06   84.104  2142.19   86.586  427.377   8.3610  425.535   8.6450 1.842438 12.02675 
1 1 1   13    2   21 o   66.137   5.7973   51.993   8.9334   65.102   10.681   21.464   16.299   74.020   6.1873   43.117   14.019 30.90261 15.32390 
1 1 1   13    2   22 o  133.306   4.0687  209.381   12.766  196.185   15.211  240.815   23.477  128.997   5.0101  142.795   6.9852 -13.79874 8.596181 
1 1 1   13    2   23 o  226.780   6.6351  607.245   35.416   0.0000   0.0000  607.245   35.416  ?   ?   226.780   6.6351 0.000000 6.635098 
1 1 1   13    2   24 o   44.563   14.618   22.849   17.706   0.0000   0.0000   22.849   17.706  ?   ?    44.563   14.618 0.000000 14.61772 
1 1 1   13    2   25 o  250.430   6.8554  740.952   40.408   0.0000   0.0000  740.952   40.408  ?   ?   250.430   6.8554 0.000000 6.855368 
1 1 1   13    2   26 o  237.528   6.8311  666.748   38.190   0.0000   0.0000  666.748   38.190  ?   ?   237.528   6.8311 0.000000 6.831094 
1 1 1   13    2   27 o  166.353   4.3721  326.266   17.119   0.0000   0.0000  326.266   17.119  ?   ?   166.353   4.3721 0.000000 4.372105 
1 1 1   13    2   28 o  302.300   3.9869  1077.18   28.367   0.0000   0.0000  1077.18   28.367  ?   ?   302.300   3.9869 0.000000 3.986852 
1 1 1   13    2   29 o  196.055   3.5038  452.926   16.169   0.0000   0.0000  452.926   16.169  ?   ?   196.055   3.5038 0.000000 3.503846 
1 1 1   13    2   30 o  159.980   4.5770  301.856   17.234   0.0000   0.0000  301.856   17.234  ?   ?   159.980   4.5770 0.000000 4.576960 
1 1 1   13    2   31 o   83.795   4.3850   83.023   8.6184   0.0000   0.0000   83.023   8.6184  ?   ?    83.795   4.3850 0.000000 4.385034 
1 1 1   13    2   32 o  255.602   3.6745  769.922   22.106   0.0000   0.0000  769.922   22.106  ?   ?   255.602   3.6745 0.000000 3.674472 
1 1 1   13    2   33 o  166.788   3.3776  327.768   13.259   0.0000   0.0000  327.768   13.259  ?   ?   166.788   3.3776 0.000000 3.377630 
1 1 1   13    2   34 o  118.071   3.4837  164.281   9.6812   0.0000   0.0000  164.281   9.6812  ?   ?   118.071   3.4837 0.000000 3.483702 
1 1 1   13    2   35 o  162.320   4.6830  310.907   17.891   0.0000   0.0000  310.907   17.891  ?   ?   162.320   4.6830 0.000000 4.682980 
1 1 1   13    2   36 o   68.527   7.7793   56.434   12.325   0.0000   0.0000   56.434   12.325  ?   ?    68.527   7.7793 0.000000 7.779303 
1 1 1   13    2   37 o  149.657   4.6263  264.526   16.296   0.0000   0.0000  264.526   16.296  ?   ?   149.657   4.6263 0.000000 4.626344 
1 1 1   13    2   38 o   73.396   8.4844   65.136   14.387   0.0000   0.0000   65.136   14.387  ?   ?    73.396   8.4844 0.000000 8.484434 
1 1 1   13    2   39 o   32.748   10.253   12.876   8.7839   17.315   12.289   8.2391   12.560   37.967   12.157   31.296   12.063 6.671181 17.12606 
1 1 1   13    2   40 o  126.214   3.8271  188.300   11.369  173.782   17.644  198.607   14.867  120.655   6.2343  129.443   4.8796 -8.787712 7.916873 
1 1 1   13    2   41 o   55.808   6.5854   37.730   8.4835   35.163   12.890   39.691   11.268   52.677   10.760   56.679   8.7266 -4.002632 13.85385 
1 1 1   13    2   42 o   91.119   4.5059   98.611   9.6636  107.430   15.293   92.748   12.468   94.279   6.9405   87.844   6.0677 6.434471 9.218896 
1 1 1   13    2   43 o   53.300   6.4191   34.640   7.8908   24.033   10.895   46.344   11.444   43.036   10.779   61.175   8.1510 -18.13885 13.51375 
1 1 1   13    2   44 o   48.998   7.0931   29.704   7.9422   24.747   11.310   34.528   11.156   43.379   11.047   52.007   9.4620 -8.628040 14.54556 
1 1 1   13    2   45 o   58.708   6.1465   42.101   8.3672   46.594   11.923   37.741   11.745   60.804   8.5691   54.186   9.5585 6.617962 12.83721 
1 1 1   13    2   46 o   42.823   8.2247   23.441   7.9884   19.842   11.398   26.916   11.199   38.496   11.612   44.912   10.739 -6.416355 15.81695 
1 1 1   13    2   47 o   23.463   9.4624   4.0364   8.0515   0.1474   11.107   8.3426   11.688   24.014   10.465   29.330   11.541 -5.315722 15.57891 
1 1 1   13    2   48 o   32.453   10.008   13.917   8.4052   14.007   11.933   13.828   11.841   33.247   11.958   33.083   11.911 0.1637001 16.87766 
1 1 1   13    3    0 o   21.252   11.895   7.1615   8.9270   7.1615   8.9270   7.1615   8.9270   21.252   11.895   21.252   11.895 0.000000 0.000000 
1 1 1   13    3    1 o  175.564   2.9386  362.933   12.143  401.396   18.096  331.428   16.378  184.582   4.1653  167.726   4.1487 16.85632 5.878897 
1 1 1   13    3    2 o   95.778   3.5651  108.043   8.0368  114.260   11.521  102.150   11.217   98.330   4.9944   92.947   5.1473 5.383652 7.172037 
1 1 1   13    3    3 o  362.345   4.4087  1547.03   37.600  1509.79   63.811  1566.84   46.536  357.523   7.5831  364.541   5.4237 -7.018341 9.323067 
1 1 1   13    3    4 o  195.915   4.3181  452.242   19.912  503.730   30.588  414.378   26.230  206.628   6.2895  187.434   5.9458 19.19455 8.655035 
1 1 1   13    3    5 o  235.408   3.5540  652.699   19.692  634.044   23.625  695.165   35.644  231.974   4.3269  242.739   6.2388 -10.76535 7.592410 
1 1 1   13    3    6 o  203.825   3.4730  489.299   16.661  479.374   20.222  510.277   29.401  201.708   4.2594  207.986   6.0058 -6.278656 7.362948 
1 1 1   13    3    7 o  563.370   5.2971  3742.03   70.239  3702.58   97.892  3783.90  100.839  559.893   7.4284  565.969   7.5699 -6.075439 10.60588 
1 1 1   13    3    8 o  235.538   3.0879  653.301   17.119  684.347   25.171  626.583   23.350  240.988   4.4376  230.602   4.3021 10.38573 6.180690 
1 1 1   13    3    9 o  184.757   2.9363  401.951   12.769  411.525   18.201  392.672   17.918  186.891   4.1377  182.558   4.1700 4.332809 5.874530 
1 1 1   13    3   10 o   58.732   5.9567   41.108   8.1203   62.925   15.980   33.514   9.4283   72.268   9.6350   52.686   7.8422 19.58218 12.42305 
1 1 1   13    3   11 o   45.517   6.2450   24.902   6.5141   29.926   9.1039   19.631   9.3248   49.688   8.0606   39.928   9.9564 9.760078 12.81031 
1 1 1   13    3   12 o  220.039   3.0216  570.157   15.649  559.141   21.756  581.966   22.525  217.835   4.2433  222.233   4.3064 -4.397690 6.045723 
1 1 1   13    3   13 o   78.934   3.9965   73.594   7.4006   64.310   9.9828   84.921   11.027   73.608   5.8094   84.673   5.5640 -11.06540 8.044086 
1 1 1   13    3   14 o  238.748   3.0965  671.261   17.400  634.603   23.429  716.353   25.984  232.064   4.2894  246.544   4.4779 -14.48013 6.200838 
1 1 1   13    3   15 o   94.533   3.5315  105.262   7.8575  119.173   10.937   90.426   11.295  100.553   4.6214   87.388   5.5200 13.16512 7.199172 
1 1 1   13    3   16 o  182.854   3.3158  393.795   14.271  363.729   22.069  415.400   18.708  175.624   5.3390  187.756   4.2334 -12.13208 6.813679 
1 1 1   13    3   17 o  217.325   4.0721  556.494   20.829  540.530   27.823  576.846   31.416  214.077   5.5220  221.104   6.0369 -7.026901 8.181440 
1 1 1   13    3   18 o   96.615   5.6233  110.476   12.732  133.642   20.619   96.199   16.187  105.974   8.3336   89.889   7.7259 16.08480 11.36390 
1 1 1   13    3   19 o  193.117   3.3587  439.250   15.266  436.727   24.215  440.915   19.667  192.440   5.3461  193.430   4.3199 -0.9902649 6.873309 
1 1 1   13    3   20 o  194.397   3.3808  445.101   15.469  500.266   26.553  416.759   19.032  205.951   5.4777  188.057   4.2999 17.89377 6.963754 
1 1 1   13    3   21 o  259.535   3.6613  793.494   22.366  855.040   39.141  763.657   27.253  269.162   6.1784  254.539   4.5490 14.62305 7.672414 
1 1 1   13    3   22 o  221.125   3.4273  575.951   17.838  555.312   27.828  590.344   23.239  216.976   5.4491  223.804   4.4118 -6.827789 7.011192 
1 1 1   13    3   23 o  116.795   4.9447  160.848   13.593   0.0000   0.0000  160.848   13.593  ?   ?   116.795   4.9447 0.000000 4.944687 
1 1 1   13    3   24 o  182.686   4.3557  393.390   18.729   0.0000   0.0000  393.390   18.729  ?   ?   182.686   4.3557 0.000000 4.355694 
1 1 1   13    3   25 o  118.812   5.0067  166.502   14.001   0.0000   0.0000  166.502   14.001  ?   ?   118.812   5.0067 0.000000 5.006657 
1 1 1   13    3   26 o  216.746   3.5882  553.558   18.305   0.0000   0.0000  553.558   18.305  ?   ?   216.746   3.5882 0.000000 3.588154 
1 1 1   13    3   27 o  229.062   4.5480  618.790   24.520   0.0000   0.0000  618.790   24.520  ?   ?   229.062   4.5480 0.000000 4.548009 
1 1 1   13    3   28 o   65.527   7.8488   51.576   11.864   0.0000   0.0000   51.576   11.864  ?   ?    65.527   7.8488 0.000000 7.848794 
1 1 1   13    3   29 o  207.471   3.5978  507.274   17.569   0.0000   0.0000  507.274   17.569  ?   ?   207.471   3.5978 0.000000 3.597756 
1 1 1   13    3   30 o  181.866   3.6076  389.794   15.442   0.0000   0.0000  389.794   15.442  ?   ?   181.866   3.6076 0.000000 3.607602 
1 1 1   13    3   31 o  135.333   3.8850  215.885   12.375   0.0000   0.0000  215.885   12.375  ?   ?   135.333   3.8850 0.000000 3.884968 
1 1 1   13    3   32 o  170.322   3.6273  341.876   14.541   0.0000   0.0000  341.876   14.541  ?   ?   170.322   3.6273 0.000000 3.627320 
1 1 1   13    3   33 o  226.328   3.6556  603.726   19.474   0.0000   0.0000  603.726   19.474  ?   ?   226.328   3.6556 0.000000 3.655610 
1 1 1   13    3   34 o  150.700   3.6754  267.698   13.036   0.0000   0.0000  267.698   13.036  ?   ?   150.700   3.6754 0.000000 3.675372 
1 1 1   13    3   35 o  175.991   4.5615  365.520   18.895   0.0000   0.0000  365.520   18.895  ?   ?   175.991   4.5615 0.000000 4.561466 
1 1 1   13    3   36 o   29.824   9.2057   10.590   7.1095   0.0000   0.0000   10.590   7.1095  ?   ?    29.824   9.2057 0.000000 9.205714 
1 1 1   13    3   37 o   68.040   4.4779   54.922   7.1310   0.0000   0.0000   54.922   7.1310  ?   ?    68.040   4.4779 0.000000 4.477870 
1 1 1   13    3   38 o  143.190   6.3250  243.496   21.317   0.0000   0.0000  243.496   21.317  ?   ?   143.190   6.3250 0.000000 6.325047 
1 1 1   13    3   39 o   87.764   7.8110   92.863   15.966   0.0000   0.0000   92.863   15.966  ?   ?    87.764   7.8110 0.000000 7.811044 
1 1 1   13    3   40 o   51.633   9.7803   33.363   11.451   0.0000   0.0000   33.363   11.451  ?   ?    51.633   9.7803 0.000000 9.780347 
1 1 1   13    3   41 o   33.978   11.367   13.739   10.690   0.0000   0.0000   13.739   10.690  ?   ?    33.978   11.367 0.000000 11.36701 
1 1 1   13    3   42 o  137.084   4.8302  223.759   15.585   0.0000   0.0000  223.759   15.585  ?   ?   137.084   4.8302 0.000000 4.830226 
1 1 1   13    3   43 o   66.595   5.6043   53.530   8.7026   58.096   12.872   49.686   11.811   68.484   8.1452   63.281   8.1172 5.203457 11.49928 
1 1 1   13    3   44 o   55.177   6.7092   37.448   8.5338   33.334   12.692   40.842   11.529   50.284   11.028   56.773   8.9220 -6.489845 14.18487 
1 1 1   13    3   45 o   21.531   9.1684   0.9532   8.1555   4.7956   12.208  -2.1433   10.960   27.751   11.476   22.900   10.170 4.851580 15.33335 
1 1 1   13    3   46 o   23.808   10.466  -0.7822   11.328   0.0000   0.0000  -0.7822   11.328  ?   ?    23.808   10.466 0.000000 10.46619 
1 1 1   13    3   47 o   21.994   9.4020   1.1548   8.6365   8.7671   12.778  -5.2480   11.719   30.110   11.997   22.057   10.085 8.052982 15.67295 
1 1 1   13    3   48 o   35.852   10.247   17.449   9.0794   17.007   13.956   17.773   11.955   35.726   12.921   36.026   12.021 -0.3000298 17.64809 
1 1 1   13    4    0 o  204.130   4.2469  491.205   20.385  491.205   20.385  491.205   20.385  204.130   4.2469  204.130   4.2469 0.000000 0.000000 
1 1 1   13    4    1 o  141.702   3.0127  236.451   10.048  221.591   13.824  253.097   14.631  137.133   4.2829  146.560   4.2414 -9.426849 6.027597 
1 1 1   13    4    2 o   91.328   3.6306   98.247   7.8041  107.115   11.048   89.414   11.026   95.195   4.9477   86.909   5.4170 8.285545 7.336517 
1 1 1   13    4    3 o  162.514   2.9692  311.002   11.357  303.306   15.772  319.291   16.368  160.442   4.1765  164.613   4.2246 -4.171158 5.940574 
1 1 1   13    4    4 o  284.850   3.8472  955.871   25.793  989.134   32.518  899.440   42.355  289.683   4.7693  276.047   6.5189 13.63678 8.077257 
1 1 1   13    4    5 o  271.376   3.7863  867.556   24.184  841.670   41.299  881.065   29.834  267.025   6.5711  273.411   4.6361 -6.386200 8.041960 
1 1 1   13    4    6 o  294.504   3.9738  1021.85   27.545  1006.52   48.360  1029.21   33.512  291.938   7.0379  295.485   4.8186 -3.547729 8.529461 
1 1 1   13    4    7 f  170.729   3.3627  343.307   13.513  357.331   16.884  318.319   22.538  174.146   4.1192  164.265   5.8293 9.881088 7.137854 
1 1 1   13    4    8 o  116.282   3.6452  159.278   9.9765  156.500   12.032  165.392   17.847  115.236   4.4361  118.198   6.4394 -2.961395 7.819487 
1 1 1   13    4    9 f  135.627   3.0200  216.619   9.6405  192.705   12.933  246.524   14.462  127.878   4.2969  144.639   4.2482 -16.76124 6.042392 
1 1 1   13    4   10 f  117.900   3.1694  163.706   8.7950  175.851   12.483  151.734   12.394  122.155   4.3417  113.459   4.6410 8.696350 6.355245 
1 1 1   13    4   11 o  336.007   3.6358  1329.97   28.754  1417.32   43.528  1262.33   38.300  346.670   5.3346  327.212   4.9731 19.45804 7.293139 
1 1 1   13    4   12 o  273.601   3.2594  881.656   20.990  899.715   30.228  864.841   29.168  276.276   4.6486  270.875   4.5750 5.400421 6.522295 
1 1 1   13    4   13 o   74.693   4.0583   65.932   7.1079   67.000   9.6034   64.638   10.570   75.171   5.4652   73.753   6.1451 1.418274 8.223818 
1 1 1   13    4   14 o  317.510   3.5179  1187.52   26.290  1122.70   35.030  1271.12   39.781  308.595   4.8228  328.320   5.1480 -19.72485 7.054139 
1 1 1   13    4   15 o  111.261   3.6218  145.826   9.4845  167.785   14.738  130.305   12.391  119.278   5.2497  105.125   5.0080 14.15314 7.255298 
1 1 1   13    4   16 o   61.544   5.8825   45.098   8.4172   48.338   10.464   39.156   14.169   63.574   7.1149   56.464   11.057 7.109776 13.14832 
1 1 1   13    4   17 o  266.807   6.3612  840.345   39.947   0.0000   0.0000  840.345   39.947  ?   ?   266.807   6.3612 0.000000 6.361233 
1 1 1   13    4   18 o  169.377   2.9487  337.843   11.755  335.545   16.201  340.398   17.083  168.749   4.0789  169.954   4.2706 -1.205521 5.905570 
1 1 1   13    4   19 o  241.092   3.1090  684.553   17.642  674.456   24.427  695.563   25.507  239.222   4.3383  242.926   4.4610 -3.704330 6.222697 
1 1 1   13    4   20 o  492.271   5.5247  2858.74   64.012  2768.33  107.410  2908.53   79.715  483.305   9.4423  496.224   6.8252 -12.91974 11.65075 
1 1 1   13    4   21 o  305.391   4.0658  1099.04   29.225  1088.69   51.939  1103.83   35.352  303.501   7.2709  305.962   4.9091 -2.461151 8.772942 
1 1 1   13    4   22 o  152.091   3.7684  272.551   13.490  249.745   25.249  281.661   15.958  145.152   7.4152  154.579   4.3862 -9.427734 8.615358 
1 1 1   13    4   23 o   43.427   7.8309   22.992   7.7098   1.6508   20.008   26.713   8.3551   34.284   14.469   46.892   7.8474 -12.60755 16.45975 
1 1 1   13    4   24 o  223.173   3.1703  586.696   16.653  618.140   37.583  579.015   18.576  228.657   6.9832  221.680   3.5602 6.977402 7.838381 
1 1 1   13    4   25 o  108.151   4.3561  137.915   11.089  165.932   23.928  130.254   12.513  117.981   8.6779  105.069   5.0600 12.91232 10.04538 
1 1 1   13    4   26 o  132.108   3.4146  205.646   10.617  197.052   25.919  207.378   11.639  128.606   8.6123  132.648   3.7278 -4.041565 9.384480 
1 1 1   13    4   27 o  184.776   3.1874  402.256   13.862  366.243   30.849  411.367   15.517  175.866   7.4527  186.833   3.5286 -10.96707 8.245788 
1 1 1   13    4   28 o  131.155   4.2157  202.845   13.014  208.151   27.091  201.253   14.838  132.133   8.7606  130.598   4.8271 1.534988 10.00241 
1 1 1   13    4   29 o  311.508   3.5782  1143.65   26.235  1248.33   60.575  1119.48   29.107  324.522   7.9306  308.141   4.0133 16.38174 8.888225 
1 1 1   13    4   30 o  158.738   4.6097  297.249   17.223   0.0000   0.0000  297.249   17.223  ?   ?   158.738   4.6097 0.000000 4.609724 
1 1 1   13    4   31 o  173.033   4.5599  353.171   18.571   0.0000   0.0000  353.171   18.571  ?   ?   173.033   4.5599 0.000000 4.559905 
1 1 1   13    4   32 o  190.359   4.5176  427.448   20.241   0.0000   0.0000  427.448   20.241  ?   ?   190.359   4.5176 0.000000 4.517628 
1 1 1   13    4   33 o  217.066   3.5469  555.355   18.121   0.0000   0.0000  555.355   18.121  ?   ?   217.066   3.5469 0.000000 3.546901 
1 1 1   13    4   34 o   51.881   6.7998   32.410   8.1035   0.0000   0.0000   32.410   8.1035  ?   ?    51.881   6.7998 0.000000 6.799802 
1 1 1   13    4   35 o  199.401   3.4653  468.796   16.263   0.0000   0.0000  468.796   16.263  ?   ?   199.401   3.4653 0.000000 3.465289 
1 1 1   13    4   36 o   30.219   9.4543   10.841   7.4702   0.0000   0.0000   10.841   7.4702  ?   ?    30.219   9.4543 0.000000 9.454306 
1 1 1   13    4   37 o  157.609   4.0178  293.378   14.904   0.0000   0.0000  293.378   14.904  ?   ?   157.609   4.0178 0.000000 4.017800 
1 1 1   13    4   38 o  206.153   4.0583  502.361   19.692   0.0000   0.0000  502.361   19.692  ?   ?   206.153   4.0583 0.000000 4.058328 
1 1 1   13    4   39 o  133.424   3.4837  210.333   10.940   0.0000   0.0000  210.333   10.940  ?   ?   133.424   3.4837 0.000000 3.483652 
1 1 1   13    4   40 o  101.264   3.6887  121.333   8.7916   0.0000   0.0000  121.333   8.7916  ?   ?   101.264   3.6887 0.000000 3.688661 
1 1 1   13    4   41 o   48.324   3.7160   27.826   4.1941   0.0000   0.0000   27.826   4.1941  ?   ?    48.324   3.7160 0.000000 3.715992 
1 1 1   13    4   42 o   55.643   4.4719   37.092   5.8072   30.870   12.563   38.782   6.5488   48.592   11.213   56.794   4.9485 -8.202404 12.25620 
1 1 1   13    4   43 o   32.854   7.6148   13.703   5.7733   0.0000   0.0000   13.703   5.7733  ?   ?    32.854   7.6148 0.000000 7.614827 
1 1 1   13    4   44 o   29.143   11.222   8.4461   10.861   0.0000   0.0000   8.4461   10.861  ?   ?    29.143   11.222 0.000000 11.22158 
1 1 1   13    4   45 o   26.570   10.956   4.5970   11.083   0.0000   0.0000   4.5970   11.083  ?   ?    26.570   10.956 0.000000 10.95571 
1 1 1   13    4   46 o   33.983   11.663   15.037   11.258   0.0000   0.0000   15.037   11.258  ?   ?    33.983   11.663 0.000000 11.66294 
1 1 1   13    4   47 o   23.670   10.148   1.6849   10.115   2.9388   12.623  -0.5641   16.906   26.485   11.345   28.091   12.543 -1.606321 16.91280 
1 1 1   13    5    0 o  189.562   4.3025  423.719   19.174  423.719   19.174  423.719   19.174  189.562   4.3025  189.562   4.3025 0.000000 0.000000 
1 1 1   13    5    1 o  127.231   3.2681  190.661   9.7866  182.906   13.616  198.949   14.076  124.564   4.6440  129.915   4.6035 -5.350075 6.539071 
1 1 1   13    5    2 o  174.610   3.0257  359.058   12.435  335.656   16.891  386.744   18.373  168.766   4.2524  181.151   4.3091 -12.38512 6.054048 
1 1 1   13    5    3 o   71.901   4.5119   61.175   7.5968   52.334   10.399   71.291   11.124   66.227   6.7666   77.477   6.1509 -11.24992 9.144417 
1 1 1   13    5    4 o  235.433   3.5874  652.960   19.879  674.895   24.886  614.289   33.043  239.293   4.4185  228.133   6.1538 11.15973 7.575768 
1 1 1   13    5    5 o  213.081   3.0367  534.712   15.230  551.520   21.892  518.947   21.201  216.326   4.2996  209.841   4.2927 6.484955 6.075634 
1 1 1   13    5    6 o   93.232   4.0985  102.428   8.9937   89.929   13.987  111.237   11.743   86.984   6.8882   96.984   5.1630 -9.999664 8.608388 
1 1 1   13    5    7 f   65.986   5.7844   51.767   8.8930   39.106   16.695   56.783   10.508   56.179   12.899   69.039   6.5447 -12.86041 14.46394 
1 1 1   13    5    8 o  136.702   3.6610  220.154   11.779  242.822   21.526  210.465   14.073  143.411   6.3771  133.624   4.4747 9.786652 7.790410 
1 1 1   13    5    9 o   27.968   9.2320   8.8272   7.0581   7.0404   8.1761   14.054   13.983   27.069   9.8743   36.712   12.972 -9.643326 16.30269 
1 1 1   13    5   10 o  113.564   3.6903  151.941   9.8638  150.760   11.671  154.892   18.452  113.096   4.3846  114.300   6.8911 -1.204109 8.167724 
1 1 1   13    5   11 o   64.016   4.5984   48.557   6.8823   50.391   9.3656   46.405   10.147   65.043   6.1925   62.277   7.0467 2.766632 9.381003 
1 1 1   13    5   12 o  177.658   2.9458  371.702   12.318  347.832   16.680  400.337   18.269  171.801   4.1250  184.307   4.2114 -12.50566 5.895030 
1 1 1   13    5   13 o  103.769   3.7191  126.866   9.0834  129.294   13.769  124.995   12.086  104.532   5.6172  102.954   4.9877 1.577492 7.511969 
1 1 1   13    5   14 o  108.341   3.6609  138.286   9.3352  131.133   14.029  143.970   12.506  105.267   5.6834  110.501   4.8084 -5.233398 7.444551 
1 1 1   13    5   15 o  490.326   5.4692  2836.33   63.118  2751.88   74.290  3055.47  119.677  482.717   6.5387  507.448   10.020 -24.73026 11.96487 
1 1 1   13    5   16 o  210.598   3.4579  522.460   17.140  515.473   20.890  536.855   29.984  209.133   4.2438  213.273   5.9732 -4.138962 7.327286 
1 1 1   13    5   17 o  178.076   3.5827  373.583   15.016  363.091   27.506  378.038   17.922  175.329   6.6654  179.096   4.2517 -3.766800 7.905994 
1 1 1   13    5   18 o  247.877   3.7441  723.934   21.844  680.172   37.483  746.440   26.880  239.966   6.6365  251.631   4.5386 -11.66502 8.040011 
1 1 1   13    5   19 o  149.832   3.7438  264.514   13.203  247.776   24.206  271.602   15.752  144.788   7.1031  151.791   4.4090 -7.002701 8.360184 
1 1 1   13    5   20 o  230.249   3.1656  624.448   17.155  629.671   36.585  622.976   19.423  230.850   6.7332  229.948   3.5888 0.9017029 7.629899 
1 1 1   13    5   21 o   74.513   4.6639   65.725   8.1383   66.091   19.292   65.646   8.9761   73.647   11.506   74.419   5.1563 -0.7728882 12.60865 
1 1 1   13    5   22 o   59.105   5.7425   41.628   7.8877   21.012   18.894   45.980   8.6803   43.757   15.104   62.110   6.0131 -18.35355 16.25691 
1 1 1   13    5   23 o  145.802   3.2287  250.441   11.080  274.431   25.648  244.937   12.285  152.307   7.1546  144.171   3.6205 8.136612 8.018515 
1 1 1   13    5   24 o  181.526   3.1235  388.202   13.345  398.322   29.655  385.632   14.944  183.502   6.8662  180.899   3.5098 2.603088 7.711250 
1 1 1   13    5   25 o   74.537   4.7235   65.812   8.2438   62.527   21.250   66.394   8.9443   71.106   13.183   74.826   5.1092 -3.719521 14.13804 
1 1 1   13    5   26 o  180.466   3.1646  383.734   13.442  487.922   33.990  364.419   14.635  203.004   7.1138  175.840   3.5361 27.16394 7.944201 
1 1 1   13    5   27 o  325.457   4.2263  1249.26   32.374  1266.36   59.725  1242.14   38.525  326.832   7.7639  324.379   5.0459 2.453705 9.259604 
1 1 1   13    5   28 o  340.115   4.3949  1364.58   35.182  1411.78   65.336  1345.30   41.752  344.987   8.0464  337.532   5.2555 7.454651 9.610631 
1 1 1   13    5   29 o   34.456   9.4074   14.574   7.8435   21.135   22.251   13.643   8.3816   45.204   16.320   33.590   9.9176 11.61465 19.09716 
1 1 1   13    5   30 o  266.070   3.3562  834.252   21.018  872.778   47.420  824.833   23.447  271.431   7.4226  264.518   3.7661 6.913635 8.323392 
1 1 1   13    5   31 o  177.421   3.1877  370.911   13.312  381.061   32.612  368.882   14.582  179.287   7.7283  176.912   3.5019 2.374863 8.484643 
1 1 1   13    5   32 o  231.767   3.2538  633.020   17.750  587.813   38.170  645.493   20.049  222.725   7.2813  233.999   3.6403 -11.27333 8.140577 
1 1 1   13    5   33 o   21.423   8.8974   1.3184   7.3848   28.927   21.967  -2.1994   7.8412   49.498   16.284   19.720   8.6873 29.77808 18.45657 
1 1 1   13    5   34 o  230.361   3.5990  625.815   19.513   0.0000   0.0000  625.815   19.513  ?   ?   230.361   3.5990 0.000000 3.598962 
1 1 1   13    5   35 o  185.148   4.5642  405.026   19.890   0.0000   0.0000  405.026   19.890  ?   ?   185.148   4.5642 0.000000 4.564203 
1 1 1   13    5   36 o  131.826   5.3589  205.846   16.627  241.012   28.992  188.611   20.297  141.627   8.7401  125.740   6.8844 15.88736 11.12582 
1 1 1   13    5   37 o   60.564   9.4212   45.175   12.993   59.728   24.615   39.553   15.298   67.757   15.736   55.902   11.987 11.85520 19.78162 
1 1 1   13    5   38 o  118.338   3.3336  165.410   9.2851  211.454   28.935  160.124   9.8035  131.829   9.3867  116.399   3.5784 15.42969 10.04568 
1 1 1   13    5   39 o   20.762   8.2899   2.7673   6.1128   0.0000   0.0000   2.7673   6.1128  ?   ?    20.762   8.2899 0.000000 8.289901 
1 1 1   13    5   40 f   45.156   6.0555   24.838   6.2738   0.0000   0.0000   24.838   6.2738  ?   ?    45.156   6.0555 0.000000 6.055473 
1 1 1   13    5   41 o   28.056   7.9324   9.8750   5.4714   0.0000   0.0000   9.8750   5.4714  ?   ?    28.056   7.9324 0.000000 7.932352 
1 1 1   13    5   42 o   37.313   6.5423   17.322   5.5361   0.0000   0.0000   17.322   5.5361  ?   ?    37.313   6.5423 0.000000 6.542287 
1 1 1   13    5   43 o   48.593   3.9877   28.328   4.5206   0.0000   0.0000   28.328   4.5206  ?   ?    48.593   3.9877 0.000000 3.987691 
1 1 1   13    5   44 o   44.157   3.9882   23.461   4.1003   37.986   12.090   21.573   4.3586   53.799   9.9129   42.212   4.4542 11.58696 10.86763 
1 1 1   13    5   45 o   58.322   3.4472   40.653   4.7110   36.569   12.549   41.323   5.0827   52.120   10.591   58.736   3.6955 -6.615719 11.21721 
1 1 1   13    5   46 o   15.558   6.3520   1.3122   3.6800   0.0000   0.0000   1.3122   3.6800  ?   ?    15.558   6.3520 0.000000 6.352012 
1 1 1   13    5   47 o   50.058   3.9958   30.269   4.6686   0.0000   0.0000   30.269   4.6686  ?   ?    50.058   3.9958 0.000000 3.995771 
1 1 1   13    6    0 o   52.477   10.211   35.925   11.242   35.925   11.242   35.925   11.242   52.477   10.211   52.477   10.211 0.000000 0.000000 
1 1 1   13    6    1 o  165.556   3.1371  322.834   12.224  366.562   18.087  286.067   16.585  176.343   4.3578  155.772   4.5236 20.57043 6.281180 
1 1 1   13    6    2 o  204.852   3.0902  494.260   14.899  488.855   20.796  499.960   21.357  203.646   4.3386  205.941   4.4062 -2.294785 6.183640 
1 1 1   13    6    3 o   86.227   4.0876   87.626   8.2957   78.779   11.083   98.898   12.510   81.492   5.8162   91.350   5.8493 -9.858185 8.248816 
1 1 1   13    6    4 o  235.046   3.6150  650.905   19.999  661.725   24.691  630.265   34.101  236.924   4.4278  231.025   6.2713 5.899078 7.676876 
1 1 1   13    6    5 o  208.404   3.0690  511.549   15.054  502.637   20.768  521.415   21.852  206.501   4.2730  210.312   4.4145 -3.810760 6.143830 
1 1 1   13    6    6 o  162.649   3.4489  311.653   13.203  331.844   21.818  299.987   16.585  167.698   5.5277  159.522   4.4171 8.175598 7.075793 
1 1 1   13    6    7 o  265.828   3.2486  832.377   20.326  841.612   28.914  823.355   28.579  267.174   4.5980  264.260   4.5948 2.913513 6.500314 
1 1 1   13    6    8 o  103.456   3.4570  126.091   8.4179  120.808   11.246  132.823   12.695  101.219   4.7206  106.116   5.0827 -4.897423 6.936649 
1 1 1   13    6    9 o  172.035   2.9729  348.572   12.038  325.538   16.165  377.252   18.037  166.193   4.1324  178.898   4.2837 -12.70424 5.952040 
1 1 1   13    6   10 o  130.110   3.7941  199.479   11.619  199.897   21.045  199.295   13.935  129.872   6.9097  130.013   4.5539 -0.1416168 8.275384 
1 1 1   13    6   11 o  131.287   3.8598  203.113   11.927  241.262   23.764  190.268   13.790  142.863   7.0672  127.032   4.6121 15.83132 8.439043 
1 1 1   13    6   12 o  107.497   4.4723  136.233   11.316  127.806   14.421  149.734   18.253  103.882   5.9227  112.345   6.9368 -8.463516 9.121246 
1 1 1   13    6   14 o  428.467   6.0957  2167.66   61.473  2079.15   83.318  2273.41   91.070  418.990   8.4487  437.996   8.8340 -19.00687 12.22375 
1 1 1   13    6   15 o   52.330   7.4970   33.040   8.9701   65.180   17.809   22.114   10.383   73.312   10.631   42.313   10.481 30.99837 14.92861 
1 1 1   13    6   16 f  136.136   3.2317  218.311   10.355  176.742   21.557  230.780   11.806  122.003   7.5441  139.954   3.5841 -17.95150 8.352201 
1 1 1   13    6   17 o  173.664   3.0776  355.237   12.580  376.326   28.014  349.911   14.079  178.454   6.6696  172.337   3.4709 6.117996 7.518735 
1 1 1   13    6   18 o  307.260   3.5102  1112.34   25.385  1111.86   52.375  1112.49   29.022  306.604   7.2577  307.225   4.0135 -0.6209717 8.293521 
1 1 1   13    6   19 o  266.062   3.3109  833.973   20.734  812.728   42.560  840.584   23.741  262.179   6.8969  267.071   3.7769 -4.892426 7.863329 
1 1 1   13    6   20 o  240.853   3.2283  683.417   18.301  717.578   40.414  674.606   20.526  246.316   6.9710  239.260   3.6449 7.056198 7.866348 
1 1 1   13    6   21 o  235.504   3.2001  653.424   17.738  638.672   36.952  657.841   20.220  232.385   6.7560  236.260   3.6362 -3.875336 7.672359 
1 1 1   13    6   22 o  231.173   3.1890  629.648   17.352  683.211   39.160  616.563   19.356  240.282   6.9243  228.721   3.5954 11.56079 7.802134 
1 1 1   13    6   23 o   44.514   8.3161   24.263   8.3926   0.0000   0.0000   24.263   8.3926  ?   ?    44.514   8.3161 0.000000 8.316112 
1 1 1   13    6   24 f  170.789   3.1325  343.700   12.592  380.367   29.316  335.404   13.944  179.230   6.9493  168.688   3.5120 10.54163 7.786373 
1 1 1   13    6   25 o   87.440   4.1849   90.185   8.6127   57.372   20.936   96.869   9.4492   67.868   13.581   90.610   4.4307 -22.74135 14.28506 
1 1 1   13    6   26 o   90.008   4.1302   95.558   8.7499  107.381   22.514   93.455   9.4965   94.320   10.309   88.875   4.5551 5.445183 11.27082 
1 1 1   13    6   27 o   52.905   6.3274   33.580   7.7227   22.739   19.767   35.533   8.3894   45.009   15.454   54.384   6.6956 -9.374561 16.84209 
1 1 1   13    6   28 o  100.669   4.9380  119.648   11.700  146.354   23.473  110.818   13.497  110.553   9.1017   96.631   5.9633 13.92198 10.88125 
1 1 1   13    6   29 o  193.095   3.1509  439.361   14.320  438.139   32.858  439.647   15.911  192.290   7.2601  193.129   3.5003 -0.8381958 8.059833 
1 1 1   13    6   30 o  197.189   3.1658  458.213   14.693  437.008   33.034  463.442   16.405  192.014   7.3094  198.280   3.5153 -6.266144 8.110774 
1 1 1   13    6   31 o  108.041   3.7304  137.642   9.4862  129.932   24.356  139.020   10.299  103.858   10.091  108.563   4.0308 -4.704498 10.86632 
1 1 1   13    6   32 o   38.108   8.4648   17.948   7.3949   5.3899   21.292   19.671   7.8858   36.623   15.151   39.900   8.6467 -3.276871 17.44431 
1 1 1   13    6   33 o  106.651   5.6576  134.986   14.151   0.0000   0.0000  134.986   14.151  ?   ?   106.651   5.6576 0.000000 5.657589 
1 1 1   13    6   34 o  122.930   3.6141  178.324   10.457   0.0000   0.0000  178.324   10.457  ?   ?   122.930   3.6141 0.000000 3.614064 
1 1 1   13    6   35 o   85.213   4.4316   86.092   8.8575   62.861   24.682   89.526   9.4896   69.854   15.424   86.867   4.6583 -17.01250 16.11253 
1 1 1   13    6   36 o  121.168   3.7223  173.481   10.616  197.419   27.462  169.275   11.511  127.641   9.2028  119.641   4.0876 7.999756 10.06973 
1 1 1   13    6   37 o   80.703   3.9227   77.065   7.4511  118.897   25.320   73.099   7.7963   97.816   11.200   78.452   4.2380 19.36454 11.97466 
1 1 1   13    6   38 o  144.144   3.1257  245.535   10.605  253.544   28.509  244.249   11.424  144.387   8.4254  143.716   3.3774 0.6714172 9.077129 
1 1 1   13    6   39 o   57.687   4.7930   39.892   6.4489   28.371   24.092   40.781   6.6931   47.292   16.993   58.301   4.9236 -11.00981 17.69205 
1 1 1   13    6   40 o   40.131   6.8908   20.014   6.2743   31.686   23.295   19.101   6.5151   48.297   16.766   39.050   7.3584 9.247681 18.30933 
1 1 1   13    6   41 o   76.386   4.3310   69.829   7.7546   51.035   28.221   71.364   8.0650   57.876   18.411   77.186   4.4584 -19.31005 18.94303 
1 1 1   13    6   42 o   34.600   6.6653   15.067   5.2312   0.7316   23.615   15.807   5.3645   33.478   14.895   35.457   6.6730 -1.979004 16.32129 
1 1 1   13    6   43 o   51.858   4.9071   32.651   5.9182   15.423   25.698   33.616   6.0816   39.118   16.447   52.604   4.9709 -13.48576 17.18171 
1 1 1   13    6   44 o   50.082   9.0815   32.888   10.311   40.849   26.106   31.417   11.223   49.912   17.715   48.312   10.191 1.600990 20.43695 
1 1 1   13    6   45 o   81.651   3.3846   79.549   6.5046   97.875   12.510   72.759   7.6150   89.095   6.0004   77.705   4.1790 11.39053 7.312263 
1 1 1   13    6   46 o   30.872   7.5084   12.505   5.4034   23.068   11.894   9.7581   6.0654   39.932   11.821   27.323   8.5144 12.60982 14.56804 
1 1 1   13    7    0 o   91.205   5.6719   99.112   12.068   99.112   12.068   99.112   12.068   91.205   5.6719   91.205   5.6719 0.000000 0.000000 
1 1 1   13    7    1 o  158.031   3.0974  294.177   11.521  307.055   16.589  282.178   16.012  161.378   4.3673  154.701   4.3976 6.677292 6.197779 
1 1 1   13    7    2 f  148.451   3.1373  259.598   10.962  258.986   15.377  260.231   15.632  148.206   4.4081  148.558   4.4706 -0.3517609 6.278352 
1 1 1   13    7    3 o  360.138   3.8096  1528.53   32.292  1592.77   47.741  1474.34   43.843  367.341   5.5218  353.468   5.2699 13.87283 7.632904 
1 1 1   13    7    4 o  103.366   4.1936  125.958   10.203  128.677   12.318  120.014   18.210  104.438   5.0110  100.392   7.7669 4.045532 9.243057 
1 1 1   13    7    5 o  150.959   3.1209  268.441   11.089  262.540   15.534  274.572   15.834  149.218   4.4231  152.600   4.4084 -3.381882 6.244817 
1 1 1   13    7    6 o  277.742   3.7949  909.109   24.808  893.941   41.313  917.663   31.024  275.059   6.3814  278.937   4.7254 -3.877777 7.940475 
1 1 1   13    7    7 o  255.205   3.2101  767.250   19.282  757.399   26.907  777.649   27.646  253.436   4.5107  256.794   4.5740 -3.358444 6.424019 
1 1 1   13    7    8 o  123.914   3.2236  180.885   9.4018  171.468   12.801  191.914   13.854  120.586   4.5102  127.567   4.6141 -6.981003 6.452222 
1 1 1   13    7    9 f  335.522   4.1946  1327.13   33.125  1295.47   55.501  1344.65   41.285  330.955   7.1250  337.573   5.1961 -6.617859 8.818435 
1 1 1   13    7   10 o  251.471   4.5300  745.710   26.812   0.0000   0.0000  745.710   26.812  ?   ?   251.471   4.5300 0.000000 4.529975 
1 1 1   13    7   11 o  143.898   4.6847  244.212   15.866  232.024   23.618  254.238   21.420  139.873   7.1984  146.702   6.2035 -6.829437 9.502633 
1 1 1   13    7   12 o  125.902   4.7852  186.969   14.180  175.732   21.082  196.251   19.162  121.647   7.3983  128.881   6.3170 -7.233765 9.728278 
1 1 1   13    7   13 o  162.712   3.0590  311.861   11.715  336.528   26.362  305.792   13.077  168.730   6.6381  161.100   3.4488 7.630463 7.480578 
1 1 1   13    7   14 o  167.059   3.0717  328.758   12.078  328.740   26.213  328.762   13.609  166.757   6.6787  167.039   3.4614 -0.2822266 7.522419 
1 1 1   13    7   15 o  234.827   3.1639  649.626   17.487  658.142   37.122  647.197   19.824  235.937   6.6848  234.352   3.5941 1.584869 7.589695 
1 1 1   13    7   16 o  150.370   3.7204  266.490   13.167  310.782   25.988  251.192   15.273  162.106   6.8111  145.945   4.4462 16.16168 8.133883 
1 1 1   13    7   17 f  149.749   4.4414  264.474   15.654   0.0000   0.0000  264.474   15.654  ?   ?   149.749   4.4414 0.000000 4.441447 
1 1 1   13    7   18 o  285.979   3.4005  963.734   22.889  954.801   47.165  966.485   26.178  284.032   7.0551  286.329   3.8845 -2.297089 8.053791 
1 1 1   13    7   19 o   80.904   4.4823   77.450   8.5019   82.212   19.922   76.389   9.4010   82.399   10.512   80.293   4.9993 2.105721 11.63987 
1 1 1   13    7   20 o  103.632   3.8225  126.621   9.3238  131.741   21.897  125.487   10.305  104.902   8.9543  103.145   4.2446 1.757790 9.909418 
1 1 1   13    7   21 o  108.981   3.7185  140.029   9.5381  142.530   22.252  139.466   10.557  109.158   8.7341  108.739   4.1249 0.4194107 9.659148 
1 1 1   13    7   22 o  101.729   3.8847  122.045   9.3015   95.244   21.246  128.401   10.346   88.724   10.369  104.325   4.2133 -15.60114 11.19267 
1 1 1   13    7   23 o  165.070   3.1625  321.126   12.287  326.230   27.513  319.855   13.732  165.904   7.0458  164.712   3.5422 1.191833 7.886103 
1 1 1   13    7   24 o   93.176   4.0432  102.415   8.8670   75.663   21.088  108.160   9.7729   78.577   11.764   95.736   4.3371 -17.15950 12.53842 
1 1 1   13    7   25 o  185.295   3.1303  404.641   13.652  397.362   30.413  406.477   15.278  183.082   7.0579  185.682   3.4958 -2.599915 7.876176 
1 1 1   13    7   26 o   70.333   4.9024   58.700   8.0647   86.507   21.287   54.040   8.7144   84.325   10.986   67.388   5.5434 16.93680 12.30548 
1 1 1   13    7   27 o  101.793   3.7927  122.194   9.0868  101.632   22.510  126.197   9.9319   91.599   10.639  103.429   4.0798 -11.83002 11.39466 
1 1 1   13    7   28 o  185.328   3.8678  405.082   16.871  459.046   33.488  386.726   19.531  196.755   7.2313  181.001   4.5846 15.75375 8.562141 
1 1 1   13    7   29 o  113.475   3.6293  151.838   9.6934  123.352   23.650  157.590   10.627  101.133   10.070  115.586   3.9062 -14.45351 10.80069 
1 1 1   13    7   30 o  119.099   4.0085  167.361   11.237  155.331   24.544  170.551   12.639  113.748   9.2478  120.191   4.4677 -6.443260 10.27044 
1 1 1   13    7   31 o  130.418   3.3757  200.570   10.362  219.188   27.151  197.395   11.211  135.338   8.5679  129.357   3.6820 5.981110 9.325548 
1 1 1   13    7   32 o  224.550   3.6015  594.946   19.034   0.0000   0.0000  594.946   19.034  ?   ?   224.550   3.6015 0.000000 3.601480 
1 1 1   13    7   33 o  217.177   4.2269  557.399   21.606   0.0000   0.0000  557.399   21.606  ?   ?   217.177   4.2269 0.000000 4.226878 
1 1 1   13    7   34 o   53.094   6.2298   33.975   7.6371 -14.4083   22.002   40.604   8.1434   29.676   13.661   58.141   6.0389 -28.46505 14.93596 
1 1 1   13    7   35 o  112.492   3.3988  149.492   8.9989  134.107   24.369  151.921   9.6833  104.591   10.022  113.372   3.6289 -8.780327 10.65868 
1 1 1   13    7   36 o   36.715   7.9915   16.865   6.7099   0.9877   21.366   18.602   7.0674   33.902   14.644   38.586   8.0426 -4.684265 16.70709 
1 1 1   13    7   37 o  213.803   3.6024  541.281   18.128  573.616   38.458  532.044   20.555  217.874   7.4995  211.769   4.1239 6.105270 8.558568 
1 1 1   13    7   38 o   60.432   5.1882   43.951   7.3080   40.554   22.755   44.342   7.7168   53.876   16.442   60.629   5.4665 -6.752247 17.32711 
1 1 1   13    7   39 o   70.341   4.0609   59.080   6.6945   62.606   24.263   58.789   6.9649   66.386   15.763   70.121   4.2400 -3.735413 16.32368 
1 1 1   13    7   40 o   43.203   5.5841   22.863   5.5454   24.901   24.345   22.752   5.6951   43.719   16.810   43.041   5.7667 0.6774139 17.77134 
1 1 1   13    7   41 o   82.441   5.8828   82.961   11.340  117.016   27.269   75.841   12.469   92.274   12.909   78.318   6.8329 13.95599 14.60627 
1 1 1   13    7   42 o   32.754   10.950   14.057   9.9193   52.580   26.042   7.5202   10.728   56.571   17.645   27.936   11.036 28.63501 20.81193 
1 1 1   13    7   43 o   30.006   11.006   10.993   10.178 -19.4969   25.354   16.851   11.113   28.171   13.480   35.069   11.585 -6.897888 17.77386 
1 1 1   13    7   44 o   52.982   9.0200   37.274   10.845   22.075   25.778   40.542   11.955   39.767   16.578   54.906   9.6003 -15.13913 19.15749 
1 1 1   13    7   45 f   39.115   11.199   22.086   10.836   15.350   25.532   23.565   11.967   36.497   15.886   40.020   11.859 -3.522823 19.82437 
1 1 1   13    8    0 o   84.910   5.9246   86.169   11.708   86.169   11.708   86.169   11.708   84.910   5.9246   84.910   5.9246 0.000000 0.000000 
1 1 1   13    8    1 o  247.970   3.1951  724.443   18.648  702.672   25.605  749.031   27.212  244.085   4.4570  251.992   4.5880 -7.906708 6.396433 
1 1 1   13    8    2 o  159.915   3.1051  301.271   11.687  289.310   16.151  314.419   16.934  156.626   4.3811  163.279   4.4063 -6.653290 6.213656 
1 1 1   13    8    3 o  276.353   3.3235  899.862   21.618  900.553   30.652  899.178   30.493  276.289   4.7136  276.081   4.6926 0.2080688 6.651177 
1 1 1   13    8    4 o  314.518   4.0844  1166.30   30.236  1189.19   37.714  1125.11   50.588  317.436   5.0477  308.373   6.9699 9.063202 8.605745 
1 1 1   13    8    5 o  138.378   3.1542  225.596   10.273  230.825   14.632  220.513   14.427  139.897   4.4437  136.734   4.4828 3.163193 6.312067 
1 1 1   13    8    6 o   63.590   7.2669   48.479   10.681   0.0000   0.0000   48.479   10.681  ?   ?    63.590   7.2669 0.000000 7.266932 
1 1 1   13    8    7 o  136.551   4.4484  219.918   14.297   0.0000   0.0000  219.918   14.297  ?   ?   136.551   4.4484 0.000000 4.448425 
1 1 1   13    8    8 o  207.054   6.0145  506.571   29.311   0.0000   0.0000  506.571   29.311  ?   ?   207.054   6.0145 0.000000 6.014535 
1 1 1   13    8    9 o   97.601   5.4928  112.840   12.567  127.631   19.683  102.662   16.328  103.439   8.1507   92.802   7.5404 10.63715 11.10368 
1 1 1   13    8   10 o  251.936   3.7075  748.131   21.985  725.073   38.689  759.128   26.718  247.596   6.6389  253.690   4.4745 -6.094131 8.005981 
1 1 1   13    8   11 o  102.356   3.6635  123.486   8.8258  107.562   19.767  127.451   9.8637   94.752   8.9702  103.969   4.0307 -9.217270 9.834183 
1 1 1   13    8   12 o   83.863   4.1218   82.933   8.1359   88.488   18.981   81.683   9.0050   85.738   9.5693   83.080   4.6235 2.658951 10.62771 
1 1 1   13    8   13 o  120.971   3.4231  172.460   9.7464  192.782   22.494  167.763   10.814  127.338   7.5388  119.290   3.8517 8.047775 8.465765 
1 1 1   13    8   14 o   16.561   7.6452  -5.5989   6.9614  -0.6616   17.363  -6.5445   7.5989   30.940   13.281   17.093   7.9246 13.84764 15.46594 
1 1 1   13    8   15 o  160.177   3.1662  302.323   11.937  330.411   26.985  295.490   13.310  167.061   6.8629  158.330   3.5716 8.731110 7.736649 
1 1 1   13    8   16 o   55.694   6.1337   37.122   7.9071   18.526   18.826   41.105   8.7128   42.024   15.030   58.596   6.4227 -16.57201 16.34479 
1 1 1   13    8   17 o  197.597   3.1415  460.116   14.611  381.709   28.498  488.073   17.017  179.535   6.7441  203.473   3.5533 -23.93810 7.622941 
1 1 1   13    8   18 o  121.669   3.4252  174.507   9.8087  170.106   22.100  175.587   10.946  119.432   7.9067  122.020   3.8113 -2.588303 8.777367 
1 1 1   13    8   19 o  127.481   3.3664  191.580   10.101  204.646   22.898  188.424   11.255  131.111   7.4509  126.397   3.7833 4.713554 8.356405 
1 1 1   13    8   20 o  124.112   3.4309  181.614   10.022  164.474   22.268  185.969   11.223  117.342   8.1123  125.565   3.7976 -8.222801 8.957227 
1 1 1   13    8   21 o  108.067   4.4067  137.867   11.209  158.713   21.906  130.474   13.046  115.239   8.1283  104.924   5.2997 10.31544 9.703449 
1 1 1   13    8   22 o   99.536   4.6579  117.011   10.912  104.979   20.994  121.465   12.773   93.247   9.7080  101.212   5.3814 -7.964645 11.09974 
1 1 1   13    8   23 o  103.057   4.6344  125.432   11.241  166.733   22.936  112.375   12.897  118.075   8.3059   97.299   5.6558 20.77612 10.04867 
1 1 1   13    8   24 o   77.108   4.5564   70.452   8.2326   76.540   20.962   69.342   8.9519   78.989   11.623   76.442   5.0031 2.546959 12.65367 
1 1 1   13    8   25 o  131.918   3.4183  205.187   10.613  161.615   23.880  215.912   11.848  116.140   8.8014  135.298   3.7205 -19.15878 9.555463 
1 1 1   13    8   26 o   43.208   7.7306   22.838   7.5732   43.521   20.782   19.670   8.1325   58.651   14.996   39.861   8.8939 18.78941 17.43516 
1 1 1   13    8   27 o   82.177   4.3187   79.938   8.3239  107.145   21.712   75.251   9.0125   94.147   9.9491   79.665   4.8293 14.48172 11.05924 
1 1 1   13    8   28 o  147.630   3.2552  256.965   11.311  251.427   26.329  258.218   12.526  145.209   7.7314  147.960   3.5968 -2.750595 8.527108 
1 1 1   13    8   29 o  208.876   3.1709  514.422   15.589  500.906   34.289  517.944   17.502  205.336   7.0949  209.540   3.5488 -4.204178 7.932931 
1 1 1   13    8   30 o   86.658   4.4640   88.980   9.0740   0.0000   0.0000   88.980   9.0740  ?   ?    86.658   4.4640 0.000000 4.463957 
1 1 1   13    8   31 o   89.570   5.0596   95.296   10.623   0.0000   0.0000   95.296   10.623  ?   ?    89.570   5.0596 0.000000 5.059615 
1 1 1   13    8   32 o   93.588   5.0939  104.132   11.178  101.431   22.741  104.992   12.836   90.760   10.861   93.827   5.8414 -3.067017 12.33252 
1 1 1   13    8   33 o   85.892   4.3828   87.597   8.8308   93.213   22.524   86.577   9.5993   86.534   11.331   85.314   4.8000 1.220474 12.30602 
1 1 1   13    8   34 o   71.519   7.8653   62.346   13.021   58.214   21.732   64.660   16.264   66.624   14.287   72.176   9.8294 -5.551903 17.34189 
1 1 1   13    8   35 o   84.785   5.6658   86.241   11.241   71.826   22.134   91.251   13.049   74.308   13.136   86.993   6.4186 -12.68505 14.62053 
1 1 1   13    8   36 o   75.220   6.2027   68.457   10.884   76.112   22.798   66.197   12.386   75.965   13.231   73.597   7.2442 2.368095 15.08464 
1 1 1   13    8   37 o  128.561   4.3401  196.973   13.133  213.380   27.109  191.941   15.012  130.999   8.8439  126.634   5.0366 4.365135 10.17750 
1 1 1   13    8   38 o   33.377   12.586   12.498   13.483   17.548   22.655   9.7273   16.778   39.851   15.943   33.455   13.600 6.395897 20.95548 
1 1 1   13    8   39 o   31.151   10.943   11.950   9.9379   9.1551   23.148   12.582   11.004   35.896   15.370   32.073   11.489 3.823170 19.18896 
1 1 1   13    8   40 o   49.127   9.2033   31.731   10.251   35.500   25.332   30.992   11.209   47.339   17.364   47.974   10.239 -0.6345482 20.15785 
1 1 1   13    8   41 o   65.821   7.0903   54.569   10.811   79.305   25.767   49.285   11.910   71.368   15.760   61.714   8.4191 9.654499 17.86823 
1 1 1   13    8   42 o   32.452   11.125   14.265   10.242   11.762   24.041   14.820   11.320   35.417   15.416   33.074   11.673 2.342854 19.33658 
1 1 1   13    8   43 o   41.282   10.777   24.352   10.583   39.565   25.152   21.080   11.666   46.545   17.261   37.908   11.808 8.637100 20.91346 
1 1 1   13    8   44 o   15.122   7.2901 -10.0356   7.7385  -4.4853   10.431 -16.8284   11.540   20.380   9.3906   17.561   8.5663 2.818968 12.71084 
1 1 1   13    9    0 o  186.732   4.3664  411.289   19.167  411.289   19.167  411.289   19.167  186.732   4.3664  186.732   4.3664 0.000000 0.000000 
1 1 1   13    9    1 o   65.813   6.0238   51.637   9.2276   40.807   17.949   55.527   10.758   57.096   13.558   68.153   6.7974 -11.05756 15.16662 
1 1 1   13    9    2 o   29.521   10.396   9.1537   8.9736  -1.6087   17.937   12.747   10.364   31.024   13.409   33.549   11.192 -2.524502 17.46636 
1 1 1   13    9    3 o   72.676   6.5758   63.012   11.126   0.0000   0.0000   63.012   11.126  ?   ?    72.676   6.5758 0.000000 6.575760 
1 1 1   13    9    4 o  109.971   7.2173  143.900   18.577   0.0000   0.0000  143.900   18.577  ?   ?   109.971   7.2173 0.000000 7.217311 
1 1 1   13    9    5 o  172.122   6.1454  350.392   24.896   0.0000   0.0000  350.392   24.896  ?   ?   172.122   6.1454 0.000000 6.145399 
1 1 1   13    9    6 o   99.601   5.2010  117.484   12.150   0.0000   0.0000  117.484   12.150  ?   ?    99.601   5.2010 0.000000 5.200974 
1 1 1   13    9    7 o  137.952   3.7675  224.389   12.233  193.352   22.738  237.032   14.512  127.460   7.6141  141.740   4.3500 -14.28038 8.769076 
1 1 1   13    9    8 o  267.303   3.3067  842.115   20.804  832.002   42.748  845.253   23.814  265.043   6.8526  267.739   3.7790 -2.696350 7.825523 
1 1 1   13    9    9 o   70.000   4.9349   58.144   8.0785   38.161   18.461   62.877   8.9844   55.149   14.152   72.765   5.2819 -17.61538 15.10517 
1 1 1   13    9   10 o   33.325   9.1681   13.635   7.4165   18.198   17.716   12.665   8.1665   41.243   14.598   32.476   9.8364 8.766994 17.60303 
1 1 1   13    9   11 o   78.918   4.4448   73.736   8.2225   58.876   18.880   77.214   9.1343   69.067   12.053   80.722   4.8299 -11.65504 12.98448 
1 1 1   13    9   12 o  176.939   3.1039  368.966   12.926  392.412   28.976  363.141   14.443  181.986   6.7649  175.503   3.4965 6.483185 7.615066 
1 1 1   13    9   13 o  118.464   3.4946  165.465   9.7440  182.370   22.630  161.618   10.796  123.666   7.8149  117.051   3.9187 6.615181 8.742402 
1 1 1   13    9   14 o   78.775   4.4966   73.501   8.3027   75.480   19.725   73.075   9.1530   78.624   10.957   78.488   4.9805 0.1354370 12.03561 
1 1 1   13    9   15 o  149.820   3.2295  264.611   11.388  294.110   26.043  257.637   12.663  157.441   7.0278  147.798   3.6402 9.643692 7.914600 
1 1 1   13    9   16 o  115.576   4.2724  157.694   11.622  218.234   23.742  138.615   13.328  135.323   7.4832  108.274   5.2299 27.04916 9.129640 
1 1 1   13    9   17 o  106.266   3.7028  133.218   9.2613  132.025   21.369  133.494   10.277  104.858   8.7378  106.346   4.1057 -1.487854 9.654329 
1 1 1   13    9   18 o  155.883   3.1795  286.494   11.665  243.575   24.282  299.372   13.301  143.005   7.2376  159.312   3.5472 -16.30692 8.060173 
1 1 1   13    9   19 o  106.680   3.7307  134.279   9.3674   97.255   20.543  143.998   10.525   89.577   9.9096  110.448   4.0489 -20.87106 10.70484 
1 1 1   13    9   20 o  128.799   3.3832  195.648   10.256  137.121   21.999  211.902   11.593  106.815   8.8295  134.017   3.6754 -27.20196 9.563871 
1 1 1   13    9   21 o   29.593   9.3758   10.325   7.3245   37.087   18.463   5.3262   7.9793   54.134   14.283   25.254   9.6440 28.87987 17.23426 
1 1 1   13    9   22 o   76.161   4.5727   68.772   8.1590   40.877   19.621   74.604   8.9714   56.759   14.603   79.302   4.8295 -22.54328 15.38079 
1 1 1   13    9   23 o  107.162   3.6848  135.484   9.2940   90.688   21.253  146.077   10.335   86.263   10.697  111.252   3.9467 -24.98962 11.40199 
1 1 1   13    9   24 o   31.761   9.2764   12.289   7.3682  -5.2408   19.389   15.248   7.9658   30.709   13.587   35.110   9.4367 -4.400970 16.54299 
1 1 1   13    9   25 o   94.305   3.9062  104.965   8.6703   98.302   21.461  106.264   9.4782   89.938   10.325   94.863   4.2451 -4.924416 11.16403 
1 1 1   13    9   26 o  201.082   3.1677  476.789   14.992  422.190   31.186  493.200   17.097  188.485   7.0298  204.461   3.5528 -15.97595 7.876590 
1 1 1   13    9   27 o  143.173   4.0458  242.073   13.634  234.175   26.217  245.001   15.962  139.897   7.9952  143.948   4.7112 -4.050629 9.280031 
1 1 1   13    9   28 o  101.284   5.6586  121.998   13.436   0.0000   0.0000  121.998   13.436  ?   ?   101.284   5.6586 0.000000 5.658631 
1 1 1   13    9   29 o   70.788   12.469   62.982   20.016   0.0000   0.0000   62.982   20.016  ?   ?    70.788   12.469 0.000000 12.46915 
1 1 1   13    9   30 o   83.138   11.582   86.075   22.048   86.075   22.048   0.0000   0.0000   83.138   11.582  ?   ?  0.000000 11.58204 
1 1 1   13    9   31 o   47.526   11.178   28.802   12.294   36.100   20.655   24.798   15.299   52.528   15.584   44.202   13.480 8.326519 20.60522 
1 1 1   13    9   32 o  130.478   4.2361  201.854   13.009  210.641   25.610  198.798   15.103  131.662   8.3068  129.307   4.9624 2.354645 9.676169 
1 1 1   13    9   33 o   29.529   10.641   9.4523   9.4540   29.255   20.428   4.0551   10.665   47.310   15.710   26.495   10.815 20.81492 19.07298 
1 1 1   13    9   34 o   40.623   10.082   21.337   9.5943   21.551   20.560   21.277   10.848   42.286   15.621   40.406   11.076 1.880447 19.14975 
1 1 1   13    9   35 o   29.491   10.617   9.8246   9.4089 -12.5880   20.153   16.071   10.640   27.591   12.831   35.404   11.309 -7.812313 17.10324 
1 1 1   13    9   36 f   73.476   6.1956   65.970   10.615   57.494   22.237   68.471   12.080   63.127   15.157   74.507   6.9693 -11.38037 16.68283 
1 1 1   13    9   37 o   66.808   6.5753   55.183   10.205   60.590   22.208   53.736   11.490   64.167   14.978   65.397   7.6071 -1.229858 16.79875 
1 1 1   13    9   38 o   44.762   8.7364   26.274   8.8738   23.178   10.352   34.854   17.233   41.098   10.624   48.237   14.215 -7.138271 17.74627 
1 1 1   13    9   39 o   18.335   8.2042  -1.9002   7.2746  -3.2771   9.8362  -0.2377   10.808   20.655   9.3645   23.101   10.187 -2.446030 13.83699 
1 1 1   13    9   40 o   43.923   7.6339   25.103   7.6055   24.829   10.387   25.420   11.166   42.008   10.527   42.157   11.101 -0.1491852 15.29842 
1 1 1   13    9   41 o   27.021   9.5495   9.3490   7.5784   2.4663   10.312   17.431   11.175   23.715   10.209   34.698   11.622 -10.98285 15.46892 
1 1 1   13    9   42 o   33.167   9.6212   15.534   7.9504   17.786   10.819   12.891   11.722   34.671   11.429   30.858   11.712 3.813263 16.36431 
1 1 1   13    9   43 o   28.918   9.9816   11.640   8.2516   24.845   11.556  -2.0983   11.787   40.173   11.584   22.313   10.168 17.86000 15.41343 
1 1 1   13   10    2 o   75.967   5.9343   68.723   10.526   23.574   20.356   85.203   12.298   45.571   15.681   84.591   6.2207 -39.01916 16.86937 
1 1 1   13   10    3 o  211.358   3.7472  526.959   18.641  509.005   33.087  535.307   22.563  207.171   6.7856  212.914   4.5023 -5.743607 8.143408 
1 1 1   13   10    4 o  247.494   3.8312  722.646   22.318  745.898   41.259  713.029   26.535  250.720   6.9917  245.709   4.5883 5.010605 8.362753 
1 1 1   13   10    5 o  150.038   3.3322  265.427   11.767  263.743   26.226  265.851   13.167  148.801   7.5124  150.122   3.7265 -1.321320 8.385886 
1 1 1   13   10    6 o  145.151   3.4034  248.446   11.627  200.510   26.611  259.757   12.926  129.376   8.7913  148.391   3.7010 -19.01518 9.538590 
1 1 1   13   10    7 o  146.621   3.3145  253.487   11.438  283.195   27.089  247.041   12.618  154.368   7.4557  144.710   3.7047 9.657974 8.325408 
1 1 1   13   10    8 o   80.759   4.6804   77.312   8.8583   60.958   21.252   80.751   9.7452   69.763   13.430   82.494   5.0433 -12.73104 14.34610 
1 1 1   13   10    9 o  114.406   3.6637  154.417   9.8655  153.222   22.971  154.687   10.924  112.993   8.7043  114.475   4.0545 -1.481544 9.602297 
1 1 1   13   10   10 o   69.021   5.1860   56.663   8.3632   67.177   20.168   54.479   9.1906   73.665   12.048   67.573   5.8359 6.091377 13.38741 
1 1 1   13   10   11 o  115.624   3.5579  157.720   9.6825  170.602   21.844  154.570   10.801  119.445   7.8132  114.425   4.0106 5.019455 8.782434 
1 1 1   13   10   12 o   95.075   4.0533  106.729   9.0703  117.997   20.651  104.035   10.096   98.953   8.9639   93.826   4.5718 5.126678 10.06251 
1 1 1   13   10   13 o   51.326   6.7180   31.807   7.9208   7.2098   18.564   37.282   8.7581   35.310   14.323   55.613   6.8349 -20.30266 15.87044 
1 1 1   13   10   14 o  172.418   3.1224  350.563   12.671  330.946   26.536  356.358   14.422  166.899   6.7551  173.788   3.5257 -6.889236 7.619841 
1 1 1   13   10   15 o  163.104   3.1426  313.731   12.064  351.006   27.452  304.809   13.431  171.860   6.7867  160.721   3.5505 11.13933 7.659276 
1 1 1   13   10   16 o   71.839   4.8209   61.310   8.1042   69.190   18.991   59.555   8.9611   74.942   11.102   70.709   5.4258 4.232689 12.35706 
1 1 1   13   10   17 o  135.888   3.3084  217.825   10.581  185.039   22.739  226.887   11.955  124.338   7.8097  138.648   3.6633 -14.31081 8.626197 
1 1 1   13   10   18 o   86.094   4.1915   87.563   8.4936   57.592   19.856   94.276   9.3967   67.711   12.931   89.197   4.4903 -21.48597 13.68803 
1 1 1   13   10   19 o   83.870   4.3340   83.336   8.5262   54.978   19.910   89.705   9.4352   66.030   13.271   86.985   4.6251 -20.95483 14.05409 
1 1 1   13   10   20 o   22.849   8.9707   3.7058   7.0469   10.998   17.985   2.3832   7.6594   36.855   14.370   22.501   9.1727 14.35475 17.04827 
1 1 1   13   10   21 o   44.759   7.3202   24.443   7.4450   46.892   18.940   20.341   8.0968   60.826   13.574   40.491   8.7512 20.33527 16.15031 
1 1 1   13   10   22 o   83.143   4.2783   81.886   8.3438   91.717   20.427   79.917   9.1412   86.759   10.198   82.071   4.7525 4.687271 11.25087 
1 1 1   13   10   23 o   66.058   5.0500   51.942   7.7923   51.830   19.551   51.963   8.4963   63.998   13.409   65.999   5.5201 -2.001274 14.50050 
1 1 1   13   10   24 o   65.976   4.9984   51.815   7.7042   67.024   20.178   49.219   8.3357   73.350   12.110   64.202   5.5715 9.148682 13.33038 
1 1 1   13   10   25 o  126.196   4.8938  188.542   14.536   0.0000   0.0000  188.542   14.536  ?   ?   126.196   4.8938 0.000000 4.893754 
1 1 1   13   10   26 o   91.916   8.2375  102.046   17.632   0.0000   0.0000  102.046   17.632  ?   ?    91.916   8.2375 0.000000 8.237485 
1 1 1   13   10   27 o   32.787   14.036   1.2507   19.298   1.2507   19.298   0.0000   0.0000   32.787   14.036  ?   ?  0.000000 14.03609 
1 1 1   13   10   28 o   45.099   12.005   26.040   12.968   14.523   19.307   35.506   17.504   38.978   14.974   52.222   13.969 -13.24373 20.47784 
1 1 1   13   10   29 o   76.130   5.8941   69.570   10.479   67.405   20.517   70.334   12.189   72.576   12.460   76.287   6.8617 -3.710854 14.22426 
1 1 1   13   10   30 o  199.004   3.8123  469.272   17.857  457.184   32.696  474.410   21.317  194.765   7.1324  199.808   4.5327 -5.043121 8.450829 
1 1 1   13   10   31 o   49.777   8.5128   31.070   9.6152   39.755   19.739   28.368   11.010   53.907   15.005   46.937   10.253 6.969933 18.17363 
1 1 1   13   10   32 o   69.322   6.3133   58.462   10.188   59.123   20.438   58.244   11.752   66.104   13.590   68.789   7.3735 -2.685005 15.46132 
1 1 1   13   10   33 o   20.210   9.0892  -3.2834   9.0526   6.7175   19.416  -6.0614   10.233   33.644   14.229   20.350   9.3485 13.29379 17.02485 
1 1 1   13   10   34 o   36.394   8.6421   17.243   7.2925   25.472   10.059   8.1283   10.587   43.836   9.9743   28.535   11.054 15.30097 14.88853 
1 1 1   13   10   35 o   34.679   9.6749   16.065   8.1962   8.6379   10.148   29.996   13.899   28.380   10.867   45.950   12.514 -17.56938 16.57358 
1 1 1   13   10   36 o   70.464   5.0693   60.543   8.3513   48.459   11.315   75.003   12.377   61.413   8.0194   77.386   6.8668 -15.97355 10.55768 
1 1 1   13   10   37 o   20.529   8.7515   1.4158   7.4455   5.2544   10.144  -3.0676   10.963   25.507   10.495   21.780   9.8793 3.726238 14.41336 
1 1 1   13   10   38 o   34.695   10.510   17.090   9.3234   15.845   11.031   20.204   17.445   33.431   11.541   36.819   14.209 -3.388500 18.30569 
1 1 1   13   10   39 o   23.248   9.3938   4.9348   7.9515   10.765   11.241  -0.9050   11.250   29.270   11.375   22.624   10.157 6.646088 15.25001 
1 1 1   13   10   40 o   14.655   7.1320 -11.6564   7.8671 -13.5597   11.077  -9.7192   11.175   17.772   8.6051   19.008   9.0548 -1.236189 12.49146 
1 1 1   13   10   41 o   19.983   8.9153  -0.4055   8.5225  -5.7606   12.179   4.7333   11.930   21.054   9.8513   25.330   10.942 -4.276169 14.72329 
1 1 1   13   10   42 o   37.869   10.063   21.542   9.1227   17.972   12.876   25.142   12.927   33.227   12.345   38.607   12.480 -5.379894 17.55381 
1 1 1   13   11    0 o   67.193   8.5479   55.855   12.922   55.855   12.922   55.855   12.922   67.193   8.5479   67.193   8.5479 0.000000 0.000000 
1 1 1   13   11    1 o   99.609   4.2771  117.260   10.028  112.133   13.955  122.733   14.418   97.000   6.1442  101.514   6.0621 -4.514221 8.631381 
1 1 1   13   11    2 o  206.406   3.2620  502.617   15.847  489.373   22.174  516.443   22.656  203.414   4.6314  208.970   4.6063 -5.555832 6.532104 
1 1 1   13   11    3 o   67.877   6.7069   55.306   10.575   56.474   12.668   52.622   19.205   68.312   8.0325   64.527   13.093 3.784317 15.36037 
1 1 1   13   11    4 o  146.904   5.0443  255.494   17.441  250.787   26.420  259.131   23.221  144.749   7.7832  147.613   6.6835 -2.864029 10.25903 
1 1 1   13   11    5 o   85.349   7.1184   87.339   14.169   59.854   21.747  107.613   18.678   68.636   13.938   94.457   8.4921 -25.82102 16.32098 
1 1 1   13   11    6 o  166.691   3.9864  328.242   15.640  365.746   30.704  315.102   18.175  175.127   7.4490  163.193   4.7318 11.93408 8.824788 
1 1 1   13   11    7 o  157.464   3.8661  292.856   14.329  293.061   27.091  292.776   16.883  156.782   7.3416  157.331   4.5593 -0.5494232 8.642101 
1 1 1   13   11    8 o  217.521   3.7353  558.735   19.124  571.743   35.129  553.257   22.798  219.171   6.8099  216.291   4.4782 2.879974 8.150422 
1 1 1   13   11    9 o  196.170   3.1848  454.021   14.705  453.685   31.062  454.117   16.694  195.240   6.7594  196.120   3.6165 -0.8799133 7.666080 
1 1 1   13   11   10 o  175.615   3.1924  363.870   13.196  332.227   27.230  373.581   15.085  167.018   6.9269  177.880   3.6031 -10.86282 7.807995 
1 1 1   13   11   11 o   21.496   8.9855   1.1692   7.6012   22.869   18.547  -3.2113   8.3331   44.067   14.972   19.747   8.8123 24.31997 17.37250 
1 1 1   13   11   12 o   60.449   5.6495   43.720   7.9448   17.671   18.324   49.750   8.8166   40.726   14.794   64.477   5.8741 -23.75146 15.91716 
1 1 1   13   11   13 o   16.534   7.6913  -6.4530   7.2519  -8.9643   16.713  -5.8706   8.0490   26.759   12.161   17.995   8.2757 8.764610 14.70975 
1 1 1   13   11   14 o  118.190   3.5319  164.913   9.8250  146.086   21.474  169.898   11.049  110.143   8.3453  119.919   3.9148 -9.776596 9.217887 
1 1 1   13   11   15 o   82.421   4.3777   80.557   8.4619   59.834   19.253   85.519   9.4206   69.068   12.294   84.875   4.7347 -15.80627 13.17425 
1 1 1   13   11   16 o  132.868   3.3789  208.357   10.567  170.698   22.461  219.061   11.975  119.208   8.0524  136.195   3.7355 -16.98737 8.876692 
1 1 1   13   11   17 o   84.821   4.7582   85.411   9.4611   0.0000   0.0000   85.411   9.4611  ?   ?    84.821   4.7582 0.000000 4.758243 
1 1 1   13   11   18 o   78.217   4.4926   72.596   8.2361   66.109   19.034   74.091   9.1356   72.970   11.460   78.953   4.9410 -5.983444 12.47987 
1 1 1   13   11   19 o   36.614   8.5987   16.701   7.2838 -11.4019   17.764   22.381   7.9860   26.936   12.353   42.545   8.2730 -15.60958 14.86735 
1 1 1   13   11   20 o   55.727   5.8439   37.265   7.5510   27.270   18.250   39.330   8.2943   46.869   14.794   57.186   6.2648 -10.31750 16.06610 
1 1 1   13   11   21 o   71.143   5.9642   60.550   9.8947   61.234   18.793   60.288   11.639   69.954   11.836   70.753   7.0841 -0.7993240 13.79409 
1 1 1   13   11   22 o  119.869   6.9155  171.972   19.428   0.0000   0.0000  171.972   19.428  ?   ?   119.869   6.9155 0.000000 6.915523 
1 1 1   13   11   23 o  105.001   7.4287  132.608   18.241   0.0000   0.0000  132.608   18.241  ?   ?   105.001   7.4287 0.000000 7.428696 
1 1 1   13   11   25 o   36.750   12.434   16.042   12.792   31.639   18.576   1.9766   17.640   49.289   14.814   31.576   13.466 17.71273 20.02012 
1 1 1   13   11   26 o   74.487   5.9547   66.713   10.352   90.578   20.128   58.129   12.072   85.268   10.233   69.042   7.5517 16.22598 12.71818 
1 1 1   13   11   27 o   44.473   9.2988   25.098   9.4203   12.600   18.531   29.453   10.939   36.945   14.534   48.041   9.9998 -11.09625 17.64150 
1 1 1   13   11   28 o   30.131   9.3705   11.258   7.3506   5.5226   10.606   16.560   10.197   27.277   10.910   36.028   11.009 -8.751358 15.49889 
1 1 1   13   11   29 o  110.393   3.6186  144.670   9.4022  160.135   13.588  130.465   13.023  115.692   4.9902  104.178   5.3291 11.51340 7.300728 
1 1 1   13   11   30 o   33.583   9.1151   14.607   7.3894   13.981   10.403   15.244   10.498   33.352   11.213   34.480   11.253 -1.128082 15.88617 
1 1 1   13   11   31 o   71.476   4.7827   61.622   7.9995   53.460   11.088   70.481   11.552   65.486   7.3192   75.685   6.5494 -10.19901 9.821678 
1 1 1   13   11   32 o   47.062   6.8454   27.829   7.3603   37.501   10.454   18.320   10.365   53.914   8.5211   36.669   11.076 17.24527 13.97463 
1 1 1   13   11   33 o   22.341   8.9267   4.1220   7.0932   10.109   10.005  -1.9292   10.058   29.164   10.873   21.579   9.6520 7.585373 14.53862 
1 1 1   13   11   34 o   26.415   9.4167   8.6014   7.3844   11.747   10.404   5.4086   10.482   30.300   11.126   25.830   10.653 4.469460 15.40365 
1 1 1   13   11   35 o   60.804   5.8022   46.184   8.2030   43.213   11.551   49.206   11.651   56.650   8.9615   61.005   8.3321 -4.355282 12.23652 
1 1 1   13   11   36 o   39.870   8.8817   21.936   8.1213   10.530   11.326   34.006   11.651   29.036   11.381   48.612   10.491 -19.57578 15.47853 
1 1 1   13   11   37 o   46.368   8.8512   29.758   9.3073   29.858   12.046   29.610   14.660   44.173   11.481   42.193   13.252 1.980476 17.53333 
1 1 1   13   11   38 o   24.744   10.258   6.0479   9.7895   10.055   11.491  -4.5603   18.695   28.079   11.311   25.642   12.064 2.436707 16.53736 
1 1 1   13   11   39 o   27.337   10.043   10.549   8.4792   2.2360   11.929   19.037   12.054   23.713   10.566   33.998   12.041 -10.28454 16.01938 
1 1 1   13   11   40 o   27.624   10.279   11.187   8.9343   16.969   12.992   5.9995   12.306   31.817   12.267   25.369   11.036 6.447634 16.50050 
1 1 1   13   12    0 o   29.743   14.277   15.483   11.534   15.483   11.534   15.483   11.534   29.743   14.277   29.743   14.277 0.000000 0.000000 
1 1 1   13   12    1 o   64.092   5.7912   49.218   8.6419   51.431   12.253   47.027   12.190   64.970   8.1949   61.979   8.5872 2.990879 11.86997 
1 1 1   13   12    2 o   31.923   9.8995   12.344   8.2108   13.305   11.443   11.325   11.788   34.199   11.757   32.836   11.875 1.362144 16.71081 
1 1 1   13   12    3 o   52.308   6.8669   33.193   8.2500   27.406   11.729   38.861   11.607   46.539   10.899   56.100   9.1022 -9.561684 14.19999 
1 1 1   13   12    4 o   19.678   8.7116  -2.3952   7.9808 -18.2940   11.330   13.263   11.244   17.924   8.6845   34.065   11.657 -16.14140 14.53606 
1 1 1   13   12    5 o   94.540   4.2106  105.750   9.3693  121.197   13.350   90.756   13.153  100.840   5.6473   87.035   6.4670 13.80564 8.585660 
1 1 1   13   12    6 o   78.933   4.8034   74.104   8.8815   66.566   12.736   81.241   12.392   74.247   7.3858   82.325   6.4469 -8.078064 9.803690 
1 1 1   13   12    7 o   57.139   6.1453   39.295   8.1346   33.471   11.509   45.109   11.499   51.790   9.8007   60.765   8.2538 -8.974648 12.81320 
1 1 1   13   12    8 o   99.940   3.9056  118.087   9.1870  132.198   13.539  106.044   12.507  105.369   5.4780   94.303   5.6612 11.06650 7.877665 
1 1 1   13   12    9 o   58.236   9.3112   41.892   12.333   31.824   17.879   51.032   17.034   49.806   14.422   63.617   11.811 -13.81009 18.64156 
1 1 1   13   12   10 o   69.451   7.8513   58.507   12.609   47.852   18.415   67.912   17.300   61.131   13.186   74.195   10.175 -13.06493 16.65532 
1 1 1   13   12   11 o   81.163   6.8431   79.144   12.951   93.991   19.212   66.780   17.532   87.735   9.4531   73.485   10.429 14.25044 14.07586 
1 1 1   13   12   12 f  118.791   5.2952  167.454   14.805  164.563   20.726  170.466   21.156  117.027   7.5650  119.109   7.5859 -2.081642 10.71333 
1 1 1   13   12   13 o  111.692   4.2530  147.601   11.181  137.915   20.920  151.473   13.228  106.835   8.3871  113.037   4.9720 -6.201599 9.750069 
1 1 1   13   12   14 o   43.268   8.7278   23.298   8.5817   2.0187   16.718   30.911   9.9997   31.102   13.181   49.981   8.8228 -18.87926 15.86138 
1 1 1   13   12   15 o   27.833   9.4053   8.7881   7.3192  -6.5852   17.644   11.984   8.0440   28.363   12.728   31.490   9.8039 -3.127308 16.06606 
1 1 1   13   12   16 o   84.931   4.1181   85.335   8.2320   82.840   18.952   85.915   9.1392   82.081   10.018   85.045   4.5827 -2.964005 11.01618 
1 1 1   13   12   17 o   38.452   9.9692   18.615   9.0976   25.218   18.175   16.407   10.509   45.184   14.810   36.487   11.181 8.697289 18.55630 
1 1 1   13   12   18 o   21.616   9.4177  -1.2743   8.9915  -6.9893   17.188   0.8787   10.550   27.733   12.494   24.669   10.464 3.064913 16.29680 
1 1 1   13   12   19 o   28.744   11.965   3.2412   13.398   0.0000   0.0000   3.2412   13.398  ?   ?    28.744   11.965 0.000000 11.96480 
1 1 1   13   12   20 o   62.326   10.652   48.842   15.064   0.0000   0.0000   48.842   15.064  ?   ?    62.326   10.652 0.000000 10.65189 
1 1 1   13   12   21 o   74.846   7.7074   68.212   13.383   65.507   19.229   70.753   18.638   71.778   11.792   75.054   10.867 -3.275787 16.03555 
1 1 1   13   12   22 o   24.084   10.555  -1.6704   11.443   11.997   16.433 -14.5373   15.944   35.597   13.776   23.839   11.191 11.75874 17.74915 
1 1 1   13   12   23 f   24.476   9.9190   3.6483   8.8935   18.173   17.129  -1.7120   10.406   39.459   14.308   22.857   10.040 16.60224 17.47905 
1 1 1   13   12   24 o   38.810   8.4506   19.113   7.5005   21.699   10.665   16.582   10.551   40.827   10.895   36.100   11.226 4.726788 15.64430 
1 1 1   13   12   25 o   73.476   4.6793   64.696   8.0502   82.783   11.485   47.226   11.287   82.721   5.9382   61.632   7.9675 21.08886 9.936975 
1 1 1   13   12   26 o   48.288   6.8612   28.902   7.5787   8.7269   10.523   50.647   10.924   29.212   11.094   63.939   7.3957 -34.72623 13.33322 
1 1 1   13   12   27 o   47.758   7.0116   28.481   7.6468   30.185   10.708   26.708   10.924   47.986   9.8118   44.761   10.543 3.224636 14.40196 
1 1 1   13   12   28 o   15.761   7.3900  -6.2571   6.9161 -12.2750   9.8768  -0.4675   9.6875   17.455   8.3684   22.201   9.7211 -4.745609 12.82695 
1 1 1   13   12   29 o   59.703   5.5105   43.725   7.6560   47.460   10.820   39.980   10.834   61.095   7.6953   55.527   8.5654 5.568672 11.51448 
1 1 1   13   12   30 o   52.617   6.1406   34.577   7.4616   29.509   10.343   40.079   10.775   46.607   9.7420   55.302   8.5545 -8.695637 12.96480 
1 1 1   13   12   31 o   24.676   9.1362   7.0893   7.0405  -1.9564   9.7217   17.066   10.210   20.935   9.4168   34.612   11.081 -13.67781 14.54151 
1 1 1   13   12   32 o   54.134   6.2590   37.164   7.8277   34.924   10.982   39.479   11.161   50.114   9.6605   53.767   9.1468 -3.653049 13.30372 
1 1 1   13   12   33 o   65.513   5.3765   53.599   8.2173   56.085   11.383   50.895   11.874   65.271   7.5490   61.367   8.4449 3.904327 11.32713 
1 1 1   13   12   34 o   26.902   9.8017   9.7822   8.0528   6.4747   11.282   13.218   11.498   25.883   10.891   30.286   11.574 -4.403389 15.89242 
1 1 1   13   12   35 o   18.017   8.2665  -2.7842   7.9669  -2.6557   11.313  -2.9107   11.222   21.238   9.7835   21.064   9.7177 0.1744709 13.78948 
1 1 1   13   12   36 o   55.937   8.5537   44.118   10.904 -16.3320   20.469   68.068   12.884   23.223   11.346   70.405   7.9120 -47.18163 13.83219 
1 1 1   13   12   37 o   19.000   8.6083  -0.8241   8.2953   1.0795   11.717  -2.7368   11.745   22.524   10.215   21.040   9.7879 1.483799 14.14772 
1 1 1   13   12   38 o   52.356   9.2456   41.025   10.977   47.709   12.976   24.210   20.581   55.017   10.402   33.095   14.334 21.92228 17.71044 
1 1 1   13   13    0 o   50.842   15.322   37.859   15.987   37.859   15.987   37.859   15.987   50.842   15.322   50.842   15.322 0.000000 0.000000 
1 1 1   13   13    1 o   38.920   13.413   23.394   11.060   23.394   11.060   23.394   11.060   38.920   13.413   38.920   13.413 0.000000 0.000000 
1 1 1   13   13    2 o   98.922   5.6132  116.542   12.973  116.542   12.973  116.542   12.973   98.922   5.6132   98.922   5.6132 0.000000 0.000000 
1 1 1   13   13    3 o   18.750   11.729   2.4332   10.648   2.4332   10.648   2.4332   10.648   18.750   11.729   18.750   11.729 0.000000 0.000000 
1 1 1   13   13    4 o   59.735   8.7904   44.855   11.574   44.855   11.574   44.855   11.574   59.735   8.7904   59.735   8.7904 0.000000 0.000000 
1 1 1   13   13    5 o   24.599   13.284   10.256   10.713   10.256   10.713   10.256   10.713   24.599   13.284   24.599   13.284 0.000000 0.000000 
1 1 1   13   13    6 o  104.649   5.4016  130.201   13.224  130.201   13.224  130.201   13.224  104.649   5.4016  104.649   5.4016 0.000000 0.000000 
1 1 1   13   13    7 o  152.233   4.5792  273.927   16.374  273.927   16.374  273.927   16.374  152.233   4.5792  152.233   4.5792 0.000000 0.000000 
1 1 1   13   13    8 o   21.039   12.439   5.9478   10.603   5.9478   10.603   5.9478   10.603   21.039   12.439   21.039   12.439 0.000000 0.000000 
1 1 1   13   13    9 o   35.251   13.651   20.178   10.766   20.178   10.766   20.178   10.766   35.251   13.651   35.251   13.651 0.000000 0.000000 
1 1 1   13   13   10 o   69.879   6.8596   59.334   11.033   59.334   11.033   59.334   11.033   69.879   6.8596   69.879   6.8596 0.000000 0.000000 
1 1 1   13   13   11 o  132.493   4.6375  207.742   14.422  207.742   14.422  207.742   14.422  132.493   4.6375  132.493   4.6375 0.000000 0.000000 
1 1 1   13   13   12 o   27.595   13.200   13.348   9.8516   13.348   9.8516   13.348   9.8516   27.595   13.200   27.595   13.200 0.000000 0.000000 
1 1 1   13   13   13 o   59.443   7.5594   43.772   10.110   43.772   10.110   43.772   10.110   59.443   7.5594   59.443   7.5594 0.000000 0.000000 
1 1 1   13   13   14 o   30.226   16.583   15.551   16.960   15.551   16.960   15.551   16.960   30.226   16.583   30.226   16.583 0.000000 0.000000 
1 1 1   13   13   18 o   16.574   11.550 -14.6456   16.248 -14.6456   16.248 -14.6456   16.248   16.574   11.550   16.574   11.550 0.000000 0.000000 
1 1 1   13   13   19 o   21.909   13.983   1.9743   16.022   1.9743   16.022   1.9743   16.022   21.909   13.983   21.909   13.983 0.000000 0.000000 
1 1 1   13   13   20 o   19.829   13.193  -3.9895   16.544  -3.9895   16.544  -3.9895   16.544   19.829   13.193   19.829   13.193 0.000000 0.000000 
1 1 1   13   13   21 o   30.446   13.102   15.992   9.6347   15.992   9.6347   15.992   9.6347   30.446   13.102   30.446   13.102 0.000000 0.000000 
1 1 1   13   13   22 o   39.415   12.397   23.537   10.102   23.537   10.102   23.537   10.102   39.415   12.397   39.415   12.397 0.000000 0.000000 
1 1 1   13   13   23 o   17.712   11.209   1.9345   10.043   1.9345   10.043   1.9345   10.043   17.712   11.209   17.712   11.209 0.000000 0.000000 
1 1 1   13   13   24 o   22.404   12.542   8.6605   9.9273   8.6605   9.9273   8.6605   9.9273   22.404   12.542   22.404   12.542 0.000000 0.000000 
1 1 1   13   13   25 o   18.603   11.484   3.8112   9.8732   3.8112   9.8732   3.8112   9.8732   18.603   11.484   18.603   11.484 0.000000 0.000000 
1 1 1   13   13   26 o   24.764   12.955   11.495   9.9203   11.495   9.9203   11.495   9.9203   24.764   12.955   24.764   12.955 0.000000 0.000000 
1 1 1   13   13   27 o   24.655   12.984   11.583   10.014   11.583   10.014   11.583   10.014   24.655   12.984   24.655   12.984 0.000000 0.000000 
1 1 1   13   13   28 o   61.049   7.8481   47.714   10.765   47.714   10.765   47.714   10.765   61.049   7.8481   61.049   7.8481 0.000000 0.000000 
1 1 1   13   13   29 o   15.768   10.376  -0.2446   9.7850  -0.2446   9.7850  -0.2446   9.7850   15.768   10.376   15.768   10.376 0.000000 0.000000 
1 1 1   13   13   30 o   44.549   12.244   30.599   11.101   30.599   11.101   30.599   11.101   44.549   12.244   44.549   12.244 0.000000 0.000000 
1 1 1   13   13   31 o   27.799   13.822   16.255   10.953   16.255   10.953   16.255   10.953   27.799   13.822   27.799   13.822 0.000000 0.000000 
1 1 1   13   13   32 o   42.303   13.704   30.782   12.063   30.782   12.063   30.782   12.063   42.303   13.704   42.303   13.704 0.000000 0.000000 
1 1 1   13   13   33 o   19.688   12.253   6.9995   11.475   6.9995   11.475   6.9995   11.475   19.688   12.253   19.688   12.253 0.000000 0.000000 
1 1 1   13   13   34 o   13.509   9.4798  -7.6586   11.496  -7.6586   11.496  -7.6586   11.496   13.509   9.4798   13.509   9.4798 0.000000 0.000000 
1 1 1   13   13   35 o   14.218   9.8772  -4.7048   11.631  -4.7048   11.631  -4.7048   11.631   14.218   9.8772   14.218   9.8772 0.000000 0.000000 
1 1 1   13   13   36 o   18.137   11.819   5.9984   12.248   5.9984   12.248   5.9984   12.248   18.137   11.819   18.137   11.819 0.000000 0.000000 
1 1 1   14    0    0 o   33.315   15.936   19.226   14.359   19.226   14.359   19.226   14.359   33.315   15.936   33.315   15.936 0.000000 0.000000 
1 1 1   14    0    1 o   70.658   6.9841   60.525   11.355   60.525   11.355   60.525   11.355   70.658   6.9841   70.658   6.9841 0.000000 0.000000 
1 1 1   14    0    2 o   24.131   13.053   9.7251   10.360   9.7251   10.360   9.7251   10.360   24.131   13.053   24.131   13.053 0.000000 0.000000 
1 1 1   14    0    3 o  590.480   7.8251  4111.50  108.710  4111.50  108.710  4111.50  108.710  590.480   7.8251  590.480   7.8251 0.000000 0.000000 
1 1 1   14    0    4 o  111.973   5.0495  148.541   13.246  148.541   13.246  148.541   13.246  111.973   5.0495  111.973   5.0495 0.000000 0.000000 
1 1 1   14    0    5 o   80.775   9.1313   79.835   16.788   79.835   16.788   79.835   16.788   80.775   9.1313   80.775   9.1313 0.000000 0.000000 
1 1 1   14    0    7 o  152.486   4.3370  274.431   15.537  274.431   15.537  274.431   15.537  152.486   4.3370  152.486   4.3370 0.000000 0.000000 
1 1 1   14    0    8 o  144.747   4.4110  247.378   14.996  247.378   14.996  247.378   14.996  144.747   4.4110  144.747   4.4110 0.000000 0.000000 
1 1 1   14    0    9 o  168.011   4.2874  333.005   16.929  333.005   16.929  333.005   16.929  168.011   4.2874  168.011   4.2874 0.000000 0.000000 
1 1 1   14    0   10 o   13.621   9.3127  -6.0179   9.4004  -6.0179   9.4004  -6.0179   9.4004   13.621   9.3127   13.621   9.3127 0.000000 0.000000 
1 1 1   14    0   11 o  138.188   4.5136  225.572   14.645  225.572   14.645  225.572   14.645  138.188   4.5136  138.188   4.5136 0.000000 0.000000 
1 1 1   14    0   12 o   14.469   9.7589  -4.4304   9.6265  -4.4304   9.6265  -4.4304   9.6265   14.469   9.7589   14.469   9.7589 0.000000 0.000000 
1 1 1   14    0   13 o   50.129   9.8318   32.832   10.326   32.832   10.326   32.832   10.326   50.129   9.8318   50.129   9.8318 0.000000 0.000000 
1 1 1   14    0   14 o   13.952   9.5046  -5.6388   9.5977  -5.6388   9.5977  -5.6388   9.5977   13.952   9.5046   13.952   9.5046 0.000000 0.000000 
1 1 1   14    0   15 o  232.175   5.9625  636.317   32.535  636.317   32.535  636.317   32.535  232.175   5.9625  232.175   5.9625 0.000000 0.000000 
1 1 1   14    0   16 o  156.398   5.6474  289.268   20.727  289.268   20.727  289.268   20.727  156.398   5.6474  156.398   5.6474 0.000000 0.000000 
1 1 1   14    0   17 o   96.598   5.1630  110.846   11.662  110.846   11.662  110.846   11.662   96.598   5.1630   96.598   5.1630 0.000000 0.000000 
1 1 1   14    0   18 o   86.130   10.048   91.091   19.646   91.091   19.646   91.091   19.646   86.130   10.048   86.130   10.048 0.000000 0.000000 
1 1 1   14    0   19 o   55.424   8.5237   38.707   10.337   38.707   10.337   38.707   10.337   55.424   8.5237   55.424   8.5237 0.000000 0.000000 
1 1 1   14    0   20 o  325.943   5.0865  1252.41   39.000  1252.41   39.000  1252.41   39.000  325.943   5.0865  325.943   5.0865 0.000000 0.000000 
1 1 1   14    0   21 o  191.518   4.3913  432.676   19.771  432.676   19.771  432.676   19.771  191.518   4.3913  191.518   4.3913 0.000000 0.000000 
1 1 1   14    0   22 o  189.915   4.3361  425.481   19.360  425.481   19.360  425.481   19.360  189.915   4.3361  189.915   4.3361 0.000000 0.000000 
1 1 1   14    0   23 o  195.265   4.3256  449.786   19.858  449.786   19.858  449.786   19.858  195.265   4.3256  195.265   4.3256 0.000000 0.000000 
1 1 1   14    0   24 o  182.475   4.3357  392.922   18.598  392.922   18.598  392.922   18.598  182.475   4.3357  182.475   4.3357 0.000000 0.000000 
1 1 1   14    0   25 o   99.280   9.6191  119.849   21.993  119.849   21.993  119.849   21.993   99.280   9.6191   99.280   9.6191 0.000000 0.000000 
1 1 1   14    0   26 o   29.889   12.644   15.000   8.9973   15.000   8.9973   15.000   8.9973   29.889   12.644   29.889   12.644 0.000000 0.000000 
1 1 1   14    0   27 o   31.659   12.614   16.424   9.0915   16.424   9.0915   16.424   9.0915   31.659   12.614   31.659   12.614 0.000000 0.000000 
1 1 1   14    0   28 o   63.296   6.9036   48.961   9.9743   48.961   9.9743   48.961   9.9743   63.296   6.9036   63.296   6.9036 0.000000 0.000000 
1 1 1   14    0   29 o   17.817   10.613   4.0470   7.8178   4.0470   7.8178   4.0470   7.8178   17.817   10.613   17.817   10.613 0.000000 0.000000 
1 1 1   14    0   30 o   26.403   11.451   11.818   7.3518   11.818   7.3518   11.818   7.3518   26.403   11.451   26.403   11.451 0.000000 0.000000 
1 1 1   14    0   31 o   22.146   10.786   8.5661   6.6133   8.5661   6.6133   8.5661   6.6133   22.146   10.786   22.146   10.786 0.000000 0.000000 
1 1 1   14    0   32 o  103.834   4.1995  127.713   10.225  127.713   10.225  127.713   10.225  103.834   4.1995  103.834   4.1995 0.000000 0.000000 
1 1 1   14    0   33 f   18.668   12.983 -17.6060   20.250 -17.6060   20.250 -17.6060   20.250   18.668   12.983   18.668   12.983 0.000000 0.000000 
1 1 1   14    0   34 o   33.003   18.299   18.715   20.903   18.715   20.903   18.715   20.903   33.003   18.299   33.003   18.299 0.000000 0.000000 
1 1 1   14    0   35 o   59.383   9.8086   45.310   12.585   45.310   12.585   45.310   12.585   59.383   9.8086   59.383   9.8086 0.000000 0.000000 
1 1 1   14    0   36 o   41.384   14.353   27.007   12.616   27.007   12.616   27.007   12.616   41.384   14.353   41.384   14.353 0.000000 0.000000 
1 1 1   14    0   37 o   16.042   10.545  -1.3067   10.067  -1.3067   10.067  -1.3067   10.067   16.042   10.545   16.042   10.545 0.000000 0.000000 
1 1 1   14    0   38 o  137.522   4.5963  224.935   14.840  224.935   14.840  224.935   14.840  137.522   4.5963  137.522   4.5963 0.000000 0.000000 
1 1 1   14    0   39 o   56.666   8.4849   41.312   10.569   41.312   10.569   41.312   10.569   56.666   8.4849   56.666   8.4849 0.000000 0.000000 
1 1 1   14    0   40 o   13.125   9.1125  -7.5334   9.8618  -7.5334   9.8618  -7.5334   9.8618   13.125   9.1125   13.125   9.1125 0.000000 0.000000 
1 1 1   14    0   41 o   21.094   12.348   7.7775   10.264   7.7775   10.264   7.7775   10.264   21.094   12.348   21.094   12.348 0.000000 0.000000 
1 1 1   14    0   42 o   57.518   8.7537   43.992   11.037   43.992   11.037   43.992   11.037   57.518   8.7537   57.518   8.7537 0.000000 0.000000 
1 1 1   14    0   43 o   23.365   13.061   11.505   10.747   11.505   10.747   11.505   10.747   23.365   13.061   23.365   13.061 0.000000 0.000000 
1 1 1   14    0   44 o   21.751   12.769   10.048   11.033   10.048   11.033   10.048   11.033   21.751   12.769   21.751   12.769 0.000000 0.000000 
1 1 1   14    0   45 o   24.964   13.489   14.796   11.052   14.796   11.052   14.796   11.052   24.964   13.489   24.964   13.489 0.000000 0.000000 
1 1 1   14    0   46 o   15.111   10.251  -0.6596   10.924  -0.6596   10.924  -0.6596   10.924   15.111   10.251   15.111   10.251 0.000000 0.000000 
1 1 1   14    0   47 o   21.535   13.011   12.823   12.090   12.823   12.090   12.823   12.090   21.535   13.011   21.535   13.011 0.000000 0.000000 
1 1 1   14    1    0 o  170.886   6.0444  345.249   24.242  345.249   24.242  345.249   24.242  170.886   6.0444  170.886   6.0444 0.000000 0.000000 
1 1 1   14    1    1 o  131.413   4.4891  203.560   13.885  216.300   19.772  191.165   19.503  135.364   6.2059  127.068   6.5432 8.296005 9.018149 
1 1 1   14    1    2 o  139.863   4.3240  230.552   14.234  239.161   20.139  221.957   20.122  142.351   6.0108  137.120   6.2347 5.230347 8.660276 
1 1 1   14    1    3 o   81.772   5.6590   79.268   10.825   78.256   14.905   80.398   15.747   80.961   7.9234   82.020   8.2697 -1.059509 11.45288 
1 1 1   14    1    4 o  277.243   4.6608  906.145   30.414  916.755   43.072  895.594   42.952  278.622   6.5680  275.379   6.6268 3.242920 9.330203 
1 1 1   14    1    5 o  268.745   6.5986  852.953   41.739   0.0000   0.0000  852.953   41.739  ?   ?   268.745   6.5986 0.000000 6.598630 
1 1 1   14    1    7 o  203.796   4.2280  489.489   20.280  533.287   29.380  449.623   28.030  212.575   5.8720  195.167   6.1019 17.40775 8.468424 
1 1 1   14    1    8 o  235.920   4.3649  656.034   24.237  680.975   34.491  631.702   34.067  240.184   6.1011  231.313   6.2573 8.870895 8.739450 
1 1 1   14    1    9 o  127.090   4.3344  190.376   12.965  188.239   17.440  193.016   19.385  126.293   5.8672  127.684   6.4714 -1.391113 8.735167 
1 1 1   14    1   10 o   78.246   4.6232   72.430   8.4766   79.078   13.432   68.031   10.927   81.501   7.0722   75.661   6.1904 5.840057 9.398794 
1 1 1   14    1   11 o  225.615   3.5248  599.654   18.717  557.902   29.632  627.372   24.144  217.428   5.7902  230.699   4.4465 -13.27187 7.300535 
1 1 1   14    1   12 o  178.842   3.4287  376.775   14.432  373.485   23.765  378.697   18.166  177.907   5.6754  179.246   4.3060 -1.339600 7.123973 
1 1 1   14    1   13 o   52.451   6.5626   32.995   7.9244   27.115   12.196   37.292   10.425   46.828   11.214   55.544   8.2225 -8.716507 13.90524 
1 1 1   14    1   14 o  116.956   3.7004  161.163   10.186  164.350   16.445  159.178   12.976  117.851   5.9477  116.191   4.7447 1.660065 7.608391 
1 1 1   14    1   15 o   76.281   5.5125   69.008   9.8305   74.037   13.018   62.336   14.995   78.836   7.0917   71.978   9.0517 6.858002 11.49896 
1 1 1   14    1   16 o  139.594   4.1096  229.651   13.502  238.558   18.585  219.694   19.650  142.192   5.5532  136.416   6.1199 5.775574 8.263873 
1 1 1   14    1   17 o  137.174   3.5489  221.679   11.458  244.262   18.620  207.914   14.536  143.883   5.4982  132.796   4.6508 11.08780 7.201386 
1 1 1   14    1   18 o  270.766   3.7507  863.845   23.903  853.405   39.497  869.878   30.025  268.835   6.2422  271.616   4.6966 -2.780914 7.811715 
1 1 1   14    1   19 o  230.803   3.5457  627.602   19.262  651.293   32.601  614.897   23.874  234.887   5.8970  228.382   4.4414 6.504929 7.382424 
1 1 1   14    1   20 f   42.460   7.7944   22.000   7.5024   23.433   10.760   20.644   10.466   43.540   10.599   40.926   10.733 2.613941 15.08431 
1 1 1   14    1   21 o  123.491   4.6719  179.845   13.579   0.0000   0.0000  179.845   13.579  ?   ?   123.491   4.6719 0.000000 4.671940 
1 1 1   14    1   22 o   91.323   4.0856   98.312   8.7818   81.104   12.939  113.010   11.958   82.558   6.7168   97.721   5.2179 -15.16300 8.505383 
1 1 1   14    1   23 o   30.324   9.2452   10.956   7.1970   18.203   10.435   4.3818   9.9394   38.592   10.970   26.598   10.586 11.99361 15.24492 
1 1 1   14    1   24 o  207.178   3.4075  505.802   16.616  515.387   27.260  500.134   20.960  208.903   5.5441  205.930   4.3244 2.972885 7.031152 
1 1 1   14    1   25 o  257.828   6.9314  786.812   42.063   0.0000   0.0000  786.812   42.063  ?   ?   257.828   6.9314 0.000000 6.931385 
1 1 1   14    1   26 o   92.567   6.8428  101.968   14.803  114.224   22.682   92.875   19.537   97.418   10.036   87.832   9.6073 9.586105 13.89325 
1 1 1   14    1   27 f  275.680   3.3244  895.631   21.571  888.278   30.246  903.243   30.772  274.359   4.6838  276.654   4.7258 -2.294586 6.653639 
1 1 1   14    1   28 o  141.458   3.1061  235.774   10.342  255.167   14.724  216.890   14.529  147.083   4.2531  135.580   4.5530 11.50233 6.230439 
1 1 1   14    1   29 o   56.949   4.7552   38.539   6.3156   31.772   8.1786   48.535   9.9402   51.348   6.9454   63.692   6.7328 -12.34414 9.673100 
1 1 1   14    1   30 o  158.598   3.6690  296.505   13.696  342.008   30.430  284.947   15.337  169.869   7.6110  155.436   4.1922 14.43207 8.689205 
1 1 1   14    1   31 o   51.650   6.6725   32.089   7.9219 -21.6709   21.994   40.103   8.4918   28.129   13.186   57.887   6.3361 -29.75817 14.62939 
1 1 1   14    1   32 o  145.175   3.0683  248.345   10.484  305.422   29.729  240.238   11.204  160.424   7.8736  142.769   3.3342 17.65483 8.550426 
1 1 1   14    1   33 o   28.050   7.8229   9.6129   5.3595 -23.8472   22.016   11.721   5.5258   27.548   13.000   30.822   7.6524 -3.273533 15.08537 
1 1 1   14    1   34 o  125.570   3.1119  185.872   9.1974  181.037   26.226  186.550   9.8211  122.822   9.1374  125.785   3.3173 -2.962074 9.720900 
1 1 1   14    1   35 o   99.927   6.9616  119.229   16.271   0.0000   0.0000  119.229   16.271  ?   ?    99.927   6.9616 0.000000 6.961586 
1 1 1   14    1   36 o   95.222   6.9561  108.516   15.482   0.0000   0.0000  108.516   15.482  ?   ?    95.222   6.9561 0.000000 6.956078 
1 1 1   14    1   37 o   54.784   6.0422   36.117   7.6614   18.325   10.676   55.010   11.001   38.339   11.157   67.534   7.0239 -29.19427 13.18384 
1 1 1   14    1   38 o   72.111   4.9077   61.998   8.2802   54.224   11.628   69.995   11.793   66.814   7.5253   76.251   6.6375 -9.437492 10.03425 
1 1 1   14    1   39 o   61.938   5.4553   46.067   7.8717   47.485   10.832   44.479   11.460   62.343   7.5345   60.066   8.3300 2.276623 11.23201 
1 1 1   14    1   40 o   39.563   8.6526   19.828   7.8329   20.264   9.9851   19.131   12.630   39.647   10.525   38.793   12.314 0.8540726 16.19883 
1 1 1   14    1   41 o   18.227   8.1054  -2.1002   6.9844   4.3248   9.5897  -9.3583   10.193   25.482   10.309   19.113   8.9649 6.369513 13.66203 
1 1 1   14    1   42 o   65.553   5.3494   51.960   8.1816   58.731   11.837   45.767   11.322   68.908   7.4149   60.424   8.1702 8.484356 11.03331 
1 1 1   14    1   43 o   23.855   9.3563   4.8864   7.6586   9.7740   10.913   0.1431   10.751   30.034   11.324   23.777   10.329 6.257183 15.32689 
1 1 1   14    1   44 o   31.650   9.6600   13.057   7.8542  -0.2229   11.264   25.624   10.957   23.948   10.484   43.523   10.758 -19.57562 15.02168 
1 1 1   14    1   45 o   19.250   8.4944  -1.1175   7.5275   11.005   10.718 -12.9162   10.574   30.448   11.273   18.016   8.6428 12.43268 14.20473 
1 1 1   14    1   46 o   24.179   9.4436   5.5957   7.7768   7.4357   10.890   3.6811   11.109   27.745   11.069   25.569   10.785 2.176723 15.45477 
1 1 1   14    1   47 o   23.447   9.6086   4.0851   8.4602   9.0385   11.958  -0.8790   11.971   29.167   11.611   23.762   10.586 5.404491 15.71233 
1 1 1   14    2    0 o  202.835   6.0035  485.876   28.604  485.876   28.604  485.876   28.604  202.835   6.0035  202.835   6.0035 0.000000 0.000000 
1 1 1   14    2    1 o  176.962   4.1575  369.060   17.316  381.331   24.897  357.560   24.101  179.751   5.8847  174.059   5.8828 5.692551 8.320934 
1 1 1   14    2    2 o   49.318   8.4038   29.583   9.4052   40.523   13.528   19.348   13.085   57.567   10.365   40.352   12.494 17.21487 16.23424 
1 1 1   14    2    3 o  245.443   4.4163  710.098   25.513  749.712   37.503  675.975   34.808  251.983   6.3234  239.288   6.1803 12.69472 8.842037 
1 1 1   14    2    4 o  212.929   4.2614  534.367   21.357  563.919   31.119  508.055   29.364  218.570   6.0490  207.466   6.0133 11.10469 8.529394 
1 1 1   14    2    5 o  123.985   4.4140  181.202   12.881  186.884   17.956  175.177   18.488  125.824   6.0631  121.622   6.4821 4.202179 8.875707 
1 1 1   14    2    7 f  162.567   6.1154  311.993   23.399   0.0000   0.0000  311.993   23.399  ?   ?   162.567   6.1154 0.000000 6.115411 
1 1 1   14    2    8 o  208.924   4.2105  514.449   20.705  486.668   27.548  550.515   31.388  203.072   5.7636  215.938   6.1757 -12.86560 8.447401 
1 1 1   14    2    9 o  122.869   4.3155  177.946   12.480  177.020   17.009  179.025   18.368  122.465   5.9010  122.964   6.3684 -0.4990463 8.682075 
1 1 1   14    2   10 o  223.242   4.2686  587.411   22.429  586.064   31.014  588.888   32.475  222.827   5.9135  223.333   6.1781 -0.5058594 8.552112 
1 1 1   14    2   11 o  117.987   4.4502  164.103   12.358  169.891   16.907  157.462   18.109  119.967   5.9877  115.258   6.7045 4.709259 8.989068 
1 1 1   14    2   12 o   92.702   5.0781  101.659   11.038   99.985   14.642  103.862   16.799   91.739   6.8300   93.392   7.7112 -1.652809 10.30104 
1 1 1   14    2   13 o  250.016   4.4348  736.865   26.097  707.764   34.633  775.099   39.697  244.857   6.0094  256.160   6.5842 -11.30341 8.914276 
1 1 1   14    2   14 o   31.073   10.259   10.928   8.7163   20.392   10.966  -5.3153   14.365   40.758   11.121   26.127   11.621 14.63171 16.08501 
1 1 1   14    2   15 o  154.761   5.3898  282.568   19.633  282.568   19.633   0.0000   0.0000  154.761   5.3898  ?   ?  0.000000 5.389774 
1 1 1   14    2   16 o  106.244   5.8399  133.632   14.548  133.632   14.548   0.0000   0.0000  106.244   5.8399  ?   ?  0.000000 5.839934 
1 1 1   14    2   17 o  148.668   4.2442  260.519   14.851  272.214   19.404  243.981   23.075  151.892   5.4278  143.692   6.8228 8.200226 8.718452 
1 1 1   14    2   18 o  135.492   4.3224  216.406   13.784  233.207   18.154  193.534   21.182  140.581   5.4866  127.759   7.0716 12.82149 8.950460 
1 1 1   14    2   19 o  131.711   4.3154  204.508   13.378  204.671   16.902  204.234   21.889  131.696   5.4529  131.240   7.1128 0.4565735 8.962457 
1 1 1   14    2   20 o   84.832   5.2515   85.237   10.434   84.489   12.659   86.822   18.428   84.322   6.4266   85.036   9.3621 -0.7134476 11.35569 
1 1 1   14    2   21 f   77.417   5.5499   71.111   10.046   64.139   11.950   87.902   18.546   73.315   7.0110   85.554   9.3631 -12.23914 11.69706 
1 1 1   14    2   22 o  152.498   4.2055  274.195   15.095  277.184   19.222  269.386   24.380  153.240   5.3296  150.920   6.8636 2.320175 8.689799 
1 1 1   14    2   23 o  146.787   4.1966  254.071   14.499  271.497   18.360  225.196   23.634  151.661   5.1433  137.724   7.3171 13.93748 8.943879 
1 1 1   14    2   24 o  201.616   4.1522  479.360   19.704  459.670   24.791  513.135   32.469  197.300   5.3385  208.268   6.6237 -10.96800 8.507187 
1 1 1   14    2   25 o  136.042   3.5096  218.135   11.238  221.000   16.483  215.648   15.361  136.814   5.1186  135.172   4.8284 1.642792 7.036561 
1 1 1   14    2   26 o  156.238   7.0244  289.075   25.831   0.0000   0.0000  289.075   25.831  ?   ?   156.238   7.0244 0.000000 7.024382 
1 1 1   14    2   27 f   74.071   11.397   67.088   19.232   0.0000   0.0000   67.088   19.232  ?   ?    74.071   11.397 0.000000 11.39696 
1 1 1   14    2   28 o   54.874   9.4095   36.815   11.715   0.0000   0.0000   36.815   11.715  ?   ?    54.874   9.4095 0.000000 9.409488 
1 1 1   14    2   29 o  142.497   4.6277  239.606   15.521   0.0000   0.0000  239.606   15.521  ?   ?   142.497   4.6277 0.000000 4.627713 
1 1 1   14    2   30 o   63.276   5.8953   47.731   8.6789   0.0000   0.0000   47.731   8.6789  ?   ?    63.276   5.8953 0.000000 5.895349 
1 1 1   14    2   31 o  147.090   3.5257  255.032   12.206   0.0000   0.0000  255.032   12.206  ?   ?   147.090   3.5257 0.000000 3.525726 
1 1 1   14    2   32 o   48.874   6.8362   28.837   7.6487   0.0000   0.0000   28.837   7.6487  ?   ?    48.874   6.8362 0.000000 6.836153 
1 1 1   14    2   33 o   92.961   4.0141  101.959   8.7827   0.0000   0.0000  101.959   8.7827  ?   ?    92.961   4.0141 0.000000 4.014072 
1 1 1   14    2   34 o  144.029   3.3793  244.643   11.456   0.0000   0.0000  244.643   11.456  ?   ?   144.029   3.3793 0.000000 3.379319 
1 1 1   14    2   35 o   40.933   6.5965   20.395   6.1393   0.0000   0.0000   20.395   6.1393  ?   ?    40.933   6.5965 0.000000 6.596454 
1 1 1   14    2   36 o  104.521   3.6201  129.005   8.9057   0.0000   0.0000  129.005   8.9057  ?   ?   104.521   3.6201 0.000000 3.620091 
1 1 1   14    2   37 o   57.571   8.2536   40.589   10.864   0.0000   0.0000   40.589   10.864  ?   ?    57.571   8.2536 0.000000 8.253586 
1 1 1   14    2   38 o   99.192   5.5523  117.502   12.911   0.0000   0.0000  117.502   12.911  ?   ?    99.192   5.5523 0.000000 5.552313 
1 1 1   14    2   39 o   66.796   5.2982   53.509   8.2613   46.204   12.163   59.766   11.256   61.049   8.7121   70.178   6.9039 -9.129539 11.11596 
1 1 1   14    2   40 o   28.208   9.8259   9.0716   8.0049   8.7858   10.563   9.4572   12.268   29.609   11.146   31.220   11.950 -1.611492 16.34071 
1 1 1   14    2   41 o   41.504   8.0036   21.771   7.5352   26.120   10.527   17.203   10.790   44.777   10.215   36.501   11.353 8.276031 15.27220 
1 1 1   14    2   42 o   56.544   5.9909   39.074   7.8516   30.389   10.876   48.526   11.346   48.261   9.9067   62.281   7.9193 -14.01954 12.68298 
1 1 1   14    2   43 o   43.510   7.7517   24.061   7.6473   17.732   10.543   31.087   11.109   36.473   11.203   48.526   10.057 -12.05332 15.05440 
1 1 1   14    2   44 o   57.254   6.1928   40.468   8.2123   46.023   12.069   35.679   11.207   59.740   8.8509   52.144   9.4808 7.596146 12.97013 
1 1 1   14    2   45 o   16.308   7.6889  -7.3227   7.6694 -12.0773   11.169  -3.0814   10.549   18.909   9.0199   21.653   9.7681 -2.744040 13.29571 
1 1 1   14    2   46 o   36.004   9.5982   17.615   8.2818   14.331   11.742   20.865   11.683   32.973   11.862   38.319   11.796 -5.346222 16.72881 
1 1 1   14    3    0 o   49.903   10.464   32.953   10.826   32.953   10.826   32.953   10.826   49.903   10.464   49.903   10.464 0.000000 0.000000 
1 1 1   14    3    1 o  237.696   3.1785  665.492   17.782  669.598   25.282  661.472   25.016  238.323   4.5071  236.874   4.4870 1.448608 6.359816 
1 1 1   14    3    2 f  120.848   3.4183  172.044   9.7228  150.950   13.490  194.846   14.026  113.129   5.0664  128.553   4.6355 -15.42390 6.867051 
1 1 1   14    3    3 o  186.810   3.0757  411.033   13.523  399.913   18.926  422.632   19.330  184.189   4.3657  189.351   4.3373 -5.161758 6.154005 
1 1 1   14    3    4 o  110.823   3.5535  144.696   9.2691  136.635   13.041  152.925   13.177  107.627   5.1481  113.874   4.9163 -6.246872 7.118517 
1 1 1   14    3    5 f  190.503   3.0815  427.447   13.817  453.098   20.147  404.669   18.985  196.054   4.3660  185.281   4.3534 10.77251 6.165524 
1 1 1   14    3    6 o  183.398   3.5775  396.273   15.443  420.935   19.387  353.464   25.542  188.968   4.3589  173.008   6.2726 15.95992 7.638423 
1 1 1   14    3    7 o  125.588   4.0037  185.877   11.835  198.215   22.193  180.974   13.990  129.271   7.3242  123.883   4.7980 5.388611 8.755818 
1 1 1   14    3    8 o  213.449   4.4701  537.122   22.457   0.0000   0.0000  537.122   22.457  ?   ?   213.449   4.4701 0.000000 4.470123 
1 1 1   14    3    9 o  115.552   3.8338  157.339   10.427  151.655   12.562  169.929   18.696  113.408   4.7062  119.745   6.6598 -6.337128 8.154774 
1 1 1   14    3   10 f  183.732   3.0515  397.603   13.196  377.477   17.962  421.203   19.451  178.951   4.2646  189.024   4.3719 -10.07285 6.107386 
1 1 1   14    3   11 f  271.757   3.3070  869.967   21.152  857.152   29.398  883.723   30.458  269.622   4.6325  273.758   4.7270 -4.136383 6.618525 
1 1 1   14    3   12 o  158.920   4.4454  297.743   16.628   0.0000   0.0000  297.743   16.628  ?   ?   158.920   4.4454 0.000000 4.445358 
1 1 1   14    3   13 o   96.122   4.1438  108.900   9.3750  103.906   14.342  112.627   12.388   93.558   6.5544   97.551   5.4167 -3.992851 8.503040 
1 1 1   14    3   14 o  176.842   3.5600  368.451   14.818  386.650   18.444  335.326   24.884  181.108   4.3269  168.505   6.2742 12.60306 7.621589 
1 1 1   14    3   15 o  267.780   4.5431  845.435   28.634  903.005   41.793  794.506   39.309  276.491   6.4221  259.346   6.4397 17.14471 9.094674 
1 1 1   14    3   16 f   65.477   5.3903   50.927   8.2333   64.776   11.873   38.098   11.427   73.709   6.9248   56.008   8.9715 17.70102 11.33310 
1 1 1   14    3   17 o  217.815   3.5139  558.971   18.015  492.893   26.640  614.647   24.453  204.362   5.5384  228.316   4.5504 -23.95456 7.168046 
1 1 1   14    3   18 o  277.586   3.8081  908.058   24.880  884.794   40.196  922.506   31.678  273.689   6.2399  279.671   4.8124 -5.981720 7.880081 
1 1 1   14    3   19 o  191.889   3.4430  433.837   15.550  414.993   23.834  447.803   20.519  187.516   5.4002  194.875   4.4736 -7.359360 7.012514 
1 1 1   14    3   20 o  146.267   3.5208  252.093   12.121  279.630   18.788  232.461   15.864  153.934   5.1856  140.379   4.8012 13.55453 7.066974 
1 1 1   14    3   21 o   89.636   4.3143   94.745   9.1021  104.393   12.733   84.663   13.017   93.836   5.7933   84.364   6.6082 9.472603 8.788122 
1 1 1   14    3   22 o  100.381   4.0179  118.804   9.4929  143.033   13.693   96.381   13.172  110.068   5.2855   90.081   6.2514 19.98725 8.186348 
1 1 1   14    3   23 o  155.397   3.4633  284.601   12.667  294.157   19.032  277.001   16.972  157.847   5.1227  153.213   4.7065 4.634003 6.956522 
1 1 1   14    3   24 o  209.822   3.5457  518.935   17.510  559.818   28.689  494.663   22.105  217.670   5.5999  204.746   4.5871 12.92438 7.238763 
1 1 1   14    3   25 o  200.352   4.6102  473.712   21.740   0.0000   0.0000  473.712   21.740  ?   ?   200.352   4.6102 0.000000 4.610220 
1 1 1   14    3   26 o  147.755   6.9244  258.562   24.081   0.0000   0.0000  258.562   24.081  ?   ?   147.755   6.9244 0.000000 6.924411 
1 1 1   14    3   27 o  331.566   4.2503  1296.89   33.169   0.0000   0.0000  1296.89   33.169  ?   ?   331.566   4.2503 0.000000 4.250303 
1 1 1   14    3   28 o  257.932   3.8470  784.464   23.355   0.0000   0.0000  784.464   23.355  ?   ?   257.932   3.8470 0.000000 3.847000 
1 1 1   14    3   29 o  203.356   3.6843  487.529   17.635   0.0000   0.0000  487.529   17.635  ?   ?   203.356   3.6843 0.000000 3.684337 
1 1 1   14    3   30 o   51.268   9.8065   32.345   11.402   0.0000   0.0000   32.345   11.402  ?   ?    51.268   9.8065 0.000000 9.806522 
1 1 1   14    3   31 o  189.636   4.5067  424.434   20.115   0.0000   0.0000  424.434   20.115  ?   ?   189.636   4.5067 0.000000 4.506672 
1 1 1   14    3   32 o  168.818   4.4939  336.445   17.856   0.0000   0.0000  336.445   17.856  ?   ?   168.818   4.4939 0.000000 4.493945 
1 1 1   14    3   33 o   25.506   10.677   1.5420   10.756   0.0000   0.0000   1.5420   10.756  ?   ?    25.506   10.677 0.000000 10.67741 
1 1 1   14    3   34 f   80.481   8.4819   78.176   15.825   0.0000   0.0000   78.176   15.825  ?   ?    80.481   8.4819 0.000000 8.481887 
1 1 1   14    3   35 o  114.821   4.3154  155.860   11.662   0.0000   0.0000  155.860   11.662  ?   ?   114.821   4.3154 0.000000 4.315374 
1 1 1   14    3   36 o  123.490   3.5748  180.137   10.390   0.0000   0.0000  180.137   10.390  ?   ?   123.490   3.5748 0.000000 3.574762 
1 1 1   14    3   37 o  116.097   3.5624  159.332   9.7343   0.0000   0.0000  159.332   9.7343  ?   ?   116.097   3.5624 0.000000 3.562367 
1 1 1   14    3   38 o   93.898   3.5835  104.329   7.9197   0.0000   0.0000  104.329   7.9197  ?   ?    93.898   3.5835 0.000000 3.583468 
1 1 1   14    3   39 o   80.228   6.3447   77.778   11.883   0.0000   0.0000   77.778   11.883  ?   ?    80.228   6.3447 0.000000 6.344668 
1 1 1   14    3   40 o   98.049   7.1465  117.297   16.379   0.0000   0.0000  117.297   16.379  ?   ?    98.049   7.1465 0.000000 7.146525 
1 1 1   14    3   41 o   34.386   9.0712   15.283   7.4476   19.980   10.613   10.726   10.454   38.880   11.067   30.734   11.172 8.145550 15.72582 
1 1 1   14    3   42 o   34.794   9.3930   15.850   7.8717   23.655   11.325   8.5533   10.950   41.861   11.252   29.159   11.256 12.70202 15.91559 
1 1 1   14    3   43 o   53.486   6.8798   35.695   8.4601   35.398   12.427   35.952   11.550   51.379   10.627   52.278   9.7450 -0.8995132 14.41879 
1 1 1   14    3   44 o   48.580   7.5220   30.028   8.3228   20.503   12.527   37.555   11.136   38.369   12.273   53.545   9.1656 -15.17622 15.31764 
1 1 1   14    3   45 o   35.964   9.7539   17.566   8.4651   26.518   12.686   10.381   11.365   43.014   12.050   30.016   11.498 12.99804 16.65567 
1 1 1   14    3   46 o   73.070   7.2831   67.840   12.359   48.191   15.118  107.430   21.459   58.477   11.393   88.865   10.460 -30.38789 15.46669 
1 1 1   14    4    0 o  432.451   6.1096  2204.38   62.158  2204.38   62.158  2204.38   62.158  432.451   6.1096  432.451   6.1096 0.000000 0.000000 
1 1 1   14    4    1 o   58.970   5.7837   41.443   7.9243   36.065   11.309   46.630   11.107   54.422   9.1537   62.303   7.7413 -7.880791 11.98822 
1 1 1   14    4    2 o   66.043   5.1101   51.760   7.8815   53.389   11.130   50.123   11.162   66.814   7.1911   64.671   7.4704 2.142517 10.36912 
1 1 1   14    4    3 o   44.768   7.4422   24.333   7.5665   39.553   10.583   8.4148   10.823   57.246   8.0788   30.384   11.312 26.86239 13.90064 
1 1 1   14    4    4 o  236.783   3.1721  660.425   17.679  646.263   24.537  675.712   25.493  234.124   4.4528  239.391   4.5244 -5.267670 6.348031 
1 1 1   14    4    5 o   81.415   4.2601   78.351   8.1351   72.308   11.180   85.151   11.859   78.009   6.1387   84.711   5.9866 -6.702225 8.574578 
1 1 1   14    4    6 f  149.908   3.6512  264.793   12.883  269.211   15.800  256.030   22.253  151.108   4.4424  147.214   6.4222 3.893707 7.808949 
1 1 1   14    4    7 o  209.445   3.0847  516.709   15.206  488.556   20.734  549.476   22.369  203.572   4.3273  215.885   4.4023 -12.31261 6.173028 
1 1 1   14    4    8 o   55.822   6.5698   37.323   8.4667   47.947   14.269   31.550   10.518   62.782   9.9913   50.822   9.1287 11.95913 13.53369 
1 1 1   14    4    9 o  215.678   3.6073  548.099   18.312  503.818   30.865  572.152   22.748  206.517   6.3499  220.295   4.3872 -13.77817 7.718121 
1 1 1   14    4   10 o  202.415   4.4596  483.075   21.247  463.428   30.395  501.848   29.711  198.045   6.5207  206.139   6.1236 -8.094528 8.945291 
1 1 1   14    4   11 o  259.869   4.4794  796.245   27.398  792.147   37.794  800.783   39.775  258.976   6.2004  260.339   6.4911 -1.362762 8.976651 
1 1 1   14    4   12 o   15.681   7.4309  -8.8723   7.3326  -8.0722   10.481  -9.6394   10.262   20.455   9.4205   19.546   9.1115 0.9086285 13.10596 
1 1 1   14    4   13 o  363.771   4.4493  1560.22   38.095  1593.33   47.905  1503.27   62.828  367.422   5.5395  356.459   7.4885 10.96246 9.314731 
1 1 1   14    4   14 o  171.440   3.5311  346.303   14.248  351.268   17.459  336.401   24.655  172.615   4.2973  168.761   6.2071 3.853928 7.549484 
1 1 1   14    4   15 o  211.288   3.0759  525.851   15.296  502.463   20.868  553.012   22.488  206.446   4.2946  216.571   4.4117 -10.12483 6.156832 
1 1 1   14    4   16 o  165.520   3.0425  322.711   11.853  298.941   15.851  352.861   17.852  159.240   4.2293  172.994   4.3843 -13.75464 6.091755 
1 1 1   14    4   17 o   60.605   5.2408   43.666   7.4021   53.686   9.7557   30.070   11.364   67.122   6.2468   49.413   10.111 17.70926 11.88547 
1 1 1   14    4   18 o  226.296   3.1634  603.287   16.849  598.742   23.509  608.087   24.161  225.328   4.4327  227.070   4.5206 -1.742203 6.331271 
1 1 1   14    4   19 o  269.241   3.3064  854.117   20.953  889.677   30.527  822.444   28.810  274.619   4.7229  264.050   4.6357 10.56857 6.617803 
1 1 1   14    4   20 o  211.793   3.1075  528.471   15.491  531.908   21.710  524.906   22.109  212.369   4.3434  210.955   4.4528 1.414047 6.220349 
1 1 1   14    4   21 o  116.280   4.4208  159.499   12.099  143.288   23.330  165.463   14.151  109.419   9.1426  118.389   5.0783 -8.970406 10.45827 
1 1 1   14    4   22 o  168.510   3.8079  334.791   15.103  331.377   28.202  336.164   17.883  167.254   7.1640  168.792   4.5014 -1.538773 8.460807 
1 1 1   14    4   23 o   41.385   10.195   21.238   9.8652   41.063   20.030   14.889   11.336   57.176   14.777   35.851   11.693 21.32487 18.84363 
1 1 1   14    4   24 o  107.253   4.3209  135.724   10.908   0.0000   0.0000  135.724   10.908  ?   ?   107.253   4.3209 0.000000 4.320860 
1 1 1   14    4   25 o  273.267   3.9711  880.743   25.542  908.338   48.180  869.956   30.123  276.762   7.3963  271.466   4.7145 5.296356 8.771072 
1 1 1   14    4   26 o  169.319   5.0170  338.583   19.994  399.085   32.684  302.402   25.275  183.412   7.5710  159.793   6.7203 23.61937 10.12338 
1 1 1   14    4   27 o  251.955   3.7695  748.553   22.354   0.0000   0.0000  748.553   22.354  ?   ?   251.955   3.7695 0.000000 3.769469 
1 1 1   14    4   28 o  188.659   3.6488  419.631   16.202   0.0000   0.0000  419.631   16.202  ?   ?   188.659   3.6488 0.000000 3.648815 
1 1 1   14    4   29 o  175.338   3.6168  362.462   14.926   0.0000   0.0000  362.462   14.926  ?   ?   175.338   3.6168 0.000000 3.616774 
1 1 1   14    4   30 o  209.330   3.6138  516.668   17.805   0.0000   0.0000  516.668   17.805  ?   ?   209.330   3.6138 0.000000 3.613751 
1 1 1   14    4   31 o  115.407   4.0922  157.156   11.116   0.0000   0.0000  157.156   11.116  ?   ?   115.407   4.0922 0.000000 4.092234 
1 1 1   14    4   32 o   66.602   5.8632   52.920   9.0974   0.0000   0.0000   52.920   9.0974  ?   ?    66.602   5.8632 0.000000 5.863204 
1 1 1   14    4   33 o   91.503   6.0562   99.700   12.969   0.0000   0.0000   99.700   12.969  ?   ?    91.503   6.0562 0.000000 6.056185 
1 1 1   14    4   34 o  138.027   6.3495  226.395   20.628   0.0000   0.0000  226.395   20.628  ?   ?   138.027   6.3495 0.000000 6.349527 
1 1 1   14    4   35 o  197.219   3.5109  459.365   16.297   0.0000   0.0000  459.365   16.297  ?   ?   197.219   3.5109 0.000000 3.510861 
1 1 1   14    4   36 o   68.788   5.3430   56.560   8.5827   0.0000   0.0000   56.560   8.5827  ?   ?    68.788   5.3430 0.000000 5.343020 
1 1 1   14    4   37 o   68.145   5.3628   55.632   8.5320   0.0000   0.0000   55.632   8.5320  ?   ?    68.145   5.3628 0.000000 5.362779 
1 1 1   14    4   38 o   62.619   5.6261   47.239   8.2035   0.0000   0.0000   47.239   8.2035  ?   ?    62.619   5.6261 0.000000 5.626061 
1 1 1   14    4   39 o   35.735   8.9766   16.351   7.5403   0.0000   0.0000   16.351   7.5403  ?   ?    35.735   8.9766 0.000000 8.976623 
1 1 1   14    4   40 o   29.125   10.026   10.086   8.3217   0.0000   0.0000   10.086   8.3217  ?   ?    29.125   10.026 0.000000 10.02563 
1 1 1   14    4   41 o   28.420   9.2868   10.027   7.1489   0.0000   0.0000   10.027   7.1489  ?   ?    28.420   9.2868 0.000000 9.286806 
1 1 1   14    4   42 o   29.275   9.9180   10.666   8.1391   0.0000   0.0000   10.666   8.1391  ?   ?    29.275   9.9180 0.000000 9.917997 
1 1 1   14    4   43 o   34.525   8.1598   15.574   6.5257   14.379   10.948   16.232   8.1272   33.205   11.496   34.837   9.6028 -1.631523 14.97873 
1 1 1   14    4   44 o   54.272   13.803   44.029   17.673   0.0000   0.0000   44.029   17.673  ?   ?    54.272   13.803 0.000000 13.80328 
1 1 1   14    4   45 o   34.397   9.8525   16.250   8.3847   17.002   12.117   15.559   11.615   34.881   12.092   33.694   11.830 1.186852 16.91688 
1 1 1   14    4   46 o   62.865   6.4908   49.849   9.4657   46.193   13.827   53.073   12.986   57.480   10.611   63.042   9.0078 -5.561958 13.91893 
1 1 1   14    5    0 o  191.186   4.3554  431.064   19.576  431.064   19.576  431.064   19.576  191.186   4.3554  191.186   4.3554 0.000000 0.000000 
1 1 1   14    5    1 o  204.906   3.1044  494.591   14.972  522.308   21.852  470.068   20.555  210.464   4.4114  199.666   4.3738 10.79884 6.212145 
1 1 1   14    5    2 o   96.744   3.8874  110.312   8.8518  102.516   12.507  118.136   12.530   93.004   5.7417   99.906   5.3478 -6.902626 7.846403 
1 1 1   14    5    3 o  153.914   3.1404  279.065   11.377  262.737   15.666  297.284   16.548  149.268   4.4590  158.781   4.4279 -9.512833 6.284048 
1 1 1   14    5    4 o  223.839   3.1368  590.226   16.526  587.141   23.211  593.398   23.535  223.144   4.4195  224.326   4.4574 -1.181976 6.276966 
1 1 1   14    5    5 o  160.787   3.1076  304.539   11.760  312.406   16.643  296.694   16.620  162.775   4.3442  158.622   4.4517 4.153595 6.220070 
1 1 1   14    5    6 o  240.039   3.6681  678.999   20.724  684.553   25.496  668.185   35.576  240.936   4.4960  237.797   6.3562 3.139725 7.785594 
1 1 1   14    5    7 f  152.734   3.1359  274.799   11.273  271.866   15.796  277.844   16.093  151.842   4.4200  153.500   4.4543 -1.657944 6.275120 
1 1 1   14    5    8 o  259.827   3.7254  795.595   22.783  817.650   39.402  784.519   27.924  263.050   6.3641  257.917   4.5999 5.133301 7.852461 
1 1 1   14    5    9 o  264.285   3.2797  822.872   20.401  787.480   27.754  864.477   30.091  258.408   4.5632  270.726   4.7224 -12.31836 6.566875 
1 1 1   14    5   10 o  136.796   3.5769  220.509   11.517  194.660   17.714  239.434   15.157  128.389   5.8621  142.491   4.5194 -14.10194 7.401956 
1 1 1   14    5   11 o  144.887   6.4634  248.092   22.041   0.0000   0.0000  248.092   22.041  ?   ?   144.887   6.4634 0.000000 6.463380 
1 1 1   14    5   12 o  194.126   6.5403  445.435   29.883  445.435   29.883   0.0000   0.0000  194.126   6.5403  ?   ?  0.000000 6.540327 
1 1 1   14    5   13 o  193.408   4.2399  441.037   19.301  441.037   19.301   0.0000   0.0000  193.408   4.2399  ?   ?  0.000000 4.239912 
1 1 1   14    5   14 o  142.784   3.6131  240.254   12.142  243.497   14.676  233.217   21.619  143.700   4.3392  140.458   6.5394 3.242615 7.848084 
1 1 1   14    5   15 o   45.964   6.6055   25.485   6.9408   21.582   9.1025   30.905   10.728   41.806   9.4703   50.209   9.4243 -8.402889 13.36056 
1 1 1   14    5   16 o   87.231   3.9134   89.700   8.0347   91.983   10.665   86.703   12.219   88.129   5.1639   85.441   6.1165 2.688225 8.004859 
1 1 1   14    5   17 o  168.114   3.0848  332.963   12.206  341.964   17.084  323.577   17.446  170.286   4.2624  165.628   4.4752 4.659027 6.180302 
1 1 1   14    5   18 o  120.042   4.2604  169.952   12.037  192.716   23.607  161.954   13.993  127.251   7.9213  117.130   5.0758 10.12027 9.408027 
1 1 1   14    5   19 o  184.564   3.7350  401.577   16.225  424.465   30.808  392.793   19.086  189.349   6.9128  182.467   4.4441 6.881592 8.218123 
1 1 1   14    5   20 o   95.102   4.9508  107.071   11.043  103.392   20.986  108.480   12.987   92.651   9.7710   95.623   5.7977 -2.971992 11.36158 
1 1 1   14    5   21 o  190.952   3.7415  429.944   16.816  425.848   31.362  431.596   19.921  189.574   7.0288  191.244   4.4257 -1.670425 8.306111 
1 1 1   14    5   22 o   95.191   4.1838  106.907   9.3738  103.503   22.490  107.623   10.312   92.477   10.520   95.485   4.5885 -3.008018 11.47719 
1 1 1   14    5   23 o  199.899   3.1985  470.971   15.049  488.539   34.133  466.732   16.767  202.980   7.1446  198.959   3.5804 4.021225 7.991570 
1 1 1   14    5   24 o  175.643   3.2345  363.631   13.372  429.198   33.109  350.852   14.617  190.191   7.3963  172.497   3.6002 17.69417 8.226011 
1 1 1   14    5   25 o  164.868   3.3099  320.413   12.844  304.329   29.316  324.233   14.288  160.080   7.7806  165.818   3.6610 -5.737991 8.598909 
1 1 1   14    5   26 o   73.024   6.2216   63.567   10.591   40.416   22.223   70.370   12.048   56.716   15.970   76.780   6.7346 -20.06444 17.33160 
1 1 1   14    5   27 o  104.151   4.1057  127.973   10.065  113.410   24.195  131.020   11.068   96.768   10.808  105.359   4.4630 -8.591568 11.69309 
1 1 1   14    5   28 o   94.406   4.2473  105.168   9.4374  144.817   25.070   98.622   10.187  109.723   9.8108   91.266   4.7587 18.45759 10.90403 
1 1 1   14    5   29 o  178.053   3.2572  373.710   13.650  414.104   33.615  365.734   14.937  186.729   7.6485  176.109   3.6037 10.61992 8.454929 
1 1 1   14    5   30 o   32.299   9.8866   12.515   8.2196  -3.5607   23.615   14.731   8.7679   34.787   15.206   34.735   10.112 0.5244827E-01 18.26144 
1 1 1   14    5   31 o  274.652   3.8611  890.207   24.960   0.0000   0.0000  890.207   24.960  ?   ?   274.652   3.8611 0.000000 3.861079 
1 1 1   14    5   32 o   18.615   8.4794  -5.0520   8.1858   0.0000   0.0000  -5.0520   8.1858  ?   ?    18.615   8.4794 0.000000 8.479438 
1 1 1   14    5   33 o   35.106   9.9222   15.267   8.5623  -9.0264   22.840   19.240   9.2358   32.050   14.424   39.202   9.9829 -7.151756 17.54137 
1 1 1   14    5   34 o  157.140   3.2430  291.507   11.995  265.483   29.483  296.668   13.130  148.388   8.4768  158.481   3.5201 -10.09283 9.178578 
1 1 1   14    5   35 o   67.108   5.1063   53.791   8.0048   89.920   24.539   49.489   8.4681   84.215   12.782   64.242   5.6581 19.97268 13.97791 
1 1 1   14    5   36 o   55.115   5.9218   36.679   7.5614   55.766   25.133   34.780   7.9288   64.018   16.556   53.532   6.4209 10.48623 17.75780 
1 1 1   14    5   37 o   47.531   9.9871   28.870   10.818   0.0000   0.0000   28.870   10.818  ?   ?    47.531   9.9871 0.000000 9.987107 
1 1 1   14    5   38 o   79.679   6.3981   77.050   11.898   0.0000   0.0000   77.050   11.898  ?   ?    79.679   6.3981 0.000000 6.398135 
1 1 1   14    5   39 f   51.961   13.419   37.242   16.525   0.0000   0.0000   37.242   16.525  ?   ?    51.961   13.419 0.000000 13.41876 
1 1 1   14    5   40 o   28.358   10.047   9.4333   8.3935   0.0000   0.0000   9.4333   8.3935  ?   ?    28.358   10.047 0.000000 10.04701 
1 1 1   14    5   41 o   54.326   6.4204   36.583   8.0509   0.0000   0.0000   36.583   8.0509  ?   ?    54.326   6.4204 0.000000 6.420421 
1 1 1   14    5   42 o   27.705   8.5705   9.8805   6.1584   0.0000   0.0000   9.8805   6.1584  ?   ?    27.705   8.5705 0.000000 8.570527 
1 1 1   14    5   43 o   55.591   5.2499   37.911   6.7877   0.0000   0.0000   37.911   6.7877  ?   ?    55.591   5.2499 0.000000 5.249855 
1 1 1   14    5   44 o   13.528   5.9326  -0.5711   3.6206   0.0000   0.0000  -0.5711   3.6206  ?   ?    13.528   5.9326 0.000000 5.932643 
1 1 1   14    5   45 o   41.693   4.2996   21.240   4.1587   18.621   11.907   21.604   4.4382   35.706   11.996   41.955   4.5684 -6.248444 12.83667 
1 1 1   14    6    0 o  132.547   4.6450  207.650   14.451  207.650   14.451  207.650   14.451  132.547   4.6450  132.547   4.6450 0.000000 0.000000 
1 1 1   14    6    1 o  193.445   3.0791  440.842   14.020  434.732   19.763  447.032   19.890  191.999   4.3734  194.699   4.3405 -2.700302 6.161647 
1 1 1   14    6    2 o  127.790   3.3210  192.414   9.9889  185.987   13.916  199.245   14.346  125.561   4.7089  129.961   4.6901 -4.399696 6.646123 
1 1 1   14    6    3 o   99.302   3.8026  116.230   8.8875  102.416   12.337  131.132   12.814   92.953   5.6662  105.405   5.1650 -12.45145 7.666982 
1 1 1   14    6    4 o   88.356   4.0791   92.042   8.4830   96.291   11.729   87.381   12.284   90.133   5.5559   85.776   6.1245 4.356888 8.269127 
1 1 1   14    6    5 o  370.719   3.8893  1620.05   33.936  1621.16   48.031  1618.93   47.955  370.539   5.5073  370.285   5.5024 0.2535706 7.785065 
1 1 1   14    6    6 o   60.632   6.2411   43.903   8.7794   39.142   10.421   55.545   16.296   56.927   7.9981   67.500   10.607 -10.57294 13.28468 
1 1 1   14    6    7 o  280.345   3.3522  926.065   22.119  941.990   31.738  911.024   30.844  282.566   4.7721  277.891   4.7158 4.674988 6.709076 
1 1 1   14    6    8 o  129.585   3.6783  197.913   11.219  203.504   17.768  194.206   14.468  131.260   5.7511  128.299   4.7911 2.961807 7.485266 
1 1 1   14    6    9 o  242.726   3.6547  694.377   20.879  703.414   35.175  689.460   25.944  243.971   6.1256  241.765   4.5593 2.206741 7.636140 
1 1 1   14    6   10 o  175.619   3.5615  363.479   14.721  388.122   18.519  321.177   24.264  181.412   4.3373  164.838   6.2540 16.57339 7.610806 
1 1 1   14    6   11 o   88.837   4.5153   93.331   9.4101  101.493   11.218   73.947   17.287   92.583   5.1685   78.295   9.5806 14.28798 10.88584 
1 1 1   14    6   12 o  131.684   3.2618  204.324   10.110  210.853   14.033  197.279   14.577  133.700   4.4594  129.302   4.7898 4.398193 6.544335 
1 1 1   14    6   13 o  114.590   4.2590  154.860   11.487  163.704   21.551  151.350   13.576  117.258   7.8541  113.231   5.0940 4.026672 9.361397 
1 1 1   14    6   14 o   45.156   9.2406   25.112   9.4901   42.361   18.672   19.104   11.020   58.191   13.836   39.505   11.288 18.68613 17.85630 
1 1 1   14    6   15 o  116.086   5.4772  159.185   14.965  149.735   22.405  166.797   20.109  111.967   8.5669  118.445   7.2479 -6.478600 11.22158 
1 1 1   14    6   16 o   79.491   7.1931   75.462   13.312   84.029   20.236   68.926   17.676   83.263   10.563   75.359   10.230 7.903946 14.70482 
1 1 1   14    6   17 o   89.347   6.7310   95.049   14.051   94.945   21.624   95.125   18.485   88.549   10.585   88.990   8.9468 -0.4406357 13.85954 
1 1 1   14    6   18 o  114.943   3.6984  155.788   10.006  175.219   23.039  151.271   11.108  121.186   8.1244  113.235   4.1677 7.950447 9.131043 
1 1 1   14    6   19 f  210.709   3.1913  523.294   15.827  521.242   34.007  523.861   17.882  209.713   6.8897  210.779   3.6044 -1.066772 7.775560 
1 1 1   14    6   20 o   71.921   5.1336   61.430   8.6331   73.211   20.676   58.943   9.5009   77.231   11.745   70.354   5.7890 6.877014 13.09390 
1 1 1   14    6   21 o   70.372   5.2310   58.853   8.6022   54.515   20.193   59.814   9.5081   65.992   13.457   70.876   5.7492 -4.884247 14.63366 
1 1 1   14    6   22 o  199.001   3.2009  466.820   14.992  432.971   31.365  476.844   17.068  191.054   6.9749  201.081   3.6064 -10.02647 7.852138 
1 1 1   14    6   23 o   90.983   4.3126   97.714   9.2351  116.531   22.560   93.926   10.122   98.252   9.8899   89.035   4.8484 9.216370 11.01440 
1 1 1   14    6   24 o  100.637   4.0418  119.507   9.5737   84.480   22.335  127.390   10.596   83.028   11.758  103.883   4.3338 -20.85459 12.53132 
1 1 1   14    6   25 o  126.251   3.5847  187.970   10.652  179.963   24.902  189.764   11.785  122.619   8.6845  126.824   3.9480 -4.204712 9.539714 
1 1 1   14    6   26 o   75.544   6.1065   67.996   10.765   55.179   22.173   71.948   12.313   66.131   14.633   77.611   6.8095 -11.47973 16.13988 
1 1 1   14    6   27 o  111.741   3.8024  147.290   10.000  157.540   24.723  145.285   10.935  114.540   9.2495  110.950   4.1874 3.590530 10.15322 
1 1 1   14    6   28 o  130.286   3.5657  200.200   10.934  204.079   26.497  199.404   12.004  130.566   8.6715  129.997   3.9233 0.5689850 9.517709 
1 1 1   14    6   29 o   77.934   4.8189   72.056   8.7959   87.983   23.953   69.574   9.4566   84.444   12.423   76.512   5.2836 7.932465 13.49958 
1 1 1   14    6   30 o   47.702   7.9048   27.817   8.5644   0.0000   0.0000   27.817   8.5644  ?   ?    47.702   7.9048 0.000000 7.904831 
1 1 1   14    6   31 o   54.774   8.2200   36.625   10.270   0.0000   0.0000   36.625   10.270  ?   ?    54.774   8.2200 0.000000 8.219971 
1 1 1   14    6   32 o   94.379   4.6392  105.448   10.305  124.997   25.496  101.630   11.267  100.890   10.911   92.442   5.1994 8.447197 12.08624 
1 1 1   14    6   33 o  150.478   3.2557  267.398   11.531  286.661   30.453  264.174   12.459  154.088   8.4287  149.521   3.5402 4.566315 9.141991 
1 1 1   14    6   34 o   53.290   6.0991   34.321   7.5122   30.719   23.868   34.717   7.9145   49.420   16.981   53.528   6.4094 -4.108265 18.15028 
1 1 1   14    6   35 o  171.212   3.1611  346.554   12.738  384.567   32.859  339.831   13.819  178.277   7.8308  169.465   3.4646 8.812683 8.563022 
1 1 1   14    6   36 o   53.271   6.6626   34.700   8.1711   63.464   23.476   30.735   8.7161   68.278   15.017   49.778   7.6870 18.50020 16.86965 
1 1 1   14    6   37 o   42.804   7.7614   23.028   7.5313 -16.2204   24.057   27.293   7.9299   29.616   13.854   46.795   7.4497 -17.17898 15.72953 
1 1 1   14    6   38 o   16.635   7.4226  -1.9506   5.9096 -21.5440   23.074  -0.5752   6.1135   27.330   13.017   17.865   7.7749 9.464621 15.16204 
1 1 1   14    6   39 o   28.007   8.3945   10.002   5.9706  -3.4706   23.200   10.958   6.1787   31.706   14.378   29.192   8.4857 2.513718 16.69504 
1 1 1   14    6   40 o   28.450   8.7525   10.427   6.4328   14.683   25.451   10.137   6.6487   38.293   16.248   28.159   8.9340 10.13401 18.54209 
1 1 1   14    6   41 o   30.993   8.0003   12.600   5.8757 -34.8461   26.145   15.124   6.0300   25.892   12.686   34.070   7.7007 -8.178654 14.84040 
1 1 1   14    6   42 o   52.892   5.1817   34.379   6.3679   28.803   27.827   34.687   6.5415   42.628   17.443   53.076   5.3075 -10.44811 18.23240 
1 1 1   14    6   43 o   23.905   8.2284   7.0614   5.6056   25.047   27.198   6.2635   5.7286   40.226   16.917   23.073   8.2868 17.15307 18.83745 
1 1 1   14    6   44 o   58.083   9.5338   46.236   12.581   0.0000   0.0000   46.236   12.581  ?   ?    58.083   9.5338 0.000000 9.533782 
1 1 1   14    7    0 o   89.729   5.7806   96.027   12.092   96.027   12.092   96.027   12.092   89.729   5.7806   89.729   5.7806 0.000000 0.000000 
1 1 1   14    7    1 f   31.536   9.3447   11.997   7.4302   23.519   10.503   0.4521   10.513   43.557   10.390   24.670   10.454 18.88749 14.73891 
1 1 1   14    7    2 o  198.641   3.0935  464.907   14.463  487.968   20.924  443.810   20.014  203.388   4.3710  193.966   4.3839 9.422287 6.190600 
1 1 1   14    7    3 o  125.832   3.3849  186.600   10.025  177.829   13.617  196.981   14.814  122.757   4.7128  129.186   4.8720 -6.429337 6.778420 
1 1 1   14    7    4 o  183.885   3.1268  398.413   13.533  387.268   18.550  411.096   19.787  181.192   4.3496  186.667   4.5037 -5.475174 6.261155 
1 1 1   14    7    5 f  178.594   3.1439  375.824   13.215  361.494   18.170  391.916   19.255  175.051   4.4101  182.261   4.4886 -7.209259 6.292562 
1 1 1   14    7    6 f  226.703   4.3554  606.268   23.240  585.958   31.096  631.964   34.977  222.647   5.9340  231.134   6.4295 -8.486755 8.749290 
1 1 1   14    7    7 o   65.230   6.8330   50.911   10.335   40.254   12.960   69.526   17.128   57.329   9.9668   75.790   9.8337 -18.46181 14.00139 
1 1 1   14    7    8 o   90.848   5.2237   97.787   11.123  100.504   14.285   93.604   17.725   91.917   6.6479   88.354   8.6338 3.563217 10.89667 
1 1 1   14    7    9 o   65.582   11.328   52.854   16.854   0.0000   0.0000   52.854   16.854  ?   ?    65.582   11.328 0.000000 11.32799 
1 1 1   14    7   10 o   81.440   4.3473   78.469   8.3029   89.859   11.438   65.781   12.072   87.023   5.6143   74.202   6.9946 12.82086 8.969073 
1 1 1   14    7   11 o  296.089   4.0383  1033.98   28.143  1052.95   50.612  1025.49   33.860  298.077   7.2140  294.722   4.8813 3.354736 8.710260 
1 1 1   14    7   12 o   53.697   8.1171   34.989   9.9387   36.209   18.995   34.529   11.663   53.788   14.621   53.022   9.7028 0.7662582 17.54724 
1 1 1   14    7   13 o   61.661   7.0779   45.641   10.086   43.225   19.263   46.553   11.838   58.643   14.124   62.055   8.3143 -3.412327 16.38973 
1 1 1   14    7   14 o  125.965   4.1490  187.205   12.301  186.380   23.007  187.535   14.556  125.039   7.8574  126.012   4.9078 -0.9733582 9.264208 
1 1 1   14    7   15 o  105.732   3.8422  131.860   9.5616  155.851   23.022  126.859   10.511  114.113   8.6356  103.678   4.3074 10.43520 9.650253 
1 1 1   14    7   16 o  123.244   3.5939  179.122   10.425  198.070   23.690  174.572   11.610  128.867   7.8480  121.634   4.0552 7.232132 8.833801 
1 1 1   14    7   17 o  128.848   3.5458  195.786   10.753  230.948   25.304  188.036   11.879  139.181   7.7553  126.237   3.9981 12.94479 8.725243 
1 1 1   14    7   18 o  257.868   3.3274  784.038   20.195  811.601   43.412  776.425   22.814  261.494   7.0535  256.542   3.7784 4.951599 8.001746 
1 1 1   14    7   19 o   99.625   4.7936  117.277   11.240  111.294   22.089  119.368   13.057   95.931   9.9268  100.289   5.5533 -4.358566 11.37457 
1 1 1   14    7   20 o  124.297   4.2695  182.412   12.491  164.064   23.655  189.506   14.708  116.981   8.6528  126.621   4.9353 -9.639854 9.961285 
1 1 1   14    7   21 o  297.717   4.0921  1046.26   28.675  1027.53   50.423  1055.20   34.860  294.079   7.2848  298.777   4.9572 -4.697723 8.811461 
1 1 1   14    7   22 o   65.277   5.5622   50.787   8.4644   46.314   20.536   51.703   9.2902   60.418   14.603   65.790   6.0680 -5.371601 15.81353 
1 1 1   14    7   23 f  161.671   3.2554  308.178   12.388  324.517   28.516  304.377   13.753  165.266   7.3309  160.633   3.6376 4.632874 8.183764 
1 1 1   14    7   24 o   52.448   6.8101   33.171   8.2083   59.709   21.759   28.768   8.8631   68.922   13.893   48.543   8.0387 20.37942 16.05102 
1 1 1   14    7   25 o   92.687   4.1942  101.420   9.1500  113.644   22.777   99.067   9.9917   96.882   10.139   91.455   4.6572 5.427002 11.15711 
1 1 1   14    7   26 o  181.672   3.8364  389.472   16.404  363.935   30.367  399.996   19.494  174.975   7.3735  184.016   4.5008 -9.040955 8.638651 
1 1 1   14    7   27 o   95.281   4.0919  107.189   9.1764   85.852   22.919  111.263   10.014   83.460   12.013   97.051   4.3840 -13.59113 12.78836 
1 1 1   14    7   28 o  178.385   3.5606  375.498   14.949   0.0000   0.0000  375.498   14.949  ?   ?   178.385   3.5606 0.000000 3.560555 
1 1 1   14    7   29 o  195.167   3.5853  449.630   16.469   0.0000   0.0000  449.630   16.469  ?   ?   195.167   3.5853 0.000000 3.585283 
1 1 1   14    7   30 o  174.488   4.5323  360.314   18.613  354.006   31.254  363.781   23.171  172.043   7.7182  175.062   5.6235 -3.018845 9.549583 
1 1 1   14    7   31 o  138.715   3.8330  227.503   12.514  252.575   27.826  221.146   14.011  144.745   8.2015  136.671   4.3557 8.073181 9.286407 
1 1 1   14    7   32 o  133.438   3.8185  210.686   11.993  213.594   27.627  210.010   13.312  132.498   8.9108  133.138   4.2482 -0.6403351 9.871658 
1 1 1   14    7   33 o  112.993   3.9325  151.271   10.458  187.042   26.040  144.391   11.420  123.591   9.0139  110.300   4.3989 13.29092 10.02997 
1 1 1   14    7   34 o   53.047   6.4048   34.280   7.8348   80.827   22.887   28.101   8.3386   78.829   12.772   47.582   7.7095 31.24673 14.91886 
1 1 1   14    7   35 o   82.403   3.9903   80.702   7.7393   77.790   23.226   81.065   8.2084   76.367   13.411   82.430   4.2452 -6.063263 14.06717 
1 1 1   14    7   36 o   60.839   5.0021   44.646   7.0993   51.143   24.744   44.063   7.4109   58.793   16.950   60.358   5.2694 -1.564724 17.75041 
1 1 1   14    7   37 o   46.837   5.9922   27.013   6.4542   32.499   23.367   26.560   6.7155   47.140   16.757   46.322   6.3248 0.8181229 17.91071 
1 1 1   14    7   38 o   33.914   7.5469   14.817   5.8688   61.135   24.954   12.105   6.0382   62.568   16.652   30.504   8.2232 32.06393 18.57157 
1 1 1   14    7   39 o   35.565   7.2753   16.292   5.8847   11.098   24.478   16.611   6.0626   36.116   15.637   35.862   7.4270 0.2545242 17.31121 
1 1 1   14    7   40 o   42.183   6.9157   22.712   6.6283   42.725   26.388   21.364   6.8478   49.142   17.768   40.651   7.4308 8.490608 19.25917 
1 1 1   14    7   41 o   38.692   6.8697   19.271   6.0269   19.653   25.826   19.249   6.1981   38.164   16.285   38.567   7.0892 -0.4030533 17.76107 
1 1 1   14    7   42 o   27.849   8.4522   10.405   6.0253   0.0000   0.0000   10.405   6.0253  ?   ?    27.849   8.4522 0.000000 8.452178 
1 1 1   14    7   43 o   19.993   8.1075   3.1805   5.9460   30.569   26.240   1.6981   6.1048   40.507   16.793   18.945   7.9935 21.56161 18.59863 
1 1 1   14    8    0 o   68.485   7.6676   57.357   11.962   57.357   11.962   57.357   11.962   68.485   7.6676   68.485   7.6676 0.000000 0.000000 
1 1 1   14    8    1 o   70.925   5.1402   59.737   8.5224   60.695   11.968   58.751   12.139   71.182   7.2443   69.980   7.4861 1.201996 10.41740 
1 1 1   14    8    2 o  182.599   3.1767  392.971   13.653  403.920   19.572  382.594   19.054  184.988   4.4952  180.038   4.4965 4.949829 6.358142 
1 1 1   14    8    3 o   80.665   5.0779   77.168   9.5917   72.069   14.807   80.854   12.590   77.441   8.2509   82.372   6.5479 -4.931046 10.53343 
1 1 1   14    8    4 o  178.230   3.5646  374.540   14.953  355.226   23.826  387.092   19.207  173.297   5.8413  181.089   4.5064 -7.791748 7.377592 
1 1 1   14    8    5 o  105.351   4.4105  130.997   10.936  129.302   13.075  134.942   19.953  104.462   5.3359  106.272   8.0363 -1.810326 9.646398 
1 1 1   14    8    6 o  196.004   3.6455  453.027   16.818  454.840   20.602  449.405   29.117  196.298   4.4590  194.820   6.3498 1.478119 7.759054 
1 1 1   14    8    7 o  164.305   3.1917  318.202   12.343  308.537   16.787  329.577   18.211  161.675   4.4114  167.072   4.6312 -5.396210 6.395950 
1 1 1   14    8    8 o  136.001   4.9270  218.502   15.771   0.0000   0.0000  218.502   15.771  ?   ?   136.001   4.9270 0.000000 4.926951 
1 1 1   14    8    9 o  257.513   3.8845  782.280   23.544  767.654   41.526  789.209   28.582  254.423   6.9346  258.506   4.6975 -4.082764 8.375895 
1 1 1   14    8   10 o  226.373   3.8002  604.499   20.248  565.154   35.004  624.283   24.822  218.311   6.8122  229.923   4.5867 -11.61241 8.212478 
1 1 1   14    8   11 o   19.533   9.0069  -7.4313   9.6216   6.4580   18.686 -12.4427   11.224   35.163   14.330   19.687   9.2881 15.47604 17.07675 
1 1 1   14    8   12 o  178.561   3.2137  375.902   13.506  374.376   28.932  376.327   15.272  177.617   6.9208  178.617   3.6328 -1.000702 7.816289 
1 1 1   14    8   13 o  234.262   3.2552  647.068   17.949  628.298   36.992  652.848   20.527  230.091   6.8307  235.239   3.7073 -5.147675 7.771939 
1 1 1   14    8   14 f  144.536   3.9342  246.559   13.384  248.083   25.487  245.979   15.726  144.238   7.5336  144.286   4.6309 -0.4722595E-01 8.843065 
1 1 1   14    8   15 o  127.526   3.5223  191.844   10.572  175.921   23.677  195.810   11.816  121.179   8.3523  128.803   3.8976 -7.624245 9.216973 
1 1 1   14    8   16 o  126.707   3.5126  189.394   10.475  171.732   23.213  193.911   11.739  119.720   8.2889  128.173   3.8911 -8.453224 9.156837 
1 1 1   14    8   17 o  135.118   3.3814  215.346   10.754  231.732   24.480  211.427   11.971  139.352   7.4911  133.844   3.7999 5.508041 8.399758 
1 1 1   14    8   18 o  134.645   3.4100  213.853   10.807  200.293   24.082  217.272   12.092  129.401   7.9453  135.680   3.7866 -6.278839 8.801476 
1 1 1   14    8   19 o   35.437   9.2505   15.585   7.7982   8.0241   19.296   17.061   8.5254   36.240   14.637   37.048   9.6727 -0.8079567 17.54438 
1 1 1   14    8   20 o   40.007   8.6074   19.832   7.8646   41.736   19.474   15.563   8.5968   57.267   14.448   35.497   9.9105 21.77010 17.52067 
1 1 1   14    8   21 o   25.182   9.8539   4.6430   8.4797   0.0000   0.0000   4.6430   8.4797  ?   ?    25.182   9.8539 0.000000 9.853919 
1 1 1   14    8   22 o   95.198   4.0838  107.006   9.1504  131.356   22.557  102.210   10.011  104.369   9.2794   93.001   4.5735 11.36842 10.34527 
1 1 1   14    8   23 o   39.814   8.6787   19.651   7.9032   5.7765   20.144   22.175   8.5921   35.785   14.764   42.304   8.9106 -6.518757 17.24492 
1 1 1   14    8   24 o  175.959   3.8062  365.457   15.764  369.041   29.767  364.060   18.583  176.150   7.1798  175.519   4.4983 0.6308136 8.472544 
1 1 1   14    8   25 o  167.206   3.9002  330.103   15.349  309.806   28.431  338.453   18.235  161.273   7.4899  169.202   4.5788 -7.929367 8.778668 
1 1 1   14    8   26 o  163.465   4.5750  315.989   17.602   0.0000   0.0000  315.989   17.602  ?   ?   163.465   4.5750 0.000000 4.575039 
1 1 1   14    8   27 o  123.605   3.8054  180.467   11.071   0.0000   0.0000  180.467   11.071  ?   ?   123.605   3.8054 0.000000 3.805398 
1 1 1   14    8   28 o  131.774   3.9221  205.261   12.164  206.224   26.076  204.993   13.753  130.748   8.5200  131.605   4.4398 -0.8578949 9.607402 
1 1 1   14    8   29 o   82.445   5.7452   81.249   11.079   97.335   22.341   76.003   12.758   88.608   10.945   79.454   6.8904 9.154884 12.93303 
1 1 1   14    8   30 o   37.309   9.2346   17.565   8.0657   29.604   21.158   15.518   8.7246   48.260   15.987   35.170   10.042 13.09004 18.87908 
1 1 1   14    8   31 o  151.716   3.2542  272.171   11.621  283.235   29.005  270.056   12.683  152.708   8.0988  151.053   3.5673 1.654343 8.849621 
1 1 1   14    8   32 o   69.889   5.3350   58.670   8.7096   47.692   21.976   60.716   9.4865   58.897   15.603   70.997   5.7257 -12.10011 16.62083 
1 1 1   14    8   33 o   29.787   9.1555   11.075   7.0406   4.7279   21.037   11.876   7.4715   34.304   14.669   30.771   9.4270 3.532194 17.43718 
1 1 1   14    8   34 o   75.635   4.4726   68.546   7.9268   45.712   22.843   71.672   8.4520   55.974   16.329   77.286   4.6683 -21.31140 16.98305 
1 1 1   14    8   35 o   69.625   4.4733   58.272   7.2919   99.459   23.916   54.051   7.6565   86.037   12.148   66.906   4.8960 19.13101 13.09752 
1 1 1   14    8   36 o   69.774   4.4056   58.647   7.1979  101.926   25.498   54.899   7.5031   85.387   13.106   67.367   4.7627 18.02017 13.94430 
1 1 1   14    8   37 o   58.253   4.9192   41.339   6.6816   34.258   24.040   41.931   6.9557   46.105   16.914   58.601   5.0937 -12.49556 17.66469 
1 1 1   14    8   38 o   68.827   4.3564   57.375   7.0207   55.914   25.158   57.498   7.3112   56.700   17.285   68.818   4.5393 -12.11730 17.87108 
1 1 1   14    8   39 o   24.397   8.3770   7.4247   5.8081   7.4714   24.072   7.4218   5.9849   33.387   14.933   24.474   8.4978 8.913202 17.18143 
1 1 1   14    8   40 o   25.035   8.6545   7.9770   6.2044   17.007   24.767   7.3723   6.4088   36.059   15.671   24.477   8.7677 11.58225 17.95662 
1 1 1   14    8   41 o   33.231   7.7489   14.899   5.9494   13.020   26.002   15.003   6.1115   34.243   15.402   33.265   7.9196 0.9778519 17.31899 
1 1 1   14    8   42 o   46.197   6.2165   27.434   6.5878   0.0000   0.0000   27.434   6.5878  ?   ?    46.197   6.2165 0.000000 6.216474 
1 1 1   14    9    0 o   20.044   12.995  -0.7026   14.550  -0.7026   14.550  -0.7026   14.550   20.044   12.995   20.044   12.995 0.000000 0.000000 
1 1 1   14    9    1 o  126.154   4.2301  187.923   12.560  208.508   20.305  175.165   15.986  132.579   6.5070  121.645   5.5834 10.93493 8.574085 
1 1 1   14    9    2 o   63.095   7.4489   47.977   10.849   67.781   12.819  -1.9945   20.363   75.163   7.3400   32.734   14.217 42.42898 16.00038 
1 1 1   14    9    3 o  235.573   3.8539  654.928   21.369  656.812   26.153  651.145   37.061  235.746   4.7134  234.217   6.7229 1.529373 8.210575 
1 1 1   14    9    4 o  200.883   3.9204  476.307   18.536  525.409   35.952  458.528   21.633  210.231   7.2658  196.978   4.6661 13.25296 8.635077 
1 1 1   14    9    5 o  299.592   4.1516  1059.83   29.275  1044.73   51.719  1066.95   35.512  296.365   7.4144  300.363   5.0232 -3.998230 8.955778 
1 1 1   14    9    6 o  204.496   4.8128  494.395   23.165  513.906   35.949  480.540   30.293  207.861   7.3479  201.258   6.3950 6.602570 9.741009 
1 1 1   14    9    7 o  302.552   4.1506  1081.00   29.557  1045.85   50.902  1098.88   36.304  296.522   7.2935  304.787   5.0607 -8.264679 8.877263 
1 1 1   14    9    8 o  287.785   3.9622  977.812   26.838   0.0000   0.0000  977.812   26.838  ?   ?   287.785   3.9622 0.000000 3.962192 
1 1 1   14    9    9 o   92.527   4.3769  101.158   9.5319   60.336   22.386  110.198   10.535   68.992   14.257   96.550   4.6358 -27.55754 14.99204 
1 1 1   14    9   10 o  113.373   3.7600  151.723   10.033  190.635   24.614  143.969   10.987  126.074   8.3421  110.394   4.2287 15.67997 9.352671 
1 1 1   14    9   11 o  136.938   3.4175  221.244   11.015  242.097   25.481  216.452   12.215  142.328   7.6343  135.402   3.8328 6.925369 8.542423 
1 1 1   14    9   12 o   31.375   9.6562   11.840   7.8289   10.935   19.614   12.011   8.5386   37.830   14.930   31.834   10.127 5.996096 18.04034 
1 1 1   14    9   13 o  210.890   3.1824  524.593   15.797  504.593   33.206  530.443   17.959  205.979   6.8494  211.995   3.5992 -6.016541 7.737443 
1 1 1   14    9   14 o   86.467   4.3762   88.595   8.8772   96.742   20.991   86.820   9.7963   89.078   10.195   85.521   4.8871 3.556580 11.30611 
1 1 1   14    9   15 o   81.097   4.6128   78.024   8.7684   54.936   20.416   83.246   9.7095   65.830   13.625   83.726   4.9491 -17.89626 14.49643 
1 1 1   14    9   16 o   62.465   5.7824   46.659   8.4050   40.662   19.455   48.035   9.3195   56.371   14.561   63.287   6.3419 -6.916122 15.88196 
1 1 1   14    9   17 o  110.295   3.7204  143.620   9.6582  130.751   21.834  146.751   10.769  104.068   9.0026  111.452   4.1053 -7.383858 9.894446 
1 1 1   14    9   18 o  102.028   3.9182  122.936   9.4092  137.764   21.568  119.450   10.457  106.956   8.6416  100.524   4.4196 6.432343 9.706146 
1 1 1   14    9   19 o   49.726   6.8457   29.942   7.7997   31.043   18.804   29.713   8.5719   49.718   14.897   49.370   7.6222 0.3485146 16.73335 
1 1 1   14    9   20 o   66.057   5.2872   52.001   8.1514   32.914   19.537   56.024   8.9694   51.080   15.157   68.529   5.6101 -17.44902 16.16164 
1 1 1   14    9   21 o  113.638   3.6227  152.429   9.6895  125.175   21.961  159.018   10.797  101.737   9.2730  116.034   3.9535 -14.29694 10.08060 
1 1 1   14    9   22 o   52.464   6.3184   33.156   7.6451   56.139   19.429   28.946   8.3160   66.762   12.831   48.729   7.4905 18.03328 14.85716 
1 1 1   14    9   23 o  114.346   3.5602  154.358   9.5818  150.984   23.134  155.057   10.527  111.849   8.8602  114.568   3.9039 -2.718925 9.682108 
1 1 1   14    9   24 o   67.481   5.5799   54.393   8.7829   0.0000   0.0000   54.393   8.7829  ?   ?    67.481   5.5799 0.000000 5.579857 
1 1 1   14    9   25 o   56.675   7.5878   39.081   9.8676   0.0000   0.0000   39.081   9.8676  ?   ?    56.675   7.5878 0.000000 7.587752 
1 1 1   14    9   26 o   50.905   15.426   33.421   20.080   33.421   20.080   0.0000   0.0000   50.905   15.426  ?   ?  0.000000 15.42562 
1 1 1   14    9   27 o   94.868   5.4063  107.399   12.022   89.552   21.820  115.177   14.405   84.643   11.230   98.023   6.2767 -13.38049 12.86497 
1 1 1   14    9   28 o   44.673   7.0472   24.526   7.1641   13.385   20.362   26.100   7.6534   38.628   15.222   46.046   7.3058 -7.417770 16.88479 
1 1 1   14    9   29 o   69.186   4.6201   57.169   7.4801   41.847   21.210   59.345   7.9938   55.447   15.597   70.444   4.8508 -14.99663 16.33415 
1 1 1   14    9   30 o  126.317   3.3377  188.968   9.9233  257.653   26.476  177.742   10.703  145.301   7.7700  122.416   3.7149 22.88569 8.612336 
1 1 1   14    9   31 o  108.327   4.5427  140.012   11.582  120.777   23.201  146.397   13.367   97.493   10.265  110.559   5.1369 -13.06599 11.47868 
1 1 1   14    9   32 o   68.547   6.4700   57.563   10.315   83.044   22.675   50.914   11.583   78.552   12.698   63.830   7.8771 14.72153 14.94241 
1 1 1   14    9   33 o   32.164   10.784   13.195   9.6216  -0.5822   20.847   16.924   10.846   31.185   13.926   35.699   11.420 -4.514437 18.00942 
1 1 1   14    9   34 o   59.327   7.4475   44.443   10.170   22.215   21.653   50.735   11.520   40.442   15.768   63.167   7.9228 -22.72497 17.64666 
1 1 1   14    9   35 o   50.572   5.8279   31.727   6.8101   28.394   22.382   32.067   7.1491   42.754   16.194   50.720   6.1117 -7.965454 17.30859 
1 1 1   14    9   36 o   21.193   8.3128   4.1216   6.0457   41.963   23.939   1.5437   6.2482   48.685   16.990   19.226   8.0980 29.45942 18.82143 
1 1 1   14    9   37 o   45.035   6.4478   25.846   6.6395   22.557   23.592   26.129   6.9191   38.312   15.906   45.143   6.7166 -6.831562 17.26638 
1 1 1   14    9   38 o   33.450   11.282   16.374   10.532   39.392   24.175   10.982   11.701   45.019   16.878   29.493   11.566 15.52574 20.46026 
1 1 1   14    9   39 o   36.273   11.310   20.072   10.700   6.7567   24.703   23.147   11.872   31.689   14.545   38.465   11.900 -6.776175 18.79288 
1 1 1   14    9   40 o   28.425   12.188   8.6184   14.593  -5.0379   24.455   16.171   18.186   28.119   13.395   32.810   13.818 -4.691101 19.24454 
1 1 1   14    9   41 o   24.706   10.601   5.2327   11.054  -2.3556   24.825   7.1093   12.345   28.241   13.465   26.354   11.253 1.887278 17.54795 
1 1 1   14   10    0 o   46.042   19.184   35.662   20.765   35.662   20.765   35.662   20.765   46.042   19.184   46.042   19.184 0.000000 0.000000 
1 1 1   14   10    1 o   48.175   12.734   29.439   14.658   24.340   22.029   33.490   19.636   46.150   16.285   51.335   15.186 -5.185600 22.26678 
1 1 1   14   10    2 f  185.150   3.9253  404.997   17.106  453.446   33.721  388.210   19.849  194.967   7.3484  181.129   4.6560 13.83751 8.699286 
1 1 1   14   10    3 o   87.198   7.1363   91.217   14.518   93.553   24.382   89.933   18.071   86.760   12.283   86.083   9.0547 0.6763535 15.25972 
1 1 1   14   10    4 o  150.373   3.9454  267.163   13.964  267.261   28.815  267.133   15.963  149.197   8.2374  150.273   4.5134 -1.075562 9.392839 
1 1 1   14   10    5 o  107.854   4.0779  137.480   10.352  160.326   25.740  133.072   11.306  114.996   9.5978  106.059   4.5293 8.937996 10.61288 
1 1 1   14   10    6 o  111.064   4.5784  145.952   11.968  164.187   25.342  140.717   13.578  116.467   9.3229  108.955   5.2947 7.512100 10.72153 
1 1 1   14   10    7 o  276.463   3.4431  902.258   22.405  819.485   43.156  932.797   26.214  262.218   6.9926  280.962   3.9640 -18.74442 8.038006 
1 1 1   14   10    8 o   80.181   5.3395   76.556   10.019   0.0000   0.0000   76.556   10.019  ?   ?    80.181   5.3395 0.000000 5.339522 
1 1 1   14   10    9 o  107.202   3.8986  135.788   9.8368  132.900   22.442  136.475   10.944  104.729   9.1975  107.423   4.3285 -2.693665 10.16513 
1 1 1   14   10   10 o   31.355   9.8235   11.795   8.0619   40.362   19.272   5.7361   8.8758   55.983   14.507   26.351   10.145 29.63117 17.70281 
1 1 1   14   10   11 o  124.186   3.5382  182.098   10.342  199.805   23.343  177.774   11.536  129.059   7.7199  122.646   3.9962 6.413231 8.692959 
1 1 1   14   10   12 o  116.916   3.6522  161.439   10.050  151.005   21.978  164.197   11.301  111.927   8.4043  117.859   4.0738 -5.932594 9.339573 
1 1 1   14   10   13 o   75.417   4.7663   67.605   8.4170   59.348   20.045   69.373   9.2743   68.515   12.903   76.331   5.1931 -7.815979 13.90917 
1 1 1   14   10   14 f   38.399   8.8104   18.393   7.7937   0.3175   19.337   21.899   8.5161   32.579   14.001   41.938   8.9027 -9.359150 16.59204 
1 1 1   14   10   15 o   43.424   7.9568   23.237   7.8327   4.5205   19.139   27.003   8.5846   34.251   14.282   46.869   8.0733 -12.61798 16.40631 
1 1 1   14   10   16 o   55.514   6.1117   37.050   7.8534   66.170   19.506   31.417   8.5794   72.852   11.778   50.800   7.3923 22.05239 13.90558 
1 1 1   14   10   17 o   67.988   5.1259   55.077   8.1423   59.427   19.625   54.173   8.9488   68.687   12.604   67.326   5.7008 1.360733 13.83304 
1 1 1   14   10   18 o   34.702   9.0573   15.010   7.4767   3.4927   18.437   17.277   8.1795   33.247   13.952   37.173   9.3557 -3.926540 16.79861 
1 1 1   14   10   19 o   21.955   8.9444   2.3482   7.2769   11.193   18.447   0.7183   7.9191   37.024   14.521   21.570   9.1027 15.45460 17.13827 
1 1 1   14   10   20 o  103.619   3.7752  126.866   9.2071   96.161   21.048  134.132   10.239   88.532   10.293  106.508   4.0843 -17.97588 11.07361 
1 1 1   14   10   21 o  101.585   3.9060  122.000   9.3391   76.851   21.133  132.957   10.411   78.427   11.815  106.015   4.1723 -27.58776 12.53010 
1 1 1   14   10   22 o   22.198   9.5840  -0.6199   9.1431   0.0000   0.0000  -0.6199   9.1431  ?   ?    22.198   9.5840 0.000000 9.583993 
1 1 1   14   10   23 o   46.953   10.678   27.985   11.534   0.0000   0.0000   27.985   11.534  ?   ?    46.953   10.678 0.000000 10.67823 
1 1 1   14   10   24 o   63.072   5.9971   47.886   8.7957   42.708   19.584   49.195   9.8444   56.861   14.568   63.774   6.6566 -6.912373 16.01656 
1 1 1   14   10   25 o   24.628   9.0663   6.0371   6.9152   20.005   19.433   4.0120   7.3995   41.721   15.223   23.282   9.1759 18.43882 17.77425 
1 1 1   14   10   26 o   45.782   6.8626   25.765   7.1670   21.870   19.713   26.359   7.6935   42.618   15.365   46.187   7.3214 -3.568951 17.02000 
1 1 1   14   10   27 o   19.342   8.1687   0.7491   6.3854 -30.2434   19.323   4.5485   6.7655   22.960   11.175   22.967   8.8530 -0.6687164E-02 14.25653 
1 1 1   14   10   28 o   53.374   5.6960   34.604   7.0452   46.553   19.900   32.892   7.5330   57.907   14.603   51.842   6.3034 6.065857 15.90563 
1 1 1   14   10   29 o   69.086   4.5714   57.308   7.3913   55.288   20.425   57.612   7.9287   62.936   14.134   69.168   4.9020 -6.231537 14.95977 
1 1 1   14   10   30 o   40.438   7.1944   20.648   6.5966   56.253   19.931   16.268   6.9906   63.125   13.800   35.400   8.4977 27.72424 16.20635 
1 1 1   14   10   31 o   58.925   4.9580   42.175   6.8124   34.487   20.485   43.131   7.2235   47.562   15.729   59.498   5.2107 -11.93666 16.56971 
1 1 1   14   10   32 o   49.350   8.7901   32.001   9.8356   45.920   20.881   28.033   11.150   53.825   15.586   45.051   10.678 8.773949 18.89326 
1 1 1   14   10   33 o   47.627   9.2002   30.520   9.9400   54.947   21.996   24.252   11.143   57.870   15.735   41.172   11.201 16.69814 19.31424 
1 1 1   14   10   34 o   34.577   10.928   17.148   9.9545   3.5242   21.607   20.819   11.216   30.870   13.948   37.600   11.555 -6.730238 18.11275 
1 1 1   14   10   35 o   30.326   11.806   12.050   12.124  -1.9836   22.241   17.983   14.461   28.976   13.476   34.586   13.036 -5.610153 18.74976 
1 1 1   14   10   36 o   20.354   9.3023  -2.7893   9.9550   19.782   23.068  -7.9550   11.036   35.514   15.278   19.407   9.1723 16.10710 17.82009 
1 1 1   14   10   37 o   34.155   11.191   18.051   10.378   34.701   23.602   14.059   11.556   40.699   16.276   30.825   11.645 9.874327 20.01266 
1 1 1   14   10   38 o   24.008   10.262   4.7968   10.287  -1.4641   23.738   6.2442   11.414   28.054   13.316   25.440   10.840 2.614750 17.17045 
1 1 1   14   10   39 o   26.441   10.832   9.0003   10.748   12.610   23.984   8.0933   12.023   30.911   14.242   26.350   11.173 4.560753 18.10150 
1 1 1   14   10   40 o   35.498   13.262   24.407   14.902   30.138   24.698   21.126   18.687   35.304   15.489   32.802   13.921 2.502266 20.82500 
1 1 1   14   11    0 o   27.222   13.855   12.958   11.142   12.958   11.142   12.958   11.142   27.222   13.855   27.222   13.855 0.000000 0.000000 
1 1 1   14   11    1 o   35.071   10.910   15.013   9.9639   14.909   18.545   15.055   11.814   38.966   14.745   35.766   11.950 3.200336 18.97915 
1 1 1   14   11    2 o   29.143   10.758   8.3901   9.7464   10.769   18.740   7.5081   11.411   36.831   14.575   29.767   11.491 7.063240 18.56004 
1 1 1   14   11    3 o   70.832   8.2790   61.072   13.542   71.872   19.855   51.678   18.517   75.854   11.480   63.648   12.804 12.20596 17.19708 
1 1 1   14   11    4 o  166.756   3.8209  328.747   14.996  323.238   27.147  331.167   17.991  164.468   7.0128  167.204   4.5715 -2.736267 8.371207 
1 1 1   14   11    5 o   87.971   5.1951   92.157   10.709   99.956   20.500   89.230   12.559   90.329   9.7997   86.337   6.2220 3.991737 11.60801 
1 1 1   14   11    6 o   43.270   9.6398   23.519   9.5661   29.883   19.277   21.440   11.019   48.539   15.188   41.187   11.111 7.352543 18.81787 
1 1 1   14   11    7 o  158.480   3.8476  296.944   14.352  302.250   27.020  294.859   16.939  158.968   7.2216  157.775   4.5614 1.192169 8.541543 
1 1 1   14   11    8 o   85.442   6.2207   87.390   12.424   0.0000   0.0000   87.390   12.424  ?   ?    85.442   6.2207 0.000000 6.220744 
1 1 1   14   11    9 o   32.162   10.655   12.102   9.3983   25.456   18.496   7.4549   10.912   45.469   14.942   29.338   11.260 16.13077 18.70957 
1 1 1   14   11   10 o   69.440   5.2432   57.545   8.5064   62.720   19.873   56.384   9.4123   70.437   12.442   68.608   5.8857 1.829361 13.76368 
1 1 1   14   11   11 o  153.466   3.2622  278.072   11.783  247.031   24.759  287.163   13.398  143.518   7.3543  155.890   3.6516 -12.37265 8.210919 
1 1 1   14   11   12 o   49.908   6.9445   30.289   7.9364   39.474   18.796   28.296   8.7551   55.185   14.340   47.949   8.0425 7.235817 16.44144 
1 1 1   14   11   13 o   23.086   9.1605   3.5878   7.4214  -4.2487   18.026   5.1871   8.1436   29.559   13.089   25.158   9.7086 4.400999 16.29648 
1 1 1   14   11   14 o   93.767   4.0332  103.996   8.9012   86.663   19.895  108.334   9.9530   83.876   10.294   95.654   4.4208 -11.77834 11.20277 
1 1 1   14   11   15 o   25.323   9.3734   6.1733   7.4098   11.727   18.103   5.0556   8.1213   36.931   14.413   25.017   9.6838 11.91437 17.36377 
1 1 1   14   11   16 o  105.115   3.8205  130.653   9.4522  124.477   21.021  132.218   10.582  101.173   8.9187  105.682   4.2543 -4.508995 9.881396 
1 1 1   14   11   17 o   34.039   9.2595   14.496   7.6153   6.7553   18.192   16.140   8.3854   34.351   14.085   35.857   9.7007 -1.506935 17.10230 
1 1 1   14   11   18 o   18.117   8.3103  -5.4603   8.0445   9.1564   18.294  -8.9642   8.9570   35.553   14.290   17.865   8.3874 17.68785 16.56938 
1 1 1   14   11   19 o   41.616   9.7991   21.930   9.4394   0.0000   0.0000   21.930   9.4394  ?   ?    41.616   9.7991 0.000000 9.799111 
1 1 1   14   11   20 o   46.382   8.9165   26.952   9.3804   0.0000   0.0000   26.952   9.3804  ?   ?    46.382   8.9165 0.000000 8.916491 
1 1 1   14   11   21 o   56.442   6.6635   38.743   8.6816   40.622   18.965   38.245   9.7648   55.177   14.437   55.797   7.6358 -0.6196747 16.33165 
1 1 1   14   11   22 o   66.839   5.6333   53.776   8.7795   56.579   19.175   53.032   9.8755   65.742   12.852   66.152   6.4237 -0.4095688 14.36830 
1 1 1   14   11   23 o   18.577   8.1073  -0.9404   6.6885 -28.3925   17.839   3.5500   7.2148   22.046   10.731   22.585   9.0100 -0.5389500 14.01225 
1 1 1   14   11   24 o   46.922   6.6305   27.110   7.1187   18.351   18.564   28.620   7.7079   39.592   14.800   48.113   7.0128 -8.520580 16.37779 
1 1 1   14   11   25 o   35.606   8.2979   16.239   6.8254   38.969   18.402   12.613   7.3496   52.741   14.413   31.430   9.2890 21.31052 17.14727 
1 1 1   14   11   26 o   81.805   4.0377   79.812   7.7744   82.349   20.427   79.382   8.4071   79.061   11.299   81.369   4.4061 -2.308701 12.12740 
1 1 1   14   11   27 f   28.807   8.9420   10.593   6.6974  -4.9634   18.507   12.937   7.1843   28.086   12.777   31.507   9.1478 -3.420788 15.71384 
1 1 1   14   11   28 o   67.448   6.2648   56.222   9.8317   61.740   19.794   54.414   11.328   65.761   13.246   65.706   7.4569 0.5447388E-01 15.20101 
1 1 1   14   11   29 o   40.534   9.7684   22.364   9.2097   5.1438   18.902   27.724   10.546   31.170   13.615   44.991   10.195 -13.82040 17.00947 
1 1 1   14   11   30 o   74.457   5.7711   68.697   10.035  121.344   21.578   54.169   11.335   94.932   9.7983   64.914   7.5604 30.01780 12.37606 
1 1 1   14   11   31 f   19.791   8.9775  -2.6329   9.0543   5.8200   19.330  -5.0088   10.248   30.500   13.527   20.004   9.2490 10.49604 16.38696 
1 1 1   14   11   32 o   59.839   7.3153   46.749   10.089   59.890   20.889   42.752   11.521   59.188   14.981   55.775   9.0894 3.412193 17.52282 
1 1 1   14   11   33 o   23.572   9.9387   4.3619   9.4272   15.480   20.024   1.1960   10.685   33.081   14.233   22.754   10.076 10.32734 17.43901 
1 1 1   14   11   34 o   25.777   10.477   7.6993   9.9555   38.260   21.612  -0.5324   11.216   42.662   15.965   22.119   10.017 20.54234 18.84717 
1 1 1   14   11   35 o   16.879   8.1725 -11.4307   9.9873 -13.0447   21.650 -10.9944   11.257   24.548   11.920   18.238   8.7923 6.310286 14.81182 
1 1 1   14   11   36 o   50.289   9.5570   37.601   10.898   17.789   23.387   43.097   12.318   31.933   14.462   53.134   10.220 -21.20115 17.70907 
1 1 1   14   11   37 o   17.643   8.4259  -7.3848   9.8054  -9.0551   12.758  -4.9742   15.326   19.610   9.4300   22.392   10.649 -2.782433 14.22430 
1 1 1   14   11   38 o   23.195   9.6047   6.5505   8.5692  -2.4786   11.882   16.336   12.370   20.761   9.7192   30.096   11.863 -9.335514 15.33614 
1 1 1   14   12    0 o   17.281   11.146  -0.0181   10.521  -0.0181   10.521  -0.0181   10.521   17.281   11.146   17.281   11.146 0.000000 0.000000 
1 1 1   14   12    1 o   98.318   4.0055  114.424   9.2691  112.271   13.068  116.605   13.150   96.924   5.7540   98.802   5.6785 -1.878448 8.084133 
1 1 1   14   12    2 o   46.189   7.6787   26.284   8.0546   22.222   11.426   30.298   11.357   41.776   11.333   48.986   10.182 -7.210247 15.23493 
1 1 1   14   12    3 o   52.790   6.6048   33.809   8.0268   50.057   11.450   18.110   11.255   64.086   7.7486   38.080   11.551 26.00602 13.90918 
1 1 1   14   12    4 o   72.878   4.9819   63.358   8.4943   48.402   11.842   79.207   12.191   62.874   8.1974   81.184   6.4325 -18.31023 10.41994 
1 1 1   14   12    5 o   98.109   3.9692  113.930   9.1655  117.590   12.592  109.805   13.366   99.286   5.4089   95.795   5.9577 3.491196 8.046783 
1 1 1   14   12    6 o  146.632   3.8825  254.436   13.400  240.602   24.031  260.678   16.142  141.449   7.2424  148.248   4.6261 -6.798141 8.593826 
1 1 1   14   12    7 o   79.735   5.4929   76.002   10.246   63.561   18.976   81.121   12.172   70.887   11.787   82.181   6.3420 -11.29389 13.38513 
1 1 1   14   12    8 o   69.308   7.2542   58.230   11.658   0.0000   0.0000   58.230   11.658  ?   ?    69.308   7.2542 0.000000 7.254175 
1 1 1   14   12    9 o   69.005   5.9757   57.201   9.6096   35.839   17.868   65.894   11.398   52.316   14.164   73.936   6.6200 -21.62022 15.63446 
1 1 1   14   12   10 o   95.838   4.7461  109.028   10.706   76.738   20.073  121.866   12.656   78.199   11.228  101.071   5.3392 -22.87264 12.43281 
1 1 1   14   12   11 o   63.900   6.4700   49.316   9.5967   48.859   18.871   49.475   11.146   61.246   13.458   63.705   7.5823 -2.458488 15.44700 
1 1 1   14   12   12 o   27.313   9.4709   8.3194   7.4330   0.4457   17.532   10.045   8.2071   30.777   13.280   29.473   9.9594 1.304010 16.59944 
1 1 1   14   12   13 o   28.634   10.380   8.6049   9.0149   11.263   17.599   7.6593   10.497   36.013   14.165   28.972   11.062 7.040869 17.97209 
1 1 1   14   12   14 o  122.956   5.0523  179.902   14.621  166.621   21.588  191.157   19.873  117.169   7.8739  126.041   6.7233 -8.871941 10.35377 
1 1 1   14   12   15 o   66.773   10.511   56.243   15.973   0.0000   0.0000   56.243   15.973  ?   ?    66.773   10.511 0.000000 10.51070 
1 1 1   14   12   16 o   34.606   10.812   14.938   9.7734   0.0000   0.0000   14.938   9.7734  ?   ?    34.606   10.812 0.000000 10.81189 
1 1 1   14   12   17 o   67.364   6.7094   55.174   10.496   0.0000   0.0000   55.174   10.496  ?   ?    67.364   6.7094 0.000000 6.709424 
1 1 1   14   12   18 o   33.143   9.9412   13.892   8.3712   6.1732   17.932   16.043   9.4659   33.112   13.818   35.444   10.558 -2.331924 17.38942 
1 1 1   14   12   19 f   54.897   6.8465   37.021   8.6541   61.788   17.776   29.327   9.9075   69.033   11.334   47.996   9.1034 21.03685 14.53712 
1 1 1   14   12   20 o   72.199   4.5203   62.449   7.6428   82.558   18.366   58.237   8.4051   80.583   9.8910   69.521   5.1737 11.06285 11.16242 
1 1 1   14   12   21 o   40.143   7.6188   20.389   6.9351   30.315   16.886   18.375   7.6063   46.586   14.152   37.722   8.7385 8.864082 16.63232 
1 1 1   14   12   22 f   37.962   7.8218   18.424   6.7563   9.9983   17.357   19.929   7.3348   33.712   13.783   39.391   8.1788 -5.678623 16.02699 
1 1 1   14   12   23 f   77.960   4.4000   73.078   8.0407   61.550   19.452   75.453   8.8305   66.482   12.896   79.077   4.7668 -12.59505 13.74925 
1 1 1   14   12   24 o   28.550   10.356   9.6942   8.9740  -0.0477   18.079   12.879   10.337   29.137   12.993   31.777   11.161 -2.640013 17.12825 
1 1 1   14   12   25 o   41.645   9.6486   23.475   9.2721   14.554   18.743   26.366   10.669   35.303   14.365   43.716   10.501 -8.413548 17.79405 
1 1 1   14   12   26 o   22.366   9.5008   2.2460   8.7188 -11.6304   18.387   6.2713   9.9030   25.041   11.837   25.998   10.491 -0.9573402 15.81664 
1 1 1   14   12   27 o   31.529   10.528   13.829   9.1693  -0.3066   19.260   17.972   10.427   28.474   12.984   35.221   11.190 -6.746710 17.14049 
1 1 1   14   12   28 o   20.600   9.1894  -0.7183   9.0522  -5.9479   19.168   0.7828   10.269   26.261   12.310   22.500   9.9254 3.760471 15.81313 
1 1 1   14   12   29 o   36.700   10.465   20.099   9.4812   47.420   20.311   12.487   10.721   50.325   15.564   29.804   11.227 20.52120 19.19055 
1 1 1   14   12   30 o   59.644   7.5096   47.639   10.308   9.2909   20.558   60.519   11.915   30.278   13.650   67.107   7.6816 -36.82924 15.66290 
1 1 1   14   12   31 o   25.135   10.248   7.4928   9.5607  -3.1265   20.343   10.503   10.831   26.071   12.361   27.591   11.029 -1.520491 16.56566 
1 1 1   14   12   32 o   38.650   10.925   24.273   10.379   31.388   21.222   22.036   11.899   37.191   15.227   35.573   11.992 1.618103 19.38247 
1 1 1   14   12   33 o   22.425   9.2988   5.4366   8.0477   21.044   11.127 -11.6807   11.653   34.639   11.597   18.021   8.7493 16.61797 14.52747 
1 1 1   14   12   34 o   30.682   10.051   15.417   8.3724   13.395   12.318   17.154   11.415   28.268   11.590   30.878   11.593 -2.609900 16.39323 
1 1 1   14   12   35 o   22.216   9.4048   5.5907   8.4959  -0.6852   12.025   11.846   12.005   21.172   9.8673   26.849   11.262 -5.677023 14.97356 
1 1 1   14   12   36 o   20.494   9.4583   0.4850   10.644  -9.2271   21.099   3.8004   12.327   22.688   11.172   22.655   10.353 0.3314972E-01 15.23125 
1 1 1   14   13    0 o   91.097   5.9913   99.261   12.719   99.261   12.719   99.261   12.719   91.097   5.9913   91.097   5.9913 0.000000 0.000000 
1 1 1   14   13    1 o   85.119   4.3351   86.276   8.6562   95.309   12.189   77.084   12.296   89.059   5.8471   79.819   6.6042 9.240425 8.820684 
1 1 1   14   13    2 f   32.553   9.2837   13.354   7.4611   3.0925   10.473   23.930   10.632   25.696   10.627   43.098   10.563 -17.40280 14.98417 
1 1 1   14   13    3 o  107.613   3.7620  137.250   9.5285  113.604   13.110  163.724   13.872   97.287   5.7511  117.210   5.0286 -19.92322 7.639498 
1 1 1   14   13    4 o  113.503   3.6056  152.609   9.6324  146.789   13.283  159.064   13.988  110.959   5.0863  115.488   5.1462 -4.528465 7.235595 
1 1 1   14   13    5 o   30.861   9.4560   11.816   7.5171   16.356   10.530   7.0979   10.734   36.035   11.217   28.583   11.114 7.452690 15.79044 
1 1 1   14   13    6 o  124.218   3.4870  182.743   10.195  167.085   14.011  200.363   14.863  118.374   5.0286  129.681   4.8694 -11.30629 6.999907 
1 1 1   14   13    7 o   58.214   5.9133   41.019   7.9897   36.557   11.045   45.918   11.572   53.939   9.0180   60.858   8.2947 -6.918953 12.25266 
1 1 1   14   13    8 o   95.097   4.5188  107.619   10.114   97.139   16.034  114.546   13.035   89.106   7.7213   97.635   5.6972 -8.528687 9.595645 
1 1 1   14   13    9 o   66.656   5.1420   53.372   8.0047   48.657   11.285   58.146   11.356   62.795   7.8034   68.980   7.0959 -6.185753 10.54728 
1 1 1   14   13   10 o   32.620   8.8867   13.541   7.0083   22.381   9.6813   3.8087   10.158   41.616   10.007   25.720   10.533 15.89557 14.52885 
1 1 1   14   13   11 o   17.143   8.2434 -13.4894   9.7470  -2.0959   17.537 -18.5821   11.725   29.178   12.916   18.075   8.7755 11.10323 15.61483 
1 1 1   14   13   12 o   97.935   6.9991  117.020   16.027   0.0000   0.0000  117.020   16.027  ?   ?    97.935   6.9991 0.000000 6.999071 
1 1 1   14   13   13 o   73.154   6.6645   65.408   11.349   0.0000   0.0000   65.408   11.349  ?   ?    73.154   6.6645 0.000000 6.664528 
1 1 1   14   13   14 o  107.784   4.2502  138.554   10.782  118.300   20.059  146.784   12.787   97.125   8.8728  110.694   4.9078 -13.56921 10.13968 
1 1 1   14   13   15 o   44.262   8.6661   25.143   8.7050   25.314   18.481   25.094   9.8682   43.082   14.934   43.769   9.8206 -0.6873894 17.87395 
1 1 1   14   13   16 o  102.161   4.4030  124.878   10.587  110.188   20.830  129.994   12.293   92.702   9.6901  103.975   5.0234 -11.27342 10.91477 
1 1 1   14   13   17 o   61.779   6.1139   46.897   8.7734   34.197   18.323   50.675   9.9935   48.304   14.757   63.958   6.7400 -15.65471 16.22335 
1 1 1   14   13   18 o   77.003   4.3956   71.380   7.9335   51.276   18.793   75.740   8.7515   59.657   13.676   79.194   4.7165 -19.53624 14.46664 
1 1 1   14   13   19 o   31.055   8.7225   12.705   6.6384   23.452   16.543   10.642   7.2475   40.391   14.122   28.777   9.3481 11.61386 16.93600 
1 1 1   14   13   20 o   30.191   10.275   11.868   8.7353   10.980   16.462   12.215   10.306   32.604   13.387   30.932   11.114 1.672058 17.39959 
1 1 1   14   13   21 f   25.281   9.9575   6.3736   8.7086   13.194   16.651   3.8053   10.217   33.404   13.560   24.669   10.371 8.735168 17.07150 
1 1 1   14   13   22 o   23.594   9.7304   4.2852   8.7448  -7.7838   17.565   8.2623   10.083   25.269   11.826   27.297   10.726 -2.027576 15.96578 
1 1 1   14   13   23 o   71.648   5.8517   64.318   9.7820   43.411   18.708   72.184   11.476   50.569   14.785   75.375   6.5331 -24.80648 16.16385 
1 1 1   14   13   24 o   64.597   6.3095   53.255   9.4704   45.133   19.224   55.858   10.883   50.256   15.063   65.437   7.1841 -15.18103 16.68822 
1 1 1   14   13   25 o   25.463   9.9831   7.8553   8.7162  -9.3209   18.242   12.937   9.9222   24.169   11.529   29.834   10.879 -5.664705 15.85097 
1 1 1   14   13   26 o   27.377   10.293   10.546   9.0034   10.268   18.651   10.630   10.280   29.729   13.231   27.707   10.848 2.021589 17.10977 
1 1 1   14   13   27 o   22.156   9.5397   3.6117   9.0086   28.768   18.847  -3.8375   10.256   37.067   14.633   19.569   9.1176 17.49866 17.24114 
1 1 1   14   13   28 o   20.573   8.7630   3.2686   7.4542  -0.1622   10.607   6.6165   10.478   21.105   9.6285   24.423   10.396 -3.318647 14.16986 
1 1 1   14   13   29 o   46.095   7.4340   29.730   7.7910   39.422   10.877   19.519   11.165   50.887   9.4290   32.939   11.596 17.94767 14.94592 
1 1 1   14   13   30 o   36.992   9.4796   21.736   8.2913   15.498   11.646   28.148   11.807   29.274   11.520   39.009   11.830 -9.734846 16.51248 
1 1 1   14   13   31 o   15.185   7.3498  -8.2651   8.0605  -4.1469   11.418 -12.3558   11.380   19.418   9.2223   17.101   8.3770 2.317257 12.45892 
1 1 1   14   13   32 o   20.621   8.9564   4.1303   8.0809   21.582   11.634 -12.1392   11.233   32.407   11.785   16.840   8.2639 15.56713 14.39382 
1 1 1   14   13   33 o   17.381   8.1256  -1.9732   8.2558  -4.6803   11.849   0.5809   11.509   18.976   9.1157   20.476   9.5796 -1.499941 13.22364 
1 1 1   14   13   34 o   26.402   10.076   13.122   8.7060   13.514   12.106   12.703   12.529   25.784   11.080   25.335   11.075 0.4496555 15.66590 
1 1 1   14   14    0 o   47.197   15.916   34.240   15.809   34.240   15.809   34.240   15.809   47.197   15.916   47.197   15.916 0.000000 0.000000 
1 1 1   14   14    1 o   13.429   9.2964  -8.0847   10.073  -8.0847   10.073  -8.0847   10.073   13.429   9.2964   13.429   9.2964 0.000000 0.000000 
1 1 1   14   14    2 o   99.034   5.4957  117.031   12.720  117.031   12.720  117.031   12.720   99.034   5.4957   99.034   5.4957 0.000000 0.000000 
1 1 1   14   14    3 o   40.748   13.102   25.179   11.090   25.179   11.090   25.179   11.090   40.748   13.102   40.748   13.102 0.000000 0.000000 
1 1 1   14   14    4 o   12.386   8.7545 -12.5783   10.380 -12.5783   10.380 -12.5783   10.380   12.386   8.7545   12.386   8.7545 0.000000 0.000000 
1 1 1   14   14    5 o   23.711   12.938   9.6290   10.261   9.6290   10.261   9.6290   10.261   23.711   12.938   23.711   12.938 0.000000 0.000000 
1 1 1   14   14    6 o   54.214   9.4274   38.022   10.940   38.022   10.940   38.022   10.940   54.214   9.4274   54.214   9.4274 0.000000 0.000000 
1 1 1   14   14    7 o   90.222   7.6649   98.856   16.006   98.856   16.006   98.856   16.006   90.222   7.6649   90.222   7.6649 0.000000 0.000000 
1 1 1   14   14    8 o  104.366   7.0668  131.150   17.176  131.150   17.176  131.150   17.176  104.366   7.0668  104.366   7.0668 0.000000 0.000000 
1 1 1   14   14    9 o   47.636   13.383   33.026   12.989   33.026   12.989   33.026   12.989   47.636   13.383   47.636   13.383 0.000000 0.000000 
1 1 1   14   14   10 o   52.407   9.2226   35.665   10.324   35.665   10.324   35.665   10.324   52.407   9.2226   52.407   9.2226 0.000000 0.000000 
1 1 1   14   14   11 o   15.971   10.439  -0.8376   9.6628  -0.8376   9.6628  -0.8376   9.6628   15.971   10.439   15.971   10.439 0.000000 0.000000 
1 1 1   14   14   12 o   15.002   9.9282  -1.8910   9.1685  -1.8910   9.1685  -1.8910   9.1685   15.002   9.9282   15.002   9.9282 0.000000 0.000000 
1 1 1   14   14   13 o   95.035   5.3516  108.124   11.884  108.124   11.884  108.124   11.884   95.035   5.3516   95.035   5.3516 0.000000 0.000000 
1 1 1   14   14   14 o   56.414   8.2184   40.434   10.236   40.434   10.236   40.434   10.236   56.414   8.2184   56.414   8.2184 0.000000 0.000000 
1 1 1   14   14   15 o  139.623   4.5316  231.706   14.857  231.706   14.857  231.706   14.857  139.623   4.5316  139.623   4.5316 0.000000 0.000000 
1 1 1   14   14   16 o   49.393   9.7664   32.660   10.093   32.660   10.093   32.660   10.093   49.393   9.7664   49.393   9.7664 0.000000 0.000000 
1 1 1   14   14   17 o   72.924   11.834   70.386   18.708   70.386   18.708   70.386   18.708   72.924   11.834   72.924   11.834 0.000000 0.000000 
1 1 1   14   14   18 o   48.495   17.332   39.775   18.063   39.775   18.063   39.775   18.063   48.495   17.332   48.495   17.332 0.000000 0.000000 
1 1 1   14   14   19 o   34.516   17.205   23.827   16.988   23.827   16.988   23.827   16.988   34.516   17.205   34.516   17.205 0.000000 0.000000 
1 1 1   14   14   20 o   34.174   17.043   23.727   16.674   23.727   16.674   23.727   16.674   34.174   17.043   34.174   17.043 0.000000 0.000000 
1 1 1   14   14   21 f   46.992   17.698   39.905   18.316   39.905   18.316   39.905   18.316   46.992   17.698   46.992   17.698 0.000000 0.000000 
1 1 1   14   14   22 o   57.299   16.303   52.857   19.050   52.857   19.050   52.857   19.050   57.299   16.303   57.299   16.303 0.000000 0.000000 
1 1 1   14   14   23 o   15.101   10.794 -21.2777   17.455 -21.2777   17.455 -21.2777   17.455   15.101   10.794   15.101   10.794 0.000000 0.000000 
1 1 1   14   14   24 o   36.344   18.095   30.294   18.782   30.294   18.782   30.294   18.782   36.344   18.095   36.344   18.095 0.000000 0.000000 
1 1 1   14   14   25 o   20.658   12.268   7.9814   10.391   7.9814   10.391   7.9814   10.391   20.658   12.268   20.658   12.268 0.000000 0.000000 
1 1 1   14   14   26 o   65.602   8.1407   56.823   12.049   56.823   12.049   56.823   12.049   65.602   8.1407   65.602   8.1407 0.000000 0.000000 
1 1 1   14   14   27 o   32.684   14.459   22.216   11.713   22.216   11.713   22.216   11.713   32.684   14.459   32.684   14.459 0.000000 0.000000 
1 1 1   14   14   28 o   50.519   11.447   39.026   11.869   39.026   11.869   39.026   11.869   50.519   11.447   50.519   11.447 0.000000 0.000000 
1 1 1   14   14   29 o   18.737   11.918   6.1050   11.516   6.1050   11.516   6.1050   11.516   18.737   11.918   18.737   11.918 0.000000 0.000000 
1 1 1   14   14   30 o   12.844   9.0998  -9.3002   11.437  -9.3002   11.437  -9.3002   11.437   12.844   9.0998   12.844   9.0998 0.000000 0.000000 
1 1 1   14   14   31 o   21.875   12.995   12.645   11.669   12.645   11.669   12.645   11.669   21.875   12.995   21.875   12.995 0.000000 0.000000 
1 1 1   15    0    1 o  199.610   4.5156  469.903   21.190  469.903   21.190  469.903   21.190  199.610   4.5156  199.610   4.5156 0.000000 0.000000 
1 1 1   15    0    2 o   94.960   5.9287  107.464   13.133  107.464   13.133  107.464   13.133   94.960   5.9287   94.960   5.9287 0.000000 0.000000 
1 1 1   15    0    3 o   51.468   10.495   34.870   11.246   34.870   11.246   34.870   11.246   51.468   10.495   51.468   10.495 0.000000 0.000000 
1 1 1   15    0    4 o   36.386   13.689   21.097   10.963   21.097   10.963   21.097   10.963   36.386   13.689   36.386   13.689 0.000000 0.000000 
1 1 1   15    0    5 f  190.393   4.4866  427.563   20.080  427.563   20.080  427.563   20.080  190.393   4.4866  190.393   4.4866 0.000000 0.000000 
1 1 1   15    0    6 o   73.644   7.0645   65.663   11.986   65.663   11.986   65.663   11.986   73.644   7.0645   73.644   7.0645 0.000000 0.000000 
1 1 1   15    0    7 f  191.982   4.5155  434.735   20.378  434.735   20.378  434.735   20.378  191.982   4.5155  191.982   4.5155 0.000000 0.000000 
1 1 1   15    0    8 o   13.752   9.9625 -34.7709   17.306 -34.7709   17.306 -34.7709   17.306   13.752   9.9625   13.752   9.9625 0.000000 0.000000 
1 1 1   15    0    9 o  190.094   6.4647  427.289   28.848  427.289   28.848  427.289   28.848  190.094   6.4647  190.094   6.4647 0.000000 0.000000 
1 1 1   15    0   10 o   82.303   6.3365   81.225   12.107   81.225   12.107   81.225   12.107   82.303   6.3365   82.303   6.3365 0.000000 0.000000 
1 1 1   15    0   11 o   61.643   8.2457   47.153   11.363   47.153   11.363   47.153   11.363   61.643   8.2457   61.643   8.2457 0.000000 0.000000 
1 1 1   15    0   12 o  135.469   6.3902  217.708   20.272  217.708   20.272  217.708   20.272  135.469   6.3902  135.469   6.3902 0.000000 0.000000 
1 1 1   15    0   13 o  185.867   5.9781  408.329   26.091  408.329   26.091  408.329   26.091  185.867   5.9781  185.867   5.9781 0.000000 0.000000 
1 1 1   15    0   14 o  105.492   5.3602  132.112   13.231  132.112   13.231  132.112   13.231  105.492   5.3602  105.492   5.3602 0.000000 0.000000 
1 1 1   15    0   15 o   29.062   13.759   14.661   10.675   14.661   10.675   14.661   10.675   29.062   13.759   29.062   13.759 0.000000 0.000000 
1 1 1   15    0   16 o  128.888   4.7099  196.456   14.245  196.456   14.245  196.456   14.245  128.888   4.7099  128.888   4.7099 0.000000 0.000000 
1 1 1   15    0   17 o   14.925   10.017  -3.9469   9.9129  -3.9469   9.9129  -3.9469   9.9129   14.925   10.017   14.925   10.017 0.000000 0.000000 
1 1 1   15    0   18 o  139.123   4.6438  228.771   15.168  228.771   15.168  228.771   15.168  139.123   4.6438  139.123   4.6438 0.000000 0.000000 
1 1 1   15    0   19 o  211.003   4.4622  525.187   22.139  525.187   22.139  525.187   22.139  211.003   4.4622  211.003   4.4622 0.000000 0.000000 
1 1 1   15    0   20 o  208.950   4.4376  515.065   21.802  515.065   21.802  515.065   21.802  208.950   4.4376  208.950   4.4376 0.000000 0.000000 
1 1 1   15    0   21 o   36.199   13.467   20.853   10.671   20.853   10.671   20.853   10.671   36.199   13.467   36.199   13.467 0.000000 0.000000 
1 1 1   15    0   22 f   11.605   8.2826 -15.0218   10.123 -15.0218   10.123 -15.0218   10.123   11.605   8.2826   11.605   8.2826 0.000000 0.000000 
1 1 1   15    0   23 o  234.138   4.5698  646.793   25.162  646.793   25.162  646.793   25.162  234.138   4.5698  234.138   4.5698 0.000000 0.000000 
1 1 1   15    0   24 o  132.185   4.7835  206.765   14.838  206.765   14.838  206.765   14.838  132.185   4.7835  132.185   4.7835 0.000000 0.000000 
1 1 1   15    0   25 o  166.343   4.4953  326.825   17.571  326.825   17.571  326.825   17.571  166.343   4.4953  166.343   4.4953 0.000000 0.000000 
1 1 1   15    0   26 o   72.374   6.7680   63.450   11.297   63.450   11.297   63.450   11.297   72.374   6.7680   72.374   6.7680 0.000000 0.000000 
1 1 1   15    0   27 o   21.035   12.046   6.7446   9.4364   6.7446   9.4364   6.7446   9.4364   21.035   12.046   21.035   12.046 0.000000 0.000000 
1 1 1   15    0   28 o  133.794   8.4282  214.406   26.300  214.406   26.300  214.406   26.300  133.794   8.4282  133.794   8.4282 0.000000 0.000000 
1 1 1   15    0   29 o   90.621   5.2070   97.839   11.022   97.839   11.022   97.839   11.022   90.621   5.2070   90.621   5.2070 0.000000 0.000000 
1 1 1   15    0   30 o   95.728   4.9131  108.969   11.003  108.969   11.003  108.969   11.003   95.728   4.9131   95.728   4.9131 0.000000 0.000000 
1 1 1   15    0   31 o   18.600   10.638   5.3207   7.3466   5.3207   7.3466   5.3207   7.3466   18.600   10.638   18.600   10.638 0.000000 0.000000 
1 1 1   15    0   32 o   66.531   5.6205   53.445   8.6568   53.445   8.6568   53.445   8.6568   66.531   5.6205   66.531   5.6205 0.000000 0.000000 
1 1 1   15    0   33 o   85.028   4.7733   86.251   9.4839   86.251   9.4839   86.251   9.4839   85.028   4.7733   85.028   4.7733 0.000000 0.000000 
1 1 1   15    0   34 o   64.855   15.902   59.830   21.023   59.830   21.023   59.830   21.023   64.855   15.902   64.855   15.902 0.000000 0.000000 
1 1 1   15    0   35 o   49.084   18.549   40.909   20.085   40.909   20.085   40.909   20.085   49.084   18.549   49.084   18.549 0.000000 0.000000 
1 1 1   15    0   36 o   29.897   12.933   15.743   9.3798   15.743   9.3798   15.743   9.3798   29.897   12.933   29.897   12.933 0.000000 0.000000 
1 1 1   15    0   37 f   49.603   10.271   33.583   10.582   33.583   10.582   33.583   10.582   49.603   10.271   49.603   10.271 0.000000 0.000000 
1 1 1   15    0   38 o   19.235   11.635   5.3199   9.6887   5.3199   9.6887   5.3199   9.6887   19.235   11.635   19.235   11.635 0.000000 0.000000 
1 1 1   15    0   39 o   63.383   7.5678   51.251   10.865   51.251   10.865   51.251   10.865   63.383   7.5678   63.383   7.5678 0.000000 0.000000 
1 1 1   15    0   40 o   49.876   10.039   34.870   10.446   34.870   10.446   34.870   10.446   49.876   10.039   49.876   10.039 0.000000 0.000000 
1 1 1   15    0   41 o   47.187   11.526   33.577   11.089   33.577   11.089   33.577   11.089   47.187   11.526   47.187   11.526 0.000000 0.000000 
1 1 1   15    0   42 o   45.255   14.231   35.687   13.313   35.687   13.313   35.687   13.313   45.255   14.231   45.255   14.231 0.000000 0.000000 
1 1 1   15    0   43 o   51.941   11.092   40.940   11.913   40.940   11.913   40.940   11.913   51.941   11.092   51.941   11.092 0.000000 0.000000 
1 1 1   15    0   44 o   36.894   14.198   27.763   11.676   27.763   11.676   27.763   11.676   36.894   14.198   36.894   14.198 0.000000 0.000000 
1 1 1   15    0   45 o   17.232   11.291   4.9554   11.410   4.9554   11.410   4.9554   11.410   17.232   11.291   17.232   11.291 0.000000 0.000000 
1 1 1   15    1    0 o   34.271   16.201   20.390   14.795   20.390   14.795   20.390   14.795   34.271   16.201   34.271   16.201 0.000000 0.000000 
1 1 1   15    1    1 o  162.868   4.4044  312.803   16.884  300.831   23.533  325.502   24.237  159.555   6.2664  165.975   6.2042 -6.420547 8.818130 
1 1 1   15    1    2 o  232.168   4.4684  635.669   24.417  634.723   34.281  636.644   34.787  231.759   6.2846  232.096   6.3680 -0.3376160 8.946921 
1 1 1   15    1    3 o  126.055   4.7004  187.432   13.946  173.760   19.329  202.279   20.142  121.028   6.8130  130.646   6.5711 -9.618568 9.465547 
1 1 1   15    1    4 o  122.785   4.7508  177.843   13.730  182.484   19.135  172.918   19.711  124.071   6.5759  120.711   6.9674 3.359932 9.580584 
1 1 1   15    1    5 o  242.349   3.7251  692.197   21.249  711.079   36.660  682.644   26.075  245.292   6.3499  240.578   4.6050 4.713882 7.843878 
1 1 1   15    1    6 o  245.192   3.7202  708.533   21.470  707.630   36.063  709.029   26.721  244.712   6.2612  245.181   4.6304 -0.4691620 7.787389 
1 1 1   15    1    7 o  118.155   4.0271  164.574   11.199  151.130   17.719  173.517   14.452  112.861   6.7005  121.263   5.0636 -8.402397 8.398633 
1 1 1   15    1    8 o  219.310   4.5105  567.229   23.283  595.263   33.045  539.593   32.810  224.443   6.2553  213.652   6.5245 10.79108 9.038707 
1 1 1   15    1    9 o   29.938   12.410   2.8851   14.326   0.0000   0.0000   2.8851   14.326  ?   ?    29.938   12.410 0.000000 12.40961 
1 1 1   15    1   10 o  227.138   3.6261  607.995   19.386  553.735   30.602  644.362   25.053  216.504   6.0054  233.739   4.5540 -17.23497 7.536810 
1 1 1   15    1   11 o  140.244   3.7116  231.805   12.251  243.864   20.078  224.651   15.464  143.681   5.9371  137.997   4.7611 5.683746 7.610332 
1 1 1   15    1   12 o   43.733   10.022   23.648   10.095   20.932   13.248   27.409   15.589   41.616   12.511   47.193   13.406 -5.577061 18.33709 
1 1 1   15    1   13 o  136.526   3.7672  219.695   12.105  220.445   19.373  219.215   15.505  136.593   6.0259  136.308   4.8329 0.2852020 7.724493 
1 1 1   15    1   14 o  177.373   3.5152  370.760   14.675  359.675   23.731  377.624   18.674  174.496   5.7780  178.934   4.4341 -4.438110 7.283277 
1 1 1   15    1   15 o   90.714   4.5637   97.319   9.7128  115.772   15.455   85.273   12.487   98.707   6.6919   84.698   6.3090 14.00871 9.197013 
1 1 1   15    1   16 o  100.685   4.2347  119.556   10.035  101.038   15.268  133.641   13.316   92.114   7.0969  106.385   5.3178 -14.27118 8.868195 
1 1 1   15    1   17 o  182.286   3.4721  391.625   14.897  358.783   23.174  414.751   19.447  174.262   5.6501  187.506   4.4064 -13.24377 7.165236 
1 1 1   15    1   18 o   48.807   7.4208   28.863   8.2562   33.269   12.512   25.464   10.988   51.879   10.605   45.306   10.508 6.572201 14.92916 
1 1 1   15    1   19 o  116.885   3.8555  161.106   10.607  164.307   16.669  158.929   13.749  117.715   6.0367  116.009   5.0355 1.705841 7.861182 
1 1 1   15    1   20 o  185.006   3.4623  403.491   15.076  432.260   25.351  387.748   18.753  191.218   5.6328  181.266   4.3955 9.952423 7.144862 
1 1 1   15    1   21 o  115.160   3.8111  156.409   10.330  165.808   15.830  149.439   13.633  118.414   5.6798  112.465   5.1501 5.949127 7.667007 
1 1 1   15    1   22 f  237.901   3.2117  667.107   17.983  696.960   26.199  640.509   24.729  242.967   4.5814  232.931   4.5106 10.03589 6.429213 
1 1 1   15    1   23 o  199.747   3.1470  470.271   14.796  486.049   21.125  455.080   20.729  202.917   4.4231  196.338   4.4856 6.579285 6.299590 
1 1 1   15    1   24 o   24.957   9.3175   5.6449   7.3529   0.2059   9.9693   12.133   10.888   23.857   10.147   33.260   11.467 -9.402973 15.31207 
1 1 1   15    1   25 o   26.456   9.2807   7.3915   7.1472   5.8045   9.6473   9.3222   10.641   27.282   10.556   30.828   11.262 -3.545496 15.43573 
1 1 1   15    1   26 o  123.378   3.4146  179.460   9.9158  188.236   13.926  170.435   14.122  126.259   4.6862  120.113   4.9953 6.145958 6.849346 
1 1 1   15    1   27 f   21.508   8.7413   2.2080   6.9290   4.2452   9.2322  -0.4196   10.485   25.713   10.213   24.098   10.332 1.615597 14.52741 
1 1 1   15    1   28 f   99.741   7.0535  118.576   16.452  129.919   24.415  109.142   22.266  103.758   10.127   95.023   10.111 8.734749 14.31003 
1 1 1   15    1   29 o   41.742   9.1812   21.589   8.7751   47.104   22.216   16.872   9.5518   60.900   15.469   37.032   10.484 23.86774 18.68718 
1 1 1   15    1   30 o  141.403   4.2491  236.089   14.142  236.089   14.142   0.0000   0.0000  141.403   4.2491  ?   ?  0.000000 4.249066 
1 1 1   15    1   31 o   94.668   3.3433  105.714   7.4496  122.530   10.371   87.786   10.708  101.840   4.3265   85.954   5.3191 15.88610 6.856455 
1 1 1   15    1   32 f   39.606   9.4043   19.589   8.6359   0.0000   0.0000   19.589   8.6359  ?   ?    39.606   9.4043 0.000000 9.404345 
1 1 1   15    1   33 o  125.790   3.9030  187.014   11.555  164.608   29.045  191.227   12.595  115.938   10.767  127.155   4.2085 -11.21748 11.56001 
1 1 1   15    1   34 o   14.921   6.7048  -2.2887   4.9136 -28.7997   21.624  -0.8453   5.0456   25.656   12.322   16.201   7.0567 9.455624 14.19954 
1 1 1   15    1   35 o   42.687   5.0583   21.956   4.9833   18.396   21.590   22.156   5.1216   41.922   15.898   42.860   5.1823 -0.9374847 16.72164 
1 1 1   15    1   36 o   27.022   10.093   7.1539   8.6301   14.657   21.633   5.7338   9.4114   39.651   15.670   26.544   10.383 13.10759 18.79729 
1 1 1   15    1   37 o   57.384   7.2027   40.472   9.5138   80.690   21.987   31.208   10.553   78.773   12.258   49.539   9.3944 29.23446 15.44350 
1 1 1   15    1   38 o   35.602   8.6438   16.271   7.1704   28.985   10.144   3.5723   10.137   47.486   9.4084   25.403   10.477 22.08273 14.08110 
1 1 1   15    1   39 o   15.630   7.3321  -6.3942   6.8203 -16.1339   9.3591   4.6359   9.9598   15.758   7.6929   25.766   10.477 -10.00842 12.99788 
1 1 1   15    1   40 o   73.794   4.7418   65.700   8.1923   72.137   11.451   58.951   11.725   76.579   6.4122   68.702   7.3660 7.876923 9.765965 
1 1 1   15    1   41 o   37.615   8.5517   18.572   7.3998   20.320   10.378   16.765   10.554   38.488   10.940   35.211   11.265 3.276447 15.70285 
1 1 1   15    1   42 o   19.589   8.7672  -2.0531   8.3119  -2.8853   10.872  -0.8824   12.895   21.984   9.9171   24.740   11.007 -2.756128 14.81566 
1 1 1   15    1   43 o   40.465   8.7780   21.905   8.1198   24.480   11.723   19.530   11.257   41.246   11.594   37.011   11.610 4.235264 16.40759 
1 1 1   15    1   44 f   34.563   9.6117   16.547   8.1030   16.302   11.407   16.798   11.512   33.942   11.735   34.344   11.794 -0.4019470 16.63723 
1 1 1   15    1   45 o   25.211   9.8175   6.9684   8.3858  -7.7432   11.702   22.496   12.023   20.405   9.5822   38.611   11.980 -18.20597 15.34077 
1 1 1   15    2    0 o   26.093   14.576   10.898   13.374   10.898   13.374   10.898   13.374   26.093   14.576   26.093   14.576 0.000000 0.000000 
1 1 1   15    2    1 o  225.795   4.4104  601.243   23.439  574.773   31.976  631.981   34.458  220.551   6.1598  231.240   6.3312 -10.68912 8.833247 
1 1 1   15    2    2 o   25.037   10.284   2.4397   9.7181  -2.9060   13.639   7.9526   13.851   26.382   11.544   32.454   12.623 -6.071795 17.10538 
1 1 1   15    2    3 f   41.996   10.053   21.814   9.8052   15.396   13.872   28.223   13.862   37.542   12.943   47.694   12.276 -10.15158 17.83864 
1 1 1   15    2    4 f  190.324   4.2784  427.128   19.165  408.925   26.189  448.117   28.122  186.051   5.9805  194.743   6.1354 -8.692154 8.567955 
1 1 1   15    2    5 o  132.213   4.5941  206.181   14.296  225.488   20.237  186.945   20.199  138.135   6.2243  125.536   6.8624 12.59892 9.264683 
1 1 1   15    2    6 o  102.032   5.1551  123.176   12.340  137.293   17.322  108.631   17.583  107.521   6.8810   95.438   7.8987 12.08342 10.47560 
1 1 1   15    2    7 o  104.910   5.0493  129.878   12.468  126.105   16.684  134.650   18.764  103.022   6.9206  106.379   7.5429 -3.356331 10.23672 
1 1 1   15    2    8 o  163.516   4.3217  315.290   16.633  310.096   22.494  321.555   24.705  162.023   5.8986  164.939   6.3638 -2.915848 8.677100 
1 1 1   15    2    9 o  201.248   6.2486  478.640   29.598   0.0000   0.0000  478.640   29.598  ?   ?   201.248   6.2486 0.000000 6.248639 
1 1 1   15    2   10 o   75.826   9.3416   69.308   16.319   0.0000   0.0000   69.308   16.319  ?   ?    75.826   9.3416 0.000000 9.341581 
1 1 1   15    2   11 o  235.202   6.1024  653.699   33.782  653.699   33.782   0.0000   0.0000  235.202   6.1024  ?   ?  0.000000 6.102423 
1 1 1   15    2   12 o   31.873   12.224   8.2962   12.854   8.2962   12.854   0.0000   0.0000   31.873   12.224  ?   ?  0.000000 12.22406 
1 1 1   15    2   13 o   83.852   5.6976   83.431   11.178   97.489   14.712   64.237   17.192   90.504   6.9601   72.742   10.332 17.76147 12.45742 
1 1 1   15    2   14 o   73.775   6.2955   64.811   10.827   78.405   14.016   44.692   17.050   81.029   7.4318   60.012   12.478 21.01662 14.52344 
1 1 1   15    2   15 o  126.927   4.4475  190.044   13.287  170.985   16.889  220.998   21.523  120.281   5.9657  136.670   6.6910 -16.38925 8.964270 
1 1 1   15    2   16 o   64.057   6.8230   49.108   10.129   51.528   12.492   44.465   17.305   65.381   8.3052   59.787   12.690 5.593967 15.16603 
1 1 1   15    2   17 o  103.255   4.9256  125.864   11.971  122.854   15.142  130.878   19.547  101.712   6.3572  104.728   7.9901 -3.015938 10.21054 
1 1 1   15    2   18 o  141.876   4.4278  237.516   14.786  259.089   19.307  206.918   22.994  148.068   5.5399  131.899   7.4371 16.16939 9.273662 
1 1 1   15    2   19 o   60.657   7.3443   44.255   10.272   49.566   12.411   32.708   18.301   64.037   8.4397   51.252   14.513 12.78521 16.78867 
1 1 1   15    2   20 o  101.412   4.9735  121.479   11.871  108.109   14.645  147.094   20.271   95.317   6.5681  111.028   7.8069 -15.71104 10.20230 
1 1 1   15    2   21 o   84.965   10.190   87.488   19.972   0.0000   0.0000   87.488   19.972  ?   ?    84.965   10.190 0.000000 10.19037 
1 1 1   15    2   22 o  130.336   4.4623  200.544   13.689  201.899   16.873  197.934   23.414  130.671   5.4863  128.851   7.7565 1.819748 9.500633 
1 1 1   15    2   23 o  155.404   3.6287  284.809   13.273  321.562   21.139  260.890   17.053  164.910   5.4461  148.609   4.8754 16.30037 7.309591 
1 1 1   15    2   24 o  186.936   3.5034  412.056   15.414  422.998   24.158  404.542   20.019  189.141   5.4265  185.092   4.5953 4.048996 7.110842 
1 1 1   15    2   25 o  183.529   3.5100  397.167   15.162  427.705   24.157  377.317   19.476  190.201   5.3962  178.755   4.6291 11.44637 7.109626 
1 1 1   15    2   26 o   63.618   5.5250   48.213   8.1908   33.136   10.624   70.312   12.862   52.016   9.0033   76.653   7.2137 -24.63682 11.53679 
1 1 1   15    2   27 o  147.782   3.5133  257.519   12.220  253.811   17.726  260.878   16.870  146.550   5.1389  148.614   4.8230 -2.063431 7.047647 
1 1 1   15    2   28 o  182.404   3.4028  392.297   14.609  413.842   23.032  377.795   18.897  187.102   5.2300  178.874   4.4884 8.227997 6.891932 
1 1 1   15    2   29 o  129.053   7.9037  198.878   23.892   0.0000   0.0000  198.878   23.892  ?   ?   129.053   7.9037 0.000000 7.903687 
1 1 1   15    2   30 o   68.410   7.1448   56.206   11.334   0.0000   0.0000   56.206   11.334  ?   ?    68.410   7.1448 0.000000 7.144801 
1 1 1   15    2   31 o   79.841   5.3418   75.823   9.9803   0.0000   0.0000   75.823   9.9803  ?   ?    79.841   5.3418 0.000000 5.341781 
1 1 1   15    2   32 o   48.936   7.7475   29.284   8.6263   0.0000   0.0000   29.284   8.6263  ?   ?    48.936   7.7475 0.000000 7.747499 
1 1 1   15    2   33 o  117.856   3.6530  164.123   10.133   0.0000   0.0000  164.123   10.133  ?   ?   117.856   3.6530 0.000000 3.652976 
1 1 1   15    2   34 o   56.942   5.3825   38.886   7.1282   0.0000   0.0000   38.886   7.1282  ?   ?    56.942   5.3825 0.000000 5.382487 
1 1 1   15    2   35 o   27.024   8.5122   8.7961   6.0441   0.0000   0.0000   8.7961   6.0441  ?   ?    27.024   8.5122 0.000000 8.512177 
1 1 1   15    2   36 o   21.320   7.8877   4.4189   5.2458   0.0000   0.0000   4.4189   5.2458  ?   ?    21.320   7.8877 0.000000 7.887743 
1 1 1   15    2   37 o   14.742   6.4432  -0.7560   4.2382   0.0000   0.0000  -0.7560   4.2382  ?   ?    14.742   6.4432 0.000000 6.443203 
1 1 1   15    2   38 o   59.676   3.8039   42.521   5.3150   0.0000   0.0000   42.521   5.3150  ?   ?    59.676   3.8039 0.000000 3.803885 
1 1 1   15    2   39 o   24.609   10.018   4.1329   9.1196   9.4983   22.914   3.1231   9.9408   36.218   15.394   24.699   10.296 11.51950 18.51982 
1 1 1   15    2   40 o   53.125   8.4899   36.282   10.258   18.720   23.730   40.319   11.376   39.690   16.159   55.800   8.9655 -16.11012 18.47940 
1 1 1   15    2   41 o   46.497   7.2741   27.479   7.6997   28.592   10.711   26.288   11.076   45.957   10.172   43.679   10.828 2.277691 14.85601 
1 1 1   15    2   42 o   26.274   10.070   7.4297   8.7190  -0.2216   11.692   17.015   13.087   23.923   10.570   35.208   12.538 -11.28499 16.39846 
1 1 1   15    2   43 o   15.096   7.2366  -9.0480   7.3810   2.9131   9.9344 -23.7864   11.028   23.866   10.140   15.603   7.7530 8.262794 12.76422 
1 1 1   15    2   44 o   50.536   9.1372   34.623   10.468   33.425   11.823   38.969   22.519   48.512   10.647   46.614   16.463 1.898106 19.60563 
1 1 1   15    3    0 o   23.027   13.006   8.2686   10.803   8.2686   10.803   8.2686   10.803   23.027   13.006   23.027   13.006 0.000000 0.000000 
1 1 1   15    3    1 o  226.083   3.1992  602.211   17.024  610.467   24.169  594.081   23.983  227.499   4.5136  224.422   4.5403 3.077118 6.402117 
1 1 1   15    3    2 o   83.687   4.4773   82.839   8.7871   86.692   12.686   79.286   12.183   85.403   6.3568   81.648   6.3904 3.754837 9.013640 
1 1 1   15    3    3 o  200.143   3.1858  471.941   15.007  497.028   22.026  450.204   20.503  205.272   4.5590  195.374   4.4587 9.898361 6.376818 
1 1 1   15    3    4 o  332.519   3.6947  1303.19   28.917  1336.25   42.028  1273.48   39.847  336.437   5.3075  328.471   5.1541 7.966705 7.398283 
1 1 1   15    3    5 o  138.041   3.4348  224.546   11.160  234.025   15.899  215.339   15.668  140.837   4.7964  135.088   4.9279 5.749130 6.876745 
1 1 1   15    3    6 o   17.147   7.9740  -7.0540   7.7852 -14.8081   10.773   1.4211   11.263   18.392   8.7968   26.076   10.922 -7.684095 14.02398 
1 1 1   15    3    7 f  249.178   3.2952  731.589   19.326  743.553   27.608  720.093   27.062  251.053   4.6722  247.063   4.6538 3.990021 6.594492 
1 1 1   15    3    8 o  115.539   3.6430  157.336   9.9067  169.805   14.109  145.211   13.913  119.951   4.9975  110.903   5.3302 9.047798 7.306549 
1 1 1   15    3    9 o   88.645   4.6366   92.954   9.6403   91.117   14.807   94.305   12.701   87.433   7.2608   89.124   6.0913 -1.690964 9.477485 
1 1 1   15    3   10 o  252.825   6.6899  756.118   39.809   0.0000   0.0000  756.118   39.809  ?   ?   252.825   6.6899 0.000000 6.689881 
1 1 1   15    3   11 o   96.047   8.6869  110.389   19.425   0.0000   0.0000  110.389   19.425  ?   ?    96.047   8.6869 0.000000 8.686892 
1 1 1   15    3   12 o   70.684   6.5433   59.595   10.763   50.210   13.686   74.805   17.423   64.343   9.3074   78.733   9.6007 -14.38974 13.37165 
1 1 1   15    3   13 f  255.966   4.5534  772.992   27.433  788.174   38.182  756.792   39.440  258.174   6.2834  252.915   6.6255 5.259552 9.131190 
1 1 1   15    3   14 o  216.957   3.6077  554.840   18.422  526.029   28.877  574.613   23.923  210.976   5.8153  220.676   4.6059 -9.700485 7.418363 
1 1 1   15    3   15 o   99.314   4.3767  116.362   10.231  119.613   15.288  113.726   13.768  100.335   6.5087   97.895   6.0044 2.440239 8.855322 
1 1 1   15    3   16 o   30.483   10.094   10.556   8.4360   19.423   11.837   1.4028   12.026   39.928   11.785   26.832   11.265 13.09585 16.30263 
1 1 1   15    3   17 o   41.860   8.8870   21.625   8.4852   17.463   11.548   26.509   12.509   38.130   11.727   46.141   11.546 -8.011169 16.45682 
1 1 1   15    3   18 f  122.474   3.9153  176.924   11.286  170.743   16.496  182.365   15.476  120.151   5.8330  124.227   5.2929 -4.076744 7.876488 
1 1 1   15    3   19 o   82.235   4.9088   80.163   9.4579   82.906   13.495   77.514   13.259   83.343   6.9425   80.547   7.0654 2.795532 9.905446 
1 1 1   15    3   20 o  167.362   3.5764  330.305   14.088  324.582   21.194  334.835   18.857  165.685   5.4348  168.374   4.7583 -2.688675 7.223505 
1 1 1   15    3   21 o   97.523   4.2292  112.253   9.7075  101.164   13.149  125.536   14.392   92.239   6.0909  102.812   5.9732 -10.57307 8.531031 
1 1 1   15    3   22 o  116.511   3.9314  160.164   10.781  167.848   15.285  152.557   15.209  119.133   5.4512  113.408   5.7162 5.725380 7.898762 
1 1 1   15    3   23 o  128.791   5.4554  196.172   16.537   0.0000   0.0000  196.172   16.537  ?   ?   128.791   5.4554 0.000000 5.455440 
1 1 1   15    3   24 o  144.635   4.2177  246.910   14.358  243.246   17.747  253.853   24.430  143.441   5.2566  146.262   7.0964 -2.820557 8.831220 
1 1 1   15    3   25 o   98.738   4.7680  115.158   11.081  111.955   13.101  123.207   20.768   97.105   5.7579  101.313   8.7966 -4.208572 10.51352 
1 1 1   15    3   26 o  146.658   7.1203  255.224   24.578   0.0000   0.0000  255.224   24.578  ?   ?   146.658   7.1203 0.000000 7.120276 
1 1 1   15    3   27 o  219.772   6.8721  572.932   35.548   0.0000   0.0000  572.932   35.548  ?   ?   219.772   6.8721 0.000000 6.872135 
1 1 1   15    3   28 o   84.833   10.698   87.686   20.886   0.0000   0.0000   87.686   20.886  ?   ?    84.833   10.698 0.000000 10.69797 
1 1 1   15    3   29 o   97.958   5.6395  113.986   12.948   0.0000   0.0000  113.986   12.948  ?   ?    97.958   5.6395 0.000000 5.639522 
1 1 1   15    3   30 o  164.548   4.6786  320.143   18.120   0.0000   0.0000  320.143   18.120  ?   ?   164.548   4.6786 0.000000 4.678590 
1 1 1   15    3   31 o   42.596   12.385   22.659   13.160   0.0000   0.0000   22.659   13.160  ?   ?    42.596   12.385 0.000000 12.38465 
1 1 1   15    3   32 o   99.780   7.2071  119.514   16.812   0.0000   0.0000  119.514   16.812  ?   ?    99.780   7.2071 0.000000 7.207056 
1 1 1   15    3   33 o   96.033   5.6470  110.077   12.708   0.0000   0.0000  110.077   12.708  ?   ?    96.033   5.6470 0.000000 5.646978 
1 1 1   15    3   34 o   45.375   7.8895   25.500   8.1199   0.0000   0.0000   25.500   8.1199  ?   ?    45.375   7.8895 0.000000 7.889453 
1 1 1   15    3   35 o   14.579   7.0242 -10.6161   7.1596   0.0000   0.0000 -10.6161   7.1596  ?   ?    14.579   7.0242 0.000000 7.024204 
1 1 1   15    3   36 o   29.044   9.3736   10.265   7.2952   0.0000   0.0000   10.265   7.2952  ?   ?    29.044   9.3736 0.000000 9.373562 
1 1 1   15    3   37 o   21.905   8.6932   3.5559   6.6843   0.0000   0.0000   3.5559   6.6843  ?   ?    21.905   8.6932 0.000000 8.693151 
1 1 1   15    3   38 o   19.813   8.1028   2.1638   6.0007   0.0000   0.0000   2.1638   6.0007  ?   ?    19.813   8.1028 0.000000 8.102798 
1 1 1   15    3   39 o   40.253   6.1903   20.167   5.6770   0.0000   0.0000   20.167   5.6770  ?   ?    40.253   6.1903 0.000000 6.190320 
1 1 1   15    3   40 o   54.849   4.2838   36.318   5.4863   0.0000   0.0000   36.318   5.4863  ?   ?    54.849   4.2838 0.000000 4.283779 
1 1 1   15    3   41 o   26.784   12.455  -8.1592   18.989   0.0000   0.0000  -8.1592   18.989  ?   ?    26.784   12.455 0.000000 12.45491 
1 1 1   15    3   43 o   30.989   11.002   12.953   10.070   10.691   11.626   19.749   20.155   29.750   11.567   37.012   14.956 -7.261681 18.90661 
1 1 1   15    3   44 o   93.406   4.8093  106.912   10.537  109.376   16.038  105.041   13.977   91.965   7.4738   91.048   6.5665 0.9170609 9.948730 
1 1 1   15    4    0 o   80.467   6.5479   77.805   12.212   77.805   12.212   77.805   12.212   80.467   6.5479   80.467   6.5479 0.000000 0.000000 
1 1 1   15    4    1 o  170.533   3.1896  342.655   12.802  331.397   17.806  354.704   18.420  167.607   4.5136  173.401   4.5134 -5.793976 6.383012 
1 1 1   15    4    2 o  330.609   3.6797  1288.37   28.634  1308.72   41.141  1269.25   39.876  332.933   5.2502  327.891   5.1670 5.041687 7.366292 
1 1 1   15    4    3 o  193.794   3.1674  442.500   14.447  445.074   20.454  439.936   20.409  194.242   4.4739  193.116   4.4902 1.126068 6.338601 
1 1 1   15    4    4 o  117.772   3.6272  163.486   10.054  164.964   14.128  161.970   14.312  118.214   5.0775  117.129   5.1916 1.085640 7.261818 
1 1 1   15    4    5 o  137.004   3.9347  221.303   12.688  222.188   15.461  219.477   22.203  137.217   4.7873  135.996   6.9598 1.221252 8.447315 
1 1 1   15    4    6 o  132.895   3.4512  208.140   10.795  224.892   15.329  191.660   15.205  138.054   4.7177  127.420   5.0698 10.63405 6.925282 
1 1 1   15    4    7 o   62.851   5.6913   47.049   8.3280   48.099   11.486   45.885   12.093   63.214   7.8916   61.593   8.5741 1.620827 11.65301 
1 1 1   15    4    8 o  107.695   4.1962  136.785   10.636  128.926   16.870  141.971   13.703  104.138   6.9221  109.647   5.3099 -5.508911 8.724112 
1 1 1   15    4    9 o   91.141   5.5253   98.481   11.797   92.714   15.140  107.392   18.820   88.164   7.3637   94.729   8.5324 -6.564812 11.27059 
1 1 1   15    4   10 o  190.421   4.3009  427.712   19.276  431.703   26.153  422.966   28.522  191.124   5.8139  189.095   6.4084 2.029541 8.652652 
1 1 1   15    4   11 o  138.066   3.3409  224.652   10.857  231.660   15.301  217.546   15.406  140.111   4.6398  135.761   4.8215 4.350098 6.691407 
1 1 1   15    4   12 o  158.359   3.9195  295.715   14.609  350.110   28.836  276.933   16.945  171.914   7.1266  153.181   4.6998 18.73276 8.536762 
1 1 1   15    4   13 o  155.240   3.9368  284.202   14.384  319.905   27.472  270.717   16.884  164.320   7.1033  151.442   4.7367 12.87721 8.537724 
1 1 1   15    4   14 o   39.505   9.5346   19.333   8.7641   17.026   10.302   25.376   16.674   37.396   10.982   45.759   14.094 -8.362392 17.86729 
1 1 1   15    4   15 o  148.687   3.7172  260.690   13.009  255.226   15.586  273.233   23.616  147.052   4.5033  151.898   6.6056 -4.845169 7.994576 
1 1 1   15    4   16 o  153.727   3.2296  278.544   11.685  272.048   15.941  286.089   17.179  151.816   4.4612  155.660   4.6891 -3.843979 6.472229 
1 1 1   15    4   17 o   92.669   4.1059  101.330   8.9556  105.286   11.938   96.239   13.543   94.217   5.4062   89.912   6.4422 4.304619 8.410065 
1 1 1   15    4   18 o  106.781   3.7411  134.492   9.4025  149.073   12.776  117.260   13.888  112.335   4.8319   99.355   5.9666 12.97948 7.677724 
1 1 1   15    4   19 o  126.527   3.4682  188.783   10.328  183.036   13.812  196.072   15.556  124.480   4.7142  128.792   5.1317 -4.311981 6.968371 
1 1 1   15    4   20 o  215.113   3.1917  545.522   16.160  540.502   22.355  551.017   23.387  213.945   4.4394  215.989   4.6004 -2.043991 6.393149 
1 1 1   15    4   21 o  221.087   3.2005  576.265   16.654  600.392   23.723  552.820   23.386  225.476   4.4702  216.338   4.5927 9.138138 6.409060 
1 1 1   15    4   22 f  139.400   3.3121  229.129   10.867  202.468   14.086  268.327   17.080  130.925   4.5710  150.692   4.8155 -19.76686 6.639510 
1 1 1   15    4   23 o  240.136   3.9412  680.469   22.276  721.913   42.749  665.022   26.099  246.511   7.3680  237.265   4.6736 9.246155 8.725227 
1 1 1   15    4   24 o  107.889   8.3143  139.407   20.950   0.0000   0.0000  139.407   20.950  ?   ?   107.889   8.3143 0.000000 8.314317 
1 1 1   15    4   25 o   86.466   6.7499   89.200   13.628   0.0000   0.0000   89.200   13.628  ?   ?    86.466   6.7499 0.000000 6.749902 
1 1 1   15    4   26 o   39.691   9.9342   19.592   9.2587   0.0000   0.0000   19.592   9.2587  ?   ?    39.691   9.9342 0.000000 9.934197 
1 1 1   15    4   27 o  111.738   4.4134  147.461   11.607   0.0000   0.0000  147.461   11.607  ?   ?   111.738   4.4134 0.000000 4.413421 
1 1 1   15    4   28 o  112.515   4.4076  149.557   11.672   0.0000   0.0000  149.557   11.672  ?   ?   112.515   4.4076 0.000000 4.407634 
1 1 1   15    4   29 o   75.710   5.8208   68.348   10.293   0.0000   0.0000   68.348   10.293  ?   ?    75.710   5.8208 0.000000 5.820767 
1 1 1   15    4   30 o  154.323   4.5173  281.703   16.408   0.0000   0.0000  281.703   16.408  ?   ?   154.323   4.5173 0.000000 4.517316 
1 1 1   15    4   31 o   97.807   5.4750  113.905   12.553   0.0000   0.0000  113.905   12.553  ?   ?    97.807   5.4750 0.000000 5.474956 
1 1 1   15    4   32 o   91.197   4.7627   98.891   10.188   0.0000   0.0000   98.891   10.188  ?   ?    91.197   4.7627 0.000000 4.762748 
1 1 1   15    4   33 o   27.475   10.059   7.6793   8.4957   0.0000   0.0000   7.6793   8.4957  ?   ?    27.475   10.059 0.000000 10.05896 
1 1 1   15    4   34 f   40.428   9.3518   20.780   8.7217   0.0000   0.0000   20.780   8.7217  ?   ?    40.428   9.3518 0.000000 9.351789 
1 1 1   15    4   35 o   77.046   6.4168   71.939   11.531   0.0000   0.0000   71.939   11.531  ?   ?    77.046   6.4168 0.000000 6.416794 
1 1 1   15    4   36 o  128.494   4.7188  197.232   14.271   0.0000   0.0000  197.232   14.271  ?   ?   128.494   4.7188 0.000000 4.718768 
1 1 1   15    4   37 o   37.623   9.4952   18.516   8.4087   0.0000   0.0000   18.516   8.4087  ?   ?    37.623   9.4952 0.000000 9.495241 
1 1 1   15    4   38 o   26.176   10.574   5.3744   10.072   0.0000   0.0000   5.3744   10.072  ?   ?    26.176   10.574 0.000000 10.57398 
1 1 1   15    4   39 o   42.488   10.307   24.501   10.202   0.0000   0.0000   24.501   10.202  ?   ?    42.488   10.307 0.000000 10.30692 
1 1 1   15    4   40 o   15.865   7.5766  -9.2275   7.9279   0.0000   0.0000  -9.2275   7.9279  ?   ?    15.865   7.5766 0.000000 7.576640 
1 1 1   15    4   41 o   22.447   9.9695  -0.8003   10.534   0.0000   0.0000  -0.8003   10.534  ?   ?    22.447   9.9695 0.000000 9.969479 
1 1 1   15    4   42 o   30.135   9.4059   12.347   7.3988   0.0000   0.0000   12.347   7.3988  ?   ?    30.135   9.4059 0.000000 9.405892 
1 1 1   15    4   43 o   38.363   4.4316   18.104   3.9278   0.0000   0.0000   18.104   3.9278  ?   ?    38.363   4.4316 0.000000 4.431561 
1 1 1   15    4   44 o   29.842   11.642   11.734   11.809   0.0000   0.0000   11.734   11.809  ?   ?    29.842   11.642 0.000000 11.64195 
1 1 1   15    5    0 o  342.576   5.3153  1383.46   42.835  1383.46   42.835  1383.46   42.835  342.576   5.3153  342.576   5.3153 0.000000 0.000000 
1 1 1   15    5    1 o   62.664   5.8787   46.822   8.5692   48.933   11.992   44.620   12.249   63.695   8.1888   60.652   8.8404 3.042992 12.05031 
1 1 1   15    5    2 o   93.946   4.1420  104.099   9.1586  117.195   12.962   91.042   12.942   99.438   5.5606   87.503   6.3268 11.93558 8.423081 
1 1 1   15    5    3 o  206.400   3.1687  502.001   15.394  490.695   21.375  514.183   22.187  203.932   4.4532  208.748   4.5158 -4.816162 6.342262 
1 1 1   15    5    4 o   59.069   6.0144   41.678   8.2452   40.107   11.623   43.269   11.698   57.429   8.8861   59.760   8.5612 -2.331104 12.33920 
1 1 1   15    5    5 o  125.094   3.5420  184.464   10.429  205.240   14.985  164.949   14.523  131.858   4.8284  118.178   5.2213 13.67988 7.111632 
1 1 1   15    5    6 o  157.654   3.6734  293.028   13.631  304.846   22.653  286.321   17.066  160.562   5.9943  155.755   4.6552 4.807388 7.589610 
1 1 1   15    5    7 o  111.207   4.1838  145.883   10.951  160.994   17.608  136.352   13.984  116.461   6.4489  107.274   5.5576 9.186546 8.513250 
1 1 1   15    5    8 o  135.208   3.9667  215.603   12.623  217.458   15.394  211.796   22.054  135.719   4.8192  133.519   7.0428 2.200043 8.533793 
1 1 1   15    5    9 o  182.830   3.6580  394.109   15.741  404.763   19.288  372.864   27.238  185.205   4.4248  177.476   6.5205 7.728867 7.880118 
1 1 1   15    5   10 o  104.410   5.1882  128.780   12.750  148.174   16.771  102.221   19.626  111.705   6.4056   92.215   9.1637 19.48987 11.18054 
1 1 1   15    5   11 o  144.925   3.3047  247.563   11.272  238.546   15.350  258.119   16.608  142.157   4.5876  147.855   4.7723 -5.698532 6.619686 
1 1 1   15    5   12 o   85.673   4.3832   86.849   8.8088   74.001   11.614  104.255   13.517   78.816   6.3136   93.657   6.1663 -14.84173 8.825233 
1 1 1   15    5   13 o   87.436   4.3269   90.230   8.9046   94.193   11.815   85.018   13.548   89.067   5.6653   84.415   6.8788 4.652267 8.911472 
1 1 1   15    5   14 o  245.852   3.8766  713.029   22.432  742.496   41.252  700.658   26.729  250.202   7.0050  243.580   4.6623 6.622620 8.414656 
1 1 1   15    5   15 f  284.763   4.0543  956.911   27.174  960.242   48.331  955.372   32.859  284.417   7.2197  284.353   4.9097 0.6387329E-01 8.730947 
1 1 1   15    5   16 o   58.692   6.6016   41.348   8.9614   45.448   10.425   29.745   17.537   61.432   7.3566   48.910   14.319 12.52126 16.09801 
1 1 1   15    5   17 o  149.987   3.7886  265.419   13.375  251.214   15.652  303.854   25.747  145.835   4.5600  160.020   6.8361 -14.18497 8.217449 
1 1 1   15    5   18 o  145.898   3.3136  251.005   11.379  232.934   15.217  273.925   17.138  140.417   4.6044  152.248   4.7825 -11.83133 6.638716 
1 1 1   15    5   19 o  210.451   3.1696  522.190   15.700  505.931   21.335  541.397   23.188  206.973   4.3795  214.065   4.6023 -7.092010 6.353015 
1 1 1   15    5   20 o  118.543   4.5750  166.025   12.765  160.037   24.624  168.225   14.927  115.368   9.1434  119.244   5.3185 -3.875938 10.57770 
1 1 1   15    5   21 o  120.504   4.5279  171.552   12.842  211.185   25.682  158.337   14.830  132.864   8.2534  115.671   5.4470 17.19313 9.888784 
1 1 1   15    5   22 o   76.270   6.3315   69.433   11.263  118.059   23.146   54.346   12.893   98.739   10.102   67.023   8.3540 31.71515 13.10865 
1 1 1   15    5   23 o   93.259   4.3755  102.715   9.6044  169.645   24.652   90.738   10.428  118.887   8.8739   87.453   5.0883 31.43341 10.22921 
1 1 1   15    5   24 o   27.510   10.619   6.0478   9.7436   9.2290   21.679   5.2426   10.907   38.493   15.526   28.010   11.108 10.48336 19.09065 
1 1 1   15    5   25 o  135.982   3.5830  218.139   11.468  183.863   26.752  225.856   12.693  123.664   9.2581  138.335   3.8984 -14.67127 10.04539 
1 1 1   15    5   26 f   60.238   6.4277   43.528   8.9725   30.370   22.830   45.932   9.7577   50.239   16.604   61.825   6.8190 -11.58628 17.95010 
1 1 1   15    5   27 o   85.525   5.1803   86.883   10.379   0.0000   0.0000   86.883   10.379  ?   ?    85.525   5.1803 0.000000 5.180317 
1 1 1   15    5   28 o   15.800   7.6199 -13.0149   8.4742   0.0000   0.0000 -13.0149   8.4742  ?   ?    15.800   7.6199 0.000000 7.619939 
1 1 1   15    5   29 o   39.681   10.322   19.753   9.7316   44.728   24.732   15.177   10.586   58.641   16.957   35.518   11.273 23.12326 20.36281 
1 1 1   15    5   30 o   85.600   5.3618   87.320   10.748   83.532   25.503   88.139   11.852   80.950   13.885   85.890   5.8987 -4.939568 15.08598 
1 1 1   15    5   31 o  122.043   3.7093  176.144   10.655  160.036   27.435  179.005   11.563  114.051   10.332  122.982   3.9945 -8.931389 11.07756 
1 1 1   15    5   32 o   39.960   8.8600   20.121   8.1145   53.533   24.704   16.080   8.5912   62.810   16.498   35.682   9.8879 27.12827 19.23406 
1 1 1   15    5   33 o   99.864   3.9884  118.288   9.3747  153.188   27.334  113.636   9.9801  110.620   10.629   97.812   4.3351 12.80846 11.47919 
1 1 1   15    5   34 o   53.941   8.5452   36.457   10.487   0.0000   0.0000   36.457   10.487  ?   ?    53.941   8.5452 0.000000 8.545161 
1 1 1   15    5   35 o   74.414   6.1740   67.322   10.716   0.0000   0.0000   67.322   10.716  ?   ?    74.414   6.1740 0.000000 6.174015 
1 1 1   15    5   36 o   37.531   10.335   18.644   9.4199   0.0000   0.0000   18.644   9.4199  ?   ?    37.531   10.335 0.000000 10.33536 
1 1 1   15    5   37 o   38.910   8.6137   19.739   7.6801   0.0000   0.0000   19.739   7.6801  ?   ?    38.910   8.6137 0.000000 8.613681 
1 1 1   15    5   38 o   32.431   9.1750   13.967   7.3175   0.0000   0.0000   13.967   7.3175  ?   ?    32.431   9.1750 0.000000 9.174982 
1 1 1   15    5   39 o   40.482   11.240   23.166   11.089   0.0000   0.0000   23.166   11.089  ?   ?    40.482   11.240 0.000000 11.23955 
1 1 1   15    5   40 o   38.123   11.321   20.878   10.896   0.0000   0.0000   20.878   10.896  ?   ?    38.123   11.321 0.000000 11.32068 
1 1 1   15    5   41 o   41.685   8.0172   23.065   7.5804   0.0000   0.0000   23.065   7.5804  ?   ?    41.685   8.0172 0.000000 8.017249 
1 1 1   15    5   42 o   34.138   9.9475   16.624   8.4816   0.0000   0.0000   16.624   8.4816  ?   ?    34.138   9.9475 0.000000 9.947459 
1 1 1   15    5   43 o   20.479   8.7235   2.0517   7.3878   0.0000   0.0000   2.0517   7.3878  ?   ?    20.479   8.7235 0.000000 8.723503 
1 1 1   15    6    0 o  122.449   5.2140  177.593   14.965  177.593   14.965  177.593   14.965  122.449   5.2140  122.449   5.2140 0.000000 0.000000 
1 1 1   15    6    1 o   37.092   9.5545   17.027   8.3924   21.347   11.705   12.457   12.039   41.559   11.550   34.206   12.042 7.353207 16.68600 
1 1 1   15    6    2 o  117.803   3.7333  163.656   10.351  145.889   14.242  183.553   15.071  111.094   5.4467  124.643   5.1373 -13.54838 7.487185 
1 1 1   15    6    3 o  145.786   3.4397  250.565   11.803  234.489   16.225  268.634   17.201  140.904   4.8923  150.820   4.8457 -9.915619 6.885886 
1 1 1   15    6    4 o  254.636   3.8000  764.719   22.774  802.317   39.889  746.536   27.740  260.272   6.5115  251.447   4.6872 8.824509 8.023045 
1 1 1   15    6    5 o  127.506   4.0643  191.809   12.197  185.800   19.279  195.820   15.750  125.070   6.5721  128.729   5.1984 -3.659538 8.379478 
1 1 1   15    6    6 o  121.545   4.1771  174.324   11.950  172.700   14.525  177.727   21.020  120.897   5.1046  122.168   7.3445 -1.270569 8.944179 
1 1 1   15    6    7 o  103.897   4.4364  127.427   10.849  122.064   12.991  139.786   19.721  101.462   5.4601  108.201   7.7959 -6.738251 9.517826 
1 1 1   15    6    8 o  151.236   3.3768  269.659   12.020  266.081   16.663  273.541   17.357  150.100   4.7165  152.175   4.8460 -2.074677 6.762303 
1 1 1   15    6    9 o  139.492   3.4236  229.427   11.240  226.574   15.292  232.781   16.579  138.507   4.6907  140.355   5.0185 -1.847946 6.869338 
1 1 1   15    6   10 o  187.013   3.6218  412.487   15.942  417.452   25.576  409.333   20.387  187.817   5.7857  186.164   4.6528 1.652649 7.424465 
1 1 1   15    6   11 o   87.526   4.4325   90.690   9.1016  103.797   12.382   75.281   13.425   93.490   5.6535   79.296   7.2740 14.19361 9.212633 
1 1 1   15    6   12 o  217.902   3.2010  559.794   16.417  540.292   22.396  582.445   24.136  213.891   4.4486  222.048   4.6182 -8.156860 6.412323 
1 1 1   15    6   13 o  127.098   3.4950  190.530   10.455  201.007   14.391  178.817   15.215  130.429   4.6877  122.955   5.2577 7.473526 7.043957 
1 1 1   15    6   14 o  177.831   3.2095  372.888   13.434  376.593   18.656  368.898   19.359  178.554   4.4392  176.687   4.6552 1.866440 6.432503 
1 1 1   15    6   15 o  168.486   3.1999  334.739   12.690  359.217   17.954  310.307   17.937  174.387   4.3743  162.034   4.7033 12.35300 6.423077 
1 1 1   15    6   16 o  101.972   3.8490  122.731   9.2379  117.342   12.282  129.751   14.018   99.444   5.2661  104.509   5.7206 -5.065170 7.775442 
1 1 1   15    6   17 o  188.211   3.8216  418.103   16.929  453.867   32.693  404.999   19.789  195.391   7.1089  185.126   4.5416 10.26463 8.435748 
1 1 1   15    6   18 o  133.391   4.2183  210.157   13.244  207.652   24.947  211.140   15.628  131.722   8.0856  133.610   4.9695 -1.887726 9.490705 
1 1 1   15    6   19 o   96.591   6.4605  111.217   14.603   90.854   22.220  126.698   19.374   86.092   11.233  102.772   8.0745 -16.67983 13.83423 
1 1 1   15    6   20 o  198.455   3.7550  464.825   17.539  519.567   34.777  446.151   20.312  209.055   7.0679  194.317   4.4411 14.73848 8.347350 
1 1 1   15    6   21 o   40.067   9.1238   19.956   8.4115   20.153   20.752   19.917   9.2013   43.535   15.754   39.972   9.8450 3.563168 18.57734 
1 1 1   15    6   22 o   92.223   4.4108  100.479   9.5742   90.598   22.821  102.590   10.547   85.885   11.585   93.026   4.8338 -7.140976 12.55317 
1 1 1   15    6   23 o  104.660   4.0947  129.344   10.087  115.298   23.641  132.470   11.153   97.380   10.479  105.882   4.4753 -8.501900 11.39491 
1 1 1   15    6   24 o   47.391   9.3188   27.804   10.024   38.728   21.603   24.806   11.316   55.194   15.816   44.499   10.892 10.69476 19.20382 
1 1 1   15    6   25 o  187.985   3.2811  416.861   14.518  396.118   32.213  422.148   16.263  182.339   7.5060  189.120   3.6535 -6.781128 8.347981 
1 1 1   15    6   26 o  122.407   4.1122  177.036   11.848   0.0000   0.0000  177.036   11.848  ?   ?   122.407   4.1122 0.000000 4.112228 
1 1 1   15    6   27 o  113.932   4.2545  153.482   11.409   0.0000   0.0000  153.482   11.409  ?   ?   113.932   4.2545 0.000000 4.254488 
1 1 1   15    6   28 o  160.699   4.8700  306.041   18.420  348.534   31.391  283.727   22.748  170.556   7.8197  154.378   6.2604 16.17787 10.01700 
1 1 1   15    6   29 o   43.666   9.3659   23.936   9.3373   68.551   23.744   15.774   10.156   72.746   14.377   35.776   10.996 36.97040 18.09984 
1 1 1   15    6   30 o  167.536   3.7857  332.184   14.928  393.634   32.767  316.089   16.769  180.788   7.7005  163.276   4.3636 17.51233 8.850969 
1 1 1   15    6   31 o   65.017   6.4304   51.160   9.7115   71.952   23.671   46.952   10.649   73.916   14.121   61.966   7.4508 11.95067 15.96626 
1 1 1   15    6   32 o  107.564   4.4021  137.591   11.145  186.989   27.318  127.727   12.207  122.753   9.5299  103.478   5.0120 19.27485 10.76751 
1 1 1   15    6   33 o   15.634   7.4015  -8.0286   7.2405 -19.4803   23.028  -6.7722   7.6274   28.148   13.287   16.743   7.8216 11.40505 15.41831 
1 1 1   15    6   34 o   68.831   5.1253   57.159   8.2438   24.368   25.061   61.138   8.7296   43.960   17.013   71.156   5.2495 -27.19553 17.80425 
1 1 1   15    6   35 f   17.626   7.9644  -3.0184   7.0464   27.210   23.219  -6.0848   7.3952   44.197   16.546   16.581   7.7311 27.61670 18.26332 
1 1 1   15    6   36 o   56.972   5.6058   39.788   7.4196   74.140   24.578   36.344   7.7827   70.487   15.257   54.180   6.2155 16.30651 16.47485 
1 1 1   15    6   37 o   71.198   4.6866   61.472   7.8098   31.341   24.746   64.805   8.2304   44.461   16.982   73.051   4.8138 -28.58991 17.65139 
1 1 1   15    6   38 o   29.254   8.9155   11.386   6.6939   14.045   25.780   11.194   6.9316   36.635   15.954   29.048   9.1102 7.586744 18.37224 
1 1 1   15    6   39 o   65.406   4.9277   52.458   7.5303   63.346   28.024   51.611   7.8178   57.531   18.351   64.740   5.1737 -7.209030 19.06658 
1 1 1   15    6   40 o   46.483   6.4670   27.611   6.8837   24.888   27.539   27.793   7.1093   38.998   16.733   46.516   6.6857 -7.517391 18.01930 
1 1 1   15    6   41 o   54.085   5.7178   36.841   7.1683   65.450   27.093   34.687   7.4332   56.383   18.050   52.190   6.1706 4.193211 19.07578 
1 1 1   15    6   42 o   17.602   7.8642  -1.0128   6.6574   0.0000   0.0000  -1.0128   6.6574  ?   ?    17.602   7.8642 0.000000 7.864182 
1 1 1   15    7    0 o  142.101   4.9846  238.775   16.625  238.775   16.625  238.775   16.625  142.101   4.9846  142.101   4.9846 0.000000 0.000000 
1 1 1   15    7    1 o  220.243   3.2809  571.953   17.007  559.053   23.572  585.961   24.563  217.542   4.6037  222.700   4.6861 -5.158585 6.569167 
1 1 1   15    7    2 o   29.877   10.875   8.8654   9.9089   15.866   15.100   3.5707   13.132   38.269   13.485   29.048   11.945 9.220661 18.01461 
1 1 1   15    7    3 o  109.058   4.4971  140.482   11.544  172.333   18.340  119.586   14.855  120.379   6.4970  100.246   6.3286 20.13345 9.069826 
1 1 1   15    7    4 o  116.595   4.4645  160.570   12.252  157.705   14.615  167.342   22.471  115.456   5.3782  118.264   8.1220 -2.808022 9.741249 
1 1 1   15    7    5 o  133.998   4.1394  211.977   13.055  205.883   15.586  226.309   23.900  131.959   5.0181  137.783   7.3969 -5.823608 8.938435 
1 1 1   15    7    6 o  206.156   3.2775  501.171   15.903  513.673   22.477  488.638   22.504  208.511   4.5799  203.344   4.7020 5.166153 6.563889 
1 1 1   15    7    7 f  239.561   3.3326  676.821   18.791  702.613   27.129  653.036   26.052  243.820   4.7274  235.064   4.7088 8.755585 6.672363 
1 1 1   15    7    8 o  163.987   3.3526  317.172   12.940  331.318   17.948  301.857   18.675  167.449   4.5538  159.769   4.9660 7.679443 6.737874 
1 1 1   15    7    9 o  227.694   3.2694  611.436   17.521  603.556   24.088  620.289   25.533  226.000   4.5285  229.067   4.7357 -3.067474 6.552433 
1 1 1   15    7   10 f  101.154   4.5542  120.928   10.843  138.119   16.240  107.103   14.564  107.690   6.4367   94.758   6.5708 12.93222 9.198183 
1 1 1   15    7   11 o  214.292   3.2270  541.596   16.276  520.422   22.090  566.742   24.073  209.850   4.4725  218.948   4.6713 -9.098251 6.467184 
1 1 1   15    7   12 o  163.871   3.3063  316.767   12.752  320.861   17.724  312.372   18.362  164.752   4.5707  162.520   4.8003 2.231384 6.628290 
1 1 1   15    7   13 o  247.475   3.9176  723.158   22.819  760.804   42.198  707.600   27.128  252.876   7.0898  244.616   4.7117 8.259644 8.512655 
1 1 1   15    7   14 o  179.706   3.8988  381.333   16.491  432.422   31.701  362.379   19.309  190.636   7.0651  175.053   4.6864 15.58356 8.478100 
1 1 1   15    7   15 o   31.938   11.104   11.179   10.221   1.9502   19.502   14.675   12.002   33.529   14.224   35.758   12.044 -2.228939 18.63853 
1 1 1   15    7   16 o  123.538   4.4112  180.393   12.826  166.374   23.874  186.082   15.208  117.600   8.6868  125.371   5.1536 -7.771095 10.10050 
1 1 1   15    7   17 o  169.696   3.2905  339.722   13.142  375.777   30.508  331.506   14.563  177.626   7.2972  167.579   3.6922 10.04738 8.178143 
1 1 1   15    7   18 o   39.272   9.3454   19.231   8.5133   12.807   20.407   20.584   9.3673   39.262   15.308   40.588   9.8951 -1.325378 18.22762 
1 1 1   15    7   19 o  157.304   3.3237  291.918   12.306  308.719   27.833  287.836   13.720  161.001   7.3450  156.150   3.7330 4.851517 8.239174 
1 1 1   15    7   20 o   79.638   4.9328   75.323   9.2006   56.760   22.416   79.083   10.090   66.689   14.679   81.557   5.2847 -14.86796 15.60115 
1 1 1   15    7   21 o   64.392   5.8429   49.561   8.7590   61.754   21.982   47.259   9.5498   69.858   13.858   62.737   6.5645 7.120441 15.33460 
1 1 1   15    7   22 o   63.756   7.0333   48.943   10.379   84.963   21.827   38.419   11.798   83.016   11.478   55.886   9.2956 27.13095 14.76976 
1 1 1   15    7   23 o  166.129   3.9222  325.986   15.336  339.177   29.959  321.302   17.853  168.626   7.5483  164.818   4.6021 3.808350 8.840630 
1 1 1   15    7   24 o  166.808   3.9855  328.771   15.647  301.219   29.774  339.284   18.392  158.513   8.0064  169.339   4.6145 -10.82588 9.240983 
1 1 1   15    7   25 o  114.273   4.2082  154.423   11.318   0.0000   0.0000  154.423   11.318  ?   ?   114.273   4.2082 0.000000 4.208209 
1 1 1   15    7   26 f   29.829   11.175   8.4373   10.595   0.0000   0.0000   8.4373   10.595  ?   ?    29.829   11.175 0.000000 11.17515 
1 1 1   15    7   27 o   82.514   6.7647   81.919   13.022   91.278   23.288   77.660   15.708   85.284   11.928   79.823   8.4910 5.461044 14.64133 
1 1 1   15    7   28 o   44.519   9.4223   24.987   9.5652   28.427   21.788   24.166   10.646   47.597   16.227   43.540   10.508 4.057640 19.33229 
1 1 1   15    7   29 o   53.864   7.7317   35.729   9.5211   46.515   22.396   33.350   10.519   58.518   15.863   51.618   8.9844 6.899586 18.23058 
1 1 1   15    7   30 o   33.121   10.412   13.657   9.0475   6.2213   21.443   15.267   9.9793   35.509   14.982   34.876   10.930 0.6330681 18.54479 
1 1 1   15    7   31 o   90.383   4.2018   97.196   8.9386  136.190   24.254   91.068   9.6154  103.965   10.037   87.247   4.6998 16.71800 11.08254 
1 1 1   15    7   32 o   70.536   4.8696   59.833   8.0350  106.890   23.775   53.765   8.5373   90.598   11.402   66.651   5.4910 23.94688 12.65549 
1 1 1   15    7   33 o   21.432   8.7675   2.6902   7.0285   22.293   22.097   0.4837   7.4135   41.675   16.017   20.283   8.6918 21.39164 18.22326 
1 1 1   15    7   34 o   79.173   4.4287   75.452   8.2197  111.822   26.433   71.558   8.6485   89.782   12.877   76.948   4.7992 12.83491 13.74233 
1 1 1   15    7   35 o   34.480   8.5563   15.738   6.9109   30.007   24.112   14.461   7.2135   43.985   16.772   32.936   9.0338 11.04898 19.05046 
1 1 1   15    7   36 o   67.694   4.7593   55.818   7.5347   82.357   25.721   53.326   7.8804   72.031   15.621   65.987   5.1139 6.044441 16.43676 
1 1 1   15    7   37 o   42.551   6.9951   23.343   6.7621   25.547   26.026   23.183   7.0026   40.085   16.680   42.241   7.3079 -2.156258 18.21078 
1 1 1   15    7   38 o   32.033   8.4342   13.996   6.4465   20.355   26.812   13.606   6.6413   37.387   16.276   31.498   8.6799 5.888720 18.44620 
1 1 1   15    7   39 o   59.464   4.9717   43.782   6.8945   49.907   26.786   43.347   7.1349   48.436   17.842   59.039   5.1872 -10.60258 18.58030 
1 1 1   15    7   40 o   20.806   8.2772   4.1618   6.0737 -15.6939   26.412   5.2704   6.2410   27.101   13.161   21.959   8.4922 5.141703 15.66289 
1 1 1   15    7   41 o   29.110   8.6471   12.028   6.3565   11.258   25.902   12.077   6.5570   32.046   14.777   29.108   8.8135 2.937208 17.20582 
1 1 1   15    8    0 o  164.436   6.4629  320.405   24.926  320.405   24.926  320.405   24.926  164.436   6.4629  164.436   6.4629 0.000000 0.000000 
1 1 1   15    8    1 o   84.652   9.0246   86.813   17.704   86.813   17.704   0.0000   0.0000   84.652   9.0246  ?   ?  0.000000 9.024628 
1 1 1   15    8    2 o   36.048   11.318   15.644   10.695   23.330   12.571  -4.4934   20.347   43.155   11.962   31.652   13.966 11.50288 18.38857 
1 1 1   15    8    3 o  107.771   4.1732  137.233   10.585  138.907   14.469  135.305   15.527  108.091   5.7077  106.575   6.2168 1.516014 8.439568 
1 1 1   15    8    4 o  146.124   4.3271  252.374   14.882  257.535   27.229  250.175   17.772  146.662   7.9173  145.347   5.1949 1.315063 9.469431 
1 1 1   15    8    5 o  177.404   3.3566  371.354   14.015  366.678   19.354  376.509   20.323  176.066   4.6703  178.377   4.8406 -2.310959 6.726336 
1 1 1   15    8    6 o  157.713   3.4227  293.534   12.705  301.624   17.754  285.041   18.190  159.672   4.7241  155.175   4.9804 4.496887 6.864498 
1 1 1   15    8    7 o  163.279   3.4246  314.627   13.161  290.939   17.719  343.774   19.655  156.800   4.8013  170.424   4.9000 -13.62451 6.860201 
1 1 1   15    8    8 o  238.860   3.3344  673.247   18.746  696.554   26.741  650.725   26.287  242.642   4.6824  234.503   4.7626 8.139404 6.678812 
1 1 1   15    8    9 f  170.115   3.3167  341.488   13.280  342.191   18.263  340.698   19.345  170.086   4.5621  169.660   4.8444 0.4262848 6.654347 
1 1 1   15    8   10 o  176.200   4.7057  367.375   19.515   0.0000   0.0000  367.375   19.515  ?   ?   176.200   4.7057 0.000000 4.705709 
1 1 1   15    8   11 o  176.672   3.9032  368.726   16.230  319.921   28.253  392.767   19.829  163.781   7.3291  182.201   4.6238 -18.41962 8.665740 
1 1 1   15    8   12 f  112.745   4.6464  150.409   12.330  181.690   24.056  139.262   14.360  122.903   8.3656  108.202   5.6581 14.70171 10.09935 
1 1 1   15    8   13 o   79.812   5.9040   76.027   11.012   91.076   21.159   70.437   12.896   86.146   10.664   76.530   7.2458 9.615753 12.89238 
1 1 1   15    8   14 o  125.902   3.6600  187.178   10.846  169.386   23.217  192.145   12.266  118.644   8.3677  127.508   4.0872 -8.864075 9.312585 
1 1 1   15    8   15 o   54.149   6.9540   35.478   8.6580   34.400   20.569   35.710   9.5448   52.024   15.578   54.164   7.7041 -2.140835 17.37885 
1 1 1   15    8   16 o   26.094   9.7866   6.2246   8.1299 -21.7581   19.618   12.027   8.9331   25.704   12.173   31.976   10.378 -6.271908 15.99629 
1 1 1   15    8   17 o  103.502   4.0845  126.592   9.9502   58.591   21.771  144.548   11.187   67.778   14.106  110.574   4.2984 -42.79591 14.74626 
1 1 1   15    8   18 f   71.700   5.2640   61.235   8.8214   71.423   21.017   59.057   9.7189   75.666   12.217   70.291   5.9299 5.375732 13.58032 
1 1 1   15    8   19 o   21.775   9.1376   1.0116   7.9074 -10.4072   20.086   3.1059   8.6021   29.346   13.335   24.086   9.7572 5.260258 16.52316 
1 1 1   15    8   20 o  133.536   3.5009  210.515   11.003  207.133   25.471  211.291   12.200  131.263   8.2869  133.734   3.8760 -2.471008 9.148548 
1 1 1   15    8   21 o  100.291   4.0653  118.896   9.5963  141.084   23.730  114.558   10.493  107.825   9.4457   98.392   4.5308 9.432114 10.47609 
1 1 1   15    8   22 o  118.356   3.6980  165.493   10.302  186.350   24.843  161.162   11.321  124.279   8.5449  116.743   4.1200 7.536949 9.486305 
1 1 1   15    8   23 o   77.203   5.2990   71.069   9.5706   0.0000   0.0000   71.069   9.5706  ?   ?    77.203   5.2990 0.000000 5.299038 
1 1 1   15    8   25 o   63.289   8.0293   48.997   11.692   55.637   21.722   46.289   13.873   65.086   14.546   60.855   10.035 4.230457 17.67145 
1 1 1   15    8   26 o   88.030   4.3625   91.941   9.0389   90.254   22.726   92.258   9.8517   84.451   11.752   87.986   4.7751 -3.534821 12.68496 
1 1 1   15    8   27 o  107.694   4.6471  137.932   11.779  119.721   23.824  143.824   13.552   97.779   10.517  109.813   5.2431 -12.03433 11.75189 
1 1 1   15    8   28 o   20.703   9.2565  -3.1323   9.2408  -8.9273   20.453  -1.6459   10.358   29.256   13.356   22.781   10.012 6.474583 16.69189 
1 1 1   15    8   29 o   74.182   6.1069   66.743   10.568   66.278   22.622   66.873   11.952   69.661   14.277   73.935   6.9500 -4.274666 15.87858 
1 1 1   15    8   30 o   89.864   4.1167   96.259   8.7072   71.469   23.284  100.289   9.3884   71.745   14.291   91.658   4.3518 -19.91322 14.93862 
1 1 1   15    8   31 o   74.788   4.7770   67.408   8.3648   83.220   23.282   65.064   8.9633   77.692   13.205   73.300   5.2297 4.391518 14.20251 
1 1 1   15    8   32 o   63.185   5.4385   48.735   8.0091   97.772   24.172   42.687   8.4886   84.050   12.607   58.774   6.2313 25.27585 14.06333 
1 1 1   15    8   33 o   31.824   9.1600   13.505   7.2316   11.127   23.340   13.757   7.6058   35.571   15.335   32.070   9.4414 3.500313 18.00859 
1 1 1   15    8   34 o   34.397   8.9042   15.991   7.2649   37.326   23.958   13.831   7.6239   46.454   16.909   31.909   9.4680 14.54429 19.37961 
1 1 1   15    8   35 o   18.722   8.0550   0.7202   6.4127   28.083   23.642  -1.4527   6.6624   40.847   16.305   17.619   7.8700 23.22765 18.10523 
1 1 1   15    8   36 o   19.752   8.1698   2.5609   6.1898 -14.4302   25.360   3.6373   6.3828   27.664   13.301   20.846   8.4187 6.818439 15.74153 
1 1 1   15    8   37 o   25.595   8.6548   8.7065   6.1978   33.869   24.904   7.0453   6.3991   41.247   16.639   23.893   8.7326 17.35459 18.79178 
1 1 1   15    8   38 o   15.342   7.0826  -3.3054   5.9754  -1.3382   24.774  -3.4269   6.1571   29.113   13.755   15.536   7.1783 13.57696 15.51509 
1 1 1   15    8   39 o   41.429   7.1136   22.993   6.6866   59.361   25.838   20.383   6.9224   50.356   17.647   38.407   7.9209 11.94952 19.34305 
1 1 1   15    8   40 o   19.404   8.1398   2.6955   6.2711   14.042   24.704   1.9140   6.4834   31.501   14.491   19.027   8.1402 12.47426 16.62118 
1 1 1   15    9    0 o  156.015   4.9878  287.790   18.273  287.790   18.273  287.790   18.273  156.015   4.9878  156.015   4.9878 0.000000 0.000000 
1 1 1   15    9    1 o   87.913   5.8504   92.230   12.037   84.436   22.891   95.208   14.151   82.214   12.200   89.115   6.7978 -6.900810 13.96582 
1 1 1   15    9    2 f   75.977   6.6910   69.305   11.843   86.781   22.967   62.974   13.822   83.426   12.045   72.002   8.3089 11.42405 14.63308 
1 1 1   15    9    3 o  137.468   4.0715  223.438   13.173  217.730   16.260  234.343   22.474  135.521   5.0975  140.194   6.8109 -4.673004 8.507268 
1 1 1   15    9    4 o   56.757   7.6023   39.182   9.9006   38.138   12.146   41.250   17.092   55.455   9.6564   56.789   13.060 -1.334621 16.24212 
1 1 1   15    9    5 o   91.694   4.5357   99.529   9.7890  103.782   13.346   94.576   14.401   93.217   6.1169   88.776   6.9478 4.441162 9.256754 
1 1 1   15    9    6 o   81.579   6.1465   79.602   11.715  109.709   23.823   69.999   13.454   94.386   10.926   76.133   7.6103 18.25272 13.31481 
1 1 1   15    9    7 o  158.529   4.0265  297.133   15.024  259.179   26.582  314.949   18.212  146.961   7.7118  163.066   4.7451 -16.10486 9.054760 
1 1 1   15    9    8 o  196.176   3.8625  454.850   17.834  472.102   32.679  447.532   21.284  198.901   6.9804  194.404   4.6515 4.496170 8.388247 
1 1 1   15    9    9 o   62.565   7.6064   47.485   10.971   67.732   20.937   39.823   12.880   73.309   12.587   56.579   10.040 16.72991 16.10104 
1 1 1   15    9   10 o  167.532   3.7181  331.619   14.661   0.0000   0.0000  331.619   14.661  ?   ?   167.532   3.7181 0.000000 3.718101 
1 1 1   15    9   11 o  122.418   3.6757  177.048   10.591  209.775   24.442  169.483   11.751  132.109   7.8968  119.708   4.1708 12.40149 8.930587 
1 1 1   15    9   12 o  163.291   3.2798  314.755   12.605  309.042   27.195  316.318   14.226  160.872   7.1823  163.629   3.6938 -2.757248 8.076503 
1 1 1   15    9   13 o  132.329   3.5065  206.795   10.921  218.865   25.049  203.962   12.136  134.956   7.9204  131.362   3.9251 3.594772 8.839686 
1 1 1   15    9   14 o  137.900   3.4582  224.546   11.224  243.617   25.578  219.998   12.491  142.510   7.6538  136.435   3.8898 6.074692 8.585490 
1 1 1   15    9   15 o   48.639   7.4898   28.907   8.2992   11.302   19.693   32.709   9.1516   37.815   14.948   51.741   7.7536 -13.92585 16.83966 
1 1 1   15    9   16 o   82.260   4.6123   80.364   8.8939   81.594   21.600   80.113   9.7596   80.975   11.671   82.051   5.0786 -1.076576 12.72764 
1 1 1   15    9   17 o  136.243   3.4446  219.203   11.046  263.824   26.309  209.654   12.171  148.310   7.5620  133.180   3.8826 15.12961 8.500471 
1 1 1   15    9   18 o   55.221   6.3893   36.793   8.1509   38.840   19.794   36.375   8.9445   54.703   14.948   54.743   7.1098 -0.4010773E-01 16.55287 
1 1 1   15    9   19 f   89.945   4.2826   95.758   9.0663   80.316   21.583   99.066   9.9905   80.135   11.796   91.321   4.6636 -11.18513 12.68439 
1 1 1   15    9   20 o   49.170   8.3799   29.873   9.3505   32.704   21.347   29.201   10.401   50.523   16.006   48.315   9.4851 2.207676 18.60564 
1 1 1   15    9   21 o   16.929   8.1579 -14.3637   9.6663   0.0000   0.0000 -14.3637   9.6663  ?   ?    16.929   8.1579 0.000000 8.157883 
1 1 1   15    9   22 o   44.888   12.372   25.960   13.492   0.0000   0.0000   25.960   13.492  ?   ?    44.888   12.372 0.000000 12.37225 
1 1 1   15    9   23 o   87.817   5.0689   92.077   10.432  104.962   22.030   88.351   11.845   91.789   10.379   85.797   5.9015 5.992180 11.93987 
1 1 1   15    9   24 o   60.602   7.2587   44.922   10.148   52.518   20.780   42.544   11.628   62.606   14.402   58.473   8.7156 4.133232 16.83354 
1 1 1   15    9   25 o   49.266   6.7896   29.801   7.6639   12.850   21.030   32.397   8.2299   38.122   15.321   51.340   6.9926 -13.21844 16.84166 
1 1 1   15    9   26 o   75.324   4.6104   67.914   8.1343   51.439   21.594   70.638   8.7811   60.752   15.153   76.747   4.8866 -15.99466 15.92110 
1 1 1   15    9   27 o   85.500   4.1600   87.111   8.3716   74.276   22.683   89.135   9.0075   73.920   13.536   86.301   4.4496 -12.38117 14.24888 
1 1 1   15    9   28 o   56.564   5.5178   38.952   7.2525   29.401   20.814   40.272   7.7374   45.522   15.845   57.423   5.8045 -11.90090 16.87471 
1 1 1   15    9   29 o   51.657   5.9125   32.838   7.0591   37.727   21.340   32.238   7.4802   49.831   16.026   51.000   6.3705 -1.169155 17.24620 
1 1 1   15    9   30 f   25.661   8.9926   7.8795   6.7095   19.305   21.311   6.6223   7.0690   38.740   15.475   24.637   9.1482 14.10301 17.97681 
1 1 1   15    9   31 o   83.801   4.0627   84.412   8.0132  125.434   23.855   79.195   8.5076   95.977   10.744   80.870   4.4873 15.10767 11.64372 
1 1 1   15    9   32 o   18.183   7.9480  -0.2023   6.4511   7.5733   22.787  -0.8798   6.7263   32.974   14.653   18.101   8.0061 14.87381 16.69756 
1 1 1   15    9   33 o   28.989   10.965   10.759   10.254   4.5056   22.726   12.357   11.490   31.284   14.203   30.539   11.594 0.7455044 18.33437 
1 1 1   15    9   34 o   30.384   11.030   13.003   10.184   34.297   23.136   7.8855   11.341   42.079   16.329   27.128   11.122 14.95071 19.75679 
1 1 1   15    9   35 o   46.493   9.9625   31.367   10.574   37.919   24.355   29.845   11.738   42.316   16.657   44.085   11.269 -1.768646 20.11089 
1 1 1   15    9   36 o   27.368   10.877   9.8036   10.478   15.162   24.383   8.5899   11.604   32.776   14.812   26.990   11.176 5.786692 18.55591 
1 1 1   15    9   37 o   21.256   8.6534   4.4116   6.8047   21.526   24.780   3.0158   7.0767   33.872   15.150   20.410   8.6086 13.46238 17.42520 
1 1 1   15    9   38 f   21.205   8.4292   4.9891   6.2941   11.720   24.768   4.5244   6.5077   30.281   14.129   20.949   8.4866 9.331738 16.48186 
1 1 1   15    9   39 o   23.152   8.7037   7.2251   6.4377  -6.2589   24.510   8.2243   6.6719   25.787   12.558   24.186   8.9051 1.600727 15.39506 
1 1 1   15   10    0 o  116.351   5.4213  160.687   14.773  160.687   14.773  160.687   14.773  116.351   5.4213  116.351   5.4213 0.000000 0.000000 
1 1 1   15   10    1 o   59.339   8.0438   43.044   10.945   24.710   20.856   50.012   12.857   45.529   15.860   63.824   8.7924 -18.29565 18.13437 
1 1 1   15   10    2 o   96.782   5.2515  111.560   11.918   88.318   22.487  120.639   14.054   84.056   11.682  100.484   5.9692 -16.42746 13.11849 
1 1 1   15   10    3 o   65.513   7.2252   51.970   10.956   39.747   21.712   56.145   12.690   55.066   15.878   67.888   8.1016 -12.82188 17.82579 
1 1 1   15   10    4 o   60.266   7.7162   44.248   10.694   64.698   21.318   37.371   12.362   71.152   13.216   54.683   9.9721 16.46910 16.55591 
1 1 1   15   10    5 o   81.643   5.8121   79.703   11.096   78.291   22.012   80.183   12.847   78.844   12.260   81.668   6.7440 -2.824066 13.99237 
1 1 1   15   10    6 o   34.809   10.409   14.982   9.1876   8.6670   20.521   16.565   10.275   36.853   15.018   36.562   11.024 0.2914619 18.62978 
1 1 1   15   10    7 o  109.776   4.4578  142.742   11.518  168.142   22.541  133.767   13.399  117.984   8.1675  105.978   5.3896 12.00652 9.785493 
1 1 1   15   10    8 o   80.039   5.7840   76.599   10.823   75.539   21.456   76.961   12.534   77.466   12.169   80.010   6.7181 -2.543846 13.90030 
1 1 1   15   10    9 o  151.177   3.3938  269.969   12.076  248.139   25.714  276.146   13.678  143.658   7.6322  152.823   3.8027 -9.165482 8.527082 
1 1 1   15   10   10 o  177.926   3.6710  374.197   15.374   0.0000   0.0000  374.197   15.374  ?   ?   177.926   3.6710 0.000000 3.671028 
1 1 1   15   10   11 o  178.094   3.2515  374.558   13.629  378.263   30.173  373.609   15.277  177.774   7.2112  177.788   3.6507 -0.1484680E-01 8.082643 
1 1 1   15   10   12 o  146.979   3.3682  255.186   11.652  251.975   26.158  255.981   13.015  144.716   7.7073  147.141   3.7580 -2.424591 8.574708 
1 1 1   15   10   13 o  117.004   3.6693  161.839   10.105  159.242   22.949  162.463   11.254  114.619   8.5688  117.167   4.0811 -2.547470 9.491014 
1 1 1   15   10   14 o   79.742   4.7565   75.679   8.8867   80.091   20.696   74.682   9.8400   80.075   11.295   79.104   5.3160 0.9709091 12.48344 
1 1 1   15   10   15 o   21.175   8.9590   0.6508   7.7028 -15.7154   18.974   3.8805   8.4286   26.513   12.369   24.355   9.7310 2.158596 15.73835 
1 1 1   15   10   16 o   45.793   7.8075   25.890   8.1133   21.534   19.590   26.792   8.9137   43.032   15.338   46.430   8.4687 -3.398689 17.52060 
1 1 1   15   10   17 o   56.809   7.3258   39.370   9.5670   74.313   20.443   29.571   10.826   76.714   11.692   48.421   9.8346 28.29272 15.27797 
1 1 1   15   10   18 o   42.752   10.367   23.316   10.324   0.0000   0.0000   23.316   10.324  ?   ?    42.752   10.367 0.000000 10.36685 
1 1 1   15   10   19 o   37.626   9.4519   17.984   8.3597   0.0000   0.0000   17.984   8.3597  ?   ?    37.626   9.4519 0.000000 9.451924 
1 1 1   15   10   20 o   48.130   8.3225   28.912   9.0867   45.947   20.931   24.956   10.087   58.204   15.136   44.180   9.9406 14.02414 18.10878 
1 1 1   15   10   21 o   30.966   10.121   11.651   8.4904  -6.3055   19.513   15.844   9.4298   29.414   13.276   35.304   10.542 -5.890152 16.95251 
1 1 1   15   10   22 o  138.748   3.2874  228.038   10.736  264.665   25.635  220.247   11.822  147.360   7.4147  136.243   3.6868 11.11729 8.280706 
1 1 1   15   10   23 o   66.459   4.9376   53.117   7.6683   69.630   20.064   50.292   8.2983   72.648   12.164   64.484   5.5207 8.163284 13.35828 
1 1 1   15   10   24 o   98.479   4.7588  116.119   11.030  101.026   22.171  121.083   12.716   88.224   10.909  100.176   5.4131 -11.95153 12.17854 
1 1 1   15   10   25 o   35.735   8.5705   16.572   7.1158   5.6762   19.971   18.156   7.6156   33.170   14.241   37.352   8.8061 -4.182102 16.74399 
1 1 1   15   10   26 o   81.939   4.1781   80.577   8.0310  103.342   21.472   76.874   8.6595   88.579   10.504   79.854   4.6271 8.724434 11.47773 
1 1 1   15   10   27 o   29.963   9.0272   11.776   6.8915   16.318   19.686   11.142   7.3570   36.822   14.815   29.322   9.4080 7.500162 17.54989 
1 1 1   15   10   28 o   19.851   8.3814   1.5247   6.7190 -15.0596   20.139   3.6018   7.1273   25.599   12.184   21.886   8.8760 3.713007 15.07401 
1 1 1   15   10   29 o   95.953   3.8568  110.749   8.7102  103.835   23.600  111.839   9.3719   84.731   12.184   96.268   4.1362 -11.53639 12.86728 
1 1 1   15   10   30 o   46.724   6.5192   27.938   6.9740   24.657   21.332   28.331   7.3796   38.672   15.470   46.838   6.9008 -8.165890 16.93967 
1 1 1   15   10   31 o   30.082   8.8101   12.611   6.6379  -7.0870   21.868   14.610   6.9666   27.151   12.856   32.285   8.8871 -5.134871 15.62892 
1 1 1   15   10   32 o   38.381   7.6920   19.996   6.7066   53.107   22.257   16.689   7.0335   51.557   16.345   34.376   8.6888 17.18111 18.51085 
1 1 1   15   10   33 o   24.179   8.8215   7.6439   6.5259 -25.8862   22.462   10.735   6.8201   22.985   11.358   27.462   9.0754 -4.477308 14.53811 
1 1 1   15   10   34 o   14.032   6.7350  -7.2191   6.4375   11.566   23.515  -8.7410   6.6932   30.644   14.112   13.817   6.6898 16.82754 15.61776 
1 1 1   15   10   35 o   24.454   9.2694   8.1387   7.3371  -9.2790   23.286   10.059   7.7310   25.269   12.291   26.272   9.5990 -1.002787 15.59542 
1 1 1   15   10   36 o   28.670   9.0832   12.564   6.8745   12.911   23.344   12.531   7.1935   29.446   13.732   28.505   9.3158 0.9411793 16.59363 
1 1 1   15   10   37 o   34.738   8.6629   18.294   7.0589   73.274   24.533   13.331   7.3706   52.278   17.210   28.949   9.4283 23.32867 19.62297 
1 1 1   15   11    0 o   75.186   11.671   71.784   19.171   71.784   19.171   71.784   19.171   75.186   11.671   75.186   11.671 0.000000 0.000000 
1 1 1   15   11    1 o  103.138   6.0653  127.380   14.659  114.628   20.764  140.051   20.698   96.719   9.2333  107.397   8.2512 -10.67774 12.38291 
1 1 1   15   11    2 o  108.859   4.4737  140.538   11.462  134.828   21.960  142.676   13.438  105.069   8.9659  109.534   5.2125 -4.464211 10.37099 
1 1 1   15   11    3 o  106.962   5.9878  136.918   15.014  157.555   22.702  120.876   20.016  113.817   8.5367   99.580   8.6254 14.23625 12.13559 
1 1 1   15   11    4 o   27.018   9.7452   7.6296   7.9313   15.920   19.381   5.9619   8.6925   39.632   15.055   26.205   10.052 13.42726 18.10235 
1 1 1   15   11    5 o   41.605   8.6032   21.681   8.1465   3.8038   19.477   25.471   8.9686   33.731   14.257   45.137   8.7579 -11.40669 16.73246 
1 1 1   15   11    6 o  105.643   3.8475  132.107   9.5667  161.188   21.368  124.816   10.699  115.365   7.9172  102.590   4.4309 12.77565 9.072780 
1 1 1   15   11    7 o   26.024   9.6121   6.6854   7.7837   3.0504   17.833   7.5408   8.6512   32.169   13.622   27.476   10.137 4.693529 16.97998 
1 1 1   15   11    8 o   98.292   4.0489  114.450   9.3670  135.579   21.198  109.324   10.442  105.446   8.6165   95.970   4.6226 9.476555 9.778163 
1 1 1   15   11    9 o   59.005   6.0080   41.988   8.2273   37.371   19.035   43.049   9.1235   53.139   14.716   59.603   6.6151 -6.464039 16.13427 
1 1 1   15   11   10 o   50.935   7.7737   31.961   9.0241   0.0000   0.0000   31.961   9.0241  ?   ?    50.935   7.7737 0.000000 7.773664 
1 1 1   15   11   11 o   98.834   4.6783  116.039   10.883   97.810   20.121  123.577   12.939   88.886   9.7793  101.691   5.4254 -12.80527 11.18349 
1 1 1   15   11   12 o   48.905   8.6109   29.846   9.5498   29.108   18.642   30.109   11.120   47.270   14.956   48.694   10.036 -1.423759 18.01104 
1 1 1   15   11   13 o   22.893   10.213  -3.5349   11.183 -22.3097   17.793   8.7243   14.378   23.510   11.261   32.387   12.782 -8.877230 17.03488 
1 1 1   15   11   14 o   62.242   6.7158   47.097   9.6826   68.867   19.960   40.398   11.073   73.208   12.000   57.032   8.5091 16.17570 14.71042 
1 1 1   15   11   15 o   32.602   11.100   12.625   10.196   0.0000   0.0000   12.625   10.196  ?   ?    32.602   11.100 0.000000 11.10043 
1 1 1   15   11   16 o   56.356   6.7713   38.839   8.8020   0.0000   0.0000   38.839   8.8020  ?   ?    56.356   6.7713 0.000000 6.771326 
1 1 1   15   11   17 o  105.198   4.4678  131.818   11.062  137.009   23.614  130.358   12.521  104.574   9.7044  104.426   5.0944 0.1481705 10.96028 
1 1 1   15   11   18 o   91.201   4.7454   99.594   10.151   76.131   21.146  106.620   11.572   76.096   12.220   94.196   5.2401 -18.10014 13.29607 
1 1 1   15   11   19 o   66.255   5.0979   52.924   7.8888   39.685   19.725   55.444   8.6071   52.896   15.098   67.711   5.4468 -14.81478 16.05061 
1 1 1   15   11   20 o   21.650   8.9892   2.1568   7.5348   0.0000   0.0000   2.1568   7.5348  ?   ?    21.650   8.9892 0.000000 8.989177 
1 1 1   15   11   21 o   47.549   6.6978   28.136   7.2881   17.390   19.057   29.976   7.8876   38.171   14.818   48.969   7.0464 -10.79771 16.40798 
1 1 1   15   11   22 o   18.770   8.2040  -0.6204   6.8722 -23.0959   18.541   2.9593   7.3993   23.141   11.187   21.936   8.9874 1.204601 14.35019 
1 1 1   15   11   23 f   18.966   8.2639  -0.2965   6.9248 -30.2741   18.647   4.4989   7.4581   21.617   10.616   23.095   9.1771 -1.477654 14.03301 
1 1 1   15   11   24 o   58.097   7.1381   42.741   9.5553   36.588   19.216   44.762   11.014   48.114   15.180   58.854   8.1711 -10.73953 17.23965 
1 1 1   15   11   25 o   25.781   8.9187   8.3226   6.5895   10.718   18.915   7.9918   7.0299   32.942   13.994   25.638   9.1828 7.303808 16.73751 
1 1 1   15   11   26 o   15.900   7.3263  -3.6836   6.3484  -6.2145   18.928  -3.3629   6.7387   26.472   12.352   16.621   7.6175 9.850340 14.51166 
1 1 1   15   11   27 o   21.447   8.4950   4.3975   6.3716   8.6187   19.967   3.9189   6.7231   31.226   13.804   21.342   8.6329 9.883648 16.28099 
1 1 1   15   11   28 o   21.546   8.4706   4.7762   6.2910   1.6472   20.050   5.1179   6.6256   28.313   13.036   22.104   8.6920 6.208746 15.66795 
1 1 1   15   11   29 o   49.753   5.9798   31.829   6.8622   26.118   20.724   32.533   7.2724   36.835   15.060   50.072   6.3110 -13.23691 16.32910 
1 1 1   15   11   30 f   34.395   8.3544   16.885   6.6961   21.277   20.529   16.362   7.0835   33.809   14.475   33.493   8.8519 0.3159485 16.96719 
1 1 1   15   11   31 o   32.490   8.6758   15.527   6.7594   13.285   20.667   15.796   7.1528   30.156   13.632   32.512   9.0267 -2.356024 16.34971 
1 1 1   15   11   32 f   33.909   8.7695   17.209   7.0513 -14.6615   22.055   20.838   7.4419   23.486   11.537   37.601   8.5962 -14.11424 14.38714 
1 1 1   15   11   33 o   13.634   6.6003  -7.9098   6.5079  -7.1524   22.134  -7.9814   6.8089   24.347   11.874   14.000   6.7710 10.34739 13.66873 
1 1 1   15   11   34 f   29.826   8.9848   14.048   6.8272 -12.3365   22.266   16.786   7.1727   23.020   11.362   32.641   9.0311 -9.620821 14.51409 
1 1 1   15   11   35 o   20.459   8.5135   4.7276   6.7803 -33.1767   23.428   8.1926   7.0834   20.362   10.280   23.425   9.0505 -3.063103 13.69633 
1 1 1   15   12    0 o   45.842   11.800   29.410   11.004   29.410   11.004   29.410   11.004   45.842   11.800   45.842   11.800 0.000000 0.000000 
1 1 1   15   12    1 o   79.944   4.5692   76.283   8.5618   69.767   11.997   83.045   12.222   75.792   6.7976   82.909   6.3106 -7.116501 9.275303 
1 1 1   15   12    2 o  116.840   3.6114  161.774   9.9316  159.038   13.839  164.679   14.261  115.455   5.0927  117.465   5.1582 -2.009178 7.248658 
1 1 1   15   12    3 o  126.067   4.1507  188.762   12.316  175.164   22.158  194.841   14.815  119.775   7.9042  127.842   4.9237 -8.067482 9.312311 
1 1 1   15   12    4 o   72.691   5.9562   63.780   10.101   86.703   19.056   54.821   11.912   83.141   9.9347   66.779   7.7214 16.36205 12.58242 
1 1 1   15   12    5 o  125.513   5.1862  188.149   15.321  182.942   21.747  193.280   21.588  122.540   7.5773  126.117   7.3038 -3.577194 10.52430 
1 1 1   15   12    6 o   53.413   8.0032   35.457   9.7514   35.518   17.841   35.432   11.645   51.192   14.272   52.764   9.7351 -1.572323 17.27586 
1 1 1   15   12    7 o   55.527   7.5863   38.102   9.6554   51.892   18.512   32.949   11.317   62.503   13.007   50.776   9.8244 11.72687 16.30021 
1 1 1   15   12    8 o  101.225   4.6091  122.111   10.981  161.380   21.864  108.863   12.699  114.597   8.1593   95.103   5.6996 19.49414 9.952868 
1 1 1   15   12    9 o   67.946   6.0748   55.977   9.6124   33.629   18.838   63.844   11.177   49.476   14.929   72.400   6.6329 -22.92414 16.33628 
1 1 1   15   12   10 o  110.477   5.0203  145.971   13.054   0.0000   0.0000  145.971   13.054  ?   ?   110.477   5.0203 0.000000 5.020350 
1 1 1   15   12   11 o   98.179   4.5846  115.050   10.594  108.507   21.141  117.244   12.242   92.612   9.8500   98.750   5.2863 -6.138680 11.17885 
1 1 1   15   12   12 f  110.131   4.1173  144.473   10.673   0.0000   0.0000  144.473   10.673  ?   ?   110.131   4.1173 0.000000 4.117297 
1 1 1   15   12   13 o   77.992   5.1412   73.319   9.3846   0.0000   0.0000   73.319   9.3846  ?   ?    77.992   5.1412 0.000000 5.141157 
1 1 1   15   12   14 o   34.617   10.156   15.669   8.8146   10.541   18.609   17.152   10.009   34.788   14.253   36.088   10.880 -1.300434 17.93108 
1 1 1   15   12   15 o   33.526   10.087   14.697   8.6094   1.2352   18.050   18.661   9.7955   30.186   13.242   37.415   10.626 -7.229353 16.97830 
1 1 1   15   12   16 f   94.107   4.0550  105.843   8.9816   95.738   20.761  108.170   9.9622   85.366   10.558   94.984   4.4561 -9.618576 11.45967 
1 1 1   15   12   17 o   19.436   8.7842  -3.2373   8.5770   18.716   17.771  -9.9043   9.7932   37.990   14.420   18.121   8.5871 19.86881 16.78290 
1 1 1   15   12   18 o   49.902   8.1612   32.120   9.2541   54.981   19.311   25.305   10.544   61.354   13.717   43.013   10.505 18.34101 17.27769 
1 1 1   15   12   19 o   47.202   8.5373   29.234   9.1356   10.608   18.312   35.407   10.541   33.224   13.922   51.790   8.9727 -18.56554 16.56272 
1 1 1   15   12   20 o   41.111   7.6777   22.028   7.1559   14.462   18.375   23.381   7.7692   34.636   14.174   42.153   8.1253 -7.516998 16.33739 
1 1 1   15   12   21 o   28.485   9.1626   10.831   6.9749   15.715   18.447   10.017   7.5342   34.767   14.211   27.738   9.5399 7.029678 17.11635 
1 1 1   15   12   22 o   59.165   5.3310   43.467   7.3440   58.441   19.266   40.921   7.9438   60.708   13.796   56.995   6.0124 3.712761 15.04959 
1 1 1   15   12   23 o   36.390   8.2547   18.118   6.9076   9.5969   18.891   19.434   7.4216   31.021   13.579   37.515   8.5901 -6.494251 16.06822 
1 1 1   15   12   24 o   35.526   8.2267   17.488   6.7435   2.8138   18.875   19.635   7.2200   28.015   12.806   37.604   8.3726 -9.589207 15.29979 
1 1 1   15   12   25 o   79.606   4.3288   78.052   8.0803   86.339   22.039   76.766   8.6851   71.476   13.597   78.622   4.7151 -7.145805 14.39163 
1 1 1   15   12   26 o   62.955   5.0978   50.037   7.4889   47.247   20.897   50.448   8.0217   46.483   15.891   62.894   5.4735 -16.41148 16.80760 
1 1 1   15   12   27 o   37.146   8.2475   19.876   7.0228   20.490   20.100   19.791   7.4952   32.353   14.089   36.577   8.8108 -4.223633 16.61694 
1 1 1   15   12   28 o   58.005   5.5593   43.691   7.4968   60.059   20.914   41.278   8.0305   51.385   15.777   55.721   6.2298 -4.336082 16.96236 
1 1 1   15   12   29 o   45.155   7.1280   28.439   7.3243   64.247   20.898   23.425   7.8203   52.584   15.692   39.444   8.6608 13.13971 17.92381 
1 1 1   15   12   30 o   26.973   9.0375   11.556   6.7574   10.509   20.124   11.689   7.1739   26.924   12.619   26.953   9.3068 -0.2850723E-01 15.67957 
1 1 1   15   12   31 o   27.497   10.900   13.886   10.497   2.5625   20.881   17.716   12.144   24.566   11.875   29.556   11.721 -4.990059 16.68572 
1 1 1   15   12   32 o   20.060   9.2665   1.0213   10.252   4.1171   20.744   0.0209   11.792   24.263   11.755   20.498   9.6236 3.765461 15.19182 
1 1 1   15   12   33 o   19.729   9.1642   0.9849   10.234 -10.4492   21.030   4.5328   11.714   21.329   10.616   21.763   9.9994 -0.4336376 14.58384 
1 1 1   15   13    0 o   20.824   12.269   6.1134   10.248   6.1134   10.248   6.1134   10.248   20.824   12.269   20.824   12.269 0.000000 0.000000 
1 1 1   15   13    1 o   64.603   5.3802   50.700   8.1065   52.842   11.376   48.491   11.554   64.997   7.5787   61.967   8.1174 3.029968 11.10531 
1 1 1   15   13    2 o   38.117   8.7053   18.897   7.6386   16.352   10.704   21.538   10.903   35.240   11.353   39.921   11.167 -4.681229 15.92404 
1 1 1   15   13    3 o   22.727   9.1121   3.8485   7.4188  -3.2543   10.251   11.659   10.750   21.485   9.6667   31.296   11.337 -9.811079 14.89851 
1 1 1   15   13    4 o   29.503   9.4619   11.050   7.4422   16.688   10.316   4.9324   10.747   35.449   11.114   26.461   10.835 8.988712 15.52119 
1 1 1   15   13    5 o  107.941   3.7558  138.941   9.5419  136.878   13.102  141.271   13.924  106.483   5.2278  107.907   5.5005 -1.423500 7.588486 
1 1 1   15   13    6 o   33.625   9.9690   14.946   8.4545   17.313   10.299   10.053   14.805   35.924   11.078   32.087   12.870 3.836155 16.98121 
1 1 1   15   13    7 o   26.438   9.7680   7.7383   8.0396   9.8464   9.9794   3.8401   13.570   29.320   10.873   27.881   11.849 1.439041 16.08136 
1 1 1   15   13    8 o   45.298   10.076   27.524   10.465   0.0000   0.0000   27.524   10.465  ?   ?    45.298   10.076 0.000000 10.07605 
1 1 1   15   13    9 o   45.155   9.8929   27.347   10.224   0.0000   0.0000   27.347   10.224  ?   ?    45.155   9.8929 0.000000 9.892890 
1 1 1   15   13   10 o  100.003   5.1937  121.594   12.182   0.0000   0.0000  121.594   12.182  ?   ?   100.003   5.1937 0.000000 5.193662 
1 1 1   15   13   11 o   69.350   5.7765   59.220   9.3431   86.873   19.432   50.904   10.656   80.326   10.532   63.455   7.2655 16.87116 12.79472 
1 1 1   15   13   12 o   81.545   5.1626   81.204   9.8575   73.211   19.818   83.831   11.363   71.926   12.139   82.409   5.8972 -10.48320 13.49544 
1 1 1   15   13   13 o   40.666   9.4922   22.546   8.9200   26.427   17.896   21.263   10.289   41.297   14.666   38.798   10.846 2.498360 18.24092 
1 1 1   15   13   14 o   52.960   7.5366   36.243   9.1294   27.712   18.216   39.105   10.550   41.658   14.796   54.403   8.5187 -12.74575 17.07345 
1 1 1   15   13   15 o   19.699   8.4088   1.3031   6.8902  -2.6876   17.328   2.0525   7.5094   26.634   12.210   20.891   8.8428 5.743086 15.07542 
1 1 1   15   13   16 o   64.421   5.2165   51.380   7.8417   26.137   18.843   56.668   8.6240   39.556   14.887   67.506   5.4749 -27.94949 15.86145 
1 1 1   15   13   17 o   31.849   8.9447   14.161   6.9813   23.924   17.784   12.383   7.5907   37.858   14.412   29.764   9.5569 8.093782 17.29261 
1 1 1   15   13   18 o   81.917   4.2460   82.031   8.1584   69.080   19.755   84.694   8.9579   65.532   13.263   82.968   4.6053 -17.43576 14.04005 
1 1 1   15   13   19 o   38.975   7.9218   20.845   7.0194   48.802   18.593   16.198   7.5804   51.917   14.603   33.395   9.3000 18.52200 17.31312 
1 1 1   15   13   20 o   49.187   6.2436   31.501   7.0655   30.797   18.644   31.619   7.6350   39.190   14.795   48.839   6.8288 -9.648586 16.29492 
1 1 1   15   13   21 f   75.191   4.8767   70.979   8.5840   0.0000   0.0000   70.979   8.5840  ?   ?    75.191   4.8767 0.000000 4.876688 
1 1 1   15   13   22 o   30.335   8.8744   13.824   6.7386  -3.3634   18.508   16.451   7.2352   24.430   11.642   32.991   9.0467 -8.560877 14.74369 
1 1 1   15   13   23 o   29.882   8.9948   13.743   6.8443   41.266   18.683   9.4763   7.3557   42.044   14.980   25.288   9.3433 16.75598 17.65460 
1 1 1   15   13   24 o   19.881   9.0034   0.7300   9.0625  -4.5517   18.817   2.3249   10.341   23.344   11.282   21.476   9.6814 1.868139 14.86651 
1 1 1   15   13   25 o   33.100   10.695   19.661   9.4948 -12.6875   19.473   29.749   10.875   21.618   10.662   40.881   11.042 -19.26349 15.34930 
1 1 1   15   13   26 o   41.037   10.268   28.974   9.8939   28.195   19.605   29.240   11.460   31.668   13.849   38.922   11.622 -7.253822 18.07921 
1 1 1   15   13   27 o   17.334   8.3238  -5.6834   9.8604  -5.7114   19.083  -5.6732   11.517   21.905   10.754   18.507   8.9146 3.398542 13.96867 
1 1 1   15   13   28 o   38.953   10.862   28.903   10.334   30.182   19.877   28.429   12.097   30.403   13.586   35.806   12.091 -5.403244 18.18732 
1 1 1   15   13   29 o   29.335   10.976   18.554   10.215  -4.7743   20.359   26.403   11.809   21.488   10.653   33.759   11.922 -12.27141 15.98774 
1 1 1   15   13   30 o   21.280   9.6272   6.2100   10.331   0.6151   20.149   8.2056   12.033   21.792   10.766   22.405   10.235 -0.6122036 14.85455 
1 1 1   15   13   31 o   25.535   10.626   15.138   10.564 -13.3948   20.281   25.763   12.376   19.399   9.7647   30.903   11.957 -11.50379 15.43723 
1 1 1   15   14    0 o   19.238   11.746   4.2882   10.078   4.2882   10.078   4.2882   10.078   19.238   11.746   19.238   11.746 0.000000 0.000000 
1 1 1   15   14    1 o   19.248   8.4165   0.1269   7.2395  -1.4191   10.367   1.5983   10.114   21.662   9.7361   22.961   9.9963 -1.298342 13.95413 
1 1 1   15   14    2 o   38.462   9.3258   20.591   8.3551   23.010   10.475   16.363   13.852   39.686   10.887   33.753   12.750 5.932331 16.76564 
1 1 1   15   14    3 o   56.582   7.6575   41.909   9.9359   38.239   13.710   45.969   14.420   50.718   11.720   56.198   11.294 -5.480236 16.27604 
1 1 1   15   14    4 o   23.465   9.8304   3.9323   9.1275   20.142   12.819 -12.7387   13.000   36.337   12.446   20.007   9.5940 16.33086 15.71459 
1 1 1   15   14    5 o   24.484   9.5148   6.6130   7.8643   2.8787   12.668   8.9548   10.031   25.414   11.122   27.437   10.723 -2.022755 15.44949 
1 1 1   15   14    6 f   17.388   7.8579  -2.0494   6.8616   3.7277   9.6816  -7.8799   9.7263   23.649   10.027   18.195   8.6033 5.453516 13.21203 
1 1 1   15   14    7 f   32.706   8.9589   14.994   7.0998   14.527   9.9774   15.472   10.105   31.664   10.973   32.477   11.051 -0.8132153 15.57348 
1 1 1   15   14    8 o   51.403   7.0442   34.532   8.2983   38.339   10.269   27.370   14.086   53.060   8.5108   40.809   13.010 12.25097 15.54656 
1 1 1   15   14    9 o   53.337   6.0181   36.293   7.4229   39.082   10.382   33.376   10.616   53.409   8.5476   48.349   9.6671 5.059692 12.90402 
1 1 1   15   14   10 o   42.810   8.4739   25.411   8.2361   6.9043   12.896   38.160   10.703   26.883   11.490   52.169   9.0446 -25.28621 14.62295 
1 1 1   15   14   11 o   35.870   8.3725   18.054   6.9399   7.4771   9.8502   28.479   9.7792   25.598   10.415   44.218   9.6660 -18.61982 14.20929 
1 1 1   15   14   12 o   20.429   8.4154   3.5435   6.5316  -1.9600   9.2784   8.9500   9.1963   19.698   8.9938   26.186   10.258 -6.488214 13.64217 
1 1 1   15   14   13 o   28.069   9.0428   11.489   6.7917   6.7508   9.6390   16.161   9.5711   24.612   10.189   31.971   10.756 -7.359112 14.81527 
1 1 1   15   14   14 o   58.999   6.5091   46.041   8.8883   43.562   18.319   46.804   10.165   46.013   14.854   58.405   7.5728 -12.39159 16.67303 
1 1 1   15   14   15 o   31.525   9.7442   15.558   7.9625  -3.1116   17.070   20.751   9.0019   23.864   11.317   36.096   10.164 -12.23223 15.21105 
1 1 1   15   14   16 o   45.038   8.0253   29.060   8.1953   22.167   17.765   30.924   9.2370   32.480   13.666   45.530   8.9386 -13.04993 16.32999 
1 1 1   15   14   17 o   15.172   7.2995  -7.4794   7.6675 -47.2825   16.854   2.9089   8.6101   15.999   8.1437   20.789   9.1323 -4.790938 12.23597 
1 1 1   15   14   18 o   47.502   7.8208   32.747   8.4396   15.680   18.392   37.299   9.4987   28.459   12.863   50.108   8.3476 -21.64876 15.33405 
1 1 1   15   14   19 f   17.435   8.0443  -1.3836   7.6925  -0.2750   17.544  -1.6474   8.5591   23.196   11.129   18.070   8.3893 5.126057 13.93704 
1 1 1   15   14   20 o   62.233   6.1852   53.134   8.9398   47.212   18.808   54.862   10.161   40.955   14.971   61.899   7.1031 -20.94364 16.57034 
1 1 1   15   14   21 o   18.904   8.5614   1.5883   8.1954 -15.1015   18.785   5.5115   9.1078   20.060   9.9923   21.466   9.4118 -1.405884 13.72692 
1 1 1   15   14   22 o   18.394   8.0284   2.9108   6.5608   6.4590   17.838   2.3557   7.0554   23.464   11.248   18.372   8.1593 5.092146 13.89599 
1 1 1   15   14   23 o   18.705   8.7290   0.4326   9.4587  -2.7943   18.218   1.6235   11.067   21.180   10.420   19.941   9.3496 1.239374 13.99964 
1 1 1   15   14   24 o   19.632   9.0036   3.2693   9.4378   28.251   18.432  -5.6070   10.987   28.361   12.842   17.398   8.4581 10.96267 15.37734 
1 1 1   15   14   25 o   14.090   7.0298 -14.2482   9.4518 -36.7313   17.825  -5.4544   11.148   16.068   8.1970   17.291   8.4313 -1.222681 11.75919 
1 1 1   15   14   26 o   32.788   10.929   24.642   9.8831   9.3190   18.427   30.831   11.710   22.068   10.778   34.747   11.896 -12.67987 16.05207 
1 1 1   15   14   27 o   19.100   8.8828   4.0416   9.6637   2.2560   17.772   4.7912   11.515   20.221   10.012   19.799   9.3614 0.4218864 13.70676 
1 1 1   15   14   28 o   34.060   11.206   29.043   10.403   31.702   19.100   27.922   12.404   25.572   12.080   29.671   11.821 -4.098982 16.90162 
1 1 1   15   15    1 o   21.272   13.435   4.3187   14.348   4.3187   14.348   4.3187   14.348   21.272   13.435   21.272   13.435 0.000000 0.000000 
1 1 1   15   15    2 o   16.319   11.270  -9.2437   14.585  -9.2437   14.585  -9.2437   14.585   16.319   11.270   16.319   11.270 0.000000 0.000000 
1 1 1   15   15    3 o   17.750   11.215   2.5375   10.006   2.5375   10.006   2.5375   10.006   17.750   11.215   17.750   11.215 0.000000 0.000000 
1 1 1   15   15    4 o   55.197   8.9331   39.884   10.694   39.884   10.694   39.884   10.694   55.197   8.9331   55.197   8.9331 0.000000 0.000000 
1 1 1   15   15    5 o   14.426   9.7737  -3.9856   9.8693  -3.9856   9.8693  -3.9856   9.8693   14.426   9.7737   14.426   9.7737 0.000000 0.000000 
1 1 1   15   15    6 o   13.939   9.5267  -5.0848   9.8145  -5.0848   9.8145  -5.0848   9.8145   13.939   9.5267   13.939   9.5267 0.000000 0.000000 
1 1 1   15   15    7 o   58.748   8.2599   44.455   10.773   44.455   10.773   44.455   10.773   58.748   8.2599   58.748   8.2599 0.000000 0.000000 
1 1 1   15   15    8 o   14.267   9.6561  -3.6258   9.5826  -3.6258   9.5826  -3.6258   9.5826   14.267   9.6561   14.267   9.6561 0.000000 0.000000 
1 1 1   15   15    9 o   27.231   13.133   14.187   9.7722   14.187   9.7722   14.187   9.7722   27.231   13.133   27.231   13.133 0.000000 0.000000 
1 1 1   15   15   10 o   21.347   12.807   7.3868   11.551   7.3868   11.551   7.3868   11.551   21.347   12.807   21.347   12.807 0.000000 0.000000 
1 1 1   15   15   11 o   32.474   12.770   18.470   9.3634   18.470   9.3634   18.470   9.3634   32.474   12.770   32.474   12.770 0.000000 0.000000 
1 1 1   15   15   12 o   35.857   12.272   21.124   9.3023   21.124   9.3023   21.124   9.3023   35.857   12.272   35.857   12.272 0.000000 0.000000 
1 1 1   15   15   13 o   40.325   11.623   25.021   9.5682   25.021   9.5682   25.021   9.5682   40.325   11.623   40.325   11.623 0.000000 0.000000 
1 1 1   15   15   14 o   25.468   12.711   12.930   9.2767   12.930   9.2767   12.930   9.2767   25.468   12.711   25.468   12.711 0.000000 0.000000 
1 1 1   15   15   15 o   25.967   12.708   13.483   9.1994   13.483   9.1994   13.483   9.1994   25.967   12.708   25.967   12.708 0.000000 0.000000 
1 1 1   15   15   16 o   11.234   7.9562  -9.5164   8.7131  -9.5164   8.7131  -9.5164   8.7131   11.234   7.9562   11.234   7.9562 0.000000 0.000000 
1 1 1   15   15   17 o   9.2505   6.7590 -20.0172   9.0142 -20.0172   9.0142 -20.0172   9.0142   9.2505   6.7590   9.2505   6.7590 0.000000 0.000000 
1 1 1   15   15   18 o   13.118   9.0100  -4.2189   9.0261  -4.2189   9.0261  -4.2189   9.0261   13.118   9.0100   13.118   9.0100 0.000000 0.000000 
1 1 1   15   15   19 o   15.858   10.325   1.6286   9.3191   1.6286   9.3191   1.6286   9.3191   15.858   10.325   15.858   10.325 0.000000 0.000000 
1 1 1   15   15   20 o   15.333   10.973 -18.2113   18.260 -18.2113   18.260 -18.2113   18.260   15.333   10.973   15.333   10.973 0.000000 0.000000 
1 1 1   15   15   21 f   25.375   15.749   17.269   18.823   17.269   18.823   17.269   18.823   25.375   15.749   25.375   15.749 0.000000 0.000000 
1 1 1   15   15   22 o   31.767   17.489   30.032   18.939   30.032   18.939   30.032   18.939   31.767   17.489   31.767   17.489 0.000000 0.000000 
1 1 1   15   15   23 o   15.438   11.022 -13.6430   17.994 -13.6430   17.994 -13.6430   17.994   15.438   11.022   15.438   11.022 0.000000 0.000000 
1 1 1   15   15   24 f   20.264   13.643   7.6643   18.652   7.6643   18.652   7.6643   18.652   20.264   13.643   20.264   13.643 0.000000 0.000000 
1 1 1   15   15   25 o   13.206   9.6563 -28.8934   18.630 -28.8934   18.630 -28.8934   18.630   13.206   9.6563   13.206   9.6563 0.000000 0.000000 
1 1 1   16    0    0 o  135.118   7.1814  216.870   22.691  216.870   22.691  216.870   22.691  135.118   7.1814  135.118   7.1814 0.000000 0.000000 
1 1 1   16    0    1 f  147.587   4.8808  257.399   16.912  257.399   16.912  257.399   16.912  147.587   4.8808  147.587   4.8808 0.000000 0.000000 
1 1 1   16    0    2 o  163.599   4.7610  316.035   18.298  316.035   18.298  316.035   18.298  163.599   4.7610  163.599   4.7610 0.000000 0.000000 
1 1 1   16    0    3 o   33.098   14.757   18.723   12.197   18.723   12.197   18.723   12.197   33.098   14.757   33.098   14.757 0.000000 0.000000 
1 1 1   16    0    4 o  100.729   6.0183  120.839   14.152  120.839   14.152  120.839   14.152  100.729   6.0183  100.729   6.0183 0.000000 0.000000 
1 1 1   16    0    5 o  251.254   4.7562  744.359   28.104  744.359   28.104  744.359   28.104  251.254   4.7562  251.254   4.7562 0.000000 0.000000 
1 1 1   16    0    6 o  116.885   5.5578  162.060   15.211  162.060   15.211  162.060   15.211  116.885   5.5578  116.885   5.5578 0.000000 0.000000 
1 1 1   16    0    7 o   85.774   6.7315   88.324   13.397   88.324   13.397   88.324   13.397   85.774   6.7315   85.774   6.7315 0.000000 0.000000 
1 1 1   16    0    8 o   19.555   12.816  -2.1669   14.709  -2.1669   14.709  -2.1669   14.709   19.555   12.816   19.555   12.816 0.000000 0.000000 
1 1 1   16    0    9 o   27.172   15.418   11.486   15.275   11.486   15.275   11.486   15.275   27.172   15.418   27.172   15.418 0.000000 0.000000 
1 1 1   16    0   10 o   22.058   12.976   6.6224   11.434   6.6224   11.434   6.6224   11.434   22.058   12.976   22.058   12.976 0.000000 0.000000 
1 1 1   16    0   11 o   30.967   14.577   16.663   11.965   16.663   11.965   16.663   11.965   30.967   14.577   30.967   14.577 0.000000 0.000000 
1 1 1   16    0   12 o  101.767   9.2302  125.342   21.690  125.342   21.690  125.342   21.690  101.767   9.2302  101.767   9.2302 0.000000 0.000000 
1 1 1   16    0   13 o  155.283   7.2675  286.385   26.429  286.385   26.429  286.385   26.429  155.283   7.2675  155.283   7.2675 0.000000 0.000000 
1 1 1   16    0   14 f   66.947   8.1513   55.224   12.336   55.224   12.336   55.224   12.336   66.947   8.1513   66.947   8.1513 0.000000 0.000000 
1 1 1   16    0   15 o   14.313   9.8585  -8.1477   10.985  -8.1477   10.985  -8.1477   10.985   14.313   9.8585   14.313   9.8585 0.000000 0.000000 
1 1 1   16    0   16 o   25.429   13.683   10.961   11.328   10.961   11.328   10.961   11.328   25.429   13.683   25.429   13.683 0.000000 0.000000 
1 1 1   16    0   17 o  103.221   5.6608  126.767   13.658  126.767   13.658  126.767   13.658  103.221   5.6608  103.221   5.6608 0.000000 0.000000 
1 1 1   16    0   18 o  110.093   5.3973  143.936   13.909  143.936   13.909  143.936   13.909  110.093   5.3973  110.093   5.3973 0.000000 0.000000 
1 1 1   16    0   19 o   18.017   11.485   0.9685   10.770   0.9685   10.770   0.9685   10.770   18.017   11.485   18.017   11.485 0.000000 0.000000 
1 1 1   16    0   20 o   66.957   7.6521   55.002   11.652   55.002   11.652   55.002   11.652   66.957   7.6521   66.957   7.6521 0.000000 0.000000 
1 1 1   16    0   21 o  157.422   4.5887  292.832   16.969  292.832   16.969  292.832   16.969  157.422   4.5887  157.422   4.5887 0.000000 0.000000 
1 1 1   16    0   22 o   8.8851   6.5540 -31.6417   10.141 -31.6417   10.141 -31.6417   10.141   8.8851   6.5540   8.8851   6.5540 0.000000 0.000000 
1 1 1   16    0   23 o   12.767   8.9862 -12.0208   10.577 -12.0208   10.577 -12.0208   10.577   12.767   8.9862   12.767   8.9862 0.000000 0.000000 
1 1 1   16    0   24 o  115.413   5.2799  158.095   14.274  158.095   14.274  158.095   14.274  115.413   5.2799  115.413   5.2799 0.000000 0.000000 
1 1 1   16    0   25 o  119.135   5.3516  168.464   14.937  168.464   14.937  168.464   14.937  119.135   5.3516  119.135   5.3516 0.000000 0.000000 
1 1 1   16    0   26 o   29.911   13.760   15.572   10.625   15.572   10.625   15.572   10.625   29.911   13.760   29.911   13.760 0.000000 0.000000 
1 1 1   16    0   27 o  240.882   4.6240  685.250   26.194  685.250   26.194  685.250   26.194  240.882   4.6240  240.882   4.6240 0.000000 0.000000 
1 1 1   16    0   28 f   58.182   8.9764   42.947   11.422   42.947   11.422   42.947   11.422   58.182   8.9764   58.182   8.9764 0.000000 0.000000 
1 1 1   16    0   29 o   15.062   10.013  -2.5498   9.4957  -2.5498   9.4957  -2.5498   9.4957   15.062   10.013   15.062   10.013 0.000000 0.000000 
1 1 1   16    0   30 o   14.326   10.382 -37.0384   18.893 -37.0384   18.893 -37.0384   18.893   14.326   10.382   14.326   10.382 0.000000 0.000000 
1 1 1   16    0   31 o   59.232   17.029   52.440   20.588   52.440   20.588   52.440   20.588   59.232   17.029   59.232   17.029 0.000000 0.000000 
1 1 1   16    0   32 o   64.156   5.6157   49.973   8.3304   49.973   8.3304   49.973   8.3304   64.156   5.6157   64.156   5.6157 0.000000 0.000000 
1 1 1   16    0   33 o   12.665   8.1982  -0.0284   5.7612  -0.0284   5.7612  -0.0284   5.7612   12.665   8.1982   12.665   8.1982 0.000000 0.000000 
1 1 1   16    0   34 f   18.155   9.6704   5.8610   5.6048   5.8610   5.6048   5.8610   5.6048   18.155   9.6704   18.155   9.6704 0.000000 0.000000 
1 1 1   16    0   35 o   13.639   9.9262 -36.8234   18.304 -36.8234   18.304 -36.8234   18.304   13.639   9.9262   13.639   9.9262 0.000000 0.000000 
1 1 1   16    0   36 o   16.798   11.916 -20.4862   19.819 -20.4862   19.819 -20.4862   19.819   16.798   11.916   16.798   11.916 0.000000 0.000000 
1 1 1   16    0   37 o   38.288   19.532   34.449   22.171   34.449   22.171   34.449   22.171   38.288   19.532   38.288   19.532 0.000000 0.000000 
1 1 1   16    0   38 o   80.272   6.2305   80.264   11.609   80.264   11.609   80.264   11.609   80.272   6.2305   80.272   6.2305 0.000000 0.000000 
1 1 1   16    0   39 o   13.566   9.3570  -5.0441   9.9791  -5.0441   9.9791  -5.0441   9.9791   13.566   9.3570   13.566   9.3570 0.000000 0.000000 
1 1 1   16    0   40 o   26.679   13.670   16.076   10.888   16.076   10.888   16.076   10.888   26.679   13.670   26.679   13.670 0.000000 0.000000 
1 1 1   16    0   41 o   24.480   13.357   14.436   10.934   14.436   10.934   14.436   10.934   24.480   13.357   24.480   13.357 0.000000 0.000000 
1 1 1   16    0   42 o   19.654   12.174   8.7569   11.190   8.7569   11.190   8.7569   11.190   19.654   12.174   19.654   12.174 0.000000 0.000000 
1 1 1   16    1    0 f  185.093   4.5978  404.238   20.002  404.238   20.002  404.238   20.002  185.093   4.5978  185.093   4.5978 0.000000 0.000000 
1 1 1   16    1    1 f  143.940   3.4565  244.238   11.710  258.763   16.842  230.644   16.293  148.039   4.8335  139.753   4.9534 8.286285 6.920903 
1 1 1   16    1    2 o  176.302   3.3070  366.357   13.723  371.618   19.534  361.231   19.283  177.426   4.6776  174.928   4.6834 2.497925 6.619206 
1 1 1   16    1    3 o  252.248   3.8517  750.391   22.868  759.474   39.457  745.796   28.062  253.248   6.6196  251.337   4.7436 1.911163 8.143754 
1 1 1   16    1    4 o   33.140   10.616   12.850   9.3707   24.179   14.895   5.4281   12.056   44.453   13.244   29.258   11.655 15.19529 17.64170 
1 1 1   16    1    5 o   28.267   10.572   7.2411   9.4738  -0.0427   15.031   12.042   12.203   29.034   12.407   34.001   12.107 -4.966940 17.33537 
1 1 1   16    1    6 o  278.966   3.9672  917.943   26.048  918.211   44.047  917.799   32.302  278.410   6.7218  278.772   4.9230 -0.3614197 8.331783 
1 1 1   16    1    7 o  145.211   3.9076  248.712   13.355  241.320   21.672  253.239   16.958  142.760   6.4497  146.430   4.9204 -3.670319 8.112284 
1 1 1   16    1    8 o   40.502   11.217   20.265   11.059   25.028   14.649   13.955   16.862   45.047   13.058   38.106   14.133 6.941208 19.24199 
1 1 1   16    1    9 o   60.174   8.3028   43.847   11.446   29.180   15.008   64.240   17.697   48.341   12.936   72.517   10.689 -24.17563 16.78073 
1 1 1   16    1   10 f   60.213   6.8734   43.530   9.5666   47.733   15.353   40.862   12.231   62.255   10.874   57.838   9.3001 4.417419 14.30843 
1 1 1   16    1   11 o   87.592   4.9923   90.946   10.250  107.957   16.492   80.240   13.083   95.074   7.4290   81.985   6.8426 13.08893 10.10011 
1 1 1   16    1   12 o   33.996   13.711   6.7774   16.905   0.0000   0.0000   6.7774   16.905  ?   ?    33.996   13.711 0.000000 13.71082 
1 1 1   16    1   13 o   85.290   9.6255   88.021   18.985   0.0000   0.0000   88.021   18.985  ?   ?    85.290   9.6255 0.000000 9.625503 
1 1 1   16    1   14 o   51.308   7.2024   31.861   8.4582   16.986   11.835   47.388   12.092   37.717   11.915   62.518   8.4330 -24.80112 14.59724 
1 1 1   16    1   15 o   51.116   7.1535   31.624   8.3706   38.765   11.531   23.668   12.171   56.304   9.0044   43.548   11.647 12.75619 14.72217 
1 1 1   16    1   16 o   52.270   7.0813   33.032   8.4876   30.008   11.551   36.582   12.514   49.120   10.319   54.393   10.148 -5.272865 14.47256 
1 1 1   16    1   17 o  202.444   3.2019  483.268   15.257  487.388   21.495  479.085   21.657  203.110   4.4965  201.359   4.5697 1.750549 6.410954 
1 1 1   16    1   18 o   89.317   4.3505   94.232   9.1457   87.909   12.724  100.989   13.155   85.861   6.3412   92.102   6.1028 -6.240349 8.800864 
1 1 1   16    1   19 o  106.243   3.8115  133.218   9.5310  141.427   13.430  124.887   13.529  109.330   5.2189  102.542   5.6269 6.787674 7.674556 
1 1 1   16    1   20 o   66.038   5.4231   51.963   8.3549   34.455   11.382   72.422   12.303   52.874   9.4947   77.805   6.7864 -24.93045 11.67065 
1 1 1   16    1   21 o   25.545   9.4901   6.0716   7.6092   6.1144   10.366   6.0215   11.205   28.106   10.923   28.787   11.309 -0.6809807 15.72281 
1 1 1   16    1   22 o  156.221   3.2582  287.801   11.980  279.034   16.294  298.115   17.674  153.679   4.5048  158.814   4.7284 -5.135696 6.530770 
1 1 1   16    1   23 o  197.347   3.2074  459.246   14.898  464.577   21.014  453.860   21.124  198.296   4.5024  195.983   4.5795 2.313812 6.422085 
1 1 1   16    1   24 o  206.358   3.1953  502.160   15.519  503.275   21.928  501.042   21.967  206.379   4.5143  205.917   4.5325 0.4616852 6.397070 
1 1 1   16    1   25 o  117.591   3.7645  163.209   10.419  152.767   14.358  174.823   15.143  113.595   5.3702  121.530   5.2940 -7.934059 7.540875 
1 1 1   16    1   26 o  135.133   3.3312  215.429   10.595  212.768   14.545  218.438   15.465  134.146   4.6066  135.890   4.8353 -1.743378 6.678359 
1 1 1   16    1   27 o   93.970   3.9441  104.309   8.7234   96.106   11.745  114.401   13.028   89.862   5.5806   98.056   5.6691 -8.193756 7.955009 
1 1 1   16    1   28 o   60.561   6.0614   44.014   8.5240   46.172   11.082   40.886   13.339   61.663   7.8107   57.332   10.262 4.331303 12.89605 
1 1 1   16    1   29 o   49.499   6.4011   29.668   7.2828   23.835   9.1525   39.734   12.024   43.656   9.1977   56.655   9.3430 -12.99980 13.11071 
1 1 1   16    1   30 f   58.939   4.6270   41.442   6.3671   52.678   8.3916   26.198   9.7746   66.342   5.4216   45.683   9.4042 20.65907 10.85505 
1 1 1   16    1   31 o  113.505   6.3945  154.680   17.014  133.654   25.037  172.720   23.191  103.798   10.388  119.162   8.3207 -15.36468 13.30941 
1 1 1   16    1   32 o   38.056   5.8515   17.710   5.0735   19.040   6.4923   15.625   8.1312   39.122   7.3197   35.074   9.5793 4.047894 12.05569 
1 1 1   16    1   33 o   11.963   5.9405 -15.3127   6.4330 -27.0206   21.557 -14.1682   6.7401   25.457   12.246   12.754   6.2867 12.70369 13.76541 
1 1 1   16    1   34 o   27.402   8.9341   9.1297   6.6175   44.233   21.817   5.5727   6.9447   55.615   15.880   23.973   9.0346 31.64150 18.27029 
1 1 1   16    1   35 f   38.697   6.3113   18.616   5.5501   21.065   22.582   18.458   5.7257   41.420   16.116   38.451   6.5623 2.969513 17.40067 
1 1 1   16    1   36 o   58.963   4.1252   41.776   5.6888   86.916   23.912   39.067   5.8570   78.872   13.358   56.927   4.4056 21.94437 14.06531 
1 1 1   16    1   37 o  104.334   3.1355  129.506   7.6999  159.982   26.886  126.783   8.0365  109.692   10.544  103.168   3.3096 6.524002 11.05098 
1 1 1   16    1   38 o   34.783   10.394   16.646   9.1644   32.340   24.113   13.997   9.9079   44.533   16.822   32.306   10.943 12.22638 20.06813 
1 1 1   16    1   39 o   82.946   5.7683   85.144   11.191  124.567   26.104   76.265   12.387   93.205   12.191   77.716   6.8419 15.48918 13.97996 
1 1 1   16    1   40 o   18.523   8.2422  -1.1370   7.2334  -5.3550   10.356   2.8808   10.107   20.022   9.2715   23.776   10.168 -3.754318 13.76018 
1 1 1   16    1   41 o   27.801   9.7691   10.287   7.9208   13.329   10.883   6.8608   11.550   30.998   11.380   26.847   11.137 4.151264 15.92225 
1 1 1   16    1   42 o   35.487   11.178   19.057   10.423   27.604   11.871  -9.7164   21.781   42.386   11.573   26.440   12.608 15.94565 17.11444 
1 1 1   16    2    0 o  106.278   7.5911  135.232   18.766  135.232   18.766  135.232   18.766  106.278   7.5911  106.278   7.5911 0.000000 0.000000 
1 1 1   16    2    1 o  185.782   4.4030  407.341   19.253  413.104   27.047  401.423   27.412  186.839   6.1505  184.149   6.3245 2.689819 8.822044 
1 1 1   16    2    2 o  117.868   4.9981  164.098   13.866  172.377   19.807  156.141   19.417  120.389   7.0205  114.521   7.2411 5.868675 10.08570 
1 1 1   16    2    3 o   53.757   9.3826   35.416   11.440   28.896   16.153   41.975   16.203   48.229   13.627   58.037   12.246 -9.808285 18.32150 
1 1 1   16    2    4 o  107.528   5.2402  136.626   13.262  151.596   18.682  121.418   18.830  112.861   7.0685  100.785   8.0037 12.07578 10.67822 
1 1 1   16    2    5 o  130.158   4.8194  200.067   14.764  229.939   21.398  172.921   20.398  139.336   6.5247  120.534   7.2233 18.80143 9.733801 
1 1 1   16    2    6 o  107.153   5.4178  136.068   13.620  126.676   18.619  146.875   19.974  102.999   7.7369  110.958   7.6956 -7.958549 10.91252 
1 1 1   16    2    7 o   38.152   11.684   17.553   11.478   21.301   14.788   11.872   18.206   42.178   13.318   37.704   14.526 4.474491 19.70684 
1 1 1   16    2    8 o   55.964   11.861   39.031   15.139   39.031   15.139   0.0000   0.0000   55.964   11.861  ?   ?  0.000000 11.86148 
1 1 1   16    2    9 o  150.076   4.6090  265.959   16.280  279.321   22.195  250.394   23.954  153.598   6.1393  145.296   7.0045 8.302521 9.314190 
1 1 1   16    2   10 o   27.027   10.798   4.4986   10.377  -5.4508   13.812   17.390   15.722   25.350   11.327   39.677   13.773 -14.32771 17.83255 
1 1 1   16    2   11 o  144.389   4.5870  246.224   15.589  251.193   21.151  240.314   23.065  145.630   6.1706  142.330   6.8852 3.300003 9.245673 
1 1 1   16    2   12 f  122.496   4.9516  177.344   14.276  185.449   19.450  167.878   21.020  124.878   6.6414  118.610   7.5690 6.267960 10.06964 
1 1 1   16    2   13 o   28.465   12.598  -4.7530   16.679   0.0000   0.0000  -4.7530   16.679  ?   ?    28.465   12.598 0.000000 12.59805 
1 1 1   16    2   14 o   95.929   8.8903  110.789   19.845   0.0000   0.0000  110.789   19.845  ?   ?    95.929   8.8903 0.000000 8.890307 
1 1 1   16    2   15 o   87.471   5.8730   91.038   12.021   85.294   15.322  100.233   19.387   84.293   7.8117   91.120   9.1638 -6.826523 12.04151 
1 1 1   16    2   16 o   28.447   10.821   6.9787   10.022  -5.7421   12.215   33.186   17.532   23.420   10.543   51.283   14.091 -27.86339 17.59841 
1 1 1   16    2   17 o  110.601   4.9248  144.655   12.820  148.141   16.575  139.465   20.225  111.574   6.3380  107.884   8.0226 3.689751 10.22407 
1 1 1   16    2   18 o   33.754   11.063   13.259   10.142   41.544   12.579 -39.2707   17.143   58.170   9.5171   19.802   9.8096 38.36779 13.66755 
1 1 1   16    2   19 o   92.843   5.4680  102.406   11.896   98.192   14.846  109.964   19.884   90.629   7.0146   95.492   8.9513 -4.863098 11.37233 
1 1 1   16    2   20 o   89.551   4.8329   95.094   10.149  106.868   15.105   85.406   13.702   94.608   6.8292   84.499   6.9513 10.10954 9.744652 
1 1 1   16    2   21 o   72.032   5.5859   61.805   9.3963   66.726   13.275   56.865   13.302   74.478   7.6832   68.535   8.4234 5.943214 11.40108 
1 1 1   16    2   22 o  144.223   3.7281  245.462   12.655  270.801   19.709  227.688   16.508  151.234   5.5370  138.743   5.0550 12.49043 7.497487 
1 1 1   16    2   23 o  150.977   3.7139  268.991   13.197  311.015   20.848  240.889   17.048  162.083   5.4648  142.702   5.0758 19.38005 7.458414 
1 1 1   16    2   24 o   41.061   8.8291   20.909   8.2791   25.788   11.068   14.711   12.475   45.413   10.555   36.053   12.278 9.359737 16.19177 
1 1 1   16    2   25 o   55.343   6.6180   36.889   8.4496   33.128   11.273   41.711   12.764   51.757   9.6080   58.222   9.6523 -6.465054 13.61911 
1 1 1   16    2   26 o   55.745   6.2241   37.345   8.0270   40.404   10.427   32.897   12.576   57.667   7.8892   51.278   10.763 6.389561 13.34485 
1 1 1   16    2   27 o  102.570   3.9882  124.314   9.6281  104.768   12.881  149.065   14.494   93.762   5.8661  112.114   5.4927 -18.35164 8.036251 
1 1 1   16    2   28 o   71.651   5.2432   61.216   8.7809   64.667   10.655   53.912   15.501   73.463   6.2209   65.957   10.323 7.505913 12.05282 
1 1 1   16    2   29 o  135.158   3.8261  216.027   12.172  205.553   15.436  233.241   19.790  131.619   4.9829  139.943   6.0083 -8.324585 7.805683 
1 1 1   16    2   30 o   28.448   10.828   7.3665   10.038   0.0000   0.0000   7.3665   10.038  ?   ?    28.448   10.828 0.000000 10.82789 
1 1 1   16    2   31 o   33.980   14.059   6.5483   18.337   0.0000   0.0000   6.5483   18.337  ?   ?    33.980   14.059 0.000000 14.05870 
1 1 1   16    2   32 o   26.813   12.231  -8.1926   17.105   0.0000   0.0000  -8.1926   17.105  ?   ?    26.813   12.231 0.000000 12.23057 
1 1 1   16    2   33 o   54.652   5.9902   36.334   7.5790   0.0000   0.0000   36.334   7.5790  ?   ?    54.652   5.9902 0.000000 5.990190 
1 1 1   16    2   34 o   53.425   5.9229   34.846   7.3225   0.0000   0.0000   34.846   7.3225  ?   ?    53.425   5.9229 0.000000 5.922944 
1 1 1   16    2   35 o   49.817   5.9957   30.510   6.8890   0.0000   0.0000   30.510   6.8890  ?   ?    49.817   5.9957 0.000000 5.995655 
1 1 1   16    2   36 o   31.793   8.1739   13.169   6.1505   0.0000   0.0000   13.169   6.1505  ?   ?    31.793   8.1739 0.000000 8.173873 
1 1 1   16    2   37 o   29.075   7.6786   11.018   5.3328   34.874   23.524   9.7252   5.4753   46.486   16.781   27.380   7.9965 19.10624 18.58860 
1 1 1   16    2   38 o   40.422   6.1922   20.601   5.7035   18.851   24.785   20.699   5.8608   38.257   16.122   40.445   6.3671 -2.188629 17.33367 
1 1 1   16    2   39 o   15.067   6.3908   0.5251   3.9352   1.6444   24.056   0.4943   3.9889   31.633   14.458   15.127   6.4261 16.50563 15.82203 
1 1 1   16    2   40 o   21.254   10.309 -18.4464   16.070 -11.4487   25.386 -23.1261   20.760   28.529   13.606   23.632   11.519 4.897207 17.82757 
1 1 1   16    2   41 o   47.141   14.287   37.806   17.224   21.228   26.614   49.755   22.594   36.904   16.137   51.181   16.494 -14.27714 23.07501 
1 1 1   16    2   42 o   13.882   6.8113 -13.0157   7.6202  -6.1664   10.304 -21.2837   11.321   19.268   9.0302   16.088   7.9699 3.180571 12.04427 
1 1 1   16    3    0 o   83.135   9.2660   84.585   17.555   84.585   17.555   84.585   17.555   83.135   9.2660   83.135   9.2660 0.000000 0.000000 
1 1 1   16    3    1 o  142.564   4.6450  239.998   15.586  247.519   22.058  232.497   22.027  144.549   6.4833  140.065   6.6816 4.483658 9.310099 
1 1 1   16    3    2 o  192.685   4.4510  438.298   20.186  434.692   28.108  442.139   29.008  191.604   6.2328  193.211   6.3788 -1.606308 8.918358 
1 1 1   16    3    3 o   65.941   6.6273   52.035   10.146   53.717   16.344   50.980   12.942   66.124   10.880   64.873   8.6951 1.251312 13.92771 
1 1 1   16    3    4 o   71.737   6.1511   61.367   10.285   68.116   16.961   57.442   12.935   74.885   9.8627   69.043   8.1148 5.841606 12.77199 
1 1 1   16    3    5 o   77.987   5.7642   72.345   10.506   81.051   16.965   66.929   13.380   81.996   8.9349   74.667   7.7249 7.328606 11.81134 
1 1 1   16    3    6 o   90.891   5.1402   97.949   10.951   86.071   17.396  105.747   14.095   84.531   8.8758   94.266   6.3905 -9.735039 10.93701 
1 1 1   16    3    7 o   51.429   10.289   32.752   12.020   22.001   15.465   49.159   19.104   42.860   13.628   62.586   13.374 -19.72553 19.09466 
1 1 1   16    3    8 o  160.573   4.6620  304.551   17.619  302.584   23.291  307.182   26.940  159.830   6.1914  160.874   7.1148 -1.043442 9.431548 
1 1 1   16    3    9 o   74.954   5.8741   66.912   10.280   59.522   15.714   72.440   13.592   69.888   9.8245   77.724   7.5239 -7.835823 12.37457 
1 1 1   16    3   10 o   99.418   4.7784  116.790   11.181  124.265   17.135  111.248   14.756  102.045   7.1802   96.646   6.5250 5.398560 9.702077 
1 1 1   16    3   11 o   91.558   4.9298   99.377   10.584   90.688   15.691  106.632   14.338   86.973   7.7462   94.608   6.4778 -7.634995 10.09781 
1 1 1   16    3   12 o   31.657   10.516   11.470   9.1524   20.480   13.317   3.4039   12.600   41.017   12.589   28.438   11.698 12.57877 17.18534 
1 1 1   16    3   13 o  126.287   4.0955  188.299   12.173  184.049   18.726  191.409   16.020  124.398   6.4177  127.179   5.3519 -2.781296 8.356359 
1 1 1   16    3   14 o   72.894   8.0510   64.080   13.582   0.0000   0.0000   64.080   13.582  ?   ?    72.894   8.0510 0.000000 8.050953 
1 1 1   16    3   15 o   78.046   10.165   74.337   18.230   0.0000   0.0000   74.337   18.230  ?   ?    78.046   10.165 0.000000 10.16534 
1 1 1   16    3   16 o   25.517   10.384   3.2382   9.7949  -0.0406   12.293   8.9396   16.210   26.202   11.209   34.529   13.590 -8.327452 17.61629 
1 1 1   16    3   17 o   69.773   6.7397   58.359   10.930   51.219   13.455   72.211   18.742   64.820   9.0677   76.742   10.664 -11.92261 13.99818 
1 1 1   16    3   18 o  100.628   5.2599  120.185   12.415  138.119   16.035   93.347   19.615  107.694   6.3541   87.703   9.6627 19.99086 11.56475 
1 1 1   16    3   19 o   76.837   6.0625   70.444   10.875   53.424   13.257  105.459   19.015   66.309   8.7046   93.525   8.7396 -27.21587 12.33490 
1 1 1   16    3   20 o  184.717   4.3237  403.109   18.798  397.909   24.287  410.878   29.686  183.275   5.6303  185.962   6.7824 -2.687347 8.814805 
1 1 1   16    3   21 o   44.653   9.3189   24.743   9.4775   23.200   11.317   28.364   17.343   43.053   11.098   47.736   14.307 -4.683109 18.10621 
1 1 1   16    3   22 o  188.179   4.2619  418.305   18.876  426.386   24.700  406.957   29.269  189.745   5.5306  185.094   6.7184 4.650604 8.701990 
1 1 1   16    3   23 o   27.060   10.083   6.8042   8.6030   6.0003   9.8512   9.3873   17.659   27.532   10.663   35.774   14.151 -8.242073 17.71871 
1 1 1   16    3   24 o   30.830   10.308   10.850   8.7906   17.917   10.231  -9.0858   17.183   38.046   10.878   27.238   12.360 10.80825 16.46537 
1 1 1   16    3   25 o   89.831   5.0753   95.838   10.687   92.956   12.563  103.384   20.328   88.289   6.0829   92.304   9.4919 -4.014252 11.27377 
1 1 1   16    3   26 o  163.023   4.1648  314.143   15.981  314.065   19.900  314.284   26.816  162.804   5.1933  162.404   7.0155 0.3994141 8.728527 
1 1 1   16    3   27 o   60.093   6.9736   43.636   9.6800   43.636   9.6800   0.0000   0.0000   60.093   6.9736  ?   ?  0.000000 6.973607 
1 1 1   16    3   29 o   58.910   14.030   45.404   19.175   0.0000   0.0000   45.404   19.175  ?   ?    58.910   14.030 0.000000 14.02987 
1 1 1   16    3   30 o   43.172   10.905   23.921   11.084   0.0000   0.0000   23.921   11.084  ?   ?    43.172   10.905 0.000000 10.90452 
1 1 1   16    3   31 o  101.618   5.2815  123.557   12.589   0.0000   0.0000  123.557   12.589  ?   ?   101.618   5.2815 0.000000 5.281480 
1 1 1   16    3   32 o   58.001   6.3100   40.967   8.4752   0.0000   0.0000   40.967   8.4752  ?   ?    58.001   6.3100 0.000000 6.310009 
1 1 1   16    3   33 o   41.415   10.659   22.574   10.452   0.0000   0.0000   22.574   10.452  ?   ?    41.415   10.659 0.000000 10.65931 
1 1 1   16    3   34 o   58.832   5.9002   42.289   8.0600   0.0000   0.0000   42.289   8.0600  ?   ?    58.832   5.9002 0.000000 5.900164 
1 1 1   16    3   35 o   96.642   5.4707  113.441   12.393   0.0000   0.0000  113.441   12.393  ?   ?    96.642   5.4707 0.000000 5.470723 
1 1 1   16    3   36 o   18.153   8.5276  -7.9293   9.2810   0.0000   0.0000  -7.9293   9.2810  ?   ?    18.153   8.5276 0.000000 8.527617 
1 1 1   16    3   37 o   29.237   10.318   10.873   8.8447   0.0000   0.0000   10.873   8.8447  ?   ?    29.237   10.318 0.000000 10.31832 
1 1 1   16    3   38 o   41.854   7.7919   22.973   7.3933   0.0000   0.0000   22.973   7.3933  ?   ?    41.854   7.7919 0.000000 7.791867 
1 1 1   16    3   39 f   51.890   5.7640   33.723   6.9208   0.0000   0.0000   33.723   6.9208  ?   ?    51.890   5.7640 0.000000 5.764009 
1 1 1   16    3   40 o   30.782   7.7387   12.781   5.6007   0.0000   0.0000   12.781   5.6007  ?   ?    30.782   7.7387 0.000000 7.738658 
1 1 1   16    3   41 o   34.177   6.3994   15.228   4.9586   0.0000   0.0000   15.228   4.9586  ?   ?    34.177   6.3994 0.000000 6.399354 
1 1 1   16    3   42 o   22.559   10.222  -0.6079   11.699   0.0000   0.0000  -0.6079   11.699  ?   ?    22.559   10.222 0.000000 10.22175 
1 1 1   16    4    0 o  158.748   4.8282  297.697   18.003  297.697   18.003  297.697   18.003  158.748   4.8282  158.748   4.8282 0.000000 0.000000 
1 1 1   16    4    1 o   55.060   7.2465   36.606   9.1628   27.503   12.735   46.377   13.194   46.889   11.602   61.634   9.3921 -14.74526 14.92722 
1 1 1   16    4    2 o  125.679   3.8269  186.360   11.320  177.724   15.775  195.529   16.254  122.569   5.4683  128.574   5.3711 -6.005173 7.664902 
1 1 1   16    4    3 o   46.557   8.7595   26.669   9.2464   40.675   12.915   11.940   13.244   57.523   9.8957   34.497   12.570 23.02657 15.99776 
1 1 1   16    4    4 o  179.350   3.7998  379.520   16.040  354.093   25.733  395.677   20.513  172.847   6.3253  182.995   4.7625 -10.14758 7.917736 
1 1 1   16    4    5 o   72.664   6.2848   63.035   10.643   71.121   16.744   57.554   13.786   76.565   9.4949   68.945   8.6887 7.620377 12.87036 
1 1 1   16    4    6 o   51.328   8.8880   32.315   10.349   24.976   12.347   49.645   18.974   44.698   11.626   62.847   13.244 -18.14945 17.62337 
1 1 1   16    4    7 o   34.407   11.006   13.978   10.074   27.742   12.157 -16.1970   18.000   47.095   11.141   25.828   12.049 21.26786 16.41038 
1 1 1   16    4    8 o  128.633   3.7390  195.243   11.320  203.952   15.899  186.288   16.122  131.316   5.1441  125.461   5.4597 5.855003 7.501322 
1 1 1   16    4    9 o  160.905   3.4684  305.401   13.135  302.687   18.353  308.251   18.808  160.006   4.8733  161.459   4.9492 -1.452377 6.945772 
1 1 1   16    4   10 o   60.686   6.3780   44.160   8.9736   39.968   12.134   49.221   13.332   57.076   9.3568   63.518   9.1841 -6.442173 13.11098 
1 1 1   16    4   11 o  127.630   3.6724  192.229   11.032  195.569   15.342  188.652   15.875  128.574   5.0696  126.244   5.3425 2.330757 7.365016 
1 1 1   16    4   12 o  121.629   4.1739  174.731   11.949  188.316   18.607  165.198   15.588  125.981   6.2753  118.092   5.6080 7.888687 8.416029 
1 1 1   16    4   13 o   84.352   4.7385   84.398   9.3696   86.260   12.580   82.077   14.042   85.022   6.3316   82.736   7.2850 2.285873 9.652019 
1 1 1   16    4   14 o   84.817   4.6575   85.312   9.2622   73.948   12.459   99.352   13.848   78.590   6.8025   91.241   6.4909 -12.65102 9.402424 
1 1 1   16    4   15 o   21.710   9.7707  -4.9178   10.482  -9.8734   20.760  -3.2222   12.144   30.185   13.652   24.441   10.787 5.743776 17.39928 
1 1 1   16    4   16 o  116.299   4.7222  159.960   12.926  183.257   24.631  151.105   15.185  123.518   8.5245  112.760   5.7406 10.75845 10.27724 
1 1 1   16    4   17 o   74.070   5.7051   65.410   9.8695   64.214   11.835   68.141   17.884   73.155   6.9572   74.512   10.488 -1.356667 12.58547 
1 1 1   16    4   18 o  246.087   3.8100  714.977   22.068  706.053   26.661  734.394   39.326  244.357   4.6356  248.562   6.7219 -4.204819 8.165390 
1 1 1   16    4   19 o  126.430   3.5925  188.646   10.690  199.232   14.538  176.181   15.775  129.790   4.7589  121.951   5.4959 7.839699 7.269979 
1 1 1   16    4   20 f   68.719   5.7796   56.364   9.2612   60.315   12.629   51.767   13.622   70.732   7.7110   65.136   9.1366 5.595833 11.95558 
1 1 1   16    4   21 o   79.650   5.0863   75.382   9.4855   81.570   13.045   68.441   13.817   82.572   6.7718   75.351   7.9090 7.221840 10.41196 
1 1 1   16    4   22 o  101.755   4.3071  122.356   10.315  121.994   14.116  122.772   15.111  101.244   5.9497  101.488   6.3583 -0.2434921 8.707874 
1 1 1   16    4   23 o  118.221   3.9790  165.082   11.072  172.950   15.549  156.989   15.769  120.810   5.4682  114.898   5.8505 5.911880 8.008122 
1 1 1   16    4   24 o  110.008   4.0129  142.981   10.390  147.910   13.967  136.872   15.549  111.724   5.3113  107.169   6.1906 4.554779 8.156795 
1 1 1   16    4   25 o  110.054   6.0451  144.339   15.599   0.0000   0.0000  144.339   15.599  ?   ?   110.054   6.0451 0.000000 6.045104 
1 1 1   16    4   26 o   35.171   12.723   13.100   13.534   0.0000   0.0000   13.100   13.534  ?   ?    35.171   12.723 0.000000 12.72344 
1 1 1   16    4   27 o   44.494   15.137   23.936   18.958   0.0000   0.0000   23.936   18.958  ?   ?    44.494   15.137 0.000000 15.13657 
1 1 1   16    4   28 o   79.211   5.6529   75.100   10.470   0.0000   0.0000   75.100   10.470  ?   ?    79.211   5.6529 0.000000 5.652875 
1 1 1   16    4   29 o  112.229   4.3822  149.474   11.575   0.0000   0.0000  149.474   11.575  ?   ?   112.229   4.3822 0.000000 4.382163 
1 1 1   16    4   30 o   95.944   4.8386  109.894   10.891   0.0000   0.0000  109.894   10.891  ?   ?    95.944   4.8386 0.000000 4.838625 
1 1 1   16    4   31 o   95.139   4.8647  108.293   10.857   0.0000   0.0000  108.293   10.857  ?   ?    95.139   4.8647 0.000000 4.864662 
1 1 1   16    4   32 o   62.166   9.2465   49.033   13.117   0.0000   0.0000   49.033   13.117  ?   ?    62.166   9.2465 0.000000 9.246472 
1 1 1   16    4   33 o   52.472   10.695   36.446   12.760   0.0000   0.0000   36.446   12.760  ?   ?    52.472   10.695 0.000000 10.69506 
1 1 1   16    4   34 o   44.012   11.696   26.728   12.323   0.0000   0.0000   26.728   12.323  ?   ?    44.012   11.696 0.000000 11.69583 
1 1 1   16    4   35 o   31.386   10.266   12.929   8.7345   0.0000   0.0000   12.929   8.7345  ?   ?    31.386   10.266 0.000000 10.26564 
1 1 1   16    4   36 o   36.011   10.218   17.897   9.0621   0.0000   0.0000   17.897   9.0621  ?   ?    36.011   10.218 0.000000 10.21811 
1 1 1   16    4   37 o   47.933   10.342   32.082   11.326   0.0000   0.0000   32.082   11.326  ?   ?    47.933   10.342 0.000000 10.34236 
1 1 1   16    4   38 o   42.271   11.100   26.121   11.185   0.0000   0.0000   26.121   11.185  ?   ?    42.271   11.100 0.000000 11.10028 
1 1 1   16    4   39 o   52.396   9.9268   38.708   11.794   0.0000   0.0000   38.708   11.794  ?   ?    52.396   9.9268 0.000000 9.926759 
1 1 1   16    4   40 o   44.706   8.4570   27.409   8.5727   0.0000   0.0000   27.409   8.5727  ?   ?    44.706   8.4570 0.000000 8.456985 
1 1 1   16    4   41 o   22.698   9.1450   5.2354   7.5121   0.0000   0.0000   5.2354   7.5121  ?   ?    22.698   9.1450 0.000000 9.145018 
1 1 1   16    5    0 o   17.345   11.541  -3.7593   12.661  -3.7593   12.661  -3.7593   12.661   17.345   11.541   17.345   11.541 0.000000 0.000000 
1 1 1   16    5    1 f   77.041   5.3832   70.593   9.6999   70.300   13.639   70.893   13.798   76.466   7.6822   76.778   7.7409 -0.3118591 10.90589 
1 1 1   16    5    2 o   32.865   10.629   12.667   9.3770   16.029   13.560   9.5865   12.981   37.581   12.801   32.621   12.338 4.960052 17.77921 
1 1 1   16    5    3 o  103.383   4.9878  126.418   12.137  129.402   20.398  124.782   15.100  103.787   8.4231  102.370   6.2977 1.416428 10.51707 
1 1 1   16    5    4 o   78.145   7.2878   73.258   13.250   61.442   17.651   88.512   20.055   70.616   10.976   85.251   10.197 -14.63531 14.98171 
1 1 1   16    5    5 o   56.132   8.2394   38.367   10.562   36.897   12.840   41.444   18.573   54.531   10.383   57.105   13.941 -2.574181 17.38230 
1 1 1   16    5    6 o   20.955   9.1706  -1.7829   8.6111   13.973   11.799 -19.7370   12.596   35.127   11.941   19.110   9.2343 16.01748 15.09535 
1 1 1   16    5    7 o   80.172   5.1176   76.370   9.6063   83.548   13.173   68.216   14.040   83.585   6.7534   75.201   8.0576 8.383759 10.51346 
1 1 1   16    5    8 o   81.013   5.0734   77.970   9.6251   67.731   13.025   90.290   14.287   75.050   7.4728   86.844   7.0502 -11.79454 10.27366 
1 1 1   16    5    9 o   43.999   9.0002   24.005   9.0064   18.836   12.160   30.286   13.405   39.269   12.026   49.034   11.766 -9.764896 16.82396 
1 1 1   16    5   10 o  121.494   3.8515  174.292   11.014  210.450   15.565  138.036   15.586  133.356   4.9590  107.666   6.1764 25.68984 7.920874 
1 1 1   16    5   11 o  117.888   3.9309  164.132   10.907  191.216   15.086  134.472   15.787  127.098   5.0431  106.221   6.3437 20.87730 8.104076 
1 1 1   16    5   12 o  215.391   3.7300  547.743   18.909  568.655   31.185  535.583   23.780  218.888   6.0530  212.774   4.7484 6.113892 7.693281 
1 1 1   16    5   13 o  157.421   3.3770  292.418   12.512  290.987   17.101  294.067   18.356  156.850   4.6322  157.622   4.9478 -0.7722778 6.777723 
1 1 1   16    5   14 o  138.550   3.5430  226.579   11.554  219.626   15.600  235.027   17.195  136.229   4.8652  140.870   5.1861 -4.641876 7.110969 
1 1 1   16    5   15 o   34.750   9.6178   14.968   8.1336   6.8688   10.528   26.959   12.811   28.722   11.051   46.233   11.748 -17.51096 16.12945 
1 1 1   16    5   16 o  138.864   3.4747  227.586   11.357  227.613   15.411  227.553   16.801  138.704   4.7205  138.616   5.1495 0.8787537E-01 6.985764 
1 1 1   16    5   17 o  166.176   3.3397  325.834   13.062  334.662   18.241  316.543   18.714  168.213   4.6074  163.550   4.8615 4.663193 6.697909 
1 1 1   16    5   18 o   42.743   10.739   22.924   10.790   5.9900   21.293   28.775   12.516   36.553   15.139   47.814   11.300 -11.26121 18.89110 
1 1 1   16    5   19 o  116.227   5.9325  160.687   16.175  160.338   24.922  160.940   21.262  115.227   9.2675  115.861   7.8429 -0.6343384 12.14075 
1 1 1   16    5   20 o   80.273   5.2539   76.644   9.8718   66.904   11.456  104.735   19.455   74.739   6.5795   93.048   8.9957 -18.30874 11.14503 
1 1 1   16    5   21 o  143.428   3.3491  242.748   11.306  231.798   14.908  257.573   17.347  140.000   4.5241  147.499   4.9966 -7.499008 6.740479 
1 1 1   16    5   22 o   85.424   6.1744   87.136   12.331   70.345   23.592   93.447   14.464   74.453   13.976   88.297   7.0174 -13.84471 15.63871 
1 1 1   16    5   23 f  110.878   4.9797  145.631   12.995  120.926   25.182  154.599   15.172   99.254   10.962  114.134   5.6478 -14.88024 12.33171 
1 1 1   16    5   24 o   67.507   8.4803   55.536   13.177   0.0000   0.0000   55.536   13.177  ?   ?    67.507   8.4803 0.000000 8.480350 
1 1 1   16    5   25 o   84.450   5.4651   85.069   10.805   0.0000   0.0000   85.069   10.805  ?   ?    84.450   5.4651 0.000000 5.465134 
1 1 1   16    5   26 o   55.469   8.5148   37.934   10.761   74.111   23.500   28.334   12.105   75.916   13.654   47.147   11.094 28.76838 17.59237 
1 1 1   16    5   27 o  150.953   3.5323  269.527   12.550  312.294   30.801  261.013   13.743  160.536   8.1786  148.460   3.9329 12.07677 9.075109 
1 1 1   16    5   28 o  113.463   4.7568  153.107   12.703  139.645   26.575  157.093   14.463  105.607   10.846  114.771   5.3539 -9.164230 12.09502 
1 1 1   16    5   29 o   41.901   10.522   22.708   10.362   24.422   23.755   22.305   11.515   44.998   16.758   41.404   11.437 3.593678 20.28881 
1 1 1   16    5   30 o  146.204   4.1851  254.327   14.402  277.772   31.167  247.962   16.239  149.738   8.8831  144.121   4.7873 5.617081 10.09096 
1 1 1   16    5   31 f   63.352   6.3670   49.078   9.3652   0.0000   0.0000   49.078   9.3652  ?   ?    63.352   6.3670 0.000000 6.366950 
1 1 1   16    5   32 o   83.430   5.0612   84.005   9.8915   0.0000   0.0000   84.005   9.8915  ?   ?    83.430   5.0612 0.000000 5.061190 
1 1 1   16    5   33 o   21.893   9.3271   1.3138   8.4477   0.0000   0.0000   1.3138   8.4477  ?   ?    21.893   9.3271 0.000000 9.327054 
1 1 1   16    5   34 o   53.513   7.1060   36.195   8.7289   0.0000   0.0000   36.195   8.7289  ?   ?    53.513   7.1060 0.000000 7.105992 
1 1 1   16    5   35 o   42.740   8.4380   24.170   8.1869   0.0000   0.0000   24.170   8.1869  ?   ?    42.740   8.4380 0.000000 8.438012 
1 1 1   16    5   36 o   39.900   9.0893   21.749   8.3452   0.0000   0.0000   21.749   8.3452  ?   ?    39.900   9.0893 0.000000 9.089261 
1 1 1   16    5   37 o   39.892   9.1082   22.002   8.3639   0.0000   0.0000   22.002   8.3639  ?   ?    39.892   9.1082 0.000000 9.108217 
1 1 1   16    5   38 o   20.955   9.0444   1.6006   8.1376   0.0000   0.0000   1.6006   8.1376  ?   ?    20.955   9.0444 0.000000 9.044391 
1 1 1   16    5   39 o   18.202   8.3212  -2.7628   7.9740   0.0000   0.0000  -2.7628   7.9740  ?   ?    18.202   8.3212 0.000000 8.321249 
1 1 1   16    5   40 o   21.160   9.2151   1.8464   8.6000   0.0000   0.0000   1.8464   8.6000  ?   ?    21.160   9.2151 0.000000 9.215068 
1 1 1   16    5   41 o   48.200   11.084   36.488   12.312   0.0000   0.0000   36.488   12.312  ?   ?    48.200   11.084 0.000000 11.08439 
1 1 1   16    6    0 o   74.319   8.4057   67.702   14.218   67.702   14.218   67.702   14.218   74.319   8.4057   74.319   8.4057 0.000000 0.000000 
1 1 1   16    6    1 o   71.260   6.7859   60.944   11.244   75.077   18.644   52.865   14.096   78.243   10.380   65.719   9.3790 12.52489 13.98983 
1 1 1   16    6    2 o  114.163   5.8433  155.027   15.648  182.237   21.674  125.399   22.617  123.394   7.4983  101.700   9.5608 21.69382 12.15041 
1 1 1   16    6    3 o   79.828   6.3441   76.182   11.821   74.606   14.186   79.765   21.387   78.688   7.7604   80.275   11.660 -1.586472 14.00660 
1 1 1   16    6    4 o   83.007   5.2765   81.955   10.255   69.592   13.907   96.691   15.183   75.937   7.8964   89.793   7.2457 -13.85606 10.71696 
1 1 1   16    6    5 o   60.747   6.8597   44.465   9.6362   40.934   13.157   48.551   14.153   57.482   10.093   62.773   9.9077 -5.290779 14.14312 
1 1 1   16    6    6 o   93.092   4.6923  102.796   10.248  112.630   14.174   92.024   14.835   97.171   6.2303   87.572   7.2628 9.599419 9.568914 
1 1 1   16    6    7 o   89.820   4.7839   95.750   10.077   80.850   13.439  114.887   15.231   82.095   7.0227   98.051   6.6388 -15.95635 9.663937 
1 1 1   16    6    8 o  261.677   3.4170  808.205   21.045  795.218   29.133  822.379   30.436  259.205   4.7752  263.553   4.9065 -4.347626 6.846575 
1 1 1   16    6    9 o  131.534   3.7299  204.327   11.547  222.492   15.760  183.272   16.967  137.084   4.8846  124.263   5.8013 12.82129 7.583807 
1 1 1   16    6   10 o  253.157   3.3688  756.405   20.073  775.490   28.558  737.770   28.219  255.968   4.7402  249.646   4.8026 6.321716 6.747892 
1 1 1   16    6   11 o  166.137   3.3294  325.752   13.019  326.368   17.853  325.052   19.027  166.085   4.5669  165.687   4.8790 0.3977661 6.682907 
1 1 1   16    6   12 o  145.047   3.8423  248.536   13.117  253.396   20.436  245.130   17.106  146.072   5.9442  143.851   5.0524 2.221161 7.801248 
1 1 1   16    6   13 o  104.794   4.9951  130.074   12.320  146.652   23.438  123.744   14.483  110.095   9.1272  101.882   6.0671 8.213470 10.95970 
1 1 1   16    6   14 o  103.468   4.0509  126.523   9.8652  117.237   13.219  138.196   14.821   99.237   5.6833  107.730   5.8671 -8.492889 8.168385 
1 1 1   16    6   15 o  113.414   3.7643  151.924   10.048  158.316   13.700  144.482   14.783  115.610   5.0347  110.196   5.7195 5.414108 7.619773 
1 1 1   16    6   16 o   77.962   4.8081   72.219   8.7796   71.200   11.664   73.551   13.337   77.105   6.4871   78.192   7.3322 -1.086800 9.790005 
1 1 1   16    6   17 o   77.843   4.7072   71.968   8.5837   73.145   11.408   70.433   13.032   78.209   6.2497   76.508   7.3263 1.701302 9.629832 
1 1 1   16    6   18 o  174.132   3.9459  358.257   16.172  391.005   31.437  346.473   18.859  181.025   7.3783  171.106   4.6828 9.919083 8.738902 
1 1 1   16    6   19 o   94.987   5.3915  107.319   12.004   68.463   23.504  121.030   13.962   73.314   14.133  100.786   5.9117 -27.47217 15.31998 
1 1 1   16    6   20 o   78.130   6.2444   73.038   11.387   96.519   23.348   65.709   13.044   88.349   11.501   73.776   7.6215 14.57262 13.79697 
1 1 1   16    6   21 o  176.850   3.9669  369.693   16.512  381.448   31.896  365.390   19.299  178.598   7.5879  175.669   4.6676 2.928543 8.908545 
1 1 1   16    6   22 o  123.136   4.3654  179.454   12.652  163.744   26.603  184.045   14.382  115.908   9.8447  124.608   4.9039 -8.700546 10.99848 
1 1 1   16    6   23 f  162.676   4.6410  313.608   17.770   0.0000   0.0000  313.608   17.770  ?   ?   162.676   4.6410 0.000000 4.641005 
1 1 1   16    6   24 o   63.712   7.3844   49.318   10.868   68.190   26.673   45.561   11.901   71.595   16.206   60.882   8.5401 10.71307 18.31850 
1 1 1   16    6   25 o  115.842   5.9861  160.630   16.266  182.715   27.486  148.728   20.178  121.978   9.6528  110.809   7.7862 11.16847 12.40167 
1 1 1   16    6   26 o   37.469   10.979   17.826   10.307   12.909   23.755   18.967   11.440   39.988   16.209   38.639   11.628 1.349770 19.94880 
1 1 1   16    6   27 o   42.875   10.460   23.722   10.462  -8.4940   23.786   31.451   11.650   31.956   14.517   49.514   10.330 -17.55862 17.81717 
1 1 1   16    6   28 o   67.617   6.8571   55.850   10.762   41.274   24.261   59.421   12.008   53.985   17.059   69.542   7.4525 -15.55647 18.61614 
1 1 1   16    6   29 o  108.952   3.9512  141.222   10.132  153.298   26.729  139.196   10.950  109.607   10.489  108.058   4.3052 1.548874 11.33801 
1 1 1   16    6   30 o   44.090   8.1642   24.762   8.1603   29.955   23.927   24.078   8.6808   46.203   16.886   43.207   8.8342 2.996147 19.05736 
1 1 1   16    6   31 o   34.204   9.5693   15.441   8.0063   12.818   24.044   15.768   8.4909   37.618   15.867   34.507   9.9237 3.111366 18.71500 
1 1 1   16    6   32 o   69.880   5.2003   59.476   8.4919   72.713   25.236   57.786   9.0178   68.700   15.919   68.677   5.6282 0.2233124E-01 16.88444 
1 1 1   16    6   33 o   37.214   8.9382   18.580   7.7307   22.734   25.467   18.158   8.1135   40.233   16.600   36.603   9.3761 3.629829 19.06526 
1 1 1   16    6   34 o   57.433   6.0753   41.281   8.0878   48.802   26.240   40.492   8.5018   51.195   17.792   56.641   6.4946 -5.446350 18.94056 
1 1 1   16    6   35 o   29.556   9.3975   11.958   7.3534   6.4600   25.757   12.446   7.6727   33.035   15.045   30.069   9.6035 2.966318 17.84906 
1 1 1   16    6   36 o   32.088   9.2789   14.495   7.4052  -0.3451   26.038   15.801   7.7242   30.715   14.382   33.409   9.4176 -2.693798 17.19111 
1 1 1   16    6   37 o   28.249   9.2414   11.145   7.0785   33.179   26.209   9.4116   7.3517   40.193   16.733   26.499   9.4013 13.69462 19.19318 
1 1 1   16    6   38 o   38.159   8.3991   20.359   7.3392   29.107   26.757   19.648   7.6319   37.544   16.302   37.144   8.8548 0.3996544 18.55154 
1 1 1   16    6   39 o   54.262   6.4201   38.494   8.0405   0.0000   0.0000   38.494   8.0405  ?   ?    54.262   6.4201 0.000000 6.420105 
1 1 1   16    6   40 o   21.067   8.9133   3.5069   7.6243   0.0000   0.0000   3.5069   7.6243  ?   ?    21.067   8.9133 0.000000 8.913278 
1 1 1   16    7    1 o  110.947   5.7977  146.611   15.087  146.611   15.087   0.0000   0.0000  110.947   5.7977  ?   ?  0.000000 5.797655 
1 1 1   16    7    2 o   31.932   11.031   11.392   10.079   1.2033   12.128   34.138   18.121   26.574   11.242   51.570   14.385 -24.99607 18.25738 
1 1 1   16    7    3 o   52.465   7.5760   33.558   9.0842   53.679   12.487   10.937   13.240   66.450   8.1550   33.523   12.506 32.92706 14.92967 
1 1 1   16    7    4 o   25.941   10.087   5.2783   8.8425   3.5710   11.863   7.4127   13.264   27.670   11.363   31.230   12.293 -3.559208 16.74015 
1 1 1   16    7    5 o   25.508   10.029   4.7529   8.8194   10.772   11.834  -2.7682   13.228   32.495   11.875   25.707   11.305 6.787909 16.39607 
1 1 1   16    7    6 o  101.333   4.3158  121.481   10.293  122.759   14.065  120.008   15.105  101.463   5.9152  100.194   6.4391 1.268669 8.743646 
1 1 1   16    7    7 o  160.301   3.4412  303.426   12.983  296.053   17.986  311.450   18.761  158.083   4.8339  162.124   4.9167 -4.040161 6.894968 
1 1 1   16    7    8 o   69.536   5.7810   57.831   9.3757   59.183   12.853   56.293   13.707   69.860   7.9587   67.893   8.7837 1.967049 11.85305 
1 1 1   16    7    9 o  233.112   3.3121  641.513   18.172  636.497   25.161  646.984   26.274  231.859   4.6106  233.710   4.7764 -1.850677 6.638661 
1 1 1   16    7   10 o   80.774   4.9804   77.615   9.4223   81.228   12.832   73.387   13.880   82.294   6.6825   77.959   7.6636 4.335052 10.16791 
1 1 1   16    7   11 o  224.686   3.2756  595.936   17.323  588.152   24.095  604.265   24.922  222.885   4.5930  225.889   4.6875 -3.004303 6.562646 
1 1 1   16    7   12 f  144.832   3.8099  247.874   12.987  238.754   20.047  254.472   17.049  141.711   6.0102  146.542   4.9431 -4.830887 7.781840 
1 1 1   16    7   13 o   76.359   4.9342   69.372   8.8205   74.975   12.062   62.932   12.932   79.081   6.5390   72.128   7.7383 6.953651 10.13108 
1 1 1   16    7   14 o  112.801   3.7808  150.341   10.038  143.717   13.721  157.967   14.723  110.077   5.2960  115.384   5.4213 -5.306976 7.578776 
1 1 1   16    7   15 o   63.897   7.4350   49.416   10.973   66.920   21.639   43.358   12.731   72.708   13.128   59.286   9.4400 13.42185 16.16968 
1 1 1   16    7   16 o   75.140   6.4549   67.705   11.305   46.402   21.672   75.669   13.251   59.727   15.337   79.300   7.1772 -19.57333 16.93318 
1 1 1   16    7   17 o   44.660   10.299   25.108   10.605   13.191   20.598   29.406   12.370   39.276   15.361   48.221   11.126 -8.944839 18.96669 
1 1 1   16    7   18 o   90.599   5.5008   97.815   11.674  124.225   23.520   89.181   13.448  100.785   10.049   86.234   6.6779 14.55160 12.06543 
1 1 1   16    7   19 o  164.012   3.3693  317.684   13.007  329.509   29.729  314.885   14.464  165.845   7.6160  163.217   3.7652 2.628464 8.495870 
1 1 1   16    7   20 o  171.575   3.3803  347.737   13.651  365.809   31.738  343.635   15.121  174.607   7.7228  170.483   3.7684 4.123856 8.593179 
1 1 1   16    7   21 o  122.519   5.2522  178.372   15.146   0.0000   0.0000  178.372   15.146  ?   ?   122.519   5.2522 0.000000 5.252186 
1 1 1   16    7   22 o   78.448   10.629   76.758   19.120   0.0000   0.0000   76.758   19.120  ?   ?    78.448   10.629 0.000000 10.62895 
1 1 1   16    7   23 o  127.993   5.5569  195.355   16.740  178.876   26.815  205.879   21.429  120.622   9.5224  130.722   6.9901 -10.10016 11.81262 
1 1 1   16    7   24 o   92.451   5.2052  102.210   11.280  115.963   24.057   98.334   12.772   96.088   10.826   90.429   6.0352 5.659424 12.39447 
1 1 1   16    7   25 o   57.492   6.4817   40.254   8.6177   47.035   22.411   39.077   9.3355   58.259   15.900   56.417   7.1941 1.841434 17.45154 
1 1 1   16    7   26 o   29.792   10.596   10.066   9.3448   4.9844   21.752   11.216   10.349   34.854   14.911   31.295   11.149 3.558575 18.61771 
1 1 1   16    7   27 o  112.076   4.5458  149.983   11.991  179.939   26.587  142.333   13.435  119.568   9.5262  108.922   5.2407 10.64576 10.87258 
1 1 1   16    7   28 o   50.571   7.0826   31.856   8.1990   28.896   22.272   32.320   8.8183   45.436   16.337   50.732   7.6205 -5.296478 18.02731 
1 1 1   16    7   29 o   34.084   9.5466   15.315   7.9637   25.128   22.444   13.901   8.5179   42.753   16.211   32.608   10.078 10.14516 19.08801 
1 1 1   16    7   30 o   77.680   5.8399   74.030   10.599   91.867   24.045   69.728   11.808   80.586   13.129   74.855   6.7756 5.730705 14.77458 
1 1 1   16    7   31 o   80.734   4.7044   79.104   8.9006   55.088   25.607   82.404   9.4925   56.527   17.475   82.289   4.9237 -25.76115 18.15506 
1 1 1   16    7   32 o   39.149   8.6455   20.608   7.7535 -35.7963   24.892   26.668   8.1594   24.427   12.049   45.059   7.9860 -20.63113 14.45510 
1 1 1   16    7   33 o   67.056   5.2409   55.607   8.2059   13.261   25.119   60.666   8.6823   34.886   15.449   70.012   5.3083 -35.12622 16.33555 
1 1 1   16    7   34 o   62.037   5.5317   48.171   7.9924   44.286   25.483   48.595   8.4171   46.332   17.337   62.112   5.8256 -15.77990 18.28922 
1 1 1   16    7   35 o   29.844   9.2485   12.649   7.1677   39.552   25.347   10.311   7.4727   42.923   16.962   27.380   9.4961 15.54336 19.43909 
1 1 1   16    7   36 o   33.695   8.9957   16.353   7.2680 -10.8144   26.635   18.539   7.5547   27.515   13.328   35.946   8.9608 -8.430626 16.06013 
1 1 1   16    7   37 o   44.091   7.3699   26.360   7.3783 -29.1221   27.144   30.786   7.6669   24.436   12.146   48.011   6.9899 -23.57476 14.01373 
1 1 1   16    7   38 o   37.286   8.5443   20.119   7.3378   7.3792   26.895   21.143   7.6272   29.755   14.138   38.127   8.6924 -8.372005 16.59649 
1 1 1   16    7   39 o   31.783   9.1878   15.442   7.2615   35.078   25.029   13.637   7.5878   36.361   15.777   29.641   9.5590 6.719276 18.44733 
1 1 1   16    8    0 o   17.418   11.440  -1.9141   11.813  -1.9141   11.813  -1.9141   11.813   17.418   11.440   17.418   11.440 0.000000 0.000000 
1 1 1   16    8    1 o  165.510   3.9592  323.999   15.423  342.983   28.597  316.211   18.316  169.324   7.1755  163.326   4.7645 5.998856 8.613284 
1 1 1   16    8    2 o   27.564   10.863   5.6354   10.371   4.3011   19.699   6.1470   12.198   34.353   14.419   29.486   11.730 4.867077 18.58809 
1 1 1   16    8    3 o   26.403   10.483   4.8401   9.7248   1.9567   12.177   9.9167   16.158   26.968   11.329   34.687   13.594 -7.719498 17.69622 
1 1 1   16    8    4 o   44.213   9.3234   24.482   9.3968   27.155   11.536   19.212   16.199   46.300   10.786   40.540   13.986 5.759369 17.66204 
1 1 1   16    8    5 o   59.099   6.6781   42.197   9.1264   28.660   12.241   59.139   13.694   47.510   11.140   69.597   8.5389 -22.08648 14.03620 
1 1 1   16    8    6 o  127.441   3.7085  191.974   11.124  177.997   15.061  208.749   16.500  122.451   5.2258  132.594   5.2872 -10.14296 7.433909 
1 1 1   16    8    7 o   79.023   5.0556   74.380   9.3539   77.478   12.591   70.565   13.973   80.295   6.7243   76.300   7.8951 3.995331 10.37056 
1 1 1   16    8    8 o  175.900   3.3405  365.411   13.830  379.215   19.586  351.683   19.531  178.896   4.6516  172.236   4.8179 6.659241 6.696972 
1 1 1   16    8    9 o  109.935   4.0343  142.959   10.439  142.635   14.193  143.341   15.407  109.429   5.5285  109.585   5.9961 -0.1562729 8.155777 
1 1 1   16    8   10 o  183.377   3.3082  397.097   14.278  396.089   19.864  398.176   20.538  182.848   4.6156  183.290   4.7608 -0.4420471 6.630921 
1 1 1   16    8   11 o  202.582   3.8978  485.268   18.585  494.091   33.931  481.487   22.214  203.305   7.0909  201.579   4.6820 1.725372 8.497166 
1 1 1   16    8   12 o  156.286   4.8912  289.614   17.992   0.0000   0.0000  289.614   17.992  ?   ?   156.286   4.8912 0.000000 4.891175 
1 1 1   16    8   13 o  167.650   4.0009  332.451   15.787  357.988   30.441  323.055   18.465  172.880   7.4811  165.092   4.7520 7.787949 8.862687 
1 1 1   16    8   14 o  138.523   4.2373  227.131   13.815  238.302   27.089  223.205   16.061  140.547   8.2249  137.171   4.9747 3.375351 9.612289 
1 1 1   16    8   15 o  114.712   4.5964  155.941   12.410  181.007   24.493  147.284   14.394  122.264   8.5654  111.316   5.4940 10.94807 10.17597 
1 1 1   16    8   16 o   69.300   5.5861   57.478   9.0340   98.458   22.118   49.272   9.8973   89.153   10.758   63.888   6.6807 25.26494 12.66353 
1 1 1   16    8   17 o   76.741   5.0887   70.245   9.1391   69.944   22.102   70.307   10.037   73.911   13.189   76.667   5.6013 -2.755898 14.32915 
1 1 1   16    8   18 o   52.674   8.6232   34.365   10.321   29.966   20.966   35.772   11.857   48.491   15.907   53.415   9.7919 -4.924519 18.67909 
1 1 1   16    8   19 o   63.309   8.2584   49.213   12.013   0.0000   0.0000   49.213   12.013  ?   ?    63.309   8.2584 0.000000 8.258396 
1 1 1   16    8   20 o   19.044   9.0815 -13.9685   11.303   0.0000   0.0000 -13.9685   11.303  ?   ?    19.044   9.0815 0.000000 9.081548 
1 1 1   16    8   21 o   28.865   10.667   8.5330   9.5879   2.1594   20.859   10.240   10.796   33.673   14.507   31.016   11.342 2.656216 18.41444 
1 1 1   16    8   22 o   35.756   12.184   15.523   12.283   14.972   21.526   15.789   14.958   39.458   15.619   36.976   13.376 2.481724 20.56376 
1 1 1   16    8   23 o  106.034   3.9491  133.564   9.8558  127.168   24.324  134.821   10.780  100.246   10.463  106.438   4.3032 -6.191978 11.31363 
1 1 1   16    8   24 o  111.394   3.8689  147.520   10.144  155.372   25.672  146.068   11.042  110.866   9.9440  110.732   4.2368 0.1336899 10.80896 
1 1 1   16    8   25 o   59.726   6.0263   43.555   8.3556   37.406   21.684   44.628   9.0548   50.759   16.138   60.295   6.4822 -9.536732 17.39087 
1 1 1   16    8   26 o   54.544   6.4104   36.716   8.0726   52.562   21.732   34.180   8.6948   59.816   15.357   52.262   7.2650 7.554161 16.98883 
1 1 1   16    8   27 o   26.976   9.5915   8.5701   7.6562   29.995   21.076   5.3129   8.2176   44.955   15.921   24.523   9.6683 20.43202 18.62686 
1 1 1   16    8   28 o   21.735   8.9932   2.7495   7.5043  -0.4870   22.081   3.1721   7.9793   31.177   14.092   22.523   9.2925 8.654272 16.88017 
1 1 1   16    8   29 o   44.876   7.6954   26.112   7.8356   57.923   23.509   22.136   8.3108   59.063   16.353   40.616   8.9362 18.44678 18.63518 
1 1 1   16    8   30 o   39.920   10.435   22.627   9.9143 -15.8863   23.786   30.725   10.907   27.140   13.005   46.878   10.177 -19.73758 16.51373 
1 1 1   16    8   31 o   35.375   10.899   18.333   9.9711   18.963   24.143   18.203   10.948   36.310   15.626   35.033   11.495 1.277130 19.39827 
1 1 1   16    8   32 f   17.187   8.2546 -10.5358   9.7075 -31.9694   23.280  -6.0245   10.680   23.173   11.471   19.754   9.2375 3.418755 14.72787 
1 1 1   16    8   33 o   24.972   9.3820   7.9118   7.4780   45.033   24.229   4.0035   7.8618   45.331   16.916   22.059   9.1724 23.27284 19.24267 
1 1 1   16    8   34 o   17.440   7.9672  -2.3422   7.2927   0.2832   25.017  -2.5860   7.6239   28.830   13.680   17.700   8.1082 11.13049 15.90246 
1 1 1   16    8   35 o   24.936   9.2528   8.4600   7.2292   0.0000   0.0000   8.4600   7.2292  ?   ?    24.936   9.2528 0.000000 9.252819 
1 1 1   16    8   36 o   20.344   8.4755   3.6428   6.7308  -3.4080   24.773   4.2047   6.9939   26.762   12.936   20.971   8.6800 5.790796 15.57857 
1 1 1   16    8   37 o   25.971   9.1038   10.082   6.8767   31.632   25.221   8.3514   7.1476   34.541   15.379   24.304   9.1641 10.23726 17.90211 
1 1 1   16    8   38 o   22.182   8.8709   6.2664   7.0117 -33.9334   24.914   9.7245   7.3071   21.475   10.811   25.311   9.3194 -3.836557 14.27331 
1 1 1   16    9    0 o   23.542   13.516   8.4177   11.929   8.4177   11.929   8.4177   11.929   23.542   13.516   23.542   13.516 0.000000 0.000000 
1 1 1   16    9    1 o  108.338   4.0256  138.925   10.265  146.973   14.514  130.870   14.520  111.144   5.5482  104.640   5.9197 6.504417 8.113318 
1 1 1   16    9    2 o   47.646   7.9802   28.010   8.6328   36.201   12.226   19.867   12.191   53.718   10.039   39.791   12.011 13.92666 15.65376 
1 1 1   16    9    3 o   63.660   5.9194   48.689   8.7677   43.672   11.939   54.562   12.918   59.518   8.7869   66.768   8.4063 -7.250435 12.16036 
1 1 1   16    9    4 o   95.579   5.2079  108.861   11.672   85.404   21.962  118.093   13.778   82.533   11.628   99.385   5.9170 -16.85226 13.04689 
1 1 1   16    9    5 o   64.245   7.3473   50.111   10.910   44.575   21.001   52.158   12.768   58.131   15.183   65.226   8.5207 -7.095581 17.41083 
1 1 1   16    9    6 o   61.272   9.1550   46.405   12.798   50.684   20.832   43.811   16.220   62.208   14.496   58.518   12.173 3.689713 18.92918 
1 1 1   16    9    7 o   64.773   6.5396   50.617   9.8334   51.192   12.152   49.526   16.736   64.712   8.1601   62.426   11.823 2.285534 14.36586 
1 1 1   16    9    8 o  109.288   5.7349  142.609   14.700  140.374   22.244  144.342   19.588  107.357   8.8827  109.342   7.6594 -1.984886 11.72900 
1 1 1   16    9    9 o   93.983   5.3327  105.356   11.748  104.668   21.867  105.635   13.929   92.048   10.268   93.850   6.3429 -1.801765 12.06911 
1 1 1   16    9   10 o  141.909   4.1994  238.541   14.026  250.888   26.264  233.615   16.590  144.213   7.7664  140.239   5.0261 3.973328 9.250873 
1 1 1   16    9   11 o  111.960   4.6756  148.734   12.321  190.072   24.163  134.208   14.323  125.241   8.2430  105.977   5.7639 19.26423 10.05828 
1 1 1   16    9   12 o  123.034   4.1422  179.323   11.995   0.0000   0.0000  179.323   11.995  ?   ?   123.034   4.1422 0.000000 4.142239 
1 1 1   16    9   13 o  132.008   3.6279  206.152   11.272  156.796   24.484  219.426   12.698  113.166   9.2737  136.123   3.9632 -22.95731 10.08505 
1 1 1   16    9   14 o   31.073   11.052   10.606   10.167 -11.6815   20.470   17.904   11.714   28.835   13.238   37.876   11.837 -9.040945 17.75821 
1 1 1   16    9   15 o   99.160   4.9247  116.937   11.494  104.145   22.233  121.602   13.427   91.380   10.530  100.792   5.6832 -9.411736 11.96554 
1 1 1   16    9   16 o   50.477   8.9384   31.909   10.231   39.805   20.843   29.403   11.742   54.333   15.525   47.879   10.690 6.454010 18.84924 
1 1 1   16    9   17 o   40.038   9.9400   20.530   9.3238   0.0000   0.0000   20.530   9.3238  ?   ?    40.038   9.9400 0.000000 9.939975 
1 1 1   16    9   18 o   74.309   5.6762   66.472   9.8525   0.0000   0.0000   66.472   9.8525  ?   ?    74.309   5.6762 0.000000 5.676234 
1 1 1   16    9   19 o   71.116   6.1819   61.282   10.245  102.841   22.553   50.478   11.499   89.888   10.882   63.936   7.8035 25.95233 13.39057 
1 1 1   16    9   20 o  111.759   4.3913  148.827   11.551  153.258   24.733  147.591   13.063  110.517   9.6036  111.092   4.9960 -0.5753937 10.82537 
1 1 1   16    9   21 o   94.070   4.1411  105.424   9.1688  109.140   23.696  104.770   9.9434   91.755   11.205   93.671   4.5101 -1.915680 12.07855 
1 1 1   16    9   22 o   56.223   7.5855   39.506   9.7818   43.810   21.713   38.409   10.957   54.652   15.913   54.905   8.7739 -0.2531548 18.17170 
1 1 1   16    9   23 o   82.728   4.4907   82.226   8.7113   85.817   22.976   81.623   9.4142   79.237   12.753   82.270   4.8836 -3.033463 13.65564 
1 1 1   16    9   24 o   36.384   8.7173   17.380   7.3673   26.923   20.404   15.949   7.9002   43.133   15.620   34.670   9.4312 8.463737 18.24603 
1 1 1   16    9   25 o   37.740   8.4837   18.752   7.3526   1.6790   20.658   21.228   7.8678   31.140   13.888   40.166   8.5829 -9.025309 16.32574 
1 1 1   16    9   26 o   18.469   8.1489  -0.8794   6.9264   17.818   20.051  -3.4127   7.3808   36.928   14.919   17.626   8.0378 19.30177 16.94623 
1 1 1   16    9   27 o   58.826   5.5676   42.922   7.6170   73.067   22.649   39.078   8.0881   68.215   14.551   55.728   6.2756 12.48711 15.84622 
1 1 1   16    9   28 o   18.928   8.2495   0.2720   6.9046   23.807   22.905  -2.0804   7.2414   38.308   15.767   17.926   8.0895 20.38176 17.72144 
1 1 1   16    9   29 o   46.435   6.9665   28.154   7.3790   7.4672   22.622   30.617   7.8059   31.391   14.219   48.391   7.0615 -17.00039 15.87628 
1 1 1   16    9   30 o   44.732   7.2846   26.653   7.4056   49.892   23.102   23.991   7.8181   48.859   16.709   41.725   8.2531 7.133286 18.63573 
1 1 1   16    9   31 o   47.660   6.8987   30.138   7.5135   60.180   24.210   26.936   7.9038   52.152   17.092   44.293   7.8698 7.859203 18.81713 
1 1 1   16    9   32 o   62.858   5.4516   50.368   7.9857   52.659   24.644   50.100   8.4411   46.103   17.088   62.362   5.8180 -16.25967 18.05166 
1 1 1   16    9   33 o   31.785   9.9469   15.872   8.2682   20.917   24.541   15.226   8.7817   32.425   14.736   30.909   10.302 1.515736 17.97991 
1 1 1   16    9   34 o   19.988   8.5393   2.9939   7.1170   15.365   24.654   1.8692   7.4335   30.065   14.051   19.509   8.5296 10.55626 16.43742 
1 1 1   16    9   35 o   17.186   7.8110  -0.9302   6.8971   13.196   24.726  -2.1220   7.1822   28.741   13.627   16.868   7.7794 11.87247 15.69114 
1 1 1   16    9   36 o   31.064   11.392   18.226   10.902   13.029   24.999   19.447   12.115   27.907   13.362   31.353   11.905 -3.445808 17.89569 
1 1 1   16   10    0 o   77.030   7.0748   71.877   12.578   71.877   12.578   71.877   12.578   77.030   7.0748   77.030   7.0748 0.000000 0.000000 
1 1 1   16   10    1 o   49.748   7.4305   30.426   8.4337   35.923   11.963   24.995   11.892   53.372   9.8869   44.045   11.387 9.327084 15.08054 
1 1 1   16   10    2 o   84.167   4.5408   84.355   8.9620   82.619   12.524   86.178   12.830   82.795   6.4782   84.564   6.4960 -1.769028 9.174159 
1 1 1   16   10    3 o   81.966   5.8083   80.616   11.133   54.863   20.699   91.098   13.206   64.500   14.034   86.952   6.4995 -22.45194 15.46558 
1 1 1   16   10    4 o  112.072   4.6060  149.197   12.150  171.972   23.414  140.805   14.213  118.765   8.4310  108.501   5.5844 10.26401 10.11269 
1 1 1   16   10    5 o   72.095   6.3528   62.721   10.670   67.948   21.468   61.006   12.296   72.393   13.081   70.753   7.4979 1.639938 15.07715 
1 1 1   16   10    6 o   45.719   9.6532   26.507   10.062   68.823   20.843   13.650   11.489   73.089   12.569   34.164   11.779 38.92534 17.22596 
1 1 1   16   10    7 o   83.839   5.6708   84.305   11.124  101.302   22.292   78.669   12.837   89.894   10.749   80.633   6.8283 9.261009 12.73438 
1 1 1   16   10    8 o   59.854   6.2040   43.351   8.6131   41.656   19.904   43.742   9.5539   55.665   14.898   59.935   6.8984 -4.269779 16.41741 
1 1 1   16   10    9 o   72.466   5.3232   62.961   9.0158   54.540   20.588   64.959   10.028   64.078   14.039   73.474   5.8474 -9.396240 15.20816 
1 1 1   16   10   10 o   54.135   10.236   37.297   12.564   30.966   19.568   41.738   16.389   48.319   15.326   56.385   12.659 -8.066109 19.87848 
1 1 1   16   10   11 o  100.989   6.1768  122.807   14.611  117.869   22.596  126.354   19.155   97.165   10.025  101.641   8.0733 -4.475838 12.87134 
1 1 1   16   10   12 o  102.050   8.0030  127.481   19.069   0.0000   0.0000  127.481   19.069  ?   ?   102.050   8.0030 0.000000 8.002975 
1 1 1   16   10   13 o   25.324   10.202   4.3076   9.3476  -1.1700   19.182   6.0133   10.705   30.927   13.607   27.708   11.000 3.218481 17.49693 
1 1 1   16   10   14 o  109.434   4.2208  142.458   10.872   0.0000   0.0000  142.458   10.872  ?   ?   109.434   4.2208 0.000000 4.220842 
1 1 1   16   10   15 o   75.662   5.4599   69.013   9.6579   0.0000   0.0000   69.013   9.6579  ?   ?    75.662   5.4599 0.000000 5.459884 
1 1 1   16   10   16 o   85.487   5.9961   88.568   11.988   0.0000   0.0000   88.568   11.988  ?   ?    85.487   5.9961 0.000000 5.996074 
1 1 1   16   10   17 o   82.725   5.3338   82.594   10.330   73.323   21.483   85.382   11.781   73.747   12.844   83.836   6.0104 -10.08967 14.18047 
1 1 1   16   10   18 o   62.013   5.7944   46.886   8.3594   61.234   21.308   44.277   9.0879   65.984   14.145   59.962   6.5456 6.021412 15.58637 
1 1 1   16   10   19 o   75.864   4.8228   69.427   8.5668   91.694   22.263   65.557   9.2815   82.689   11.771   73.481   5.4045 9.208038 12.95264 
1 1 1   16   10   20 f   23.589   9.2326   4.9893   7.4453 -23.0339   19.589   9.7211   8.0494   23.944   11.557   28.264   9.8527 -4.320518 15.18681 
1 1 1   16   10   21 o   46.915   7.1603   27.899   7.6560   40.881   20.491   25.793   8.2537   51.165   15.600   44.616   8.1605 6.548626 17.60558 
1 1 1   16   10   22 o   20.507   9.1043  -1.2782   8.7776   36.545   19.468 -10.9291   9.8339   47.986   15.294   17.662   8.4358 30.32369 17.46653 
1 1 1   16   10   23 o   44.228   7.4194   25.301   7.4500   38.455   20.869   23.380   7.9755   47.878   15.878   41.990   8.3637 5.888027 17.94598 
1 1 1   16   10   24 o   73.007   4.6838   65.136   8.0059   62.246   20.786   65.640   8.6752   62.443   14.432   73.055   5.0768 -10.61236 15.29903 
1 1 1   16   10   25 o   46.151   6.9588   27.651   7.3240   52.271   21.524   24.427   7.7888   53.980   15.880   42.674   8.0498 11.30669 17.80377 
1 1 1   16   10   26 o   14.638   7.0076  -7.7443   6.8700   8.5921   20.433  -9.8264   7.2947   30.810   13.771   14.460   6.9972 16.34990 15.44646 
1 1 1   16   10   27 o   54.425   5.9856   37.980   7.5408   18.990   22.521   40.377   8.0027   34.051   14.868   55.987   6.1757 -21.93614 16.09978 
1 1 1   16   10   28 o   24.766   9.1139   8.2247   6.9871  -2.2789   21.516   9.4630   7.3875   26.793   12.706   26.045   9.4035 0.7475491 15.80691 
1 1 1   16   10   29 o   26.333   9.1959   10.065   7.0135   14.462   22.906   9.6103   7.3674   30.843   14.101   25.902   9.3847 4.940857 16.93887 
1 1 1   16   10   30 o   18.995   8.2435   1.7701   6.8345 -11.8742   22.319   3.1819   7.1794   24.113   11.795   20.255   8.6132 3.857380 14.60480 
1 1 1   16   10   31 o   40.390   7.7766   23.336   7.1245   10.595   23.592   24.614   7.4734   28.424   13.427   41.321   7.9730 -12.89751 15.61590 
1 1 1   16   10   32 o   15.325   7.2291  -4.3511   6.7948 -29.2391   23.240  -2.0247   7.1053   21.159   10.624   16.760   7.7324 4.399183 13.13984 
1 1 1   16   10   33 o   26.910   9.2984   11.799   7.1616   63.752   24.030   6.7350   7.5025   44.738   16.816   22.357   9.0921 22.38111 19.11683 
1 1 1   16   10   34 o   19.456   8.4425   3.2607   7.1666  -3.5982   23.899   3.9384   7.5123   23.814   11.757   20.109   8.6846 3.705561 14.61717 
1 1 1   16   10   35 o   19.975   8.8292   3.5570   8.1664 -19.9015   25.584   6.2184   8.6172   21.628   10.897   21.744   9.3459 -0.1161556 14.35574 
1 1 1   16   11    0 o   22.157   14.418  -0.8868   18.139  -0.8868   18.139  -0.8868   18.139   22.157   14.418   22.157   14.418 0.000000 0.000000 
1 1 1   16   11    1 o   82.223   7.5262   82.935   14.404   82.205   20.291   83.676   20.449   80.044   11.067   80.779   11.045 -0.7347183 15.63506 
1 1 1   16   11    2 o   67.294   6.3818   55.082   9.9873   44.718   19.573   58.730   11.613   56.991   14.543   69.194   7.2377 -12.20292 16.24489 
1 1 1   16   11    3 o   37.187   10.682   17.914   9.8437   0.1460   19.175   24.273   11.471   31.261   13.683   42.968   11.221 -11.70683 17.69506 
1 1 1   16   11    4 o   94.484   4.2598  106.269   9.4732  102.840   21.585  107.087   10.543   89.982   10.382   94.722   4.7289 -4.739594 11.40833 
1 1 1   16   11    5 o   49.519   7.3020   30.417   8.2552   21.743   19.792   32.244   9.0830   41.882   15.350   50.821   7.8461 -8.939468 17.23921 
1 1 1   16   11    6 o   96.590   4.1524  111.046   9.4402  133.189   21.837  105.957   10.469  103.275   9.0757   94.075   4.7433 9.199898 10.24052 
1 1 1   16   11    7 o   95.468   4.9053  109.292   10.985  116.341   20.310  106.377   13.060   96.413   9.0563   93.774   5.9481 2.638588 10.83498 
1 1 1   16   11    8 o   41.794   9.6457   22.684   9.2958   21.760   17.978   23.021   10.860   41.167   14.691   41.735   10.927 -0.5683632 18.30958 
1 1 1   16   11    9 o  112.239   4.3673  150.335   11.537  154.131   21.997  148.895   13.551  111.274   8.4625  111.391   5.1684 -0.1171341 9.916000 
1 1 1   16   11   10 o   67.806   5.3604   55.628   8.4851   62.052   20.011   54.220   9.3690   67.508   13.067   66.695   6.0336 0.8126068 14.39242 
1 1 1   16   11   11 o   80.775   4.7165   78.421   8.9280   42.020   22.155   85.479   9.7551   53.325   16.213   84.259   4.9405 -30.93323 16.94893 
1 1 1   16   11   12 o   69.299   5.7481   58.482   9.2909   0.0000   0.0000   58.482   9.2909  ?   ?    69.299   5.7481 0.000000 5.748098 
1 1 1   16   11   13 f   99.761   5.3188  120.463   12.444   0.0000   0.0000  120.463   12.444  ?   ?    99.761   5.3188 0.000000 5.318792 
1 1 1   16   11   14 o   38.904   10.050   20.271   9.2679   49.063   20.428   12.808   10.400   57.514   14.952   31.953   11.196 25.56052 18.67895 
1 1 1   16   11   15 o   86.636   5.3328   91.286   10.821  112.668   21.662   84.176   12.492   92.624   10.100   82.546   6.4816 10.07806 12.00116 
1 1 1   16   11   16 o   66.258   6.5148   54.605   10.028   38.558   20.223   59.838   11.548   49.638   15.560   68.974   7.2207 -19.33611 17.15369 
1 1 1   16   11   17 o   41.261   9.5511   23.016   9.0922   7.3755   19.947   27.118   10.215   32.598   14.115   44.632   9.9750 -12.03419 17.28386 
1 1 1   16   11   18 o  119.224   3.6227  170.262   10.166  159.022   23.806  172.769   11.242  109.714   9.3065  119.879   3.9845 -10.16557 10.12360 
1 1 1   16   11   19 o   27.877   9.4896   10.155   7.4515   3.0646   19.291   11.398   8.0785   29.885   13.367   29.250   9.8811 0.6355648 16.62275 
1 1 1   16   11   20 o   42.953   7.7396   24.366   7.5367   4.6830   19.630   27.769   8.1623   30.191   13.495   45.852   7.8452 -15.66144 15.61004 
1 1 1   16   11   21 o   39.493   8.0800   21.078   7.2576   9.8301   19.396   22.910   7.8262   31.440   13.761   41.019   8.3892 -9.578909 16.11662 
1 1 1   16   11   22 o   43.098   9.1601   26.184   9.0056   48.166   19.650   20.339   10.132   51.432   15.185   36.604   10.927 14.82781 18.70835 
1 1 1   16   11   23 o   38.251   8.2288   20.357   7.1886   27.581   19.921   19.276   7.7079   37.792   15.005   36.643   9.0020 1.148373 17.49777 
1 1 1   16   11   24 o   25.366   9.1152   8.8676   6.9322  -6.1925   19.360   11.083   7.4245   24.906   11.879   27.622   9.4719 -2.715855 15.19320 
1 1 1   16   11   25 o   23.670   9.0192   7.3373   6.9693   10.891   20.406   6.8681   7.4152   29.381   13.385   23.438   9.2020 5.942986 16.24307 
1 1 1   16   11   26 o   29.274   9.2134   13.153   7.0825   18.010   20.101   12.464   7.5679   30.928   13.752   28.365   9.5638 2.563038 16.75071 
1 1 1   16   11   27 o   18.598   8.1491   1.5024   6.8182   4.8081   20.351   1.0844   7.2364   26.310   12.442   18.717   8.2902 7.593452 14.95064 
1 1 1   16   11   28 o   37.813   8.5264   21.644   7.4074   2.1239   21.762   24.202   7.8778   25.463   12.262   39.952   8.6298 -14.48979 14.99467 
1 1 1   16   11   29 o   36.421   8.7235   20.683   7.3795   54.903   22.179   16.423   7.8254   42.452   16.110   31.245   9.6603 11.20719 18.78458 
1 1 1   16   11   30 o   13.912   6.7491  -7.6686   6.8982   29.952   22.488 -11.5762   7.2476   30.905   14.069   13.126   6.4796 17.77836 15.48897 
1 1 1   16   11   31 o   16.081   7.5263  -2.4461   7.1155   25.599   22.856  -5.4560   7.4876   28.650   13.434   15.225   7.2957 13.42486 15.28713 
1 1 1   16   11   32 o   15.635   7.4212  -3.6932   7.3742 -10.1422   22.720  -2.9338   7.7963   21.531   10.766   16.328   7.7148 5.202686 13.24458 
1 1 1   16   11   33 o   15.974   7.5411  -2.5416   7.4205   18.726   23.735  -4.8456   7.8121   25.349   12.348   15.435   7.4111 9.913938 14.40101 
1 1 1   16   12    0 o   38.751   12.770   23.015   10.342   23.015   10.342   23.015   10.342   38.751   12.770   38.751   12.770 0.000000 0.000000 
1 1 1   16   12    1 o   59.376   7.0409   44.093   9.6481   42.956   18.150   44.541   11.391   54.168   14.099   58.945   8.4522 -4.777142 16.43844 
1 1 1   16   12    2 o   20.904   9.3005  -1.8219   9.2073   0.8990   17.404  -2.8793   10.850   29.216   12.903   22.164   9.9611 7.052088 16.30048 
1 1 1   16   12    3 o   99.216   6.0793  120.689   14.128  114.245   20.851  126.160   19.210   93.810   9.5777   99.798   8.2523 -5.988167 12.64248 
1 1 1   16   12    4 o   27.373   11.239   5.7088   11.601  -3.0895   18.213   11.716   15.049   28.232   12.776   32.923   13.051 -4.691574 18.26342 
1 1 1   16   12    5 o   51.069   10.591   35.323   12.313   40.557   19.599   31.910   15.826   51.536   15.151   46.713   13.581 4.822163 20.34724 
1 1 1   16   12    6 o   19.712   8.8912  -2.9355   8.7361   2.2547   16.734  -4.8801   10.243   29.107   12.760   20.536   9.4043 8.570517 15.85100 
1 1 1   16   12    7 o   60.253   5.5695   44.581   7.8090   39.458   18.117   45.750   8.6543   51.037   14.436   60.780   6.1334 -9.742733 15.68477 
1 1 1   16   12    8 o   70.334   5.5213   60.661   9.0666   0.0000   0.0000   60.661   9.0666  ?   ?    70.334   5.5213 0.000000 5.521259 
1 1 1   16   12    9 o  109.909   4.1736  145.254   10.797   0.0000   0.0000  145.254   10.797  ?   ?   109.909   4.1736 0.000000 4.173577 
1 1 1   16   12   10 o   31.676   10.446   13.493   9.0375   0.3168   18.956   17.369   10.281   29.247   13.153   35.279   11.100 -6.031389 17.21121 
1 1 1   16   12   11 o  106.864   4.4115  138.016   11.096  135.326   21.539  138.987   12.946  101.272   9.1345  106.730   5.1535 -5.458153 10.48798 
1 1 1   16   12   12 o   38.724   9.3983   20.584   8.4792   0.0000   0.0000   20.584   8.4792  ?   ?    38.724   9.3983 0.000000 9.398303 
1 1 1   16   12   13 o   85.386   4.3006   88.487   8.6152   83.868   20.412   89.489   9.5031   76.241   11.753   85.595   4.7354 -9.353813 12.67092 
1 1 1   16   12   14 o   75.162   4.7486   69.235   8.3574   57.111   20.102   71.769   9.1892   59.083   14.552   76.265   5.1494 -17.18188 15.43583 
1 1 1   16   12   15 o   59.043   5.6827   43.736   7.7996   35.565   18.965   45.400   8.5567   44.747   15.139   59.845   6.1630 -15.09821 16.34585 
1 1 1   16   12   16 o   23.071   9.0949   5.6041   7.2713   31.889   18.490   0.7956   7.9085   42.001   14.909   20.178   8.8107 21.82323 17.31743 
1 1 1   16   12   17 o   71.938   4.7990   64.112   8.0790   10.987   20.247   74.173   8.8108   31.218   13.845   77.344   4.8648 -46.12620 14.67485 
1 1 1   16   12   18 o   31.500   9.3155   14.517   7.3895   2.1356   19.420   16.614   7.9906   27.533   12.731   33.479   9.6265 -5.945816 15.96074 
1 1 1   16   12   19 o   49.581   6.5882   32.454   7.4978   59.937   19.692   27.794   8.1086   56.624   14.660   44.737   7.9941 11.88760 16.69804 
1 1 1   16   12   20 o   74.010   5.8474   70.848   10.103   37.312   20.176   82.071   11.672   40.494   15.366   79.090   6.3229 -38.59604 16.61578 
1 1 1   16   12   21 o   25.176   10.122   8.6970   9.1823  -3.2652   19.601   12.060   10.393   24.714   11.833   27.758   10.896 -3.043724 16.08499 
1 1 1   16   12   22 o   47.472   8.8028   33.619   9.4736   17.994   19.902   38.196   10.772   30.170   13.530   49.759   9.5451 -19.58883 16.55812 
1 1 1   16   12   23 o   38.101   12.415   28.783   12.780   4.7614   19.651   46.393   16.825   25.569   12.130   46.092   14.151 -20.52329 18.63836 
1 1 1   16   12   24 o   12.765   6.3000 -11.4128   6.8405   15.135   19.433 -15.1677   7.3083   27.727   12.790   12.373   6.1745 15.35341 14.20281 
1 1 1   16   12   25 o   20.850   8.7666   5.2041   7.3019  -0.5818   20.196   6.0742   7.8317   23.468   11.422   21.681   9.0956 1.787045 14.60124 
1 1 1   16   12   26 o   22.387   9.0236   7.5658   7.3173   10.892   19.686   7.0326   7.8821   25.322   12.050   22.096   9.1858 3.226158 15.15225 
1 1 1   16   12   27 o   14.286   6.9156  -6.7551   7.1449   16.978   20.389 -10.0774   7.6287   26.144   12.389   13.768   6.7673 12.37620 14.11722 
1 1 1   16   12   28 o   28.906   9.4844   15.406   7.4534   47.120   20.946   10.808   7.9754   34.530   14.698   24.293   9.5415 10.23757 17.52384 
1 1 1   16   12   29 o   25.955   9.3287   12.738   7.2610   29.112   20.489   10.386   7.7650   27.629   12.878   23.622   9.3711 4.007504 15.92662 
1 1 1   16   12   30 o   26.706   9.3750   13.968   7.2938  -7.3286   20.639   17.007   7.7969   20.113   10.087   29.180   9.7066 -9.066126 13.99849 
1 1 1   16   12   31 f   15.098   7.2488  -3.6202   7.4716   12.681   21.442  -5.8730   7.9712   22.479   11.105   14.755   7.1802 7.724076 13.22437 
1 1 1   16   13    0 o   28.215   15.866   14.102   15.980   14.102   15.980   14.102   15.980   28.215   15.866   28.215   15.866 0.000000 0.000000 
1 1 1   16   13    1 o   39.827   11.452   24.003   11.308   14.165   16.384   32.952   15.627   32.537   13.357   44.681   13.623 -12.14330 19.07885 
1 1 1   16   13    2 f   58.393   5.7420   42.876   7.7896   23.824   10.865   63.027   11.174   39.873   11.145   69.968   6.8739 -30.09471 13.09415 
1 1 1   16   13    3 o   13.763   6.6906 -10.3147   6.8742 -10.2436   9.5306 -10.3918   9.9247   17.138   8.2175   17.528   8.3993 -0.3894005 11.75056 
1 1 1   16   13    4 o   37.292   9.3749   19.734   8.2196   13.139   13.139   23.975   10.536   31.002   12.225   40.057   10.889 -9.054745 16.37104 
1 1 1   16   13    5 o   17.739   8.1551  -3.4896   7.8070 -13.7750   12.126   3.7920   10.203   18.711   9.0461   23.922   10.222 -5.210693 13.65026 
1 1 1   16   13    6 o   28.791   11.115   11.037   10.677   0.0000   0.0000   11.037   10.677  ?   ?    28.791   11.115 0.000000 11.11513 
1 1 1   16   13    7 o   34.443   10.402   17.707   9.1427   20.729   18.431   16.721   10.530   35.260   14.283   33.133   11.281 2.126354 18.20014 
1 1 1   16   13    8 o   17.200   8.1113  -6.4317   8.5445  -1.8980   16.745  -8.0277   9.9353   25.398   11.771   18.129   8.6077 7.269110 14.58248 
1 1 1   16   13    9 o   43.381   9.0686   26.796   8.9614   22.893   17.422   28.201   10.450   35.857   14.096   43.355   10.378 -7.497639 17.50489 
1 1 1   16   13   10 o   73.074   5.5671   67.687   9.5030   78.399   19.332   64.274   10.912   70.318   12.118   70.104   6.6949 0.2141495 13.84436 
1 1 1   16   13   11 o   44.258   8.7493   27.933   8.7911   35.327   18.227   25.692   10.036   41.887   14.809   40.846   10.409 1.040634 18.10118 
1 1 1   16   13   12 o   32.508   10.704   16.863   9.4913   0.0000   0.0000   16.863   9.4913  ?   ?    32.508   10.704 0.000000 10.70446 
1 1 1   16   13   13 o   22.151   8.8342   5.6718   6.9343   11.442   17.596   4.6109   7.5449   28.941   12.868   21.697   9.0008 7.244110 15.70327 
1 1 1   16   13   14 o   25.007   9.1307   8.9904   6.9934   3.8443   17.956   9.9106   7.5929   26.056   12.115   25.928   9.5069 0.1281090 15.39969 
1 1 1   16   13   15 o   29.785   9.1663   13.775   7.0547   22.358   17.825   12.181   7.6820   32.394   13.663   27.847   9.6299 4.546150 16.71551 
1 1 1   16   13   16 o   49.312   6.6799   33.276   7.5534   65.485   18.842   27.109   8.2449   57.002   14.118   42.662   8.5095 14.34057 16.48407 
1 1 1   16   13   17 o   11.180   5.6288 -17.7858   6.7648 -14.1060   16.657 -18.5126   7.4028   20.185   9.9366   11.811   5.9390 8.373946 11.57619 
1 1 1   16   13   18 o   54.121   6.0204   39.629   7.5391   20.745   19.179   43.081   8.1992   29.388   13.222   56.082   6.3218 -26.69429 14.65578 
1 1 1   16   13   19 o   24.675   9.2465   9.9731   7.2542   32.621   18.613   5.9169   7.8771   33.434   14.024   21.525   9.0808 11.90940 16.70747 
1 1 1   16   13   20 o   37.735   8.6159   22.787   7.4841   8.2014   18.881   25.506   8.1518   24.481   11.692   39.556   8.9632 -15.07516 14.73199 
1 1 1   16   13   21 o   45.800   7.3867   31.347   7.6919   79.906   19.988   22.906   8.3336   56.664   14.819   36.053   9.6360 20.61087 17.67635 
1 1 1   16   13   22 o   54.615   6.3388   42.493   7.9968   24.224   20.219   45.881   8.7068   27.275   12.740   56.186   6.7171 -28.91050 14.40191 
1 1 1   16   13   23 o   14.456   6.9781  -5.5493   7.1452 -16.2489   19.287  -3.8472   7.6926   19.103   9.6032   15.586   7.4490 3.516543 12.15353 
1 1 1   16   13   24 o   28.824   9.5056   16.140   7.4834   11.706   19.423   16.914   8.1094   23.135   11.247   28.828   9.8984 -5.693346 14.98212 
1 1 1   16   13   25 o   22.748   9.0464   9.9117   7.2524   19.867   19.220   8.2589   7.8313   24.266   11.644   21.399   9.0425 2.866945 14.74283 
1 1 1   16   13   26 o   48.772   7.0180   37.053   7.8243   26.218   20.249   38.955   8.4832   24.715   11.884   49.051   7.5933 -24.33574 14.10260 
1 1 1   16   13   27 o   21.877   9.7798   11.070   10.310  -2.8801   20.184   15.994   11.993   19.393   9.7590   23.658   10.564 -4.265083 14.38159 
1 1 1   16   13   28 o   21.800   9.7880   12.004   10.449   13.400   20.103   11.487   12.231   21.053   10.462   21.242   9.9173 -0.1889324 14.41582 
1 1 1   16   14    0 o   26.144   14.437   12.963   12.952   12.963   12.952   12.963   12.952   26.144   14.437   26.144   14.437 0.000000 0.000000 
1 1 1   16   14    1 o   44.858   8.3889   29.724   8.5315   26.398   13.292   32.055   11.126   36.208   12.659   43.452   10.898 -7.243889 16.70360 
1 1 1   16   14    2 o   23.050   9.6697   6.5025   8.8510  -9.1401   16.102   13.275   10.595   21.164   10.277   27.905   10.986 -6.741381 15.04358 
1 1 1   16   14    3 o   19.872   8.8876   1.5186   8.5260   4.5270   15.401   0.1893   10.238   24.516   11.336   20.443   9.3763 4.072777 14.71141 
1 1 1   16   14    4 o   31.671   10.131   16.969   8.5364   14.239   15.724   18.110   10.165   28.128   12.349   31.626   11.069 -3.497974 16.58382 
1 1 1   16   14    5 o   15.541   7.5001  -7.9223   8.2437 -34.4243   15.503   2.5245   9.7338   16.410   8.2939   21.065   9.4533 -4.654692 12.57588 
1 1 1   16   14    6 o   49.580   6.4038   33.602   7.2983   32.278   10.172   35.006   10.478   44.412   9.9745   46.453   9.8867 -2.041370 14.04414 
1 1 1   16   14    7 o   15.026   7.1199  -4.5488   6.7295   0.5882   9.3653 -10.0324   9.6761   19.718   9.0159   16.188   7.8850 3.530354 11.97743 
1 1 1   16   14    8 o   33.543   9.4641   18.689   7.7968   28.623   9.6997   0.5520   13.107   41.145   10.092   21.655   10.160 19.49044 14.32082 
1 1 1   16   14    9 o   31.550   8.8742   16.144   6.8663   15.584   9.6437   16.720   9.7786   28.816   10.688   29.671   10.802 -0.8554573 15.19625 
1 1 1   16   14   10 o   20.447   8.3891   5.3212   6.4583   3.1730   8.7028   7.9543   9.6349   20.191   9.0084   23.230   9.9304 -3.038961 13.40766 
1 1 1   16   14   11 o   28.531   10.202   15.242   8.6744   40.289   18.207   7.8869   9.8661   36.601   14.404   23.010   9.9451 13.59121 17.50353 
1 1 1   16   14   12 o   18.946   8.8187   0.1504   9.5571   0.0000   0.0000   0.1504   9.5571  ?   ?    18.946   8.8187 0.000000 8.818686 
1 1 1   16   14   13 o   19.580   8.7830   3.2967   8.3927   9.0260   17.161   1.4954   9.6220   23.807   11.306   19.365   8.9565 4.442463 14.42407 
1 1 1   16   14   14 o   41.846   9.3955   30.403   9.0271   40.062   18.406   27.343   10.358   33.768   14.037   36.314   11.096 -2.546333 17.89303 
1 1 1   16   14   15 o   20.214   8.9102   5.3283   8.2612   5.5417   17.269   5.2650   9.4074   22.175   10.739   20.522   9.2442 1.653414 14.16964 
1 1 1   16   14   16 o   26.088   10.016   14.340   8.6348 -23.7083   17.575   26.447   9.9138   17.313   8.7597   35.174   10.873 -17.86130 13.96257 
1 1 1   16   14   17 o   20.544   9.0012   6.7048   8.3177  -1.3784   16.983   9.2557   9.5403   20.048   9.9004   22.043   9.6496 -1.995258 13.82509 
1 1 1   16   14   18 o   36.035   10.033   26.154   8.8228   29.436   18.570   25.198   10.027   26.590   12.349   32.712   11.009 -6.122183 16.54339 
1 1 1   16   14   19 f   19.039   8.3119   5.3985   7.0363  -0.3596   17.961   6.4423   7.6476   19.733   9.8199   19.797   8.6536 -0.6409836E-01 13.08877 
1 1 1   16   14   20 o   38.296   8.4770   26.154   7.4390   34.137   18.465   24.607   8.1277   26.588   12.336   34.933   9.5924 -8.344664 15.62670 
1 1 1   16   14   21 o   24.975   9.3370   13.980   7.3885  -9.6218   18.144   18.673   8.0896   17.843   9.0127   28.401   9.8786 -10.55733 13.37223 
1 1 1   16   14   22 o   23.103   9.1255   12.245   7.3335   22.349   17.544   10.106   8.0725   22.567   10.903   21.117   9.0600 1.450665 14.17639 
1 1 1   16   14   23 o   38.979   8.7937   29.402   7.8758   24.536   18.720   30.448   8.6816   22.056   10.791   37.659   9.7263 -15.60351 14.52769 
1 1 1   16   14   24 o   17.511   8.0199   4.8530   7.4524   9.0408   19.097   4.1008   8.0942   19.056   9.5762   17.278   8.0668 1.778034 12.52101 
1 1 1   16   14   25 o   17.219   7.9882   4.7627   7.7397   26.164   19.145   0.5818   8.4620   20.951   10.376   15.792   7.6155 5.159160 12.87106 
1 1 1   16   15    0 o   16.490   10.717   1.1144   9.9804   1.1144   9.9804   1.1144   9.9804   16.490   10.717   16.490   10.717 0.000000 0.000000 
1 1 1   16   15    1 o   20.769   8.7191   7.5084   7.2044  -7.7304   10.187   22.754   10.190   15.850   7.7966   30.456   11.037 -14.60573 13.51268 
1 1 1   16   15    2 o   13.889   6.7489  -5.7719   6.9749  -1.3930   9.9770  -9.9576   9.7546   17.459   8.3810   15.020   7.4333 2.438931 11.20244 
1 1 1   16   15    3 o   18.385   8.1734   4.0210   7.0977   17.083   10.136  -8.5460   9.9420   26.158   10.593   15.451   7.6199 10.70711 13.04911 
1 1 1   16   15    4 o   24.250   9.6188   12.729   8.1797   24.823   10.080 -10.5847   13.996   32.046   11.034   17.129   8.5471 14.91675 13.95726 
1 1 1   16   15    5 o   24.347   9.5982   12.929   8.0983   21.543   9.6820  -7.1315   14.776   29.713   10.760   17.934   8.9218 11.77916 13.97733 
1 1 1   16   15    6 o   31.817   11.397   26.625   10.828   27.306   15.469   25.971   15.162   26.930   12.013   26.608   11.880 0.3217964 16.89477 
1 1 1   16   15    7 o   33.260   10.107   23.800   8.6120   42.157   15.591   15.741   10.331   33.554   13.289   24.527   10.376 9.026720 16.86030 
1 1 1   16   15    8 o   22.767   9.4248   11.583   8.2474   1.5844   15.227   15.734   9.8113   19.247   9.4799   24.624   10.244 -5.377048 13.95701 
1 1 1   16   15    9 o   16.564   7.8519   0.1677   8.2012  -9.6837   15.150   4.2513   9.7539   17.169   8.6142   18.703   8.7720 -1.534872 12.29440 
1 1 1   16   15   10 o   15.599   7.4399  -1.1576   7.5919  -8.2179   9.3889   12.178   12.904   14.687   7.2726   21.384   10.048 -6.697086 12.40396 
1 1 1   16   15   11 o   27.290   9.2169   16.105   7.0290   13.684   9.5565   18.958   10.375   22.793   9.8196   25.358   10.540 -2.564898 14.40537 
1 1 1   16   15   12 o   14.766   7.1603  -3.2218   7.7422  -4.6613   12.283  -2.2730   9.9726   16.606   8.2396   16.251   7.9353 0.3544140 11.43943 
1 1 1   16   15   13 o   15.734   7.3787   0.9641   6.8997  -0.8572   9.9208   2.6703   9.6022   16.457   8.0091   17.429   8.3276 -0.9715919 11.55396 
1 1 1   16   15   14 o   14.354   6.8998  -1.9389   6.8132  -3.7998   9.9260  -0.2810   9.3687   15.541   7.6545   16.246   7.8779 -0.7054977 10.98418 
1 1 1   16   15   15 o   18.756   8.2296   7.1649   6.9749   0.9597   9.9609   13.134   9.7699   16.616   8.0723   21.182   9.4909 -4.566111 12.45952 
1 1 1   16   15   16 o   12.976   6.3792  -5.3157   6.7860  -1.9903   9.6642  -8.5500   9.5309   15.537   7.6328   14.004   6.9977 1.533078 10.35511 
1 1 1   16   15   17 o   22.622   9.5334   15.618   8.6668   31.329   17.955   10.846   9.8959   21.867   10.671   19.432   9.0214 2.434134 13.97315 
1 1 1   16   15   18 o   17.038   8.0881   5.1384   8.7638  -2.2603   18.375   7.3170   9.9709   16.747   8.5227   17.814   8.5045 -1.066910 12.04008 
1 1 1   16   15   19 o   34.129   10.548   32.788   9.3303   47.473   19.555   28.459   10.617   22.824   11.137   26.970   10.870 -4.146009 15.56258 
1 1 1   16   15   20 o   13.202   6.6035  -6.9757   8.5816  -3.1006   18.078  -8.1029   9.7502   16.036   8.1870   13.557   6.8168 2.479561 10.65342 
1 1 1   16   15   21 o   17.374   8.6118   10.836   13.286  -0.4859   19.006   21.655   18.579   16.009   8.1908   18.172   9.1718 -2.162952 12.29682 
1 1 1   16   16    0 o   34.054   16.171   23.350   14.756   23.350   14.756   23.350   14.756   34.054   16.171   34.054   16.171 0.000000 0.000000 
1 1 1   16   16    1 o   23.298   12.813   11.995   10.155   11.995   10.155   11.995   10.155   23.298   12.813   23.298   12.813 0.000000 0.000000 
1 1 1   16   16    2 o   22.774   12.850   11.464   10.531   11.464   10.531   11.464   10.531   22.774   12.850   22.774   12.850 0.000000 0.000000 
1 1 1   16   16    3 o   33.541   13.799   22.176   10.779   22.176   10.779   22.176   10.779   33.541   13.799   33.541   13.799 0.000000 0.000000 
1 1 1   16   16    4 o   19.830   11.951   7.7337   10.149   7.7337   10.149   7.7337   10.149   19.830   11.951   19.830   11.951 0.000000 0.000000 
1 1 1   16   16    5 o   13.117   9.1391  -6.3053   10.155  -6.3053   10.155  -6.3053   10.155   13.117   9.1391   13.117   9.1391 0.000000 0.000000 
1 1 1   16   16    6 o   17.845   11.279   4.7928   10.131   4.7928   10.131   4.7928   10.131   17.845   11.279   17.845   11.279 0.000000 0.000000 
1 1 1   16   16    7 o   16.983   10.959   3.3004   10.186   3.3004   10.186   3.3004   10.186   16.983   10.959   16.983   10.959 0.000000 0.000000 
1 1 1   16   16    8 o   15.434   10.278   0.3400   10.084   0.3400   10.084   0.3400   10.084   15.434   10.278   15.434   10.278 0.000000 0.000000 
1 1 1   16   16    9 o   22.443   12.649   11.603   10.189   11.603   10.189   11.603   10.189   22.443   12.649   22.443   12.649 0.000000 0.000000 
1 1 1   16   16   10 o   13.015   9.3993 -19.7598   14.822 -19.7598   14.822 -19.7598   14.822   13.015   9.3993   13.015   9.3993 0.000000 0.000000 
1 1 1   16   16   11 o   25.876   15.235   18.759   15.786   18.759   15.786   18.759   15.786   25.876   15.235   25.876   15.235 0.000000 0.000000 
1 1 1   16   16   13 o   28.395   16.179   24.649   16.911   24.649   16.911   24.649   16.911   28.395   16.179   28.395   16.179 0.000000 0.000000 
1 1 1   16   16   14 o   16.840   10.926   4.1773   10.313   4.1773   10.313   4.1773   10.313   16.840   10.926   16.840   10.926 0.000000 0.000000 
1 1 1   16   16   15 o   26.023   13.447   17.082   10.588   17.082   10.588   17.082   10.588   26.023   13.447   26.023   13.447 0.000000 0.000000 
1 1 1   16   16   16 o   10.479   7.5905 -15.0287   10.035 -15.0287   10.035 -15.0287   10.035   10.479   7.5905   10.479   7.5905 0.000000 0.000000 
1 1 1   17    0    1 o   16.435   11.066  -5.2993   12.280  -5.2993   12.280  -5.2993   12.280   16.435   11.066   16.435   11.066 0.000000 0.000000 
1 1 1   17    0    2 o   58.301   10.639   43.981   13.161   43.981   13.161   43.981   13.161   58.301   10.639   58.301   10.639 0.000000 0.000000 
1 1 1   17    0    3 o   48.156   13.414   33.116   13.153   33.116   13.153   33.116   13.153   48.156   13.414   48.156   13.414 0.000000 0.000000 
1 1 1   17    0    4 o   96.378   6.5312  111.070   14.659  111.070   14.659  111.070   14.659   96.378   6.5312   96.378   6.5312 0.000000 0.000000 
1 1 1   17    0    5 o   85.118   10.071   89.246   19.434   89.246   19.434   89.246   19.434   85.118   10.071   85.118   10.071 0.000000 0.000000 
1 1 1   17    0    6 o   61.518   10.562   48.531   13.940   48.531   13.940   48.531   13.940   61.518   10.562   61.518   10.562 0.000000 0.000000 
1 1 1   17    0    7 o  218.202   4.7842  561.891   24.544  561.891   24.544  561.891   24.544  218.202   4.7842  218.202   4.7842 0.000000 0.000000 
1 1 1   17    0    8 o   28.059   14.969   13.490   13.449   13.490   13.449   13.490   13.449   28.059   14.969   28.059   14.969 0.000000 0.000000 
1 1 1   17    0    9 o   55.633   11.921   41.306   13.707   41.306   13.707   41.306   13.707   55.633   11.921   55.633   11.921 0.000000 0.000000 
1 1 1   17    0   10 o   20.144   12.646   2.5483   12.495   2.5483   12.495   2.5483   12.495   20.144   12.646   20.144   12.646 0.000000 0.000000 
1 1 1   17    0   11 o   26.023   14.435   11.098   13.012   11.098   13.012   11.098   13.012   26.023   14.435   26.023   14.435 0.000000 0.000000 
1 1 1   17    0   12 o   26.958   14.456   12.404   12.605   12.404   12.605   12.404   12.605   26.958   14.456   26.958   14.456 0.000000 0.000000 
1 1 1   17    0   13 o   71.831   8.1330   63.284   13.296   63.284   13.296   63.284   13.296   71.831   8.1330   71.831   8.1330 0.000000 0.000000 
1 1 1   17    0   14 o  174.393   4.7433  359.281   19.437  359.281   19.437  359.281   19.437  174.393   4.7433  174.393   4.7433 0.000000 0.000000 
1 1 1   17    0   15 o   30.881   17.412   15.375   19.315   15.375   19.315   15.375   19.315   30.881   17.412   30.881   17.412 0.000000 0.000000 
1 1 1   17    0   16 o   41.830   18.570   30.264   19.318   30.264   19.318   30.264   19.318   41.830   18.570   41.830   18.570 0.000000 0.000000 
1 1 1   17    0   17 o   72.288   7.4715   63.691   12.401   63.691   12.401   63.691   12.401   72.288   7.4715   72.288   7.4715 0.000000 0.000000 
1 1 1   17    0   18 f  107.141   5.5963  136.518   14.024  136.518   14.024  136.518   14.024  107.141   5.5963  107.141   5.5963 0.000000 0.000000 
1 1 1   17    0   19 o   23.135   13.265   8.1712   11.466   8.1712   11.466   8.1712   11.466   23.135   13.265   23.135   13.265 0.000000 0.000000 
1 1 1   17    0   20 o  193.268   4.5941  441.118   20.871  441.118   20.871  441.118   20.871  193.268   4.5941  193.268   4.5941 0.000000 0.000000 
1 1 1   17    0   21 o   86.570   6.4010   89.962   12.879   89.962   12.879   89.962   12.879   86.570   6.4010   86.570   6.4010 0.000000 0.000000 
1 1 1   17    0   22 o   50.812   10.921   34.554   11.464   34.554   11.464   34.554   11.464   50.812   10.921   50.812   10.921 0.000000 0.000000 
1 1 1   17    0   23 o  109.495   9.5330  145.683   24.140  145.683   24.140  145.683   24.140  109.495   9.5330  109.495   9.5330 0.000000 0.000000 
1 1 1   17    0   24 o   13.879   9.5373  -7.0063   10.141  -7.0063   10.141  -7.0063   10.141   13.879   9.5373   13.879   9.5373 0.000000 0.000000 
1 1 1   17    0   25 o   62.516   9.8638   49.883   13.433   49.883   13.433   49.883   13.433   62.516   9.8638   62.516   9.8638 0.000000 0.000000 
1 1 1   17    0   26 o   17.772   11.508  -0.1092   11.368  -0.1092   11.368  -0.1092   11.368   17.772   11.508   17.772   11.508 0.000000 0.000000 
1 1 1   17    0   27 o   19.210   11.586   4.5767   9.5535   4.5767   9.5535   4.5767   9.5535   19.210   11.586   19.210   11.586 0.000000 0.000000 
1 1 1   17    0   28 o   69.555   6.3985   58.945   10.271   58.945   10.271   58.945   10.271   69.555   6.3985   69.555   6.3985 0.000000 0.000000 
1 1 1   17    0   29 o   10.580   7.5293 -11.1192   8.1458 -11.1192   8.1458 -11.1192   8.1458   10.580   7.5293   10.580   7.5293 0.000000 0.000000 
1 1 1   17    0   30 o   12.414   8.5154  -5.0157   8.0017  -5.0157   8.0017  -5.0157   8.0017   12.414   8.5154   12.414   8.5154 0.000000 0.000000 
1 1 1   17    0   31 o   14.486   9.3547   0.3349   7.4410   0.3349   7.4410   0.3349   7.4410   14.486   9.3547   14.486   9.3547 0.000000 0.000000 
1 1 1   17    0   32 o   53.534   6.8126   36.153   8.2047   36.153   8.2047   36.153   8.2047   53.534   6.8126   53.534   6.8126 0.000000 0.000000 
1 1 1   17    0   33 o   20.274   13.881  -7.3377   21.039  -7.3377   21.039  -7.3377   21.039   20.274   13.881   20.274   13.881 0.000000 0.000000 
1 1 1   17    0   34 o   9.5009   6.6279  -4.7123   5.3876  -4.7123   5.3876  -4.7123   5.3876   9.5009   6.6279   9.5009   6.6279 0.000000 0.000000 
1 1 1   17    0   35 o   21.087   10.276   8.4849   6.0035   8.4849   6.0035   8.4849   6.0035   21.087   10.276   21.087   10.276 0.000000 0.000000 
1 1 1   17    0   36 o   7.7910   5.5684  -6.5950   4.6422  -6.5950   4.6422  -6.5950   4.6422   7.7910   5.5684   7.7910   5.5684 0.000000 0.000000 
1 1 1   17    0   37 o   16.405   11.828 -26.0351   23.011 -26.0351   23.011 -26.0351   23.011   16.405   11.828   16.405   11.828 0.000000 0.000000 
1 1 1   17    0   38 o   29.513   18.110   29.035   24.224   29.035   24.224   29.035   24.224   29.513   18.110   29.513   18.110 0.000000 0.000000 
1 1 1   17    0   39 o   15.982   11.568 -23.5055   23.068 -23.5055   23.068 -23.5055   23.068   15.982   11.568   15.982   11.568 0.000000 0.000000 
1 1 1   17    0   40 o   18.630   13.180  -2.6106   23.699  -2.6106   23.699  -2.6106   23.699   18.630   13.180   18.630   13.180 0.000000 0.000000 
1 1 1   17    1    0 o   19.053   12.262   0.1912   12.637   0.1912   12.637   0.1912   12.637   19.053   12.262   19.053   12.262 0.000000 0.000000 
1 1 1   17    1    1 o   25.003   10.005   3.8522   8.9253   6.9631   12.551   0.6701   12.694   30.486   11.971   26.939   11.454 3.546701 16.56834 
1 1 1   17    1    2 o   76.733   5.5293   70.138   9.9192   77.177   14.111   63.262   13.946   80.106   7.5740   72.277   8.3518 7.828575 11.27472 
1 1 1   17    1    3 o   44.684   9.0805   24.779   9.2245   32.925   13.086   16.734   13.005   51.212   11.171   37.795   12.534 13.41708 16.78986 
1 1 1   17    1    4 o  120.560   5.5031  172.270   15.615  161.497   21.023  185.530   23.323  116.081   7.7390  124.376   8.0096 -8.294586 11.13758 
1 1 1   17    1    5 o   99.550   5.9830  118.033   13.954  117.192   18.516  119.137   21.228   98.723   8.0384   99.224   9.1939 -0.5012589 12.21249 
1 1 1   17    1    6 o  142.224   3.6906  238.826   12.354  251.516   17.608  226.522   17.338  145.731   5.1335  138.268   5.3276 7.463638 7.398354 
1 1 1   17    1    7 o   69.740   5.9707   58.145   9.7061   46.736   13.319   71.064   14.174   61.683   9.4775   76.726   7.9646 -15.04341 12.37975 
1 1 1   17    1    8 o  153.960   3.6027  279.842   13.055  265.217   17.982  296.142   18.984  149.643   5.1055  158.128   5.1009 -8.484726 7.217008 
1 1 1   17    1    9 o   84.356   5.1760   84.610   10.227   81.864   14.000   87.752   14.976   82.555   7.2795   85.436   7.5241 -2.881096 10.46917 
1 1 1   17    1   10 o   18.674   8.5851  -6.2486   8.6511  -3.8581   11.946  -8.8847   12.545   23.880   10.611   22.455   10.329 1.424078 14.80772 
1 1 1   17    1   11 o  110.193   4.7853  143.725   12.411  150.961   15.321  129.913   21.168  112.636   5.7987  103.720   8.7527 8.915466 10.49926 
1 1 1   17    1   12 o   55.250   7.2060   36.985   9.1476   21.533   12.654   53.899   13.239   41.564   12.162   66.519   8.6615 -24.95461 14.93063 
1 1 1   17    1   13 o   84.641   4.9469   85.120   9.8121   76.787   13.552   94.301   14.225   79.919   7.2846   88.727   6.8651 -8.807701 10.00972 
1 1 1   17    1   14 o  125.188   3.7280  185.090   10.985  178.279   15.275  192.385   15.808  122.644   5.2915  127.407   5.2716 -4.762878 7.469286 
1 1 1   17    1   15 f   89.886   7.0210   96.834   14.736   65.071   22.048  122.474   19.810   71.664   13.568  100.777   8.4292 -29.11306 15.97355 
1 1 1   17    1   16 o  102.959   6.4618  126.541   15.580  138.760   23.393  116.801   20.886  107.024   9.3812   98.199   9.1415 8.824814 13.09858 
1 1 1   17    1   17 o   42.268   8.6897   22.173   8.3561   15.505   11.420   29.857   12.259   36.138   11.734   48.728   10.955 -12.59004 16.05327 
1 1 1   17    1   18 o   58.671   6.4393   41.405   8.7460   57.090   12.167   24.633   12.581   68.744   7.6494   44.213   11.849 24.53071 14.10381 
1 1 1   17    1   19 o   22.345   9.2787   1.6104   8.0294  -8.8766   11.003   13.559   11.744   20.632   9.5550   34.665   11.911 -14.03253 15.27026 
1 1 1   17    1   20 o   26.828   9.7841   7.1659   8.0267   14.985   10.964  -1.8643   11.783   35.493   11.495   24.640   10.757 10.85295 15.74331 
1 1 1   17    1   21 o   43.739   8.1167   23.615   8.0482   40.936   10.910   2.9346   11.921   57.900   8.2379   27.364   11.330 30.53627 14.00793 
1 1 1   17    1   22 o   64.803   5.5280   50.209   8.3511   55.590   11.283   43.689   12.419   67.866   7.1721   59.576   9.1493 8.290455 11.62536 
1 1 1   17    1   23 o   62.581   10.667   48.908   15.148   50.769   22.699   47.413   20.341   62.216   15.545   60.401   14.493 1.814819 21.25333 
1 1 1   17    1   24 f   53.678   6.1685   34.785   7.6517   31.131   10.249   39.387   11.501   50.024   9.0378   56.441   8.9563 -6.416840 12.72392 
1 1 1   17    1   25 o   81.821   5.1955   79.918   9.9536   73.171   12.920   89.770   15.612   77.781   7.1372   86.005   7.7970 -8.223877 10.57032 
1 1 1   17    1   26 o   19.707   8.5617  -0.8342   7.3883 -10.2571   9.8313   11.393   11.199   18.475   8.7090   32.249   11.586 -13.77374 14.49422 
1 1 1   17    1   27 o   56.532   5.6609   38.575   7.4310   40.510   9.8268   35.990   11.356   57.442   7.4434   53.455   9.3677 3.987480 11.96482 
1 1 1   17    1   28 o   78.303   4.1978   73.094   7.7084   77.506   10.392   67.696   11.494   80.266   5.5346   74.638   6.6110 5.628563 8.621919 
1 1 1   17    1   29 o   18.877   7.9628   0.8100   6.0558  -0.3368   7.8232   2.5244   9.5654   20.416   8.8399   24.208   10.096 -3.792225 13.41923 
1 1 1   17    1   30 o   51.973   5.2059   32.759   6.2826   32.337   8.2313   33.347   9.7238   51.024   7.0417   51.312   8.3376 -0.2886505 10.91338 
1 1 1   17    1   31 o   18.277   7.5077   1.6992   5.1801   10.896   6.5396 -13.7893   8.4867   29.170   8.7950   15.252   7.4190 13.91823 11.50619 
1 1 1   17    1   32 o   74.769   3.7217   66.752   6.5495   58.660   8.6035   77.905   10.100   69.391   5.3080   79.976   5.3972 -10.58510 7.570021 
1 1 1   17    1   33 o   22.050   10.451 -12.3384   14.516   5.6149   22.525 -25.0904   18.983   33.170   14.662   22.704   11.056 10.46631 18.36340 
1 1 1   17    1   34 o   29.326   9.3868   11.460   7.3273   25.696   22.955   9.8455   7.7318   40.602   16.111   27.761   9.6576 12.84135 18.78379 
1 1 1   17    1   35 o   25.634   9.0853   8.2425   6.8642   5.3701   24.186   8.4942   7.1586   32.406   14.689   26.006   9.2716 6.399450 17.37027 
1 1 1   17    1   36 o   18.848   7.9251   1.7679   5.9671 -28.4047   24.907   3.6052   6.1461   24.924   12.247   20.573   8.2778 4.351444 14.78170 
1 1 1   17    1   37 o   11.717   5.6987  -7.8801   5.0018  -8.8041   25.521  -7.8432   5.1007   28.271   13.527   11.900   5.7801 16.37097 14.70994 
1 1 1   17    1   38 o   33.152   6.7880   14.612   5.1183   20.630   26.232   14.374   5.2186   35.141   15.662   32.773   6.9794 2.368679 17.14683 
1 1 1   17    1   39 o   25.680   10.589   7.5223   10.355   29.376   26.131   3.4512   11.278   36.960   16.079   23.886   10.473 13.07434 19.18953 
1 1 1   17    1   40 o   21.215   9.5511   0.3248   10.025   54.656   25.017 -10.0695   10.942   46.777   17.241   18.124   8.7199 28.65265 19.32035 
1 1 1   17    2    0 o   83.540   9.5081   85.673   18.070   85.673   18.070   85.673   18.070   83.540   9.5081   83.540   9.5081 0.000000 0.000000 
1 1 1   17    2    1 o   72.204   7.5306   62.839   12.610   39.744   17.770   86.261   17.896   55.806   13.643   84.295   9.1676 -28.48993 16.43731 
1 1 1   17    2    2 o   33.412   11.887   11.920   11.761   3.0806   16.672   20.677   16.593   31.720   13.287   41.988   14.161 -10.26788 19.41898 
1 1 1   17    2    3 o   50.662   10.651   32.135   12.298   11.267   16.890   55.685   17.942   36.192   13.977   66.753   11.854 -30.56118 18.32717 
1 1 1   17    2    4 o   30.539   12.955   1.4905   16.173   1.4905   16.173   0.0000   0.0000   30.539   12.955  ?   ?  0.000000 12.95476 
1 1 1   17    2    5 o   79.186   10.064   76.750   18.333   76.750   18.333   0.0000   0.0000   79.186   10.064  ?   ?  0.000000 10.06377 
1 1 1   17    2    6 o  117.408   5.3602  163.387   14.812  168.952   20.521  157.334   21.402  118.795   7.3758  114.450   7.9953 4.344994 10.87782 
1 1 1   17    2    7 o  126.504   5.1260  189.579   15.263  179.081   20.698  202.092   22.596  122.352   7.2193  129.943   7.4188 -7.590683 10.35166 
1 1 1   17    2    8 o   26.011   10.978   1.2212   11.522 -12.4124   15.384   18.639   17.388   24.275   11.262   40.903   14.464 -16.62830 18.33149 
1 1 1   17    2    9 o   43.195   11.560   23.496   11.985   28.269   16.047   17.477   18.022   47.297   13.654   40.454   14.675 6.842960 20.04464 
1 1 1   17    2   10 o  117.345   5.1368  163.153   14.188  150.057   18.893  180.086   21.484  111.948   7.2087  122.602   7.4808 -10.65368 10.38889 
1 1 1   17    2   11 o   36.022   13.318   13.024   14.949   13.024   14.949   0.0000   0.0000   36.022   13.318  ?   ?  0.000000 13.31751 
1 1 1   17    2   12 o   57.408   9.0880   40.522   11.871   54.237   15.649   21.932   18.219   66.238   10.378   43.313   14.838 22.92491 18.10725 
1 1 1   17    2   13 o   86.123   6.3710   88.680   12.823   96.156   17.021   78.869   19.498   89.257   8.1937   80.062   10.608 9.194878 13.40431 
1 1 1   17    2   14 o   28.841   11.260   6.4600   11.053   4.9367   14.416   8.6330   17.218   30.760   12.567   34.894   13.919 -4.134733 18.75280 
1 1 1   17    2   15 o   83.584   6.2796   83.508   12.263  109.187   16.400   50.936   18.470   95.385   7.3619   63.429   12.813 31.95623 14.77750 
1 1 1   17    2   16 o   30.355   13.160  -1.2199   17.384   0.0000   0.0000  -1.2199   17.384  ?   ?    30.355   13.160 0.000000 13.16015 
1 1 1   17    2   17 o   51.987   13.805   34.528   17.176   0.0000   0.0000   34.528   17.176  ?   ?    51.987   13.805 0.000000 13.80502 
1 1 1   17    2   18 o  102.166   4.5372  123.490   10.911  135.115   16.078  113.567   14.854  106.392   6.4511   97.494   6.5107 8.898384 9.165480 
1 1 1   17    2   19 o   54.974   7.2998   36.667   9.2117   38.706   13.055   34.646   13.000   55.750   10.330   52.545   10.870 3.205368 14.99528 
1 1 1   17    2   20 o   54.204   7.1749   35.643   8.9287   33.048   12.569   38.287   12.686   51.294   10.755   55.480   10.086 -4.185795 14.74438 
1 1 1   17    2   21 o   66.529   6.0383   53.048   9.3523   46.595   13.203   59.547   13.250   61.496   9.4216   70.016   8.1952 -8.520134 12.48710 
1 1 1   17    2   22 o   64.844   5.9710   50.429   9.0107   49.046   12.309   52.027   13.226   63.346   8.4679   65.164   8.8525 -1.818672 12.25041 
1 1 1   17    2   23 o   38.127   14.763   13.198   18.879   0.0000   0.0000   13.198   18.879  ?   ?    38.127   14.763 0.000000 14.76289 
1 1 1   17    2   24 o   29.240   10.257   9.4190   8.7292   15.781   10.424  -5.5143   15.971   35.795   11.163   27.090   12.136 8.705851 16.48959 
1 1 1   17    2   25 o   16.000   7.6037  -9.4006   7.7849 -10.5427   9.1957  -6.5115   14.626   17.551   8.3184   25.327   11.457 -7.775291 14.15800 
1 1 1   17    2   26 o   19.488   8.4083  -0.3833   7.0278  -3.2190   8.8804   4.3689   11.496   20.288   9.0723   27.488   11.225 -7.200256 14.43321 
1 1 1   17    2   27 o   55.116   5.7636   36.763   7.3663   31.244   9.3782   45.653   11.902   50.028   8.2522   60.564   8.5906 -10.53534 11.91205 
1 1 1   17    2   28 o   23.473   8.6797   5.5338   6.3504   8.1021   7.8133   0.5353   10.900   27.094   9.6835   24.449   10.510 2.645624 14.29069 
1 1 1   17    2   29 o   68.718   4.6895   56.696   7.5396   58.897   9.9462   53.723   11.560   69.564   6.1377   65.837   7.5996 3.726807 9.768559 
1 1 1   17    2   30 o   27.270   8.3847   9.3436   5.9044   15.785   7.2150  -3.7162   10.274   34.869   8.7929   21.376   9.6417 13.49368 13.04907 
1 1 1   17    2   31 o   96.956   3.6091  112.029   8.2360  117.011   11.156  106.061   12.210   98.613   4.8066   93.378   5.5810 5.234299 7.365525 
1 1 1   17    2   32 o   28.638   10.730   9.3919   9.7678   0.0000   0.0000   9.3919   9.7678  ?   ?    28.638   10.730 0.000000 10.72986 
1 1 1   17    2   33 o   60.297   7.3449   46.311   10.208   0.0000   0.0000   46.311   10.208  ?   ?    60.297   7.3449 0.000000 7.344870 
1 1 1   17    2   34 o   28.838   12.269   6.5132   14.581   13.681   23.375   1.9479   18.656   35.290   15.280   29.174   13.090 6.115957 20.12043 
1 1 1   17    2   35 f   44.861   6.7273   25.905   6.8842   36.219   24.687   25.035   7.1686   43.821   16.906   43.825   7.1997 -0.4184723E-02 18.37501 
1 1 1   17    2   36 o   27.100   8.8148   9.9592   6.4434 -21.5020   25.400   12.123   6.6613   26.111   12.731   29.563   8.8681 -3.451645 15.51509 
1 1 1   17    2   37 o   72.140   4.4079   63.894   7.4484  102.837   28.223   60.978   7.7222   74.601   16.510   70.274   4.6958 4.327911 17.16489 
1 1 1   17    2   38 o   39.809   6.9798   21.107   6.3014  -7.5906   25.472   22.978   6.5036   27.670   13.311   41.639   6.8760 -13.96912 14.98172 
1 1 1   17    2   39 o   15.596   6.8257   0.0245   4.7713  -0.8185   25.569   0.0550   4.8566   28.441   13.589   15.741   6.8879 12.70053 15.23525 
1 1 1   17    2   40 o   16.459   6.8670   1.6866   4.4277   17.435   25.049   1.1786   4.4985   31.906   14.646   16.085   6.8282 15.82145 16.15943 
1 1 1   17    3    0 o   15.005   10.675 -22.6821   16.327 -22.6821   16.327 -22.6821   16.327   15.005   10.675   15.005   10.675 0.000000 0.000000 
1 1 1   17    3    1 o   91.843   6.4606  100.816   13.877   93.303   19.786  108.090   19.467   87.464   9.7785   94.495   8.8562 -7.030807 13.19288 
1 1 1   17    3    2 o   85.489   6.8975   87.611   13.761   76.452   19.423   98.857   19.498   78.768   10.758   90.196   9.3189 -11.42800 14.23290 
1 1 1   17    3    3 o   87.045   9.6387   92.345   19.416   92.345   19.416   0.0000   0.0000   87.045   9.6387  ?   ?  0.000000 9.638694 
1 1 1   17    3    4 f   72.350   11.339   65.028   18.674   65.028   18.674   0.0000   0.0000   72.350   11.339  ?   ?  0.000000 11.33865 
1 1 1   17    3    5 o   68.044   8.2659   56.231   12.966   51.813   17.638   61.426   19.126   64.176   12.122   70.046   12.034 -5.869804 17.08092 
1 1 1   17    3    6 o   50.135   10.908   31.616   12.506   33.359   17.167   29.646   18.255   51.086   13.905   48.492   14.711 2.594757 20.24227 
1 1 1   17    3    7 o  114.419   5.4513  155.288   14.681  155.237   19.770  155.351   21.919  113.789   7.4223  113.584   8.2555 0.2042847 11.10156 
1 1 1   17    3    8 o   56.209   9.5856   39.078   12.227   53.137   16.551   22.189   18.140   65.286   11.173   43.421   14.806 21.86466 18.54862 
1 1 1   17    3    9 o   52.877   10.083   34.847   12.091   35.474   15.438   33.852   19.447   52.779   12.601   51.471   15.081 1.307861 19.65290 
1 1 1   17    3   10 o   70.998   7.4232   60.829   12.221   55.344   16.029   68.445   18.888   66.843   10.538   74.288   11.146 -7.445885 15.33874 
1 1 1   17    3   11 o   85.774   8.0787   88.850   16.117   88.850   16.117   0.0000   0.0000   85.774   8.0787  ?   ?  0.000000 8.078684 
1 1 1   17    3   12 o   85.771   6.1524   87.901   12.338   90.534   16.229   84.293   18.992   86.597   8.0546   82.991   9.9192 3.606361 12.77761 
1 1 1   17    3   13 o   99.866   5.5849  118.719   13.075  101.437   16.878  144.653   20.676   91.750   7.8926  109.625   8.0701 -17.87578 11.28801 
1 1 1   17    3   14 o  100.401   5.4804  119.933   12.902  116.794   16.748  124.516   20.234   98.670   7.2628  101.534   8.5466 -2.863998 11.21572 
1 1 1   17    3   15 o   61.923   7.7264   46.514   11.016   40.393   14.162   55.890   17.528   56.792   10.992   66.881   11.553 -10.08902 15.94656 
1 1 1   17    3   16 o   92.753   5.6940  102.488   12.370  116.641   16.127   82.258   19.281   98.681   6.9886   81.897   10.226 16.78423 12.38557 
1 1 1   17    3   17 o   76.172   11.020   71.790   19.182   0.0000   0.0000   71.790   19.182  ?   ?    76.172   11.020 0.000000 11.01955 
1 1 1   17    3   18 o  143.281   7.2314  245.632   24.308   0.0000   0.0000  245.632   24.308  ?   ?   143.281   7.2314 0.000000 7.231405 
1 1 1   17    3   19 o   32.905   11.031   12.515   10.067   14.229   12.252   8.9542   17.662   35.379   12.166   35.302   14.093 0.7665634E-01 18.61745 
1 1 1   17    3   20 o  123.715   4.6675  181.266   13.591  165.793   16.890  209.688   22.891  117.898   6.1076  132.237   7.3843 -14.33833 9.582824 
1 1 1   17    3   21 o   27.400   10.542   6.3486   9.5776   4.1857   11.378   11.607   17.741   27.541   11.198   36.680   14.281 -9.138952 18.14779 
1 1 1   17    3   22 o   69.887   6.4562   58.752   10.500   66.849   12.617   40.519   18.935   74.371   7.3023   55.757   14.345 18.61350 16.09700 
1 1 1   17    3   23 o   48.209   14.669   29.990   18.131   0.0000   0.0000   29.990   18.131  ?   ?    48.209   14.669 0.000000 14.66896 
1 1 1   17    3   24 o   73.533   6.7251   65.324   11.510   65.324   11.510   0.0000   0.0000   73.533   6.7251  ?   ?  0.000000 6.725127 
1 1 1   17    3   25 o   54.193   8.0933   36.315   10.007   36.315   10.007   0.0000   0.0000   54.193   8.0933  ?   ?  0.000000 8.093253 
1 1 1   17    3   26 o   27.461   9.6606   8.4170   7.7471   10.478   8.6282  -0.1576   17.597   29.927   10.211   30.235   13.174 -0.3079567 16.66799 
1 1 1   17    3   27 o   47.536   7.2144   27.983   7.8183   27.641   8.6641   29.480   18.143   46.939   8.1372   46.722   14.751 0.2167778 16.84658 
1 1 1   17    3   28 o   74.965   5.0863   67.612   8.9213   68.603   10.148   64.243   18.717   75.281   5.7713   69.898   11.797 5.383446 13.13310 
1 1 1   17    3   29 o   24.039   10.575  -1.0794   11.580   0.0000   0.0000  -1.0794   11.580  ?   ?    24.039   10.575 0.000000 10.57451 
1 1 1   17    3   30 o   48.820   10.495   31.851   11.701   0.0000   0.0000   31.851   11.701  ?   ?    48.820   10.495 0.000000 10.49519 
1 1 1   17    3   31 o   24.633   10.623   1.5501   11.205   0.0000   0.0000   1.5501   11.205  ?   ?    24.633   10.623 0.000000 10.62250 
1 1 1   17    3   32 o   26.862   9.6899   8.6688   7.8417   0.0000   0.0000   8.6688   7.8417  ?   ?    26.862   9.6899 0.000000 9.689851 
1 1 1   17    3   33 o   16.993   7.8715  -4.7835   7.4740   0.0000   0.0000  -4.7835   7.4740  ?   ?    16.993   7.8715 0.000000 7.871531 
1 1 1   17    3   34 o   22.785   9.2377   4.4656   7.7172   0.0000   0.0000   4.4656   7.7172  ?   ?    22.785   9.2377 0.000000 9.237660 
1 1 1   17    3   35 o   23.849   10.180   3.5608   10.098   0.0000   0.0000   3.5608   10.098  ?   ?    23.849   10.180 0.000000 10.18003 
1 1 1   17    3   36 o   35.361   11.725   19.467   11.380   0.0000   0.0000   19.467   11.380  ?   ?    35.361   11.725 0.000000 11.72467 
1 1 1   17    3   37 o   28.187   9.8548   11.304   8.0556   0.0000   0.0000   11.304   8.0556  ?   ?    28.187   9.8548 0.000000 9.854797 
1 1 1   17    3   38 o   35.986   9.2657   19.046   7.8950   0.0000   0.0000   19.046   7.8950  ?   ?    35.986   9.2657 0.000000 9.265656 
1 1 1   17    3   39 o   16.691   7.6297  -2.1160   6.7015   0.0000   0.0000  -2.1160   6.7015  ?   ?    16.691   7.6297 0.000000 7.629739 
1 1 1   17    4    0 o   69.520   13.584   63.513   19.799   63.513   19.799   63.513   19.799   69.520   13.584   69.520   13.584 0.000000 0.000000 
1 1 1   17    4    1 o   71.751   6.8936   61.934   11.499   58.968   18.987   63.651   14.450   68.453   12.234   72.304   8.6633 -3.851166 14.99054 
1 1 1   17    4    2 o   71.833   7.1108   62.161   11.864   68.716   14.181   46.870   21.659   75.305   8.1300   60.049   15.285 15.25664 17.31293 
1 1 1   17    4    3 o   38.837   11.496   18.738   11.249   18.772   13.339   18.654   20.933   39.378   12.672   42.369   15.740 -2.990902 20.20706 
1 1 1   17    4    4 o   97.020   4.7336  111.473   10.809  109.922   14.921  113.187   15.681   95.828   6.6567   97.187   6.9000 -1.359169 9.587584 
1 1 1   17    4    5 o   77.785   5.6012   72.198   10.186   87.296   14.132   55.872   14.695   85.237   7.1090   67.432   9.5242 17.80482 11.88482 
1 1 1   17    4    6 o   26.002   10.290   4.7292   9.3398   11.444   12.640  -3.3447   13.861   33.490   12.268   26.094   11.520 7.396769 16.82893 
1 1 1   17    4    7 o   77.052   5.7089   70.892   10.280   62.924   14.114   79.894   15.002   71.917   8.5029   81.302   7.9409 -9.384750 11.63430 
1 1 1   17    4    8 o   82.464   5.2361   80.971   10.110   78.331   13.882   83.954   14.754   80.634   7.3970   83.451   7.5945 -2.816208 10.60151 
1 1 1   17    4    9 o  161.939   3.5295  309.718   13.453  310.887   18.874  308.511   19.180  161.967   4.9510  161.324   5.0512 0.6429443 7.073038 
1 1 1   17    4   10 o  180.671   3.4442  385.450   14.646  385.745   20.576  385.148   20.852  180.442   4.8449  180.285   4.9142 0.1570282 6.900860 
1 1 1   17    4   11 o   90.896   5.5613   98.448   11.841   96.062   13.830  104.999   22.915   89.555   6.6078   92.388   10.739 -2.832237 12.60873 
1 1 1   17    4   12 o  144.761   3.6149  247.530   12.317  256.336   16.979  237.750   17.893  147.086   4.9045  141.558   5.3705 5.528137 7.273014 
1 1 1   17    4   13 o   44.210   8.9030   24.312   8.9436   18.777   11.830   31.695   13.663   38.984   11.846   49.970   11.805 -10.98546 16.72372 
1 1 1   17    4   14 o  112.777   4.0488  150.364   10.747  135.875   14.507  167.987   15.999  106.798   5.7931  118.933   5.7155 -12.13522 8.137978 
1 1 1   17    4   15 o   25.846   10.132   4.9864   8.9784   0.0791   12.618   10.019   12.778   26.472   11.341   32.587   12.260 -6.114794 16.70149 
1 1 1   17    4   16 o   76.193   5.5938   69.285   9.9615   64.121   14.168   74.333   14.008   72.626   8.4464   78.467   7.6836 -5.840439 11.41835 
1 1 1   17    4   17 o   72.695   5.8952   63.213   9.9997   69.625   14.365   57.185   13.928   75.774   8.1847   68.409   8.8586 7.365417 12.06083 
1 1 1   17    4   18 o   29.595   10.327   9.6129   8.8436   11.050   11.986   7.8952   13.102   32.765   11.955   31.372   12.256 1.393280 17.12132 
1 1 1   17    4   19 o   96.873   6.6055  112.429   14.971   0.0000   0.0000  112.429   14.971  ?   ?    96.873   6.6055 0.000000 6.605536 
1 1 1   17    4   20 o  133.052   7.4972  212.807   23.383   0.0000   0.0000  212.807   23.383  ?   ?   133.052   7.4972 0.000000 7.497195 
1 1 1   17    4   21 o   84.225   5.5724   84.752   10.984   96.669   13.588   62.282   18.659   89.749   6.4761   70.270   11.692 19.47870 13.36611 
1 1 1   17    4   22 o   29.483   9.9831   10.008   8.2462   20.015   10.518  -5.9533   13.284   39.688   10.918   24.227   10.942 15.46130 15.45760 
1 1 1   17    4   23 o   47.278   16.007   28.415   21.199   0.0000   0.0000   28.415   21.199  ?   ?    47.278   16.007 0.000000 16.00661 
1 1 1   17    4   24 o   46.943   8.1646   27.461   8.6933   25.227   9.5472   38.300   21.030   44.596   9.3923   53.203   15.710 -8.606762 18.30346 
1 1 1   17    4   25 o   36.850   8.7070   17.268   7.4320   15.757   8.8835   20.792   13.567   35.160   10.162   40.222   12.762 -5.061928 16.31356 
1 1 1   17    4   26 o   76.292   8.2749   72.121   14.621   0.0000   0.0000   72.121   14.621  ?   ?    76.292   8.2749 0.000000 8.274939 
1 1 1   17    4   27 o   68.382   8.9731   58.962   14.093   0.0000   0.0000   58.962   14.093  ?   ?    68.382   8.9731 0.000000 8.973075 
1 1 1   17    4   28 o   23.058   10.561  -6.4119   12.927   0.0000   0.0000  -6.4119   12.927  ?   ?    23.058   10.561 0.000000 10.56127 
1 1 1   17    4   29 o   66.911   6.5023   55.233   10.111   0.0000   0.0000   55.233   10.111  ?   ?    66.911   6.5023 0.000000 6.502330 
1 1 1   17    4   30 o   49.459   8.4367   31.684   9.4688   0.0000   0.0000   31.684   9.4688  ?   ?    49.459   8.4367 0.000000 8.436704 
1 1 1   17    4   31 o   15.982   7.7017 -11.4436   8.6169   0.0000   0.0000 -11.4436   8.6169  ?   ?    15.982   7.7017 0.000000 7.701713 
1 1 1   17    4   32 o   70.522   6.4746   62.514   10.627   0.0000   0.0000   62.514   10.627  ?   ?    70.522   6.4746 0.000000 6.474645 
1 1 1   17    4   33 o   30.695   10.734   12.983   9.5582   0.0000   0.0000   12.983   9.5582  ?   ?    30.695   10.734 0.000000 10.73446 
1 1 1   17    4   34 o   19.136   8.8323  -4.2152   9.2851   0.0000   0.0000  -4.2152   9.2851  ?   ?    19.136   8.8323 0.000000 8.832298 
1 1 1   17    4   35 o   44.805   10.397   29.610   10.753   0.0000   0.0000   29.610   10.753  ?   ?    44.805   10.397 0.000000 10.39743 
1 1 1   17    4   36 o   15.422   7.6645 -21.3329   10.793   0.0000   0.0000 -21.3329   10.793  ?   ?    15.422   7.6645 0.000000 7.664497 
1 1 1   17    4   37 o   21.588   9.8038  -0.5315   10.837   0.0000   0.0000  -0.5315   10.837  ?   ?    21.588   9.8038 0.000000 9.803762 
1 1 1   17    4   38 o   29.875   11.573   14.293   11.605   0.0000   0.0000   14.293   11.605  ?   ?    29.875   11.573 0.000000 11.57281 
1 1 1   17    4   39 o   17.760   8.2699  -3.4894   8.4169   0.0000   0.0000  -3.4894   8.4169  ?   ?    17.760   8.2699 0.000000 8.269884 
1 1 1   17    5    0 o   41.562   17.838   29.413   17.865   29.413   17.865   29.413   17.865   41.562   17.838   41.562   17.838 0.000000 0.000000 
1 1 1   17    5    1 o  102.009   6.3047  124.402   15.063  124.402   15.063   0.0000   0.0000  102.009   6.3047  ?   ?  0.000000 6.304678 
1 1 1   17    5    2 f   48.300   10.295   29.344   11.346   26.086   13.555   36.970   20.736   45.280   12.368   53.410   15.551 -8.130024 19.87001 
1 1 1   17    5    3 o   93.533   4.7861  103.940   10.501  108.644   14.948   99.356   14.755   95.202   6.7140   90.962   6.9444 4.239647 9.659295 
1 1 1   17    5    4 o   89.446   4.9314   95.135   10.342   87.934   14.471  102.652   14.785   85.461   7.2630   92.493   6.8400 -7.032394 9.976848 
1 1 1   17    5    5 o   50.240   8.3134   31.083   9.4868   30.340   13.191   31.878   13.653   48.841   11.640   50.043   11.786 -1.202351 16.56521 
1 1 1   17    5    6 o   67.359   6.2081   54.467   9.7316   69.978   13.732   38.815   13.794   76.036   7.7826   55.540   10.941 20.49590 13.42679 
1 1 1   17    5    7 o   21.523   9.4011  -1.5314   9.0108   15.692   12.540 -19.9175   12.957   36.593   12.311   19.388   9.3681 17.20443 15.47021 
1 1 1   17    5    8 o  110.735   4.1862  145.083   10.911  148.585   15.334  141.492   15.528  111.631   5.8566  108.870   6.0841 2.760757 8.444922 
1 1 1   17    5    9 o  106.609   4.2578  134.491   10.684  125.420   14.689  144.679   15.568  102.476   6.1179  110.111   6.0298 -7.634857 8.589894 
1 1 1   17    5   10 o  159.284   3.5027  299.691   13.132  310.350   18.485  288.829   18.659  161.817   4.8533  156.052   5.0801 5.764267 7.025841 
1 1 1   17    5   11 o  142.156   4.1721  239.067   13.959  235.798   16.666  246.751   25.553  141.016   5.0213  143.366   7.5998 -2.350861 9.108780 
1 1 1   17    5   12 o  108.481   4.2027  139.225   10.731  120.161   14.253  164.171   16.305  100.318   6.0649  117.351   5.9221 -17.03285 8.476690 
1 1 1   17    5   13 o   33.254   10.144   13.508   8.6627   27.824   11.548  -4.9189   13.101   46.943   10.691   24.598   11.008 22.34466 15.34490 
1 1 1   17    5   14 o   65.215   6.0522   51.024   9.1839   52.308   12.258   49.381   13.866   65.550   8.1189   63.242   9.6185 2.308262 12.58697 
1 1 1   17    5   15 o   66.303   5.7006   52.625   8.8096   53.359   11.615   51.631   13.518   66.346   7.5736   64.832   9.1103 1.514801 11.84725 
1 1 1   17    5   16 o   80.460   4.8667   77.027   9.1729   87.058   12.233   64.145   13.864   85.293   6.1348   72.616   8.2585 12.67663 10.28780 
1 1 1   17    5   17 o   36.978   9.8178   17.181   8.6878   31.844   11.967   0.8387   12.633   50.269   10.455   26.801   11.412 23.46844 15.47679 
1 1 1   17    5   18 f  149.313   3.4416  263.425   12.095  266.453   16.538  259.944   17.734  149.911   4.6870  147.970   5.0920 1.941330 6.920761 
1 1 1   17    5   19 o   65.815   5.5896   51.909   8.5768   46.552   10.907   60.586   13.882   61.801   7.6631   70.349   8.5606 -8.548634 11.48943 
1 1 1   17    5   20 o  125.719   3.9927  187.157   11.814  187.140   16.924  187.174   16.500  125.302   5.7386  125.353   5.5925 -0.5146790E-01 8.012957 
1 1 1   17    5   21 o  148.761   5.1432  263.373   18.008   0.0000   0.0000  263.373   18.008  ?   ?   148.761   5.1432 0.000000 5.143197 
1 1 1   17    5   22 o   52.108   17.145   36.407   24.349   36.407   24.349   0.0000   0.0000   52.108   17.145  ?   ?  0.000000 17.14450 
1 1 1   17    5   23 o  121.275   9.9694  183.186   28.205  183.186   28.205   0.0000   0.0000  121.275   9.9694  ?   ?  0.000000 9.969449 
1 1 1   17    5   24 o   33.617   11.625   13.518   11.194   8.1268   22.605   15.269   12.885   36.713   15.430   35.639   12.463 1.073837 19.83479 
1 1 1   17    5   25 o   44.717   10.875   26.312   11.336   30.169   23.415   25.132   12.955   47.163   16.773   43.378   12.186 3.785561 20.73236 
1 1 1   17    5   26 o   44.053   10.799   25.756   11.110   32.816   24.102   23.851   12.520   48.060   17.026   42.073   12.035 5.987389 20.84999 
1 1 1   17    5   27 o   35.852   9.8182   16.958   8.5284   28.939   23.345   15.113   9.1616   45.198   16.655   33.969   10.444 11.22963 19.65895 
1 1 1   17    5   28 o   40.635   9.7320   22.017   9.1850   0.0000   0.0000   22.017   9.1850  ?   ?    40.635   9.7320 0.000000 9.731957 
1 1 1   17    5   29 o   58.802   6.8765   43.401   9.3373   0.0000   0.0000   43.401   9.3373  ?   ?    58.802   6.8765 0.000000 6.876517 
1 1 1   17    5   30 o   25.805   10.067   6.8772   8.8300   0.0000   0.0000   6.8772   8.8300  ?   ?    25.805   10.067 0.000000 10.06709 
1 1 1   17    5   31 o   40.794   9.3567   22.894   8.7928   0.0000   0.0000   22.894   8.7928  ?   ?    40.794   9.3567 0.000000 9.356710 
1 1 1   17    5   32 o   16.541   7.8519  -7.8544   8.2566   0.0000   0.0000  -7.8544   8.2566  ?   ?    16.541   7.8519 0.000000 7.851949 
1 1 1   17    5   33 o   36.761   9.9212   19.630   8.7834   0.0000   0.0000   19.630   8.7834  ?   ?    36.761   9.9212 0.000000 9.921203 
1 1 1   17    5   34 o   25.247   10.099   7.3231   9.0894   0.0000   0.0000   7.3231   9.0894  ?   ?    25.247   10.099 0.000000 10.09899 
1 1 1   17    5   35 o   27.383   10.186   10.532   8.7725   0.0000   0.0000   10.532   8.7725  ?   ?    27.383   10.186 0.000000 10.18640 
1 1 1   17    5   36 o   40.817   9.6529   24.988   9.1280   0.0000   0.0000   24.988   9.1280  ?   ?    40.817   9.6529 0.000000 9.652912 
1 1 1   17    5   37 o   21.770   9.3819   3.5852   8.7287   0.0000   0.0000   3.5852   8.7287  ?   ?    21.770   9.3819 0.000000 9.381863 
1 1 1   17    5   38 o   20.508   9.1538   1.4308   8.9962   0.0000   0.0000   1.4308   8.9962  ?   ?    20.508   9.1538 0.000000 9.153844 
1 1 1   17    6    0 o   33.288   18.346   18.632   20.865   18.632   20.865   18.632   20.865   33.288   18.346   33.288   18.346 0.000000 0.000000 
1 1 1   17    6    1 o   37.572   11.468   17.496   11.069   21.206   20.627   15.995   13.117   43.407   15.707   36.992   12.591 6.414688 20.13031 
1 1 1   17    6    2 o   28.803   10.852   7.7374   10.019   21.756   12.707 -15.3000   16.289   41.533   12.196   24.162   11.333 17.37102 16.64934 
1 1 1   17    6    3 o   56.330   8.2633   38.935   10.630   34.986   13.310   45.890   17.663   52.550   11.109   59.780   12.930 -7.229454 17.04636 
1 1 1   17    6    4 o   54.767   7.5650   36.603   9.4913   31.885   13.052   41.897   13.827   50.071   11.338   57.799   10.553 -7.727768 15.48926 
1 1 1   17    6    5 o   36.184   10.281   16.372   9.1678   6.6117   12.479   27.820   13.514   29.996   11.886   46.639   12.179 -16.64236 17.01760 
1 1 1   17    6    6 o   22.244   9.5343  -0.0871   8.9243 -13.5020   12.180   15.460   13.113   20.330   9.6173   36.591   12.586 -16.26070 15.83946 
1 1 1   17    6    7 o  120.745   3.9941  172.472   11.351  173.351   15.689  171.506   16.443  120.767   5.5197  120.056   5.8189 0.7103577 8.020346 
1 1 1   17    6    8 f  138.284   3.6699  226.033   11.945  224.809   16.626  227.339   17.171  137.621   5.1330  138.361   5.2728 -0.7398376 7.358664 
1 1 1   17    6    9 o  129.794   3.7691  199.173   11.514  207.251   16.034  190.571   16.545  132.134   5.1555  126.619   5.5518 5.515335 7.576373 
1 1 1   17    6   10 o  141.682   3.5405  237.200   11.806  229.637   16.043  246.134   17.438  139.146   4.8986  144.000   5.1449 -4.853897 7.103958 
1 1 1   17    6   11 o   61.105   7.2741   45.297   10.256   50.987   11.951   29.403   19.976   64.681   8.0228   48.256   15.505 16.42472 17.45736 
1 1 1   17    6   12 o  144.726   3.5501  247.525   12.093  240.961   16.652  254.849   17.591  142.512   4.9644  146.528   5.1005 -4.016357 7.117603 
1 1 1   17    6   13 o   50.360   7.5690   31.054   8.6942   30.398   11.543   31.915   13.217   49.098   10.317   50.049   11.466 -0.9511795 15.42404 
1 1 1   17    6   14 o   40.082   9.1747   20.193   8.4685   19.846   11.337   20.632   12.737   39.687   11.483   40.560   12.284 -0.8734093 16.81528 
1 1 1   17    6   15 o  112.230   3.9013  149.033   10.305  172.458   14.309  123.790   14.854  120.511   5.0448  101.677   6.2369 18.83404 8.021805 
1 1 1   17    6   16 o  128.804   3.6176  196.188   10.967  212.871   15.286  178.489   15.744  133.912   4.8498  122.480   5.4615 11.43185 7.303950 
1 1 1   17    6   17 o  134.115   3.5152  212.698   11.096  222.445   15.191  201.550   16.246  136.892   4.7149  130.156   5.3033 6.735977 7.096180 
1 1 1   17    6   18 o  109.853   3.8993  142.914   10.082  146.219   13.431  138.648   15.260  110.858   5.1474  107.564   6.0521 3.293854 7.944980 
1 1 1   17    6   19 f  158.162   3.6852  296.193   13.719  274.511   20.089  315.137   18.779  151.650   5.6283  162.761   4.9019 -11.11143 7.463723 
1 1 1   17    6   20 o  154.471   5.0954  284.410   18.526   0.0000   0.0000  284.410   18.526  ?   ?   154.471   5.0954 0.000000 5.095413 
1 1 1   17    6   21 o   73.864   9.1847   68.032   15.623   78.166   25.827   62.184   19.620   76.037   14.964   68.960   12.550 7.076508 19.53019 
1 1 1   17    6   22 f   32.385   11.688   11.878   11.412   15.736   24.100   10.763   12.956   40.605   16.373   32.425   12.311 8.180382 20.48498 
1 1 1   17    6   23 o   52.337   9.2121   34.922   10.933   26.911   23.249   37.197   12.389   45.321   16.633   53.627   10.188 -8.306263 19.50483 
1 1 1   17    6   24 o   25.958   9.8134   6.7243   8.2099   8.4236   22.143   6.4534   8.8399   35.834   15.177   26.226   10.117 9.607944 18.23991 
1 1 1   17    6   25 o   50.670   8.6471   32.894   9.9425   53.638   23.622   28.427   10.961   59.738   16.332   46.278   10.325 13.45942 19.32210 
1 1 1   17    6   26 o   17.656   8.3392  -8.8763   9.0935   10.118   22.670 -12.5185   9.9271   35.816   15.270   17.433   8.3662 18.38238 17.41130 
1 1 1   17    6   27 o   30.078   10.040   11.675   8.3386   32.406   23.518   8.6938   8.9180   45.470   16.722   27.612   10.271 17.85835 19.62466 
1 1 1   17    6   28 o   28.017   10.967   8.4041   10.506  -7.5264   22.509   12.841   11.879   28.970   13.501   31.804   11.849 -2.833908 17.96354 
1 1 1   17    6   29 o   68.190   5.5577   57.556   8.8422   61.149   24.787   57.033   9.4650   58.923   16.958   67.598   6.0117 -8.674809 17.99215 
1 1 1   17    6   30 o   27.952   9.9838   10.257   8.3043 -24.2181   23.862   15.007   8.8580   25.219   12.306   32.506   10.312 -7.286764 16.05504 
1 1 1   17    6   31 o   24.820   9.6445   7.0715   8.0796   25.693   24.423   4.7832   8.5617   38.038   16.015   23.393   9.6356 14.64433 18.69052 
1 1 1   17    6   32 o   40.361   8.9977   23.074   8.3293   6.6631   25.558   25.024   8.8103   31.245   14.503   41.936   9.1807 -10.69068 17.16421 
1 1 1   17    6   33 o   21.091   9.0606   2.5370   8.0920   15.961   26.959   1.2079   8.4831   33.095   15.193   20.630   9.0634 12.46505 17.69078 
1 1 1   17    6   34 o   49.388   7.5965   33.359   8.5475   71.306   27.733   29.376   8.9848   52.810   18.295   45.300   8.7435 7.509796 20.27718 
1 1 1   17    6   35 o   34.483   9.7686   18.440   8.2893   12.073   27.362   19.083   8.6980   30.495   14.422   34.834   10.052 -4.338766 17.57937 
1 1 1   17    6   36 o   18.241   8.3349  -1.3701   7.9868   29.329   27.568  -4.1828   8.3446   33.614   15.406   17.329   8.1230 16.28502 17.41633 
1 1 1   17    6   37 o   16.716   7.9526  -5.8997   8.5614   0.0000   0.0000  -5.8997   8.5614  ?   ?    16.716   7.9526 0.000000 7.952611 
1 1 1   17    7    0 f  132.390   5.2976  207.693   16.448  207.693   16.448  207.693   16.448  132.390   5.2976  132.390   5.2976 0.000000 0.000000 
1 1 1   17    7    1 o   18.120   8.4388  -7.7086   8.7699   8.0579   12.258 -24.2392   12.552   30.703   11.894   17.839   8.7508 12.86325 14.76614 
1 1 1   17    7    2 o   43.234   10.831   23.788   10.998   28.928   21.451   21.955   12.810   48.050   16.102   41.631   12.252 6.419220 20.23318 
1 1 1   17    7    3 o   25.037   10.631   0.9182   10.909   9.9728   21.619  -2.1747   12.635   37.994   15.441   25.245   11.077 12.74833 19.00282 
1 1 1   17    7    4 o   33.177   11.142   12.889   10.271   5.7835   12.770   25.908   17.286   29.658   11.932   45.298   14.409 -15.64067 18.70811 
1 1 1   17    7    5 o   28.356   10.640   7.6305   9.6112   11.737   11.829  -0.3458   16.486   33.043   11.904   29.688   12.844 3.354876 17.51159 
1 1 1   17    7    6 f   92.679   4.5247  101.831   9.8700  104.558   13.495   98.694   14.473   93.422   6.1719   90.569   6.8400 2.852341 9.212954 
1 1 1   17    7    7 f  108.375   4.1701  139.094   10.637  153.540   14.874  123.973   15.218  113.586   5.5637  101.694   6.3904 11.89183 8.473048 
1 1 1   17    7    8 o   54.084   7.2434   35.667   8.9890   39.100   12.639   32.153   12.787   55.878   9.9760   50.244   11.108 5.633823 14.93011 
1 1 1   17    7    9 o   91.928   4.6539  100.499   10.037  100.590   13.939  100.400   14.464   91.517   6.5137   91.354   6.7750 0.1626663 9.398369 
1 1 1   17    7   10 o   92.771   4.5492  102.070   9.9333  107.559   13.715   96.014   14.406   94.731   6.1852   89.276   6.9096 5.454865 9.273614 
1 1 1   17    7   11 o  200.568   3.8532  476.099   18.190  465.341   21.794  500.795   33.022  198.025   4.6761  204.454   6.8622 -6.429260 8.303968 
1 1 1   17    7   12 o  101.770   4.2138  122.735   10.094  128.973   13.854  115.678   14.735  103.880   5.6879   98.156   6.4134 5.723473 8.572340 
1 1 1   17    7   13 o  132.471   3.6494  207.631   11.378  225.316   15.918  189.150   16.271  137.699   4.9113  126.013   5.4861 11.68525 7.363323 
1 1 1   17    7   14 o  127.522   3.7021  192.481   11.112  203.895   15.502  180.419   15.935  130.931   5.0303  123.036   5.5028 7.895477 7.455518 
1 1 1   17    7   15 o   86.024   4.5381   88.119   9.1558   83.289   12.335   94.045   13.663   83.158   6.3502   88.307   6.6218 -5.149132 9.174587 
1 1 1   17    7   16 o   51.816   6.5926   32.727   7.8582   28.931   10.243   38.156   12.250   47.839   9.4327   54.978   9.8275 -7.139339 13.62190 
1 1 1   17    7   17 o   85.107   6.8332   87.775   13.572   0.0000   0.0000   87.775   13.572  ?   ?    85.107   6.8332 0.000000 6.833167 
1 1 1   17    7   18 o   55.363   10.123   39.100   12.705   0.0000   0.0000   39.100   12.705  ?   ?    55.363   10.123 0.000000 10.12309 
1 1 1   17    7   19 o   28.034   11.914   2.3315   13.721   15.329   22.966  -4.8831   17.111   39.959   16.028   27.820   12.505 12.13893 20.32965 
1 1 1   17    7   20 o   48.922   12.357   32.117   14.233   59.128   23.378   16.208   17.941   64.811   15.529   38.022   14.475 26.78916 21.22898 
1 1 1   17    7   21 o   66.039   5.8534   52.996   9.0040   78.252   23.746   48.756   9.7306   75.623   13.852   63.029   6.6601 12.59409 15.36977 
1 1 1   17    7   22 o   67.834   5.5803   55.881   8.8305   58.130   23.379   55.506   9.5370   63.027   15.792   67.414   6.0758 -4.387100 16.92074 
1 1 1   17    7   23 o   40.251   8.8848   21.129   8.1919   14.934   22.236   22.102   8.8117   37.957   15.569   41.009   9.3384 -3.052315 18.15469 
1 1 1   17    7   24 o   76.503   4.9575   70.908   8.8786   60.618   23.078   72.695   9.6189   63.180   15.610   77.298   5.3194 -14.11833 16.49136 
1 1 1   17    7   25 o   31.016   9.7283   12.732   7.9038   12.714   22.101   12.734   8.4635   35.849   15.172   31.082   10.102 4.767702 18.22752 
1 1 1   17    7   26 o   23.311   9.3308   4.7130   7.7649   23.662   21.949   2.0024   8.3018   39.898   15.778   21.864   9.2785 18.03333 18.30443 
1 1 1   17    7   27 o   52.786   6.7076   35.468   8.1453   28.212   22.995   36.509   8.7101   41.148   16.189   53.319   7.1182 -12.17153 17.68482 
1 1 1   17    7   28 o   18.934   8.4897  -1.4928   7.8322   1.5789   23.418  -1.8797   8.3108   30.560   14.077   19.273   8.6845 11.28723 16.54043 
1 1 1   17    7   29 o   33.353   10.795   16.528   9.6699   31.214   24.506   13.819   10.524   40.052   16.376   30.956   11.216 9.095289 19.84920 
1 1 1   17    7   30 o   37.150   12.927   23.338   13.852   29.128   24.782   20.706   16.706   37.972   16.068   34.908   13.778 3.064327 21.16638 
1 1 1   17    7   31 o   20.866   8.9883   2.3993   8.0048 -31.4494   24.761   6.3497   8.4591   23.201   11.543   23.893   9.6768 -0.6919861 15.06263 
1 1 1   17    7   32 o   15.387   7.3922  -8.2262   7.7971  -6.4413   24.389  -8.4294   8.2290   26.549   12.834   15.826   7.6007 10.72366 14.91593 
1 1 1   17    7   33 o   24.306   9.4542   7.9105   7.7697   18.851   25.436   6.7846   8.1597   31.698   14.626   23.562   9.5176 8.135847 17.45018 
1 1 1   17    7   34 o   32.192   9.5576   16.367   7.7671   33.092   26.039   14.733   8.1375   34.620   15.504   30.266   9.9091 4.353359 18.40028 
1 1 1   17    7   35 o   16.468   7.7036  -3.5074   7.4398 -60.3368   26.426   1.3847   7.7534   19.643   10.017   19.248   8.5506 0.3954315 13.17020 
1 1 1   17    7   36 o   17.618   8.0868  -1.1191   7.6356  -6.4640   26.024  -0.6157   7.9871   24.628   12.180   18.179   8.3173 6.448956 14.74876 
1 1 1   17    8    0 o   84.255   6.8766   85.527   13.428   85.527   13.428   85.527   13.428   84.255   6.8766   84.255   6.8766 0.000000 0.000000 
1 1 1   17    8    1 o   62.039   6.1595   46.442   8.8753   50.600   12.434   42.124   12.673   64.122   8.4439   58.036   9.6140 6.086220 12.79564 
1 1 1   17    8    2 o  122.864   3.7767  178.714   10.921  182.473   15.488  174.996   15.402  123.789   5.3159  121.205   5.3991 2.584778 7.576901 
1 1 1   17    8    3 o   89.063   4.6020   94.425   9.6140   88.168   13.307  101.258   13.905   85.516   6.6639   91.734   6.4820 -6.218765 9.296394 
1 1 1   17    8    4 o   35.615   9.7600   16.032   8.4242   27.564   11.829   4.1625   12.001   46.349   11.007   27.894   11.439 18.45564 15.87440 
1 1 1   17    8    5 o   95.193   5.3960  108.300   12.040   72.789   23.180  121.420   14.090   74.795   13.671  100.641   5.9750 -25.84586 14.91986 
1 1 1   17    8    6 o   85.380   6.0187   87.540   12.017  106.467   23.699   80.989   13.943   92.110   11.159   81.710   7.3278 10.39968 13.35008 
1 1 1   17    8    7 o   54.867   7.8345   37.046   9.8301   40.491   12.026   30.110   17.063   56.936   9.2951   47.921   14.151 9.015110 16.93061 
1 1 1   17    8    8 o   99.646   4.7699  118.037   11.187  124.935   13.991  105.811   18.628  102.099   5.8465   92.938   8.6135 9.161339 10.41027 
1 1 1   17    8    9 o   91.878   4.4234  100.231   9.5657  102.846   13.166   97.307   13.921   92.517   6.0802   89.804   6.6331 2.713097 8.998144 
1 1 1   17    8   10 o  138.475   3.5571  227.001   11.593  221.507   15.968  233.126   16.860  136.405   4.9735  139.888   5.1207 -3.483322 7.138462 
1 1 1   17    8   11 o  143.415   4.0608  243.994   13.707  239.515   16.403  254.365   24.957  141.831   4.9135  144.958   7.3389 -3.127396 8.831859 
1 1 1   17    8   12 o   69.077   5.5725   57.389   8.9830   57.124   12.246   57.699   13.218   68.239   7.7624   68.356   8.3918 -0.1175308 11.43143 
1 1 1   17    8   13 o  105.184   5.0944  132.006   12.612  109.880   24.270  140.191   14.762   92.955   11.327  108.021   5.8277 -15.06606 12.73841 
1 1 1   17    8   14 o   32.702   11.462   12.483   10.900 -25.1513   23.319   23.005   12.330   27.264   13.013   41.915   11.928 -14.65065 17.65260 
1 1 1   17    8   15 o   54.933   8.7297   37.930   10.909   42.402   22.770   36.597   12.429   54.828   16.384   53.325   10.275 1.502934 19.33964 
1 1 1   17    8   16 o   57.173   9.7568   41.783   12.658   0.0000   0.0000   41.783   12.658  ?   ?    57.173   9.7568 0.000000 9.756841 
1 1 1   17    8   17 o   63.024   8.0870   49.589   11.719   0.0000   0.0000   49.589   11.719  ?   ?    63.024   8.0870 0.000000 8.087045 
1 1 1   17    8   18 o   36.582   10.640   17.592   9.7119   59.740   21.953   7.3363   10.829   65.056   14.685   28.363   11.125 36.69351 18.42371 
1 1 1   17    8   19 o   86.572   4.6610   90.086   9.4624  122.097   24.117   84.261   10.287   96.747   10.774   83.479   5.2627 13.26790 11.99067 
1 1 1   17    8   20 o   39.678   10.415   21.143   9.8502   9.8226   22.204   23.917   10.991   35.694   15.162   41.980   10.993 -6.286079 18.72821 
1 1 1   17    8   21 o   45.826   8.1053   27.023   8.4225   17.326   22.969   28.529   9.0531   38.661   15.837   46.920   8.5112 -8.258438 17.97877 
1 1 1   17    8   22 o   36.324   9.2895   17.699   7.9735   28.751   21.905   16.011   8.5607   43.380   16.105   34.404   9.9848 8.975975 18.94873 
1 1 1   17    8   23 o   20.922   8.9332   1.3482   7.7801   16.983   21.339  -1.0489   8.3553   36.863   15.201   20.108   8.9073 16.75420 17.61846 
1 1 1   17    8   24 o   35.306   9.3620   17.145   7.9065   12.972   21.865   17.772   8.4803   34.656   14.891   35.761   9.7893 -1.104568 17.82055 
1 1 1   17    8   25 o   18.975   8.4568  -1.1248   7.6478 -15.3877   22.047   0.8262   8.1541   25.955   12.459   20.681   8.9898 5.273153 15.36362 
1 1 1   17    8   26 o   65.151   5.6805   53.291   8.6236   53.124   23.881   53.316   9.2476   51.949   16.974   64.837   6.1327 -12.88803 18.04749 
1 1 1   17    8   27 o   29.416   9.8030   12.402   7.9513  -3.6741   23.455   14.490   8.4518   28.161   13.329   31.427   10.084 -3.265926 16.71352 
1 1 1   17    8   28 o   29.865   9.7829   13.164   7.9313   36.376   24.006   10.320   8.4032   40.316   16.311   27.169   9.9954 13.14670 19.13002 
1 1 1   17    8   29 f   20.150   8.7929   1.6780   7.8654 -20.8494   24.450   4.2785   8.3070   24.241   11.954   22.163   9.3364 2.077629 15.16780 
1 1 1   17    8   30 o   41.586   8.6946   25.205   8.2364   9.8773   24.829   27.100   8.7308   29.574   13.910   42.937   8.9301 -13.36320 16.53012 
1 1 1   17    8   31 o   37.481   9.3705   21.636   8.2444 -14.9826   24.524   26.302   8.7539   24.211   11.945   41.713   9.1665 -17.50197 15.05705 
1 1 1   17    8   32 o   22.330   9.2263   5.9241   7.8822   45.832   24.933   1.4927   8.3083   38.475   16.190   19.803   8.8211 18.67172 18.43677 
1 1 1   17    8   33 o   23.189   10.112   6.1100   10.386   59.014   25.478  -4.4322   11.373   41.827   16.845   19.371   9.2011 22.45562 19.19432 
1 1 1   17    8   34 o   23.787   10.286   7.8247   10.565   25.769   24.872   3.8742   11.670   29.911   14.022   22.276   10.138 7.635571 17.30310 
1 1 1   17    8   35 o   17.883   8.2742  -0.8954   8.2223   7.4461   25.258  -1.8842   8.6959   25.446   12.468   17.831   8.3371 7.614962 14.99854 
1 1 1   17    9    0 o   31.085   14.610   16.968   12.014   16.968   12.014   16.968   12.014   31.085   14.610   31.085   14.610 0.000000 0.000000 
1 1 1   17    9    1 o  173.914   3.3366  358.083   13.658  356.514   19.177  359.697   19.457  173.021   4.7090  173.771   4.7571 -0.7494812 6.693661 
1 1 1   17    9    2 o   22.015   9.2522   1.3672   8.1271  -6.5042   11.192   10.146   11.820   21.506   9.8418   31.463   11.800 -9.956520 15.36594 
1 1 1   17    9    3 o   89.232   4.4551   94.720   9.3567   85.704   12.754  105.230   13.769   84.142   6.4900   93.353   6.3037 -9.211800 9.047462 
1 1 1   17    9    4 o   58.690   6.3947   41.907   8.6905   33.643   11.914   51.304   12.704   51.215   10.242   64.218   8.6232 -13.00314 13.38842 
1 1 1   17    9    5 o   88.092   4.5525   92.627   9.4070   96.362   13.053   88.591   13.569   89.310   6.2490   85.409   6.8064 3.900803 9.239967 
1 1 1   17    9    6 o   85.038   4.7329   86.452   9.4355   92.783   12.953   79.295   13.772   87.581   6.3263   80.545   7.3456 7.035316 9.694281 
1 1 1   17    9    7 o   88.675   4.5737   93.915   9.5134  102.411   13.301   85.016   13.612   92.066   6.1738   83.537   6.9874 8.528946 9.324159 
1 1 1   17    9    8 o  117.920   4.6356  165.777   12.866  196.540   25.200  154.930   14.963  126.220   8.5325  113.664   5.5931 12.55621 10.20224 
1 1 1   17    9    9 f   96.037   5.2451  110.731   11.811   94.587   22.213  117.095   13.946   85.729   11.283   98.450   6.0477 -12.72082 12.80145 
1 1 1   17    9   10 o   88.042   6.8804   94.577   14.144   99.957   22.070   90.827   18.426   88.300   10.847   85.008   9.3647 3.292236 14.33038 
1 1 1   17    9   11 o   69.093   13.805   65.090   21.665   65.090   21.665   0.0000   0.0000   69.093   13.805  ?   ?  0.000000 13.80516 
1 1 1   17    9   12 o   83.043   5.8994   83.614   11.456   80.061   22.351   84.880   13.341   77.347   12.720   83.242   6.8708 -5.895035 14.45706 
1 1 1   17    9   13 o   39.617   11.850   20.986   11.907   0.0000   0.0000   20.986   11.907  ?   ?    39.617   11.850 0.000000 11.84993 
1 1 1   17    9   14 o   24.625   9.8001   4.8486   8.5169   0.0000   0.0000   4.8486   8.5169  ?   ?    24.625   9.8001 0.000000 9.800146 
1 1 1   17    9   15 o   45.323   9.3937   26.864   9.6916   2.0906   22.793   32.331   10.708   33.331   14.741   49.788   9.4839 -16.45677 17.52797 
1 1 1   17    9   16 o   58.875   7.2688   43.422   9.8586   62.334   22.525   38.941   10.965   65.075   15.012   54.975   8.7684 10.09941 17.38550 
1 1 1   17    9   17 o  104.575   4.0186  130.889   9.8911  152.283   24.436  126.697   10.817  108.207   9.6975  102.680   4.4758 5.527710 10.68056 
1 1 1   17    9   18 o   55.518   6.5988   38.530   8.4538   81.178   22.449   31.482   9.1256   75.417   13.124   49.375   8.1359 26.04131 15.44090 
1 1 1   17    9   19 o  127.266   3.6224  193.779   10.851  207.707   26.576  190.993   11.887  126.302   8.9989  126.119   4.0043 0.1826553 9.849635 
1 1 1   17    9   20 o   23.379   9.7659   3.4474   8.9700   5.5702   21.389   2.9944   9.8808   32.035   14.218   23.879   10.127 8.155998 17.45605 
1 1 1   17    9   21 o   47.473   7.4429   29.289   8.0429   27.508   21.442   29.581   8.6764   40.769   15.748   47.332   8.0781 -6.563625 17.69900 
1 1 1   17    9   22 o   34.942   9.2656   17.087   7.7445   12.865   21.251   17.733   8.3164   33.459   14.528   35.375   9.6986 -1.916546 17.46805 
1 1 1   17    9   23 o   31.018   9.6180   13.709   7.7506   17.222   21.542   13.186   8.3068   34.460   14.793   30.409   10.014 4.050774 17.86382 
1 1 1   17    9   24 o   66.122   5.3380   54.890   8.2366   91.264   23.276   49.684   8.8064   73.960   13.881   62.316   6.0817 11.64373 15.15444 
1 1 1   17    9   25 o   32.716   9.3863   15.815   7.6044   73.506   22.497   8.3732   8.0800   62.477   15.398   25.343   9.6983 37.13465 18.19747 
1 1 1   17    9   26 o   35.414   9.3411   18.793   7.8983   30.317   22.357   17.150   8.4426   36.749   15.390   33.287   9.9833 3.461418 18.34434 
1 1 1   17    9   27 o   41.454   8.4234   24.859   7.9385   31.768   23.310   23.952   8.4432   35.895   15.398   39.956   9.1720 -4.060455 17.92271 
1 1 1   17    9   28 o   18.812   8.4394   0.3025   7.7513 -44.5352   24.386   5.3417   8.1753   20.431   10.335   22.228   9.3073 -1.796780 13.90830 
1 1 1   17    9   29 o   30.249   9.7727   15.008   7.9281   11.297   24.110   15.458   8.3949   28.074   13.353   30.418   10.070 -2.343847 16.72424 
1 1 1   17    9   30 o   15.416   7.3851  -6.3510   7.6612   8.0020   24.725  -7.8755   8.0578   26.751   12.929   15.311   7.3955 11.44026 14.89504 
1 1 1   17    9   31 o   23.854   9.5998   8.7590   8.2677   0.0000   0.0000   8.7590   8.2677  ?   ?    23.854   9.5998 0.000000 9.599792 
1 1 1   17    9   32 o   22.322   9.1731   7.2660   7.7376   26.807   24.549   5.1105   8.1532   28.989   13.695   20.989   9.0563 7.999201 16.41833 
1 1 1   17    9   33 o   22.609   9.5810   7.8925   8.8322   50.983   25.120   1.8141   9.4346   33.978   15.222   19.593   8.9920 14.38418 17.67914 
1 1 1   17   10    0 o   75.917   7.0490   70.042   12.346   70.042   12.346   70.042   12.346   75.917   7.0490   75.917   7.0490 0.000000 0.000000 
1 1 1   17   10    1 o   27.862   9.7876   9.0569   7.9506  -2.9532   10.969   22.349   11.540   22.533   10.079   40.806   11.514 -18.27385 15.30230 
1 1 1   17   10    2 o   51.083   7.0239   32.436   8.2216   38.496   11.450   25.986   11.813   54.768   9.2091   43.973   11.340 10.79516 14.60839 
1 1 1   17   10    3 o   25.671   9.6253   6.7556   7.8631   16.160   10.862  -3.5990   11.398   35.276   11.443   22.668   10.196 12.60881 15.32687 
1 1 1   17   10    4 o   29.603   9.7555   10.897   7.8825   15.560   10.828   5.6392   11.497   34.725   11.433   27.658   11.252 7.066462 16.04182 
1 1 1   17   10    5 o   60.607   7.7462   46.028   10.797   86.323   21.082   31.700   12.571   80.793   11.403   48.553   11.225 32.23954 16.00102 
1 1 1   17   10    6 o   18.473   8.7348 -10.0512   10.028 -23.1889   19.745  -5.4843   11.641   24.292   11.694   22.052   10.071 2.239952 15.43305 
1 1 1   17   10    7 o   93.916   5.2753  106.691   11.614  113.652   23.204  104.364   13.415   93.119   10.787   92.407   6.2038 0.7128525 12.44366 
1 1 1   17   10    8 o   45.258   9.8356   27.087   10.178   3.8082   19.181   36.209   12.008   31.774   13.800   52.362   10.109 -20.58804 17.10636 
1 1 1   17   10    9 o  135.682   4.1382  220.238   13.215  219.876   24.870  220.380   15.600  132.439   8.0161  135.284   4.8993 -2.845627 9.394721 
1 1 1   17   10   10 o   40.096   8.6986   21.028   7.9731   5.2697   19.294   24.274   8.7557   32.150   13.901   43.046   8.9345 -10.89566 16.52497 
1 1 1   17   10   11 o   79.921   6.4357   78.931   12.003   0.0000   0.0000   78.931   12.003  ?   ?    79.921   6.4357 0.000000 6.435681 
1 1 1   17   10   12 o   34.131   10.152   15.716   8.7570   0.0000   0.0000   15.716   8.7570  ?   ?    34.131   10.152 0.000000 10.15186 
1 1 1   17   10   13 o   69.546   6.3656   60.122   10.304   57.688   21.280   60.868   11.777   61.345   14.889   69.398   7.3206 -8.052715 16.59126 
1 1 1   17   10   14 o   42.671   11.542   26.018   11.872   33.890   22.576   23.010   13.958   45.374   16.430   39.601   12.978 5.772266 20.93742 
1 1 1   17   10   15 o   50.582   8.1865   33.499   9.4133   34.653   20.449   33.189   10.603   45.735   15.718   49.555   9.4356 -3.819748 18.33241 
1 1 1   17   10   16 o   71.884   5.0980   63.472   8.5694   77.599   21.976   60.939   9.3061   71.464   13.561   70.069   5.6920 1.395111 14.70754 
1 1 1   17   10   17 o   37.541   8.9832   19.399   7.8314   32.246   20.631   17.237   8.4650   42.937   15.682   34.934   9.8629 8.003155 18.52558 
1 1 1   17   10   18 o   86.385   4.5061   91.223   9.1300   93.159   22.316   90.834   10.006   78.461   12.504   85.854   4.9729 -7.392036 13.45651 
1 1 1   17   10   19 o   23.325   9.3061   5.5953   7.6977 -20.5575   20.349   9.9625   8.3156   23.331   11.380   27.321   9.9595 -3.990288 15.12244 
1 1 1   17   10   20 o   23.452   9.8867   4.4955   9.3266   0.0140   21.305   5.5580   10.373   28.040   13.090   24.767   10.433 3.273031 16.73937 
1 1 1   17   10   21 o   33.370   9.3340   16.417   7.6183   38.559   20.730   12.960   8.1915   42.625   15.696   29.544   9.9502 13.08196 18.58448 
1 1 1   17   10   22 o   47.629   7.1841   30.699   7.8033   40.231   21.917   29.315   8.3505   41.579   15.958   45.804   8.0388 -4.225231 17.86860 
1 1 1   17   10   23 o   39.882   8.4024   23.015   7.6384   20.966   21.434   23.313   8.1751   32.346   14.300   39.612   8.9760 -7.266285 16.88390 
1 1 1   17   10   24 o   28.494   9.5435   12.750   7.5351   25.787   21.576   10.939   8.0415   33.119   14.504   26.653   9.7821 6.465563 17.49483 
1 1 1   17   10   25 o   21.978   9.1132   5.6549   7.7299   0.0000   0.0000   5.6549   7.7299  ?   ?    21.978   9.1132 0.000000 9.113250 
1 1 1   17   10   26 o   28.241   9.5178   13.154   7.4951   17.343   22.409   12.627   7.9532   28.674   13.399   27.526   9.7770 1.147923 16.58711 
1 1 1   17   10   27 o   41.618   8.0972   26.055   7.6461  -3.2331   23.395   29.558   8.0904   23.981   11.800   44.474   8.0241 -20.49321 14.26967 
1 1 1   17   10   28 o   24.149   9.2027   9.4962   7.2562  -6.2685   24.041   11.076   7.6112   23.136   11.488   25.506   9.4882 -2.369450 14.89972 
1 1 1   17   10   29 o   16.153   7.5251  -1.8469   6.9823 -59.3743   23.317   3.8198   7.3181   17.356   8.8945   19.541   8.5052 -2.184141 12.30651 
1 1 1   17   10   30 o   14.136   6.8446  -6.5243   7.0072  -2.9962   23.344  -6.8737   7.3460   22.358   11.138   14.374   6.9711 7.984931 13.13934 
1 1 1   17   10   31 o   16.403   7.6699  -1.2466   7.3616   41.066   25.031  -5.2529   7.7022   29.103   13.773   15.121   7.2854 13.98194 15.58128 
1 1 1   17   10   32 o   19.281   8.5771   4.3548   7.8278   9.7677   24.517   3.7403   8.2602   22.930   11.421   19.120   8.6329 3.810368 14.31672 
1 1 1   17   11    0 o   26.600   13.372   12.739   10.304   12.739   10.304   12.739   10.304   26.600   13.372   26.600   13.372 0.000000 0.000000 
1 1 1   17   11    1 o   54.848   7.7579   38.691   9.7356   20.704   18.948   45.142   11.348   38.301   14.801   58.880   8.4290 -20.57945 17.03308 
1 1 1   17   11    2 o   23.642   9.9213   3.1879   9.3226  -4.8218   18.323   5.9854   10.829   27.184   12.496   26.606   10.883 0.5778656 16.57114 
1 1 1   17   11    3 o   21.087   9.3821  -1.2840   9.3697 -13.9131   18.559   3.0363   10.855   24.741   11.752   24.826   10.575 -0.8535957E-01 15.80933 
1 1 1   17   11    4 o   26.029   10.319   6.6539   9.4092   4.0984   18.912   7.4946   10.847   30.510   13.464   27.529   11.025 2.981413 17.40157 
1 1 1   17   11    5 o   29.031   10.559   10.561   9.3403  -3.0607   19.144   14.816   10.700   28.097   12.863   32.938   11.367 -4.841475 17.16548 
1 1 1   17   11    6 o   22.188   9.1363   3.4047   7.6945   40.454   19.488  -3.4373   8.3748   49.761   15.222   18.808   8.5708 30.95378 17.46888 
1 1 1   17   11    7 o   49.549   7.1729   31.533   8.1218   65.730   21.430   25.797   8.7766   64.907   14.404   43.824   8.8142 21.08258 16.88659 
1 1 1   17   11    8 o   22.907   9.5306   3.5415   8.4948   0.0000   0.0000   3.5415   8.4948  ?   ?    22.907   9.5306 0.000000 9.530602 
1 1 1   17   11    9 o   35.647   10.013   17.903   8.7480   0.0000   0.0000   17.903   8.7480  ?   ?    35.647   10.013 0.000000 10.01322 
1 1 1   17   11   10 o   25.631   10.191   6.8720   9.2019   22.992   19.466   2.2332   10.442   38.014   14.914   23.595   10.215 14.41879 18.07699 
1 1 1   17   11   11 o   55.614   7.4414   40.394   9.4964   51.544   20.628   37.396   10.697   54.439   15.406   52.333   9.0099 2.106171 17.84694 
1 1 1   17   11   12 o   34.298   9.3997   16.685   7.8134   31.207   19.980   14.063   8.4895   41.476   15.384   31.363   10.111 10.11307 18.40899 
1 1 1   17   11   13 o   69.608   5.2049   60.344   8.4657   51.285   20.781   62.146   9.2697   52.767   15.626   70.305   5.6496 -17.53818 16.61587 
1 1 1   17   11   14 o   62.400   5.8146   49.411   8.4415   32.874   23.482   51.865   9.0462   40.149   16.171   63.707   6.1079 -23.55804 17.28600 
1 1 1   17   11   15 f   36.167   8.9648   18.789   7.5930   3.6052   19.680   21.445   8.2302   28.174   12.951   38.527   9.2026 -10.35293 15.88746 
1 1 1   17   11   16 o   24.013   9.3341   7.1175   7.5696   4.0357   20.349   7.6124   8.1547   28.084   13.002   24.676   9.6613 3.408262 16.19852 
1 1 1   17   11   17 o   34.365   9.2661   17.684   7.6659   14.879   19.692   18.185   8.3223   30.869   13.674   34.414   9.8016 -3.545700 16.82408 
1 1 1   17   11   18 o   17.900   8.3605  -3.9626   8.7067  -0.1147   19.408  -4.9322   9.7421   25.661   12.139   18.507   8.7074 7.154892 14.93928 
1 1 1   17   11   19 o   34.325   10.439   19.509   9.1836   11.028   19.290   21.994   10.443   28.229   12.919   35.632   11.183 -7.403437 17.08707 
1 1 1   17   11   20 o   19.714   8.9471   0.3522   9.0072 -27.4923   20.321   7.1603   10.048   20.232   10.126   23.953   10.188 -3.720833 14.36419 
1 1 1   17   11   21 o   27.449   9.3957   12.239   7.3052 -11.9025   19.831   16.030   7.8578   22.009   10.836   31.037   9.6942 -9.027582 14.53978 
1 1 1   17   11   22 o   38.109   8.7256   22.708   7.6579   7.1060   20.585   25.214   8.2501   25.497   12.185   39.909   8.9978 -14.41277 15.14734 
1 1 1   17   11   23 o   18.586   8.2731   1.8640   7.2948  -2.9261   20.107   2.5901   7.8282   22.811   11.166   19.375   8.6002 3.435871 14.09383 
1 1 1   17   11   24 o   24.754   9.2321   10.416   7.2150   29.557   21.529   7.9947   7.6578   29.871   13.662   22.668   9.1980 7.203093 16.47015 
1 1 1   17   11   25 o   25.919   9.5073   12.197   7.5946   0.6968   21.004   13.927   8.1458   22.702   11.172   27.187   9.8653 -4.484930 14.90467 
1 1 1   17   11   26 o   20.209   8.7167   5.3531   7.5487   41.851   22.396   0.6755   8.0179   31.169   14.131   17.860   8.2308 13.30916 16.35350 
1 1 1   17   11   27 o   15.556   7.3705  -2.6900   7.2102   2.7202   21.976  -3.3426   7.6327   22.093   10.972   15.663   7.4673 6.430368 13.27228 
1 1 1   17   11   28 o   18.358   8.2357   3.2920   7.3812   43.746   22.906  -1.3956   7.7971   29.105   13.583   16.369   7.7284 12.73598 15.62743 
1 1 1   17   11   29 o   19.227   8.4865   5.1823   7.5193   10.503   23.793   4.5920   7.9255   22.059   11.028   19.006   8.5298 3.053041 13.94190 
1 1 1   17   12    0 o   15.195   10.833 -22.9436   17.160 -22.9436   17.160 -22.9436   17.160   15.195   10.833   15.195   10.833 0.000000 0.000000 
1 1 1   17   12    1 o   26.826   11.465   7.0806   12.837 -19.4703   18.157   33.621   18.153   21.818   10.665   42.061   14.789 -20.24388 18.23294 
1 1 1   17   12    2 o   39.076   9.9824   22.667   9.2144   37.101   18.559   17.944   10.615   43.958   14.976   33.846   11.327 10.11175 18.77756 
1 1 1   17   12    3 o   30.794   10.590   14.206   9.2841   5.8895   18.241   17.113   10.785   28.462   12.842   33.057   11.412 -4.595024 17.17964 
1 1 1   17   12    4 o   16.501   8.0556 -14.2482   10.265   0.0000   0.0000 -14.2482   10.265  ?   ?    16.501   8.0556 0.000000 8.055633 
1 1 1   17   12    5 o   23.334   10.076   3.7421   10.111   0.0000   0.0000   3.7421   10.111  ?   ?    23.334   10.076 0.000000 10.07644 
1 1 1   17   12    6 o   33.462   11.216   17.837   10.407   0.0000   0.0000   17.837   10.407  ?   ?    33.462   11.216 0.000000 11.21568 
1 1 1   17   12    7 o   38.044   10.049   22.025   9.1318   45.894   18.114   13.892   10.574   49.068   14.602   30.049   11.182 19.01920 18.39215 
1 1 1   17   12    8 o   17.611   8.2330  -4.5557   8.4743   26.704   17.476 -14.1660   9.6897   36.735   14.209   15.760   7.7222 20.97438 16.17217 
1 1 1   17   12    9 o   36.559   8.8169   19.576   7.4988  -5.3528   17.771   24.976   8.2711   23.992   11.426   41.530   8.7385 -17.53769 14.38460 
1 1 1   17   12   10 o   43.501   7.5885   26.290   7.4870   28.646   18.459   25.826   8.1911   36.482   14.456   42.275   8.5264 -5.792801 16.78336 
1 1 1   17   12   11 f   19.337   8.7351  -0.1984   8.4689   7.5064   18.974  -2.1153   9.4639   27.444   12.653   19.312   8.9146 8.132780 15.47768 
1 1 1   17   12   12 o   29.115   9.4165   13.259   7.3592 -23.2703   19.170   19.574   7.9699   20.552   10.214   35.473   9.3962 -14.92067 13.87867 
1 1 1   17   12   13 o   54.333   6.2174   39.516   7.8078   58.587   20.584   36.311   8.4385   49.708   15.714   51.037   7.2268 -1.328865 17.29629 
1 1 1   17   12   14 o   24.889   9.3824   9.4571   7.4911   21.501   21.635   7.8166   7.9850   30.405   13.825   23.593   9.4555 6.811604 16.74908 
1 1 1   17   12   15 o   37.991   8.7229   22.342   7.6352   32.868   19.754   20.494   8.2786   34.373   14.434   35.172   9.6904 -0.7996254 17.38534 
1 1 1   17   12   16 o   24.198   9.2678   9.2462   7.3823   22.474   19.281   6.9739   7.9913   29.682   13.314   22.475   9.2884 7.207016 16.23352 
1 1 1   17   12   17 o   18.370   8.2098   1.5603   7.2610  -8.6510   19.355   3.2328   7.8331   21.543   10.626   19.732   8.6881 1.811121 13.72561 
1 1 1   17   12   18 f   26.237   9.4603   12.131   7.4734   13.473   19.095   11.888   8.1213   25.687   12.118   25.754   9.7545 -0.6700706E-01 15.55593 
1 1 1   17   12   19 o   14.864   7.1481  -5.5364   7.3313  -8.7308   19.538  -5.0130   7.9093   20.825   10.343   15.612   7.4857 5.213253 12.76781 
1 1 1   17   12   20 o   50.555   8.5292   41.412   9.7876   65.526   20.698   34.467   11.108   43.646   15.743   41.481   11.141 2.164471 19.28627 
1 1 1   17   12   21 o   22.617   9.1106   9.0417   7.4543   37.919   19.858   4.3053   8.0424   30.733   13.667   19.542   8.6937 11.19032 16.19765 
1 1 1   17   12   22 o   57.133   6.2147   47.177   8.2222   58.316   21.099   45.183   8.9280   36.347   15.063   54.367   7.1505 -18.02075 16.67363 
1 1 1   17   12   23 o   12.203   6.0985 -13.0589   7.2490  -6.7539   19.866 -14.0274   7.7859   19.717   9.8890   12.528   6.2697 7.189542 11.70905 
1 1 1   17   12   24 o   28.011   10.781   19.884   10.021   11.247   20.959   22.444   11.409   21.898   10.847   28.274   11.313 -6.376501 15.67313 
1 1 1   17   12   25 o   16.866   8.1151  -1.2572   9.4793   28.559   20.317  -9.5543   10.717   24.456   11.796   15.427   7.6618 9.029144 14.06553 
1 1 1   17   12   26 o   25.994   10.632   19.306   10.332   1.7012   20.817   25.061   11.902   19.580   9.8603   27.841   11.402 -8.261389 15.07390 
1 1 1   17   12   27 o   26.229   9.6572   16.545   7.8465   4.4333   20.564   18.609   8.4887   19.394   9.7712   27.113   10.033 -7.718163 14.00506 
1 1 1   17   13    0 o   22.232   13.460   7.5658   12.991   7.5658   12.991   7.5658   12.991   22.232   13.460   22.232   13.460 0.000000 0.000000 
1 1 1   17   13    1 o   24.895   9.5546   9.9102   7.8565   5.3285   12.041   13.306   10.367   23.084   10.423   27.220   10.819 -4.135414 15.02281 
1 1 1   17   13    2 o   13.831   6.7593  -9.5350   7.2821   6.5932   11.462 -20.4503   9.4296   23.423   10.401   13.538   6.7931 9.885275 12.42310 
1 1 1   17   13    3 o   24.051   9.8005   8.8948   8.7392   0.1365   18.305   11.480   9.9458   23.379   11.256   25.888   10.490 -2.509129 15.38609 
1 1 1   17   13    4 o   22.616   9.5502   6.8912   8.7260 -12.2043   17.932   12.815   9.9883   20.691   10.210   26.713   10.619 -6.021723 14.73064 
1 1 1   17   13    5 o   24.052   9.7892   9.1333   8.7058   23.742   18.610   5.0409   9.8500   30.032   13.299   21.865   9.6790 8.167097 16.44814 
1 1 1   17   13    6 o   16.963   8.0521  -4.1373   8.6818   3.0262   18.684  -6.1099   9.8044   23.726   11.410   17.222   8.2779 6.503916 14.09643 
1 1 1   17   13    7 o   42.740   9.3147   29.999   9.1056   42.775   18.723   26.041   10.421   37.858   14.690   36.780   11.105 1.077549 18.41500 
1 1 1   17   13    8 o   23.848   9.7364   9.4459   8.6458   18.103   17.075   6.4612   10.026   27.388   12.385   22.254   9.8124 5.134134 15.80086 
1 1 1   17   13    9 o   25.282   9.9365   11.630   8.6545   24.542   17.455   7.4211   9.9657   29.315   12.935   22.569   9.8716 6.745792 16.27172 
1 1 1   17   13   10 f   17.010   7.7754   0.1450   6.9592  -7.1799   17.105   1.5980   7.6182   20.332   10.021   18.276   8.2677 2.055799 12.99129 
1 1 1   17   13   11 o   32.568   9.3415   18.833   7.5329   58.986   18.664   11.019   8.2333   44.556   15.019   24.460   9.6666 20.09651 17.86112 
1 1 1   17   13   12 o   25.671   9.2323   12.133   7.1127   34.040   17.169   7.5938   7.8149   31.870   13.424   21.702   9.0943 10.16806 16.21426 
1 1 1   17   13   13 o   22.083   8.9875   8.4136   7.3378   6.2408   17.577   8.8721   8.0751   22.262   10.794   22.382   9.3005 -0.1202488 14.24804 
1 1 1   17   13   14 f   20.911   8.9743   7.0617   7.9244   0.0000   0.0000   7.0617   7.9244  ?   ?    20.911   8.9743 0.000000 8.974317 
1 1 1   17   13   15 o   19.642   8.4774   5.6594   7.1490 -11.0489   18.487   8.5973   7.7521   18.907   9.4907   21.705   9.0736 -2.797119 13.13026 
1 1 1   17   13   16 o   22.057   8.9609   9.2915   7.2783   27.909   18.659   5.9506   7.9043   26.075   12.198   19.774   8.7161 6.301062 14.99243 
1 1 1   17   13   17 o   20.611   8.7300   7.6913   7.3264   2.8724   18.225   8.6202   8.0015   20.289   10.062   21.184   9.0526 -0.8952198 13.53496 
1 1 1   17   13   18 o   16.679   7.7338   1.3391   7.2413   6.1706   18.821   0.4996   7.8452   20.499   10.176   16.638   7.8236 3.860523 12.83582 
1 1 1   17   13   19 o   16.981   7.8261   2.3436   7.2501   9.7100   18.589   1.0220   7.8737   20.644   10.224   16.680   7.8417 3.963554 12.88528 
1 1 1   17   13   20 o   21.490   9.4709   11.293   9.3290   35.445   19.386   4.0136   10.642   25.007   11.916   18.433   8.7962 6.574203 14.81120 
1 1 1   17   13   21 o   15.124   7.2172  -0.9135   7.1652  -7.7755   18.989   0.2257   7.7371   17.637   8.9434   15.887   7.5588 1.749471 11.70984 
1 1 1   17   13   22 o   14.094   6.8835  -4.0615   7.5157 -11.2493   18.934  -2.7173   8.1884   16.956   8.6311   14.924   7.2660 2.031421 11.28230 
1 1 1   17   13   23 o   17.743   8.1488   5.6182   7.7682   21.082   19.905   2.8399   8.4372   20.261   10.123   16.677   7.9224 3.584595 12.85445 
1 1 1   17   13   24 o   30.349   9.9072   23.696   8.1366   28.362   20.159   22.788   8.8932   20.641   10.293   27.691   10.265 -7.050634 14.53662 
1 1 1   17   14    0 o   47.590   10.586   32.530   10.361   32.530   10.361   32.530   10.361   47.590   10.586   47.590   10.586 0.000000 0.000000 
1 1 1   17   14    1 o   16.288   7.5504   0.7561   6.8952   1.7286   9.8529  -0.1773   9.6527   18.132   8.5984   17.400   8.3236 0.7319450 11.96723 
1 1 1   17   14    2 o   16.244   7.5517   0.5985   6.9731   3.1353   9.4984  -2.3668   10.269   18.505   8.6717   16.996   8.2427 1.509298 11.96410 
1 1 1   17   14    3 o   18.467   8.3518   4.3373   7.7679   0.3538   9.5292   12.227   13.411   17.462   8.3303   21.989   10.304 -4.527121 13.25044 
1 1 1   17   14    4 o   16.685   7.8385   0.5986   7.8433   1.2818   9.4599  -0.9038   14.029   17.701   8.4031   18.558   9.1328 -0.8571854 12.41050 
1 1 1   17   14    5 o   24.623   9.2161   13.027   7.2026   9.2441   10.050   17.021   10.328   20.953   9.4857   24.998   10.464 -4.045753 14.12325 
1 1 1   17   14    6 o   16.323   7.5856   1.0930   7.0256  -9.3051   9.7665   12.244   10.114   14.783   7.3372   22.266   9.8345 -7.482884 12.26993 
1 1 1   17   14    7 o   16.538   7.6370   1.7747   6.9542   5.6920   9.5112  -2.7250   10.194   19.123   8.8658   16.536   8.0629 2.586956 11.98385 
1 1 1   17   14    8 o   14.924   7.4557 -10.8830   10.785  -1.9997   16.287 -17.8204   14.393   18.366   9.1730   15.592   7.8935 2.773261 12.10166 
1 1 1   17   14    9 o   17.112   8.0938   1.8574   8.6211  -4.0096   16.855   3.9362   10.033   18.023   9.0488   18.274   8.6687 -0.2508183 12.53106 
1 1 1   17   14   10 o   20.235   8.9863   8.9970   8.5573   25.506   17.007   3.4002   9.9022   23.334   11.131   17.915   8.5311 5.419155 14.02394 
1 1 1   17   14   11 o   21.502   9.3249   11.688   8.7334   20.583   17.470   8.7244   10.084   21.716   10.582   19.722   9.1384 1.994236 13.98137 
1 1 1   17   14   12 o   15.594   7.5111  -0.7863   8.1748 -16.2065   16.261   4.4287   9.4567   15.921   8.0940   17.843   8.4505 -1.922090 11.70147 
1 1 1   17   14   13 o   17.004   8.0533   3.1334   8.5887   18.164   17.560  -1.5931   9.8470   20.557   10.136   15.939   7.8046 4.618124 12.79265 
1 1 1   17   14   14 o   14.720   7.3043  -5.6997   9.6572   0.0000   0.0000  -5.6997   9.6572  ?   ?    14.720   7.3043 0.000000 7.304304 
1 1 1   17   14   15 o   23.249   9.7089   16.586   8.8622   39.522   18.327   9.5867   10.125   23.699   11.372   19.047   8.9343 4.652622 14.46169 
1 1 1   17   14   16 o   19.679   8.5065   9.7078   7.2202   41.261   18.266   3.8649   7.8604   23.529   11.307   16.552   7.7980 6.976381 13.73500 
1 1 1   17   14   17 o   17.851   8.1169   7.1907   7.4581   11.631   18.101   6.2828   8.1851   18.109   9.1292   17.365   8.1089 0.7448578 12.21054 
1 1 1   17   14   18 o   14.900   7.1619   1.0076   7.3392   4.7556   17.966   0.2569   8.0407   16.992   8.6250   14.903   7.2429 2.088764 11.26276 
1 1 1   17   14   19 o   16.472   7.7564   5.3899   7.7584 -15.7455   17.984   10.223   8.5999   14.925   7.6594   18.423   8.5020 -3.497827 11.44338 
1 1 1   17   14   20 o   17.192   8.0276   7.7995   8.0182   22.651   18.548   4.3864   8.8920   18.175   9.1723   15.910   7.7050 2.265338 11.97903 
1 1 1   17   15    0 o   28.367   13.766   17.568   10.756   17.568   10.756   17.568   10.756   28.367   13.766   28.367   13.766 0.000000 0.000000 
1 1 1   17   15    1 o   22.313   9.0518   15.061   7.4148   23.230   10.564   7.1279   10.410   23.143   10.142   17.040   8.2721 6.103653 13.08770 
1 1 1   17   15    2 o   17.060   7.8341   6.6103   7.1760   15.783   10.090  -2.7781   10.208   20.069   9.2429   14.661   7.3132 5.407496 11.78623 
1 1 1   17   15    3 o   14.736   7.0909   1.2572   7.2416   0.5692   10.243   1.9447   10.239   15.337   7.5950   15.647   7.7198 -0.3099928 10.82955 
1 1 1   17   15    4 o   16.764   7.7555   6.2139   7.2213   2.4533   10.178   10.026   10.247   15.703   7.7376   17.770   8.5205 -2.066895 11.50956 
1 1 1   17   15    5 o   16.406   7.6182   5.5915   7.0629   5.3808   9.9168   5.8085   10.062   16.357   7.9704   16.475   8.0284 -0.1189003 11.31297 
1 1 1   17   15    6 o   24.615   9.2802   18.188   7.3291   9.9234   10.245   26.853   10.489   17.540   8.4386   24.597   10.433 -7.056829 13.41891 
1 1 1   17   15    7 o   13.865   6.7650  -0.6335   7.2103   5.9151   10.078  -7.5015   10.320   16.298   7.9624   13.599   6.8603 2.699505 10.51014 
1 1 1   17   15    8 o   16.074   7.6940   5.5576   8.2750  -2.9932   9.9893   24.259   14.773   14.184   7.0994   19.181   9.4259 -4.996337 11.80033 
1 1 1   17   15    9 o   14.020   6.9258  -0.9526   8.3328   6.9284   10.155 -17.1964   14.579   16.288   7.9648   13.603   6.9753 2.684602 10.58738 
1 1 1   17   15   10 o   13.772   6.9253  -4.2502   10.068  -4.2502   10.068   0.0000   0.0000   13.772   6.9253  ?   ?  0.000000 6.925290 
1 1 1   17   15   11 f   14.246   6.9009   1.7906   7.1420   7.6449   10.276  -3.6791   9.9331   16.119   7.9090   13.714   6.8937 2.405096 10.49166 
1 1 1   17   15   12 f   13.126   6.4758  -1.5183   7.2043  -1.5120   10.013  -1.5250   10.374   13.983   7.0142   14.058   7.0636 -0.7435417E-01 9.954553 
1 1 1   17   15   13 o   16.467   7.6618   8.1491   7.2019   6.6743   10.162   9.6375   10.208   15.497   7.6539   16.207   7.9379 -0.7100172 11.02692 
1 1 1   17   15   14 o   16.798   8.2086   13.510   10.733   0.0000   0.0000   13.510   10.733  ?   ?    16.798   8.2086 0.000000 8.208599 
1 1 1   17   15   15 o   11.337   5.7885 -14.3024   9.0615 -17.5717   17.762 -13.1522   10.536   13.331   6.8750   12.081   6.1742 1.250686 9.240459 
1 1 1   17   15   16 o   13.469   6.7632  -0.1191   9.4276 -14.0520   18.232   4.9664   11.015   13.392   6.9086   14.488   7.2797 -1.096478 10.03608 
1 1 1   17   16    0 o   12.743   8.9933  -7.6505   10.815  -7.6505   10.815  -7.6505   10.815   12.743   8.9933   12.743   8.9933 0.000000 0.000000 
1 1 1   17   16    1 o   15.311   7.3431   10.534   7.6201   15.110   10.590   5.6198   10.973   15.221   7.5691   13.542   6.8596 1.679010 10.21497 
1 1 1   17   16    2 o   12.551   6.2594   1.0671   7.4660 -15.7790   10.516   18.186   10.601   11.069   5.6892   15.845   7.8245 -4.776070 9.674119 
1 1 1   17   16    3 o   16.208   7.6756   13.412   7.7996   11.928   11.260   14.780   10.814   14.389   7.2467   14.998   7.4884 -0.6092281 10.42068 
1 1 1   17   16    4 o   10.780   5.4811  -7.9937   7.4761 -10.7946   10.656  -5.2787   10.491   11.509   5.9059   12.040   6.1542 -0.5308161 8.529613 
1 1 1   17   16    5 o   12.808   6.3869   2.5638   7.7618   9.9698   11.097  -4.5301   10.861   13.982   7.0605   12.138   6.2089 1.843311 9.402229 
1 1 1   17   16    6 o   11.183   5.6683  -5.2439   7.5722  -2.4311   10.657  -8.1115   10.761   12.279   6.2703   11.697   5.9975 0.5820189 8.676770 
1 1 1   17   16    7 o   13.611   6.7152   6.4441   7.7491   6.9764   10.868   5.8936   11.052   13.390   6.7874   13.234   6.7223 0.1562080 9.552909 
1 1 1   17   16    8 o   12.408   6.2251   1.6903   7.9037   4.1088   10.839  -1.0561   11.550   12.908   6.5668   12.360   6.3285 0.5483589 9.119908 
1 1 1   18    0    0 o   16.736   11.809 -22.2299   18.623 -22.2299   18.623 -22.2299   18.623   16.736   11.809   16.736   11.809 0.000000 0.000000 
1 1 1   18    0    1 o   39.023   18.670   26.906   19.707   26.906   19.707   26.906   19.707   39.023   18.670   39.023   18.670 0.000000 0.000000 
1 1 1   18    0    2 o   24.949   15.627   4.4019   18.963   4.4019   18.963   4.4019   18.963   24.949   15.627   24.949   15.627 0.000000 0.000000 
1 1 1   18    0    3 o   27.245   14.860   12.500   13.532   12.500   13.532   12.500   13.532   27.245   14.860   27.245   14.860 0.000000 0.000000 
1 1 1   18    0    4 o   16.421   11.197  -7.8404   13.387  -7.8404   13.387  -7.8404   13.387   16.421   11.197   16.421   11.197 0.000000 0.000000 
1 1 1   18    0    5 o   89.774   7.3811   97.124   15.354   97.124   15.354   97.124   15.354   89.774   7.3811   89.774   7.3811 0.000000 0.000000 
1 1 1   18    0    6 o  124.325   5.8625  183.567   17.068  183.567   17.068  183.567   17.068  124.325   5.8625  124.325   5.8625 0.000000 0.000000 
1 1 1   18    0    7 o   97.039   7.0125  112.941   15.824  112.941   15.824  112.941   15.824   97.039   7.0125   97.039   7.0125 0.000000 0.000000 
1 1 1   18    0    8 o   64.131   10.293   52.320   14.337   52.320   14.337   52.320   14.337   64.131   10.293   64.131   10.293 0.000000 0.000000 
1 1 1   18    0    9 o   30.460   15.450   16.314   13.828   16.314   13.828   16.314   13.828   30.460   15.450   30.460   15.450 0.000000 0.000000 
1 1 1   18    0   10 f   93.843   6.9550  105.713   15.168  105.713   15.168  105.713   15.168   93.843   6.9550   93.843   6.9550 0.000000 0.000000 
1 1 1   18    0   11 o   18.581   12.048  -0.5388   12.514  -0.5388   12.514  -0.5388   12.514   18.581   12.048   18.581   12.048 0.000000 0.000000 
1 1 1   18    0   12 o   32.609   15.185   18.571   12.955   18.571   12.955   18.571   12.955   32.609   15.185   32.609   15.185 0.000000 0.000000 
1 1 1   18    0   13 o   31.947   16.685   17.904   16.432   17.904   16.432   17.904   16.432   31.947   16.685   31.947   16.685 0.000000 0.000000 
1 1 1   18    0   14 o   77.833   7.6913   73.713   13.774   73.713   13.774   73.713   13.774   77.833   7.6913   77.833   7.6913 0.000000 0.000000 
1 1 1   18    0   15 o   27.061   14.294   12.709   12.164   12.709   12.164   12.709   12.164   27.061   14.294   27.061   14.294 0.000000 0.000000 
1 1 1   18    0   16 o   57.085   10.303   42.225   12.503   42.225   12.503   42.225   12.503   57.085   10.303   57.085   10.303 0.000000 0.000000 
1 1 1   18    0   17 o   42.449   13.879   27.374   12.286   27.374   12.286   27.374   12.286   42.449   13.879   42.449   13.879 0.000000 0.000000 
1 1 1   18    0   18 o   22.619   14.876  -2.8525   20.071  -2.8525   20.071  -2.8525   20.071   22.619   14.876   22.619   14.876 0.000000 0.000000 
1 1 1   18    0   19 o   83.396   11.737   87.885   21.727   87.885   21.727   87.885   21.727   83.396   11.737   83.396   11.737 0.000000 0.000000 
1 1 1   18    0   20 o   17.531   11.414  -0.7178   11.388  -0.7178   11.388  -0.7178   11.388   17.531   11.414   17.531   11.414 0.000000 0.000000 
1 1 1   18    0   22 o   90.354   7.5993   99.142   15.898   99.142   15.898   99.142   15.898   90.354   7.5993   90.354   7.5993 0.000000 0.000000 
1 1 1   18    0   23 o   63.068   8.2131   49.786   11.620   49.786   11.620   49.786   11.620   63.068   8.2131   63.068   8.2131 0.000000 0.000000 
1 1 1   18    0   24 o   68.913   7.2603   58.470   11.477   58.470   11.477   58.470   11.477   68.913   7.2603   68.913   7.2603 0.000000 0.000000 
1 1 1   18    0   25 f   35.341   13.282   20.528   10.327   20.528   10.327   20.528   10.327   35.341   13.282   35.341   13.282 0.000000 0.000000 
1 1 1   18    0   26 o   40.571   12.569   25.080   10.509   25.080   10.509   25.080   10.509   40.571   12.569   40.571   12.569 0.000000 0.000000 
1 1 1   18    0   27 o   26.541   13.121   13.103   9.8462   13.103   9.8462   13.103   9.8462   26.541   13.121   26.541   13.121 0.000000 0.000000 
1 1 1   18    0   28 o   19.574   11.611   5.8625   9.2911   5.8625   9.2911   5.8625   9.2911   19.574   11.611   19.574   11.611 0.000000 0.000000 
1 1 1   18    0   29 o   60.660   7.2087   46.444   9.9090   46.444   9.9090   46.444   9.9090   60.660   7.2087   60.660   7.2087 0.000000 0.000000 
1 1 1   18    0   30 o   9.9860   7.1636 -12.1676   7.9766 -12.1676   7.9766 -12.1676   7.9766   9.9860   7.1636   9.9860   7.1636 0.000000 0.000000 
1 1 1   18    0   31 o   17.822   10.864   4.6384   8.5898   4.6384   8.5898   4.6384   8.5898   17.822   10.864   17.822   10.864 0.000000 0.000000 
1 1 1   18    0   32 o   37.347   11.005   21.765   8.4080   21.765   8.4080   21.765   8.4080   37.347   11.005   37.347   11.005 0.000000 0.000000 
1 1 1   18    0   33 o   27.117   11.570   13.790   7.5237   13.790   7.5237   13.790   7.5237   27.117   11.570   27.117   11.570 0.000000 0.000000 
1 1 1   18    0   34 o   40.596   9.3801   24.091   7.7994   24.091   7.7994   24.091   7.7994   40.596   9.3801   40.596   9.3801 0.000000 0.000000 
1 1 1   18    0   35 o   59.308   20.528   77.595   25.839   77.595   25.839   77.595   25.839   59.308   20.528   59.308   20.528 0.000000 0.000000 
1 1 1   18    0   36 o   18.064   12.765  -7.4840   22.021  -7.4840   22.021  -7.4840   22.021   18.064   12.765   18.064   12.765 0.000000 0.000000 
1 1 1   18    0   37 o   12.006   7.9097   0.3527   5.7141   0.3527   5.7141   0.3527   5.7141   12.006   7.9097   12.006   7.9097 0.000000 0.000000 
1 1 1   18    1    0 o  111.983   6.2360  149.360   16.320  149.360   16.320  149.360   16.320  111.983   6.2360  111.983   6.2360 0.000000 0.000000 
1 1 1   18    1    1 o   55.306   11.388   38.780   14.330   37.733   18.903   40.193   21.973   53.819   14.567   55.344   15.978 -1.525539 21.62149 
1 1 1   18    1    2 o   25.517   11.350  -4.1016   13.701   6.7668   18.164 -18.4464   20.868   34.366   14.081   27.474   12.868 6.892153 19.07505 
1 1 1   18    1    3 o   27.438   10.639   6.1626   9.8156  -0.9891   13.644   13.835   14.132   26.867   11.653   35.900   12.999 -9.032717 17.45800 
1 1 1   18    1    4 o   23.594   9.9500   1.0986   9.4513  -4.5468   12.872   7.7021   13.922   24.467   10.933   31.792   12.568 -7.324903 16.65818 
1 1 1   18    1    5 o   77.308   5.7678   71.487   10.419   73.476   14.431   69.321   15.059   77.818   7.9926   75.371   8.6455 2.447281 11.77395 
1 1 1   18    1    6 o   87.573   5.3237   91.420   10.921   91.764   15.021   91.033   15.907   87.229   7.3856   86.735   7.8778 0.4939346 10.79846 
1 1 1   18    1    7 o   46.534   9.3167   27.073   9.8483   23.078   13.509   31.605   14.388   42.734   12.583   49.653   12.360 -6.919815 17.63810 
1 1 1   18    1    8 o   68.749   6.3890   56.830   10.220   58.068   13.992   55.413   14.963   68.851   8.8383   66.943   9.7858 1.907372 13.18629 
1 1 1   18    1    9 f   70.018   6.2951   58.892   10.263   59.111   14.302   58.659   14.737   69.442   8.9592   69.067   9.3024 0.3750839 12.91518 
1 1 1   18    1   10 o   46.172   9.1195   26.606   9.5590   35.680   13.512   17.514   13.525   53.080   11.169   38.326   12.786 14.75425 16.97710 
1 1 1   18    1   11 o   54.703   7.6313   36.535   9.5579   28.399   13.272   45.300   13.775   47.145   11.946   60.321   10.057 -13.17638 15.61577 
1 1 1   18    1   12 o   92.130   4.7835  100.910   10.337   96.276   14.264  106.036   15.002   89.514   6.8216   93.963   6.8300 -4.449371 9.653113 
1 1 1   18    1   13 o   30.860   11.707   8.8020   11.710   14.667   15.283   0.4617   18.224   37.040   13.502   31.530   13.572 5.509737 19.14421 
1 1 1   18    1   14 o   86.053   4.9660   88.172   10.015   92.161   13.880   83.840   14.466   87.551   6.7889   83.296   7.4576 4.254227 10.08486 
1 1 1   18    1   15 o   67.105   6.0526   54.102   9.4569   53.059   13.060   55.252   13.712   65.759   8.6475   67.044   8.9103 -1.284645 12.41660 
1 1 1   18    1   16 o   63.293   6.1931   48.248   9.1078   28.284   12.526   70.641   13.266   47.008   11.432   76.348   7.4785 -29.34021 13.66063 
1 1 1   18    1   17 o   41.754   9.1998   21.968   8.7972   26.245   11.968   16.942   12.975   45.257   11.277   37.507   12.523 7.750477 16.85215 
1 1 1   18    1   18 o  100.828   4.2994  120.560   10.203  119.124   14.008  122.183   14.891   99.695   5.9978  100.877   6.3032 -1.181778 8.700815 
1 1 1   18    1   19 o   46.545   12.770   28.277   14.412   36.725   21.604   21.503   19.345   52.360   16.028   42.541   15.234 9.819599 22.11262 
1 1 1   18    1   20 o   22.898   10.163  -2.8504   10.928 -10.5859   22.089  -0.3439   12.574   30.206   13.824   25.850   11.200 4.355864 17.79187 
1 1 1   18    1   22 o   29.760   10.493   10.131   9.1451   8.2970   11.583   13.167   14.902   29.872   11.564   35.034   13.227 -5.161594 17.56952 
1 1 1   18    1   23 o   27.920   9.5285   9.2075   7.5130   20.948   9.9572  -6.3117   11.448   39.992   10.459   21.718   9.9442 18.27432 14.43200 
1 1 1   18    1   24 o   30.180   9.2845   11.545   7.2386   13.756   9.6199   8.6587   10.990   32.954   10.773   29.420   11.298 3.533661 15.61142 
1 1 1   18    1   25 o   31.831   9.1040   13.146   7.1644   8.4191   9.5494   19.233   10.836   28.147   10.597   37.882   11.299 -9.735456 15.49033 
1 1 1   18    1   26 o   52.795   6.2232   34.468   7.5844   28.211   10.074   42.657   11.524   46.217   9.5754   57.540   8.7880 -11.32309 12.99681 
1 1 1   18    1   27 o   25.375   9.2248   7.3666   7.1271   4.6304   9.4561   10.965   10.844   24.910   10.178   30.365   11.320 -5.455698 15.22229 
1 1 1   18    1   28 o   39.129   7.8400   20.006   6.9688   18.666   9.1744   21.835   10.714   36.743   10.231   39.318   11.095 -2.575329 15.09188 
1 1 1   18    1   29 o   21.220   8.4201   3.9692   6.2700  -1.0752   8.1556   11.260   9.8049   19.717   8.7637   29.573   10.809 -9.856062 13.91560 
1 1 1   18    1   30 o   25.300   8.5730   8.2806   6.0813   5.6219   7.8047   12.389   9.7024   23.707   9.3982   30.144   10.789 -6.437908 14.30826 
1 1 1   18    1   31 o   15.911   7.1615  -1.6348   5.6322  -1.5163   7.1444  -1.8293   9.1545   17.987   8.0834   20.050   9.0673 -2.063568 12.14733 
1 1 1   18    1   32 o   15.737   7.0154  -0.9499   5.2657   0.1511   6.5613  -2.9422   8.8263   18.169   7.9768   19.005   8.7129 -0.8364887 11.81283 
1 1 1   18    1   33 o   11.732   5.6985  -7.4491   4.9571 -10.4161   6.3221  -2.7138   7.9870   12.793   6.2617   18.062   8.2834 -5.269613 10.38381 
1 1 1   18    1   34 o   23.859   7.9029   7.7985   5.1705   12.569   6.6877   0.7092   8.1523   29.300   8.9074   19.861   8.7980 9.438953 12.51987 
1 1 1   18    1   35 o   23.866   7.8177   7.9399   5.0648   3.6002   6.2981   15.884   8.5213   19.985   8.2515   31.715   10.120 -11.72978 13.05745 
1 1 1   18    1   36 o   24.655   11.511   1.4705   16.483  -8.7617   25.110   9.2188   21.851   25.412   12.447   28.291   13.224 -2.878408 18.16059 
1 1 1   18    1   37 o   21.688   8.6543   5.8316   6.6581   33.121   25.170   3.7784   6.9040   34.026   15.240   20.207   8.5119 13.81919 17.45634 
1 1 1   18    2    1 o   55.535   13.839   40.061   18.024   40.061   18.024   0.0000   0.0000   55.535   13.839  ?   ?  0.000000 13.83932 
1 1 1   18    2    2 o   24.031   10.680  -3.6565   12.111 -18.6779   17.010   11.785   17.246   23.905   11.325   36.379   14.103 -12.47392 18.08755 
1 1 1   18    2    3 o   46.967   11.529   28.145   12.650   39.790   17.474   15.321   18.337   55.425   13.516   38.994   14.684 16.43023 19.95738 
1 1 1   18    2    4 o   67.245   8.4590   55.285   13.092   54.746   18.144   55.870   18.910   65.670   12.187   66.206   12.595 -0.5362167 17.52627 
1 1 1   18    2    5 o   44.219   11.848   24.930   12.581   13.625   17.021   38.545   18.679   37.315   14.124   54.386   14.375 -17.07129 20.15261 
1 1 1   18    2    6 o   54.242   10.635   37.054   13.092   24.268   17.967   51.530   19.116   44.432   14.732   63.295   13.257 -18.86267 19.81872 
1 1 1   18    2    7 o  108.163   5.8703  139.662   14.889  144.319   20.405  134.359   21.774  109.308   7.9863  105.128   8.8829 4.179749 11.94523 
1 1 1   18    2    8 o   26.128   11.111   0.8812   11.949   18.381   16.062 -20.8007   17.879   39.878   13.917   24.183   11.501 15.69520 18.05446 
1 1 1   18    2    9 o   21.704   9.9507  -7.5070   11.514  -2.5710   15.177 -14.1988   17.672   27.615   12.128   25.813   12.007 1.801794 17.06629 
1 1 1   18    2   10 o   60.057   8.9345   44.446   12.245   53.985   16.546   32.897   18.206   65.589   11.115   50.419   14.540 15.16962 18.30187 
1 1 1   18    2   11 f   39.136   11.686   19.167   11.588   12.003   15.128   29.335   18.024   35.235   13.321   47.890   14.637 -12.65481 19.79119 
1 1 1   18    2   12 o   86.945   6.5290   90.747   13.263   85.407   17.463   98.028   20.390   83.588   9.0191   89.302   9.8658 -5.713707 13.36700 
1 1 1   18    2   13 o   52.339   12.781   35.343   15.608   35.343   15.608   0.0000   0.0000   52.339   12.781  ?   ?  0.000000 12.78070 
1 1 1   18    2   14 f   77.849   5.8113   72.574   10.571   63.477   15.815   79.921   14.213   71.689   9.6151   81.262   7.5164 -9.573158 12.20432 
1 1 1   18    2   15 o   57.011   7.8381   39.800   10.239   51.976   15.257   29.821   13.812   64.451   10.413   48.123   12.183 16.32837 16.02615 
1 1 1   18    2   16 o   33.893   10.591   14.098   9.3781  -6.7307   13.620   32.876   12.932   24.262   11.008   50.742   11.134 -26.47968 15.65667 
1 1 1   18    2   17 o   44.832   9.1818   25.292   9.3626   7.3424   13.296   42.943   13.186   30.909   12.263   58.516   9.9285 -27.60701 15.77805 
1 1 1   18    2   18 f   34.607   10.266   15.023   8.9644   19.713   12.533   10.110   12.828   39.486   12.228   32.296   12.253 7.189842 17.31067 
1 1 1   18    2   19 o   49.335   14.761   32.392   18.473   0.0000   0.0000   32.392   18.473  ?   ?    49.335   14.761 0.000000 14.76080 
1 1 1   18    2   20 o   45.341   15.351   26.637   19.498   0.0000   0.0000   26.637   19.498  ?   ?    45.341   15.351 0.000000 15.35078 
1 1 1   18    2   22 o   87.668   5.5575   92.612   11.408   91.447   14.067   94.849   19.499   86.542   6.9650   86.708   9.7220 -0.1662903 11.95944 
1 1 1   18    2   23 o   59.978   6.2777   43.980   8.7308   31.270   11.562   60.845   13.318   48.884   10.370   69.771   8.2710 -20.88740 13.26440 
1 1 1   18    2   24 o   45.479   7.7755   26.155   8.0241   27.806   10.639   23.976   12.221   45.950   10.111   42.058   11.842 3.892246 15.57170 
1 1 1   18    2   25 o   38.338   11.925   19.960   11.904   0.0000   0.0000   19.960   11.904  ?   ?    38.338   11.925 0.000000 11.92491 
1 1 1   18    2   26 o   35.034   9.0337   16.258   7.4972   16.543   9.7523   15.846   11.723   35.027   10.777   34.597   11.900 0.4299393 16.05447 
1 1 1   18    2   27 o   23.323   9.0936   5.1553   7.2016   0.9109   9.1624   12.016   11.649   22.186   9.5863   31.307   11.720 -9.121622 15.14122 
1 1 1   18    2   28 o   25.817   8.9521   8.3081   6.6409   7.5824   8.0806   9.8181   11.656   25.858   9.7454   29.425   11.542 -3.567026 15.10618 
1 1 1   18    2   29 o   30.461   8.7100   12.619   6.5585   7.5002   7.9768   23.301   11.522   25.495   9.6648   39.669   11.604 -14.17361 15.10200 
1 1 1   18    2   30 o   41.268   6.6845   22.060   6.2706   19.924   7.6625   26.391   10.910   38.000   8.7483   42.287   10.895 -4.286461 13.97239 
1 1 1   18    2   31 o   42.128   6.2756   22.909   6.0326   19.979   7.1947   29.845   11.070   38.107   8.2600   44.805   10.653 -6.698284 13.48052 
1 1 1   18    2   32 o   12.236   5.9054  -6.9032   5.1118  -7.1464   5.8946  -6.1657   10.265   13.376   6.4266   19.044   8.9533 -5.668077 11.02106 
1 1 1   18    2   33 o   30.676   10.794   14.548   9.6725   14.526   25.856   14.552   10.430   32.137   14.799   30.597   11.154 1.540049 18.53159 
1 1 1   18    2   34 o   25.685   10.139   8.8725   9.0488 -16.7276   25.925   12.424   9.6562   25.241   12.420   28.534   10.673 -3.293665 16.37579 
1 1 1   18    2   35 o   17.210   8.0934  -4.7910   8.3985 -32.4244   24.898  -1.2431   8.9214   22.285   11.161   19.258   8.8031 3.026888 14.21525 
1 1 1   18    2   36 o   21.784   9.7517   2.4506   10.289 -18.3597   25.196   6.6155   11.272   23.733   11.780   24.352   10.577 -0.6186466 15.83234 
1 1 1   18    2   37 o   21.865   8.5196   6.3245   6.3180 -23.0342   24.578   8.4017   6.5377   22.437   11.216   23.902   8.8129 -1.465147 14.26393 
1 1 1   18    3    1 o   33.119   12.209   11.225   12.547  -3.6694   17.661   26.406   17.829   29.362   12.981   45.788   14.641 -16.42672 19.56676 
1 1 1   18    3    2 o   59.617   9.5078   44.104   12.893   52.806   18.415   35.735   18.058   64.258   12.626   52.376   14.263 11.88253 19.04872 
1 1 1   18    3    3 o   29.708   11.645   6.9984   11.858   5.4393   16.257   8.7715   17.336   32.262   13.282   34.760   13.932 -2.498127 19.24829 
1 1 1   18    3    4 o   30.686   11.877   8.0398   12.217   3.3349   16.966   13.106   17.605   31.782   13.363   37.297   14.306 -5.515741 19.57604 
1 1 1   18    3    5 o   58.721   9.6052   42.850   12.816   41.414   17.529   44.500   18.787   56.547   13.379   58.499   13.858 -1.952236 19.26221 
1 1 1   18    3    6 o   43.226   12.108   23.799   12.810   25.275   17.684   22.168   18.583   44.994   14.601   43.195   14.975 1.799397 20.91554 
1 1 1   18    3    7 o   49.777   11.092   31.497   12.662   45.638   17.163   14.605   18.758   59.650   12.619   38.773   14.791 20.87711 19.44252 
1 1 1   18    3    8 o   22.111   10.135  -7.6727   11.936  -8.8902   15.958  -6.1267   17.983   25.876   11.807   28.723   12.872 -2.846666 17.46727 
1 1 1   18    3    9 o   64.887   8.5751   51.627   12.775   64.225   16.714   33.923   19.813   71.962   10.150   51.098   15.287 20.86427 18.34934 
1 1 1   18    3   10 o   56.792   9.1848   39.983   11.858   38.105   15.542   42.601   18.345   54.450   12.404   57.214   13.786 -2.763676 18.54463 
1 1 1   18    3   11 f   29.741   11.330   8.0414   10.995   21.267   14.089 -12.5570   17.584   41.282   12.995   26.182   12.109 15.10014 17.76237 
1 1 1   18    3   12 o   48.570   10.253   29.820   11.352   26.822   14.455   34.645   18.339   45.684   12.885   51.502   14.509 -5.817280 19.40459 
1 1 1   18    3   13 o   30.166   12.265   5.4838   13.650   5.4838   13.650   0.0000   0.0000   30.166   12.265  ?   ?  0.000000 12.26543 
1 1 1   18    3   14 o   26.367   10.811   3.5155   10.718   10.038   13.336  -8.3811   18.011   32.712   12.474   27.860   12.647 4.852345 17.76340 
1 1 1   18    3   15 o   33.184   11.368   12.776   10.695   11.023   13.220   16.097   18.194   33.256   12.478   39.100   14.645 -5.844715 19.24041 
1 1 1   18    3   16 o   27.587   10.860   5.9302   10.354   2.3949   12.933   12.240   17.278   27.725   11.663   36.338   14.108 -8.612947 18.30486 
1 1 1   18    3   17 o   64.106   7.6044   50.272   11.250   40.118   14.143   67.768   18.565   55.974   11.127   73.158   11.133 -17.18401 15.74008 
1 1 1   18    3   18 o   29.803   11.018   9.1680   10.231   9.6102   12.411   8.2302   18.074   31.570   12.034   34.472   14.076 -2.902563 18.51923 
1 1 1   18    3   19 o   34.482   11.136   14.754   10.296   11.020   12.619   22.189   17.806   32.568   12.197   42.125   14.656 -9.557430 19.06726 
1 1 1   18    3   20 o   67.006   8.5967   55.915   13.245   55.915   13.245   0.0000   0.0000   67.006   8.5967  ?   ?  0.000000 8.596674 
1 1 1   18    3   22 o   20.584   9.2003  -2.7713   9.1211   1.5541   10.425 -16.8911   18.835   24.389   10.375   25.296   11.964 -0.9061298 15.83622 
1 1 1   18    3   23 o   28.486   10.283   9.2506   8.8343   11.442   10.169   2.5077   17.838   31.023   11.051   30.703   13.321 0.3204460 17.30848 
1 1 1   18    3   24 o   48.386   8.0000   29.807   8.7925   32.495   9.9788   20.476   18.593   50.210   8.7627   39.603   14.810 10.60643 17.20845 
1 1 1   18    3   25 o   22.020   9.1207   2.6785   7.7303   6.1445   8.6676 -10.7976   17.091   25.490   9.9658   24.957   11.675 0.5330811 15.35011 
1 1 1   18    3   26 o   33.916   9.6162   15.506   8.0291   15.147   8.9176   17.041   18.452   33.463   10.307   36.612   14.471 -3.148224 17.76617 
1 1 1   18    3   27 o   28.530   9.3002   10.688   7.1712   14.713   8.7001   2.1596   12.665   32.764   10.195   25.716   11.191 7.048254 15.13870 
1 1 1   18    3   28 o   43.132   7.1790   24.117   7.0319   26.205   8.4534   19.427   12.670   44.278   8.4191   36.237   12.374 8.041435 14.96635 
1 1 1   18    3   29 o   33.025   8.2762   14.884   6.4203   8.2165   7.5547   32.218   12.181   25.719   9.4750   46.665   11.227 -20.94546 14.69109 
1 1 1   18    3   30 o   22.559   10.249  -1.4787   11.859   0.0000   0.0000  -1.4787   11.859  ?   ?    22.559   10.249 0.000000 10.24898 
1 1 1   18    3   31 o   34.395   12.161   19.130   12.291   0.0000   0.0000   19.130   12.291  ?   ?    34.395   12.161 0.000000 12.16097 
1 1 1   18    3   32 o   32.521   12.077   17.321   12.320   0.0000   0.0000   17.321   12.320  ?   ?    32.521   12.077 0.000000 12.07670 
1 1 1   18    3   33 o   34.315   10.183   18.427   8.8184   0.0000   0.0000   18.427   8.8184  ?   ?    34.315   10.183 0.000000 10.18307 
1 1 1   18    3   34 o   27.447   10.107   11.494   8.5950   0.0000   0.0000   11.494   8.5950  ?   ?    27.447   10.107 0.000000 10.10708 
1 1 1   18    3   35 o   24.983   9.8687   8.8970   8.5773   0.0000   0.0000   8.8970   8.5773  ?   ?    24.983   9.8687 0.000000 9.868722 
1 1 1   18    3   36 o   23.886   9.7148   7.8725   8.5663   0.0000   0.0000   7.8725   8.5663  ?   ?    23.886   9.7148 0.000000 9.714822 
1 1 1   18    3   37 o   19.048   9.1350  -6.1082   11.792   0.0000   0.0000  -6.1082   11.792  ?   ?    19.048   9.1350 0.000000 9.134956 
1 1 1   18    4    0 o   43.167   15.485   29.344   14.386   29.344   14.386   29.344   14.386   43.167   15.485   43.167   15.485 0.000000 0.000000 
1 1 1   18    4    1 f   32.200   11.834   10.672   11.775   30.220   22.484   3.2844   13.822   48.995   16.485   29.117   12.139 19.87872 20.47239 
1 1 1   18    4    2 o   45.506   12.752   26.601   14.205  -7.8298   22.098   50.846   18.544   31.469   14.172   62.828   12.970 -31.35959 19.21144 
1 1 1   18    4    3 o   49.011   9.6193   30.145   10.700   21.417   13.129   47.412   18.466   41.211   12.470   60.494   13.329 -19.28370 18.25243 
1 1 1   18    4    4 o   28.495   10.657   7.8004   9.6265   8.6758   13.215   6.8106   14.052   31.795   12.340   31.273   12.540 0.5214043 17.59335 
1 1 1   18    4    5 o   59.148   7.2834   42.564   9.9253   49.837   13.679   34.477   14.423   63.420   9.4526   51.800   12.056 11.62035 15.32010 
1 1 1   18    4    6 o   45.805   9.3817   26.349   9.7742   31.434   13.513   20.770   14.155   49.501   11.770   40.880   13.043 8.621536 17.56857 
1 1 1   18    4    7 o   52.987   8.1722   34.583   9.8641   26.037   13.405   44.676   14.567   45.033   12.300   59.530   10.794 -14.49781 16.36450 
1 1 1   18    4    8 o   30.391   11.073   9.5991   10.278   18.398   15.433   2.5871   13.778   39.505   13.650   28.689   12.052 10.81524 18.20892 
1 1 1   18    4    9 o   50.797   9.1986   32.213   10.593   46.486   15.768   20.472   14.301   60.479   11.497   40.652   13.125 19.82757 17.44802 
1 1 1   18    4   10 o   58.050   7.7524   41.236   10.327   45.362   15.415   37.875   13.911   59.747   11.377   54.533   11.213 5.214275 15.97392 
1 1 1   18    4   11 o   26.409   10.544   4.7842   9.8872   11.356   14.966  -0.3058   13.171   34.568   13.206   26.624   11.499 7.944181 17.51057 
1 1 1   18    4   12 o   53.973   8.1319   35.912   10.010   31.272   14.814   39.811   13.578   49.063   12.722   56.062   10.680 -6.998505 16.61080 
1 1 1   18    4   13 o   42.117   11.458   22.756   11.661   29.199   13.834   6.9382   21.674   47.459   12.288   36.436   15.197 11.02319 19.54291 
1 1 1   18    4   14 o   53.548   8.0369   35.392   9.8166   21.101   13.658   50.664   14.119   40.819   12.786   63.673   9.7301 -22.85359 16.06707 
1 1 1   18    4   15 o   68.117   6.4484   56.112   10.215   52.247   14.330   60.106   14.566   64.620   9.7230   69.631   9.1059 -5.011421 13.32117 
1 1 1   18    4   16 f   89.563   5.2092   95.967   10.934  102.617   15.492   89.367   15.433   91.950   7.2161   85.572   7.7467 6.378166 10.58694 
1 1 1   18    4   17 o   26.952   10.244   6.8185   8.9768   11.715   12.122   0.8721   13.358   32.806   12.015   27.128   11.647 5.678175 16.73357 
1 1 1   18    4   18 o   50.551   8.2096   31.942   9.4328   28.720   13.032   35.489   13.671   46.678   11.843   52.093   11.461 -5.414734 16.48072 
1 1 1   18    4   19 o   47.532   9.9031   29.125   10.720   28.630   12.164   30.848   22.682   46.654   11.216   47.725   16.545 -1.070686 19.98796 
1 1 1   18    4   20 o   55.444   8.4785   38.709   10.713   42.829   12.227   25.101   22.222   58.029   9.2639   44.067   16.248 13.96127 18.70334 
1 1 1   18    4   21 f   31.237   12.581   8.2905   14.211   0.0000   0.0000   8.2905   14.211  ?   ?    31.237   12.581 0.000000 12.58062 
1 1 1   18    4   22 o   49.915   12.031   34.079   13.969   0.0000   0.0000   34.079   13.969  ?   ?    49.915   12.031 0.000000 12.03126 
1 1 1   18    4   23 o   35.345   12.759   15.929   13.601   0.0000   0.0000   15.929   13.601  ?   ?    35.345   12.759 0.000000 12.75948 
1 1 1   18    4   24 o   63.970   6.0771   50.490   9.0401   49.861   10.434   52.386   18.106   63.013   7.1621   60.516   13.092 2.497303 14.92324 
1 1 1   18    4   25 o   39.890   8.8342   21.167   8.0755   26.627   9.1435   1.8025   17.218   44.780   8.9876   28.954   12.808 15.82616 15.64677 
1 1 1   18    4   26 o   39.053   8.6601   20.451   7.7516   18.718   8.7266   26.934   16.876   36.765   9.8751   41.571   14.279 -4.805870 17.36121 
1 1 1   18    4   27 o   15.373   7.2877  -7.0170   7.0668  -6.9672   7.7420  -7.2655   17.302   16.310   7.7006   25.146   11.758 -8.835907 14.05525 
1 1 1   18    4   28 o   43.172   14.795   32.525   18.113   0.0000   0.0000   32.525   18.113  ?   ?    43.172   14.795 0.000000 14.79452 
1 1 1   18    4   29 o   35.674   14.155   21.237   17.721   0.0000   0.0000   21.237   17.721  ?   ?    35.674   14.155 0.000000 14.15541 
1 1 1   18    4   30 o   23.086   11.017  -9.2422   16.700   0.0000   0.0000  -9.2422   16.700  ?   ?    23.086   11.017 0.000000 11.01713 
1 1 1   18    4   31 o   23.435   9.9999   4.6719   9.7384   0.0000   0.0000   4.6719   9.7384  ?   ?    23.435   9.9999 0.000000 9.999936 
1 1 1   18    4   32 o   26.379   10.756   9.3300   10.533   0.0000   0.0000   9.3300   10.533  ?   ?    26.379   10.756 0.000000 10.75558 
1 1 1   18    4   33 o   20.899   9.4615   0.4878   9.9996   0.0000   0.0000   0.4878   9.9996  ?   ?    20.899   9.4615 0.000000 9.461514 
1 1 1   18    4   34 o   20.701   9.4515   0.2355   10.244   0.0000   0.0000   0.2355   10.244  ?   ?    20.701   9.4515 0.000000 9.451477 
1 1 1   18    4   35 o   21.095   9.6210   1.2925   10.580   0.0000   0.0000   1.2925   10.580  ?   ?    21.095   9.6210 0.000000 9.621033 
1 1 1   18    4   36 o   25.417   10.758   10.290   11.114   0.0000   0.0000   10.290   11.114  ?   ?    25.417   10.758 0.000000 10.75801 
1 1 1   18    5    0 o   24.067   14.062   8.3162   13.268   8.3162   13.268   8.3162   13.268   24.067   14.062   24.067   14.062 0.000000 0.000000 
1 1 1   18    5    1 o   41.374   9.7838   21.706   9.3779   8.0988   13.303   35.150   13.223   31.412   12.328   52.501   11.050 -21.08946 16.55518 
1 1 1   18    5    2 o   38.836   11.613   19.026   11.436  -2.4590   22.537   26.476   13.272   33.461   14.735   45.312   12.181 -11.85107 19.11824 
1 1 1   18    5    3 o   24.640   10.626  -0.2794   11.212   22.106   23.017  -7.2439   12.839   44.408   16.504   23.217   10.592 21.19097 19.61062 
1 1 1   18    5    4 o   88.417   5.6834   93.565   11.765   80.459   14.767  116.340   19.466   81.347   7.8086   97.658   8.5552 -16.31121 11.58294 
1 1 1   18    5    5 o   22.380   9.8341  -1.9562   9.9920  -2.8381   12.477  -0.3790   16.685   24.700   10.915   29.727   12.891 -5.027428 16.89121 
1 1 1   18    5    6 o   73.937   5.7295   65.571   9.8928   66.123   13.998   65.021   13.983   73.527   8.2298   72.881   8.2994 0.6464539 11.68807 
1 1 1   18    5    7 o   18.982   8.7187  -6.0369   8.8951 -10.9889   12.386  -0.7634   12.782   21.315   9.9608   25.982   11.275 -4.667801 15.04441 
1 1 1   18    5    8 o   41.311   9.8785   21.698   9.4754   35.466   13.129   6.7307   13.689   52.716   10.940   30.819   12.370 21.89702 16.51368 
1 1 1   18    5    9 o   73.927   5.7721   65.613   9.9637   73.958   13.845   56.647   14.350   77.959   7.6438   67.591   9.2641 10.36778 12.01046 
1 1 1   18    5   10 o   46.939   8.7284   27.573   9.2881   36.748   12.834   17.482   13.459   53.771   10.517   37.946   12.754 15.82500 16.53145 
1 1 1   18    5   11 o   78.133   5.3811   73.114   9.8355   70.819   13.187   75.991   14.765   76.290   7.4388   78.829   8.0717 -2.538284 10.97672 
1 1 1   18    5   12 o   24.338   9.8127   3.7184   8.6556   0.2647   11.594   8.0674   13.010   25.222   10.841   31.014   12.185 -5.791851 16.30917 
1 1 1   18    5   13 o   38.966   10.635   19.487   10.026   15.537   11.452   32.451   20.748   35.611   11.760   49.372   15.795 -13.76088 19.69166 
1 1 1   18    5   14 o   92.725   4.5906  102.294   10.019  103.444   13.608  100.933   14.804   92.608   6.2804   91.226   6.9468 1.382103 9.364923 
1 1 1   18    5   15 o   85.450   4.7641   87.274   9.5436   85.365   12.590   89.853   14.633   83.984   6.4176   85.828   7.3134 -1.843918 9.729922 
1 1 1   18    5   16 o   68.945   5.5726   57.329   8.9656   50.863   11.605   66.902   14.120   64.145   7.8506   73.485   8.3098 -9.339333 11.43169 
1 1 1   18    5   17 o   28.463   10.193   9.0525   8.6615   17.104   11.414  -1.8793   13.300   36.562   11.717   25.564   11.285 10.99786 16.26770 
1 1 1   18    5   18 o   24.661   10.258   2.8871   9.8379  -0.3102   11.194   13.734   20.619   24.176   10.521   37.697   15.164 -13.52103 18.45617 
1 1 1   18    5   19 o   64.108   6.6996   50.530   9.9596   47.712   11.221   60.993   21.623   61.769   7.8990   66.012   14.328 -4.243004 16.36114 
1 1 1   18    5   20 o   78.474   5.1027   74.378   9.3736   79.903   12.018   65.797   14.978   80.781   6.3725   71.846   9.0590 8.934494 11.07585 
1 1 1   18    5   21 o   43.950   11.233   26.358   11.664   24.126   23.521   27.087   13.432   42.371   16.458   44.053   12.420 -1.681923 20.61839 
1 1 1   18    5   22 o   67.705   5.3464   55.900   8.4504   62.380   10.691   45.109   13.796   70.985   6.4698   57.988   10.494 12.99764 12.32839 
1 1 1   18    5   23 o   57.995   5.8936   41.586   7.9332   38.630   9.9255   46.815   13.201   54.846   7.9181   59.239   9.8110 -4.392822 12.60761 
1 1 1   18    5   24 o   22.534   10.354  -5.0732   12.561   0.0000   0.0000  -5.0732   12.561  ?   ?    22.534   10.354 0.000000 10.35399 
1 1 1   18    5   25 o   20.545   9.6903  -9.1651   12.201   0.0000   0.0000  -9.1651   12.201  ?   ?    20.545   9.6903 0.000000 9.690261 
1 1 1   18    5   26 o   40.737   14.312   27.615   17.001   0.0000   0.0000   27.615   17.001  ?   ?    40.737   14.312 0.000000 14.31238 
1 1 1   18    5   27 o   28.686   12.599   6.4771   16.381   0.0000   0.0000   6.4771   16.381  ?   ?    28.686   12.599 0.000000 12.59883 
1 1 1   18    5   28 o   32.933   10.309   16.241   8.8808   0.0000   0.0000   16.241   8.8808  ?   ?    32.933   10.309 0.000000 10.30921 
1 1 1   18    5   29 o   20.307   9.0757   0.0770   8.8739   0.0000   0.0000   0.0770   8.8739  ?   ?    20.307   9.0757 0.000000 9.075743 
1 1 1   18    5   30 o   17.671   8.2888  -4.9034   8.7129   0.0000   0.0000  -4.9034   8.7129  ?   ?    17.671   8.2888 0.000000 8.288828 
1 1 1   18    5   31 o   40.795   10.107   26.091   9.6545   0.0000   0.0000   26.091   9.6545  ?   ?    40.795   10.107 0.000000 10.10678 
1 1 1   18    5   32 o   47.698   9.0354   34.045   9.7722   0.0000   0.0000   34.045   9.7722  ?   ?    47.698   9.0354 0.000000 9.035378 
1 1 1   18    5   33 o   23.209   9.8855   6.3112   9.4852   0.0000   0.0000   6.3112   9.4852  ?   ?    23.209   9.8855 0.000000 9.885519 
1 1 1   18    5   34 o   22.577   9.7841   5.7168   9.6007   0.0000   0.0000   5.7168   9.6007  ?   ?    22.577   9.7841 0.000000 9.784070 
1 1 1   18    5   35 o   40.822   10.275   28.694   9.8651   0.0000   0.0000   28.694   9.8651  ?   ?    40.822   10.275 0.000000 10.27488 
1 1 1   18    6    0 o   21.102   12.978   4.3201   12.503   4.3201   12.503   4.3201   12.503   21.102   12.978   21.102   12.978 0.000000 0.000000 
1 1 1   18    6    1 o   71.052   5.8262   60.722   9.6576   75.670   13.672   45.837   13.644   78.862   7.4544   60.365   9.9495 18.49734 12.43226 
1 1 1   18    6    2 o   29.677   10.518   9.7405   9.1999   4.5379   12.964   15.018   13.057   28.873   11.871   35.874   12.546 -7.000570 17.27203 
1 1 1   18    6    3 o   31.087   10.448   11.403   9.0321   26.216   12.414  -5.2612   13.166   44.975   11.638   24.270   10.934 20.70433 15.96850 
1 1 1   18    6    4 o   66.793   7.5820   54.542   11.708   86.155   23.549   44.162   13.494   81.823   12.635   59.169   10.049 22.65382 16.14406 
1 1 1   18    6    5 o   34.009   12.588   12.262   13.362   25.001   21.745   4.5328   16.938   45.163   16.153   31.961   13.391 13.20226 20.98164 
1 1 1   18    6    6 o   67.492   6.8507   55.334   10.732   69.835   13.598   31.387   17.475   75.590   7.7529   48.650   14.308 26.94033 16.27332 
1 1 1   18    6    7 o   86.180   5.7039   89.161   11.504   71.859   13.940  126.115   20.372   76.637   7.8383  101.369   8.6204 -24.73280 11.65119 
1 1 1   18    6    8 o   25.728   10.229   4.8453   9.2697   7.4002   12.659   1.8914   13.612   30.272   11.979   27.922   11.866 2.350180 16.86145 
1 1 1   18    6    9 o   94.606   4.6867  106.524   10.436  110.616   14.591  102.240   14.932   95.699   6.5168   91.822   6.9608 3.876930 9.535238 
1 1 1   18    6   10 o   82.500   5.1014   81.508   9.8573   80.944   13.498   82.152   14.429   81.560   7.1023   81.993   7.5622 -0.4333267 10.37447 
1 1 1   18    6   11 o   67.822   5.9782   55.612   9.4454   58.868   12.665   51.531   14.179   69.121   7.9281   63.893   9.7361 5.227966 12.55573 
1 1 1   18    6   12 f  101.890   4.2896  123.491   10.287  115.296   13.861  133.539   15.349   97.761   6.0538  105.163   6.2289 -7.402237 8.686056 
1 1 1   18    6   13 o   47.511   9.1965   28.775   9.9124   20.290   11.236   58.559   21.052   39.408   11.440   65.668   14.045 -26.26041 18.11441 
1 1 1   18    6   14 o  104.517   4.2059  130.065   10.346  146.804   14.049  110.229   15.294  110.626   5.3958   95.074   6.8811 15.55163 8.744354 
1 1 1   18    6   15 o   94.088   4.7734  106.128   10.536  108.910   15.252  103.588   14.572   94.381   6.9139   92.106   6.7694 2.274963 9.676047 
1 1 1   18    6   16 f   53.283   7.4376   35.404   9.0733   25.186   12.325   47.493   13.406   43.240   11.787   60.779   9.6969 -17.53921 15.26338 
1 1 1   18    6   17 o   21.238   9.2464  -0.3966   8.6539  -0.7711   9.6459   1.1485   19.592   22.150   9.6996   31.285   13.758 -9.134449 16.83368 
1 1 1   18    6   18 o   41.438   9.2419   22.509   8.7843   26.938   9.8700   5.6340   19.265   45.279   9.5613   32.605   13.993 12.67395 16.94744 
1 1 1   18    6   19 o   20.686   8.8224   0.9696   7.5729  -4.8708   9.5087   11.099   12.523   19.801   9.0650   31.495   12.069 -11.69411 15.09392 
1 1 1   18    6   20 o   34.027   9.3491   15.442   7.7181   10.796   9.6938   23.486   12.756   29.789   10.769   40.756   12.282 -10.96690 16.33490 
1 1 1   18    6   21 o   36.051   11.616   18.115   11.207   8.9243   22.671   21.087   12.893   34.373   14.965   38.409   12.468 -4.036488 19.47844 
1 1 1   18    6   22 o   34.448   11.676   16.591   11.281   38.797   24.116   10.371   12.764   47.238   16.999   30.323   12.019 16.91461 20.81876 
1 1 1   18    6   23 o   22.640   10.037  -0.1972   10.632 -30.8567   22.843   8.2827   12.013   23.805   11.703   28.332   11.512 -4.526880 16.41569 
1 1 1   18    6   24 o   17.936   8.6152 -11.6322   10.579 -43.8281   22.532  -2.5281   11.981   21.434   10.718   22.537   10.263 -1.102972 14.83951 
1 1 1   18    6   25 o   35.683   9.5482   18.255   8.1768   45.283   24.822   14.965   8.6601   46.577   17.172   32.100   10.198 14.47694 19.97204 
1 1 1   18    6   26 o   29.334   9.9846   12.432   8.2493   21.829   23.691   11.136   8.8000   35.381   15.351   28.177   10.249 7.204117 18.45838 
1 1 1   18    6   27 o   37.052   9.5726   20.381   8.4075   20.552   23.928   20.357   8.9800   33.963   15.058   36.590   10.097 -2.626942 18.12968 
1 1 1   18    6   28 o   26.668   11.718   7.4091   14.184  -2.1487   25.192   11.845   17.162   27.560   13.252   29.328   12.888 -1.768900 18.48586 
1 1 1   18    6   29 o   20.937   9.4383   0.7307   9.8282  -0.8053   26.190   0.9825   10.603   27.392   13.255   21.602   9.7648 5.789452 16.46382 
1 1 1   18    6   30 o   43.924   9.1047   29.139   9.1035 -19.7725   25.659   36.182   9.7369   23.754   11.807   49.593   8.6567 -25.83867 14.64067 
1 1 1   18    6   31 o   20.594   9.1079   2.5596   8.7025 -24.7973   26.376   5.9016   9.2187   22.899   11.472   22.822   9.7338 0.7675934E-01 15.04501 
1 1 1   18    6   32 o   33.250   10.239   19.104   8.8004   30.157   27.151   17.807   9.3026   31.281   14.660   31.580   10.604 -0.2988377 18.09259 
1 1 1   18    6   33 o   18.742   8.6113  -0.1379   8.6872 -16.5451   26.869   1.7774   9.1803   22.953   11.511   19.975   9.0525 2.977915 14.64379 
1 1 1   18    6   34 o   44.216   9.8299   33.133   9.9650   0.0000   0.0000   33.133   9.9650  ?   ?    44.216   9.8299 0.000000 9.829897 
1 1 1   18    7    0 o   37.529   15.008   23.331   12.856   23.331   12.856   23.331   12.856   37.529   15.008   37.529   15.008 0.000000 0.000000 
1 1 1   18    7    1 o   15.498   7.5211 -13.9391   8.5860 -15.1553   12.296 -12.7818   11.994   19.717   9.4216   20.108   9.5213 -0.3907433 13.39490 
1 1 1   18    7    2 o   88.712   4.8127   94.108   10.011   93.732   13.996   94.501   14.326   87.838   6.8234   88.143   6.9620 -0.3051834 9.748253 
1 1 1   18    7    3 o   45.833   8.6023   26.513   8.9389   41.454   12.634   11.537   12.649   57.133   9.7448   32.855   12.230 24.27879 15.63740 
1 1 1   18    7    4 o   35.047   10.172   15.711   8.8852   5.2036   12.241   27.412   12.918   28.421   11.592   45.572   11.911 -17.15145 16.62038 
1 1 1   18    7    5 o   37.057   10.006   17.706   8.9319   22.851   12.193   11.747   13.122   41.713   11.858   33.215   12.438 8.497955 17.18476 
1 1 1   18    7    6 o   32.523   11.584   12.209   11.172   27.764   22.828   7.3105   12.810   46.143   16.545   30.090   12.005 16.05288 20.44199 
1 1 1   18    7    7 o   61.458   10.099   48.267   14.100   0.0000   0.0000   48.267   14.100  ?   ?    61.458   10.099 0.000000 10.09860 
1 1 1   18    7    8 o   84.217   5.5892   85.503   11.016   82.546   13.410   91.639   19.318   82.189   6.9987   85.174   9.8159 -2.984734 12.05539 
1 1 1   18    7    9 o   79.561   5.7123   76.493   10.626   68.454   12.952   93.040   18.582   74.545   7.4831   86.018   9.3277 -11.47330 11.95839 
1 1 1   18    7   10 o   73.489   5.4742   65.231   9.4008   66.380   12.859   63.912   13.778   73.302   7.5619   71.555   8.3370 1.747360 11.25557 
1 1 1   18    7   11 o   98.806   4.3184  116.482   10.043  126.517   13.683  104.763   14.786  102.307   5.7051   92.530   6.8377 9.776924 8.905199 
1 1 1   18    7   12 o   37.347   9.6080   18.237   8.4942   20.647   11.154   14.910   13.106   39.346   11.391   34.952   12.536 4.394463 16.93833 
1 1 1   18    7   13 o   57.282   7.5492   41.034   9.9301   35.770   11.389   57.717   20.276   52.512   9.5675   64.227   13.823 -11.71530 16.81071 
1 1 1   18    7   14 o   21.684   9.2583   0.9704   8.3566   6.4591   11.448  -5.2896   12.226   28.021   11.289   22.701   10.349 5.319319 15.31526 
1 1 1   18    7   15 o   44.758   9.7691   26.541   10.002   28.520   11.684   21.111   19.351   45.846   10.974   39.971   15.077 5.875099 18.64798 
1 1 1   18    7   16 o   49.350   8.0231   31.188   8.9990   25.482   10.161   51.948   19.380   43.535   10.110   59.719   14.027 -16.18365 17.29047 
1 1 1   18    7   17 o   37.814   8.9061   18.971   7.7959   13.991   9.8355   27.388   12.786   32.549   10.903   43.955   12.015 -11.40633 16.22502 
1 1 1   18    7   18 o   37.082   11.348   19.250   10.829   24.656   22.817   17.678   12.303   41.000   16.128   35.708   12.194 5.291546 20.21831 
1 1 1   18    7   19 o   85.887   5.8739   91.240   11.803   94.572   24.157   90.196   13.527   80.200   13.261   84.664   6.8469 -4.464088 14.92412 
1 1 1   18    7   20 o   54.881   8.8435   40.228   11.035   28.527   22.637   43.875   12.639   41.447   16.133   56.590   9.8464 -15.14301 18.90030 
1 1 1   18    7   21 o   17.077   8.2578 -12.9733   10.117 -10.5920   21.855 -13.6229   11.414   26.899   12.770   18.273   8.8203 8.626501 15.52040 
1 1 1   18    7   22 f   26.042   9.6317   8.5583   7.8207   25.852   23.266   6.3553   8.3039   38.412   15.860   24.446   9.6932 13.96632 18.58726 
1 1 1   18    7   23 o   18.157   8.2984  -2.7464   7.9232   34.106   23.281  -7.5741   8.4263   40.991   16.238   16.671   7.9191 24.31954 18.06569 
1 1 1   18    7   24 o   35.053   9.5746   18.135   8.1228   11.203   24.663   18.979   8.6028   31.667   14.535   35.629   9.9021 -3.961548 17.58751 
1 1 1   18    7   25 o   19.221   8.5607   0.1045   7.8224  -0.4606   24.771   0.1671   8.2443   28.107   13.415   19.662   8.7704 8.445778 16.02726 
1 1 1   18    7   26 o   34.697   9.6204   18.520   8.1302   26.103   25.691   17.676   8.5707   34.018   15.304   33.493   10.062 0.5248260 18.31569 
1 1 1   18    7   27 f   21.828   9.1837   4.7392   8.0210 -41.6583   24.033   10.555   8.5089   20.693   10.443   26.424   9.9902 -5.731073 14.45170 
1 1 1   18    7   28 o   21.217   9.1131   4.0214   8.1835   5.3209   24.784   3.8624   8.6698   27.202   13.097   21.418   9.2898 5.783901 16.05682 
1 1 1   18    7   29 o   34.183   9.9226   19.484   8.4537   20.647   25.397   19.339   8.9649   29.713   14.004   33.533   10.335 -3.820654 17.40470 
1 1 1   18    7   30 o   21.605   9.3015   5.1497   8.5631 -10.8104   25.745   7.1350   9.0800   23.632   11.760   23.040   9.7365 0.5920658 15.26736 
1 1 1   18    7   31 o   21.036   9.5937   2.8521   10.519  -1.7042   25.913   3.7510   11.510   24.284   12.035   21.842   9.9900 2.441811 15.64122 
1 1 1   18    7   32 o   25.465   10.622   12.161   10.591   76.254   27.158   0.6656   11.501   41.423   17.121   20.315   9.5272 21.10777 19.59357 
1 1 1   18    7   33 o   22.240   9.9650   6.9801   10.771   6.1903   25.789   7.1470   11.855   24.021   11.922   22.526   10.239 1.494709 15.71536 
1 1 1   18    8    0 o   17.747   11.585  -1.0284   11.846  -1.0284   11.846  -1.0284   11.846   17.747   11.585   17.747   11.585 0.000000 0.000000 
1 1 1   18    8    1 o   66.157   5.8214   53.235   8.9722   45.024   12.581   61.732   12.799   59.315   9.3191   70.385   7.8600 -11.06947 12.19119 
1 1 1   18    8    2 o   25.829   9.9429   6.2940   8.5247   14.065   12.019  -1.5721   12.092   33.939   12.023   24.339   10.752 9.599678 16.12917 
1 1 1   18    8    3 o   63.769   6.1056   49.672   9.0519   49.925   12.648   49.407   12.960   62.741   8.8077   62.257   9.1146 0.4841576 12.67483 
1 1 1   18    8    4 o   56.005   7.0412   38.908   9.0764   65.738   12.844   12.149   12.828   72.717   7.6178   32.821   12.296 39.89611 14.46478 
1 1 1   18    8    5 o   45.942   8.3358   26.934   8.6818   9.5658   11.941   46.408   12.645   30.532   11.764   60.179   9.2212 -29.64682 14.94708 
1 1 1   18    8    6 o   25.296   9.9151   5.6535   8.5962  -0.5595   11.695   12.955   12.678   24.347   10.670   33.218   12.268 -8.870520 16.25904 
1 1 1   18    8    7 o   35.626   9.8363   16.729   8.5191   17.819   11.740   15.518   12.382   36.672   11.897   34.950   12.218 1.722145 17.05301 
1 1 1   18    8    8 o   34.458   10.032   15.658   8.6302   28.259   11.973   2.0339   12.450   45.649   11.223   26.249   11.256 19.39972 15.89537 
1 1 1   18    8    9 o   38.404   11.169   19.974   10.702   4.7400   23.288   24.053   12.050   34.315   15.048   41.828   11.753 -7.512890 19.09343 
1 1 1   18    8   10 o   25.127   11.028  -0.0931   12.531   6.5632   20.731  -3.9254   15.731   33.512   14.450   26.228   11.871 7.284279 18.70119 
1 1 1   18    8   11 o   77.633   5.5087   73.503   10.000   61.149   12.024  101.225   18.011   69.771   7.4366   88.958   8.7141 -19.18700 11.45595 
1 1 1   18    8   12 o   58.527   7.6903   43.530   10.337   49.159   13.183   34.544   16.657   61.157   9.4642   48.267   13.904 12.89017 16.81977 
1 1 1   18    8   13 o   28.582   10.689   9.4706   9.6856   0.9832   11.571   29.342   17.705   24.526   10.685   44.003   14.626 -19.47652 18.11314 
1 1 1   18    8   14 o   43.100   8.8749   24.710   8.7031   17.598   9.8837   49.257   18.363   35.616   10.829   57.287   13.786 -21.67097 17.53013 
1 1 1   18    8   15 o   27.816   11.795   5.3231   13.397   21.180   22.316  -3.6128   16.752   38.692   15.701   26.372   12.058 12.31983 19.79697 
1 1 1   18    8   16 o   71.246   6.7050   64.136   11.111   66.756   23.150   63.352   12.666   63.885   15.544   69.963   7.8257 -6.077999 17.40289 
1 1 1   18    8   17 o   52.011   9.0963   36.695   10.730   36.346   22.208   36.802   12.255   45.005   16.296   50.943   10.567 -5.937843 19.42210 
1 1 1   18    8   18 o   30.980   11.150   13.394   10.377   33.480   21.896   7.5749   11.785   42.753   16.056   27.402   11.298 15.35071 19.63220 
1 1 1   18    8   19 o   18.362   8.2977  -1.9136   7.6499 -25.0080   21.225   1.5342   8.2011   23.129   11.352   20.933   9.0571 2.196024 14.52250 
1 1 1   18    8   20 o   72.913   5.3101   66.597   9.0503   25.364   23.421   73.835   9.8125   36.909   15.619   76.644   5.4755 -39.73565 16.55126 
1 1 1   18    8   21 o   30.532   9.8544   13.858   8.0628   21.443   22.860   12.780   8.6165   34.516   15.028   29.399   10.197 5.116735 18.16079 
1 1 1   18    8   22 o   19.567   8.6262   0.8684   7.7457   13.530   23.348  -0.6976   8.2107   31.144   14.238   19.146   8.6293 11.99825 16.64923 
1 1 1   18    8   23 o   18.845   8.4509  -0.1000   7.7641 -19.7096   23.148   2.3857   8.2415   23.426   11.567   20.691   9.0154 2.735104 14.66512 
1 1 1   18    8   24 o   16.739   7.8313  -3.8980   7.6924 -33.5657   23.484  -0.3322   8.1415   21.305   10.695   18.883   8.5441 2.422388 13.68848 
1 1 1   18    8   25 o   41.257   8.7864   25.712   8.2707   23.602   24.147   25.993   8.8032   31.278   14.366   40.849   9.3571 -9.570824 17.14451 
1 1 1   18    8   26 o   30.687   9.9590   15.947   8.2265   28.647   24.899   14.390   8.7160   31.570   14.533   28.925   10.239 2.645695 17.77740 
1 1 1   18    8   27 f   33.336   9.9502   19.110   8.4017   21.078   25.004   18.860   8.9204   28.834   13.680   32.556   10.350 -3.722790 17.15463 
1 1 1   18    8   28 o   20.603   9.0402   4.1055   8.4169 -35.0297   24.578   9.3048   8.9586   20.131   10.205   24.065   9.8777 -3.933128 14.20231 
1 1 1   18    8   29 f   17.316   8.0990  -1.7546   8.2167 -48.8213   24.873   4.0110   8.7054   18.739   9.5701   20.408   9.0633 -1.668339 13.18067 
1 1 1   18    8   30 o   11.821   5.9739 -20.5853   8.0267 -37.1524   24.323 -18.5606   8.5030   19.127   9.7409   12.672   6.3711 6.455372 11.63939 
1 1 1   18    8   31 o   24.985   10.352   12.822   9.9643   19.762   25.226   11.539   10.846   25.244   12.387   24.066   10.414 1.178152 16.18351 
1 1 1   18    8   32 o   15.420   7.4858  -6.0796   8.5271 -69.1978   24.912   2.2969   9.0753   16.578   8.5296   18.852   8.7121 -2.274349 12.19236 
1 1 1   18    9    0 o   19.423   12.102   3.2019   11.228   3.2019   11.228   3.2019   11.228   19.423   12.102   19.423   12.102 0.000000 0.000000 
1 1 1   18    9    1 o   23.838   9.4917   4.8780   7.9929  -3.5293   11.138   13.805   11.477   22.034   9.9796   32.744   11.733 -10.71060 15.40283 
1 1 1   18    9    2 o   16.566   7.8055  -7.3648   7.8809  -5.2935   11.087  -9.4803   11.205   21.229   9.7444   19.779   9.3158 1.449743 13.48102 
1 1 1   18    9    3 o   87.113   4.4656   91.606   9.1253   89.216   12.816   94.065   12.996   84.811   6.4690   87.157   6.3798 -2.345840 9.085645 
1 1 1   18    9    4 o   32.023   9.6310   13.709   7.8493   21.024   10.869   5.7355   11.348   38.784   11.249   26.985   11.101 11.79937 15.80455 
1 1 1   18    9    5 o   29.095   9.8675   10.864   8.0566   9.2448   11.163   12.625   11.640   29.109   11.329   31.742   11.748 -2.632627 16.32107 
1 1 1   18    9    6 o   22.997   9.3750   3.9128   8.0009   10.153   11.155  -2.6980   11.482   29.682   11.387   22.610   10.196 7.071815 15.28469 
1 1 1   18    9    7 o   23.253   9.3712   4.4369   7.8909   3.9995   10.916   4.9155   11.419   25.462   10.713   26.373   11.018 -0.9104576 15.36761 
1 1 1   18    9    8 o   21.617   9.0723   2.3915   7.7965   5.7941   10.523  -1.7493   11.609   26.202   10.725   23.037   10.332 3.165197 14.89185 
1 1 1   18    9    9 o   23.840   9.3505   5.5670   7.6488  -1.4009   10.473   13.531   11.197   22.057   9.8588   31.912   11.568 -9.854536 15.19948 
1 1 1   18    9   10 o   41.342   8.8278   23.058   8.3286   21.312   11.875   24.748   11.684   38.111   11.920   41.168   11.575 -3.056717 16.61513 
1 1 1   18    9   11 o   31.624   13.427   9.9778   17.401   0.0000   0.0000   9.9778   17.401  ?   ?    31.624   13.427 0.000000 13.42747 
1 1 1   18    9   12 o   46.600   12.304   33.039   13.695   18.818   20.987   43.585   18.073   36.166   15.008   51.539   14.362 -15.37305 20.77311 
1 1 1   18    9   13 f   27.865   13.003  -4.0138   20.990  -4.0138   20.990   0.0000   0.0000   27.865   13.003  ?   ?  0.000000 13.00324 
1 1 1   18    9   14 o   26.295   11.229   5.5082   12.297   17.650   20.945  -0.8787   15.191   34.733   14.739   25.301   11.535 9.431837 18.71586 
1 1 1   18    9   15 o   24.961   10.968   3.1125   12.426  -1.3285   21.382   5.3771   15.269   28.115   13.122   27.538   12.127 0.5773888 17.86749 
1 1 1   18    9   16 o   29.141   9.7518   12.240   7.8676 -24.5881   21.956   17.665   8.4272   23.178   11.410   34.539   9.8723 -11.36105 15.08790 
1 1 1   18    9   17 o   27.580   9.7698   10.880   7.9365   17.239   21.999   9.9281   8.5095   32.869   14.512   26.807   10.021 6.061804 17.63529 
1 1 1   18    9   18 o   23.330   9.4378   6.1391   8.0361   7.9887   22.193   5.8600   8.6211   29.359   13.587   23.447   9.6647 5.911598 16.67389 
1 1 1   18    9   19 o   28.848   9.7503   12.764   7.8661   34.755   22.225   9.6147   8.4105   37.928   15.562   25.962   9.9043 11.96604 18.44633 
1 1 1   18    9   20 f   40.051   8.8864   23.958   8.1579   44.481   22.474   20.843   8.7550   41.046   16.048   36.159   9.9667 4.887390 18.89067 
1 1 1   18    9   21 o   22.058   9.1370   5.6063   7.7588   20.529   21.763   3.4334   8.3044   30.745   13.935   20.935   9.0860 9.810762 16.63565 
1 1 1   18    9   22 o   26.583   9.6818   11.444   7.8560   5.2500   22.537   12.301   8.3817   26.141   12.561   27.238   9.9883 -1.096592 16.04845 
1 1 1   18    9   23 o   24.414   9.5451   9.3418   7.9513   0.4681   22.591   10.596   8.4949   24.622   12.005   25.421   9.8862 -0.7989559 15.55186 
1 1 1   18    9   24 f   31.317   9.8599   17.223   8.1105  -4.2498   23.317   20.179   8.6506   23.464   11.590   33.743   10.102 -10.27876 15.37476 
1 1 1   18    9   25 o   27.979   9.9319   14.309   8.2060   20.053   23.952   13.545   8.7347   27.207   13.041   27.021   10.142 0.1864071 16.52027 
1 1 1   18    9   26 o   33.408   9.9388   20.461   8.3927 -18.8024   24.374   25.742   8.9393   20.961   10.570   37.975   9.8999 -17.01386 14.48229 
1 1 1   18    9   27 o   24.398   9.6393   11.064   8.1843   19.227   24.362   10.025   8.6894   25.496   12.439   23.531   9.7015 1.964233 15.77487 
1 1 1   18    9   28 o   20.224   8.8974   5.4609   8.1997   28.246   24.728   2.6461   8.6915   26.217   12.732   18.948   8.6717 7.268730 15.40483 
1 1 1   18    9   29 o   22.657   9.4111   9.8242   8.2640   17.662   25.348   8.8920   8.7416   23.700   11.773   21.993   9.4318 1.707113 15.08507 
1 1 1   18    9   30 o   19.236   8.6653   4.7772   8.2670   0.4838   25.448   5.2837   8.7411   21.083   10.652   19.618   8.8672 1.465132 13.86001 
1 1 1   18   10    0 o   19.705   12.082   4.3937   10.763   4.3937   10.763   4.3937   10.763   19.705   12.082   19.705   12.082 0.000000 0.000000 
1 1 1   18   10    1 o   33.890   9.4147   16.191   7.7785   10.589   10.829   22.162   11.180   28.901   11.184   38.338   11.486 -9.436922 16.03149 
1 1 1   18   10    2 o   40.593   8.6606   22.583   8.0222   27.518   11.293   17.556   11.398   43.080   11.076   34.297   11.736 8.783421 16.13745 
1 1 1   18   10    3 o   24.536   9.4186   6.9054   7.6353   18.873   10.738  -5.3336   10.859   35.489   11.364   20.314   9.4371 15.17513 14.77145 
1 1 1   18   10    4 o   51.423   6.8853   34.273   8.1242   36.438   11.254   31.917   11.740   50.844   9.7589   46.514   10.912 4.329720 14.63937 
1 1 1   18   10    5 o   25.416   9.4556   8.0447   7.5592  -2.8834   10.131   21.771   11.354   20.536   9.3849   37.631   11.637 -17.09448 14.94943 
1 1 1   18   10    6 o   23.665   9.2868   6.1087   7.5490   9.9071   10.204   1.5158   11.220   27.899   10.839   23.452   10.358 4.446405 14.99278 
1 1 1   18   10    7 o   38.524   11.590   23.120   11.366   0.0000   0.0000   23.120   11.366  ?   ?    38.524   11.590 0.000000 11.58988 
1 1 1   18   10    8 o   46.986   10.745   33.031   11.625   0.0000   0.0000   33.031   11.625  ?   ?    46.986   10.745 0.000000 10.74520 
1 1 1   18   10    9 o   26.581   11.455   6.3679   13.012  -5.6920   19.797   15.541   17.266   25.854   12.240   32.278   13.522 -6.423883 18.23836 
1 1 1   18   10   10 o   36.268   12.585   22.178   13.125  -2.1518   19.582   42.021   17.685   26.461   12.416   47.684   14.482 -21.22312 19.07630 
1 1 1   18   10   11 o   32.753   10.900   16.862   9.8320   23.449   19.636   14.658   11.359   35.191   14.553   30.712   11.558 4.478607 18.58439 
1 1 1   18   10   12 o   30.110   9.4955   13.574   7.5195   9.0727   19.840   14.329   8.1257   29.188   13.259   30.683   9.8917 -1.495420 16.54217 
1 1 1   18   10   13 o   19.860   8.9561  -0.2482   8.8594   6.5334   20.319  -1.8401   9.8445   28.110   13.006   19.972   9.1729 8.138435 15.91572 
1 1 1   18   10   14 o   14.955   7.1966  -7.9705   7.4618   6.8977   19.911 -10.3997   8.0483   27.655   12.824   14.849   7.2234 12.80579 14.71810 
1 1 1   18   10   15 o   18.707   8.3896   0.2014   7.6531  -3.6325   20.783   0.8029   8.2316   24.858   11.974   19.547   8.7383 5.311180 14.82380 
1 1 1   18   10   16 o   42.528   8.4489   26.764   8.1590   19.434   21.864   27.950   8.7943   30.369   13.843   42.884   8.9998 -12.51499 16.51119 
1 1 1   18   10   17 o   18.486   8.5223  -1.2765   8.6065   16.202   21.314  -4.6815   9.4075   28.738   13.305   17.798   8.4290 10.93940 15.75047 
1 1 1   18   10   18 o   35.784   10.169   22.009   8.9679   24.890   22.009   21.435   9.8201   30.438   13.880   34.266   10.856 -3.828142 17.62128 
1 1 1   18   10   19 o   48.905   8.7121   37.177   9.6606   44.804   22.006   35.357   10.752   36.521   15.279   45.394   10.300 -8.872784 18.42666 
1 1 1   18   10   20 f   17.399   8.0678  -1.1295   7.8802   49.455   21.758  -8.7665   8.4541   37.478   15.390   15.115   7.3641 22.36308 17.06089 
1 1 1   18   10   21 o   25.561   9.6641   11.808   7.9624   22.103   22.536   10.340   8.5114   27.208   12.932   24.250   9.7469 2.957853 16.19371 
1 1 1   18   10   22 o   25.459   9.7354   12.171   8.1382   17.335   23.587   11.474   8.6707   25.475   12.387   24.723   9.8727 0.7521782 15.83979 
1 1 1   18   10   23 o   19.932   8.7659   4.8622   7.9534  -1.4031   23.617   5.6637   8.4468   22.065   11.024   20.558   9.0375 1.507082 14.25523 
1 1 1   18   10   24 o   22.194   9.3336   8.8324   8.2795   31.682   23.542   5.6074   8.8445   26.754   12.851   20.340   9.0777 6.413908 15.73381 
1 1 1   18   10   25 o   44.821   8.3289   33.587   8.4630   40.306   24.547   32.681   9.0158   27.241   13.095   42.669   9.2445 -15.42726 16.02933 
1 1 1   18   10   26 o   20.070   8.8359   6.5376   8.0999  -3.4884   24.513   7.7664   8.5819   20.447   10.345   20.817   9.1316 -0.3705425 13.79899 
1 1 1   18   10   27 o   31.108   10.007   21.116   8.3195   18.848   24.207   21.420   8.8591   22.316   11.152   30.427   10.347 -8.111126 15.21252 
1 1 1   18   10   28 o   15.714   7.5677  -2.1785   8.2878  -5.1191   23.897  -1.7765   8.8362   19.252   9.7896   16.160   7.7902 3.091839 12.51095 
1 1 1   18   11    0 o   18.527   11.657   2.9527   10.688   2.9527   10.688   2.9527   10.688   18.527   11.657   18.527   11.657 0.000000 0.000000 
1 1 1   18   11    1 o   20.983   8.8105   3.9424   7.3590  -0.6987   10.468   8.4767   10.347   20.784   9.5138   25.512   10.558 -4.728296 14.21247 
1 1 1   18   11    2 o   37.392   8.7934   20.718   7.6090   9.0901   10.354   34.371   11.220   25.881   10.621   46.575   10.487 -20.69422 14.92585 
1 1 1   18   11    3 o   21.004   9.3389   1.7686   9.2686 -18.7868   19.505   7.7639   10.534   21.677   10.687   25.059   10.533 -3.381351 15.00506 
1 1 1   18   11    4 o   16.641   8.1053 -11.9461   10.222   0.0000   0.0000 -11.9461   10.222  ?   ?    16.641   8.1053 0.000000 8.105330 
1 1 1   18   11    5 o   29.076   11.242   14.125   10.936   0.0000   0.0000   14.125   10.936  ?   ?    29.076   11.242 0.000000 11.24216 
1 1 1   18   11    6 o   18.055   8.8686 -15.5676   13.033  -6.8547   20.430 -21.5466   16.924   23.983   11.630   19.542   9.6925 4.440149 15.13941 
1 1 1   18   11    7 o   21.588   10.129  -1.9608   13.026   9.8075   20.027 -10.5896   17.149   27.602   12.821   21.589   10.512 6.013363 16.57905 
1 1 1   18   11    8 o   46.285   7.5065   30.342   7.8975   39.109   21.031   28.903   8.5211   37.992   15.303   44.116   8.5149 -6.124035 17.51267 
1 1 1   18   11    9 o   19.962   8.6510   3.0101   7.5059   30.617   19.492  -1.7964   8.1331   34.398   14.384   17.872   8.2548 16.52605 16.58476 
1 1 1   18   11   10 o   46.907   7.5229   31.597   8.0249   39.218   19.812   30.101   8.7771   37.629   14.956   44.447   8.7014 -6.818146 17.30310 
1 1 1   18   11   11 f   34.807   9.2501   19.640   7.7075   45.337   19.822   15.062   8.3659   40.052   15.223   29.432   10.055 10.61972 18.24354 
1 1 1   18   11   12 o   47.212   7.4372   32.394   7.9908   41.643   19.774   30.589   8.7359   37.295   14.904   44.384   8.6734 -7.089291 17.24364 
1 1 1   18   11   13 o   20.116   9.0290   2.8502   8.8834  -4.2110   19.699   4.6529   9.9530   22.410   10.986   21.533   9.6185 0.8764839 14.60203 
1 1 1   18   11   14 o   35.265   9.3026   21.058   7.8328   15.232   20.005   22.112   8.5125   26.220   12.379   35.378   9.8563 -9.157864 15.82391 
1 1 1   18   11   15 o   40.270   8.4217   25.873   7.7256  -0.9088   19.659   30.765   8.4015   22.263   10.927   44.034   8.4130 -21.77171 13.79034 
1 1 1   18   11   16 o   14.367   6.9890  -7.3831   7.5343 -17.4984   20.061  -5.7220   8.1294   19.564   9.8295   15.478   7.4641 4.086627 12.34229 
1 1 1   18   11   17 o   17.196   7.9826  -0.1410   7.7473  -6.4510   19.933   0.9819   8.4084   20.677   10.299   18.140   8.3839 2.536676 13.27967 
1 1 1   18   11   18 o   13.200   6.6063 -15.3744   8.6405 -11.4540   20.148 -16.2580   9.5647   19.720   9.8999   13.832   6.9263 5.888340 12.08226 
1 1 1   18   11   19 o   18.595   8.3952   3.3642   7.8103   29.560   20.040  -1.3271   8.4808   26.827   12.579   16.864   7.9914 9.962866 14.90310 
1 1 1   18   11   20 o   38.258   9.1749   26.758   8.1551   43.473   21.602   23.980   8.8067   28.958   13.403   33.957   10.199 -4.998968 16.84220 
1 1 1   18   11   21 o   22.519   9.3083   10.553   8.0276   29.157   21.934   7.6758   8.6261   24.687   11.990   20.607   9.0932 4.079699 15.04792 
1 1 1   18   11   22 f   17.679   8.4161   1.1314   9.6205 -20.7166   21.799   6.4160   10.721   17.879   9.1157   19.853   9.2741 -1.973660 13.00409 
1 1 1   18   11   23 o   18.636   8.7134   4.6056   9.4976  -5.0685   22.021   6.8163   10.527   18.956   9.6144   19.625   9.1749 -0.6686153 13.28968 
1 1 1   18   11   24 o   25.483   9.8490   16.511   8.3907   27.002   23.271   14.944   8.9958   21.997   10.983   23.719   9.8329 -1.721733 14.74186 
1 1 1   18   11   25 o   16.180   7.7021   0.8683   8.0550 -15.9368   22.799   3.2652   8.6103   17.375   8.8959   17.296   8.1522 0.7954788E-01 12.06632 
1 1 1   18   11   26 o   15.572   7.5068  -0.3477   8.2028 -12.3509   23.784   1.2728   8.7390   17.363   8.9036   16.328   7.8394 1.035263 11.86295 
1 1 1   18   12    0 o   18.598   12.802  -8.4369   18.457  -8.4369   18.457  -8.4369   18.457   18.598   12.802   18.598   12.802 0.000000 0.000000 
1 1 1   18   12    1 o   20.369   10.091  -9.1320   18.159   0.0000   0.0000  -9.1320   18.159  ?   ?    20.369   10.091 0.000000 10.09116 
1 1 1   18   12    2 o   22.035   10.703   1.0259   17.489   0.0000   0.0000   1.0259   17.489  ?   ?    22.035   10.703 0.000000 10.70272 
1 1 1   18   12    3 o   24.436   10.928   11.538   12.889  -3.7232   18.883   24.852   17.636   21.395   10.542   28.700   12.813 -7.304407 16.59214 
1 1 1   18   12    4 o   18.982   8.6667   1.9896   8.6146  -0.4294   18.800   2.6325   9.6921   21.872   10.725   19.819   9.1024 2.052477 14.06693 
1 1 1   18   12    5 o   21.175   9.3017   6.1308   8.9328  -1.5442   19.026   8.3011   10.117   21.589   10.626   22.568   9.9068 -0.9793625 14.52804 
1 1 1   18   12    6 o   19.852   8.6140   4.8712   7.4607   19.824   19.848   2.4108   8.0511   25.943   12.274   18.721   8.4814 7.221903 14.91896 
1 1 1   18   12    7 o   23.942   9.3406   10.559   7.6016   30.282   20.278   7.3338   8.1996   28.360   13.077   21.515   9.1782 6.845198 15.97622 
1 1 1   18   12    8 o   22.322   9.0343   8.6818   7.3673  -4.7211   18.784   11.118   8.0090   20.506   10.177   24.115   9.5329 -3.609291 13.94458 
1 1 1   18   12    9 o   17.815   8.0757   2.0836   7.3115   23.180   18.941  -1.6101   7.9258   26.021   12.210   16.511   7.7943 9.510643 14.48612 
1 1 1   18   12   10 o   18.048   8.1288   2.7759   7.2721   10.113   18.818   1.4879   7.8846   22.613   11.011   17.721   8.1650 4.892179 13.70768 
1 1 1   18   12   11 o   18.940   8.3680   4.5161   7.3274   46.488   18.596  -3.1980   7.9724   33.449   14.023   15.727   7.5343 17.72141 15.91923 
1 1 1   18   12   12 o   21.677   8.9825   8.8650   7.5024   4.0932   18.433   9.8124   8.2135   20.856   10.302   22.209   9.3160 -1.353199 13.88983 
1 1 1   18   12   13 o   18.360   8.5500   2.8328   8.9990  -3.5399   19.177   4.6324   10.191   19.526   9.7821   19.431   9.0652 0.9500504E-01 13.33672 
1 1 1   18   12   14 f   21.691   9.0442   9.5553   7.6733   6.2180   18.959   10.209   8.3913   20.632   10.237   21.937   9.3198 -1.305328 13.84405 
1 1 1   18   12   15 o   24.705   9.4584   13.734   7.6874   27.764   19.522   11.159   8.3631   24.178   11.636   22.299   9.3794 1.878244 14.94570 
1 1 1   18   12   16 o   14.598   7.0885  -4.0889   7.6563   21.320   19.969  -8.4678   8.2898   22.300   10.959   13.841   6.8502 8.459286 12.92363 
1 1 1   18   12   17 o   15.452   7.3851  -1.0531   7.5640 -11.6559   19.623   0.7972   8.1974   17.607   8.9449   16.488   7.8259 1.118162 11.88512 
1 1 1   18   12   18 o   23.726   10.070   16.534   9.7811   21.777   20.591   15.007   11.115   21.301   10.586   22.116   9.9972 -0.8146229 14.56052 
1 1 1   18   12   19 o   20.471   8.8327   9.9043   7.7555 -13.0350   19.477   14.226   8.4546   16.885   8.6096   22.912   9.5183 -6.026968 12.83446 
1 1 1   18   12   20 o   21.542   9.0734   12.127   7.8433   27.999   20.277   9.3346   8.5054   21.227   10.542   19.568   8.8045 1.659061 13.73489 
1 1 1   18   12   21 o   22.232   9.2006   13.714   7.8564   2.4089   20.550   15.650   8.5023   17.733   9.0231   22.932   9.5373 -5.199005 13.12919 
1 1 1   18   12   22 o   24.404   9.5956   17.574   8.0742   19.978   20.670   17.141   8.7711   19.055   9.6244   23.117   9.6567 -4.061352 13.63379 
1 1 1   18   12   23 o   18.393   8.4413   9.0218   8.3146   9.3446   20.803   8.9604   9.0706   17.552   8.9452   18.189   8.5078 -0.6365356 12.34496 
1 1 1   18   13    0 o   16.221   10.615   0.9152   10.037   0.9152   10.037   0.9152   10.037   16.221   10.615   16.221   10.615 0.000000 0.000000 
1 1 1   18   13    1 o   16.074   7.7766  -1.4524   9.0007   8.4331   18.782  -4.3994   10.255   19.867   9.9115   15.872   7.8105 3.994985 12.61911 
1 1 1   18   13    2 o   16.765   8.1618  -0.9404   10.331 -21.2981   18.300   8.5828   12.516   16.335   8.3305   19.835   9.4858 -3.500238 12.62448 
1 1 1   18   13    3 f   20.825   9.5591   11.101   10.670   20.087   18.807   6.8353   12.957   21.634   10.632   19.309   9.3389 2.325693 14.15140 
1 1 1   18   13    4 o   17.554   8.3095   3.1117   9.1215   28.254   18.723  -4.7131   10.445   23.132   11.197   15.789   7.7910 7.342989 13.64112 
1 1 1   18   13    5 o   19.292   8.8482   7.5430   9.1169   5.7590   19.115   8.0683   10.373   19.207   9.6422   19.474   9.1055 -0.2675495 13.26205 
1 1 1   18   13    6 o   25.433   10.180   18.462   9.2420   19.512   18.501   18.113   10.668   21.177   10.434   23.793   10.312 -2.616428 14.67029 
1 1 1   18   13    7 o   21.070   9.2970   11.549   9.0164  -3.5010   17.057   17.386   10.622   17.581   8.8628   23.255   10.181 -5.673510 13.49814 
1 1 1   18   13    8 o   24.331   9.2335   14.470   7.2857   38.494   17.099   9.1416   8.0533   25.827   11.943   19.895   8.7822 5.931599 14.82473 
1 1 1   18   13    9 o   13.180   6.4993  -6.1999   7.2276  -6.7691   16.785  -6.0704   8.0081   16.861   8.5344   13.780   6.8037 3.081553 10.91454 
1 1 1   18   13   10 o   17.812   8.0970   5.7977   7.4154 -30.5815   16.907   14.463   8.2514   14.528   7.4540   22.792   9.4303 -8.263108 12.02050 
1 1 1   18   13   11 o   17.815   8.1391   6.0960   7.6126  -1.4110   16.932   7.9979   8.5226   17.173   8.6782   18.688   8.5652 -1.514193 12.19319 
1 1 1   18   13   12 o   12.289   6.1413  -9.2504   7.3431   2.2731   17.505 -11.7113   8.0893   17.453   8.8200   12.341   6.2058 5.112358 10.78448 
1 1 1   18   13   13 o   13.913   6.9121  -5.7467   8.7498  -5.2283   17.524  -5.9188   10.099   16.424   8.3550   14.513   7.2447 1.911450 11.05859 
1 1 1   18   13   14 o   12.936   6.4246  -6.3348   7.5348  -4.4571   18.169  -6.7249   8.2804   16.351   8.3355   13.309   6.6302 3.042617 10.65081 
1 1 1   18   13   15 o   14.951   7.2064   0.9375   7.5534  -4.0452   19.222   1.8475   8.2142   16.252   8.3088   15.463   7.4684 0.7889194 11.17196 
1 1 1   18   13   16 o   16.476   7.7177   5.3363   7.5105   17.308   19.064   3.1369   8.1713   17.969   9.0950   15.694   7.5468 2.274938 11.81837 
1 1 1   18   13   17 o   14.480   7.0596   0.2820   7.8090   2.3383   19.732  -0.0999   8.5032   16.250   8.3166   14.594   7.1677 1.655976 10.97912 
1 1 1   18   13   18 o   15.469   7.6102   3.1534   9.7162  -1.7440   19.126   4.8570   11.280   15.626   8.0110   15.962   7.9162 -0.3360691 11.26241 
1 1 1   18   13   19 o   13.732   6.7777  -1.2040   7.9190   7.5041   19.486  -2.9267   8.6669   16.029   8.2082   13.591   6.7729 2.438152 10.64172 
1 1 1   18   14    0 o   23.692   13.160   12.976   10.832   12.976   10.832   12.976   10.832   23.692   13.160   23.692   13.160 0.000000 0.000000 
1 1 1   18   14    1 o   18.174   8.2425   10.258   7.6291   13.590   10.958   7.1227   10.628   18.033   8.6889   16.375   8.0363 1.658762 11.83548 
1 1 1   18   14    2 o   15.613   7.4461   4.5946   7.6037   11.294   11.119  -1.2915   10.422   17.325   8.4419   14.535   7.2715 2.790028 11.14187 
1 1 1   18   14    3 o   18.834   8.4189   11.637   7.6392   18.984   10.968   4.7168   10.646   19.653   9.2444   15.747   7.7881 3.906020 12.08772 
1 1 1   18   14    4 o   16.680   7.7921   7.4094   7.5687   10.711   10.904   4.3402   10.514   17.095   8.3365   15.602   7.7205 1.493297 11.36236 
1 1 1   18   14    5 o   13.878   6.7817   0.1135   7.3231   4.9583   10.256  -4.9267   10.460   15.657   7.7249   13.782   6.9467 1.875205 10.38902 
1 1 1   18   14    6 o   18.375   8.9044   17.773   11.920   2.8829   18.605   28.142   15.525   15.541   7.9630   18.937   9.3728 -3.395826 12.29870 
1 1 1   18   14    7 o   20.891   9.7378   26.025   11.719   17.649   17.127   33.399   16.069   16.840   8.5343   19.408   9.5931 -2.568464 12.83987 
1 1 1   18   14    8 o   13.145   6.6907  -9.8268   11.358 -17.1481   16.241  -2.8174   15.891   13.630   7.0061   14.692   7.5149 -1.061904 10.27422 
1 1 1   18   14    9 o   13.969   6.9503  -0.0885   8.9843 -16.4527   17.115   6.1364   10.556   13.719   7.0593   15.465   7.6674 -1.745479 10.42218 
1 1 1   18   14   10 o   15.062   7.3852   4.9792   8.9106  -2.6672   17.049   7.8528   10.452   14.524   7.4539   15.689   7.7513 -1.165002 10.75381 
1 1 1   18   14   11 o   15.957   7.7250   8.6723   8.9168   9.3102   17.556   8.4506   10.351   15.299   7.8311   15.656   7.7311 -0.3565207 11.00434 
1 1 1   18   14   12 o   12.476   6.3047  -6.0760   8.9364  -9.8500   17.052  -4.6471   10.493   13.723   7.0602   13.155   6.6685 0.5671482 9.711551 
1 1 1   18   14   13 o   14.607   7.2274   5.1726   9.2049   4.8624   18.069   5.2813   10.697   14.563   7.4848   14.610   7.3172 -0.4656696E-01 10.46722 
1 1 1   18   14   14 o   11.416   5.7825  -8.2684   7.7986 -12.7140   18.005  -7.2418   8.6523   13.327   6.8748   11.953   6.0587 1.373520 9.163551 
1 1 1   18   15    0 o   30.838   13.948   22.040   10.898   22.040   10.898   22.040   10.898   30.838   13.948   30.838   13.948 0.000000 0.000000 
1 1 1   18   15    1 o   13.270   6.5739   5.2119   7.7002   2.0970   10.813   8.4171   10.968   12.728   6.4829   13.555   6.8654 -0.8279161 9.442570 
1 1 1   18   15    2 o   13.256   6.5776   5.2760   7.8304   6.0098   10.783   4.4574   11.389   13.213   6.7042   13.001   6.6250 0.2119541 9.425379 
1 1 1   18   15    3 o   10.429   5.3218  -9.5683   7.5674  -7.7944   10.482 -11.4994   10.937   11.548   5.9210   11.307   5.8118 0.2409105 8.296706 
1 1 1   18   15    4 o   14.795   7.1970   11.346   7.9865   22.591   11.158  -0.4655   11.436   15.760   7.8256   12.386   6.3384 3.373960 10.07051 
1 1 1   18   15    5 o   13.697   6.7570   7.5895   7.8394   5.4925   11.025   9.7336   11.149   12.990   6.6099   13.535   6.8621 -0.5443392 9.527760 
1 1 1   18   15    6 o   11.136   5.6570  -4.7098   7.8338  -0.9119   10.921  -8.7346   11.243   12.180   6.2299   11.480   5.9005 0.6998682 8.580618 
1 1 1   19    0    1 o   46.369   15.002   32.545   14.471   32.545   14.471   32.545   14.471   46.369   15.002   46.369   15.002 0.000000 0.000000 
1 1 1   19    0    2 o   36.958   18.602   24.397   19.955   24.397   19.955   24.397   19.955   36.958   18.602   36.958   18.602 0.000000 0.000000 
1 1 1   19    0    3 o   34.762   18.408   21.282   20.210   21.282   20.210   21.282   20.210   34.762   18.408   34.762   18.408 0.000000 0.000000 
1 1 1   19    0    4 o   18.478   12.283  -3.8668   14.285  -3.8668   14.285  -3.8668   14.285   18.478   12.283   18.478   12.283 0.000000 0.000000 
1 1 1   19    0    5 o   48.772   14.448   34.876   14.425   34.876   14.425   34.876   14.425   48.772   14.448   48.772   14.448 0.000000 0.000000 
1 1 1   19    0    6 o   20.359   13.025   1.0628   14.004   1.0628   14.004   1.0628   14.004   20.359   13.025   20.359   13.025 0.000000 0.000000 
1 1 1   19    0    7 o   71.953   9.3915   64.478   15.155   64.478   15.155   64.478   15.155   71.953   9.3915   71.953   9.3915 0.000000 0.000000 
1 1 1   19    0    8 o   71.230   9.4069   63.277   15.005   63.277   15.005   63.277   15.005   71.230   9.4069   71.230   9.4069 0.000000 0.000000 
1 1 1   19    0    9 o   16.332   11.235  -9.9442   14.164  -9.9442   14.164  -9.9442   14.164   16.332   11.235   16.332   11.235 0.000000 0.000000 
1 1 1   19    0   10 o   25.827   14.804   10.422   14.274   10.422   14.274   10.422   14.274   25.827   14.804   25.827   14.804 0.000000 0.000000 
1 1 1   19    0   11 o   78.282   7.7835   74.758   14.016   74.758   14.016   74.758   14.016   78.282   7.7835   78.282   7.7835 0.000000 0.000000 
1 1 1   19    0   12 o   26.359   14.336   11.924   12.561   11.924   12.561   11.924   12.561   26.359   14.336   26.359   14.336 0.000000 0.000000 
1 1 1   19    0   13 o   13.641   9.6192 -14.2017   12.292 -14.2017   12.292 -14.2017   12.292   13.641   9.6192   13.641   9.6192 0.000000 0.000000 
1 1 1   19    0   14 f   40.112   14.618   25.758   12.708   25.758   12.708   25.758   12.708   40.112   14.618   40.112   14.618 0.000000 0.000000 
1 1 1   19    0   15 o   71.406   10.890   65.129   17.039   65.129   17.039   65.129   17.039   71.406   10.890   71.406   10.890 0.000000 0.000000 
1 1 1   19    0   16 o   89.554   6.7432   96.789   14.028   96.789   14.028   96.789   14.028   89.554   6.7432   89.554   6.7432 0.000000 0.000000 
1 1 1   19    0   17 o   15.682   10.699  -6.8251   12.254  -6.8251   12.254  -6.8251   12.254   15.682   10.699   15.682   10.699 0.000000 0.000000 
1 1 1   19    0   18 o   18.738   12.488  -3.7544   14.933  -3.7544   14.933  -3.7544   14.933   18.738   12.488   18.738   12.488 0.000000 0.000000 
1 1 1   19    0   19 o   18.442   13.061 -27.1497   23.483 -27.1497   23.483 -27.1497   23.483   18.442   13.061   18.442   13.061 0.000000 0.000000 
1 1 1   19    0   20 o   18.507   11.888   1.1100   11.808   1.1100   11.808   1.1100   11.808   18.507   11.888   18.507   11.888 0.000000 0.000000 
1 1 1   19    0   21 o   15.685   10.595  -4.5249   11.428  -4.5249   11.428  -4.5249   11.428   15.685   10.595   15.685   10.595 0.000000 0.000000 
1 1 1   19    0   22 o   38.600   18.946   29.502   20.471   29.502   20.471   29.502   20.471   38.600   18.946   38.600   18.946 0.000000 0.000000 
1 1 1   19    0   23 o   21.657   12.773   7.4621   11.129   7.4621   11.129   7.4621   11.129   21.657   12.773   21.657   12.773 0.000000 0.000000 
1 1 1   19    0   24 o   24.377   13.291   11.196   10.821   11.196   10.821   11.196   10.821   24.377   13.291   24.377   13.291 0.000000 0.000000 
1 1 1   19    0   25 o   16.262   10.707  -0.5795   10.442  -0.5795   10.442  -0.5795   10.442   16.262   10.707   16.262   10.707 0.000000 0.000000 
1 1 1   19    0   26 o   14.353   9.7928  -4.5808   10.272  -4.5808   10.272  -4.5808   10.272   14.353   9.7928   14.353   9.7928 0.000000 0.000000 
1 1 1   19    0   27 o   25.095   13.271   12.767   10.494   12.767   10.494   12.767   10.494   25.095   13.271   25.095   13.271 0.000000 0.000000 
1 1 1   19    0   28 o   20.242   12.044   7.3556   10.050   7.3556   10.050   7.3556   10.050   20.242   12.044   20.242   12.044 0.000000 0.000000 
1 1 1   19    0   29 f   46.878   10.307   31.817   9.9523   31.817   9.9523   31.817   9.9523   46.878   10.307   46.878   10.307 0.000000 0.000000 
1 1 1   19    0   30 o   21.688   12.171   9.9114   9.3788   9.9114   9.3788   9.9114   9.3788   21.688   12.171   21.688   12.171 0.000000 0.000000 
1 1 1   19    0   31 o   14.209   9.5032  -0.7015   8.7835  -0.7015   8.7835  -0.7015   8.7835   14.209   9.5032   14.209   9.5032 0.000000 0.000000 
1 1 1   19    0   32 o   17.227   10.754   4.9686   8.9054   4.9686   8.9054   4.9686   8.9054   17.227   10.754   17.227   10.754 0.000000 0.000000 
1 1 1   19    0   33 o   10.490   7.4650  -8.6188   8.0067  -8.6188   8.0067  -8.6188   8.0067   10.490   7.4650   10.490   7.4650 0.000000 0.000000 
1 1 1   19    0   34 o   50.692   8.1784   36.459   8.9962   36.459   8.9962   36.459   8.9962   50.692   8.1784   50.692   8.1784 0.000000 0.000000 
1 1 1   19    1    0 o   60.895   11.472   48.447   14.738   48.447   14.738   48.447   14.738   60.895   11.472   60.895   11.472 0.000000 0.000000 
1 1 1   19    1    1 o   82.173   5.6585   81.032   10.877   76.243   15.035   86.292   15.756   78.853   8.2217   83.995   8.0692 -5.142159 11.51990 
1 1 1   19    1    2 o   33.995   12.985   11.293   14.467   24.489   21.600   0.5583   19.481   44.822   16.092   32.109   13.926 12.71311 21.28117 
1 1 1   19    1    3 o   34.448   12.962   12.181   14.283   21.077   22.035   5.7337   18.757   43.080   16.121   33.787   14.119 9.292328 21.42909 
1 1 1   19    1    4 o   66.660   6.9148   54.029   10.691   50.957   14.727   57.451   15.545   63.556   10.189   67.606   10.077 -4.050392 14.33079 
1 1 1   19    1    5 o   62.856   7.3179   48.296   10.624   44.757   14.429   52.487   15.700   59.248   10.742   64.267   10.759 -5.018944 15.20401 
1 1 1   19    1    6 o   67.725   6.6626   55.658   10.483   56.277   14.433   54.967   15.251   67.139   9.3907   66.038   10.136 1.101097 13.81724 
1 1 1   19    1    7 o   43.176   10.235   23.954   10.242   18.332   13.972   30.482   15.057   38.543   12.995   48.031   13.001 -9.487648 18.38208 
1 1 1   19    1    8 o   65.208   7.0703   51.889   10.678   56.889   14.568   46.084   15.696   67.425   9.4383   59.681   11.592 7.743237 14.94827 
1 1 1   19    1    9 o   38.890   10.756   19.506   10.177   15.782   13.920   23.780   14.916   36.573   12.940   42.732   13.358 -6.158806 18.59792 
1 1 1   19    1   10 o   44.993   9.6768   25.912   9.9433   45.282   13.837   5.2279   14.299   59.622   10.228   30.118   12.434 29.50440 16.10029 
1 1 1   19    1   11 o   45.648   9.1825   26.527   9.5238   29.072   13.171   23.737   13.788   46.935   11.904   42.475   12.762 4.460552 17.45261 
1 1 1   19    1   12 o   30.007   10.506   10.414   9.1568   3.9637   12.688   17.426   13.229   28.016   11.651   37.333   12.644 -9.317051 17.19380 
1 1 1   19    1   13 o   35.093   10.403   15.844   9.2068   11.312   12.861   20.607   13.186   32.639   12.296   39.713   12.579 -7.073395 17.59070 
1 1 1   19    1   14 f   45.230   8.8133   26.118   9.0451   39.393   12.767   12.738   12.817   55.183   10.205   33.498   12.341 21.68443 16.01423 
1 1 1   19    1   15 o   75.471   7.2870   70.238   12.783   56.404   16.755   89.506   19.774   65.525   11.270   83.517   10.276 -17.99164 15.25199 
1 1 1   19    1   16 o   33.587   10.458   14.587   9.1526  -4.7952   12.409   37.712   13.554   23.202   10.519   53.205   11.179 -30.00277 15.34979 
1 1 1   19    1   17 o   82.657   5.2107   82.616   10.085   68.108   13.841   99.036   14.725   73.608   8.1246   89.570   7.0415 -15.96141 10.75142 
1 1 1   19    1   18 o   39.778   11.594   21.644   11.520   16.462   14.759   29.724   18.430   36.060   13.250   45.199   14.918 -9.138985 19.95239 
1 1 1   19    1   19 o   32.612   13.104   10.872   15.378   22.332   24.075   2.9737   19.986   41.084   16.435   31.529   13.880 9.554800 21.51234 
1 1 1   19    1   20 o   59.680   6.6540   44.520   9.1875   42.387   12.591   46.949   13.437   56.357   9.8504   59.279   9.9855 -2.921772 14.02647 
1 1 1   19    1   21 o   44.934   8.5229   26.625   8.6839   10.076   11.631   47.468   13.053   29.773   11.571   59.536   9.6450 -29.76337 15.06372 
1 1 1   19    1   22 o   29.703   12.590   7.2923   15.254   22.009   23.785  -2.9885   19.880   38.887   16.044   28.386   13.037 10.50080 20.67274 
1 1 1   19    1   23 o   19.560   9.5677 -21.1443   14.687   6.6241   22.507 -41.7381   19.382   32.112   14.395   19.764   9.8913 12.34831 17.46606 
1 1 1   19    1   24 o   35.056   9.2770   17.293   7.7737   18.695   10.337   15.467   11.794   35.457   11.126   32.620   11.866 2.837025 16.26586 
1 1 1   19    1   25 o   37.542   8.9031   19.839   7.7477   20.437   10.216   19.030   11.887   36.655   10.979   34.861   11.984 1.793579 16.25245 
1 1 1   19    1   26 o   19.014   8.3894   0.2448   7.3408   9.3035   9.5709 -12.6982   11.440   26.759   10.469   18.099   8.7592 8.659805 13.65037 
1 1 1   19    1   27 o   41.251   8.1982   23.876   7.6793   37.198   10.315   7.3122   11.502   51.020   8.9142   25.855   10.944 25.16521 14.11500 
1 1 1   19    1   28 o   20.849   8.7321   3.7662   7.1985   9.0281   9.4857  -3.3788   11.053   25.819   10.321   20.303   9.4617 5.515770 14.00140 
1 1 1   19    1   29 o   57.812   5.6970   43.472   7.6513   38.865   10.187   49.436   11.590   51.606   8.6958   58.248   8.7219 -6.642063 12.31620 
1 1 1   19    1   30 o   13.722   6.5969  -6.6893   6.2337 -10.5100   7.9468  -0.5775   10.051   14.545   7.0982   20.177   9.2676 -5.631472 11.67355 
1 1 1   19    1   31 o   20.104   8.2148   4.4734   6.1613   8.2389   7.9404  -1.2246   9.7675   23.906   9.4788   19.457   9.0081 4.448433 13.07638 
1 1 1   19    1   32 o   15.037   6.9401  -2.0129   5.7319   6.1648   7.3798 -14.4476   9.1002   21.837   8.9645   14.499   7.1760 7.338606 11.48295 
1 1 1   19    1   33 o   15.533   7.0717  -0.8287   5.6837 -11.9424   7.3805   15.367   8.9097   13.176   6.5104   28.956   10.341 -15.78062 12.22009 
1 1 1   19    1   34 o   26.586   8.4581   11.526   5.9561   4.6852   7.9965   20.049   8.9264   20.522   8.9115   32.784   10.347 -12.26120 13.65529 
1 1 1   19    2    0 o   35.131   17.818   21.996   18.389   21.996   18.389   21.996   18.389   35.131   17.818   35.131   17.818 0.000000 0.000000 
1 1 1   19    2    1 f   28.361   11.606   4.7045   12.322  -1.6572   17.649   10.755   17.211   29.758   13.073   35.239   13.961 -5.481421 19.12612 
1 1 1   19    2    2 o   29.457   13.011  -2.5178   17.701   0.0000   0.0000  -2.5178   17.701  ?   ?    29.457   13.011 0.000000 13.01068 
1 1 1   19    2    3 o  120.804   7.9475  177.863   22.471   0.0000   0.0000  177.863   22.471  ?   ?   120.804   7.9475 0.000000 7.947490 
1 1 1   19    2    4 o   80.874   7.4488   79.740   14.019   68.779   19.413   91.688   20.268   73.256   11.649   85.499   10.277 -12.24232 15.53470 
1 1 1   19    2    5 o   37.034   12.519   16.773   12.967   31.367   18.343   2.1919   18.335   48.464   14.756   31.818   13.653 16.64562 20.10324 
1 1 1   19    2    6 o   29.278   11.732   6.3437   12.289  -7.0469   16.892   21.397   17.910   27.032   12.262   41.711   14.687 -14.67907 19.13295 
1 1 1   19    2    7 o   19.901   9.4940 -14.9642   12.379   1.9247   16.762 -35.2255   18.360   30.458   13.061   21.239   10.451 9.218960 16.72787 
1 1 1   19    2    8 o   39.724   12.348   20.320   12.767   9.3316   16.785   35.403   19.665   34.046   13.686   50.986   15.224 -16.94083 20.47138 
1 1 1   19    2    9 o   26.220   10.776   3.7814   10.678   14.816   16.062  -4.9589   14.295   36.740   13.760   25.345   11.408 11.39482 17.87446 
1 1 1   19    2   10 o   37.662   11.341   18.289   10.879   9.9724   16.119   25.247   14.744   33.855   13.479   43.646   13.216 -9.790951 18.87745 
1 1 1   19    2   11 o   40.184   10.711   21.066   10.314   29.709   16.032   14.963   13.473   46.887   13.680   35.569   12.715 11.31835 18.67710 
1 1 1   19    2   12 o   44.352   9.8032   25.444   9.9614   22.211   15.040   27.971   13.296   41.149   13.471   45.761   12.144 -4.611843 18.13665 
1 1 1   19    2   13 o   22.605   9.8979  -1.0203   10.043  -7.9517   14.994   4.6193   13.524   24.669   11.327   28.882   12.022 -4.213112 16.51717 
1 1 1   19    2   14 o   47.129   9.6024   28.771   10.290   29.504   15.181   28.148   13.996   46.348   13.251   45.482   12.626 0.8664284 18.30362 
1 1 1   19    2   15 o   23.752   10.423  -0.9005   11.192  -9.0820   13.756   15.118   19.248   22.939   10.645   37.422   14.783 -14.48293 18.21696 
1 1 1   19    2   16 f   63.577   6.9573   50.059   10.241   50.428   14.657   49.706   14.315   62.010   10.411   61.668   10.220 0.3420525 14.58935 
1 1 1   19    2   17 o   61.253   8.5515   47.892   11.992   29.791   14.472   87.568   21.426   46.006   12.863   80.784   11.601 -34.77880 17.32225 
1 1 1   19    2   18 o   25.291   10.631   3.3015   10.733   2.0569   12.834   6.1962   19.574   26.367   11.369   32.634   14.056 -6.267256 18.07896 
1 1 1   19    2   19 o   49.544   15.396   38.049   19.848   0.0000   0.0000   38.049   19.848  ?   ?    49.544   15.396 0.000000 15.39623 
1 1 1   19    2   20 o   41.993   9.7967   23.984   9.5056   27.134   13.157   20.545   13.748   43.262   12.325   37.908   12.890 5.354511 17.83409 
1 1 1   19    2   21 o   28.685   10.421   10.295   9.0938   6.5294   12.307   14.823   13.496   27.746   11.502   33.431   12.595 -5.685480 17.05667 
1 1 1   19    2   22 o   20.356   9.3201  -3.8886   10.054   0.2304   11.849 -14.4744   18.996   23.882   10.592   24.494   11.706 -0.6120071 15.78665 
1 1 1   19    2   23 o   47.314   15.708   40.144   20.423   0.0000   0.0000   40.144   20.423  ?   ?    47.314   15.708 0.000000 15.70807 
1 1 1   19    2   24 f   28.051   10.059   10.687   8.4376   10.238   11.066   11.311   13.041   28.463   11.220   29.791   12.033 -1.328579 16.45235 
1 1 1   19    2   25 f   30.938   9.9233   14.028   8.1855   9.8292   10.413   20.819   13.242   27.577   10.880   35.571   12.618 -7.994341 16.66080 
1 1 1   19    2   26 o   40.399   8.4380   23.010   7.7646   24.741   9.5444   19.625   13.352   40.518   10.056   34.036   12.586 6.482105 16.10935 
1 1 1   19    2   27 o   27.341   9.4262   10.986   7.3578   13.101   8.9758   6.6516   12.847   29.192   10.385   25.830   11.255 3.361717 15.31414 
1 1 1   19    2   28 o   18.429   8.1224   0.8013   6.8626   10.537   8.3326 -19.7254   12.099   26.600   9.9212   16.596   8.2250 10.00332 12.88726 
1 1 1   19    2   29 o   27.879   9.0553   11.929   6.8007   7.7005   8.2005   21.240   12.170   23.961   9.5897   33.737   12.082 -9.775593 15.42552 
1 1 1   19    2   30 o   17.106   7.6864  -0.1873   6.4567  -0.4108   7.7209   0.3327   11.775   18.229   8.2770   21.501   9.9317 -3.272058 12.92861 
1 1 1   19    2   31 o   19.450   8.1844   3.6256   6.3724   1.9786   7.6771   7.2742   11.427   19.313   8.5473   24.022   10.537 -4.709372 13.56788 
1 1 1   19    2   32 o   20.416   8.2926   5.1858   6.2315   0.1015   7.4240   17.310   11.464   17.858   8.1116   29.425   11.473 -11.56728 14.05118 
1 1 1   19    2   33 o   11.791   5.8166  -9.7283   5.8074 -10.5445   6.9726  -7.8799   10.493   13.030   6.4173   17.153   8.3218 -4.122597 10.50878 
1 1 1   19    2   34 o   22.971   9.8076   8.3768   9.3772 -20.2542   25.114   13.015   10.108   21.132   10.665   25.867   10.540 -4.735863 14.99503 
1 1 1   19    3    0 o   61.420   14.282   51.686   17.956   51.686   17.956   51.686   17.956   61.420   14.282   61.420   14.282 0.000000 0.000000 
1 1 1   19    3    1 o   50.984   10.728   33.531   12.465   30.619   17.722   36.383   17.537   47.821   14.492   51.979   14.015 -4.158253 20.15985 
1 1 1   19    3    2 o   29.326   11.599   6.9905   11.862   2.8708   16.203   11.748   17.413   30.438   12.941   35.732   14.078 -5.294037 19.12276 
1 1 1   19    3    3 o   40.838   14.579   20.264   17.706   0.0000   0.0000   20.264   17.706  ?   ?    40.838   14.579 0.000000 14.57908 
1 1 1   19    3    4 o   50.254   14.750   34.252   18.588   0.0000   0.0000   34.252   18.588  ?   ?    50.254   14.750 0.000000 14.74990 
1 1 1   19    3    5 o   39.610   12.217   20.262   12.524   20.649   17.150   19.819   18.331   40.855   14.374   40.698   14.794 0.1572800 20.62698 
1 1 1   19    3    6 o   27.229   11.442   2.8208   12.427   2.5520   16.909   3.1365   18.326   30.747   13.150   32.033   13.695 -1.285898 18.98572 
1 1 1   19    3    7 o   40.534   12.325   21.434   12.802   12.496   17.006   33.126   19.450   35.766   13.966   49.256   15.230 -13.48991 20.66400 
1 1 1   19    3    8 f   24.967   10.920  -1.0116   12.193   7.5845   15.810 -13.6300   19.155   32.322   13.178   26.710   12.450 5.611519 18.12883 
1 1 1   19    3    9 o   33.925   12.136   13.435   12.276  -3.6335   15.708   40.214   19.675   27.042   12.081   53.803   14.983 -26.76079 19.24692 
1 1 1   19    3   10 o   68.404   8.0826   58.113   12.762   53.313   16.437   65.397   20.249   63.924   11.340   70.114   12.739 -6.189663 17.05527 
1 1 1   19    3   11 o   38.699   11.613   19.683   11.421   15.428   15.078   25.411   17.495   36.303   13.384   43.519   14.542 -7.215466 19.76342 
1 1 1   19    3   12 o   35.893   11.523   16.638   11.036   24.037   14.299   5.7370   17.356   42.207   13.060   32.052   13.498 10.15587 18.78184 
1 1 1   19    3   13 o   98.684   5.6443  117.803   13.056  101.627   16.586  144.150   21.168   90.481   7.8665  107.460   8.4371 -16.97874 11.53542 
1 1 1   19    3   14 o   26.675   10.787   5.3618   10.494   0.2808   13.155   14.251   17.400   26.112   11.384   36.071   14.115 -9.959530 18.13363 
1 1 1   19    3   15 o   21.853   10.120  -7.7891   12.342  -7.7891   12.342   0.0000   0.0000   21.853   10.120  ?   ?  0.000000 10.12013 
1 1 1   19    3   16 o   35.751   11.302   17.120   10.648   27.319   12.915  -4.5276   18.816   44.328   12.058   28.377   12.899 15.95034 17.65759 
1 1 1   19    3   17 o   37.926   12.685   19.835   13.313   19.835   13.313   0.0000   0.0000   37.926   12.685  ?   ?  0.000000 12.68532 
1 1 1   19    3   18 o   18.544   8.8205 -10.8963   10.522   4.1667   12.603 -45.5390   19.113   27.064   11.456   19.544   9.7874 7.519922 15.06744 
1 1 1   19    3   19 o   31.902   13.809   6.9110   19.079   0.0000   0.0000   6.9110   19.079  ?   ?    31.902   13.809 0.000000 13.80888 
1 1 1   19    3   20 o   43.897   10.485   26.989   10.684   29.803   13.013   21.166   18.717   45.099   12.035   38.046   14.709 7.053524 19.00487 
1 1 1   19    3   21 o   61.670   7.6177   49.287   10.822   44.438   12.877   60.951   19.972   56.722   10.011   62.536   13.926 -5.814075 17.15107 
1 1 1   19    3   22 o   40.000   10.488   23.196   9.9955   16.450   11.681   41.652   19.319   33.524   11.855   48.885   15.189 -15.36105 19.26765 
1 1 1   19    3   23 f   29.558   10.578   12.228   9.3265   4.1655   10.724   37.264   18.897   24.510   10.477   45.251   15.113 -20.74192 18.38964 
1 1 1   19    3   24 o   26.797   12.378   0.1011   18.289   0.0000   0.0000   0.1011   18.289  ?   ?    26.797   12.378 0.000000 12.37779 
1 1 1   19    3   25 o   23.907   10.910   0.2288   13.629   0.0000   0.0000   0.2288   13.629  ?   ?    23.907   10.910 0.000000 10.90959 
1 1 1   19    3   26 o   17.922   8.1453  -1.5505   7.4996  -7.6265   9.0800   11.492   13.303   17.044   8.1309   28.466   11.892 -11.42224 14.40602 
1 1 1   19    3   27 f   28.802   9.5823   12.770   7.5985   15.380   9.2779   7.4539   13.242   30.752   10.586   25.924   11.358 4.828165 15.52635 
1 1 1   19    3   28 o   18.481   8.2155   0.6680   7.1693   1.8310   8.6244  -1.9334   12.898   20.369   9.0349   21.645   10.131 -1.275930 13.57456 
1 1 1   19    3   29 o   23.395   9.0303   7.7292   7.0465  -4.0105   8.3369   37.095   13.186   17.164   8.0690   44.815   12.181 -27.65141 14.61141 
1 1 1   19    3   30 o   23.573   9.0202   8.2314   6.9891   9.5001   8.2595   5.0321   13.116   24.764   9.7153   23.577   10.737 1.186184 14.48020 
1 1 1   19    3   31 o   18.036   7.8857   1.9385   6.3536   3.0232   7.3639  -1.2210   12.568   19.506   8.5099   20.748   9.8009 -1.242521 12.97979 
1 1 1   19    3   32 o   25.718   11.151   12.301   12.483   0.0000   0.0000   12.301   12.483  ?   ?    25.718   11.151 0.000000 11.15099 
1 1 1   19    3   33 o   14.492   7.3185 -25.8069   11.923   0.0000   0.0000 -25.8069   11.923  ?   ?    14.492   7.3185 0.000000 7.318545 
1 1 1   19    4    0 o   20.473   13.445  -2.2535   16.311  -2.2535   16.311  -2.2535   16.311   20.473   13.445   20.473   13.445 0.000000 0.000000 
1 1 1   19    4    1 o   33.099   12.069   12.313   12.213  -0.5168   16.728   26.956   17.872   29.184   12.777   44.946   14.683 -15.76161 19.46395 
1 1 1   19    4    2 o   44.086   11.588   25.649   12.182   14.238   16.578   39.044   17.961   36.458   13.906   53.435   14.083 -16.97760 19.79132 
1 1 1   19    4    3 o   57.726   9.2800   42.178   12.181   49.267   16.293   33.191   18.343   61.323   11.715   49.178   14.708 12.14506 18.80334 
1 1 1   19    4    4 o   22.719   10.922 -21.8091   17.087   0.0000   0.0000 -21.8091   17.087  ?   ?    22.719   10.922 0.000000 10.92217 
1 1 1   19    4    5 o   35.063   14.113   10.693   17.873   0.0000   0.0000   10.693   17.873  ?   ?    35.063   14.113 0.000000 14.11337 
1 1 1   19    4    6 o   26.489   11.114   2.9384   11.695   9.7894   15.272  -6.7756   18.185   33.043   13.131   27.906   12.683 5.137056 18.25639 
1 1 1   19    4    7 f   28.687   11.458   6.6370   11.681   28.310   15.653 -20.6042   17.549   45.613   13.574   23.354   11.185 22.25952 17.58868 
1 1 1   19    4    8 o   53.398   10.047   36.886   12.164   40.156   15.841   32.188   18.986   54.515   12.599   48.022   15.080 6.492905 19.65059 
1 1 1   19    4    9 f   34.339   11.893   14.573   11.719   7.1667   14.608   27.951   19.632   30.960   12.650   45.129   15.403 -14.16968 19.93140 
1 1 1   19    4   10 o   25.245   10.805   1.4515   11.431  -5.7397   14.625   12.740   18.324   25.001   11.367   35.887   14.345 -10.88610 18.30264 
1 1 1   19    4   11 o   26.322   10.832   4.3608   10.807 -10.3248   14.163   24.828   16.720   22.900   10.685   42.559   14.216 -19.65919 17.78377 
1 1 1   19    4   12 o   51.822   9.7291   35.030   11.431   34.692   14.797   35.528   18.001   50.095   12.570   49.720   14.493 0.3746529 19.18494 
1 1 1   19    4   13 o   18.858   8.9175 -10.2947   10.455  -7.7843   13.275 -14.3962   16.968   22.767   10.527   24.069   11.375 -1.302593 15.49851 
1 1 1   19    4   14 o   45.318   10.333   27.559   10.777   41.825   13.622   3.6888   17.621   55.853   10.753   30.615   13.261 25.23796 17.07283 
1 1 1   19    4   15 o   18.102   8.8236 -19.1396   12.180 -19.1396   12.180   0.0000   0.0000   18.102   8.8236  ?   ?  0.000000 8.823608 
1 1 1   19    4   16 o   49.934   11.311   34.613   12.985   34.613   12.985   0.0000   0.0000   49.934   11.311  ?   ?  0.000000 11.31077 
1 1 1   19    4   17 o   29.555   11.664   9.3299   11.972   9.3299   11.972   0.0000   0.0000   29.555   11.664  ?   ?  0.000000 11.66428 
1 1 1   19    4   18 o   48.415   9.4061   31.616   10.332   23.584   12.543   48.576   18.225   40.165   12.196   56.444   13.828 -16.27951 18.43759 
1 1 1   19    4   19 o   64.465   12.858   61.902   18.826   0.0000   0.0000   61.902   18.826  ?   ?    64.465   12.858 0.000000 12.85820 
1 1 1   19    4   20 o   42.426   10.251   25.616   10.122   23.336   12.232   30.568   18.028   39.270   12.067   42.656   14.752 -3.385128 19.05897 
1 1 1   19    4   21 o   22.051   9.5758   1.6682   9.2340   8.7348   10.670 -19.4084   18.428   27.455   10.956   22.545   10.959 4.910234 15.49572 
1 1 1   19    4   22 o   25.691   10.016   7.9154   8.7369   9.4422   10.096   3.3629   17.434   27.401   10.744   27.758   12.537 -0.3572655 16.51054 
1 1 1   19    4   23 o   39.240   9.7286   22.664   8.9405   26.415   10.252   10.756   18.267   41.813   10.447   30.237   13.291 11.57673 16.90590 
1 1 1   19    4   24 o   19.716   8.7632   0.3491   8.1538  -0.7128   9.2884   3.9162   17.024   20.206   9.1361   26.744   12.200 -6.537563 15.24172 
1 1 1   19    4   25 o   26.850   12.284   5.3931   17.417   0.0000   0.0000   5.3931   17.417  ?   ?    26.850   12.284 0.000000 12.28368 
1 1 1   19    4   26 o   35.011   14.019   26.450   17.534   0.0000   0.0000   26.450   17.534  ?   ?    35.011   14.019 0.000000 14.01871 
1 1 1   19    4   27 o   16.701   7.7869  -3.2832   7.5006  -1.7439   8.3406  -9.7915   17.150   18.241   8.4020   21.744   10.570 -3.502825 13.50252 
1 1 1   19    4   28 o   19.440   8.4927   2.3956   7.3563   1.7970   8.0585   5.3882   18.018   19.617   8.7158   25.374   11.907 -5.756628 14.75637 
1 1 1   19    4   29 o   29.570   13.210   20.483   18.779   0.0000   0.0000   20.483   18.779  ?   ?    29.570   13.210 0.000000 13.21010 
1 1 1   19    4   30 o   24.428   11.628   5.6711   18.355   0.0000   0.0000   5.6711   18.355  ?   ?    24.428   11.628 0.000000 11.62794 
1 1 1   19    4   31 o   28.568   12.889   22.020   18.374   0.0000   0.0000   22.020   18.374  ?   ?    28.568   12.889 0.000000 12.88933 
1 1 1   19    4   32 o   34.853   11.674   26.384   11.275   0.0000   0.0000   26.384   11.275  ?   ?    34.853   11.674 0.000000 11.67410 
1 1 1   19    4   33 o   16.528   8.1416 -10.3952   11.240   0.0000   0.0000 -10.3952   11.240  ?   ?    16.528   8.1416 0.000000 8.141589 
1 1 1   19    5    0 o   31.563   15.215   17.736   13.113   17.736   13.113   17.736   13.113   31.563   15.215   31.563   15.215 0.000000 0.000000 
1 1 1   19    5    1 o   90.279   4.8999   97.897   10.373  112.030   14.763   84.115   14.578   95.832   6.5849   82.491   7.5935 13.34099 10.05094 
1 1 1   19    5    2 o   33.087   10.486   13.970   9.1608   5.9931   12.708   22.601   13.218   28.932   11.807   41.029   12.534 -12.09682 17.21923 
1 1 1   19    5    3 o   20.497   9.1320  -2.3994   8.9086  -2.7881   12.330  -1.9749   12.886   24.049   10.727   24.951   11.056 -0.9015236 15.40483 
1 1 1   19    5    4 o   41.346   9.9526   22.427   9.5687   13.754   13.490   31.209   13.575   34.314   12.658   48.013   12.036 -13.69826 17.46659 
1 1 1   19    5    5 o   21.086   9.3699  -2.1554   9.3171  -7.0538   13.275   2.5995   13.080   23.207   10.656   27.276   11.613 -4.069038 15.76124 
1 1 1   19    5    6 o   23.580   10.465  -2.0435   11.587   0.6193   23.749  -2.8753   13.274   33.706   14.970   24.841   11.101 8.865498 18.63658 
1 1 1   19    5    7 o   37.433   13.115   18.106   14.271  -3.1542   23.807   30.030   17.829   32.448   14.653   46.016   14.633 -13.56809 20.70825 
1 1 1   19    5    8 o   45.658   10.208   27.610   10.694   9.9346   12.778   68.936   19.539   31.174   12.125   71.564   12.027 -40.39047 17.07773 
1 1 1   19    5    9 f   44.709   9.5663   26.256   9.7623   35.856   12.943   13.590   14.868   51.688   10.978   34.411   13.159 17.27684 17.13693 
1 1 1   19    5   10 o   25.259   10.076   5.2956   9.0239   7.7128   12.088   2.2534   13.562   29.155   11.652   27.191   11.706 1.964237 16.51669 
1 1 1   19    5   11 o   45.039   9.0582   26.554   9.2696   19.943   12.166   35.702   14.312   38.152   12.083   50.612   12.165 -12.45993 17.14622 
1 1 1   19    5   12 f   30.581   10.286   11.970   8.7536   12.588   11.572   11.145   13.383   32.032   11.738   31.810   12.398 0.2220726 17.07324 
1 1 1   19    5   13 o   47.478   9.0037   29.660   9.6932   34.310   13.486   24.691   13.942   49.463   11.757   41.451   12.908 8.011841 17.45914 
1 1 1   19    5   14 f   66.690   6.4277   55.376   9.9644   53.813   13.939   57.010   14.250   63.699   9.5947   65.662   9.4963 -1.962570 13.49956 
1 1 1   19    5   15 o   17.004   8.1410 -10.8036   9.2756 -14.8998   10.228   8.1698   22.012   16.884   8.1973   33.591   14.682 -16.70614 16.81567 
1 1 1   19    5   16 o   25.707   10.229   6.4712   9.2784   5.0565   10.264   12.796   21.702   25.441   10.521   34.784   14.888 -9.343403 18.23009 
1 1 1   19    5   17 o   32.586   9.9671   14.774   8.3558   21.176   10.574   4.1268   13.636   38.234   11.097   27.032   11.688 11.20165 16.11650 
1 1 1   19    5   18 o   32.293   9.9408   14.679   8.2966   23.109   10.498   0.6536   13.541   39.770   10.894   25.158   11.230 14.61209 15.64552 
1 1 1   19    5   19 o   25.122   11.210   1.3186   13.482   0.0000   0.0000   1.3186   13.482  ?   ?    25.122   11.210 0.000000 11.21005 
1 1 1   19    5   20 o   26.921   10.035   9.5178   8.5219   13.824   10.931   2.8449   13.607   30.855   11.392   25.551   11.340 5.304077 16.07414 
1 1 1   19    5   21 o   34.980   9.9932   18.274   8.6373   11.131   10.995   29.785   13.958   28.516   11.202   41.852   12.896 -13.33527 17.08190 
1 1 1   19    5   22 f   23.490   9.3009   6.4643   7.6355   7.8663   9.2345   3.4340   13.576   25.303   10.159   25.043   11.207 0.2601871 15.12578 
1 1 1   19    5   23 o   23.306   9.2635   6.5717   7.6011   4.7196   9.2217   10.496   13.424   22.898   9.7500   27.814   11.801 -4.915611 15.30760 
1 1 1   19    5   24 o   16.030   7.5159  -4.2628   7.1518  -8.4910   8.5178   5.8411   13.167   15.961   7.6827   25.057   11.137 -9.096828 13.52950 
1 1 1   19    5   25 o   23.746   9.0856   7.9203   7.0906   10.628   8.4171   1.3033   13.159   26.249   9.9334   22.820   10.526 3.428978 14.47324 
1 1 1   19    5   26 o   20.212   9.6702  -5.5487   13.040   0.0000   0.0000  -5.5487   13.040  ?   ?    20.212   9.6702 0.000000 9.670232 
1 1 1   19    5   27 o   21.948   10.259   0.8583   13.149   0.0000   0.0000   0.8583   13.149  ?   ?    21.948   10.259 0.000000 10.25891 
1 1 1   19    5   28 o   19.121   9.2894  -7.9866   13.194   0.0000   0.0000  -7.9866   13.194  ?   ?    19.121   9.2894 0.000000 9.289448 
1 1 1   19    5   29 o   19.290   9.5915 -15.6556   16.993   0.0000   0.0000 -15.6556   16.993  ?   ?    19.290   9.5915 0.000000 9.591462 
1 1 1   19    5   30 o   25.736   10.504   12.921   10.060   0.0000   0.0000   12.921   10.060  ?   ?    25.736   10.504 0.000000 10.50424 
1 1 1   19    5   31 o   26.186   10.605   14.428   10.159   0.0000   0.0000   14.428   10.159  ?   ?    26.186   10.605 0.000000 10.60524 
1 1 1   19    5   32 o   50.109   9.1708   43.148   10.417   0.0000   0.0000   43.148   10.417  ?   ?    50.109   9.1708 0.000000 9.170821 
1 1 1   19    6    0 o   13.536   9.5688 -14.9682   12.415 -14.9682   12.415 -14.9682   12.415   13.536   9.5688   13.536   9.5688 0.000000 0.000000 
1 1 1   19    6    1 o   27.101   10.281   7.6839   9.0299   14.666   12.807   0.7803   12.734   34.234   12.378   25.780   11.220 8.454552 16.70640 
1 1 1   19    6    2 o   31.232   10.522   12.379   9.1596   3.3231   12.690   22.228   13.234   27.021   11.469   40.092   12.591 -13.07095 17.03147 
1 1 1   19    6    3 o   37.679   9.9274   18.951   8.9272   32.884   12.318   3.5372   12.956   49.320   10.901   27.322   11.593 21.99771 15.91326 
1 1 1   19    6    4 o   43.003   10.056   24.743   9.9961   43.549   15.734   12.014   12.944   55.994   12.277   32.345   12.299 23.64936 17.37815 
1 1 1   19    6    5 o   40.085   9.6334   21.401   8.9759   35.272   12.282   5.5003   13.150   51.235   10.537   28.442   11.848 22.79290 15.85529 
1 1 1   19    6    6 o   16.604   7.9395 -10.5282   8.7625 -24.5019   11.900   6.0242   12.951   16.604   8.2157   28.540   11.812 -11.93662 14.38836 
1 1 1   19    6    7 o   34.382   11.727   15.687   11.380   8.2214   22.731   18.184   13.146   34.778   15.063   36.599   12.601 -1.820232 19.63889 
1 1 1   19    6    8 o   33.269   11.845   14.323   11.680   19.491   23.718   12.668   13.419   39.435   16.116   32.670   12.499 6.765430 20.39523 
1 1 1   19    6    9 o   21.618   9.6458  -1.8196   9.9802 -11.7934   12.430   16.275   16.742   20.297   9.6347   35.836   13.895 -15.53868 16.90860 
1 1 1   19    6   10 o   33.238   10.725   14.958   9.5503   13.604   11.611   17.791   16.793   32.460   11.778   36.518   13.980 -4.057774 18.28025 
1 1 1   19    6   11 o   18.987   8.6257  -3.2991   8.3988  -1.0133   11.027  -6.4575   12.962   22.904   10.185   22.455   10.389 0.4488277 14.54867 
1 1 1   19    6   12 o   34.148   10.209   16.123   8.8387   18.488   12.229   13.537   12.789   36.005   12.157   32.413   12.250 3.592106 17.25839 
1 1 1   19    6   13 o   30.280   11.139   11.824   10.435   8.2778   12.101   22.109   20.610   28.533   11.568   38.490   15.268 -9.957232 19.15537 
1 1 1   19    6   14 o   25.377   10.181   6.3020   9.2663   11.159   10.360 -13.1358   20.725   29.543   11.054   25.884   12.330 3.659290 16.55972 
1 1 1   19    6   15 o   22.275   9.5532   2.1951   8.9689   5.7891   10.024 -12.2389   20.087   25.358   10.433   25.449   12.128 -0.9055328E-01 15.99774 
1 1 1   19    6   16 o   20.496   8.8976   1.0509   7.9671   12.913   10.153 -17.9571   12.852   30.434   11.019   18.444   9.0067 11.98943 14.23127 
1 1 1   19    6   17 o   18.677   8.4543  -1.9631   7.9801 -13.0108   10.053   16.855   13.121   16.801   8.1499   33.248   12.440 -16.44671 14.87194 
1 1 1   19    6   18 o   23.354   9.3328   5.8292   7.7546   10.193   9.6400  -2.1734   13.054   27.601   10.586   22.951   10.549 4.650005 14.94467 
1 1 1   19    6   19 o   41.365   11.613   27.618   11.769   19.079   23.925   30.344   13.518   33.680   14.988   42.234   12.625 -8.553886 19.59680 
1 1 1   19    6   20 f   24.150   9.2820   7.5141   7.4211   5.3984   9.0713   11.795   12.904   23.384   9.7986   28.668   11.821 -5.284313 15.35437 
1 1 1   19    6   21 o   19.439   8.4674   1.6998   7.2645   3.4165   8.7339  -2.1539   13.086   21.673   9.3621   22.105   10.299 -0.4319248 13.91837 
1 1 1   19    6   22 o   15.968   7.4243  -3.2233   6.7438 -11.8917   7.8913   20.251   12.986   14.147   6.9392   32.819   12.357 -18.67198 14.17201 
1 1 1   19    6   23 o   13.592   6.8822 -30.3111   10.980 -32.0872   22.636 -29.7646   12.556   20.753   10.429   15.018   7.5751 5.734548 12.88948 
1 1 1   19    6   24 o   21.525   9.8735   1.6138   11.355  -4.9934   25.289   3.2822   12.708   24.796   12.214   22.826   10.461 1.970585 16.08130 
1 1 1   19    6   25 o   24.651   10.643   9.1735   11.277   23.192   24.540   5.4208   12.697   29.333   13.807   23.278   10.587 6.055437 17.39845 
1 1 1   19    6   26 o   16.158   7.9907 -14.4857   11.198 -33.7421   25.013  -9.6588   12.523   20.399   10.335   18.197   8.8870 2.201555 13.63074 
1 1 1   19    6   27 o   30.979   10.439   18.325   9.0154   3.8392   27.089   20.129   9.5603   24.520   12.178   32.076   10.750 -7.556860 16.24390 
1 1 1   19    6   28 f   21.687   9.9719   5.1066   11.680   3.2982   26.141   5.5577   13.055   23.715   11.809   22.204   10.326 1.511168 15.68695 
1 1 1   19    6   29 o   29.393   10.597   18.180   9.3764   1.1242   27.320   20.457   9.9827   22.939   11.518   30.688   10.948 -7.748903 15.89078 
1 1 1   19    6   30 o   16.961   8.1806  -4.0749   9.7728   0.0000   0.0000  -4.0749   9.7728  ?   ?    16.961   8.1806 0.000000 8.180577 
1 1 1   19    6   31 o   19.020   9.1300   0.4170   11.838   0.0000   0.0000   0.4170   11.838  ?   ?    19.020   9.1300 0.000000 9.130036 
1 1 1   19    7    0 o   13.626   9.5657 -12.2108   11.741 -12.2108   11.741 -12.2108   11.741   13.626   9.5657   13.626   9.5657 0.000000 0.000000 
1 1 1   19    7    1 o   20.412   8.9934  -0.6450   8.4071  -2.3219   11.760   1.1075   12.023   22.996   10.349   24.820   10.850 -1.824106 14.99428 
1 1 1   19    7    2 o   39.946   9.5770   21.710   8.8876   13.609   12.523   29.931   12.615   32.560   12.159   45.728   11.679 -13.16743 16.85979 
1 1 1   19    7    3 o   36.414   9.8707   18.219   8.6718   28.015   12.016   7.5722   12.527   44.311   11.442   28.613   11.705 15.69871 16.36860 
1 1 1   19    7    4 o   26.510   10.179   7.6937   8.9203   7.5788   12.371   7.8181   12.874   28.485   11.640   28.911   11.851 -0.4262447 16.61132 
1 1 1   19    7    5 o   41.452   9.3768   23.347   8.9345   16.889   12.231   30.736   13.083   34.757   12.144   45.955   11.975 -11.19815 17.05445 
1 1 1   19    7    6 o   21.633   9.2583   1.5898   8.3922  -5.4344   11.404   9.8869   12.394   21.225   9.7935   29.785   11.832 -8.560171 15.35939 
1 1 1   19    7    7 o   16.346   7.7891  -8.8820   8.2842  -9.0611   11.061  -8.6531   12.502   19.498   9.2057   21.066   9.8963 -1.567705 13.51599 
1 1 1   19    7    8 o   19.749   8.7796  -1.0510   8.1886  -0.7857   10.766  -1.4150   12.613   22.504   10.031   23.820   10.719 -1.315742 14.68101 
1 1 1   19    7    9 o   31.357   10.149   13.614   8.5474   7.2276   11.468   21.595   12.820   27.335   11.193   37.886   12.439 -10.55156 16.73352 
1 1 1   19    7   10 f   31.497   12.105   13.225   12.621   0.0000   0.0000   13.225   12.621  ?   ?    31.497   12.105 0.000000 12.10507 
1 1 1   19    7   11 o   28.891   12.562   6.4125   15.930   0.0000   0.0000   6.4125   15.930  ?   ?    28.891   12.562 0.000000 12.56185 
1 1 1   19    7   12 o   34.759   11.456   18.185   10.870   18.185   10.870   0.0000   0.0000   34.759   11.456  ?   ?  0.000000 11.45593 
1 1 1   19    7   13 o   22.212   9.5782   2.3821   9.1098  -0.2260   10.207   12.591   20.195   21.757   9.7281   32.265   14.084 -10.50780 17.11718 
1 1 1   19    7   14 o   23.984   9.3526   6.6307   7.6184   7.0109   9.7081   6.0213   12.291   25.405   10.338   26.182   11.205 -0.7767811 15.24563 
1 1 1   19    7   15 o   25.937   10.052   8.6206   8.7593   17.316   9.8325 -24.8146   19.280   33.436   10.890   21.464   10.590 11.97162 15.19014 
1 1 1   19    7   16 o   23.192   9.1932   6.1934   7.4674   6.1424   9.4385   6.2787   12.210   24.237   10.062   25.704   11.087 -1.467108 14.97174 
1 1 1   19    7   17 o   29.843   9.6644   13.518   7.7498   14.644   9.7806   11.618   12.704   30.399   10.837   28.386   11.720 2.012611 15.96233 
1 1 1   19    7   18 o   29.886   9.5450   13.772   7.5796   16.261   9.4602   9.3106   12.667   31.526   10.693   26.710   11.401 4.816660 15.63070 
1 1 1   19    7   19 o   22.380   10.091   2.3451   11.243   42.840   23.722  -9.3875   12.769   39.115   16.067   19.373   9.3458 19.74184 18.58702 
1 1 1   19    7   20 o   19.149   9.0933  -5.1361   11.095   5.1922   24.538  -7.7905   12.440   26.979   13.000   19.328   9.2988 7.651203 15.98328 
1 1 1   19    7   21 o   25.572   10.740   10.200   10.937   7.1754   23.883   11.003   12.303   26.602   12.820   26.165   11.204 0.4373474 17.02598 
1 1 1   19    7   22 o   19.346   9.1159  -2.4184   10.752 -34.2835   24.437   5.2317   11.974   20.491   10.363   22.940   10.372 -2.449533 14.66211 
1 1 1   19    7   23 o   23.960   10.462   8.7260   11.150   12.572   25.292   7.7980   12.423   26.323   12.805   23.755   10.669 2.568798 16.66727 
1 1 1   19    7   24 f   16.142   7.7278  -5.1234   8.3553   19.936   25.030  -8.2658   8.8637   26.969   13.028   15.588   7.5826 11.38033 15.07434 
1 1 1   19    7   25 o   20.494   9.1203   4.5346   8.8594   6.1379   26.165   4.3269   9.4155   24.119   11.977   20.608   9.2689 3.510805 15.14494 
1 1 1   19    7   26 o   20.518   9.1136   5.1669   8.8053 -15.7956   26.207   7.8344   9.3488   21.137   10.695   22.115   9.6193 -0.9771385 14.38448 
1 1 1   19    7   27 o   26.265   10.150   14.491   8.9106   6.3158   25.265   15.652   9.5225   22.840   11.410   26.759   10.450 -3.919268 15.47248 
1 1 1   19    7   28 o   18.704   8.6382   2.6091   8.9015  -6.6280   25.677   3.8709   9.4900   20.914   10.582   19.478   8.9682 1.435902 13.87127 
1 1 1   19    7   29 f   20.450   9.1626   6.8749   9.1050 -17.5277   25.886   10.320   9.7266   19.521   9.9510   22.255   9.7429 -2.734661 13.92650 
1 1 1   19    8    0 o   28.059   14.415   14.499   12.126   14.499   12.126   14.499   12.126   28.059   14.415   28.059   14.415 0.000000 0.000000 
1 1 1   19    8    1 o   13.737   6.7763 -15.0322   7.8811   6.0166   10.908 -38.0211   11.399   25.868   10.784   13.498   6.8534 12.37002 12.77766 
1 1 1   19    8    2 f   32.086   10.049   14.739   8.4363   8.8021   11.380   21.983   12.571   27.816   11.238   37.536   12.317 -9.720198 16.67374 
1 1 1   19    8    3 o   62.529   6.0577   49.511   8.8036   49.645   11.926   49.349   13.050   60.555   8.6102   59.411   9.6645 1.143421 12.94366 
1 1 1   19    8    4 o   39.970   9.3274   22.557   8.6146   31.827   12.009   12.728   12.365   46.091   11.184   30.563   11.916 15.52718 16.34199 
1 1 1   19    8    5 o   46.669   8.0611   29.369   8.5344   29.717   11.716   28.976   12.457   44.361   11.215   43.153   11.886 1.207882 16.34177 
1 1 1   19    8    6 o   31.780   10.009   14.662   8.3569   14.624   11.262   14.709   12.466   31.548   11.577   31.706   12.067 -0.1575089 16.72228 
1 1 1   19    8    7 o   33.120   9.8723   16.051   8.2747   27.543   11.388   3.1939   12.045   42.348   11.238   24.678   10.822 17.67015 15.60166 
1 1 1   19    8    8 f   37.805   10.052   21.183   9.0988   14.600   12.968   27.566   12.769   31.338   12.207   41.147   12.264 -9.809334 17.30346 
1 1 1   19    8    9 o   44.687   8.7739   28.084   8.8988   24.619   12.884   31.244   12.305   38.403   12.464   44.404   11.634 -6.001732 17.04972 
1 1 1   19    8   10 o   12.882   6.4756 -22.9832   8.7642 -18.3340   9.8138 -41.2977   19.478   15.003   7.4305   19.133   9.6227 -4.129499 12.15763 
1 1 1   19    8   11 o   35.009   10.424   19.064   9.2292   26.388   10.509  -5.6277   19.297   41.067   10.748   25.042   11.921 16.02461 16.05054 
1 1 1   19    8   12 o   42.114   10.769   28.079   10.717   32.108   22.350   26.876   12.212   37.587   15.534   39.643   12.033 -2.055775 19.64923 
1 1 1   19    8   13 o   22.824   10.051   3.3649   10.487   27.017   21.517  -4.0038   12.010   34.989   14.896   20.785   9.7436 14.20379 17.79927 
1 1 1   19    8   14 o   23.704   9.5497   7.0900   8.1913   6.8356   9.6207   7.7605   15.618   24.115   10.097   26.660   11.969 -2.545040 15.65890 
1 1 1   19    8   15 o   26.127   10.300   10.273   9.3266   10.273   9.3266   0.0000   0.0000   26.127   10.300  ?   ?  0.000000 10.30025 
1 1 1   19    8   16 o   19.521   9.1377  -2.7462   10.497  -3.0025   22.901  -2.6780   11.811   25.042   12.183   20.459   9.6137 4.583391 15.51920 
1 1 1   19    8   17 o   30.042   11.319   16.885   10.899   8.1015   25.285   18.890   12.079   26.972   13.045   30.979   11.857 -4.006943 17.62895 
1 1 1   19    8   18 o   20.068   9.3171  -0.2237   10.558   0.9563   23.828  -0.5120   11.777   24.912   12.186   20.670   9.6767 4.241911 15.56075 
1 1 1   19    8   19 f   24.834   10.513   10.312   10.616   31.298   24.242   5.3329   11.808   30.564   14.165   22.606   10.253 7.958117 17.48617 
1 1 1   19    8   20 o   18.752   8.8609  -1.9734   10.289  -3.4875   23.705  -1.6219   11.421   23.118   11.467   19.536   9.2623 3.582045 14.74030 
1 1 1   19    8   21 o   26.183   9.8905   12.826   8.3352   12.935   23.847   12.811   8.8964   25.142   12.275   25.943   10.109 -0.8014145 15.90218 
1 1 1   19    8   22 o   22.829   9.4715   8.9145   8.3564 -11.8216   23.993   11.777   8.9145   21.233   10.679   24.790   9.9712 -3.557549 14.61036 
1 1 1   19    8   23 o   31.924   10.158   20.217   8.5908   50.881   25.129   16.159   9.1416   31.190   14.443   27.625   10.374 3.564526 17.78266 
1 1 1   19    8   24 o   19.512   8.7701   4.4185   8.4128   9.0862   25.280   3.8372   8.9213   22.833   11.408   19.408   8.8450 3.424623 14.43496 
1 1 1   19    8   25 o   18.229   8.4175   2.3074   8.4480  -4.3192   24.569   3.1959   8.9966   20.747   10.480   18.853   8.6990 1.893778 13.62029 
1 1 1   19    8   26 o   17.401   8.1707   0.9136   8.5049   28.307   24.920  -2.6977   9.0482   24.043   11.895   16.402   7.9011 7.640833 14.28036 
1 1 1   19    8   27 o   17.222   8.1161   1.0905   8.5274 -35.8290   24.590   6.1373   9.0916   17.433   8.9472   19.568   8.9221 -2.134752 12.63555 
1 1 1   19    8   28 o   18.076   8.4155   3.7192   8.7096 -27.4814   25.969   7.6735   9.2450   17.834   9.1558   19.923   9.0506 -2.089092 12.87404 
1 1 1   19    9    0 o   16.541   10.949  -1.7161   11.163  -1.7161   11.163  -1.7161   11.163   16.541   10.949   16.541   10.949 0.000000 0.000000 
1 1 1   19    9    1 o   30.954   9.8193   14.762   8.0318   26.021   11.262   3.1074   11.458   39.509   11.448   23.380   10.390 16.12811 15.46010 
1 1 1   19    9    2 o   44.796   8.2699   28.455   8.3981   16.618   11.541   41.776   12.243   31.506   11.691   52.113   10.346 -20.60787 15.61178 
1 1 1   19    9    3 o   26.284   9.6701   10.006   7.8653   11.248   10.948   8.6822   11.307   27.670   11.078   26.158   10.949 1.512609 15.57563 
1 1 1   19    9    4 o   26.757   9.7563   10.588   7.9805   21.116   11.309   0.1454   11.263   34.943   11.692   21.805   9.9378 13.13791 15.34456 
1 1 1   19    9    5 o   22.088   9.1897   4.9489   7.8978   4.4379   10.801   5.5360   11.577   23.452   10.267   24.394   10.656 -0.9424629 14.79708 
1 1 1   19    9    6 o   21.590   9.2457   3.8675   8.3787   1.9556   12.083   5.6380   11.628   22.897   10.380   24.347   10.656 -1.450106 14.87610 
1 1 1   19    9    7 o   31.425   10.012   15.879   8.3428   14.070   11.999   17.571   11.608   29.032   11.607   31.497   11.717 -2.465193 16.49282 
1 1 1   19    9    8 o   33.273   10.561   18.581   9.2902   15.925   10.759   26.368   18.420   30.286   11.278   34.127   14.103 -3.840542 18.05760 
1 1 1   19    9    9 o   17.544   8.2704  -4.5691   8.8673  -6.5979   10.191   1.7553   17.993   18.021   8.6017   24.866   11.740 -6.845648 14.55410 
1 1 1   19    9   10 o   23.276   9.2860   7.4139   7.6640   7.7144   10.037   6.9938   11.868   24.208   10.234   24.394   10.719 -0.1858253 14.81960 
1 1 1   19    9   11 o   24.886   9.3750   9.5599   7.4767   0.9026   9.9039   21.032   11.401   20.396   9.3047   33.011   11.708 -12.61482 14.95499 
1 1 1   19    9   12 o   22.760   9.1607   7.2625   7.5298   3.6755   10.026   11.903   11.404   21.575   9.6442   26.362   11.012 -4.787790 14.63785 
1 1 1   19    9   13 o   22.402   9.8515   5.7533   10.044   13.730   21.559   3.5420   11.351   26.954   12.764   21.889   9.9763 5.065300 16.19999 
1 1 1   19    9   14 o   31.322   11.113   19.474   10.272   31.274   21.740   16.083   11.655   31.162   14.044   28.094   11.366 3.068375 18.06651 
1 1 1   19    9   15 o   25.318   11.313   12.064   13.780   45.563   21.956  -9.7071   17.700   35.289   15.036   20.491   10.117 14.79760 18.12254 
1 1 1   19    9   16 f   26.976   10.810   15.026   10.436   13.942   22.986   15.308   11.713   25.347   12.302   26.707   11.158 -1.359776 16.60839 
1 1 1   19    9   17 o   18.080   8.4985  -0.8582   9.2426   30.644   24.472  -6.0996   9.9819   27.816   13.292   16.831   8.1541 10.98530 15.59350 
1 1 1   19    9   18 o   21.489   9.4094   7.1108   9.0765   8.8084   23.919   6.8252   9.8103   23.417   11.598   21.466   9.5717 1.951958 15.03773 
1 1 1   19    9   19 o   15.172   7.3245  -5.1547   7.8760  -0.5300   23.929  -5.7166   8.3407   21.735   10.894   15.381   7.4524 6.353521 13.19944 
1 1 1   19    9   20 o   24.279   9.6649   12.157   8.2856   43.112   23.524   7.7732   8.8529   28.502   13.447   21.256   9.3005 7.246208 16.34982 
1 1 1   19    9   21 o   23.436   9.5465   11.526   8.2883  -1.9878   23.633   13.421   8.8504   20.660   10.417   24.539   9.9123 -3.878485 14.37961 
1 1 1   19    9   22 o   21.982   9.3304   10.004   8.3978  -0.6704   24.050   11.487   8.9619   20.391   10.309   22.769   9.6502 -2.378147 14.12078 
1 1 1   19    9   23 o   23.279   9.5562   12.483   8.3862   24.717   24.499   10.859   8.9254   22.696   11.322   21.985   9.4808 0.7107124 14.76758 
1 1 1   19    9   24 o   16.730   7.9191   0.9074   8.2816   9.3611   24.539  -0.1791   8.7978   20.404   10.327   16.573   7.9330 3.830183 13.02196 
1 1 1   19    9   25 o   17.082   8.0571   2.3061   8.4362  -3.2679   24.159   3.0801   9.0030   18.794   9.5833   17.556   8.2936 1.237835 12.67370 
1 1 1   19    9   26 o   16.195   7.7736   0.4672   8.5785   8.2307   24.574  -0.6102   9.1544   19.259   9.8062   16.085   7.7966 3.174055 12.52797 
1 1 1   19   10    0 o   47.537   11.817   32.835   11.441   32.835   11.441   32.835   11.441   47.537   11.817   47.537   11.817 0.000000 0.000000 
1 1 1   19   10    1 o   13.615   6.6810 -10.1869   7.3361 -13.7943   10.265  -6.4209   10.488   15.581   7.6951   17.695   8.5194 -2.113585 11.48013 
1 1 1   19   10    2 o   26.835   9.6169   12.416   7.7113   6.6719   10.317   19.685   11.607   22.791   10.005   30.674   11.651 -7.882357 15.35699 
1 1 1   19   10    3 o   30.280   10.068   16.510   8.3885   26.288   12.257   7.8942   11.505   34.939   12.159   23.638   10.462 11.30134 16.04077 
1 1 1   19   10    4 o   21.696   9.2266   6.1197   8.2394  -0.2398   11.948   11.887   11.377   20.453   9.6291   25.589   10.861 -5.135750 14.51472 
1 1 1   19   10    5 o   27.128   10.739   14.233   10.178   17.927   11.974   4.6153   19.320   28.894   11.579   23.908   11.524 4.985159 16.33647 
1 1 1   19   10    6 o   25.331   9.9592   11.463   8.6972   9.2036   9.8789   19.250   18.338   23.743   10.100   27.558   12.606 -3.815758 16.15338 
1 1 1   19   10    7 o   21.426   8.9040   6.5237   7.4023   8.1746   10.058   4.5726   10.934   23.014   9.9940   21.494   9.7942 1.520643 13.99308 
1 1 1   19   10    8 o   31.399   9.4084   17.412   7.5009   13.416   9.9941   22.566   11.351   26.050   10.530   31.797   11.629 -5.747410 15.68774 
1 1 1   19   10    9 o   18.120   8.5632  -1.5910   9.6135 -56.0033   21.594   11.860   10.736   16.660   8.5389   24.682   10.515 -8.021914 13.54544 
1 1 1   19   10   10 o   24.336   10.222   11.490   9.9111 -17.4516   20.165   20.709   11.381   19.524   9.8155   29.704   11.473 -10.18001 15.09894 
1 1 1   19   10   11 o   25.861   10.444   14.225   9.8222   37.384   21.131   7.8419   11.093   30.075   13.670   22.165   10.006 7.909712 16.94113 
1 1 1   19   10   12 o   27.080   10.678   16.630   10.024   12.696   21.011   17.789   11.405   23.603   11.523   26.967   11.116 -3.364443 16.01111 
1 1 1   19   10   13 o   21.824   9.6768   8.4619   9.8850   45.877   21.016  -2.1674   11.201   31.458   14.020   18.162   8.7596 13.29574 16.53134 
1 1 1   19   10   14 f   36.321   9.3178   24.409   8.0045   29.847   21.714   23.554   8.6109   25.944   12.430   34.176   10.041 -8.232252 15.97930 
1 1 1   19   10   15 o   18.793   8.7681   3.0237   9.5351  -6.3364   21.634   5.2804   10.623   19.837   9.9978   19.970   9.2961 -0.1325722 13.65180 
1 1 1   19   10   16 o   21.306   9.3270   8.9941   8.9135   0.0000   0.0000   8.9941   8.9135  ?   ?    21.306   9.3270 0.000000 9.326974 
1 1 1   19   10   17 o   18.880   8.5457   5.0795   8.1520 -12.1591   24.379   7.2496   8.6499   19.069   9.7151   20.078   8.9678 -1.008728 13.22135 
1 1 1   19   10   18 o   12.932   6.4448 -10.9957   7.8538 -45.4309   22.807  -6.3629   8.3655   16.185   8.3183   14.501   7.1194 1.683941 10.94900 
1 1 1   19   10   19 o   21.017   9.0585   9.8032   8.1399   41.947   23.716   5.5110   8.6664   24.325   11.951   18.685   8.5909 5.639643 14.71871 
1 1 1   19   10   20 o   18.394   8.4066   5.6293   8.1306 -57.4790   23.178   14.484   8.6823   15.212   7.8454   23.417   9.6800 -8.204659 12.46005 
1 1 1   19   10   21 o   22.538   9.8119   15.088   9.7433   18.352   24.090   14.449   10.654   20.106   10.182   21.712   9.8035 -1.605347 14.13456 
1 1 1   19   10   22 o   17.031   8.2173   2.7494   9.8820   5.6424   23.982   2.1577   10.846   18.540   9.4623   17.066   8.3205 1.473530 12.60027 
1 1 1   19   10   23 o   20.467   9.0546   11.773   8.6073  -6.6525   23.762   14.556   9.2344   17.253   8.8509   21.620   9.4782 -4.366489 12.96819 
1 1 1   19   10   24 o   15.405   7.5037   0.1226   8.7632   29.273   24.591  -4.1176   9.3789   19.418   9.8796   14.557   7.2191 4.860539 12.23608 
1 1 1   19   11    0 o   21.591   13.154   7.9037   12.574   7.9037   12.574   7.9037   12.574   21.591   13.154   21.591   13.154 0.000000 0.000000 
1 1 1   19   11    1 o   19.519   8.6678   5.5593   7.9604   4.2831   12.200   6.5055   10.505   19.927   9.4839   20.417   9.4135 -0.4901409 13.36255 
1 1 1   19   11    2 o   28.755   11.030   21.363   10.466   13.318   12.292   42.574   19.959   23.123   10.477   29.492   13.358 -6.369413 16.97686 
1 1 1   19   11    3 o   16.012   7.7345  -3.5401   8.8158  -4.9817   9.9680   1.6363   18.889   16.302   7.9543   20.346   10.116 -4.043486 12.86877 
1 1 1   19   11    4 o   27.890   10.683   19.512   9.8098   18.383   20.187   19.861   11.224   23.072   11.271   26.733   11.024 -3.661337 15.76626 
1 1 1   19   11    5 o   18.869   8.7733   3.8767   9.4167   3.2722   20.024   4.0484   10.670   20.487   10.223   19.260   9.0774 1.226408 13.67130 
1 1 1   19   11    6 o   23.855   10.054   13.938   9.6421   14.112   20.697   13.889   10.897   21.948   10.856   23.280   10.249 -1.331657 14.92928 
1 1 1   19   11    7 o   16.480   7.9926  -2.7608   9.6538   6.4584   20.186  -5.4946   10.992   20.607   10.280   16.448   8.0923 4.158924 13.08270 
1 1 1   19   11    8 f   24.520   10.251   15.914   9.8942   1.1320   20.737   20.271   11.258   19.754   9.9344   26.061   10.918 -6.306133 14.76115 
1 1 1   19   11    9 o   20.711   9.3014   9.1702   9.4417   19.962   19.573   5.8974   10.779   22.304   10.938   19.376   9.1295 2.927755 14.24750 
1 1 1   19   11   10 o   30.421   9.7466   20.558   7.8984  -3.8955   19.543   25.332   8.6350   18.627   9.4021   33.650   10.097 -15.02326 13.79693 
1 1 1   19   11   11 o   15.421   7.3892  -1.3600   7.6781 -32.2841   19.527   4.2958   8.3507   15.851   8.1240   18.009   8.3346 -2.158448 11.63899 
1 1 1   19   11   12 o   22.794   9.3082   12.695   7.9042   22.848   19.571   10.716   8.6402   21.847   10.758   21.093   9.2097 0.7541695 14.16174 
1 1 1   19   11   13 o   17.236   8.0401   3.4919   8.0111  -7.7520   19.687   5.7233   8.7700   17.600   8.9434   18.345   8.5081 -0.7448330 12.34394 
1 1 1   19   11   14 o   12.437   6.2287 -11.1863   7.7472 -15.1939   18.970 -10.3841   8.4872   16.564   8.4502   13.167   6.5834 3.396141 10.71197 
1 1 1   19   11   15 o   15.495   7.5827  -1.9333   9.2546   27.798   20.070  -9.9618   10.430   21.307   10.565   14.297   7.1697 7.010204 12.76842 
1 1 1   19   11   16 o   15.014   7.3911  -3.0552   9.2135   25.610   20.860 -10.0026   10.269   20.363   10.201   14.062   7.0608 6.300261 12.40663 
1 1 1   19   11   17 o   23.336   9.5313   16.260   8.2896   1.4063   23.578   18.355   8.8549   17.566   8.9979   24.092   9.8467 -6.525679 13.33862 
1 1 1   19   11   18 o   11.990   6.0519 -12.8647   8.0971 -19.0098   21.685 -11.8691   8.7284   15.797   8.1183   12.591   6.3465 3.205289 10.30456 
1 1 1   19   11   19 o   14.694   7.1918  -0.8309   8.3370 -63.1392   22.719   8.8650   8.9623   13.713   7.1026   18.074   8.4551 -4.361391 11.04244 
1 1 1   19   11   20 o   19.426   8.7973   12.413   8.6520 -21.0237   22.918   17.971   9.3434   15.305   7.8890   21.758   9.5366 -6.453732 12.37673 
1 1 1   19   11   21 o   15.045   7.3638   1.5473   8.7394   28.486   22.579  -3.1997   9.4782   18.051   9.2098   14.127   7.0465 3.924114 11.59623 
1 1 1   19   12    0 o   27.797   16.467   19.643   18.641   19.643   18.641   19.643   18.641   27.797   16.467   27.797   16.467 0.000000 0.000000 
1 1 1   19   12    1 o   16.234   7.8357   1.9755   9.0063 -15.2702   18.515   7.3210   10.308   15.875   8.1192   18.097   8.6415 -2.221818 11.85735 
1 1 1   19   12    2 o   15.895   7.8656  -1.2448   10.913  -0.0219   18.949  -1.8517   13.349   17.284   8.7821   16.349   8.1864 0.9351501 12.00592 
1 1 1   19   12    3 o   21.311   9.7456   16.760   10.947   2.3617   19.390   23.496   13.263   17.497   8.8896   22.346   10.397 -4.848980 13.67956 
1 1 1   19   12    4 o   15.382   7.5479  -1.0290   9.3607 -14.8439   19.774   2.9609   10.627   16.008   8.2025   16.729   8.1735 -0.7212391 11.57957 
1 1 1   19   12    5 o   17.433   8.2902   5.9983   9.2842 -19.7853   19.009   14.076   10.639   15.442   7.9213   20.172   9.3611 -4.730619 12.26279 
1 1 1   19   12    6 o   28.526   9.7143   21.669   7.8085   33.408   19.807   19.508   8.4967   20.874   10.375   25.133   9.8557 -4.258537 14.31028 
1 1 1   19   12    7 o   17.364   8.0696   6.3232   7.9519  -5.2629   19.548   8.6206   8.7047   16.447   8.4060   18.292   8.4811 -1.845741 11.94109 
1 1 1   19   12    8 o   13.541   6.6912  -4.3842   7.7995  -0.3451   19.365  -5.1662   8.5211   16.711   8.5266   13.739   6.8251 2.971748 10.92179 
1 1 1   19   12    9 o   13.055   6.4886  -5.8996   7.7435 -30.3769   18.170  -0.4673   8.5598   14.187   7.2987   14.860   7.2762 -0.6724081 10.30603 
1 1 1   19   12   10 o   18.443   8.3885   9.5240   7.9731   39.949   19.073   3.0818   8.7767   21.129   10.445   15.838   7.6667 5.291028 12.95702 
1 1 1   19   12   11 o   11.838   5.9747 -11.4291   7.8784  -5.4388   18.423 -12.7698   8.7155   15.709   8.0392   12.144   6.1471 3.564798 10.12009 
1 1 1   19   12   12 o   15.939   7.6099   4.5867   7.9877 -31.4757   18.733   12.600   8.8307   13.879   7.1530   19.071   8.7329 -5.192595 11.28839 
1 1 1   19   12   13 o   18.269   8.3554   10.572   8.0498 -12.9409   19.537   15.380   8.8346   14.938   7.6787   20.144   9.0254 -5.205831 11.84990 
1 1 1   19   12   14 o   12.511   6.2792  -7.0834   8.0779  -8.2199   19.571  -6.8499   8.8687   15.037   7.7278   12.943   6.5072 2.094297 10.10256 
1 1 1   19   12   15 o   14.683   7.3002   1.2016   9.8310   7.5050   20.430  -0.6979   11.215   15.866   8.1439   14.558   7.3191 1.307884 10.94955 
1 1 1   19   12   16 o   15.089   7.4488   4.0482   9.5822   31.899   19.830  -4.4364   10.945   17.573   8.9340   13.735   6.9450 3.837569 11.31592 
1 1 1   19   12   17 o   14.041   6.9658   0.9055   8.7619   0.7114   21.466   0.9443   9.5978   14.945   7.7006   14.195   7.0822 0.7506752 10.46210 
1 1 1   19   13    0 o   21.919   14.351   10.304   18.378   10.304   18.378   10.304   18.378   21.919   14.351   21.919   14.351 0.000000 0.000000 
1 1 1   19   13    1 o   16.367   8.1859   14.997   13.172   4.4860   18.320   26.245   18.951   14.886   7.6449   16.543   8.4401 -1.656637 11.38776 
1 1 1   19   13    2 o   16.140   7.8330   9.8281   9.3177   10.088   18.406   9.7384   10.804   15.262   7.8267   15.807   7.8229 -0.5452957 11.06596 
1 1 1   19   13    3 o   16.645   8.0491   12.009   9.6143   42.056   18.886   1.4985   11.170   18.026   9.1156   14.244   7.1797 3.781252 11.60352 
1 1 1   19   13    4 o   17.852   8.4875   16.169   9.7218   22.308   18.630   13.872   11.396   16.090   8.2222   16.452   8.1221 -0.3626080 11.55739 
1 1 1   19   13    5 o   13.027   6.5773  -3.7748   9.5993   14.925   17.860 -11.3718   11.383   15.473   7.9183   12.532   6.4058 2.941293 10.18495 
1 1 1   19   13    6 o   13.469   6.7073   0.3446   8.4399   9.8767   18.565  -2.1385   9.4757   14.952   7.6794   13.208   6.6515 1.744173 10.15947 
1 1 1   19   13    7 o   13.208   6.6355  -1.2914   9.1373   25.119   19.283  -8.9387   10.376   15.863   8.1266   12.393   6.3160 3.470559 10.29234 
1 1 1   19   13    8 o   20.950   9.0459   20.251   8.1466   11.536   17.989   22.499   9.1373   14.844   7.6205   20.478   9.1767 -5.634691 11.92828 
1 1 1   19   13    9 o   11.387   5.7750  -8.5234   7.9316 -17.3419   17.803  -6.3396   8.8594   12.985   6.7040   12.110   6.1373 0.8753014 9.089028 
1 1 1   19   13   10 o   15.906   7.6107   10.490   8.0809   14.659   18.214   9.4682   9.0169   14.735   7.5695   15.259   7.4710 -0.5242805 10.63549 
1 1 1   19   13   11 o   18.108   8.3590   16.909   8.3217   13.767   19.267   17.630   9.2266   14.438   7.4322   17.493   8.3027 -3.054888 11.14326 
1 1 1   19   13   12 o   13.956   6.8981   5.3368   8.3069   2.0255   19.327   6.0871   9.2001   13.632   7.0359   14.072   7.0071 -0.4399862 9.929887 
1 1 1   20    0    0 o  121.421   8.5235  177.191   24.083  177.191   24.083  177.191   24.083  121.421   8.5235  121.421   8.5235 0.000000 0.000000 
1 1 1   20    0    1 o   32.078   15.809   18.609   14.277   18.609   14.277   18.609   14.277   32.078   15.809   32.078   15.809 0.000000 0.000000 
1 1 1   20    0    2 o   25.442   14.709   10.137   14.284   10.137   14.284   10.137   14.284   25.442   14.709   25.442   14.709 0.000000 0.000000 
1 1 1   20    0    3 o   30.874   15.790   17.258   14.511   17.258   14.511   17.258   14.511   30.874   15.790   30.874   15.790 0.000000 0.000000 
1 1 1   20    0    4 o   12.273   8.8977 -27.8371   13.944 -27.8371   13.944 -27.8371   13.944   12.273   8.8977   12.273   8.8977 0.000000 0.000000 
1 1 1   20    0    5 o   22.923   15.032  -1.6092   20.280  -1.6092   20.280  -1.6092   20.280   22.923   15.032   22.923   15.032 0.000000 0.000000 
1 1 1   20    0    6 o   31.270   18.089   16.123   21.619   16.123   21.619   16.123   21.619   31.270   18.089   31.270   18.089 0.000000 0.000000 
1 1 1   20    0    7 o   12.157   8.8362 -29.9415   14.233 -29.9415   14.233 -29.9415   14.233   12.157   8.8362   12.157   8.8362 0.000000 0.000000 
1 1 1   20    0    8 f   12.952   9.3229 -23.8812   14.024 -23.8812   14.024 -23.8812   14.024   12.952   9.3229   12.952   9.3229 0.000000 0.000000 
1 1 1   20    0    9 o   79.318   8.5867   77.852   15.555   77.852   15.555   77.852   15.555   79.318   8.5867   79.318   8.5867 0.000000 0.000000 
1 1 1   20    0   10 o   30.924   15.601   17.596   14.054   17.596   14.054   17.596   14.054   30.924   15.601   30.924   15.601 0.000000 0.000000 
1 1 1   20    0   11 o   49.594   14.263   36.495   14.438   36.495   14.438   36.495   14.438   49.594   14.263   49.594   14.263 0.000000 0.000000 
1 1 1   20    0   12 o   11.928   8.6120 -22.3873   12.401 -22.3873   12.401 -22.3873   12.401   11.928   8.6120   11.928   8.6120 0.000000 0.000000 
1 1 1   20    0   13 o   23.941   13.930   9.2206   12.935   9.2206   12.935   9.2206   12.935   23.941   13.930   23.941   13.930 0.000000 0.000000 
1 1 1   20    0   14 o   25.780   15.219   10.613   15.825   10.613   15.825   10.613   15.825   25.780   15.219   25.780   15.219 0.000000 0.000000 
1 1 1   20    0   15 o   24.076   14.812   7.4211   16.298   7.4211   16.298   7.4211   16.298   24.076   14.812   24.076   14.812 0.000000 0.000000 
1 1 1   20    0   16 o   26.342   14.268   12.924   12.393   12.924   12.393   12.924   12.393   26.342   14.268   26.342   14.268 0.000000 0.000000 
1 1 1   20    0   18 o   28.044   14.665   15.294   12.708   15.294   12.708   15.294   12.708   28.044   14.665   28.044   14.665 0.000000 0.000000 
1 1 1   20    0   19 o   17.018   11.349  -2.1600   12.372  -2.1600   12.372  -2.1600   12.372   17.018   11.349   17.018   11.349 0.000000 0.000000 
1 1 1   20    0   20 o   19.702   12.440   4.0107   12.290   4.0107   12.290   4.0107   12.290   19.702   12.440   19.702   12.440 0.000000 0.000000 
1 1 1   20    0   21 o   54.719   11.427   42.317   12.970   42.317   12.970   42.317   12.970   54.719   11.427   54.719   11.427 0.000000 0.000000 
1 1 1   20    0   22 o   15.528   10.572  -4.3040   11.838  -4.3040   11.838  -4.3040   11.838   15.528   10.572   15.528   10.572 0.000000 0.000000 
1 1 1   20    0   23 o   17.836   11.615   1.7648   11.804   1.7648   11.804   1.7648   11.804   17.836   11.615   17.836   11.615 0.000000 0.000000 
1 1 1   20    0   24 o   16.258   10.808  -0.4016   11.060  -0.4016   11.060  -0.4016   11.060   16.258   10.808   16.258   10.808 0.000000 0.000000 
1 1 1   20    0   25 f   28.246   17.122   20.430   21.072   20.430   21.072   20.430   21.072   28.246   17.122   28.246   17.122 0.000000 0.000000 
1 1 1   20    0   26 o   32.578   14.065   21.494   11.097   21.494   11.097   21.494   11.097   32.578   14.065   32.578   14.065 0.000000 0.000000 
1 1 1   20    0   27 o   12.581   8.8314  -7.6109   10.001  -7.6109   10.001  -7.6109   10.001   12.581   8.8314   12.581   8.8314 0.000000 0.000000 
1 1 1   20    0   28 o   14.276   9.6969  -1.8414   9.8427  -1.8414   9.8427  -1.8414   9.8427   14.276   9.6969   14.276   9.6969 0.000000 0.000000 
1 1 1   20    0   29 f   19.970   11.926   9.0147   9.9224   9.0147   9.9224   9.0147   9.9224   19.970   11.926   19.970   11.926 0.000000 0.000000 
1 1 1   20    0   30 o   18.857   11.512   7.9692   9.6773   7.9692   9.6773   7.9692   9.6773   18.857   11.512   18.857   11.512 0.000000 0.000000 
1 1 1   20    1    0 o   22.197   13.644   5.2350   13.805   5.2350   13.805   5.2350   13.805   22.197   13.644   22.197   13.644 0.000000 0.000000 
1 1 1   20    1    1 f   28.799   10.823   9.2914   9.9538   2.0251   13.821   17.122   14.348   27.100   11.742   36.135   13.096 -9.034977 17.58895 
1 1 1   20    1    2 o   37.697   10.847   19.377   10.142   36.987   13.991  -0.1246   14.724   51.619   11.776   26.818   11.855 24.80025 16.70962 
1 1 1   20    1    3 o   60.967   7.5232   46.932   10.567   53.798   14.668   39.524   15.235   63.699   10.122   52.909   12.443 10.78921 16.03996 
1 1 1   20    1    4 o   32.918   11.123   14.217   10.237   18.318   14.092   9.6325   14.898   36.804   13.020   31.607   12.828 5.197416 18.27781 
1 1 1   20    1    5 f   31.095   12.742   8.8351   14.877   19.662   21.899  -0.4435   20.273   39.109   15.664   30.317   13.622 8.792177 20.75853 
1 1 1   20    1    6 o   22.627   10.716 -12.8512   15.202 -28.1639   23.284  -1.4758   20.069   25.326   12.312   29.766   13.446 -4.439585 18.23176 
1 1 1   20    1    7 o   37.751   11.131   19.808   10.564   33.279   14.527   4.6878   15.391   47.923   12.682   29.147   12.508 18.77655 17.81217 
1 1 1   20    1    8 o   21.800   9.7090  -1.4814   10.061   5.7603   13.921  -9.4009   14.558   28.643   12.077   22.975   10.757 5.667828 16.17286 
1 1 1   20    1    9 o   25.252   10.405   4.7937   9.9883  -4.1361   13.629   15.154   14.681   23.924   10.914   34.241   13.080 -10.31783 17.03559 
1 1 1   20    1   10 o   64.527   6.9643   52.663   10.409   63.039   14.410   41.338   15.054   69.072   9.0838   53.373   12.244 15.69902 15.24539 
1 1 1   20    1   11 o   22.868   9.9018   1.3834   9.8166  -2.8574   13.642   5.9369   14.136   24.213   10.997   28.458   12.093 -4.244791 16.34611 
1 1 1   20    1   12 o   44.004   9.5856   26.639   9.6471   26.245   13.309   27.075   14.003   41.704   12.541   42.104   12.907 -0.4000053 17.99614 
1 1 1   20    1   13 o   34.636   10.501   17.116   9.3046   25.596   13.175   8.6784   13.142   40.909   12.516   28.999   11.940 11.91039 17.29816 
1 1 1   20    1   14 o   38.573   11.970   22.639   12.003   10.947   15.483   40.246   19.000   30.910   12.864   48.232   15.076 -17.32252 19.81838 
1 1 1   20    1   15 o   51.714   10.753   38.933   12.661   51.162   16.469   21.255   19.800   57.576   12.510   36.376   14.779 21.20060 19.36315 
1 1 1   20    1   16 o   40.413   9.9456   23.727   9.3960   24.333   12.889   23.039   13.727   38.859   12.451   37.536   12.879 1.322811 17.91319 
1 1 1   20    1   18 o   19.698   8.9573  -1.6169   9.0857  -2.8386   12.028   0.0065   13.865   21.688   10.025   24.006   10.974 -2.318663 14.86372 
1 1 1   20    1   19 o   14.866   7.3162 -14.7527   9.0088 -24.5941   11.887  -1.4730   13.808   15.677   7.8309   23.117   10.705 -7.440487 13.26373 
1 1 1   20    1   20 o   44.724   9.1397   29.578   9.2961   28.270   12.393   31.262   14.057   40.142   12.108   41.019   12.988 -0.8777351 17.75656 
1 1 1   20    1   21 o   26.529   10.136   10.663   8.8169   14.154   11.981   6.5397   13.022   29.049   11.603   25.152   11.132 3.896944 16.07959 
1 1 1   20    1   22 o   22.118   9.3797   5.1774   8.4742  -9.6651   11.323   24.076   12.777   18.015   8.7175   35.064   12.399 -17.04840 15.15664 
1 1 1   20    1   23 o   17.469   8.1602  -2.9085   8.2993 -13.1655   10.957   10.897   12.712   16.618   8.1564   26.223   11.311 -9.604805 13.94518 
1 1 1   20    1   24 o   21.583   9.1208   5.5690   7.9679  -3.0120   10.239   18.743   12.687   18.810   8.8733   30.068   11.963 -11.25844 14.89424 
1 1 1   20    1   25 o   65.131   11.692   78.068   17.265   78.772   25.771   77.494   23.256   46.877   17.455   51.002   16.754 -4.125721 24.19449 
1 1 1   20    1   26 o   22.413   10.739   1.8506   16.217  -5.2079   24.283   7.5325   21.787   22.986   11.435   24.640   11.963 -1.654161 16.54926 
1 1 1   20    1   27 o   18.771   8.4248   2.3538   7.7330  -2.7527   10.381   8.7208   11.591   18.293   8.7176   23.258   10.385 -4.965603 13.55917 
1 1 1   20    1   28 o   21.824   9.0278   7.6705   7.5593   6.5599   10.191   9.0291   11.271   21.605   9.6859   22.922   10.238 -1.317122 14.09356 
1 1 1   20    1   29 o   22.793   9.1279   9.3625   7.4350   13.564   9.9665   4.0902   11.164   25.078   10.369   20.430   9.5170 4.647671 14.07456 
1 1 1   20    1   30 o   19.881   8.5093   5.9136   7.0902   7.6264   9.4043   3.6580   10.792   21.238   9.4268   19.788   9.2635 1.450544 13.21651 
1 1 1   20    2    0 f   45.865   17.379   34.814   17.608   34.814   17.608   34.814   17.608   45.865   17.379   45.865   17.379 0.000000 0.000000 
1 1 1   20    2    1 o   45.243   11.819   28.818   12.724   27.549   17.388   30.280   18.671   43.112   14.497   44.758   15.022 -1.646229 20.87646 
1 1 1   20    2    2 o   18.452   8.8368 -12.7430   10.947 -12.5904   17.314 -12.8445   14.129   24.486   11.547   21.674   10.284 2.811411 15.46237 
1 1 1   20    2    3 o   46.082   10.646   29.101   11.315   40.979   18.662   22.197   14.228   51.913   14.640   39.460   13.111 12.45266 19.65319 
1 1 1   20    2    4 o   26.133   10.827   4.8133   10.896   12.493   17.186  -0.3484   14.089   33.936   13.776   26.021   11.544 7.914938 17.97363 
1 1 1   20    2    5 o   30.585   11.423   11.280   11.053   3.6085   17.100   16.786   14.485   29.705   12.964   35.503   13.113 -5.797899 18.43900 
1 1 1   20    2    6 o   48.013   15.297   36.347   19.477   0.0000   0.0000   36.347   19.477  ?   ?    48.013   15.297 0.000000 15.29717 
1 1 1   20    2    7 o   48.182   15.547   37.312   20.070   0.0000   0.0000   37.312   20.070  ?   ?    48.182   15.547 0.000000 15.54738 
1 1 1   20    2    8 o   45.968   10.636   29.412   11.279   26.394   17.009   31.782   15.070   41.573   14.332   46.014   13.217 -4.440720 19.49586 
1 1 1   20    2    9 o   19.234   9.0613  -8.6489   10.612 -11.1643   15.762  -6.5635   14.352   23.245   10.979   23.518   10.899 -0.2726231 15.47002 
1 1 1   20    2   10 o   25.682   10.681   5.0440   10.664   6.1694   15.696   4.0792   14.534   29.390   12.622   27.760   12.034 1.629965 17.43963 
1 1 1   20    2   11 o   39.718   11.156   22.848   10.859   8.2849   15.827   35.799   14.926   30.270   12.827   48.491   12.866 -18.22024 18.16719 
1 1 1   20    2   12 o   15.626   7.6982 -18.3251   10.058 -22.7670   14.917 -14.6222   13.620   19.418   9.5279   20.166   9.7090 -0.7485237 13.60315 
1 1 1   20    2   13 o   28.758   10.914   10.557   10.180   2.1648   15.166   17.438   13.733   26.760   11.919   34.346   12.751 -7.586042 17.45456 
1 1 1   20    2   14 o   34.755   12.109   18.388   12.158   12.562   14.886   30.062   21.072   31.250   12.769   40.671   15.639 -9.421368 20.18939 
1 1 1   20    2   15 f   46.121   9.9081   30.560   10.435   46.326   15.087   16.102   14.448   54.848   12.019   32.853   12.861 21.99549 17.60242 
1 1 1   20    2   16 o   27.189   10.687   9.4347   10.012   2.4745   14.166   16.380   14.151   25.520   11.432   32.558   12.733 -7.038065 17.11148 
1 1 1   20    2   18 o   22.173   9.7296   2.4821   9.7497  -8.3320   13.129   15.780   14.558   20.532   9.7899   31.224   12.678 -10.69215 16.01781 
1 1 1   20    2   19 o   61.480   6.7244   50.372   9.5718   28.284   12.176   86.108   15.487   40.534   11.949   77.786   8.6029 -37.25235 14.72397 
1 1 1   20    2   20 o   17.251   8.1427  -5.2260   8.6439  -8.4328   11.126  -0.3431   13.729   18.462   8.8590   22.877   10.622 -4.415333 13.83168 
1 1 1   20    2   21 o   44.089   9.1045   29.520   9.1349   30.272   11.710   28.352   14.600   41.415   11.568   36.975   13.235 4.440147 17.57769 
1 1 1   20    2   22 o   14.942   7.2825 -10.0861   8.2892  -9.5697   10.477 -10.9500   13.553   17.194   8.3360   19.146   9.3272 -1.951805 12.50940 
1 1 1   20    2   23 f   20.226   8.9942   2.6345   8.6002  -6.4860   11.003   16.959   13.789   18.301   8.7893   28.907   12.094 -10.60616 14.95078 
1 1 1   20    2   24 o   17.238   8.0771  -2.6043   8.2366  -9.6655   10.454   8.9555   13.376   16.780   8.1783   24.609   11.060 -7.828711 13.75520 
1 1 1   20    2   25 o   23.274   9.7997   8.3977   9.1450   8.9994   10.338   6.2328   19.610   23.785   10.230   24.282   11.680 -0.4965553 15.52690 
1 1 1   20    2   26 o   21.500   10.372  -0.0899   15.724   31.667   25.495 -19.5832   19.975   28.737   13.686   19.628   9.8541 9.108994 16.86428 
1 1 1   20    2   27 o   19.653   8.5985   4.3081   7.5658   8.1654   9.2144  -3.6735   13.255   22.427   9.6522   19.342   9.3768 3.085234 13.45693 
1 1 1   20    2   28 o   16.843   7.7889  -0.0717   7.2729  -2.6313   8.8908   5.1056   12.645   16.962   8.0791   21.302   9.9897 -4.339851 12.84779 
1 1 1   20    2   29 o   33.696   9.2082   20.738   7.5110   24.982   9.2230   12.379   12.943   34.926   10.425   23.489   10.685 11.43676 14.92848 
1 1 1   20    2   30 o   22.508   9.0288   9.7232   7.2876   8.1188   8.8615   13.076   12.809   21.223   9.2951   23.215   10.587 -1.992468 14.08867 
1 1 1   20    3    0 o   60.478   14.576   51.375   17.990   51.375   17.990   51.375   17.990   60.478   14.576   60.478   14.576 0.000000 0.000000 
1 1 1   20    3    1 o   27.932   11.446   6.7721   12.005   35.490   17.422 -19.1859   16.564   47.998   14.329   22.000   10.621 25.99785 17.83621 
1 1 1   20    3    2 o   23.264   10.455  -2.1619   11.952  -2.3411   16.750  -1.9759   17.059   27.007   12.235   27.351   12.373 -0.3437366 17.40011 
1 1 1   20    3    3 o   30.253   11.726   10.550   11.919   23.143   17.217  -1.0399   16.517   39.586   14.346   27.286   12.274 12.29968 18.87998 
1 1 1   20    3    4 o   30.871   11.881   11.397   12.171   8.5797   16.809   14.503   17.645   31.408   13.259   34.639   13.995 -3.230848 19.27803 
1 1 1   20    3    5 o   48.353   11.309   33.160   12.640   20.112   17.122   48.789   18.740   37.526   14.176   56.345   14.150 -18.81876 20.02929 
1 1 1   20    3    6 o   23.518   10.528  -1.3599   11.995  -3.6261   16.130   1.4438   17.941   25.905   11.840   28.899   12.911 -2.993738 17.51791 
1 1 1   20    3    7 o   68.145   13.138   68.953   20.308   0.0000   0.0000   68.953   20.308  ?   ?    68.145   13.138 0.000000 13.13791 
1 1 1   20    3    8 o   35.875   14.548   17.418   19.144   0.0000   0.0000   17.418   19.144  ?   ?    35.875   14.548 0.000000 14.54781 
1 1 1   20    3    9 o   27.986   11.436   7.7715   11.942 -12.3672   15.341   38.742   19.024   22.331   10.630   48.145   15.091 -25.81386 18.45928 
1 1 1   20    3   10 o   25.196   10.883   3.1838   11.799 -15.9678   14.722   37.576   19.729   20.787   10.030   46.647   15.437 -25.85998 18.40895 
1 1 1   20    3   11 o   47.714   10.695   32.837   11.714   32.179   15.101   33.830   18.564   44.823   13.331   44.277   14.979 0.5459366 20.05176 
1 1 1   20    3   12 o   25.482   10.710   5.3735   10.890  -0.8565   13.631   16.365   18.106   24.377   11.041   33.981   14.006 -9.603422 17.83458 
1 1 1   20    3   13 o   21.694   10.218  -7.6664   13.482  -7.6664   13.482   0.0000   0.0000   21.694   10.218  ?   ?  0.000000 10.21798 
1 1 1   20    3   14 o   33.181   12.609   17.049   13.599   17.049   13.599   0.0000   0.0000   33.181   12.609  ?   ?  0.000000 12.60945 
1 1 1   20    3   15 o   58.452   8.7269   47.488   11.639   54.646   14.766   35.748   18.911   60.489   10.766   42.887   15.093 17.60165 18.53943 
1 1 1   20    3   16 o   31.736   11.437   15.903   10.921   11.693   13.336   24.475   19.029   29.094   12.009   35.846   14.515 -6.751894 18.83925 
1 1 1   20    3   18 o   27.966   11.124   11.834   10.968   16.457   13.610   3.2691   18.524   30.921   12.361   26.399   12.285 4.521898 17.42746 
1 1 1   20    3   19 o   28.224   11.099   12.833   10.803   10.598   12.896   18.092   19.779   27.102   11.535   30.829   13.678 -3.727570 17.89239 
1 1 1   20    3   20 o   17.910   8.5587  -6.7523   10.149   2.9043   12.159 -28.9410   18.431   22.857   10.382   19.132   9.5854 3.725681 14.13016 
1 1 1   20    3   21 o   19.920   8.9897   1.2027   8.9452   5.1153   11.678  -4.3514   13.914   23.252   10.400   20.999   10.031 2.252552 14.44933 
1 1 1   20    3   22 o   19.442   8.8188   1.0206   8.7365   5.5770   11.169  -6.1622   14.023   22.899   10.212   20.255   9.7771 2.643799 14.13763 
1 1 1   20    3   23 o   16.585   7.8994  -4.7867   8.4988 -11.0954   10.721   5.8817   13.942   16.590   8.1277   23.463   10.827 -6.872368 13.53828 
1 1 1   20    3   24 o   18.507   8.4717   0.6193   8.3007   0.7365   10.393   0.4127   13.794   19.847   9.2242   21.285   10.117 -1.437654 13.69071 
1 1 1   20    3   25 o   18.598   8.4621   1.4850   8.1235  -8.4911   9.8981   22.071   14.218   16.270   7.9358   29.375   12.285 -13.10496 14.62521 
1 1 1   20    3   26 o   22.359   9.5757   8.1697   8.9888   9.4161   10.086   3.3557   19.820   23.147   10.030   22.585   11.062 0.5616302 14.93173 
1 1 1   20    3   27 o   27.399   12.782   27.939   20.256   0.0000   0.0000   27.939   20.256  ?   ?    27.399   12.782 0.000000 12.78201 
1 1 1   20    3   28 o   19.206   9.3723  -2.1597   13.850   0.0000   0.0000  -2.1597   13.850  ?   ?    19.206   9.3723 0.000000 9.372264 
1 1 1   20    3   29 f   17.355   8.0424   1.2640   7.8133   7.7022   9.6003 -11.3673   13.447   20.997   9.4079   16.887   8.4187 4.109541 12.62469 
1 1 1   20    3   30 o   24.202   9.4376   12.637   7.7576   13.815   9.5062   10.290   13.422   23.995   10.041   21.582   10.175 2.412241 14.29471 
1 1 1   20    4    0 o   12.594   9.1587 -32.5328   15.408 -32.5328   15.408 -32.5328   15.408   12.594   9.1587   12.594   9.1587 0.000000 0.000000 
1 1 1   20    4    1 o   26.714   11.162   5.6603   11.724   18.813   16.735  -7.0175   16.430   36.219   13.934   24.822   11.557 11.39699 18.10327 
1 1 1   20    4    2 o   68.270   7.9853   60.615   12.589   65.495   17.159   54.926   18.526   68.219   11.066   60.008   13.450 8.211300 17.41671 
1 1 1   20    4    3 o   49.418   10.847   34.702   12.270   40.057   16.836   28.635   17.921   50.496   13.781   42.034   14.698 8.461662 20.14829 
1 1 1   20    4    4 o   30.111   11.628   11.243   11.689  -0.6896   15.360   27.662   18.017   26.113   11.783   41.283   14.710 -15.17064 18.84710 
1 1 1   20    4    5 o   29.353   11.461   10.372   11.451   9.5734   15.213   11.415   17.395   30.471   12.722   32.207   13.536 -1.736391 18.57622 
1 1 1   20    4    6 f   28.611   11.414   9.2899   11.580   10.309   14.951   7.7629   18.306   30.642   12.688   30.857   13.441 -0.2148781 18.48339 
1 1 1   20    4    7 o   53.319   10.198   39.962   12.331   42.207   16.075   36.752   19.222   52.003   13.131   46.074   15.237 5.929398 20.11406 
1 1 1   20    4    8 o   31.778   13.631   10.876   18.267   0.0000   0.0000   10.876   18.267  ?   ?    31.778   13.631 0.000000 13.63125 
1 1 1   20    4    9 o   33.559   14.113   15.129   18.931   0.0000   0.0000   15.129   18.931  ?   ?    33.559   14.113 0.000000 14.11339 
1 1 1   20    4   10 o   46.333   10.852   31.760   11.626   43.928   14.900   12.821   18.589   53.424   12.127   32.176   13.775 21.24854 18.35246 
1 1 1   20    4   11 o   19.219   9.0278  -6.5751   10.399  -4.6965   13.685  -9.1422   15.997   22.718   10.567   23.028   10.931 -0.3106213 15.20348 
1 1 1   20    4   12 o   38.018   13.059   24.400   14.115   24.400   14.115   0.0000   0.0000   38.018   13.059  ?   ?  0.000000 13.05854 
1 1 1   20    4   13 o   25.070   11.272   2.2610   13.912   2.2610   13.912   0.0000   0.0000   25.070   11.272  ?   ?  0.000000 11.27193 
1 1 1   20    4   14 o   30.973   11.369   14.997   10.863   13.924   13.680   16.827   17.873   30.351   12.301   32.201   13.637 -1.849449 18.36511 
1 1 1   20    4   15 o   28.080   10.999   11.551   10.574   4.1083   13.194   24.912   17.679   24.904   11.103   35.577   14.132 -10.67275 17.97170 
1 1 1   20    4   16 o   27.793   10.893   11.636   10.375   10.740   12.646   13.480   18.146   27.606   11.568   29.764   13.158 -2.157928 17.52056 
1 1 1   20    4   18 o   17.933   8.4870  -5.1290   9.5045  -2.5026   11.437 -10.9903   17.086   20.407   9.5478   21.482   10.467 -1.075678 14.16739 
1 1 1   20    4   19 o   17.682   8.3976  -5.2426   9.4675  -4.6950   11.418  -6.4473   16.937   19.403   9.2172   22.045   10.666 -2.642073 14.09686 
1 1 1   20    4   20 o   27.505   10.656   13.381   9.8415   1.6406   11.690   41.942   18.234   21.535   9.9292   40.170   14.732 -18.63566 17.76572 
1 1 1   20    4   21 o   12.798   6.4401 -20.7089   8.7909 -18.1625   10.383 -27.1550   16.520   14.790   7.3770   17.629   8.8658 -2.839499 11.53351 
1 1 1   20    4   22 o   17.118   8.1078  -3.4997   8.7083  -0.8330   10.139 -11.0016   17.005   19.156   8.9712   20.103   9.9240 -0.9473190 13.37786 
1 1 1   20    4   23 o   21.896   9.4433   6.7370   8.8575  -1.8487   10.139   34.411   18.203   18.555   8.7764   32.973   13.852 -14.41834 16.39802 
1 1 1   20    4   24 o   21.013   9.2099   5.8067   8.7139   13.167   10.172 -14.4900   16.892   25.517   10.506   18.869   9.4112 6.647751 14.10450 
1 1 1   20    4   25 o   28.285   10.301   16.553   8.8921   5.4197   10.251   50.398   17.873   20.933   9.5173   39.461   14.567 -18.52845 17.40065 
1 1 1   20    4   26 o   17.330   8.1539  -0.6001   8.5435  -0.2885   9.6922  -1.6859   18.093   18.109   8.5702   20.600   10.182 -2.491131 13.30837 
1 1 1   20    4   27 o   19.018   8.6094   4.0182   8.2782   2.4819   9.4355   9.1540   17.252   18.764   8.7435   22.090   10.706 -3.325806 13.82291 
1 1 1   20    4   28 o   19.303   9.6365  -4.1129   17.876   0.0000   0.0000  -4.1129   17.876  ?   ?    19.303   9.6365 0.000000 9.636511 
1 1 1   20    4   29 o   15.289   7.8221 -35.5827   17.308   0.0000   0.0000 -35.5827   17.308  ?   ?    15.289   7.8221 0.000000 7.822139 
1 1 1   20    5    0 o   31.309   15.071   18.030   12.863   18.030   12.863   18.030   12.863   31.309   15.071   31.309   15.071 0.000000 0.000000 
1 1 1   20    5    1 o   20.935   9.2161   0.3702   8.8111  -3.2909   12.246   4.3005   12.688   22.347   10.251   26.022   11.262 -3.674837 15.22926 
1 1 1   20    5    2 o   34.172   10.545   17.071   9.3293   20.416   13.180   13.712   13.207   36.178   12.608   31.535   12.309 4.643120 17.62045 
1 1 1   20    5    3 o   24.368   9.9755   5.5539   9.1066   5.8884   12.944   5.2260   12.814   26.890   11.503   26.479   11.389 0.4116344 16.18748 
1 1 1   20    5    4 o   40.225   10.090   23.461   9.5364   27.051   13.314   19.678   13.666   41.121   12.582   35.388   12.788 5.733089 17.93964 
1 1 1   20    5    5 o   19.568   8.9018  -2.4160   8.9842   4.6498   12.514  -9.9320   12.906   25.884   11.194   20.503   9.7569 5.380747 14.84911 
1 1 1   20    5    6 o   18.818   8.7085  -4.2843   9.1146  -4.7117   12.502  -3.7996   13.316   21.810   10.130   22.778   10.536 -0.9678802 14.61573 
1 1 1   20    5    7 o   30.003   10.621   12.991   9.3784   20.509   12.609   3.6819   14.031   35.742   12.339   26.080   11.548 9.662294 16.89966 
1 1 1   20    5    8 o   22.440   9.6380   3.0148   9.1529  -0.7636   12.138   7.9955   13.936   22.858   10.379   27.871   11.929 -5.012150 15.81220 
1 1 1   20    5    9 o   25.252   11.119   3.9729   12.831   6.3009   28.811   3.3969   14.331   31.537   14.879   25.817   11.536 5.720354 18.82754 
1 1 1   20    5   10 o   24.085   11.029  -0.2661   14.083   0.0000   0.0000  -0.2661   14.083  ?   ?    24.085   11.029 0.000000 11.02855 
1 1 1   20    5   11 o   31.691   12.002   16.269   12.294   16.269   12.294   0.0000   0.0000   31.691   12.002  ?   ?  0.000000 12.00211 
1 1 1   20    5   12 o   18.953   9.0194  -7.5610   11.027  -7.5610   11.027   0.0000   0.0000   18.953   9.0194  ?   ?  0.000000 9.019354 
1 1 1   20    5   13 o   26.594   10.353   10.168   9.3233  -2.0840   12.778   24.116   13.634   21.986   10.222   36.051   12.802 -14.06496 16.38176 
1 1 1   20    5   14 o   18.912   8.7341  -2.2986   9.0997   5.0781   12.122 -11.8233   13.774   24.273   10.741   19.622   9.5234 4.650507 14.35524 
1 1 1   20    5   15 o   28.360   10.918   13.275   10.280   16.197   12.644   7.5750   17.659   30.062   11.948   26.698   12.271 3.364429 17.12667 
1 1 1   20    5   16 o   35.794   10.515   21.771   9.4424   30.577   12.748   11.066   14.055   40.032   12.322   26.864   11.737 13.16762 17.01753 
1 1 1   20    5   17 o   32.478   14.654   30.899   23.751   0.0000   0.0000   30.899   23.751  ?   ?    32.478   14.654 0.000000 14.65372 
1 1 1   20    5   18 o   40.427   9.4820   26.555   8.8663   18.889   11.456   38.007   14.002   30.748   11.600   42.777   12.863 -12.02900 17.32065 
1 1 1   20    5   19 o   30.844   10.219   17.275   8.6448   10.327   10.927   28.902   14.135   24.861   10.600   34.959   12.945 -10.09862 16.73112 
1 1 1   20    5   20 o   20.803   9.0441   4.9695   8.2554  -3.8121   10.337   20.430   13.716   18.161   8.6670   29.358   12.154 -11.19736 14.92758 
1 1 1   20    5   21 f   18.948   8.6027   1.9578   8.3373  -0.4960   10.627   5.8853   13.445   19.226   9.0607   22.495   10.467 -3.268621 13.84403 
1 1 1   20    5   22 o   19.643   8.7703   3.7892   8.2651   7.2095   10.537  -1.6803   13.325   22.078   9.8769   19.851   9.5687 2.227716 13.75187 
1 1 1   20    5   23 o   24.179   9.6125   11.179   8.1861   9.0250   10.313   14.849   13.460   22.582   9.9545   25.015   11.179 -2.433081 14.96856 
1 1 1   20    5   24 o   14.496   7.0638  -6.8849   7.7903  -5.8476   9.6307  -8.8483   13.250   16.256   7.9064   17.608   8.7046 -1.351870 11.75933 
1 1 1   20    5   25 f   21.512   9.0751   8.4281   7.8663  -1.6945   9.6119   28.958   13.689   17.287   8.2792   30.533   12.330 -13.24566 14.85133 
1 1 1   20    5   26 o   16.637   7.8201  -0.0227   7.8248   6.4652   9.6492 -12.4832   13.372   20.157   9.1911   16.484   8.2447 3.673065 12.34715 
1 1 1   20    5   27 o   18.536   9.0917  -0.3589   13.539   0.0000   0.0000  -0.3589   13.539  ?   ?    18.536   9.0917 0.000000 9.091695 
1 1 1   20    5   28 o   17.887   8.8181  -1.3902   13.275   0.0000   0.0000  -1.3902   13.275  ?   ?    17.887   8.8181 0.000000 8.818145 
1 1 1   20    6    0 o   39.870   17.062   28.821   16.353   28.821   16.353   28.821   16.353   39.870   17.062   39.870   17.062 0.000000 0.000000 
1 1 1   20    6    1 o   32.685   10.512   16.431   9.1815   6.0208   12.952   26.947   13.017   26.076   11.332   39.842   12.483 -13.76578 16.85946 
1 1 1   20    6    2 o   42.403   9.6238   26.455   9.3850   4.0346   13.093   50.148   13.459   25.198   11.157   58.176   10.202 -32.97745 15.11763 
1 1 1   20    6    3 o   25.815   10.159   8.5452   9.0574   0.9053   12.722   16.398   12.898   23.596   10.678   31.907   12.243 -8.311008 16.24561 
1 1 1   20    6    4 o   19.798   8.9664  -1.0804   8.9902  -0.5980   12.530  -1.5922   12.907   22.810   10.429   22.685   10.450 0.1246033 14.76381 
1 1 1   20    6    5 o   35.984   10.320   20.060   9.1948   25.416   12.804   14.357   13.212   38.357   12.422   30.409   12.171 7.948246 17.39141 
1 1 1   20    6    6 o   24.755   10.005   7.4083   9.0215   6.5180   12.202   8.4817   13.399   25.635   11.070   27.080   11.647 -1.444975 16.06817 
1 1 1   20    6    7 o   28.265   10.308   12.048   8.9093   15.855   11.988   7.3504   13.315   31.029   11.828   26.332   11.467 4.696264 16.47371 
1 1 1   20    6    8 o   36.560   10.584   21.485   9.6302   28.294   13.759   14.946   13.484   39.155   12.888   30.169   12.218 8.986032 17.75872 
1 1 1   20    6    9 o   34.805   10.643   19.835   9.5290   4.6872   13.132   36.684   13.849   24.679   11.034   45.337   12.551 -20.65710 16.71170 
1 1 1   20    6   10 o   24.511   10.421   6.9892   10.506   3.1427   11.850   21.126   22.717   23.199   10.419   31.887   14.364 -8.688313 17.74547 
1 1 1   20    6   11 o   24.386   11.447   0.9702   16.669 -11.6606   24.668   11.584   22.613   24.585   12.101   28.705   13.429 -4.119244 18.07655 
1 1 1   20    6   12 o   22.404   10.166   2.5718   11.623   13.302   23.333  -0.9696   13.404   28.679   13.488   22.027   10.316 6.651516 16.98029 
1 1 1   20    6   13 o   29.431   10.415   14.929   9.0175   16.686   10.832   10.963   16.276   30.123   11.297   26.831   12.116 3.291656 16.56536 
1 1 1   20    6   14 o   31.638   10.513   17.823   9.1476   26.125   10.854  -2.5317   16.995   37.544   11.333   22.640   10.886 14.90332 15.71477 
1 1 1   20    6   15 o   22.220   9.3426   6.4545   8.2922  -0.0247   10.312   18.310   13.949   19.911   9.2313   29.201   12.186 -9.289701 15.28794 
1 1 1   20    6   16 o   20.445   8.9401   4.0880   8.1690  -5.6211   10.271   20.804   13.477   17.712   8.5026   30.223   12.223 -12.51086 14.88980 
1 1 1   20    6   17 o   28.989   12.743   22.386   16.793   30.660   24.834   15.416   22.795   29.229   13.798   26.178   12.593 3.050051 18.68026 
1 1 1   20    6   18 o   17.403   8.0986  -0.8845   8.0526  -0.8832   10.113  -0.8868   13.311   18.780   8.8469   20.333   9.7391 -1.552418 13.15740 
1 1 1   20    6   19 o   29.906   10.164   17.632   8.5486   17.501   11.003   17.831   13.579   27.800   11.114   26.827   11.631 0.9724064 16.08748 
1 1 1   20    6   20 o   26.215   9.6567   13.402   7.8469   10.727   9.7736   18.253   13.163   23.539   10.031   26.652   11.503 -3.112890 15.26223 
1 1 1   20    6   21 o   24.827   9.5214   12.200   7.7985   19.128   9.6818  -0.5993   13.159   29.055   10.722   19.452   9.4089 9.603056 14.26524 
1 1 1   20    6   22 o   22.165   9.1584   9.2573   7.7672   9.7412   9.6877   8.3863   12.996   22.241   9.7305   21.689   10.157 0.5520668 14.06608 
1 1 1   20    6   23 o   20.709   8.8479   7.6102   7.6412   9.7478   9.3171   3.2186   13.355   21.899   9.5626   19.819   9.5599 2.080271 13.52164 
1 1 1   20    6   24 o   17.205   8.4237  -3.5408   11.464 -50.0190   24.948   8.9012   12.908   16.790   8.6333   20.982   9.9177 -4.191782 13.14890 
1 1 1   20    6   25 o   18.571   8.9580   2.5873   11.725 -12.3879   26.389   6.2710   13.088   19.009   9.7198   19.791   9.5258 -0.7822609 13.60940 
1 1 1   20    6   26 o   18.691   9.1258   3.4528   13.180   0.0000   0.0000   3.4528   13.180  ?   ?    18.691   9.1258 0.000000 9.125821 
1 1 1   20    6   27 o   33.526   12.791   43.072   14.030   0.0000   0.0000   43.072   14.030  ?   ?    33.526   12.791 0.000000 12.79144 
1 1 1   20    7    0 o   35.555   14.837   22.624   12.419   22.624   12.419   22.624   12.419   35.555   14.837   35.555   14.837 0.000000 0.000000 
1 1 1   20    7    1 o   19.328   8.7498  -0.0214   8.5498 -11.3179   11.865   12.181   12.331   18.123   8.8057   27.651   11.492 -9.527800 14.47759 
1 1 1   20    7    2 o   20.381   9.0676   1.7400   8.7511  -7.4937   12.190   11.559   12.571   19.400   9.2995   27.289   11.490 -7.889944 14.78173 
1 1 1   20    7    3 o   26.769   10.104   11.233   8.6948   15.314   11.897   6.5547   12.739   29.482   11.630   24.793   10.990 4.688137 16.00091 
1 1 1   20    7    4 o   20.544   9.1374   2.0140   8.8804   5.0947   12.167  -1.4980   12.991   23.837   10.642   21.698   10.160 2.138939 14.71303 
1 1 1   20    7    5 o   41.265   9.5310   26.773   9.0703   54.922   12.619  -3.3170   13.047   60.070   9.2197   21.040   9.9531 39.02969 13.56713 
1 1 1   20    7    6 o   22.594   9.5696   5.8629   8.8033   11.984   12.127  -0.9557   12.799   27.039   11.330   21.583   10.099 5.456142 15.17736 
1 1 1   20    7    7 o   17.607   8.3048  -4.1542   8.9649   0.3727   12.663  -8.7030   12.694   21.827   10.157   19.092   9.2364 2.734886 13.72861 
1 1 1   20    7    8 o   17.754   8.4794  -5.8467   9.9334  -8.2023   11.127   3.3965   22.042   17.990   8.6898   25.456   12.280 -7.466267 15.04356 
1 1 1   20    7    9 o   22.380   9.7728   5.5533   9.7315  -3.3189   10.822   43.028   22.242   19.167   9.0665   36.778   15.372 -17.61088 17.84633 
1 1 1   20    7   10 o   22.875   9.4990   7.3768   8.4156   6.0083   11.044   9.2714   12.995   22.888   10.185   24.843   11.051 -1.954773 15.02850 
1 1 1   20    7   11 o   22.129   9.2596   6.7064   8.0838   11.799   10.500  -0.7036   12.667   25.725   10.641   20.750   9.8133 4.974831 14.47492 
1 1 1   20    7   12 o   15.254   7.3694  -6.9385   8.0114  -8.8880   10.317  -3.9773   12.715   16.698   8.1351   19.598   9.4218 -2.900557 12.44785 
1 1 1   20    7   13 o   21.989   10.014   5.4030   11.406   2.2460   23.059   6.4256   13.124   23.621   11.640   22.822   10.522 0.7988625 15.69103 
1 1 1   20    7   14 o   30.928   11.640   21.925   11.520   41.579   24.417   16.298   13.065   30.947   14.297   26.667   11.485 4.279190 18.33909 
1 1 1   20    7   15 o   20.461   9.0530   5.1312   8.6070   7.6295   10.153  -1.2503   16.227   22.150   9.8149   20.860   10.172 1.290236 14.13492 
1 1 1   20    7   16 o   20.821   9.1101   6.2559   8.4943   4.6242   9.8949   10.827   16.562   20.376   9.2976   23.419   11.118 -3.042294 14.49305 
1 1 1   20    7   17 o   20.192   9.8875  -0.7947   15.810 -11.9468   24.514   7.1474   20.688   20.490   10.365   22.393   11.033 -1.902052 15.13812 
1 1 1   20    7   18 o   19.765   8.7008   5.5367   7.8527   10.262   9.9413  -2.3031   12.806   22.561   9.8639   18.650   9.0813 3.910583 13.40767 
1 1 1   20    7   19 o   19.192   8.6501   4.7441   8.2502  -3.4619   10.673   16.925   13.004   17.188   8.3513   24.576   10.985 -7.388826 13.79907 
1 1 1   20    7   20 o   23.655   9.3787   11.968   7.7730   8.9181   9.7699   17.229   12.831   21.187   9.4922   24.262   10.873 -3.074966 14.43366 
1 1 1   20    7   21 o   18.665   8.9425   2.7140   11.237   58.986   26.718  -9.3795   12.386   27.101   13.179   16.261   8.1022 10.84075 15.47001 
1 1 1   20    7   22 o   19.732   9.3214   7.0664   11.370 -38.6947   25.347   18.595   12.722   17.060   8.7683   23.784   10.728 -6.723467 13.85582 
1 1 1   20    7   23 o   18.599   8.9287   4.6324   11.328 -22.6638   25.794   11.156   12.610   17.719   9.0983   20.603   9.7577 -2.883829 13.34131 
1 1 1   20    7   24 o   16.527   8.1146  -1.5513   10.875   3.3054   24.248  -2.7740   12.167   18.952   9.6583   16.669   8.2586 2.282774 12.70782 
1 1 1   20    7   25 o   18.782   8.6896   7.5766   9.0677   7.1071   25.085   7.6471   9.7253   18.786   9.5952   18.780   8.7922 0.6048203E-02 13.01426 
1 1 1   20    8    0 o   13.671   9.6009 -11.0548   11.860 -11.0548   11.860 -11.0548   11.860   13.671   9.6009   13.671   9.6009 0.000000 0.000000 
1 1 1   20    8    1 o   58.242   6.8175   48.396   9.1688   45.039   12.809   51.924   13.130   49.140   11.310   54.104   10.690 -4.964161 15.56211 
1 1 1   20    8    2 o   13.221   6.5981 -15.7397   8.3524  -6.2537   11.442 -26.5596   12.220   18.184   8.7906   14.702   7.4227 3.482132 11.50525 
1 1 1   20    8    3 o   45.071   8.3871   31.738   8.5698   32.521   11.757   30.851   12.518   40.094   11.720   37.478   12.291 2.615669 16.98307 
1 1 1   20    8    4 o   26.225   9.9159   12.591   8.3831   18.394   11.384   5.7174   12.390   29.129   11.412   22.450   10.304 6.678738 15.37552 
1 1 1   20    8    5 o   18.270   8.4884  -0.3176   8.7892   2.6045   12.530  -3.1479   12.332   21.256   9.9605   19.386   9.3090 1.869940 13.63336 
1 1 1   20    8    6 o   19.552   9.1505   0.5488   10.519   2.6160   12.173  -5.5453   20.901   21.009   9.8361   21.768   10.792 -0.7592297 14.60190 
1 1 1   20    8    7 o   24.495   10.186   11.274   9.6961   11.633   10.947   9.9641   20.891   24.569   10.546   24.247   11.759 0.3222256 15.79513 
1 1 1   20    8    8 o   20.359   8.9506   5.0431   8.2858   9.2249   10.857  -0.7892   12.822   23.107   10.198   19.899   9.5387 3.207310 13.96407 
1 1 1   20    8    9 o   21.182   9.0748   6.7182   8.0778   7.2701   10.596   5.9521   12.483   21.941   9.8536   21.758   10.111 0.1833935 14.11850 
1 1 1   20    8   10 o   25.708   9.8171   13.156   8.2681   4.4165   11.041   24.312   12.475   20.627   9.5592   30.510   11.948 -9.883667 15.30179 
1 1 1   20    8   11 o   21.413   9.0597   7.6724   7.8770   4.5525   10.247   12.178   12.315   20.236   9.3180   23.664   10.626 -3.428337 14.13250 
1 1 1   20    8   12 o   19.661   8.6812   5.1892   7.8745   5.3007   10.163   5.0217   12.456   20.319   9.3278   20.713   9.7759 -0.3934841 13.51208 
1 1 1   20    8   13 o   18.035   8.2292   2.6223   7.7515  -1.0556   9.9513   8.2970   12.361   17.656   8.4473   21.520   10.021 -3.864532 13.10651 
1 1 1   20    8   14 o   21.695   9.1198   9.0786   7.8989   22.643   10.259 -10.6720   12.379   30.010   11.043   16.387   8.1543 13.62305 13.72766 
1 1 1   20    8   15 o   18.816   8.4390   4.7795   7.7446   16.704   9.9110 -13.9209   12.411   25.618   10.438   15.680   7.8575 9.937521 13.06471 
1 1 1   20    8   16 o   15.910   7.8713  -7.6428   10.909   12.626   23.066 -13.4830   12.382   21.414   10.728   15.579   7.8125 5.835691 13.27132 
1 1 1   20    8   17 o   25.434   12.462   48.286   25.237   48.286   25.237   0.0000   0.0000   25.434   12.462  ?   ?  0.000000 12.46233 
1 1 1   20    8   18 o   16.826   8.3918  -6.3462   13.420 -26.3434   23.392   3.4646   16.384   17.257   8.8480   19.135   9.4981 -1.877247 12.98074 
1 1 1   20    8   19 o   25.920   11.417   27.049   13.538   0.0000   0.0000   27.049   13.538  ?   ?    25.920   11.417 0.000000 11.41687 
1 1 1   20    8   20 o   17.864   8.6652   3.5564   11.361 -54.8094   24.613   19.359   12.807   15.466   7.9804   22.689   10.436 -7.223492 13.13779 
1 1 1   20    8   21 o   12.926   6.5772 -21.0113   10.911   2.6517   24.334 -26.9657   12.207   18.378   9.3920   12.963   6.6267 5.415580 11.49446 
1 1 1   20    8   22 o   13.971   6.9228  -5.8563   8.5571   16.285   24.528  -8.9246   9.1308   18.971   9.6721   13.632   6.8178 5.338520 11.83349 
1 1 1   20    8   23 o   23.186   9.7933   17.870   9.1790   27.754   24.726   16.290   9.8853   19.367   9.8589   21.619   9.6266 -2.252106 13.77932 
1 1 1   20    9    0 o   56.271   10.397   43.867   12.386   43.867   12.386   43.867   12.386   56.271   10.397   56.271   10.397 0.000000 0.000000 
1 1 1   20    9    1 f   15.152   7.3377  -4.8576   8.0640  -1.1149   11.499  -8.4788   11.311   18.244   8.8177   16.347   8.0741 1.897018 11.95593 
1 1 1   20    9    2 o   22.371   9.5450   10.211   8.8706   22.201   13.326   0.6703   11.887   26.876   11.587   18.855   9.0758 8.021158 14.71842 
1 1 1   20    9    3 o   19.364   8.8059   4.8367   8.7816   8.0101   13.366   2.4262   11.649   21.250   10.059   19.253   9.1915 1.996983 13.62581 
1 1 1   20    9    4 f   19.238   8.9608   4.0146   9.8935   9.0604   11.142 -14.7855   21.508   21.451   9.8178   18.842   9.5508 2.608952 13.69695 
1 1 1   20    9    5 o   15.453   7.5770  -6.6637   9.3800 -10.3448   10.541   7.3392   20.559   15.344   7.6166   21.261   10.568 -5.917796 13.02702 
1 1 1   20    9    6 o   13.932   6.8427  -7.5140   7.7530 -21.3332   10.169   11.670   11.981   13.093   6.6290   22.189   10.165 -9.096333 12.13539 
1 1 1   20    9    7 o   16.988   7.9186   1.2671   7.7496   13.495   10.448 -13.6894   11.555   23.212   10.131   15.176   7.6015 8.035916 12.66601 
1 1 1   20    9    8 o   15.398   7.4110  -2.8173   7.9216  -2.6435   10.333  -3.0651   12.338   16.817   8.1819   17.533   8.6156 -0.7155056 11.88157 
1 1 1   20    9    9 o   18.767   8.4207   5.3463   7.7196   1.9547   10.153   9.9943   11.885   17.999   8.5897   20.979   9.7882 -2.980032 13.02277 
1 1 1   20    9   10 o   18.129   8.2515   4.3996   7.7324   6.8240   10.576   1.6154   11.334   19.619   9.1800   18.084   8.7437 1.535112 12.67766 
1 1 1   20    9   11 o   23.739   9.4113   13.340   7.8268   11.316   10.615   15.751   11.586   21.223   9.6631   22.851   10.279 -1.628017 14.10822 
1 1 1   20    9   12 o   15.943   7.5594   0.2598   7.6107   1.4532   10.357  -1.1412   11.222   17.438   8.4133   17.012   8.3301 0.4257374 11.83951 
1 1 1   20    9   13 o   21.963   9.0101   11.343   7.4491   17.230   9.9303   3.7686   11.265   24.006   10.165   18.112   8.7475 5.893822 13.41095 
1 1 1   20    9   14 f   19.934   9.2008   9.9037   10.077 -10.6227   23.387   14.583   11.167   17.706   9.0610   21.564   9.8540 -3.858162 13.38664 
1 1 1   20    9   15 o   16.289   7.9545  -0.3104   10.029   20.774   22.587  -5.4879   11.193   20.123   10.151   15.534   7.7340 4.588774 12.76173 
1 1 1   20    9   16 o   14.886   7.3825  -5.0146   9.8134 -24.5267   22.826  -0.5904   10.869   16.234   8.3427   16.270   8.0130 -0.3671646E-01 11.56753 
1 1 1   20    9   17 o   17.398   8.6770   3.4980   14.351   33.479   24.855 -11.4962   17.578   20.180   10.233   16.028   8.1730 4.151644 13.09604 
1 1 1   20    9   18 o   13.838   6.9569  -9.4546   10.132 -10.7827   23.554  -9.1531   11.223   16.591   8.5277   14.361   7.2333 2.230080 11.18222 
1 1 1   20    9   19 o   19.533   8.8804   11.879   8.9239   0.0000   0.0000   11.879   8.9239  ?   ?    19.533   8.8804 0.000000 8.880363 
1 1 1   20    9   20 o   17.669   8.4737   8.9189   10.147   38.329   25.027   3.1333   11.100   19.065   9.7246   16.153   7.9823 2.911900 12.58113 
1 1 1   20    9   21 o   13.145   6.6540 -10.8345   10.215   12.045   25.040 -15.4020   11.188   16.909   8.6920   12.952   6.5968 3.957490 10.91182 
1 1 1   20   10    0 o   14.647   10.262  -9.4436   13.317  -9.4436   13.317  -9.4436   13.317   14.647   10.262   14.647   10.262 0.000000 0.000000 
1 1 1   20   10    1 o   22.286   10.104   17.531   11.453   16.004   13.540   21.369   21.468   20.866   9.9474   20.316   10.202 0.5500069 14.24882 
1 1 1   20   10    2 o   19.527   9.0595   9.6454   9.9572   9.3341   11.501   10.577   19.896   19.231   9.1678   19.105   9.6234 0.1262608 13.29130 
1 1 1   20   10    3 o   17.133   8.2177   3.2163   9.5488   1.0444   10.931   10.211   19.617   16.828   8.2361   19.007   9.5718 -2.179077 12.62749 
1 1 1   20   10    4 o   15.548   7.4741   0.1070   7.9984  -2.4959   11.018   3.0063   11.629   15.983   7.9079   17.385   8.5059 -1.402421 11.61401 
1 1 1   20   10    5 o   21.823   9.1516   12.785   7.9231   11.705   11.100   13.906   11.313   19.847   9.3241   20.583   9.5855 -0.7356491 13.37242 
1 1 1   20   10    6 f   23.268   9.4748   15.313   8.1606   15.751   11.264   14.830   11.840   21.163   9.7539   20.582   9.6567 0.5810165 13.72556 
1 1 1   20   10    7 o   20.452   8.9420   11.327   8.1701   8.8972   11.269   14.019   11.862   18.641   8.9375   20.134   9.5140 -1.492563 13.05351 
1 1 1   20   10    8 o   15.312   7.3718   0.4064   7.8511 -10.1257   10.875   11.873   11.347   14.210   7.1521   19.401   9.2080 -5.191336 11.65933 
1 1 1   20   10    9 o   20.774   8.8808   11.914   7.7058   11.512   10.571   12.370   11.257   19.277   9.0698   19.391   9.1940 -0.1141148 12.91474 
1 1 1   20   10   10 f   18.832   8.8999   10.697   10.387 -40.5081   23.692   22.880   11.557   15.043   7.7648   23.009   10.315 -7.966545 12.91088 
1 1 1   20   10   11 f   19.424   9.0251   12.503   9.9380   10.528   22.135   13.002   11.122   17.701   9.0388   19.186   9.1092 -1.485474 12.83265 
1 1 1   20   10   12 o   12.427   6.3073 -15.2023   9.5921   0.9824   21.926 -19.0330   10.667   16.756   8.5893   12.504   6.3754 4.251670 10.69682 
1 1 1   20   10   13 o   16.623   8.0638   5.5821   9.8440   46.333   22.695  -3.8612   10.925   20.301   10.232   14.698   7.3664 5.602385 12.60818 
1 1 1   20   10   14 f   18.138   8.6278   11.305   10.070   3.3997   22.652   13.252   11.241   16.447   8.4488   18.391   8.8459 -1.943960 12.23243 
1 1 1   20   10   15 o   16.017   7.8505   4.9481   10.037   33.236   23.450  -1.3969   11.106   18.123   9.2584   14.825   7.4296 3.298283 11.87086 
1 1 1   20   10   16 o   14.491   7.1202   0.7663   8.4212   5.4999   23.077   0.0392   9.0449   16.031   8.2457   14.462   7.1574 1.568045 10.91882 
1 1 1   20   10   17 o   21.732   9.7532   23.707   10.363   17.942   23.956   25.034   11.494   16.390   8.4291   20.935   9.7203 -4.545591 12.86604 
1 1 1   20   10   18 o   11.632   5.9077 -12.1879   8.5192  -1.8485   23.371 -13.7723   9.1487   15.103   7.7927   11.736   5.9765 3.367273 9.820608 
1 1 1   20   11    0 o   15.747   11.269 -17.6256   19.259 -17.6256   19.259 -17.6256   19.259   15.747   11.269   15.747   11.269 0.000000 0.000000 
1 1 1   20   11    1 o   22.712   9.9514   24.194   10.166   25.954   19.994   23.580   11.806   17.662   8.9785   20.531   9.6360 -2.869152 13.17065 
1 1 1   20   11    2 o   14.888   7.4597   0.3589   11.169   13.665   19.595  -6.0438   13.593   16.579   8.4689   14.413   7.3345 2.165710 11.20345 
1 1 1   20   11    3 f   14.174   7.0121  -0.4097   8.6537   2.2892   11.307  -4.2255   13.445   15.213   7.6049   14.562   7.3985 0.6510944 10.60997 
1 1 1   20   11    4 o   15.727   7.5493   5.3780   8.0956   8.8669   11.360   1.7775   11.540   16.465   8.1247   15.091   7.5642 1.374517 11.10083 
1 1 1   20   11    5 o   13.480   6.6602  -1.5759   7.7205   17.149   10.725 -21.7164   11.123   18.806   8.9334   11.891   6.0970 6.915174 10.81568 
1 1 1   20   11    6 o   13.034   6.5996  -8.1806   10.098 -15.7796   20.425  -5.7221   11.618   14.407   7.4273   13.830   7.0113 0.5766211 10.21388 
1 1 1   20   11    7 o   11.828   6.0422 -16.5605   9.9871 -20.5704   20.275 -15.2760   11.476   14.056   7.2528   12.576   6.4289 1.480081 9.691914 
1 1 1   20   11    8 o   17.279   8.3327   12.821   10.131   17.664   20.933   11.339   11.577   16.164   8.2934   16.506   8.1558 -0.3419266 11.63169 
1 1 1   20   11    9 o   16.473   8.0198   10.442   9.9726   17.096   21.149   8.5398   11.309   15.940   8.1872   15.807   7.8537 0.1332035 11.34507 
1 1 1   20   11   10 o   13.002   6.5679  -5.2605   9.6488  -2.1828   19.507  -6.2574   11.102   14.600   7.5138   13.258   6.7348 1.342247 10.09035 
1 1 1   20   11   11 o   17.202   8.2841   14.284   9.9310   24.537   20.464   11.126   11.358   16.095   8.2537   15.957   7.9186 0.1378632 11.43799 
1 1 1   20   11   12 o   19.680   8.7865   17.629   8.2949   24.402   21.324   16.421   9.0041   15.755   8.0975   18.325   8.5399 -2.570160 11.76857 
1 1 1   20   11   13 o   12.100   6.1128  -6.0439   8.3701 -28.8105   21.180  -1.8303   9.1118   13.055   6.7650   13.072   6.5755 -0.1691437E-01 9.434152 
1 1 1   20   11   14 f   14.646   7.2981   6.8769   10.058   20.568   21.771   3.1618   11.341   15.015   7.7370   13.996   7.0760 1.018806 10.48482 
1 1 1   20   12    0 o   44.188   13.230   34.999   11.986   34.999   11.986   34.999   11.986   44.188   13.230   44.188   13.230 0.000000 0.000000 
1 1 1   20   12    1 o   16.000   7.6683   13.222   8.2779   20.523   11.780   6.0999   11.635   15.908   7.9225   13.678   6.9429 2.230044 10.53421 
1 1 1   20   12    2 o   12.779   6.4779   0.1267   9.9085 -40.6475   19.878   13.607   11.430   11.788   6.1196   14.780   7.4250 -2.991733 9.621870 
1 1 1   20   12    3 o   12.423   6.3167  -2.2291   9.9312   2.0102   20.406  -3.5449   11.368   13.313   6.8879   12.481   6.3814 0.8328981 9.389678 
1 1 1   20   12    4 o   12.722   6.4575   0.1123   10.072  -5.7714   19.724   2.1881   11.715   12.927   6.6931   13.096   6.6776 -0.1690931 9.454515 
1 1 1   20   12    5 o   12.178   6.2488  -6.5279   11.913 -38.2134   19.763   11.557   14.930   11.740   6.0944   13.859   7.1033 -2.119720 9.359425 
1 1 1   20   12    6 o   11.748   6.0379 -10.7999   11.874 -26.5706   19.750  -1.8716   14.860   12.049   6.2509   12.769   6.5709 -0.7207737 9.069190 
1 1 1   20   12    7 o   12.040   6.1776  -6.1431   11.630   1.3173   20.055  -9.9227   14.275   12.996   6.7292   12.116   6.2443 0.8798904 9.180017 
1 1 1   20   12    8 o   12.219   6.1575   0.1606   8.1893  -1.0981   20.266   0.4063   8.9528   12.804   6.6343   12.363   6.2548 0.4413052 9.117929 
1 1 1   21    0    1 o   25.061   14.721   10.426   14.679   10.426   14.679   10.426   14.679   25.061   14.721   25.061   14.721 0.000000 0.000000 
1 1 1   21    0    2 o   36.124   16.285   24.280   14.850   24.280   14.850   24.280   14.850   36.124   16.285   36.124   16.285 0.000000 0.000000 
1 1 1   21    0    3 o   30.256   15.824   17.677   14.797   17.677   14.797   17.677   14.797   30.256   15.824   30.256   15.824 0.000000 0.000000 
1 1 1   21    0    4 o   25.670   14.897   11.461   14.734   11.461   14.734   11.461   14.734   25.670   14.897   25.670   14.897 0.000000 0.000000 
1 1 1   21    0    5 o   25.205   14.807   10.749   14.853   10.749   14.853   10.749   14.853   25.205   14.807   25.205   14.807 0.000000 0.000000 
1 1 1   21    0    6 o   13.303   9.5432 -21.3761   14.160 -21.3761   14.160 -21.3761   14.160   13.303   9.5432   13.303   9.5432 0.000000 0.000000 
1 1 1   21    0    7 o   21.942   13.832   4.8383   15.127   4.8383   15.127   4.8383   15.127   21.942   13.832   21.942   13.832 0.000000 0.000000 
1 1 1   21    0    8 o   29.462   15.857   17.110   15.219   17.110   15.219   17.110   15.219   29.462   15.857   29.462   15.857 0.000000 0.000000 
1 1 1   21    0    9 o   19.120   13.319 -14.8440   21.549 -14.8440   21.549 -14.8440   21.549   19.120   13.319   19.120   13.319 0.000000 0.000000 
1 1 1   21    0   11 o   38.472   18.023   30.028   18.267   30.028   18.267   30.028   18.267   38.472   18.023   38.472   18.023 0.000000 0.000000 
1 1 1   21    0   12 o   25.232   14.379   12.221   13.362   12.221   13.362   12.221   13.362   25.232   14.379   25.232   14.379 0.000000 0.000000 
1 1 1   21    0   13 o   22.039   13.490   7.4872   13.367   7.4872   13.367   7.4872   13.367   22.039   13.490   22.039   13.490 0.000000 0.000000 
1 1 1   21    0   14 o   13.077   9.3453 -17.1807   13.062 -17.1807   13.062 -17.1807   13.062   13.077   9.3453   13.077   9.3453 0.000000 0.000000 
1 1 1   21    0   15 o   34.163   18.667   27.610   21.392   27.610   21.392   27.610   21.392   34.163   18.667   34.163   18.667 0.000000 0.000000 
1 1 1   21    0   16 o   15.517   10.709  -6.8446   13.113  -6.8446   13.113  -6.8446   13.113   15.517   10.709   15.517   10.709 0.000000 0.000000 
1 1 1   21    0   17 o   13.279   9.4573 -14.9619   12.941 -14.9619   12.941 -14.9619   12.941   13.279   9.4573   13.279   9.4573 0.000000 0.000000 
1 1 1   21    0   18 o   16.624   11.205  -1.9718   12.650  -1.9718   12.650  -1.9718   12.650   16.624   11.205   16.624   11.205 0.000000 0.000000 
1 1 1   21    0   19 o   21.126   13.630   6.1031   15.750   6.1031   15.750   6.1031   15.750   21.126   13.630   21.126   13.630 0.000000 0.000000 
1 1 1   21    0   20 o   10.931   7.9783 -25.0999   12.341 -25.0999   12.341 -25.0999   12.341   10.931   7.9783   10.931   7.9783 0.000000 0.000000 
1 1 1   21    0   21 o   12.404   8.8833 -14.7862   12.048 -14.7862   12.048 -14.7862   12.048   12.404   8.8833   12.404   8.8833 0.000000 0.000000 
1 1 1   21    0   22 o   11.722   8.4448 -16.3314   11.614 -16.3314   11.614 -16.3314   11.614   11.722   8.4448   11.722   8.4448 0.000000 0.000000 
1 1 1   21    0   23 o   16.095   10.824   0.0476   11.680   0.0476   11.680   0.0476   11.680   16.095   10.824   16.095   10.824 0.000000 0.000000 
1 1 1   21    0   24 o   20.448   12.534   9.4422   11.578   9.4422   11.578   9.4422   11.578   20.448   12.534   20.448   12.534 0.000000 0.000000 
1 1 1   21    0   25 o   22.338   13.088   12.845   11.549   12.845   11.549   12.845   11.549   22.338   13.088   22.338   13.088 0.000000 0.000000 
1 1 1   21    0   26 o   19.837   12.251   9.6576   11.250   9.6576   11.250   9.6576   11.250   19.837   12.251   19.837   12.251 0.000000 0.000000 
1 1 1   21    1    0 o   14.783   10.389 -13.7757   13.953 -13.7757   13.953 -13.7757   13.953   14.783   10.389   14.783   10.389 0.000000 0.000000 
1 1 1   21    1    1 o   13.968   6.9872 -21.5060   9.6125 -28.1023   13.325 -14.3477   13.881   16.261   8.1475   19.363   9.4343 -3.102064 12.46548 
1 1 1   21    1    2 o   14.019   7.0205 -22.4022   9.8321 -11.7101   13.825 -33.3439   13.986   19.937   9.6438   15.996   8.0590 3.940707 12.56785 
1 1 1   21    1    3 o   21.429   9.6186   1.0335   10.082  -0.2967   14.129   2.4136   14.392   23.457   10.851   24.562   11.209 -1.104425 15.60095 
1 1 1   21    1    4 o   18.236   8.6725  -6.9278   10.165 -29.0127   14.463   14.632   14.290   16.950   8.4921   29.895   12.393 -12.94554 15.02350 
1 1 1   21    1    5 o   21.998   9.8178   2.0781   10.345   22.115   14.623 -17.9995   14.638   34.036   13.042   18.976   9.3364 15.06070 16.03926 
1 1 1   21    1    6 o   23.840   10.215   5.8800   10.236  -3.0064   14.429   14.884   14.524   22.466   10.578   29.703   12.419 -7.237404 16.31334 
1 1 1   21    1    7 o   27.950   10.884   12.430   10.305  -0.9286   14.337   26.711   14.823   22.932   10.717   36.367   13.291 -13.43525 17.07342 
1 1 1   21    1    8 o   23.595   10.183   5.8585   10.313  -0.7248   14.152   13.314   15.061   22.744   10.635   28.486   12.300 -5.742641 16.25976 
1 1 1   21    1    9 o   41.523   14.222   38.072   16.737   28.062   25.717   45.426   22.044   32.613   14.922   40.678   15.896 -8.065548 21.80271 
1 1 1   21    1   11 o   23.653   10.762   4.8839   13.139   12.333   16.943  -6.3533   20.810   27.233   12.324   23.406   11.436 3.826052 16.81259 
1 1 1   21    1   12 f   27.965   10.758   14.066   9.9742   15.212   13.488   12.683   14.816   28.064   11.864   26.840   11.877 1.223482 16.78683 
1 1 1   21    1   13 o   19.337   8.9584  -0.3909   9.6836 -17.4025   13.063   20.364   14.428   17.066   8.4730   30.082   12.460 -13.01553 15.06822 
1 1 1   21    1   14 o   19.936   9.1280   1.5229   9.6453  -3.7009   13.077   7.7559   14.284   20.013   9.6036   24.078   11.055 -4.065649 14.64411 
1 1 1   21    1   15 o   16.983   8.5115 -21.7619   14.583 -17.7266   22.769 -24.5683   18.988   21.030   10.553   18.833   9.4756 2.197575 14.18296 
1 1 1   21    1   16 o   24.194   10.111   10.511   9.6201   17.652   12.954   1.7312   14.364   27.595   11.644   21.478   10.241 6.117136 15.50642 
1 1 1   21    1   17 o   20.919   9.3632   5.3105   9.4820  -6.6613   12.555   21.205   14.466   18.264   8.9150   28.188   12.112 -9.923950 15.03931 
1 1 1   21    1   18 f   15.597   7.6079  -7.5212   9.0995   1.1141   12.234 -18.2125   13.613   19.957   9.4979   16.407   8.2228 3.549965 12.56279 
1 1 1   21    1   19 o   16.952   8.2940  -6.8800   11.056 -11.6462   13.961   1.1365   18.107   17.497   8.6992   21.145   10.400 -3.648254 13.55868 
1 1 1   21    1   20 o   17.398   8.2082  -0.3334   8.7661   9.1734   11.749 -12.2712   13.166   22.043   10.086   16.776   8.3579 5.266779 13.09889 
1 1 1   21    1   21 o   14.144   7.0017 -10.2079   8.6774  -6.1921   11.521 -15.4728   13.191   16.951   8.3287   16.047   8.0496 0.9038773 11.58287 
1 1 1   21    1   22 o   24.779   9.8957   14.217   8.7116   10.656   11.431   19.152   13.454   21.853   9.9799   24.809   11.125 -2.956150 14.94554 
1 1 1   21    1   23 o   27.241   10.042   17.598   8.4881   20.110   11.090   14.045   13.189   26.227   10.899   22.382   10.399 3.845055 15.06368 
1 1 1   21    1   24 o   24.348   9.7023   14.519   8.3574   17.044   10.844   10.826   13.116   24.071   10.415   20.852   9.8979 3.218370 14.36790 
1 1 1   21    1   25 o   15.964   7.6391  -0.3298   8.1441  -3.1102   10.568   3.7352   12.779   16.257   7.9859   18.506   9.0246 -2.248941 12.05060 
1 1 1   21    1   26 o   20.869   8.9794   10.506   7.9705   9.2961   10.515   12.140   12.221   19.668   9.1868   20.405   9.6468 -0.7370243 13.32131 
1 1 1   21    2    0 o   16.828   11.450  -6.0975   13.846  -6.0975   13.846  -6.0975   13.846   16.828   11.450   16.828   11.450 0.000000 0.000000 
1 1 1   21    2    1 o   24.412   10.205   7.0427   9.8046   1.5896   13.999   12.293   13.736   23.843   10.946   28.420   11.991 -4.576986 16.23571 
1 1 1   21    2    2 o   27.707   10.740   11.817   10.001   1.1981   13.960   23.014   14.335   23.655   10.886   34.577   12.990 -10.92223 16.94840 
1 1 1   21    2    3 f   30.253   10.959   15.170   10.045   1.5631   14.041   29.433   14.376   23.769   10.931   38.891   13.181 -15.12156 17.12395 
1 1 1   21    2    4 o   25.921   10.535   9.4633   10.064   8.2612   13.874   10.798   14.621   26.302   11.572   27.617   12.021 -1.315445 16.68610 
1 1 1   21    2    5 o   17.680   8.4506  -7.2900   9.9052 -18.5109   13.818   4.5684   14.206   18.092   8.9339   24.754   11.235 -6.662058 14.35415 
1 1 1   21    2    6 o   34.176   11.022   20.158   10.088   26.730   14.026   13.114   14.521   36.588   12.985   28.369   12.161 8.218983 17.79044 
1 1 1   21    2    7 o   19.423   9.0205  -2.1189   9.9093   2.3606   13.523  -7.3131   14.562   23.349   10.734   20.935   10.069 2.413876 14.71737 
1 1 1   21    2    8 o   44.113   10.022   31.250   10.169   24.749   13.616   39.450   15.291   34.857   12.738   43.916   13.492 -9.059593 18.55500 
1 1 1   21    2    9 o   24.636   10.678   7.9451   11.439   14.992   14.206  -5.0453   19.288   28.501   12.118   23.309   11.303 5.192263 16.57091 
1 1 1   21    2   11 o   22.595   10.435   3.1048   12.987  -1.9234   16.003   12.805   22.227   22.275   10.672   27.171   12.893 -4.895952 16.73714 
1 1 1   21    2   12 o   26.960   10.523   13.118   9.6524   10.033   12.772   17.227   14.739   25.082   11.066   28.350   12.204 -3.267336 16.47461 
1 1 1   21    2   13 o   19.408   8.9395   0.6439   9.4417  -4.7762   12.745   7.2377   14.057   19.519   9.3959   23.813   10.946 -4.294384 14.42550 
1 1 1   21    2   14 o   16.198   7.8663  -7.9195   9.4379  -4.2856   12.559 -12.6335   14.305   19.336   9.3130   18.378   9.0776 0.9587688 13.00519 
1 1 1   21    2   15 o   32.072   12.891   27.915   14.888   32.950   24.131   24.820   18.917   29.210   13.731   28.565   12.965 0.6449242 18.88442 
1 1 1   21    2   16 o   16.129   7.8298  -6.8416   9.3242 -15.7653   12.117   6.1157   14.601   16.089   8.0162   22.451   10.593 -6.362249 13.28400 
1 1 1   21    2   17 o   16.854   8.0804  -3.7093   9.2094   7.6605   12.107 -19.3207   14.187   22.211   10.191   16.565   8.3147 5.646603 13.15247 
1 1 1   21    2   18 o   15.242   7.4489  -7.5806   8.8435  -5.9318   11.216 -10.2902   14.378   17.290   8.4364   17.942   8.9046 -0.6521702 12.26641 
1 1 1   21    2   19 o   21.305   9.7419   7.4143   10.935   8.5187   12.836   4.4906   20.885   21.890   10.199   21.693   10.761 0.1965275 14.82623 
1 1 1   21    2   20 o   14.947   7.3120  -6.9034   8.5828 -13.7464   10.883   4.3547   13.959   15.026   7.5039   20.405   9.8252 -5.378758 12.36300 
1 1 1   21    2   21 o   23.308   9.6872   12.098   8.7630   4.0103   11.008   26.087   14.478   19.379   9.1599   27.278   11.916 -7.898659 15.02956 
1 1 1   21    2   22 o   19.332   8.7901   5.8011   8.7456   11.155   11.106  -2.9366   14.189   21.744   9.8939   18.161   8.9834 3.583570 13.36381 
1 1 1   21    2   23 o   18.756   8.6218   5.2333   8.7223   1.1894   11.122   11.694   14.058   17.918   8.6628   21.122   10.088 -3.204027 13.29673 
1 1 1   21    2   24 o   17.190   8.1251   2.2296   8.6606  -7.2938   10.971   17.978   14.108   15.566   7.7346   22.432   10.530 -6.865284 13.06527 
1 1 1   21    2   25 o   21.684   9.3423   12.171   8.6507   13.782   10.919   9.4571   14.176   21.494   9.7917   19.597   9.5450 1.897003 13.67422 
1 1 1   21    2   26 o   16.276   7.7678   1.5541   8.3035  -0.8982   10.459   5.7340   13.655   16.274   7.9841   18.338   9.0218 -2.063984 12.04731 
1 1 1   21    3    0 o   20.135   13.267  -0.5345   16.082  -0.5345   16.082  -0.5345   16.082   20.135   13.267   20.135   13.267 0.000000 0.000000 
1 1 1   21    3    1 o   22.465   10.164   2.5453   11.516  -2.0678   16.190   7.2701   16.385   23.199   11.007   26.134   11.940 -2.935055 16.23964 
1 1 1   21    3    2 o   18.643   8.9590  -8.0163   11.468  -1.6029   15.752 -15.2490   16.728   23.098   10.930   20.435   10.040 2.662390 14.84097 
1 1 1   21    3    3 o   20.433   9.6175  -3.2109   11.907 -10.6744   16.574   4.7491   17.116   21.225   10.334   25.399   11.816 -4.174000 15.69741 
1 1 1   21    3    4 o   16.557   8.2030 -18.0870   12.003 -18.8925   15.918 -17.0253   18.276   19.175   9.4906   20.811   10.276 -1.636370 13.98822 
1 1 1   21    3    5 o   26.133   11.157   10.305   12.135   0.6044   16.485   21.777   17.928   23.744   11.219   31.298   13.467 -7.554113 17.52760 
1 1 1   21    3    6 o   25.188   11.012   8.6265   12.387   13.277   16.666   2.8862   18.516   27.747   12.417   24.854   11.786 2.893377 17.11984 
1 1 1   21    3    7 o   16.505   8.1817 -17.5069   12.000  -0.1897   16.051 -39.4518   18.069   23.057   10.946   17.358   8.7937 5.698704 14.04066 
1 1 1   21    3    8 o   18.309   8.8888  -9.2443   12.025 -11.6480   15.859  -5.9940   18.442   20.099   9.8546   22.396   10.904 -2.296803 14.69705 
1 1 1   21    3    9 o   19.989   9.7894 -10.5507   15.515 -10.5507   15.515   0.0000   0.0000   19.989   9.7894  ?   ?  0.000000 9.789444 
1 1 1   21    3   11 o   22.720   11.085  -1.9770   19.351   0.0000   0.0000  -1.9770   19.351  ?   ?    22.720   11.085 0.000000 11.08518 
1 1 1   21    3   12 o   27.696   11.209   15.960   11.340   0.4320   14.611   39.488   17.985   21.538   10.286   36.297   14.306 -14.75905 17.61947 
1 1 1   21    3   13 o   20.839   9.6071   3.2272   10.939   2.8196   13.976   3.8718   17.575   21.739   10.289   22.884   11.021 -1.144880 15.07717 
1 1 1   21    3   14 o   20.637   9.5263   3.4902   10.807  -9.5041   13.728   24.674   17.527   18.311   9.0155   28.515   12.749 -10.20362 15.61435 
1 1 1   21    3   15 o   22.062   10.762   3.0419   18.221   0.0000   0.0000   3.0419   18.221  ?   ?    22.062   10.762 0.000000 10.76243 
1 1 1   21    3   16 o   29.401   11.383   21.179   11.223   16.792   13.761   29.891   19.394   25.556   11.370   28.127   12.902 -2.570543 17.19744 
1 1 1   21    3   17 o   17.389   8.4264  -3.9479   10.673  -0.0831   13.113 -11.5319   18.369   19.482   9.4162   19.031   9.5398 0.4518166 13.40422 
1 1 1   21    3   18 o   13.673   6.8562 -16.0153   9.5259 -14.6195   12.742 -17.7838   14.343   16.058   8.0342   16.387   8.2438 -0.3293095 11.51126 
1 1 1   21    3   19 o   16.073   7.9305  -8.0147   10.812  -7.2093   12.387 -10.5916   22.155   17.060   8.4307   19.402   9.8187 -2.341434 12.94152 
1 1 1   21    3   20 o   18.682   8.7336   3.5231   9.5355   25.081   12.602 -25.3518   14.585   28.145   11.650   15.169   7.7068 12.97639 13.96882 
1 1 1   21    3   21 o   14.760   7.2870  -7.7851   9.1752  -6.7239   12.014  -9.2700   14.212   16.538   8.1961   16.948   8.4803 -0.4096413 11.79375 
1 1 1   21    3   22 o   11.982   6.0717 -19.2481   8.6553 -17.6834   10.884 -21.9394   14.275   13.821   6.9810   15.028   7.6343 -1.207231 10.34487 
1 1 1   21    3   23 o   20.754   9.1511   10.125   8.7201   7.0154   10.924   15.585   14.477   19.214   9.0947   21.438   10.238 -2.224516 13.69427 
1 1 1   21    3   24 o   17.077   8.0826   2.9194   8.6235 -12.2342   10.774   29.932   14.385   14.277   7.1771   25.594   11.489 -11.31777 13.54619 
1 1 1   21    3   25 o   15.408   7.5120  -1.5882   8.8414   3.6391   11.337  -9.7030   14.125   17.531   8.5382   15.765   7.9619 1.765719 11.67446 
1 1 1   21    4    0 o   23.115   14.654   5.7754   17.244   5.7754   17.244   5.7754   17.244   23.115   14.654   23.115   14.654 0.000000 0.000000 
1 1 1   21    4    1 o   20.436   9.5654  -1.0235   11.499 -17.2126   15.804   17.188   16.762   18.998   9.4125   28.643   12.655 -9.644442 15.77186 
1 1 1   21    4    2 o   18.277   8.8376  -8.0562   11.585   10.428   16.098 -27.9162   16.686   26.051   11.876   17.830   8.9589 8.221117 14.87612 
1 1 1   21    4    3 o   16.258   8.0444 -15.7235   11.404  -7.2686   15.378 -26.0566   17.001   20.692   10.047   18.224   9.1412 2.467945 13.58324 
1 1 1   21    4    4 o   17.263   8.4465 -11.3149   11.471   18.415   15.154 -51.2093   17.554   29.078   12.443   15.706   8.0226 13.37157 14.80492 
1 1 1   21    4    5 o   30.644   11.627   19.150   11.552   29.813   15.388   5.3797   17.486   34.902   13.377   24.368   11.526 10.53402 17.65784 
1 1 1   21    4    6 o   20.417   9.5282   0.1606   11.272  -2.6999   14.616   4.3582   17.706   21.158   10.153   23.979   11.416 -2.820889 15.27772 
1 1 1   21    4    7 o   25.736   10.900   12.016   11.423   8.2546   14.627   17.894   18.287   24.332   11.178   27.695   12.638 -3.363468 16.87177 
1 1 1   21    4    8 o   24.560   10.710   10.196   11.651   26.007   14.766 -15.8854   18.965   32.109   12.862   20.109   10.021 11.99957 16.30453 
1 1 1   21    4    9 o   19.785   9.6458  -6.3600   14.576  -6.3600   14.576   0.0000   0.0000   19.785   9.6458  ?   ?  0.000000 9.645791 
1 1 1   21    4   10 o   20.546   9.5840   2.0364   11.384  -3.2985   14.288   11.310   18.837   20.183   9.7726   24.777   11.790 -4.594109 15.31357 
1 1 1   21    4   11 o   28.694   12.911   25.732   18.293   0.0000   0.0000   25.732   18.293  ?   ?    28.694   12.911 0.000000 12.91135 
1 1 1   21    4   12 o   24.229   11.383   12.178   16.548   0.0000   0.0000   12.178   16.548  ?   ?    24.229   11.383 0.000000 11.38321 
1 1 1   21    4   13 o   19.309   9.1107   1.0066   10.805   4.1254   14.333  -3.0993   16.445   21.364   10.198   20.244   9.9477 1.119661 14.24655 
1 1 1   21    4   14 f   16.149   7.9328  -8.5045   10.433 -10.2985   13.536  -5.8798   16.373   17.525   8.6878   19.445   9.6245 -1.920366 12.96568 
1 1 1   21    4   15 o   18.989   9.4492  -7.4490   16.625   0.0000   0.0000  -7.4490   16.625  ?   ?    18.989   9.4492 0.000000 9.449245 
1 1 1   21    4   16 o   16.378   8.0076  -5.8772   10.254   1.8218   13.077 -18.1648   16.521   19.584   9.4500   17.195   8.6750 2.388618 12.82802 
1 1 1   21    4   17 o   22.872   10.021   12.068   10.307   4.3190   12.894   25.779   17.151   19.942   9.5610   25.736   11.922 -5.793518 15.28259 
1 1 1   21    4   18 o   14.988   7.4118  -8.6660   9.6311 -10.9702   11.527  -3.3377   17.529   15.644   7.7982   19.002   9.4948 -3.358587 12.28664 
1 1 1   21    4   19 o   16.802   8.2592  -4.0920   11.368  -4.0920   11.368   0.0000   0.0000   16.802   8.2592  ?   ?  0.000000 8.259170 
1 1 1   21    4   20 o   20.271   9.1715   8.6939   9.3788   5.8238   11.150   15.636   17.341   19.190   9.1138   21.479   10.483 -2.289080 13.89067 
1 1 1   21    4   21 o   21.128   9.4443   11.304   9.6145   16.899   11.407  -2.4199   17.866   23.029   10.291   18.176   9.1510 4.853134 13.77137 
1 1 1   21    4   22 o   17.787   8.3633   4.5000   8.9612   0.6168   10.469   15.148   17.335   16.895   8.2233   20.378   10.052 -3.482872 12.98716 
1 1 1   21    4   23 o   18.115   8.5194   6.0553   9.3085   5.9952   10.846   6.2232   18.138   18.183   8.7310   18.527   9.3137 -0.3442516 12.76617 
1 1 1   21    4   24 o   12.531   6.3227 -13.6423   8.7896 -10.2432   10.268 -22.9646   17.004   13.991   7.0297   14.988   7.6742 -0.9965467 10.40724 
1 1 1   21    5    0 o   34.756   15.362   23.087   13.222   23.087   13.222   23.087   13.222   34.756   15.362   34.756   15.362 0.000000 0.000000 
1 1 1   21    5    1 f   19.430   8.9243   1.4939   9.3202   7.1079   13.073  -4.3095   13.291   23.080   10.589   19.600   9.4747 3.480080 14.20924 
1 1 1   21    5    2 f   20.128   9.0873   3.2401   9.1505  -1.8763   12.660   8.8363   13.241   19.927   9.5326   23.725   10.798 -3.798071 14.40400 
1 1 1   21    5    3 o   18.738   8.7089   0.1145   9.2637  -5.3798   12.940   5.8906   13.268   19.076   9.2518   22.567   10.466 -3.491045 13.96869 
1 1 1   21    5    4 o   22.285   9.8226   7.1487   10.038   6.5831   14.850   7.6246   13.621   23.007   10.801   23.146   10.688 -0.1394119 15.19536 
1 1 1   21    5    5 o   21.807   9.6902   6.4407   9.9650  -8.0324   14.577   19.138   13.654   19.117   9.3880   27.907   11.873 -8.790213 15.13600 
1 1 1   21    5    6 o   20.191   9.2547   3.2400   9.9509   4.8895   14.344   1.7096   13.817   22.116   10.454   21.053   10.040 1.062523 14.49434 
1 1 1   21    5    7 o   15.859   7.9241 -17.1518   12.211 -14.2018   14.190 -25.5711   23.972   17.546   8.7310   19.780   10.032 -2.234371 13.29947 
1 1 1   21    5    8 o   16.927   8.3527 -10.5176   12.009 -13.8957   13.935  -0.7690   23.672   17.357   8.6394   22.224   11.094 -4.867212 14.06086 
1 1 1   21    5    9 o   22.102   9.8350   8.1506   10.300   5.0260   14.539   11.298   14.593   21.620   10.307   23.525   10.933 -1.904892 15.02541 
1 1 1   21    5   10 o   21.565   9.6783   7.5284   10.204   6.9084   14.086   8.2129   14.802   21.829   10.331   22.286   10.560 -0.4568577 14.77291 
1 1 1   21    5   11 o   15.058   7.4428 -10.4036   9.6745  -4.7721   13.159 -17.0280   14.272   18.330   8.9852   16.615   8.3397 1.715776 12.25909 
1 1 1   21    5   12 o   21.877   9.6371   9.1588   9.6491   3.2131   13.472   15.421   13.826   20.158   9.6928   24.057   10.982 -3.899256 14.64795 
1 1 1   21    5   13 o   19.558   9.6963  -1.8961   16.869   0.0000   0.0000  -1.8961   16.869  ?   ?    19.558   9.6963 0.000000 9.696322 
1 1 1   21    5   14 o   19.178   9.5392  -2.6112   16.863   0.0000   0.0000  -2.6112   16.863  ?   ?    19.178   9.5392 0.000000 9.539186 
1 1 1   21    5   15 o   19.783   9.7547   3.0572   16.268   0.0000   0.0000   3.0572   16.268  ?   ?    19.783   9.7547 0.000000 9.754689 
1 1 1   21    5   16 o   13.562   6.7653 -11.5443   8.7404  -5.9948   11.564 -18.9384   13.349   16.452   8.1330   15.138   7.6561 1.314095 11.16967 
1 1 1   21    5   17 o   19.007   8.7611   5.9172   9.0905   18.256   12.256  -9.1717   13.553   23.739   10.634   16.472   8.2481 7.266891 13.45765 
1 1 1   21    5   18 o   13.892   6.8779  -7.9039   8.3867   0.8865   10.721 -21.7671   13.463   17.370   8.4239   14.522   7.3811 2.848004 11.20011 
1 1 1   21    5   19 o   13.445   6.7106 -10.1013   8.6541  -8.7932   10.762 -12.4946   14.558   14.953   7.4666   15.900   8.0361 -0.9469995 10.96944 
1 1 1   21    5   20 o   14.837   7.3067  -4.4391   9.0311  -3.9328   10.630  -5.7528   17.122   15.683   7.7609   17.092   8.6477 -1.409392 11.61958 
1 1 1   21    5   21 o   18.063   8.5087   6.4166   9.3528   8.1067   11.201   2.5236   16.999   18.611   8.9196   17.758   8.9385 0.8533268 12.62760 
1 1 1   21    5   22 o   20.279   9.2104   12.689   9.5686   15.873   11.407   5.1295   17.575   20.740   9.6476   17.741   8.9501 2.999348 13.15976 
1 1 1   21    5   23 o   11.348   5.7928 -21.5536   9.0293 -27.0602   10.770  -8.5251   16.566   11.817   6.0552   15.783   8.0378 -3.965549 10.06334 
1 1 1   21    6    0 o   32.956   15.493   22.052   13.511   22.052   13.511   22.052   13.511   32.956   15.493   32.956   15.493 0.000000 0.000000 
1 1 1   21    6    1 o   20.106   9.0962   5.1603   9.2234   11.966   12.994  -1.7496   13.094   23.334   10.650   19.083   9.2672 4.251049 14.11758 
1 1 1   21    6    2 o   17.515   8.2780  -0.6019   8.9877   0.6832   12.321  -2.0631   13.139   19.427   9.3223   18.995   9.2378 0.4316750 13.12406 
1 1 1   21    6    3 o   19.736   8.9567   4.6569   9.0264   1.2034   12.285   8.7094   13.307   19.516   9.3501   22.048   10.310 -2.532202 13.91858 
1 1 1   21    6    4 o   23.190   9.9286   11.184   9.6584   7.1942   14.009   14.799   13.334   21.537   10.225   24.168   10.935 -2.631433 14.97064 
1 1 1   21    6    5 o   16.476   7.9733  -4.1361   9.4781  -0.0545   13.956  -7.6300   12.912   19.505   9.4939   17.465   8.6262 2.040409 12.82755 
1 1 1   21    6    6 o   17.275   8.3901  -3.5936   10.740  -7.0169   12.000   10.194   24.082   17.076   8.4117   22.245   11.117 -5.169350 13.94093 
1 1 1   21    6    7 o   16.551   8.1016  -5.6896   10.586  -1.2081   11.815 -23.9364   23.841   18.285   8.8616   18.633   9.5030 -0.3485374 12.99368 
1 1 1   21    6    8 o   14.579   7.1728  -8.0201   8.6362  -1.2626   11.493 -16.7845   13.089   18.021   8.7352   15.676   7.8845 2.344851 11.76728 
1 1 1   21    6    9 o   21.967   9.4623   10.214   8.8708   22.007   11.737  -5.4988   13.548   27.342   11.274   17.684   8.7530 9.658895 14.27307 
1 1 1   21    6   10 o   18.768   8.6322   4.4803   8.7608   1.4563   11.312   9.0120   13.848   18.405   8.8581   20.924   9.9983 -2.518091 13.35779 
1 1 1   21    6   11 o   18.415   8.5253   4.0608   8.7471   13.033   11.631  -7.6182   13.270   22.252   10.125   16.880   8.4068 5.371439 13.16016 
1 1 1   21    6   12 o   19.247   8.7543   6.2592   8.6852   8.5088   11.318   3.0377   13.545   20.286   9.4935   18.933   9.2454 1.353468 13.25158 
1 1 1   21    6   13 o   29.490   10.513   22.408   9.2035   30.667   11.252   5.7139   15.998   32.243   11.610   19.508   9.6291 12.73533 15.08375 
1 1 1   21    6   14 o   16.434   7.8341   0.6331   8.3971 -12.6494   10.885   20.158   13.197   14.477   7.2692   23.454   10.716 -8.976221 12.94848 
1 1 1   21    6   15 o   16.547   8.1594  -2.3757   11.384   20.132   24.689  -8.4535   12.830   20.502   10.374   15.906   7.9735 4.595976 13.08453 
1 1 1   21    6   16 o   18.958   9.2385   7.7932   13.329   18.859   25.074   3.4348   15.736   19.955   10.135   18.239   9.0948 1.716280 13.61768 
1 1 1   21    6   17 f   13.775   6.8476  -7.4709   8.6345 -18.5760   10.376   17.537   15.571   12.903   6.5500   20.528   9.9998 -7.625362 11.95397 
1 1 1   21    6   18 f   21.779   9.3238   13.831   8.5164   18.578   10.814   6.0772   13.820   22.525   10.046   17.955   8.8788 4.570414 13.40755 
1 1 1   21    6   19 o   15.392   7.4808   0.0961   8.5809  -7.3028   10.527   14.748   14.813   14.455   7.2424   19.239   9.4513 -4.784225 11.90711 
1 1 1   21    6   20 o   15.498   7.4804   1.5129   8.2068   1.2221   10.278   2.0246   13.633   15.931   7.8353   16.592   8.3025 -0.6609535 11.41593 
1 1 1   21    6   21 o   15.448   7.5207   1.6262   8.7706  -7.9905   11.341   15.935   13.834   14.248   7.1880   18.823   9.2239 -4.575759 11.69394 
1 1 1   21    6   22 o   20.383   9.0893   14.941   8.8465   14.591   11.533   15.440   13.789   18.733   8.9974   18.285   9.0089 0.4487991 12.73240 
1 1 1   21    7    0 o   31.955   15.065   21.295   12.783   21.295   12.783   21.295   12.783   31.955   15.065   31.955   15.065 0.000000 0.000000 
1 1 1   21    7    1 o   18.801   8.6645   5.3051   8.8851  -6.5718   12.278   18.363   12.874   16.517   8.2027   23.642   10.717 -7.125368 13.49560 
1 1 1   21    7    2 o   21.629   9.4118   10.916   8.9572   20.801   12.324  -0.1541   13.042   24.999   10.955   18.061   8.8715 6.938616 14.09658 
1 1 1   21    7    3 o   19.248   8.9205   6.3078   9.6156  -7.5147   14.112   18.288   13.138   16.946   8.4749   23.344   10.675 -6.398277 13.63045 
1 1 1   21    7    4 o   14.739   7.4115 -14.0697   11.531 -20.0521   13.183   5.4017   23.784   14.730   7.4673   19.875   10.071 -5.145900 12.53746 
1 1 1   21    7    5 o   21.708   9.7727   12.514   10.496   11.174   11.650   18.292   24.188   20.897   9.7303   21.040   10.600 -0.1427765 14.38862 
1 1 1   21    7    6 o   32.630   10.445   25.877   9.0723   24.553   12.200   27.515   13.570   26.383   11.224   26.426   11.540 -0.4349136E-01 16.09773 
1 1 1   21    7    7 o   16.167   7.7876  -0.5609   8.7879   2.2746   11.600  -4.3796   13.462   17.895   8.6975   16.957   8.4489 0.9374561 12.12564 
1 1 1   21    7    8 o   16.187   7.7983  -0.2765   8.8195   9.1233   11.512 -13.6353   13.723   19.759   9.3479   15.526   7.8417 4.233523 12.20144 
1 1 1   21    7    9 o   21.357   9.3330   11.896   8.8901   15.128   11.669   7.4261   13.725   21.702   9.9745   19.089   9.3183 2.612801 13.65000 
1 1 1   21    7   10 o   16.469   7.8768   1.4497   8.6362  -2.6410   11.308   7.1761   13.379   16.271   8.0433   18.823   9.1909 -2.551754 12.21341 
1 1 1   21    7   11 o   15.160   7.3833  -2.0141   8.4760 -11.8098   11.143   11.434   13.056   14.375   7.2359   19.667   9.4782 -5.292400 11.92448 
1 1 1   21    7   12 o   12.265   6.1870 -13.9300   8.3867  -9.1808   10.892 -20.8470   13.144   14.579   7.3133   13.976   7.1216 0.6025629 10.20794 
1 1 1   21    7   13 o   14.170   6.9982  -4.7907   8.4910  -5.4500   11.069  -3.8481   13.235   15.186   7.5814   16.106   8.0769 -0.9196033 11.07761 
1 1 1   21    7   14 o   15.275   7.4256  -0.2416   8.4646   9.9622   11.143 -14.1630   13.016   18.706   8.9469   14.435   7.3288 4.270464 11.56542 
1 1 1   21    7   15 o   16.087   7.9774   0.4611   11.449   15.329   24.572  -3.6620   12.940   18.174   9.2999   15.674   7.8776 2.500360 12.18788 
1 1 1   21    7   16 o   13.316   6.6346  -6.3145   8.2996  -6.8146   10.741  -5.5734   13.075   14.333   7.1998   15.219   7.6828 -0.8862553 10.52918 
1 1 1   21    7   17 o   18.548   8.9424   13.045   11.648   18.925   24.426   11.315   13.252   17.716   9.0805   17.824   8.7916 -0.1075993 12.63913 
1 1 1   21    7   18 o   16.296   8.1797   4.5340   13.731 -23.1805   24.504   17.221   16.579   15.196   7.8463   17.960   9.0113 -2.763440 11.94855 
1 1 1   21    7   19 o   13.377   6.7037  -5.5475   9.0375  -8.0315   10.390   2.1729   18.318   13.478   6.8092   15.907   8.1305 -2.428828 10.60523 
1 1 1   21    7   20 o   13.225   6.5930  -3.8537   8.2506  -1.5587   10.504  -7.5505   13.331   14.384   7.2109   14.154   7.2083 0.2301865 10.19587 
1 1 1   21    8    0 o   33.485   14.990   23.494   12.583   23.494   12.583   23.494   12.583   33.485   14.990   33.485   14.990 0.000000 0.000000 
1 1 1   21    8    1 o   13.647   6.8190  -8.2462   9.0406  -9.9953   13.827  -6.9403   11.948   15.315   7.7512   15.169   7.6165 0.1455431 10.86701 
1 1 1   21    8    2 o   17.979   8.4794   6.9858   9.3392   33.348   13.583 -16.6490   12.861   26.011   11.447   14.146   7.1924 11.86485 13.51915 
1 1 1   21    8    3 o   24.845   10.498   23.081   10.552   17.863   11.737   45.092   24.105   21.290   9.8627   21.402   10.756 -0.1128521 14.59327 
1 1 1   21    8    4 o   18.518   8.8292   9.1658   10.674   7.4098   11.945   16.123   23.776   17.943   8.7445   18.607   9.4895 -0.6633530 12.90417 
1 1 1   21    8    5 o   14.063   6.9496  -4.3773   8.4159  -6.3978   11.508  -2.0545   12.339   14.959   7.5060   15.940   7.9647 -0.9806013 10.94423 
1 1 1   21    8    6 o   24.694   9.8566   19.248   8.6389   21.567   11.698   16.465   12.812   22.381   10.172   19.977   9.5651 2.404100 13.96301 
1 1 1   21    8    7 o   23.430   9.6746   17.817   8.6590   20.221   11.880   15.093   12.647   21.499   9.9467   19.479   9.3727 2.019716 13.66694 
1 1 1   21    8    8 o   12.319   6.2048 -11.2842   8.2596  -8.6819   11.121 -14.4854   12.335   14.221   7.1675   13.883   7.0570 0.3382940 10.05849 
1 1 1   21    8    9 o   12.870   6.4432  -8.1110   8.2525   6.8130   11.097 -26.5756   12.344   17.196   8.3910   12.535   6.4268 4.661231 10.56942 
1 1 1   21    8   10 f   22.884   9.5806   18.116   8.6607   10.764   11.474   27.853   13.204   18.007   8.7285   22.336   10.386 -4.328871 13.56706 
1 1 1   21    8   11 o   19.124   8.6997   11.893   8.5806   1.4355   11.633   24.372   12.708   15.723   7.8370   21.227   9.9738 -5.504330 12.68442 
1 1 1   21    8   12 o   16.529   7.8419   6.1483   8.2142  -0.9034   10.720   16.176   12.784   14.957   7.4660   18.560   9.0452 -3.602626 11.72845 
1 1 1   21    8   13 o   19.758   8.8314   13.934   8.4059   19.217   11.066   6.7291   12.924   19.996   9.3669   16.362   8.1719 3.633862 12.43060 
1 1 1   21    8   14 o   16.049   7.6878   5.9329   8.2975   10.614   10.686  -1.1741   13.167   17.162   8.3427   14.971   7.5758 2.190151 11.26916 
1 1 1   21    8   15 o   16.871   8.2849   11.087   11.352   6.8672   24.674   12.220   12.785   15.814   8.1530   16.848   8.3675 -1.033803 11.68273 
1 1 1   21    8   16 o   17.255   8.1077   10.491   8.3982   11.813   10.923   8.5796   13.133   16.849   8.2435   15.901   7.9843 0.9470882 11.47624 
1 1 1   21    8   17 o   14.290   7.0350   2.1892   8.3534   3.9652   10.777  -0.4833   13.220   14.898   7.4442   14.426   7.3304 0.4719286 10.44756 
1 1 1   21    9    1 o   16.200   8.0563   7.6835   12.004   7.6835   12.004   0.0000   0.0000   16.200   8.0563  ?   ?  0.000000 8.056268 
1 1 1   21    9    2 o   13.964   6.9329  -1.2284   8.7456  -9.8213   12.192   7.8788   12.552   13.585   6.9161   16.179   8.0764 -2.594053 10.63297 
1 1 1   21    9    3 o   19.031   8.6783   13.953   8.6046   10.803   11.983   17.306   12.363   16.747   8.2791   18.100   8.8376 -1.353296 12.10975 
1 1 1   21    9    4 o   13.560   6.7522  -2.4229   8.5482 -13.4044   11.903   9.2722   12.284   13.025   6.6494   16.336   8.1280 -3.310535 10.50141 
1 1 1   21    9    5 o   13.911   6.8868  -0.5060   8.4012  -3.8466   11.575   3.2123   12.212   14.073   7.1188   15.216   7.6483 -1.143719 10.44862 
1 1 1   21    9    6 f   14.008   6.9249   0.1795   8.3811  -9.7885   11.714   10.636   11.997   13.272   6.7588   16.441   8.1554 -3.169701 10.59210 
1 1 1   21    9    7 o   16.800   7.9776   9.6108   8.5384   4.0896   11.904   15.462   12.254   15.149   7.6060   17.249   8.4976 -2.099537 11.40436 
1 1 1   21    9    8 o   14.802   7.2505   3.7853   8.5231  -3.6577   11.390   13.258   12.849   13.813   6.9960   16.510   8.2305 -2.696671 10.80208 
1 1 1   21    9    9 o   17.874   8.3016   12.888   8.3948   20.400   11.390   3.9548   12.421   18.504   8.9012   14.894   7.5154 3.609642 11.64954 
1 1 1   21    9   10 o   13.023   6.4988  -2.1459   8.0964  -9.2988   11.152   5.8273   11.774   12.827   6.5379   15.024   7.5459 -2.197259 9.984204 
1 1 1   21    9   11 o   14.238   6.9924   3.2585   8.0894   14.775   11.002 -10.2936   11.935   16.740   8.2078   12.814   6.5509 3.926215 10.50156 
1 1 1   21    9   12 o   16.767   7.9370   11.661   8.3226   8.7332   11.176   15.306   12.470   15.207   7.5958   16.153   8.0614 -0.9460077 11.07621 
1 1 1   21    9   13 o   12.171   6.1328  -4.7880   8.1207  -2.2837   10.925  -7.8796   12.139   13.281   6.7396   12.851   6.5727 0.4297237 9.413961 
1 1 1   21    9   14 o   14.086   6.9587   4.4796   8.4168   1.4377   11.271   8.3139   12.655   13.663   6.9240   14.593   7.3891 -0.9305830 10.12628 
1 1 1   21   10    0 o   16.966   11.308   2.6318   12.245   2.6318   12.245   2.6318   12.245   16.966   11.308   16.966   11.308 0.000000 0.000000 
1 1 1   21   10    1 o   13.593   6.8807   3.4173   10.920   7.2468   23.318   2.3417   12.358   13.870   7.1842   13.504   6.8833 0.3653135 9.949461 
1 1 1   21   10    2 o   15.325   7.6413   14.141   11.096   22.845   23.826   11.730   12.540   14.408   7.4522   14.631   7.4021 -0.2224455 10.50365 
1 1 1   21   10    3 o   11.656   5.9414  -8.1829   9.2129  -3.3167   11.787 -15.8227   14.769   12.788   6.5353   12.254   6.3171 0.5341482 9.089347 
1 1 1   21   10    4 o   13.749   6.8888   5.0404   9.5264   6.8151   12.198   2.2659   15.252   13.923   7.0712   13.475   6.9224 0.4476414 9.895534 
1 1 1   21   10    5 o   13.929   6.8924   5.8875   8.3767   8.4143   11.633   3.1661   12.072   14.103   7.1344   13.421   6.8373 0.6820564 9.881727 
1 1 1   21   10    6 o   12.175   6.1558  -2.5543   8.5955   9.9221   11.994 -15.7296   12.325   14.185   7.1836   11.648   5.9931 2.537378 9.355334 
1 1 1   21   10    7 o   13.326   6.6513   4.0044   8.5016  -3.2130   11.989   11.304   12.057   12.583   6.4433   14.258   7.2186 -1.674309 9.675929 
1 1 1   21   10    8 o   17.315   8.1855   18.810   8.7979   26.116   12.192   10.872   12.708   16.469   8.1782   13.998   7.1200 2.471701 10.84332 
1 1 1   21   10    9 o   11.202   5.7070  -7.2540   8.4124  -5.6273   11.985  -8.8338   11.811   12.177   6.2493   11.870   6.0974 0.3070898 8.731118 
1 1 1   22    0    0 o   20.934   14.276  -8.3671   21.779  -8.3671   21.779  -8.3671   21.779   20.934   14.276   20.934   14.276 0.000000 0.000000 
1 1 1   22    0    1 o   17.429   11.934  -5.3593   15.557  -5.3593   15.557  -5.3593   15.557   17.429   11.934   17.429   11.934 0.000000 0.000000 
1 1 1   22    0    2 o   24.771   14.929   12.182   15.839   12.182   15.839   12.182   15.839   24.771   14.929   24.771   14.929 0.000000 0.000000 
1 1 1   22    0    3 o   28.244   15.786   17.812   15.696   17.812   15.696   17.812   15.696   28.244   15.786   28.244   15.786 0.000000 0.000000 
1 1 1   22    0    4 o   13.063   9.4512 -25.1042   15.323 -25.1042   15.323 -25.1042   15.323   13.063   9.4512   13.063   9.4512 0.000000 0.000000 
1 1 1   22    0    5 o   19.520   12.879   1.6700   15.243   1.6700   15.243   1.6700   15.243   19.520   12.879   19.520   12.879 0.000000 0.000000 
1 1 1   22    0    6 o   19.168   12.719   0.9307   15.207   0.9307   15.207   0.9307   15.207   19.168   12.719   19.168   12.719 0.000000 0.000000 
1 1 1   22    0    7 o   24.197   15.543   9.7986   20.189   9.7986   20.189   9.7986   20.189   24.197   15.543   24.197   15.543 0.000000 0.000000 
1 1 1   22    0    8 f   14.625   10.573 -27.9925   18.978 -27.9925   18.978 -27.9925   18.978   14.625   10.573   14.625   10.573 0.000000 0.000000 
1 1 1   22    0    9 o   16.473   11.352  -5.7889   14.611  -5.7889   14.611  -5.7889   14.611   16.473   11.352   16.473   11.352 0.000000 0.000000 
1 1 1   22    0   10 o   21.259   13.531   7.0802   14.875   7.0802   14.875   7.0802   14.875   21.259   13.531   21.259   13.531 0.000000 0.000000 
1 1 1   22    0   11 f   15.932   11.041  -6.6315   14.313  -6.6315   14.313  -6.6315   14.313   15.932   11.041   15.932   11.041 0.000000 0.000000 
1 1 1   22    0   12 o   27.810   17.475   20.820   23.930   20.820   23.930   20.820   23.930   27.810   17.475   27.810   17.475 0.000000 0.000000 
1 1 1   22    0   13 o   16.503   11.782 -18.1205   20.553 -18.1205   20.553 -18.1205   20.553   16.503   11.782   16.503   11.782 0.000000 0.000000 
1 1 1   22    0   14 f   31.266   15.517   23.054   13.793   23.054   13.793   23.054   13.793   31.266   15.517   31.266   15.517 0.000000 0.000000 
1 1 1   22    0   15 o   15.086   10.509  -6.5137   13.408  -6.5137   13.408  -6.5137   13.408   15.086   10.509   15.086   10.509 0.000000 0.000000 
1 1 1   22    0   16 o   21.138   13.240   9.5440   13.612   9.5440   13.612   9.5440   13.612   21.138   13.240   21.138   13.240 0.000000 0.000000 
1 1 1   22    0   17 o   15.453   10.689  -4.0233   13.250  -4.0233   13.250  -4.0233   13.250   15.453   10.689   15.453   10.689 0.000000 0.000000 
1 1 1   22    0   18 o   12.141   8.7753 -17.9788   13.049 -17.9788   13.049 -17.9788   13.049   12.141   8.7753   12.141   8.7753 0.000000 0.000000 
1 1 1   22    0   19 o   17.287   11.578   2.7743   13.113   2.7743   13.113   2.7743   13.113   17.287   11.578   17.287   11.578 0.000000 0.000000 
1 1 1   22    0   20 o   18.829   12.249   7.1723   13.080   7.1723   13.080   7.1723   13.080   18.829   12.249   18.829   12.249 0.000000 0.000000 
1 1 1   22    0   21 o   13.949   9.8225  -6.2242   12.677  -6.2242   12.677  -6.2242   12.677   13.949   9.8225   13.949   9.8225 0.000000 0.000000 
1 1 1   22    1    0 o   41.604   16.050   32.420   14.906   32.420   14.906   32.420   14.906   41.604   16.050   41.604   16.050 0.000000 0.000000 
1 1 1   22    1    1 o   19.422   9.1169   4.7676   10.575   5.5202   14.877   3.9990   15.034   20.278   9.8545   19.957   9.7444 0.3214531 13.85870 
1 1 1   22    1    2 o   20.539   9.4328   7.7562   10.408  -2.3390   14.672   17.984   14.768   18.564   9.1741   23.678   11.002 -5.113800 14.32479 
1 1 1   22    1    3 o   16.215   7.9397  -4.9961   10.192   3.2057   14.552 -12.8947   14.280   19.614   9.5792   16.605   8.3360 3.009071 12.69843 
1 1 1   22    1    4 o   13.406   6.7611 -17.8764   9.9832 -12.1020   14.166 -23.5741   14.071   16.626   8.3401   15.043   7.6356 1.582357 11.30750 
1 1 1   22    1    5 o   19.790   9.2053   6.4886   10.384  -3.7665   14.462   17.400   14.918   18.033   8.9468   23.077   10.831 -5.043869 14.04854 
1 1 1   22    1    6 o   16.590   8.0892  -2.9788   10.260   0.8860   14.208  -7.1898   14.831   18.759   9.2236   17.461   8.7257 1.298248 12.69698 
1 1 1   22    1    7 o   19.253   9.4063   3.9568   14.069   0.6960   18.187   8.8158   22.201   19.211   9.6100   20.505   10.307 -1.293470 14.09230 
1 1 1   22    1    8 o   18.052   8.7860   1.1915   11.948   5.2894   17.996  -2.0389   15.978   19.695   9.8057   18.302   9.1323 1.393551 13.39962 
1 1 1   22    1    9 o   18.784   8.8918   5.2081   10.447   1.2755   14.286   9.7277   15.315   18.411   9.0899   20.233   9.8694 -1.821909 13.41759 
1 1 1   22    1   10 o   15.287   7.5850  -7.1268   10.406  -3.4748   14.190 -11.3757   15.305   17.368   8.6566   16.508   8.3311 0.8597431 12.01434 
1 1 1   22    1   11 o   22.000   9.8715   14.252   10.610  -5.9666   14.424   38.092   15.662   16.862   8.4529   28.110   12.333 -11.24757 14.95193 
1 1 1   22    1   12 o   19.512   9.6495   9.8959   16.330   28.199   25.151  -3.4412   21.470   21.041   10.626   18.119   9.2199 2.922546 14.06837 
1 1 1   22    1   13 o   19.959   9.7840   13.485   15.605   39.315   23.738  -6.1722   20.708   22.193   11.083   17.562   8.9478 4.631765 14.24430 
1 1 1   22    1   14 o   17.444   8.3394   4.3413   9.6580   8.9590   12.952  -1.4411   14.494   18.878   9.1789   16.991   8.5110 1.887035 12.51755 
1 1 1   22    1   15 o   22.607   9.8398   17.039   9.7952   36.521   13.197  -6.8626   14.617   28.653   11.896   16.030   8.0959 12.62303 14.38995 
1 1 1   22    1   16 o   16.601   8.0194   3.1642   9.4806   4.6293   12.423   1.1212   14.670   17.324   8.5386   16.918   8.4869 0.4060345 12.03891 
1 1 1   22    1   17 o   16.447   7.9514   3.4755   9.3691  -6.3594   12.733   15.088   13.836   15.203   7.6631   19.201   9.3694 -3.998453 12.10405 
1 1 1   22    1   18 o   25.376   10.313   23.640   9.6433   36.547   12.991   7.8022   14.391   26.718   11.479   17.363   8.6643 9.355442 14.38202 
1 1 1   22    1   19 o   15.986   7.7807   3.6035   9.3699   12.182   12.471  -7.5172   14.199   18.050   8.8262   14.953   7.5978 3.096956 11.64597 
1 1 1   22    1   20 o   14.438   7.1599  -1.4257   9.2240   1.2341   12.217  -4.9524   14.068   15.561   7.7973   14.978   7.6060 0.5820074 10.89260 
1 1 1   22    2    0 o   15.652   10.913  -9.3656   14.550  -9.3656   14.550  -9.3656   14.550   15.652   10.913   15.652   10.913 0.000000 0.000000 
1 1 1   22    2    1 o   14.110   7.0683 -13.5053   10.006 -29.2815   13.796   4.0023   14.534   14.179   7.2310   19.509   9.5375 -5.330395 11.96875 
1 1 1   22    2    2 o   29.903   11.065   24.330   10.325   20.386   14.415   28.484   14.795   24.042   11.064   26.943   11.898 -2.900961 16.24701 
1 1 1   22    2    3 o   28.297   10.952   22.484   10.387   28.913   14.537   15.778   14.848   27.230   11.916   22.337   10.582 4.892927 15.93635 
1 1 1   22    2    4 o   21.465   9.6627   11.010   10.259 -11.9516   14.085   36.954   14.972   16.373   8.2275   30.394   12.650 -14.02143 15.08995 
1 1 1   22    2    5 o   17.449   8.4092   0.6173   10.276  -0.1932   14.238   1.4987   14.847   18.327   9.0535   18.767   9.2660 -0.4399242 12.95473 
1 1 1   22    2    6 o   17.818   8.7910  -1.1355   13.281 -18.6491   16.181   35.025   23.250   16.128   8.1864   23.548   11.620 -7.419664 14.21440 
1 1 1   22    2    7 o   18.562   9.1120   2.6177   13.691  -4.5763   16.920   16.261   23.301   17.935   9.0132   20.844   10.489 -2.909075 13.82934 
1 1 1   22    2    8 o   15.281   7.5552  -6.2045   9.9924   0.5142   13.234 -15.1131   15.239   17.902   8.8214   16.024   8.1132 1.877428 11.98500 
1 1 1   22    2    9 o   17.718   8.4953   2.9777   10.184   4.4471   13.637   1.1247   15.314   18.649   9.1425   18.227   9.0701 0.4215755 12.87842 
1 1 1   22    2   10 o   18.683   8.8404   6.3119   10.305   10.047   13.582   1.2454   15.819   19.764   9.5597   18.136   9.0556 1.627972 13.16783 
1 1 1   22    2   11 o   16.394   7.9961  -0.4388   10.048   14.666   13.323 -20.3602   15.300   20.799   9.9022   15.106   7.6960 5.693361 12.54123 
1 1 1   22    2   12 o   19.755   9.1835   10.349   10.311   14.716   13.553   4.3486   15.886   20.475   9.8125   18.205   9.0876 2.269522 13.37422 
1 1 1   22    2   13 o   16.555   8.3282  -4.0984   14.635   23.535   23.691 -21.1503   18.610   19.906   10.083   15.670   8.0241 4.235878 12.88590 
1 1 1   22    2   14 o   16.599   8.3670  -2.9961   15.179  -0.5206   23.982  -4.6505   19.605   17.650   9.0435   17.011   8.6706 0.6392975 12.52849 
1 1 1   22    2   15 o   13.967   6.9726  -7.0407   9.3566   4.2475   12.418 -21.8659   14.231   17.194   8.4862   14.017   7.1647 3.177055 11.10623 
1 1 1   22    2   16 o   14.657   7.2521  -2.9996   9.2676  -2.0753   12.001  -4.3649   14.586   15.678   7.8369   15.861   8.0198 -0.1835127 11.21310 
1 1 1   22    2   17 o   28.553   10.529   26.988   9.3325   35.743   12.186   14.570   14.513   27.843   11.485   18.538   9.1544 9.305010 14.68713 
1 1 1   22    2   18 o   16.459   7.9290   5.2597   9.1155   17.717   11.624 -14.6349   14.690   19.867   9.3970   14.318   7.3157 5.548209 11.90896 
1 1 1   22    2   19 o   15.156   7.4221   1.7634   8.9159   1.9440   11.325   1.4691   14.459   15.581   7.7607   15.819   7.9969 -0.2383871 11.14357 
1 1 1   22    2   20 f   14.052   6.9876  -1.9611   9.0214  -0.9374   11.394  -3.6810   14.769   14.821   7.4413   14.975   7.6228 -0.1535797 10.65271 
1 1 1   22    3    0 o   39.893   17.988   34.894   18.118   34.894   18.118   34.894   18.118   39.893   17.988   39.893   17.988 0.000000 0.000000 
1 1 1   22    3    1 o   19.374   9.2953   6.8816   12.239   14.002   17.415  -0.0684   17.205   20.835   10.238   18.530   9.2803 2.305796 13.81812 
1 1 1   22    3    2 o   17.561   8.5961   0.2365   11.918  -6.5509   16.816   7.0869   16.894   17.555   8.8432   19.579   9.7058 -2.023952 13.13032 
1 1 1   22    3    3 o   27.481   11.425   26.757   12.193   30.800   16.500   21.892   18.099   25.085   11.647   22.133   10.781 2.951715 15.87069 
1 1 1   22    3    4 o   22.765   10.360   17.321   12.182   9.6960   16.601   26.217   17.931   19.880   9.8122   22.984   11.084 -3.103575 14.80350 
1 1 1   22    3    5 o   16.603   8.2262  -3.5803   12.074 -25.9691   16.078   25.377   18.285   15.056   7.6893   22.518   10.939 -7.462544 13.37104 
1 1 1   22    3    6 o   15.385   7.8265 -19.5527   15.394 -19.5527   15.394   0.0000   0.0000   15.385   7.8265  ?   ?  0.000000 7.826464 
1 1 1   22    3    7 f   20.850   10.203   17.079   16.747   17.079   16.747   0.0000   0.0000   20.850   10.203  ?   ?  0.000000 10.20261 
1 1 1   22    3    8 o   16.226   8.0615  -3.8663   11.909 -11.6790   15.611   7.0106   18.419   16.152   8.1817   18.919   9.4932 -2.766510 12.53238 
1 1 1   22    3    9 o   15.943   7.9337  -4.3890   11.719   2.4664   15.168 -14.5413   18.458   17.880   8.9181   16.400   8.3637 1.480570 12.22634 
1 1 1   22    3   10 o   23.069   10.370   20.424   11.768   13.369   14.983   31.783   19.011   19.699   9.6416   22.235   10.878 -2.535807 14.53586 
1 1 1   22    3   11 o   19.815   9.3693   12.371   11.537   36.495   14.782 -25.2246   18.454   26.331   11.745   15.244   7.8188 11.08686 14.10932 
1 1 1   22    3   12 o   17.491   8.4895   5.2333   10.952   9.4504   13.615  -2.4985   18.435   18.504   9.0843   17.016   8.6474 1.487967 12.54204 
1 1 1   22    3   13 o   17.895   9.0309   7.9231   17.979   0.0000   0.0000   7.9231   17.979  ?   ?    17.895   9.0309 0.000000 9.030876 
1 1 1   22    3   14 o   16.993   8.6311   2.1348   18.197   0.0000   0.0000   2.1348   18.197  ?   ?    16.993   8.6311 0.000000 8.631131 
1 1 1   22    3   15 o   15.584   7.8892  -4.5097   14.373   0.0000   0.0000  -4.5097   14.373  ?   ?    15.584   7.8892 0.000000 7.889245 
1 1 1   22    3   16 o   14.436   7.1871  -3.1498   9.6638  -9.6443   13.192   4.3718   14.197   14.490   7.3589   16.540   8.3045 -2.049867 11.09590 
1 1 1   22    3   17 f   22.979   9.9897   22.615   10.071   14.586   13.863   31.588   14.655   17.987   8.8942   21.513   10.282 -3.526731 13.59481 
1 1 1   22    3   18 o   14.977   7.4082   1.1428   9.6429   14.885   13.266 -14.2528   14.041   17.812   8.7876   13.839   7.0775 3.972689 11.28331 
1 1 1   22    3   19 o   15.797   7.7559   5.4582   9.9313   4.1744   13.651   6.9017   14.475   15.648   7.8936   16.026   8.0896 -0.3777361 11.30271 
1 1 1   22    4    0 o   15.243   10.819 -15.1051   16.416 -15.1051   16.416 -15.1051   16.416   15.243   10.819   15.243   10.819 0.000000 0.000000 
1 1 1   22    4    1 o   16.609   8.2149  -1.1989   11.851 -15.8670   16.455   14.609   17.082   15.789   8.0378   19.892   9.8431 -4.103896 12.70798 
1 1 1   22    4    2 o   17.037   8.3573   1.2650   11.450   12.339   15.424 -12.3285   17.089   19.610   9.6358   16.282   8.2794 3.328533 12.70423 
1 1 1   22    4    3 o   26.605   11.225   27.802   12.036   16.839   16.228   41.204   17.943   20.327   9.9667   25.242   11.857 -4.915096 15.48976 
1 1 1   22    4    4 o   15.771   7.8258  -3.6132   11.088 -17.6902   14.651   15.259   16.963   14.952   7.6094   19.823   9.8086 -4.870172 12.41419 
1 1 1   22    4    5 o   16.553   8.3186  -3.9109   14.415  -3.9109   14.415   0.0000   0.0000   16.553   8.3186  ?   ?  0.000000 8.318570 
1 1 1   22    4    6 o   13.426   6.8727 -27.5531   13.547 -27.5531   13.547   0.0000   0.0000   13.426   6.8727  ?   ?  0.000000 6.872653 
1 1 1   22    4    7 o   16.259   8.0137  -0.0823   10.943 -12.8469   14.227   18.408   17.123   15.154   7.6904   19.897   9.8472 -4.743251 12.49438 
1 1 1   22    4    8 o   19.467   9.2217   12.025   11.273   4.7565   14.332   23.819   18.256   17.572   8.7489   20.341   10.085 -2.769424 13.35099 
1 1 1   22    4    9 o   18.706   8.9405   10.117   11.085   6.5904   14.366   15.308   17.429   17.724   8.8142   18.948   9.4676 -1.223627 12.93542 
1 1 1   22    4   10 o   15.520   7.7175  -1.9544   11.006   7.4244   14.216 -15.9859   17.388   17.683   8.7892   15.301   7.8290 2.381675 11.77044 
1 1 1   22    4   11 o   16.014   7.9247   1.0437   11.084  -1.8724   14.330   5.3857   17.486   16.064   8.1014   17.225   8.7180 -1.161098 11.90108 
1 1 1   22    4   12 o   21.131   9.8034   20.189   11.659   21.679   14.926   17.856   18.672   19.840   9.6921   18.374   9.2637 1.466463 13.40722 
1 1 1   22    4   13 o   16.051   8.1601  -0.9126   16.538   0.0000   0.0000  -0.9126   16.538  ?   ?    16.051   8.1601 0.000000 8.160129 
1 1 1   22    4   14 o   15.713   7.7998   2.2805   11.048   10.074   14.565  -8.2781   16.953   17.165   8.5883   15.195   7.7711 1.970173 11.58232 
1 1 1   22    4   15 o   15.304   7.8190  -4.3070   16.760   0.0000   0.0000  -4.3070   16.760  ?   ?    15.304   7.8190 0.000000 7.818953 
1 1 1   22    4   16 o   16.812   8.5005   12.855   16.380   0.0000   0.0000   12.855   16.380  ?   ?    16.812   8.5005 0.000000 8.500486 
1 1 1   22    4   17 o   14.108   7.0788  -2.1672   10.235 -18.1101   13.116   22.657   16.366   12.951   6.6389   17.733   8.9053 -4.782786 11.10766 
1 1 1   22    4   18 o   13.806   6.9494  -2.8425   10.277   5.0896   13.010 -16.0036   16.759   15.355   7.7406   13.757   7.0736 1.598528 10.48585 
1 1 1   22    5    0 o   19.491   12.844   3.5103   15.084   3.5103   15.084   3.5103   15.084   19.491   12.844   19.491   12.844 0.000000 0.000000 
1 1 1   22    5    1 o   19.008   9.0477   12.029   11.111   17.394   15.201   5.8736   16.281   19.339   9.5148   17.379   8.7479 1.959784 12.92509 
1 1 1   22    5    2 o   19.440   9.1924   13.438   11.107   19.953   15.698   6.9072   15.718   19.673   9.6774   17.485   8.7733 2.187607 13.06227 
1 1 1   22    5    3 o   18.371   8.8285   10.256   11.138   1.6895   15.518   19.357   15.995   16.713   8.4288   19.417   9.5924 -2.703754 12.76945 
1 1 1   22    5    4 o   19.363   9.5354   18.737   15.379   18.737   15.379   0.0000   0.0000   19.363   9.5354  ?   ?  0.000000 9.535389 
1 1 1   22    5    5 f   17.389   8.6966   7.6699   14.862   7.6699   14.862   0.0000   0.0000   17.389   8.6966  ?   ?  0.000000 8.696600 
1 1 1   22    5    6 o   18.142   8.7387   10.397   11.066   17.088   14.836   2.0077   16.614   18.917   9.3251   16.583   8.4042 2.333797 12.55340 
1 1 1   22    5    7 o   17.022   8.3240   6.7234   11.094  -4.7849   15.128   20.112   16.317   15.540   7.8907   18.932   9.4112 -3.391959 12.28147 
1 1 1   22    5    8 o   15.644   7.7647   1.2223   10.939   8.8451   14.497  -8.8549   16.668   17.196   8.5984   15.265   7.7989 1.930517 11.60843 
1 1 1   22    5    9 o   13.602   6.8827  -9.7980   10.860 -19.4680   14.599   2.1828   16.250   13.761   7.0512   16.176   8.2102 -2.414950 10.82253 
1 1 1   22    5   10 o   11.925   6.1014 -21.4585   10.555 -25.4079   13.300 -14.7374   17.350   12.737   6.5397   14.638   7.5130 -1.900900 9.960557 
1 1 1   22    5   11 o   15.414   7.6685   2.1997   10.923   15.799   14.244 -17.2169   17.019   17.790   8.8350   14.260   7.3251 3.530105 11.47670 
1 1 1   22    5   12 o   13.421   6.7701  -6.8685   10.039  -6.9339   13.156  -6.7774   15.532   14.273   7.2584   14.702   7.5127 -0.4295006 10.44628 
1 1 1   22    5   13 o   17.261   8.7046   18.865   16.542   0.0000   0.0000   18.865   16.542  ?   ?    17.261   8.7046 0.000000 8.704629 
1 1 1   22    5   14 o   14.064   7.0568  -1.6280   10.172   1.6151   12.936  -6.8811   16.464   14.959   7.5623   14.451   7.4101 0.5080042 10.58766 
1 1 1   22    5   15 o   12.932   6.5429  -6.8720   9.7965 -18.8230   12.433   12.696   15.909   12.440   6.3833   16.043   8.1406 -3.602782 10.34486 
1 1 1   22    5   16 o   15.392   7.8491   9.2687   16.233   0.0000   0.0000   9.2687   16.233  ?   ?    15.392   7.8491 0.000000 7.849082 
1 1 1   22    5   17 o   14.945   7.6485   7.4182   16.678   0.0000   0.0000   7.4182   16.678  ?   ?    14.945   7.6485 0.000000 7.648490 
1 1 1   22    6    0 o   20.633   13.152   7.8459   14.116   7.8459   14.116   7.8459   14.116   20.633   13.152   20.633   13.152 0.000000 0.000000 
1 1 1   22    6    1 f   19.491   9.1251   17.279   10.475   14.716   15.915   19.238   13.913   17.184   8.6496   18.371   9.0510 -1.186792 12.51948 
1 1 1   22    6    2 o   17.414   8.6296   13.749   13.307   17.089   15.544   4.5825   25.749   17.543   8.7914   16.046   8.2752 1.496975 12.07338 
1 1 1   22    6    3 o   21.639   10.035   27.576   12.195   18.250   13.723   62.602   26.595   18.131   8.9436   19.122   9.7759 -0.9910030 13.24982 
1 1 1   22    6    4 o   15.903   7.7685   5.6722   9.5846   15.205   13.128  -5.2099   14.026   17.605   8.6959   14.581   7.4228 3.023921 11.43314 
1 1 1   22    6    5 o   14.245   7.0862  -0.7598   9.3182  -3.3142   12.659   2.2611   13.766   14.513   7.3534   15.372   7.7747 -0.8586903 10.70132 
1 1 1   22    6    6 o   16.414   7.9232   7.9281   9.2108   6.6588   12.373   9.5059   13.795   15.903   7.9507   16.294   8.1816 -0.3910961 11.40841 
1 1 1   22    6    7 o   13.403   6.7166  -3.8221   9.0700   4.6866   12.139 -14.5768   13.647   15.454   7.7482   13.359   6.8432 2.095016 10.33750 
1 1 1   22    6    8 o   13.853   6.8905  -0.8636   8.8014   3.7443   11.833  -6.5709   13.169   15.168   7.6108   13.958   7.1136 1.210188 10.41762 
1 1 1   22    6    9 o   18.116   8.4566   13.579   8.8892   9.9572   11.716   18.492   13.646   16.155   8.0213   17.337   8.6162 -1.181454 11.77203 
1 1 1   22    6   10 o   13.427   6.7201  -2.0952   8.9473  -1.8654   11.631  -2.4283   14.003   14.034   7.1037   14.278   7.2822 -0.2441301 10.17316 
1 1 1   22    6   11 o   13.967   6.9814   0.6116   9.5142   10.701   11.930 -17.0227   15.771   15.894   7.9244   13.213   6.7974 2.681093 10.44029 
1 1 1   22    6   12 o   16.947   8.0945   12.505   9.0555   6.0119   12.105   20.755   13.645   14.900   7.5053   17.012   8.4810 -2.112848 11.32508 
1 1 1   22    6   13 o   16.484   8.1753   16.350   12.034   5.7376   26.370   19.142   13.525   14.611   7.5702   16.507   8.2615 -1.895975 11.20539 
1 1 1   22    6   14 o   12.206   6.1668  -5.3840   8.5188  -3.0309   11.327  -8.4481   12.926   13.242   6.7342   12.938   6.6298 0.3035526 9.450066 
1 1 1   22    7    0 o   25.522   15.000   18.102   15.252   18.102   15.252   18.102   15.252   25.522   15.000   25.522   15.000 0.000000 0.000000 
1 1 1   22    7    1 o   13.515   6.9011  -4.3380   12.891  -4.3380   12.891   0.0000   0.0000   13.515   6.9011  ?   ?  0.000000 6.901059 
1 1 1   22    7    2 o   15.625   7.7910   11.189   11.539   13.188   12.925   3.3388   25.611   15.717   7.8956   14.537   7.5300 1.179646 10.91063 
1 1 1   22    7    3 o   11.654   5.9375 -11.2324   9.1043  -6.7146   12.350 -16.6108   13.475   13.129   6.7081   12.490   6.4188 0.6395178 9.284343 
1 1 1   22    7    4 o   13.281   6.6635  -0.6711   9.0588  -2.4863   12.318   1.4669   13.368   13.539   6.8984   14.073   7.1720 -0.5341692 9.951164 
1 1 1   22    7    5 o   15.716   7.6550   10.044   9.1182   0.6718   12.439   20.928   13.405   13.857   7.0479   16.611   8.3003 -2.754070 10.88887 
1 1 1   22    7    6 o   13.356   6.6938   0.3804   9.0262   3.9379   12.138  -4.0207   13.501   14.171   7.1822   13.394   6.8567 0.7772846 9.929703 
1 1 1   22    7    7 o   15.376   7.5345   9.6985   9.2297   4.1682   12.461   16.420   13.738   14.109   7.1640   15.581   7.8667 -1.471554 10.63991 
1 1 1   22    7    8 o   12.219   6.1910  -5.2329   8.9782  -1.2134   11.854 -10.6404   13.750   13.319   6.7845   12.700   6.5271 0.6193857 9.414509 
1 1 1   22    7    9 o   13.105   6.5837   0.5014   8.9928  -2.8820   11.934   4.9460   13.679   13.035   6.6545   13.963   7.1280 -0.9280853 9.751491 
1 1 1   22    7   10 o   10.812   5.5377 -14.6232   8.9209 -14.6922   11.768 -14.5298   13.679   11.773   6.0501   12.209   6.2835 -0.4356127 8.722746 
1 1 1   22    7   11 o   13.016   6.5550   1.1655   9.2093  -9.1980   11.927   16.467   14.492   12.185   6.2524   14.769   7.5209 -2.583323 9.780434 
1 1 1   22    8    0 o   21.809   15.031   12.186   25.631   12.186   25.631   12.186   25.631   21.809   15.031   21.809   15.031 0.000000 0.000000 
1 1 1   22    8    1 o   12.587   6.4371  -0.3064   11.629 -25.6517   25.788   6.1626   13.028   12.404   6.4484   13.264   6.7862 -0.8603945 9.361318 
1 1 1   22    8    2 o   11.611   5.9391  -6.8984   9.9384 -24.1851   13.020   17.233   15.384   11.002   5.6819   14.031   7.1927 -3.029364 9.166180 
1 1 1   22    8    3 o   10.600   5.4481 -15.6948   9.6048  -1.0429   12.620 -35.8658   14.807   12.538   6.4334   10.820   5.6080 1.718539 8.534559 
1 1 1   22    8    4 o   13.291   6.6805   5.9381   9.3133   2.8869   12.832   9.3345   13.538   12.854   6.5878   13.430   6.8746 -0.5764627 9.521555 
1 1 1   22    8    5 o   12.960   6.5281   4.3807   9.1529   7.5738   12.317   0.4433   13.678   13.264   6.7706   12.617   6.4848 0.6466103 9.375113 
1 1 1   22    8    6 o   12.156   6.1666  -0.1626   9.0875  -3.9655   12.517   4.0759   13.215   12.123   6.2308   12.829   6.5825 -0.7054672 9.063816 
1 1 1   22    8    7 o   15.665   7.6681   18.322   9.4866   22.566   12.999   13.487   13.876   14.695   7.4458   13.527   6.9268 1.167630 10.16960 
1 1 1   23    0    1 o   16.834   11.632  -3.2334   15.587  -3.2334   15.587  -3.2334   15.587   16.834   11.632   16.834   11.632 0.000000 0.000000 
1 1 1   23    0    2 o   15.861   11.100  -6.7663   15.452  -6.7663   15.452  -6.7663   15.452   15.861   11.100   15.861   11.100 0.000000 0.000000 
1 1 1   23    0    3 o   13.449   9.8754 -40.9077   20.980 -40.9077   20.980 -40.9077   20.980   13.449   9.8754   13.449   9.8754 0.000000 0.000000 
1 1 1   23    0    4 o   18.942   13.195  -2.3477   21.147  -2.3477   21.147  -2.3477   21.147   18.942   13.195   18.942   13.195 0.000000 0.000000 
1 1 1   23    0    5 o   14.409   10.286 -13.6813   15.646 -13.6813   15.646 -13.6813   15.646   14.409   10.286   14.409   10.286 0.000000 0.000000 
1 1 1   23    0    6 o   15.518   10.896  -7.2065   15.256  -7.2065   15.256  -7.2065   15.256   15.518   10.896   15.518   10.896 0.000000 0.000000 
1 1 1   23    0    7 o   22.873   14.204   13.906   15.334   13.906   15.334   13.906   15.334   22.873   14.204   22.873   14.204 0.000000 0.000000 
1 1 1   23    0    8 o   14.491   10.311 -11.4683   15.264 -11.4683   15.264 -11.4683   15.264   14.491   10.311   14.491   10.311 0.000000 0.000000 
1 1 1   23    0    9 o   14.283   10.190 -12.2425   15.283 -12.2425   15.283 -12.2425   15.283   14.283   10.190   14.283   10.190 0.000000 0.000000 
1 1 1   23    0   10 o   19.903   13.028   8.4625   15.134   8.4625   15.134   8.4625   15.134   19.903   13.028   19.903   13.028 0.000000 0.000000 
1 1 1   23    0   11 o   17.649   12.595  -8.3171   23.404  -8.3171   23.404  -8.3171   23.404   17.649   12.595   17.649   12.595 0.000000 0.000000 
1 1 1   23    0   12 o   14.534   10.306  -8.4462   14.776  -8.4462   14.776  -8.4462   14.776   14.534   10.306   14.534   10.306 0.000000 0.000000 
1 1 1   23    1    0 o   12.314   8.9418 -22.5641   14.388 -22.5641   14.388 -22.5641   14.388   12.314   8.9418   12.314   8.9418 0.000000 0.000000 
1 1 1   23    1    1 o   13.275   6.7272  -4.7349   10.624   3.2141   14.868 -13.0277   15.186   14.722   7.5080   13.360   6.8661 1.362254 10.17414 
1 1 1   23    1    2 f   13.755   6.9391  -1.3184   10.560 -13.8591   14.593   12.470   15.302   13.172   6.7672   15.669   7.9543 -2.497043 10.44349 
1 1 1   23    1    3 o   16.154   8.1728   16.990   15.288   35.607   19.990  -9.2386   23.728   17.040   8.6915   14.301   7.4025 2.739121 11.41660 
1 1 1   23    1    4 f   13.468   6.9064  -8.6542   14.316 -23.7533   18.921   11.567   21.896   13.219   6.8280   15.139   7.7993 -1.919601 10.36579 
1 1 1   23    1    5 o   11.785   6.0317 -15.3056   10.401 -10.6826   14.641 -20.0156   14.778   13.298   6.8297   12.654   6.5137 0.6440859 9.437897 
1 1 1   23    1    6 o   14.767   7.3885   5.8899   10.776  -1.3626   15.174   13.270   15.306   14.044   7.1957   15.449   7.8540 -1.404987 10.65194 
1 1 1   23    1    7 o   14.607   7.3134   5.5547   10.641   11.548   14.812  -0.8391   15.298   15.187   7.7214   14.001   7.1769 1.186354 10.54174 
1 1 1   23    1    8 o   14.412   7.2289   5.1028   10.624   9.2550   14.730   0.6005   15.339   14.815   7.5483   14.013   7.1832 0.8025599 10.41992 
1 1 1   23    1    9 o   14.944   7.4695   8.8821   10.888   13.298   14.839   3.7319   16.025   15.087   7.6761   14.158   7.2633 0.9293041 10.56777 
1 1 1   23    1   10 o   13.002   6.5997  -2.3901   10.517   21.793   14.232 -31.4809   15.609   16.057   8.0946   11.809   6.1030 4.247598 10.13749 
1 1 1   23    1   11 o   12.813   6.6035 -12.0114   15.956 -19.9409   23.671  -5.4078   21.602   13.141   6.8185   13.529   7.0047 -0.3876610 9.775416 
1 1 1   23    1   12 o   15.387   7.6407   13.677   10.642   14.195   14.335   13.040   15.884   14.690   7.4808   14.416   7.3842 0.2741938 10.51139 
1 1 1   23    2    0 o   16.404   11.344  -3.2790   14.905  -3.2790   14.905  -3.2790   14.905   16.404   11.344   16.404   11.344 0.000000 0.000000 
1 1 1   23    2    1 o   14.714   7.3455   5.6455   10.387   12.018   14.281  -1.5122   15.135   15.394   7.8008   14.013   7.1801 1.381328 10.60221 
1 1 1   23    2    2 o   14.533   7.2749   4.8133   10.508   6.6731   14.639   2.8364   15.093   14.743   7.5126   14.371   7.3486 0.3716869 10.50906 
1 1 1   23    2    3 o   15.627   7.9102   14.688   14.435   10.776   17.700   22.457   24.945   14.957   7.6706   15.226   7.8634 -0.2685738 10.98507 
1 1 1   23    2    4 o   16.392   8.1429   16.662   12.133   13.441   17.418   19.699   16.910   15.116   7.7423   15.717   8.0146 -0.6004658 11.14347 
1 1 1   23    2    5 o   12.579   6.3995  -6.7495   10.303 -19.0584   14.004   7.7737   15.211   12.349   6.3557   14.658   7.4854 -2.308925 9.819714 
1 1 1   23    2    6 o   12.998   6.5933  -3.3151   10.377  -7.2510   14.165   1.2445   15.246   13.197   6.7742   13.989   7.1705 -0.7926378 9.864378 
1 1 1   23    2    7 o   12.688   6.4420  -4.5397   10.066   2.0460   13.519 -12.7355   15.081   13.899   7.0945   12.847   6.6114 1.051660 9.697584 
1 1 1   23    2    8 o   13.048   6.6150  -1.7748   10.355   2.6309   13.903  -7.2638   15.519   13.861   7.0851   13.179   6.7782 0.6821728 9.805226 
1 1 1   23    2    9 o   10.822   5.5605 -19.3013   9.8979 -23.2607   12.909 -13.6532   15.418   11.528   5.9410   12.652   6.5193 -1.124403 8.820243 
1 1 1   23    2   10 o   12.996   6.5883  -0.5427   10.262   2.3588   13.512  -4.4965   15.773   13.568   6.9391   13.155   6.7695 0.4126520 9.694189 
1 1 1   23    2   11 o   13.195   6.7884  -1.7959   15.738   19.864   24.041 -18.0390   20.819   14.162   7.3342   12.766   6.6178 1.395454 9.878580 
1 1 1   23    3    0 o   17.379   12.072  -2.6108   17.355  -2.6108   17.355  -2.6108   17.355   17.379   12.072   17.379   12.072 0.000000 0.000000 
1 1 1   23    3    1 o   12.101   6.2130 -13.4631   11.977 -20.7948   17.150  -6.4829   16.734   12.602   6.5087   13.338   6.8687 -0.7360554 9.462708 
1 1 1   23    3    2 o   13.186   6.7974  -9.1876   17.057  -9.1876   17.057   0.0000   0.0000   13.186   6.7974  ?   ?  0.000000 6.797356 
1 1 1   23    3    3 o   15.619   7.9765   25.728   17.278   25.728   17.278   0.0000   0.0000   15.619   7.9765  ?   ?  0.000000 7.976457 
1 1 1   23    3    4 o   12.757   6.5235  -5.5531   11.909   0.9487   16.385 -12.8338   17.339   13.691   7.0374   12.938   6.6770 0.7528296 9.700914 
1 1 1   23    3    5 o   13.658   6.9499   2.8592   12.199   9.2945   16.662  -4.5754   17.909   14.209   7.2971   13.361   6.8908 0.8485622 10.03651 
1 1 1   23    3    6 o   13.121   6.6581   0.0290   10.655  -3.9519   15.807   3.3442   14.425   13.193   6.7882   13.678   7.0084 -0.4849024 9.756855 
1 1 1   23    3    7 o   13.079   6.6363   0.3850   10.564  -0.7370   15.662   1.3215   14.309   13.313   6.8453   13.410   6.8787 -0.9702873E-01 9.704333 
1 1 1   23    3    8 o   12.970   6.5925   0.1264   10.758  -4.3767   15.895   3.9330   14.614   12.988   6.6890   13.526   6.9392 -0.5381384 9.638192 
1 1 1   23    3    9 f   11.871   6.0746  -8.0173   10.493 -22.9450   15.287   5.2811   14.429   11.773   6.0828   13.517   6.9315 -1.743811 9.222047 
1 1 1   23    3   10 f   12.135   6.2006  -4.8945   10.577 -10.3814   15.249   0.1937   14.684   12.351   6.3696   12.996   6.6791 -0.6447935 9.229422 
1 1 1   23    4    0 o   25.994   15.746   22.108   17.799   22.108   17.799   22.108   17.799   25.994   15.746   25.994   15.746 0.000000 0.000000 
1 1 1   23    4    1 o   13.159   6.7794   0.8523   16.574   0.8523   16.574   0.0000   0.0000   13.159   6.7794  ?   ?  0.000000 6.779428 
1 1 1   23    4    2 o   12.103   6.2448 -14.8099   15.050 -14.8099   15.050   0.0000   0.0000   12.103   6.2448  ?   ?  0.000000 6.244843 
1 1 1   23    4    3 f   13.100   6.6787   2.5693   11.688  -4.2291   15.790   10.807   17.382   12.765   6.5785   13.692   7.0488 -0.9268150 9.641667 
1 1 1   23    4    4 o   12.500   6.3916  -2.2963   11.408 -16.3256   15.139   16.138   17.354   11.966   6.1779   13.971   7.1847 -2.005374 9.475578 
1 1 1   23    4    5 o   12.094   6.1999  -5.9066   11.453   11.514   15.091 -29.5745   17.590   13.741   7.0494   11.673   6.0522 2.067924 9.290996 
1 1 1   23    4    6 o   13.236   6.7398   5.3166   11.618   10.608   15.395  -1.6832   17.707   13.565   6.9681   12.816   6.6193 0.7487326 9.610879 
1 1 1   23    4    7 o   11.814   6.0641  -7.3205   11.325  -2.0900   14.616 -15.1787   17.915   12.577   6.4741   12.146   6.2913 0.4314289 9.027408 
1 1 1   23    4    8 o   13.182   6.7118   6.4640   11.498   6.5747   14.824   6.2969   18.216   13.086   6.7252   13.018   6.7230 0.6829929E-01 9.509322 
1 1 1   23    5    1 o   11.360   5.8846 -19.4922   15.705 -19.4922   15.705   0.0000   0.0000   11.360   5.8846  ?   ?  0.000000 5.884613 
1 1 1   23    5    2 o   13.174   6.6947   9.4192   11.036  -8.7832   15.308   29.119   15.926   11.808   6.1005   14.189   7.2768 -2.381018 9.495686 
1 1 1   23    5    3 f   10.591   5.4602 -17.4465   11.040   0.9795   15.502 -36.4060   15.725   12.311   6.3518   10.659   5.5313 1.651714 8.422577 
#END OF REFLECTIONS
